data_global 
_audit_creation_date        "2020-06-22"
_audit_creation_method
;
CRYSTALS_ver_14.61_build_7243 + LaueG software
;

data_3a

_oxford_structure_analysis_title  'PdH'
_chemical_name_systematic         .
_chemical_melting_point           'not measured'

_cell_length_a                    11.9440(4)
_cell_length_b                    12.0368(6)
_cell_length_c                    22.8595(9)
_cell_angle_alpha                 91.871(4)
_cell_angle_beta                  104.635(3)
_cell_angle_gamma                 112.172(4)
_cell_volume                      2914.5(2)
 
_symmetry_cell_setting            'triclinic' 
_symmetry_space_group_name_H-M    'P -1 ' 
_symmetry_space_group_name_Hall   '-P 1' 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   6.6484 'ILL Blue Book'
 H       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000  -3.7409 'ILL Blue Book'
 Mg      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   5.3750 'ILL Blue Book'
 N       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   9.3600 'ILL Blue Book'
 P       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   5.1300 'ILL Blue Book'
 Pd      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   5.9100 'ILL Blue Book'
 
 
_cell_formula_units_Z                    2

# Given Formula = C58 H97 Mg1 N2 P2 Pd1 
# Dc =      1.16 Fooo =    126.01 Mu =      0.00 M =   1015.07
# Found Formula = C58 H97 Mg1 N2 P2 Pd1 
# Dc =      1.16 FOOO =    126.01 Mu =      0.00 M =   1015.07

_chemical_formula_sum             'C58 H97 Mg1 N2 P2 Pd1'
_chemical_formula_moiety          'C55 H90 Mg1 N2 P2 Pd1, 0.5(C6 H14)'
_chemical_compound_source                .
_chemical_formula_weight           1015.07

_cell_special_details
;
Cell obtained by the Laue method is inaccurate and indicative only. 
Unit cell used for refinement taken from the corresponding X-ray data
;

_cell_measurement_radiation       'X-ray'
_cell_measurement_wavelength      '1.54184'
_cell_measurement_reflns_used     8239
_cell_measurement_theta_min       3.9820
_cell_measurement_theta_max       73.2830
_cell_measurement_temperature     173(2)
 
_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_min           0.2 
_exptl_crystal_size_mid           0.4 
_exptl_crystal_size_max           1.4 
 
_exptl_crystal_density_diffrn     1.157 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              126.01 
_exptl_absorpt_coefficient_mu     0.000 
 
# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type    none 
_diffrn_radiation_probe          'neutron'
_diffrn_radiation_type           'neutron'
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  'KOALA'
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       'Laue'
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2018)'
_diffrn_measurement_details  
;
'21 images, exposure time 10000 seconds'
;
# _diffrn_radiation_wavelength           0.85000
# If you wish to read this CIF into your refinement program
# of choice and refine the model yourself, uncomment the line above starting
# '_diffrn_radiation_wavelength' to use a wavelength of 0.85 Angstroms.

_reflns_special_details
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 1.100
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: off
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 7.7 ( 6.6)%  wR2 = 9.9 ( 7.8)%  GOOF = 1.3  (  2832 reflns > 4 sig)
    R =29.4 (26.7)%  wR2 =21.7 (19.3)%  GOOF = 1.1  (all 18460 reflns)
  Summary of refineable correction factors:
    File scale factor    min= -4.3%  max=  4.1%  ave=  0.2%  st.dev.=  1.9%
    Wavelength spectra   min= -3.3%  max=  3.0%  ave= -0.2%  st.dev.=  1.0%
    Refined efficiency   min= -8.7%  max= 22.9%  ave= -0.4%  st.dev.=  7.8%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'MAATEL/ANSTO control program'
_computing_cell_refinement        'CrysAlisPro (Agilent, 2011)' 
_computing_data_reduction
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2018)'
_computing_structure_solution     'Refinement of X-ray structure' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_ambient_temperature          173
_diffrn_reflns_number                18532
_diffrn_reflns_av_unetI/netI         0.3605
_reflns_number_total                 3625
_diffrn_reflns_av_R_equivalents      0.2813
# Number of reflections with Friedels Law is 3625 
# Theoretical number of reflections is about 9206 
 
 
_diffrn_reflns_theta_min             2.298 
_diffrn_reflns_theta_max             50.37
_diffrn_measured_fraction_theta_max  0.787 
 
_diffrn_reflns_theta_full            50.27
_diffrn_measured_fraction_theta_full 0.795 
 
 
_diffrn_reflns_limit_h_min             -10
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min             -10
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min             -20
_diffrn_reflns_limit_l_max              20
_reflns_limit_h_min                    -10 
_reflns_limit_h_max                     10 
_reflns_limit_k_min                    -10 
_reflns_limit_k_max                     10 
_reflns_limit_l_min                      0 
_reflns_limit_l_max                     20 
 
_oxford_diffrn_Wilson_B_factor    1.04 
_oxford_diffrn_Wilson_scale       83.57 
 
_atom_sites_solution_primary      other  #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -0.94 
_refine_diff_density_max          0.91 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
# Explicitly named reflections are ALWAYS excluded from R&wR 
 
# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref   I>3.0\s(I)
_refine_ls_number_restraints      1364 
_refine_ls_number_parameters      1400 
_refine_ls_number_reflns          1534 
_oxford_refine_ls_R_factor_ref    0.1089 
_refine_ls_wR_factor_ref          0.1370 
_refine_ls_goodness_of_fit_ref    0.9695 
_refine_ls_shift/su_max           0.0005622 
_refine_ls_shift/su_mean          0.0000137 
 
 
# Computed with no filters except I/sigma = -10 
_oxford_reflns_number_all         3625 
_refine_ls_R_factor_all           0.2490 
_refine_ls_wR_factor_all          0.4397 
 
# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression                I>2.0σ(I)
_reflns_number_gt                 1899 
_refine_ls_R_factor_gt            0.1411 
_refine_ls_wR_factor_gt           0.1871 
 
 
_refine_ls_structure_factor_coef  F 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     mixed          #undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 6.49 4.98 2.05 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Agilent (2011). CrysAlisPro. 
 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 

Piltz, R., Acta Cryst. (2018). J. Appl. Cryst. 51, 963-965.

Prince, E. 
Mathematical Techniques in Crystallography 
and Materials Science 
Springer-Verlag, New York, 1982. 

Watkin, D.J. (1994). 
Acta Cryst, A50, 411-437. 

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK.

Wilkinson, C., Khamis, H.W., Stansfield, R.F.D., & McIntyre, G.J.,  
(1988), J. Appl. Cryst., 21, 471. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pd1 Pd 0.505(2) 0.227(2) 0.1982(10) 0.0385 1.0000 Uani . U . . . . 
P1 P 0.450(3) 0.066(3) 0.1209(12) 0.0400 1.0000 Uani . U . . . . 
P2 P 0.516(3) 0.354(3) 0.1265(12) 0.0371 1.0000 Uani . U . . . . 
Mg1 Mg 0.539(3) 0.320(3) 0.3047(11) 0.0440 1.0000 Uani . U . . . . 
N1 N 0.4169(17) 0.3266(17) 0.3513(7) 0.0503 1.0000 Uani . U . . . . 
N2 N 0.6886(16) 0.4119(17) 0.3819(7) 0.0495 1.0000 Uani . U . . . . 
C1 C 0.439(2) 0.337(2) 0.4111(9) 0.0526 1.0000 Uani D U . . . . 
C2 C 0.556(3) 0.355(2) 0.4508(12) 0.0540 1.0000 Uani . U . . . . 
C3 C 0.674(2) 0.402(2) 0.4391(9) 0.0521 1.0000 Uani D U . . . . 
C4 C 0.3367(18) 0.3147(18) 0.4444(7) 0.0574 1.0000 Uani D U . . . . 
C5 C 0.7920(19) 0.4490(17) 0.4910(8) 0.0574 1.0000 Uani D U . . . . 
C6 C 0.293(2) 0.308(2) 0.3133(7) 0.0503 1.0000 Uani D U . . . . 
C7 C 0.2759(18) 0.413(2) 0.2917(6) 0.0556 1.0000 Uani D U . . . . 
C8 C 0.1587(19) 0.393(2) 0.2492(6) 0.0643 1.0000 Uani D U . . . . 
C9 C 0.0602(19) 0.276(2) 0.2282(7) 0.0733 1.0000 Uani D U . . . . 
C10 C 0.0831(18) 0.174(2) 0.2517(7) 0.0722 1.0000 Uani D U . . . . 
C11 C 0.1993(19) 0.190(2) 0.2943(7) 0.0666 1.0000 Uani D U . . . . 
C12 C 0.3824(19) 0.5372(18) 0.3128(8) 0.0590 1.0000 Uani D U . . . . 
C13 C 0.3670(18) 0.6315(18) 0.2694(8) 0.0727 1.0000 Uani D U . . . . 
C14 C 0.3927(19) 0.5901(19) 0.3768(8) 0.0736 1.0000 Uani D U . . . . 
C15 C 0.211(2) 0.077(2) 0.3159(10) 0.0764 1.0000 Uani D U . . . . 
C16 C 0.119(2) 0.0168(18) 0.3501(9) 0.0828 1.0000 Uani D U . . . . 
C17 C 0.2121(19) -0.0012(17) 0.2665(9) 0.0814 1.0000 Uani D U . . . . 
C18 C 0.816(2) 0.476(2) 0.3741(3) 0.0504 1.0000 Uani D U . . . . 
C19 C 0.8791(19) 0.404(2) 0.3634(2) 0.0536 1.0000 Uani D U . . . . 
C20 C 0.9941(18) 0.467(2) 0.3523(2) 0.0580 1.0000 Uani D U . . . . 
C21 C 1.0401(17) 0.593(2) 0.3522(2) 0.0625 1.0000 Uani D U . . . . 
C22 C 0.971(2) 0.661(2) 0.3634(3) 0.0610 1.0000 Uani D U . . . . 
C23 C 0.853(2) 0.601(2) 0.3749(3) 0.0566 1.0000 Uani D U . . . . 
C24 C 0.8360(19) 0.272(2) 0.3642(9) 0.0606 1.0000 Uani D U . . . . 
C25 C 0.9236(19) 0.2384(18) 0.4147(10) 0.0827 1.0000 Uani D U . . . . 
C26 C 0.8130(18) 0.207(2) 0.3017(9) 0.0760 1.0000 Uani D U . . . . 
C27 C 0.7781(19) 0.6710(19) 0.3852(9) 0.0619 1.0000 Uani D U . . . . 
C28 C 0.737(2) 0.7226(19) 0.3258(9) 0.0781 1.0000 Uani D U . . . . 
C29 C 0.8581(18) 0.779(2) 0.4381(10) 0.0795 1.0000 Uani D U . . . . 
C32 C 0.4636(19) 0.136(2) 0.0509(9) 0.0434 1.0000 Uani D U . . . . 
C33 C 0.4499(18) 0.255(2) 0.0523(9) 0.0406 1.0000 Uani D U . . . . 
C35 C 0.281(2) -0.048(2) 0.1012(8) 0.0478 1.0000 Uani D U . . . . 
C36 C 0.1954(19) 0.0227(18) 0.0966(9) 0.0525 1.0000 Uani D U . . . . 
C37 C 0.059(2) -0.068(2) 0.0872(9) 0.0614 1.0000 Uani D U . . . . 
C38 C 0.016(2) -0.166(2) 0.0315(10) 0.0674 1.0000 Uani D U . . . . 
C39 C 0.102(2) -0.231(2) 0.0350(10) 0.0670 1.0000 Uani D U . . . . 
C40 C 0.237(2) -0.139(2) 0.0451(9) 0.0588 1.0000 Uani D U . . . . 
C41 C 0.543(2) -0.0277(18) 0.1206(8) 0.0446 1.0000 Uani D U . . . . 
C42 C 0.5278(18) -0.1084(18) 0.1729(8) 0.0479 1.0000 Uani D U . . . . 
C43 C 0.614(2) -0.1793(18) 0.1769(9) 0.0537 1.0000 Uani D U . . . . 
C44 C 0.752(2) -0.0980(19) 0.1873(9) 0.0582 1.0000 Uani D U . . . . 
C45 C 0.7631(19) -0.0237(19) 0.1342(9) 0.0564 1.0000 Uani D U . . . . 
C46 C 0.6840(19) 0.0499(19) 0.1294(8) 0.0507 1.0000 Uani D U . . . . 
C47 C 0.672(2) 0.4605(19) 0.1253(8) 0.0417 1.0000 Uani D U . . . . 
C48 C 0.7546(18) 0.3886(18) 0.1262(8) 0.0448 1.0000 Uani D U . . . . 
C49 C 0.8887(19) 0.4750(18) 0.1265(9) 0.0527 1.0000 Uani D U . . . . 
C50 C 0.9498(18) 0.5759(19) 0.1806(9) 0.0579 1.0000 Uani D U . . . . 
C51 C 0.864(2) 0.6442(19) 0.1803(9) 0.0577 1.0000 Uani D U . . . . 
C52 C 0.7345(19) 0.5626(18) 0.1812(8) 0.0486 1.0000 Uani D U . . . . 
C53 C 0.4183(19) 0.4464(18) 0.1179(8) 0.0414 1.0000 Uani D U . . . . 
C54 C 0.4169(18) 0.5089(18) 0.0613(8) 0.0461 1.0000 Uani D U . . . . 
C55 C 0.331(2) 0.5773(18) 0.0552(9) 0.0485 1.0000 Uani D U . . . . 
C56 C 0.1973(19) 0.4895(18) 0.0497(8) 0.0485 1.0000 Uani D U . . . . 
C57 C 0.1932(18) 0.4240(18) 0.1049(8) 0.0475 1.0000 Uani D U . . . . 
C58 C 0.2853(18) 0.3624(18) 0.1187(8) 0.0466 1.0000 Uani D U . . . . 
H1 H 0.509(4) 0.167(4) 0.2646(16) 0.0383 1.0000 Uani . U . . . . 
H21 H 0.565(4) 0.360(4) 0.495(2) 0.0543 1.0000 Uani . U . . . . 
H41 H 0.317(3) 0.236(3) 0.4590(15) 0.0589 1.0000 Uani D U . . . . 
H42 H 0.369(3) 0.379(3) 0.4797(12) 0.0591 1.0000 Uani D U . . . . 
H43 H 0.258(3) 0.316(3) 0.4159(12) 0.0586 1.0000 Uani D U . . . . 
H51 H 0.852(3) 0.415(3) 0.4831(13) 0.0592 1.0000 Uani D U . . . . 
H52 H 0.831(3) 0.538(3) 0.4944(15) 0.0595 1.0000 Uani D U . . . . 
H53 H 0.772(3) 0.426(3) 0.5305(12) 0.0589 1.0000 Uani D U . . . . 
H81 H 0.150(4) 0.470(3) 0.2345(13) 0.0636 1.0000 Uani D U . . . . 
H91 H -0.019(3) 0.273(5) 0.1979(9) 0.0735 1.0000 Uani D U . . . . 
H101 H 0.013(3) 0.091(3) 0.2367(14) 0.0736 1.0000 Uani D U . . . . 
H121 H 0.464(3) 0.523(4) 0.3132(19) 0.0592 1.0000 Uani D U . . . . 
H131 H 0.356(4) 0.597(3) 0.2244(13) 0.0735 1.0000 Uani D U . . . . 
H132 H 0.445(3) 0.711(3) 0.2835(15) 0.0732 1.0000 Uani D U . . . . 
H133 H 0.288(3) 0.647(3) 0.2710(16) 0.0732 1.0000 Uani D U . . . . 
H141 H 0.312(3) 0.602(4) 0.3763(14) 0.0753 1.0000 Uani D U . . . . 
H142 H 0.406(4) 0.532(3) 0.4080(13) 0.0737 1.0000 Uani D U . . . . 
H143 H 0.468(3) 0.673(3) 0.3895(15) 0.0738 1.0000 Uani D U . . . . 
H151 H 0.306(3) 0.110(5) 0.350(2) 0.0774 1.0000 Uani D U . . . . 
H161 H 0.149(4) -0.048(3) 0.3770(17) 0.0838 1.0000 Uani D U . . . . 
H162 H 0.114(4) 0.086(3) 0.3812(16) 0.0832 1.0000 Uani D U . . . . 
H163 H 0.024(3) -0.034(3) 0.3171(15) 0.0836 1.0000 Uani D U . . . . 
H171 H 0.233(4) -0.077(3) 0.2850(16) 0.0822 1.0000 Uani D U . . . . 
H172 H 0.285(3) 0.051(3) 0.2453(17) 0.0823 1.0000 Uani D U . . . . 
H173 H 0.119(3) -0.037(3) 0.2317(15) 0.0815 1.0000 Uani D U . . . . 
H201 H 1.048(4) 0.422(4) 0.3439(3) 0.0581 1.0000 Uani D U . . . . 
H211 H 1.127(2) 0.642(4) 0.3438(4) 0.0628 1.0000 Uani D U . . . . 
H221 H 1.002(4) 0.755(3) 0.3637(5) 0.0618 1.0000 Uani D U . . . . 
H241 H 0.751(3) 0.253(4) 0.373(2) 0.0611 1.0000 Uani D U . . . . 
H251 H 0.936(4) 0.284(3) 0.4565(14) 0.0834 1.0000 Uani D U . . . . 
H252 H 0.884(3) 0.146(3) 0.4160(17) 0.0830 1.0000 Uani D U . . . . 
H253 H 1.011(3) 0.262(4) 0.4064(17) 0.0837 1.0000 Uani D U . . . . 
H261 H 0.777(4) 0.115(3) 0.3026(16) 0.0765 1.0000 Uani D U . . . . 
H262 H 0.748(3) 0.229(4) 0.2693(13) 0.0772 1.0000 Uani D U . . . . 
H263 H 0.898(3) 0.233(4) 0.2903(14) 0.0767 1.0000 Uani D U . . . . 
H271 H 0.704(3) 0.606(4) 0.394(2) 0.0626 1.0000 Uani D U . . . . 
H281 H 0.691(4) 0.771(4) 0.3329(15) 0.0793 1.0000 Uani D U . . . . 
H282 H 0.683(3) 0.656(3) 0.2933(13) 0.0789 1.0000 Uani D U . . . . 
H283 H 0.810(3) 0.773(3) 0.3135(16) 0.0786 1.0000 Uani D U . . . . 
H291 H 0.889(4) 0.749(3) 0.4754(14) 0.0811 1.0000 Uani D U . . . . 
H292 H 0.930(3) 0.837(3) 0.4264(17) 0.0802 1.0000 Uani D U . . . . 
H293 H 0.805(3) 0.820(3) 0.4452(16) 0.0803 1.0000 Uani D U . . . . 
H321 H 0.563(3) 0.155(4) 0.0493(17) 0.0444 1.0000 Uani D U . . . . 
H322 H 0.396(4) 0.072(3) 0.0101(14) 0.0435 1.0000 Uani D U . . . . 
H331 H 0.487(4) 0.305(3) 0.0181(14) 0.0416 1.0000 Uani D U . . . . 
H332 H 0.350(3) 0.240(4) 0.0404(16) 0.0407 1.0000 Uani D U . . . . 
H351 H 0.283(4) -0.089(4) 0.1421(14) 0.0480 1.0000 Uani D U . . . . 
H361 H 0.232(4) 0.087(4) 0.1373(16) 0.0523 1.0000 Uani D U . . . . 
H362 H 0.213(4) 0.084(3) 0.0646(17) 0.0544 1.0000 Uani D U . . . . 
H371 H -0.004(4) -0.023(4) 0.075(2) 0.0619 1.0000 Uani D U . . . . 
H372 H 0.054(4) -0.110(4) 0.1260(16) 0.0622 1.0000 Uani D U . . . . 
H381 H -0.004(5) -0.129(4) -0.0095(16) 0.0684 1.0000 Uani D U . . . . 
H382 H -0.077(3) -0.223(4) 0.025(2) 0.0680 1.0000 Uani D U . . . . 
H391 H 0.075(5) -0.298(4) -0.0037(18) 0.0679 1.0000 Uani D U . . . . 
H392 H 0.095(5) -0.289(4) 0.0691(18) 0.0675 1.0000 Uani D U . . . . 
H401 H 0.246(4) -0.103(4) 0.0043(14) 0.0604 1.0000 Uani D U . . . . 
H402 H 0.297(4) -0.187(4) 0.045(2) 0.0595 1.0000 Uani D U . . . . 
H411 H 0.500(4) -0.082(3) 0.0771(13) 0.0461 1.0000 Uani D U . . . . 
H421 H 0.434(3) -0.166(3) 0.1690(19) 0.0482 1.0000 Uani D U . . . . 
H422 H 0.562(4) -0.057(4) 0.2160(13) 0.0493 1.0000 Uani D U . . . . 
H431 H 0.572(4) -0.247(4) 0.1375(16) 0.0548 1.0000 Uani D U . . . . 
H432 H 0.601(4) -0.234(4) 0.2118(16) 0.0556 1.0000 Uani D U . . . . 
H441 H 0.805(4) -0.153(4) 0.189(2) 0.0584 1.0000 Uani D U . . . . 
H442 H 0.785(4) -0.041(4) 0.2300(15) 0.0589 1.0000 Uani D U . . . . 
H451 H 0.738(4) -0.084(4) 0.0950(16) 0.0571 1.0000 Uani D U . . . . 
H452 H 0.858(3) 0.031(4) 0.138(2) 0.0569 1.0000 Uani D U . . . . 
H461 H 0.719(4) 0.113(4) 0.1683(15) 0.0519 1.0000 Uani D U . . . . 
H462 H 0.685(4) 0.098(4) 0.0904(15) 0.0511 1.0000 Uani D U . . . . 
H471 H 0.658(4) 0.492(4) 0.0840(14) 0.0431 1.0000 Uani D U . . . . 
H481 H 0.709(4) 0.328(3) 0.0850(15) 0.0464 1.0000 Uani D U . . . . 
H482 H 0.764(4) 0.350(4) 0.1662(14) 0.0446 1.0000 Uani D U . . . . 
H491 H 0.941(4) 0.421(4) 0.130(2) 0.0528 1.0000 Uani D U . . . . 
H492 H 0.889(4) 0.514(4) 0.0868(15) 0.0539 1.0000 Uani D U . . . . 
H501 H 1.039(3) 0.640(4) 0.180(2) 0.0587 1.0000 Uani D U . . . . 
H502 H 0.963(4) 0.542(4) 0.2221(15) 0.0578 1.0000 Uani D U . . . . 
H511 H 0.900(4) 0.712(4) 0.2183(17) 0.0593 1.0000 Uani D U . . . . 
H512 H 0.860(4) 0.680(4) 0.1388(15) 0.0581 1.0000 Uani D U . . . . 
H521 H 0.749(4) 0.532(4) 0.2230(14) 0.0488 1.0000 Uani D U . . . . 
H522 H 0.688(4) 0.622(4) 0.1822(19) 0.0489 1.0000 Uani D U . . . . 
H531 H 0.457(4) 0.511(3) 0.1593(14) 0.0430 1.0000 Uani D U . . . . 
H541 H 0.391(4) 0.448(4) 0.0203(14) 0.0462 1.0000 Uani D U . . . . 
H542 H 0.513(3) 0.570(3) 0.0652(18) 0.0474 1.0000 Uani D U . . . . 
H551 H 0.326(4) 0.621(4) 0.0145(15) 0.0502 1.0000 Uani D U . . . . 
H552 H 0.351(4) 0.640(3) 0.0938(15) 0.0502 1.0000 Uani D U . . . . 
H561 H 0.161(4) 0.425(3) 0.0095(15) 0.0496 1.0000 Uani D U . . . . 
H562 H 0.132(4) 0.535(4) 0.0427(19) 0.0496 1.0000 Uani D U . . . . 
H571 H 0.103(3) 0.361(3) 0.1055(19) 0.0488 1.0000 Uani D U . . . . 
H572 H 0.213(4) 0.485(4) 0.1448(14) 0.0481 1.0000 Uani D U . . . . 
H581 H 0.243(4) 0.293(3) 0.0799(15) 0.0479 1.0000 Uani D U . . . . 
H582 H 0.275(4) 0.324(4) 0.1604(14) 0.0478 1.0000 Uani D U . . . . 
C101 C 0.538(8) -0.027(7) 0.3690(17) 0.226(17) 1.0000 Uiso D U . . . . 
C102 C 0.583(5) -0.012(6) 0.4391(17) 0.226(17) 1.0000 Uiso D U . . . . 
C103 C 0.485(4) 0.006(5) 0.4658(7) 0.226(17) 1.0000 Uiso D U . . . . 
H1011 H 0.598(15) -0.056(19) 0.350(3) 0.43(14) 1.0000 Uiso D . . . . . 
H1012 H 0.542(18) 0.059(10) 0.355(3) 0.32(9) 1.0000 Uiso D . . . . . 
H1013 H 0.442(11) -0.093(14) 0.353(3) 0.51(19) 1.0000 Uiso D . . . . . 
H1021 H 0.596(12) -0.093(11) 0.453(4) 0.38(12) 1.0000 Uiso D . . . . . 
H1022 H 0.672(5) 0.066(11) 0.456(3) 0.49(17) 1.0000 Uiso D . . . . . 
H1031 H 0.392(3) -0.061(13) 0.442(2) 0.6(3) 1.0000 Uiso D . . . . . 
H1032 H 0.486(14) 0.096(10) 0.460(4) 0.30(8) 1.0000 Uiso D . . . . . 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 0.1571(16) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Pd1 . P1 . 2.35(4)    yes
Pd1 . P2 . 2.27(4)    yes
Pd1 . Mg1 . 2.52(4)    yes
Pd1 . H1 . 1.70(4)    yes
P1 . C32 . 1.84(4)    yes
P1 . C35 . 1.90(4)    yes
P1 . C41 . 1.85(4)    yes
P2 . C33 . 1.84(3)    yes
P2 . C47 . 1.83(4)    yes
P2 . C53 . 1.88(4)    yes
Mg1 . N1 . 2.03(3)    yes
Mg1 . N2 . 2.08(3)    yes
Mg1 . H1 . 1.89(5)    yes
N1 . C1 . 1.32(3)    yes
N1 . C6 . 1.45(3)    yes
N2 . C3 . 1.37(3)    yes
N2 . C18 . 1.48(3)    yes
C1 . C2 . 1.40(3)    yes
C1 . C4 . 1.54(3)    yes
C2 . C3 . 1.40(3)    yes
C2 . H21 . 1.00(6)    no
C3 . C5 . 1.49(3)    yes
C4 . H41 . 0.97(3)    no
C4 . H42 . 0.99(3)    no
C4 . H43 . 1.01(3)    no
C5 . H51 . 1.00(3)    no
C5 . H52 . 0.98(3)    no
C5 . H53 . 1.01(3)    no
C6 . C7 . 1.43(2)    yes
C6 . C11 . 1.41(2)    yes
C7 . C8 . 1.42(2)    yes
C7 . C12 . 1.52(2)    yes
C8 . C9 . 1.43(2)    yes
C8 . H81 . 1.03(3)    no
C9 . C10 . 1.44(2)    yes
C9 . H91 . 1.01(3)    no
C10 . C11 . 1.42(2)    yes
C10 . H101 . 1.01(3)    no
C11 . C15 . 1.51(2)    yes
C12 . C13 . 1.56(2)    yes
C12 . C14 . 1.53(2)    yes
C12 . H121 . 1.05(3)    no
C13 . H131 . 1.05(3)    no
C13 . H132 . 1.02(3)    no
C13 . H133 . 1.03(3)    no
C14 . H141 . 1.02(3)    no
C14 . H142 . 1.04(3)    no
C14 . H143 . 1.03(3)    no
C15 . C16 . 1.49(2)    yes
C15 . C17 . 1.45(2)    yes
C15 . H151 . 1.11(3)    no
C16 . H161 . 1.12(3)    no
C16 . H162 . 1.11(3)    no
C16 . H163 . 1.12(3)    no
C17 . H171 . 1.10(3)    no
C17 . H172 . 1.10(3)    no
C17 . H173 . 1.11(3)    no
C18 . C19 . 1.40(2)    yes
C18 . C23 . 1.40(2)    yes
C19 . C20 . 1.39(2)    yes
C19 . C24 . 1.48(3)    yes
C20 . C21 . 1.40(2)    yes
C20 . H201 . 1.04(3)    no
C21 . C22 . 1.42(2)    yes
C21 . H211 . 1.05(3)    no
C22 . C23 . 1.41(2)    yes
C22 . H221 . 1.05(3)    no
C23 . C27 . 1.49(3)    yes
C24 . C25 . 1.53(2)    yes
C24 . C26 . 1.51(2)    yes
C24 . H241 . 1.02(3)    no
C25 . H251 . 1.04(3)    no
C25 . H252 . 1.03(3)    no
C25 . H253 . 1.04(3)    no
C26 . H261 . 1.02(3)    no
C26 . H262 . 1.05(3)    no
C26 . H263 . 1.04(3)    no
C27 . C28 . 1.56(2)    yes
C27 . C29 . 1.56(2)    yes
C27 . H271 . 1.01(3)    no
C28 . H281 . 0.98(3)    no
C28 . H282 . 0.97(3)    no
C28 . H283 . 0.98(3)    no
C29 . H291 . 0.98(3)    no
C29 . H292 . 0.99(3)    no
C29 . H293 . 0.97(3)    no
C32 . C33 . 1.51(3)    yes
C32 . H321 . 1.13(3)    no
C32 . H322 . 1.10(3)    no
C33 . H331 . 1.08(3)    no
C33 . H332 . 1.10(3)    no
C35 . C36 . 1.54(2)    yes
C35 . C40 . 1.50(2)    yes
C35 . H351 . 1.07(3)    no
C36 . C37 . 1.53(2)    yes
C36 . H361 . 1.07(3)    no
C36 . H362 . 1.06(3)    no
C37 . C38 . 1.54(2)    yes
C37 . H371 . 1.08(3)    no
C37 . H372 . 1.04(3)    no
C38 . C39 . 1.51(2)    yes
C38 . H381 . 1.06(3)    no
C38 . H382 . 1.03(3)    no
C39 . C40 . 1.53(2)    yes
C39 . H391 . 1.07(3)    no
C39 . H392 . 1.06(3)    no
C40 . H401 . 1.06(3)    no
C40 . H402 . 1.07(3)    no
C41 . C42 . 1.57(2)    yes
C41 . C46 . 1.54(2)    yes
C41 . H411 . 1.06(3)    no
C42 . C43 . 1.55(2)    yes
C42 . H421 . 1.05(3)    no
C42 . H422 . 1.04(3)    no
C43 . C44 . 1.52(2)    yes
C43 . H431 . 1.07(3)    no
C43 . H432 . 1.06(3)    no
C44 . C45 . 1.53(2)    yes
C44 . H441 . 1.07(3)    no
C44 . H442 . 1.07(3)    no
C45 . C46 . 1.51(2)    yes
C45 . H451 . 1.04(3)    no
C45 . H452 . 1.06(3)    no
C46 . H461 . 1.04(3)    no
C46 . H462 . 1.08(3)    no
C47 . C48 . 1.53(2)    yes
C47 . C52 . 1.56(2)    yes
C47 . H471 . 1.03(3)    no
C48 . C49 . 1.54(2)    yes
C48 . H481 . 1.06(3)    no
C48 . H482 . 1.04(3)    no
C49 . C50 . 1.52(2)    yes
C49 . H491 . 1.05(3)    no
C49 . H492 . 1.04(3)    no
C50 . C51 . 1.54(2)    yes
C50 . H501 . 1.05(3)    no
C50 . H502 . 1.05(3)    no
C51 . C52 . 1.49(2)    yes
C51 . H511 . 1.05(3)    no
C51 . H512 . 1.05(3)    no
C52 . H521 . 1.03(3)    no
C52 . H522 . 1.06(3)    no
C53 . C54 . 1.52(2)    yes
C53 . C58 . 1.53(2)    yes
C53 . H531 . 1.08(3)    no
C54 . C55 . 1.53(2)    yes
C54 . H541 . 1.07(3)    no
C54 . H542 . 1.08(3)    no
C55 . C56 . 1.51(2)    yes
C55 . H551 . 1.08(3)    no
C55 . H552 . 1.06(3)    no
C56 . C57 . 1.51(2)    yes
C56 . H561 . 1.06(3)    no
C56 . H562 . 1.09(3)    no
C57 . C58 . 1.52(2)    yes
C57 . H571 . 1.06(3)    no
C57 . H572 . 1.07(3)    no
C58 . H581 . 1.07(3)    no
C58 . H582 . 1.09(3)    no
C101 . C102 . 1.539(10)    yes
C101 . H1011 . 1.080(10)    no
C101 . H1012 . 1.080(10)    no
C101 . H1013 . 1.080(10)    no
C102 . C103 . 1.538(10)    yes
C102 . H1021 . 1.080(10)    no
C102 . H1022 . 1.080(10)    no
C103 . C103 2_656 1.538(10)    yes
C103 . H1031 . 1.080(10)    no
C103 . H1032 . 1.080(10)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
P1 . Pd1 . P2 . 88.9(12)    yes
P1 . Pd1 . Mg1 . 155.0(16)    yes
P2 . Pd1 . Mg1 . 115.8(14)    yes
P1 . Pd1 . H1 . 106.6(19)    yes
P2 . Pd1 . H1 . 164(2)    yes
Mg1 . Pd1 . H1 . 48.7(16)    yes
Pd1 . P1 . C32 . 105.8(16)    yes
Pd1 . P1 . C35 . 114.7(16)    yes
C32 . P1 . C35 . 104.7(16)    yes
Pd1 . P1 . C41 . 123.9(16)    yes
C32 . P1 . C41 . 101.0(16)    yes
C35 . P1 . C41 . 104.4(18)    yes
Pd1 . P2 . C33 . 105.7(16)    yes
Pd1 . P2 . C47 . 118.0(16)    yes
C33 . P2 . C47 . 104.9(16)    yes
Pd1 . P2 . C53 . 119.3(16)    yes
C33 . P2 . C53 . 102.5(15)    yes
C47 . P2 . C53 . 104.5(17)    yes
Pd1 . Mg1 . N1 . 132.2(15)    yes
Pd1 . Mg1 . N2 . 138.2(15)    yes
N1 . Mg1 . N2 . 89.5(12)    yes
Pd1 . Mg1 . H1 . 42.4(13)    yes
N1 . Mg1 . H1 . 118(2)    yes
N2 . Mg1 . H1 . 123.8(19)    yes
Mg1 . N1 . C1 . 125.8(16)    yes
Mg1 . N1 . C6 . 114.8(12)    yes
C1 . N1 . C6 . 119.2(16)    yes
Mg1 . N2 . C3 . 120.9(17)    yes
Mg1 . N2 . C18 . 118.5(12)    yes
C3 . N2 . C18 . 120.1(15)    yes
N1 . C1 . C2 . 123(2)    yes
N1 . C1 . C4 . 124.4(18)    yes
C2 . C1 . C4 . 112.6(18)    yes
C1 . C2 . C3 . 128(2)    yes
C1 . C2 . H21 . 117(4)    no
C3 . C2 . H21 . 112(3)    no
C2 . C3 . N2 . 124(2)    yes
C2 . C3 . C5 . 119.9(18)    yes
N2 . C3 . C5 . 116.2(18)    yes
C1 . C4 . H41 . 110.2(11)    no
C1 . C4 . H42 . 109.0(11)    no
H41 . C4 . H42 . 108.7(12)    no
C1 . C4 . H43 . 110.3(11)    no
H41 . C4 . H43 . 109.3(12)    no
H42 . C4 . H43 . 109.3(12)    no
C3 . C5 . H51 . 109.7(11)    no
C3 . C5 . H52 . 109.0(11)    no
H51 . C5 . H52 . 109.2(12)    no
C3 . C5 . H53 . 110.2(11)    no
H51 . C5 . H53 . 109.8(12)    no
H52 . C5 . H53 . 109.0(12)    no
N1 . C6 . C7 . 117.1(19)    yes
N1 . C6 . C11 . 119.5(19)    yes
C7 . C6 . C11 . 123(2)    yes
C6 . C7 . C8 . 117.3(20)    yes
C6 . C7 . C12 . 120.2(18)    yes
C8 . C7 . C12 . 122.5(19)    yes
C7 . C8 . C9 . 122(2)    yes
C7 . C8 . H81 . 115(3)    no
C9 . C8 . H81 . 122(3)    no
C8 . C9 . C10 . 117.6(19)    yes
C8 . C9 . H91 . 115(4)    no
C10 . C9 . H91 . 127(4)    no
C9 . C10 . C11 . 121.5(19)    yes
C9 . C10 . H101 . 117(4)    no
C11 . C10 . H101 . 121(4)    no
C10 . C11 . C6 . 118(2)    yes
C10 . C11 . C15 . 116.4(20)    yes
C6 . C11 . C15 . 125.4(19)    yes
C7 . C12 . C13 . 112.9(15)    yes
C7 . C12 . C14 . 112.1(14)    yes
C13 . C12 . C14 . 106.8(14)    yes
C7 . C12 . H121 . 105(3)    no
C13 . C12 . H121 . 110(3)    no
C14 . C12 . H121 . 110(3)    no
C12 . C13 . H131 . 109.6(11)    no
C12 . C13 . H132 . 109.4(11)    no
H131 . C13 . H132 . 109.8(12)    no
C12 . C13 . H133 . 109.3(11)    no
H131 . C13 . H133 . 109.6(12)    no
H132 . C13 . H133 . 109.2(12)    no
C12 . C14 . H141 . 109.7(11)    no
C12 . C14 . H142 . 109.9(11)    no
H141 . C14 . H142 . 109.5(12)    no
C12 . C14 . H143 . 108.8(11)    no
H141 . C14 . H143 . 109.1(12)    no
H142 . C14 . H143 . 109.7(12)    no
C11 . C15 . C16 . 112.1(16)    yes
C11 . C15 . C17 . 111.0(16)    yes
C16 . C15 . C17 . 115.2(16)    yes
C11 . C15 . H151 . 105(3)    no
C16 . C15 . H151 . 106(3)    no
C17 . C15 . H151 . 107(3)    no
C15 . C16 . H161 . 110.1(11)    no
C15 . C16 . H162 . 109.6(11)    no
H161 . C16 . H162 . 109.8(12)    no
C15 . C16 . H163 . 109.3(11)    no
H161 . C16 . H163 . 108.9(12)    no
H162 . C16 . H163 . 109.1(12)    no
C15 . C17 . H171 . 109.1(11)    no
C15 . C17 . H172 . 109.5(11)    no
H171 . C17 . H172 . 109.5(12)    no
C15 . C17 . H173 . 109.7(11)    no
H171 . C17 . H173 . 109.8(12)    no
H172 . C17 . H173 . 109.2(12)    no
N2 . C18 . C19 . 117(2)    yes
N2 . C18 . C23 . 114.6(19)    yes
C19 . C18 . C23 . 129(2)    yes
C18 . C19 . C20 . 114(2)    yes
C18 . C19 . C24 . 126(2)    yes
C20 . C19 . C24 . 119.3(19)    yes
C19 . C20 . C21 . 121.4(20)    yes
C19 . C20 . H201 . 120(3)    no
C21 . C20 . H201 . 118(3)    no
C20 . C21 . C22 . 121.2(20)    yes
C20 . C21 . H211 . 122(3)    no
C22 . C21 . H211 . 117(4)    no
C21 . C22 . C23 . 120(2)    yes
C21 . C22 . H221 . 124(3)    no
C23 . C22 . H221 . 116(3)    no
C22 . C23 . C18 . 114(2)    yes
C22 . C23 . C27 . 120(2)    yes
C18 . C23 . C27 . 125(2)    yes
C19 . C24 . C25 . 112.9(15)    yes
C19 . C24 . C26 . 110.7(15)    yes
C25 . C24 . C26 . 112.4(15)    yes
C19 . C24 . H241 . 101(3)    no
C25 . C24 . H241 . 110(3)    no
C26 . C24 . H241 . 109(3)    no
C24 . C25 . H251 . 109.6(11)    no
C24 . C25 . H252 . 109.6(11)    no
H251 . C25 . H252 . 109.0(12)    no
C24 . C25 . H253 . 109.9(11)    no
H251 . C25 . H253 . 109.3(12)    no
H252 . C25 . H253 . 109.5(12)    no
C24 . C26 . H261 . 109.2(11)    no
C24 . C26 . H262 . 109.3(11)    no
H261 . C26 . H262 . 109.4(12)    no
C24 . C26 . H263 . 109.7(11)    no
H261 . C26 . H263 . 109.8(12)    no
H262 . C26 . H263 . 109.4(12)    no
C23 . C27 . C28 . 109.2(15)    yes
C23 . C27 . C29 . 111.0(15)    yes
C28 . C27 . C29 . 108.5(15)    yes
C23 . C27 . H271 . 101(3)    no
C28 . C27 . H271 . 112(3)    no
C29 . C27 . H271 . 115(3)    no
C27 . C28 . H281 . 109.4(11)    no
C27 . C28 . H282 . 109.1(11)    no
H281 . C28 . H282 . 109.5(12)    no
C27 . C28 . H283 . 110.6(11)    no
H281 . C28 . H283 . 109.2(12)    no
H282 . C28 . H283 . 109.0(12)    no
C27 . C29 . H291 . 109.7(11)    no
C27 . C29 . H292 . 109.6(11)    no
H291 . C29 . H292 . 109.6(12)    no
C27 . C29 . H293 . 108.9(11)    no
H291 . C29 . H293 . 109.7(12)    no
H292 . C29 . H293 . 109.3(12)    no
P1 . C32 . C33 . 113.3(16)    yes
P1 . C32 . H321 . 105(3)    no
C33 . C32 . H321 . 107(3)    no
P1 . C32 . H322 . 111(3)    no
C33 . C32 . H322 . 111(3)    no
H321 . C32 . H322 . 109(3)    no
C32 . C33 . P2 . 117.0(16)    yes
C32 . C33 . H331 . 110(3)    no
P2 . C33 . H331 . 110(3)    no
C32 . C33 . H332 . 110(3)    no
P2 . C33 . H332 . 103(2)    no
H331 . C33 . H332 . 106(3)    no
P1 . C35 . C36 . 107.9(17)    yes
P1 . C35 . C40 . 115.6(17)    yes
C36 . C35 . C40 . 111.4(17)    yes
P1 . C35 . H351 . 100(3)    no
C36 . C35 . H351 . 109(3)    no
C40 . C35 . H351 . 112(3)    no
C35 . C36 . C37 . 108.5(18)    yes
C35 . C36 . H361 . 108(3)    no
C37 . C36 . H361 . 114(3)    no
C35 . C36 . H362 . 110(3)    no
C37 . C36 . H362 . 118(3)    no
H361 . C36 . H362 . 99(4)    no
C36 . C37 . C38 . 111.3(18)    yes
C36 . C37 . H371 . 109(3)    no
C38 . C37 . H371 . 104(3)    no
C36 . C37 . H372 . 109(3)    no
C38 . C37 . H372 . 109(3)    no
H371 . C37 . H372 . 114(4)    no
C37 . C38 . C39 . 113.0(17)    yes
C37 . C38 . H381 . 110(3)    no
C39 . C38 . H381 . 116(3)    no
C37 . C38 . H382 . 110(3)    no
C39 . C38 . H382 . 114(3)    no
H381 . C38 . H382 . 93(4)    no
C38 . C39 . C40 . 109.5(18)    yes
C38 . C39 . H391 . 114(3)    no
C40 . C39 . H391 . 111(3)    no
C38 . C39 . H392 . 112(3)    no
C40 . C39 . H392 . 112(3)    no
H391 . C39 . H392 . 99(4)    no
C39 . C40 . C35 . 111.8(18)    yes
C39 . C40 . H401 . 109(3)    no
C35 . C40 . H401 . 116(3)    no
C39 . C40 . H402 . 109(3)    no
C35 . C40 . H402 . 114(3)    no
H401 . C40 . H402 . 96(4)    no
P1 . C41 . C42 . 108.6(16)    yes
P1 . C41 . C46 . 112.4(17)    yes
C42 . C41 . C46 . 109.7(16)    yes
P1 . C41 . H411 . 104(3)    no
C42 . C41 . H411 . 111(3)    no
C46 . C41 . H411 . 111(3)    no
C41 . C42 . C43 . 109.3(16)    yes
C41 . C42 . H421 . 114(3)    no
C43 . C42 . H421 . 112(3)    no
C41 . C42 . H422 . 112(3)    no
C43 . C42 . H422 . 103(3)    no
H421 . C42 . H422 . 105(4)    no
C42 . C43 . C44 . 113.6(17)    yes
C42 . C43 . H431 . 107(3)    no
C44 . C43 . H431 . 115(3)    no
C42 . C43 . H432 . 108(3)    no
C44 . C43 . H432 . 111(3)    no
H431 . C43 . H432 . 101(4)    no
C43 . C44 . C45 . 108.0(17)    yes
C43 . C44 . H441 . 109(3)    no
C45 . C44 . H441 . 110(3)    no
C43 . C44 . H442 . 108(3)    no
C45 . C44 . H442 . 111(3)    no
H441 . C44 . H442 . 110(4)    no
C44 . C45 . C46 . 111.2(17)    yes
C44 . C45 . H451 . 107(3)    no
C46 . C45 . H451 . 113(3)    no
C44 . C45 . H452 . 111(3)    no
C46 . C45 . H452 . 112(3)    no
H451 . C45 . H452 . 102(4)    no
C41 . C46 . C45 . 113.5(18)    yes
C41 . C46 . H461 . 109(3)    no
C45 . C46 . H461 . 110(3)    no
C41 . C46 . H462 . 104(3)    no
C45 . C46 . H462 . 112(3)    no
H461 . C46 . H462 . 108(4)    no
P2 . C47 . C48 . 107.7(17)    yes
P2 . C47 . C52 . 111.7(16)    yes
C48 . C47 . C52 . 109.8(16)    yes
P2 . C47 . H471 . 105(3)    no
C48 . C47 . H471 . 109(3)    no
C52 . C47 . H471 . 114(3)    no
C47 . C48 . C49 . 109.8(17)    yes
C47 . C48 . H481 . 104(3)    no
C49 . C48 . H481 . 111(3)    no
C47 . C48 . H482 . 110(3)    no
C49 . C48 . H482 . 107(3)    no
H481 . C48 . H482 . 116(4)    no
C48 . C49 . C50 . 112.0(17)    yes
C48 . C49 . H491 . 106(3)    no
C50 . C49 . H491 . 109(3)    no
C48 . C49 . H492 . 112(3)    no
C50 . C49 . H492 . 108(3)    no
H491 . C49 . H492 . 109(4)    no
C49 . C50 . C51 . 109.3(16)    yes
C49 . C50 . H501 . 113(3)    no
C51 . C50 . H501 . 108(3)    no
C49 . C50 . H502 . 112(3)    no
C51 . C50 . H502 . 108(3)    no
H501 . C50 . H502 . 107(4)    no
C50 . C51 . C52 . 112.5(17)    yes
C50 . C51 . H511 . 112(3)    no
C52 . C51 . H511 . 107(3)    no
C50 . C51 . H512 . 103(3)    no
C52 . C51 . H512 . 110(3)    no
H511 . C51 . H512 . 112(4)    no
C47 . C52 . C51 . 110.2(17)    yes
C47 . C52 . H521 . 114(3)    no
C51 . C52 . H521 . 104(3)    no
C47 . C52 . H522 . 115(3)    no
C51 . C52 . H522 . 104(3)    no
H521 . C52 . H522 . 109(4)    no
P2 . C53 . C54 . 113.3(16)    yes
P2 . C53 . C58 . 107.4(17)    yes
C54 . C53 . C58 . 112.1(16)    yes
P2 . C53 . H531 . 106(3)    no
C54 . C53 . H531 . 112(3)    no
C58 . C53 . H531 . 106(3)    no
C53 . C54 . C55 . 110.7(16)    yes
C53 . C54 . H541 . 113(3)    no
C55 . C54 . H541 . 111(3)    no
C53 . C54 . H542 . 108(3)    no
C55 . C54 . H542 . 111(3)    no
H541 . C54 . H542 . 103(4)    no
C54 . C55 . C56 . 109.8(16)    yes
C54 . C55 . H551 . 112(3)    no
C56 . C55 . H551 . 106(3)    no
C54 . C55 . H552 . 115(3)    no
C56 . C55 . H552 . 103(3)    no
H551 . C55 . H552 . 110(4)    no
C55 . C56 . C57 . 110.7(16)    yes
C55 . C56 . H561 . 111(3)    no
C57 . C56 . H561 . 110(3)    no
C55 . C56 . H562 . 112(3)    no
C57 . C56 . H562 . 111(3)    no
H561 . C56 . H562 . 103(3)    no
C56 . C57 . C58 . 114.0(16)    yes
C56 . C57 . H571 . 116(3)    no
C58 . C57 . H571 . 108(3)    no
C56 . C57 . H572 . 111(3)    no
C58 . C57 . H572 . 108(3)    no
H571 . C57 . H572 . 99(4)    no
C53 . C58 . C57 . 112.3(17)    yes
C53 . C58 . H581 . 110(3)    no
C57 . C58 . H581 . 99(3)    no
C53 . C58 . H582 . 117(3)    no
C57 . C58 . H582 . 105(3)    no
H581 . C58 . H582 . 111(4)    no
Pd1 . H1 . Mg1 . 89(2)    yes
C102 . C101 . H1011 . 109.4(6)    no
C102 . C101 . H1012 . 109.5(6)    no
H1011 . C101 . H1012 . 109.4(6)    no
C102 . C101 . H1013 . 109.5(6)    no
H1011 . C101 . H1013 . 109.5(6)    no
H1012 . C101 . H1013 . 109.5(6)    no
C101 . C102 . C103 . 109.4(14)    yes
C101 . C102 . H1021 . 109.5(7)    no
C103 . C102 . H1021 . 109.5(7)    no
C101 . C102 . H1022 . 109.5(7)    no
C103 . C102 . H1022 . 109.5(7)    no
H1021 . C102 . H1022 . 109.5(7)    no
C103 2_656 C103 . C102 . 109.4(14)    yes
C103 2_656 C103 . H1031 . 109.5(7)    no
C102 . C103 . H1031 . 109.5(7)    no
C103 2_656 C103 . H1032 . 109.5(7)    no
C102 . C103 . H1032 . 109.5(7)    no
H1031 . C103 . H1032 . 109.5(7)    no



# start Validation Reply Form
_vrf_RINTA01_I
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This Rint value is calculated according to monochromatic X-ray 
conventions which are not applicable here. Laue neutron data are inherently 
noisy if you simply merge all the "measured" reflections. The 4sigma 
Rint value reported from the data reduction within LaueG is a meaningful 
discriminant of the data merging validity, and is 7.7 percent, with an 
esd of 6.6.
;
_vrf_PLAT020_I
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.281 Report
RESPONSE: This Rint value is calculated according to monochromatic X-ray 
conventions which are not applicable here. Laue neutron data are inherently 
noisy if you simply merge all the "measured" reflections. The 4sigma 
Rint value reported from the data reduction within LaueG is a meaningful 
discriminant of the data merging validity, and is 7.7 percent, with an 
esd of 6.6.
;
_vrf_PLAT088_I
;
PROBLEM: Poor Data / Parameter Ratio ....................       1.10 Note  
RESPONSE: Laue neutron data from a reactor source render the experimental
measurement feasible. It is inherent in the method that some data are 
affected by overlap (non unique indexing due to wavelength spectrum).
The data collected and parameterization chosen give rise to a stable, 
convergent refinement, with the application of minimal restraints, in which 
anisotropic displacement parameters are included for the non-hydrogen and 
hydrogen atoms in the refinement. The result is a chemically and 
physically valid model with experimentally derived uncertainties which 
reflect the limitations of the data.
;
_vrf_PLAT902_I
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: The reflections are interpretable, they are reported as F values
as we are refining on F. The issue is with checkCIF, as it expects F
squared values.
;
_vrf_PLAT992_I
;
PROBLEM: Repd & Actual _reflns_number_gt Values Differ by        365 Check 
RESPONSE: 365 is the difference between _reflns_number_gt (1899) at 2sigma 
and _refine_ls_number_reflns (1534) at 3sigma. There is a 3sigma threshold 
used for the reflections included in this refinement, to produce a more 
chemically and physically valid model. The additional 365 reflections 
are included in the refinement if this threshold is reduced to 2sigma. 
Refining at 2sigma means _reflns_number_gt and _refine_ls_number_reflns 
match, and this alert is no longer present. Therefore, this is not an
issue with the model, but checkCIF's expectation that the threshold used 
in the refinement matches the 2sigma SHELX standard. 
;
_vrf_PLAT084_I
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report 
RESPONSE: This wR2 value is calculated using a -10sigma cutoff, which is not 
meaningful in the context of this experiment. This is because Laue neutron 
data are inherently noisy if you simply merge all the "measured" 
reflections, hence using a -10sigma cutoff results in a large amount of 
noisy data being included in the wR2 calculation. A 3sigma cutoff was used
in the refinement here, which produces a meaningful wR2 value (0.1370 in
this case).
;
_vrf_PLAT342_I
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03179 Ang. 
RESPONSE: The bond precision values encoded in checkCIF are based on 
monochromatic X-ray assumptions. The e.s.d. derives from the data, which 
derives from the crystal and the experiment performed. The standard 
uncertainty provides a guide to how values in the structure can be 
compared within this structure and to others. The refinement has been 
optimised to yield the most informative model.
;
_vrf_PLAT410_I
;
PROBLEM: Short Intra H...H Contact  H321     ..H462     .       1.89 Ang. 
RESPONSE: This VRF alert was triggered because the expected 
H...H contact values are biased towards reporting X-ray derived models.
When using X-ray diffraction data to determine distances 
to hydrogen, there is an assumption that the atoms in a model lie 
at the centre of the observed electron scattering density. But this 
is not entirely true, particularly for light atoms such as hydrogen, 
and results in a shortening of the distances to hydrogen in a model 
derived from X-ray data. These data were measured using Laue neutron 
diffraction, which measures nuclear distances, so the same shortening 
effect is not observed. Therefore shorter H...H contact values are 
entirely expected for a model derived from neutron diffraction data, 
rather than X-rays.
;
_vrf_PLAT082_I
;
PROBLEM: High R1 Value ..................................       0.14 Report
RESPONSE: The R1 value threshold used to trigger this VRF alert is 
biased towards reporting on monochromatic X-ray experiments, rather 
than Laue neutron experiments. The R1 value reported here, relative 
to the experiment, and the data collected, approaches an optimal value.
;
_vrf_PLAT202_I
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          3 Check 
RESPONSE: The solvating molecule sites have been refined 
isotropically, with distance and angular restraints used to 
maintain a sensible geometry. Anisotropic refinement of these sites 
resulted in physically unreasonable displacement ellipsoids, while an
isotropic model is adequate.
;
_vrf_DIFF002_I
;
PROBLEM: _diffrn_radiation_wavelength is missing
RESPONSE: This is a Laue neutron diffraction experiment, so uses a range
of wavelengths. This wavelength range can be seen in the 
_reflns_special_details section of this CIF, under LAUEG SPECIFIC 
INFORMATION. If you wish to read this CIF into your refinement program
of choice and refine the model yourself, uncomment the line in the CIF starting
'_diffrn_radiation_wavelength' to use a wavelength of 0.85 Angstroms.
;
_vrf_PLAT008_I
;
PROBLEM: No _iucr_refine_reflections_details   in the CIF     Please Do !  
RESPONSE: The reflection details can be found in the separate FCF file
submitted with this CIF.
;
# end Validation Reply Form

data_global 
_audit_creation_date        "2019-06-11"
_audit_creation_method
;
CRYSTALS_ver_14.61_build_7243 + LaueG software
;

data_4b

_oxford_structure_analysis_title  'PtH'
_chemical_name_systematic         .
_chemical_melting_point           'not measured'

_refine_special_details 
; 
The two central hydrides were located using Fourier difference maps,
and have been refined anisotropically with thermal similarity 
restraints applied to maintain sensible displacement ellipsoids. 
;

_cell_length_a                    14.8444(3)
_cell_length_b                    16.0913(2)
_cell_length_c                    16.9949(3)
_cell_angle_alpha                 96.1668(14)
_cell_angle_beta                  97.1851(15)
_cell_angle_gamma                 97.9294(14)
_cell_volume                      3956.87(12)
 
_symmetry_cell_setting            'triclinic' 
_symmetry_space_group_name_H-M    'P -1 ' 
_symmetry_space_group_name_Hall   '-P 1' 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   6.6484 'ILL Blue Book'
 H       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000  -3.7409 'ILL Blue Book'
 Mg      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   5.3750 'ILL Blue Book'
 N       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   9.3600 'ILL Blue Book'
 P       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   5.1300 'ILL Blue Book'
 Pt      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   9.6000 'ILL Blue Book'
 
 
_cell_formula_units_Z                    2

# Given Formula = C82 H131 Mg2 N4 P1 Pt1 
# Dc =      1.21 Fooo =    236.06 Mu =      0.00 M =   1447.64
# Found Formula = C82 H131 Mg2 N4 P1 Pt1 
# Dc =      1.21 FOOO =    236.06 Mu =      0.00 M =   1447.64

_chemical_formula_sum             'C82 H131 Mg2 N4 P1 Pt1'
_chemical_formula_moiety          'C76 H117 Mg2 N4 P1 Pt1, C6 H14'
_chemical_compound_source                .
_chemical_formula_weight           1447.64
 
 
_cell_special_details
;
Cell obtained by the Laue method is inaccurate and indicative only. 
Unit cell used for refinement taken from the corresponding X-ray data
;
 
_cell_measurement_radiation       'X-ray'
_cell_measurement_wavelength      0.71073
_cell_measurement_reflns_used     19343
_cell_measurement_theta_min       2.6910
_cell_measurement_theta_max       28.0940
_cell_measurement_temperature     173(2)
 
_exptl_crystal_description        'irregular hexagonal plate' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_min           1.5 
_exptl_crystal_size_mid           1.6 
_exptl_crystal_size_max           2.0 
 
_exptl_crystal_density_diffrn     1.215 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              236.06 
_exptl_absorpt_coefficient_mu     0.000 
 
# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type    none 
_diffrn_radiation_probe          'neutron'
_diffrn_radiation_type           'neutron'
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  'KOALA'
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       'Laue'
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'
_diffrn_measurement_details      '29 images, exposure time 3000 seconds'
 
_reflns_special_details
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 1.080
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: off
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R =12.3 ( 7.8)%  wR2 =15.1 ( 9.3)%  GOOF = 1.6  (  3314 reflns > 4 sig)
    R =34.9 (29.4)%  wR2 =28.0 (22.5)%  GOOF = 1.2  (all 22229 reflns)
  Summary of refineable correction factors:
    File scale factor    min=-19.4%  max= 66.2%  ave=  1.8%  st.dev.= 11.6%
    Wavelength spectra   min= -5.3%  max=  4.2%  ave= -0.8%  st.dev.=  1.4%
    Refined efficiency   min=-13.3%  max= 57.1%  ave= -0.2%  st.dev.= 14.5%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'MAATEL/ANSTO control program'
_computing_cell_refinement        'CrysAlisPro (Agilent, 2011)' 
_computing_data_reduction
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
_computing_structure_solution     'Refinement of X-ray structure' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
  
_diffrn_ambient_temperature       173
_diffrn_reflns_number             23060
_diffrn_reflns_av_unetI/netI      0.4091
_reflns_number_total              5161 
_diffrn_reflns_av_R_equivalents   0.3284
# Number of reflections with Friedels Law is 5161 
# Theoretical number of reflections is about 13250 
 
 
_diffrn_reflns_theta_min             2.056 
_diffrn_reflns_theta_max             51.09
_diffrn_measured_fraction_theta_max  0.779 
 
_diffrn_reflns_theta_full            50.99
_diffrn_measured_fraction_theta_full 0.813 
 
 
_diffrn_reflns_limit_h_min             -13
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min             -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min             -14
_diffrn_reflns_limit_l_max              15
_reflns_limit_h_min                    -13 
_reflns_limit_h_max                     12 
_reflns_limit_k_min                    -14 
_reflns_limit_k_max                     14 
_reflns_limit_l_min                      0 
_reflns_limit_l_max                     15 
 
_oxford_diffrn_Wilson_B_factor    0.48 
_oxford_diffrn_Wilson_scale       63.93 
 
_atom_sites_solution_primary      other  #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -1.28 
_refine_diff_density_max          1.26 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
# Explicitly named reflections are ALWAYS excluded from R&wR 
 
# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref   I>3.0\s(I)
_refine_ls_number_restraints      1362 
_refine_ls_number_parameters      1315 
_refine_ls_number_reflns          1806 
_oxford_refine_ls_R_factor_ref    0.1468 
_refine_ls_wR_factor_ref          0.1942 
_refine_ls_goodness_of_fit_ref    0.8599 
_refine_ls_shift/su_max           0.0016610 
_refine_ls_shift/su_mean          0.0000856 
 
 
# Computed with no filters except I/sigma = -10 
_oxford_reflns_number_all         5161 
_refine_ls_R_factor_all           0.3435 
_refine_ls_wR_factor_all          0.6651 
 
# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression                I>2.0σ(I)
_reflns_number_gt                 2263 
_refine_ls_R_factor_gt            0.1794 
_refine_ls_wR_factor_gt           0.2550 
 
 
_refine_ls_structure_factor_coef  F 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     mixed          #undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 153. 151. 7.33 -53.8 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Agilent (2011). CrysAlisPro. 
 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 

Piltz, R., Acta Cryst. (2011), A67, C155.

Prince, E. 
Mathematical Techniques in Crystallography 
and Materials Science 
Springer-Verlag, New York, 1982. 

Watkin, D.J. (1994). 
Acta Cryst, A50, 411-437. 

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK.

Wilkinson, C., Khamis, H.W., Stansfield, R.F.D., & McIntyre, G.J.,  
(1988), J. Appl. Cryst., 21, 471. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.7925(15) 0.2520(12) 0.2680(11) 0.0446 1.0000 Uani . U . . . . 
Mg1 Mg 0.904(3) 0.163(2) 0.2074(19) 0.0406 1.0000 Uani . U . . . . 
Mg2 Mg 0.820(3) 0.347(2) 0.157(2) 0.0446 1.0000 Uani . U . . . . 
P1 P 0.698(3) 0.2496(17) 0.3718(14) 0.0474 1.0000 Uani D U . . . . 
N1 N 1.0420(15) 0.1576(12) 0.1972(11) 0.0412 1.0000 Uani . U . . . . 
N2 N 0.8642(15) 0.0371(12) 0.1685(11) 0.0394 1.0000 Uani . U . . . . 
N3 N 0.8698(16) 0.4738(12) 0.1738(12) 0.0450 1.0000 Uani . U . . . . 
N4 N 0.7926(15) 0.3457(11) 0.0283(11) 0.0422 1.0000 Uani . U . . . . 
C1 C 1.1714(16) 0.0909(13) 0.1471(13) 0.0415 1.0000 Uani D U . . . . 
C2 C 1.0684(16) 0.0917(14) 0.1491(15) 0.0412 1.0000 Uani D U . . . . 
C3 C 1.0072(16) 0.0191(13) 0.1094(14) 0.0394 1.0000 Uani D U . . . . 
C4 C 0.9154(17) -0.0064(12) 0.1230(14) 0.0384 1.0000 Uani D U . . . . 
C5 C 0.8743(15) -0.0957(11) 0.0810(11) 0.0376 1.0000 Uani D U . . . . 
C6 C 0.9506(17) 0.6091(12) 0.1405(13) 0.0453 1.0000 Uani D U . . . . 
C7 C 0.900(2) 0.5177(13) 0.1205(13) 0.0445 1.0000 Uani D U . . . . 
C8 C 0.8947(19) 0.4862(13) 0.0385(12) 0.0431 1.0000 Uani D U . . . . 
C9 C 0.8357(19) 0.4126(14) -0.0029(11) 0.0424 1.0000 Uani D U . . . . 
C10 C 0.8082(17) 0.4135(14) -0.0931(11) 0.0425 1.0000 Uani D U . . . . 
C11 C 1.1175(12) 0.2190(11) 0.2402(11) 0.0418 1.0000 Uani D U . . . . 
C12 C 1.1625(10) 0.2814(10) 0.2006(10) 0.0422 1.0000 Uani D U . . . . 
C13 C 1.2355(9) 0.3406(8) 0.2449(10) 0.0441 1.0000 Uani D U . . . . 
C14 C 1.2616(8) 0.3363(8) 0.3272(10) 0.0451 1.0000 Uani D U . . . . 
C15 C 1.2146(9) 0.2727(9) 0.3657(8) 0.0448 1.0000 Uani D U . . . . 
C16 C 1.1411(10) 0.2123(9) 0.3227(10) 0.0438 1.0000 Uani D U . . . . 
C21 C 0.7907(15) -0.0132(9) 0.1873(9) 0.0406 1.0000 Uani D U . . . . 
C22 C 0.7956(12) -0.0551(8) 0.2556(9) 0.0409 1.0000 Uani D U . . . . 
C23 C 0.7175(13) -0.1049(7) 0.2722(7) 0.0412 1.0000 Uani D U . . . . 
C24 C 0.6346(11) -0.1127(6) 0.2211(9) 0.0409 1.0000 Uani D U . . . . 
C25 C 0.6297(11) -0.0708(7) 0.1533(8) 0.0410 1.0000 Uani D U . . . . 
C26 C 0.7073(13) -0.0212(7) 0.1361(8) 0.0406 1.0000 Uani D U . . . . 
C31 C 0.8679(11) 0.5211(10) 0.2512(12) 0.0484 1.0000 Uani D U . . . . 
C32 C 0.7987(10) 0.5722(8) 0.2557(10) 0.0508 1.0000 Uani D U . . . . 
C33 C 0.8004(9) 0.6265(7) 0.3273(10) 0.0507 1.0000 Uani D U . . . . 
C34 C 0.8698(11) 0.6284(7) 0.3918(8) 0.0505 1.0000 Uani D U . . . . 
C35 C 0.9380(9) 0.5767(8) 0.3859(8) 0.0505 1.0000 Uani D U . . . . 
C36 C 0.9378(10) 0.5221(8) 0.3150(10) 0.0493 1.0000 Uani D U . . . . 
C41 C 0.7343(16) 0.2822(10) -0.0235(9) 0.0438 1.0000 Uani D U . . . . 
C42 C 0.7647(13) 0.2202(9) -0.0730(8) 0.0407 1.0000 Uani D U . . . . 
C43 C 0.7013(13) 0.1627(7) -0.1282(6) 0.0428 1.0000 Uani D U . . . . 
C44 C 0.6086(12) 0.1676(8) -0.1342(7) 0.0440 1.0000 Uani D U . . . . 
C45 C 0.5779(11) 0.2290(9) -0.0858(8) 0.0456 1.0000 Uani D U . . . . 
C46 C 0.6403(15) 0.2859(8) -0.0307(8) 0.0472 1.0000 Uani D U . . . . 
C51 C 0.5878(16) 0.1795(13) 0.3380(9) 0.0482 1.0000 Uani D U . . . . 
C52 C 0.5932(15) 0.0839(12) 0.3275(14) 0.0505 1.0000 Uani D U . . . . 
C53 C 0.4946(15) 0.0347(13) 0.3120(12) 0.0529 1.0000 Uani D U . . . . 
C54 C 0.4431(17) 0.0532(13) 0.2330(12) 0.0523 1.0000 Uani D U . . . . 
C55 C 0.4393(16) 0.1484(13) 0.2340(13) 0.0508 1.0000 Uani D U . . . . 
C56 C 0.5368(15) 0.1986(13) 0.2589(12) 0.0490 1.0000 Uani D U . . . . 
C61 C 0.6721(14) 0.3425(14) 0.4192(11) 0.0517 1.0000 Uani D U . . . . 
C62 C 0.5861(16) 0.3773(13) 0.3854(12) 0.0529 1.0000 Uani D U . . . . 
C63 C 0.5630(15) 0.4530(13) 0.4378(12) 0.0551 1.0000 Uani D U . . . . 
C64 C 0.6461(16) 0.5240(13) 0.4548(13) 0.0558 1.0000 Uani D U . . . . 
C65 C 0.7329(16) 0.4902(12) 0.4896(12) 0.0557 1.0000 Uani D U . . . . 
C66 C 0.7525(14) 0.4162(12) 0.4316(11) 0.0533 1.0000 Uani D U . . . . 
C71 C 0.7508(15) 0.1947(11) 0.4523(12) 0.0490 1.0000 Uani D U . . . . 
C72 C 0.8417(15) 0.2437(12) 0.4984(11) 0.0502 1.0000 Uani D U . . . . 
C73 C 0.8852(16) 0.1926(14) 0.5603(12) 0.0533 1.0000 Uani D U . . . . 
C74 C 0.8191(15) 0.1777(14) 0.6223(13) 0.0540 1.0000 Uani D U . . . . 
C75 C 0.7243(16) 0.1296(13) 0.5833(12) 0.0533 1.0000 Uani D U . . . . 
C76 C 0.6881(16) 0.1781(14) 0.5165(11) 0.0507 1.0000 Uani D U . . . . 
C91 C 0.3878(15) 0.556(2) 0.260(2) 0.127(8) 1.0000 Uiso D U . . . . 
C92 C 0.4191(12) 0.650(2) 0.2772(15) 0.127(8) 1.0000 Uiso D U . . . . 
C93 C 0.4787(12) 0.6685(18) 0.3565(15) 0.127(8) 1.0000 Uiso D U . . . . 
C94 C 0.5106(12) 0.7605(18) 0.3748(15) 0.127(8) 1.0000 Uiso D U . . . . 
C95 C 0.5699(13) 0.779(2) 0.4540(16) 0.128(8) 1.0000 Uiso D U . . . . 
C96 C 0.6019(15) 0.871(2) 0.473(2) 0.128(8) 1.0000 Uiso D U . . . . 
C121 C 1.1272(14) 0.2880(12) 0.1135(12) 0.0414 1.0000 Uani D U . . . . 
C122 C 1.2054(15) 0.3153(14) 0.0659(13) 0.0421 1.0000 Uani D U . . . . 
C123 C 1.0543(14) 0.3473(12) 0.1109(13) 0.0401 1.0000 Uani D U . . . . 
C161 C 1.0943(15) 0.1447(12) 0.3642(11) 0.0461 1.0000 Uani D U . . . . 
C162 C 1.0843(17) 0.1746(13) 0.4513(11) 0.0497 1.0000 Uani D U . . . . 
C163 C 1.1409(16) 0.0655(13) 0.3623(13) 0.0476 1.0000 Uani D U . . . . 
C221 C 0.8865(14) -0.0430(13) 0.3098(11) 0.0448 1.0000 Uani D U . . . . 
C222 C 0.8798(17) -0.0137(15) 0.3974(11) 0.0489 1.0000 Uani D U . . . . 
C223 C 0.9180(16) -0.1302(13) 0.3082(13) 0.0464 1.0000 Uani D U . . . . 
C261 C 0.6947(14) 0.0214(11) 0.0595(11) 0.0420 1.0000 Uani D U . . . . 
C262 C 0.6454(14) -0.0378(12) -0.0154(11) 0.0426 1.0000 Uani D U . . . . 
C263 C 0.6484(14) 0.1006(12) 0.0743(12) 0.0414 1.0000 Uani D U . . . . 
C321 C 0.7185(15) 0.5713(13) 0.1905(12) 0.0540 1.0000 Uani D U . . . . 
C322 C 0.6311(16) 0.5181(14) 0.2084(13) 0.0572 1.0000 Uani D U . . . . 
C323 C 0.709(2) 0.6615(13) 0.1726(16) 0.0565 1.0000 Uani D U . . . . 
C361 C 1.0150(16) 0.4671(13) 0.3076(12) 0.0515 1.0000 Uani D U . . . . 
C362 C 1.1067(17) 0.5267(15) 0.3121(15) 0.0556 1.0000 Uani D U . . . . 
C363 C 1.0169(18) 0.4071(13) 0.3721(12) 0.0542 1.0000 Uani D U . . . . 
C421 C 0.8684(14) 0.2214(11) -0.0635(10) 0.0398 1.0000 Uani D U . . . . 
C422 C 0.9002(14) 0.1923(12) -0.1433(10) 0.0395 1.0000 Uani D U . . . . 
C423 C 0.8941(14) 0.1609(11) -0.0034(10) 0.0393 1.0000 Uani D U . . . . 
C461 C 0.6012(16) 0.3493(12) 0.0227(12) 0.0527 1.0000 Uani D U . . . . 
C462 C 0.5935(19) 0.4322(13) -0.0128(14) 0.0540 1.0000 Uani D U . . . . 
C463 C 0.5089(17) 0.3162(15) 0.0487(15) 0.0544 1.0000 Uani D U . . . . 
H1 H 0.858(4) 0.190(3) 0.310(3) 0.0393 1.0000 Uani . U . . . . 
H2 H 0.726(4) 0.318(3) 0.231(3) 0.0474 1.0000 Uani . U . . . . 
H11 H 1.200(2) 0.146(2) 0.122(3) 0.12(2) 1.0000 Uiso D . . . . . 
H12 H 1.206(2) 0.092(4) 0.2071(17) 0.14(2) 1.0000 Uiso D . . . . . 
H13 H 1.181(2) 0.034(2) 0.111(3) 0.12(2) 1.0000 Uiso D . . . . . 
H31 H 1.038(3) -0.023(2) 0.071(2) 0.030(13) 1.0000 Uiso D . . . . . 
H51 H 0.921(3) -0.119(2) 0.043(3) 0.097(18) 1.0000 Uiso D . . . . . 
H52 H 0.864(3) -0.1379(16) 0.1253(19) 0.088(17) 1.0000 Uiso D . . . . . 
H53 H 0.809(2) -0.093(2) 0.045(3) 0.14(2) 1.0000 Uiso D . . . . . 
H61 H 0.996(3) 0.622(2) 0.097(2) 0.10(3) 1.0000 Uiso D . . . . . 
H62 H 0.901(3) 0.6523(16) 0.139(3) 0.13(3) 1.0000 Uiso D . . . . . 
H63 H 0.990(3) 0.617(2) 0.1996(18) 0.10(2) 1.0000 Uiso D . . . . . 
H81 H 0.926(4) 0.526(3) -0.001(3) 0.07(2) 1.0000 Uiso D . . . . . 
H101 H 0.833(4) 0.362(3) -0.1261(16) 0.127(16) 1.0000 Uiso D . . . . . 
H102 H 0.7343(19) 0.407(4) -0.107(2) 0.138(17) 1.0000 Uiso D . . . . . 
H103 H 0.838(4) 0.473(2) -0.1101(19) 0.140(17) 1.0000 Uiso D . . . . . 
H131 H 1.2713(12) 0.3890(10) 0.2159(14) 0.074(19) 1.0000 Uiso D . . . . . 
H141 H 1.3173(9) 0.3816(10) 0.3609(14) 0.13(3) 1.0000 Uiso D . . . . . 
H151 H 1.2352(13) 0.2701(13) 0.4284(10) 0.10(2) 1.0000 Uiso D . . . . . 
H231 H 0.7209(18) -0.1373(9) 0.3246(9) 0.068(18) 1.0000 Uiso D . . . . . 
H241 H 0.5741(14) -0.1512(7) 0.2341(13) 0.09(2) 1.0000 Uiso D . . . . . 
H251 H 0.5655(13) -0.0771(10) 0.1140(11) 0.074(19) 1.0000 Uiso D . . . . . 
H331 H 0.7481(12) 0.6664(9) 0.3322(15) 0.11(3) 1.0000 Uiso D . . . . . 
H341 H 0.8706(15) 0.6697(9) 0.4463(10) 0.049(15) 1.0000 Uiso D . . . . . 
H351 H 0.9910(12) 0.5785(11) 0.4359(11) 0.063(17) 1.0000 Uiso D . . . . . 
H431 H 0.7250(18) 0.1146(9) -0.1663(8) 0.038(14) 1.0000 Uiso D . . . . . 
H441 H 0.5602(16) 0.1235(10) -0.1768(8) 0.09(2) 1.0000 Uiso D . . . . . 
H451 H 0.5055(13) 0.2327(14) -0.0904(13) 0.12(3) 1.0000 Uiso D . . . . . 
H511 H 0.545(3) 0.185(3) 0.385(2) 0.042(14) 1.0000 Uiso D . . . . . 
H521 H 0.629(4) 0.063(4) 0.279(3) 0.089(5) 1.0000 Uiso D . . . . . 
H522 H 0.615(5) 0.056(4) 0.380(2) 0.092(5) 1.0000 Uiso D . . . . . 
H531 H 0.446(4) 0.050(3) 0.352(4) 0.087(5) 1.0000 Uiso D . . . . . 
H532 H 0.489(4) -0.0332(15) 0.299(4) 0.080(5) 1.0000 Uiso D . . . . . 
H541 H 0.373(3) 0.021(5) 0.229(5) 0.142(5) 1.0000 Uiso D . . . . . 
H542 H 0.474(5) 0.030(5) 0.182(4) 0.140(5) 1.0000 Uiso D . . . . . 
H551 H 0.405(4) 0.160(4) 0.177(2) 0.096(5) 1.0000 Uiso D . . . . . 
H552 H 0.402(4) 0.170(4) 0.281(2) 0.099(5) 1.0000 Uiso D . . . . . 
H561 H 0.573(5) 0.178(3) 0.211(3) 0.087(5) 1.0000 Uiso D . . . . . 
H562 H 0.534(5) 0.2654(17) 0.260(4) 0.086(5) 1.0000 Uiso D . . . . . 
H611 H 0.652(5) 0.323(4) 0.474(2) 0.08(2) 1.0000 Uiso D . . . . . 
H621 H 0.593(4) 0.387(4) 0.3245(17) 0.093(5) 1.0000 Uiso D . . . . . 
H622 H 0.528(3) 0.330(3) 0.386(3) 0.091(5) 1.0000 Uiso D . . . . . 
H631 H 0.552(4) 0.432(4) 0.495(2) 0.072(5) 1.0000 Uiso D . . . . . 
H632 H 0.499(3) 0.466(4) 0.408(3) 0.071(5) 1.0000 Uiso D . . . . . 
H641 H 0.631(5) 0.572(3) 0.499(2) 0.078(5) 1.0000 Uiso D . . . . . 
H642 H 0.648(5) 0.549(3) 0.3983(19) 0.080(5) 1.0000 Uiso D . . . . . 
H651 H 0.781(4) 0.548(2) 0.502(3) 0.070(5) 1.0000 Uiso D . . . . . 
H652 H 0.714(4) 0.472(3) 0.5451(19) 0.072(5) 1.0000 Uiso D . . . . . 
H661 H 0.768(3) 0.444(3) 0.379(2) 0.059(5) 1.0000 Uiso D . . . . . 
H662 H 0.815(2) 0.401(3) 0.463(3) 0.059(5) 1.0000 Uiso D . . . . . 
H711 H 0.772(3) 0.1373(19) 0.428(3) 0.040(14) 1.0000 Uiso D . . . . . 
H721 H 0.835(4) 0.3067(19) 0.524(3) 0.079(5) 1.0000 Uiso D . . . . . 
H722 H 0.885(4) 0.248(3) 0.452(3) 0.080(5) 1.0000 Uiso D . . . . . 
H731 H 0.898(4) 0.133(2) 0.531(4) 0.081(5) 1.0000 Uiso D . . . . . 
H732 H 0.949(2) 0.229(3) 0.590(3) 0.079(5) 1.0000 Uiso D . . . . . 
H741 H 0.803(5) 0.235(3) 0.652(3) 0.104(5) 1.0000 Uiso D . . . . . 
H742 H 0.852(5) 0.143(4) 0.666(3) 0.105(5) 1.0000 Uiso D . . . . . 
H751 H 0.672(4) 0.121(3) 0.621(3) 0.088(5) 1.0000 Uiso D . . . . . 
H752 H 0.732(4) 0.069(2) 0.553(4) 0.088(5) 1.0000 Uiso D . . . . . 
H761 H 0.670(3) 0.234(2) 0.548(3) 0.068(5) 1.0000 Uiso D . . . . . 
H762 H 0.626(3) 0.139(3) 0.486(3) 0.072(5) 1.0000 Uiso D . . . . . 
H911 H 0.440(5) 0.523(2) 0.288(8) 0.30(3) 1.0000 Uiso D . . . . . 
H912 H 0.324(6) 0.540(3) 0.284(8) 0.31(3) 1.0000 Uiso D . . . . . 
H913 H 0.377(10) 0.537(3) 0.196(2) 0.29(3) 1.0000 Uiso D . . . . . 
H921 H 0.4577(16) 0.670(2) 0.2312(17) 0.17(2) 1.0000 Uiso D . . . . . 
H922 H 0.3600(16) 0.682(2) 0.2785(18) 0.21(2) 1.0000 Uiso D . . . . . 
H931 H 0.4400(16) 0.647(2) 0.4023(17) 0.33(3) 1.0000 Uiso D . . . . . 
H932 H 0.5373(15) 0.636(2) 0.3549(18) 0.34(3) 1.0000 Uiso D . . . . . 
H941 H 0.4521(16) 0.793(2) 0.3765(18) 0.24(2) 1.0000 Uiso D . . . . . 
H942 H 0.5495(16) 0.782(2) 0.3293(17) 0.23(2) 1.0000 Uiso D . . . . . 
H951 H 0.6286(16) 0.746(2) 0.4524(18) 0.20(2) 1.0000 Uiso D . . . . . 
H952 H 0.5310(17) 0.757(2) 0.4995(17) 0.20(2) 1.0000 Uiso D . . . . . 
H961 H 0.595(8) 0.900(2) 0.418(3) 0.26(3) 1.0000 Uiso D . . . . . 
H962 H 0.673(3) 0.882(3) 0.499(7) 0.27(3) 1.0000 Uiso D . . . . . 
H963 H 0.561(6) 0.898(3) 0.514(6) 0.27(3) 1.0000 Uiso D . . . . . 
H1211 H 1.094(5) 0.224(2) 0.092(4) 0.10(2) 1.0000 Uiso D . . . . . 
H1221 H 1.256(3) 0.273(3) 0.071(4) 0.17(2) 1.0000 Uiso D . . . . . 
H1222 H 1.178(3) 0.313(4) 0.0039(14) 0.14(2) 1.0000 Uiso D . . . . . 
H1223 H 1.238(3) 0.379(2) 0.089(3) 0.15(2) 1.0000 Uiso D . . . . . 
H1231 H 1.035(3) 0.358(3) 0.0499(17) 0.111(19) 1.0000 Uiso D . . . . . 
H1232 H 0.9947(19) 0.319(2) 0.134(3) 0.102(18) 1.0000 Uiso D . . . . . 
H1233 H 1.082(3) 0.4069(16) 0.147(3) 0.098(18) 1.0000 Uiso D . . . . . 
H1611 H 1.023(2) 0.132(5) 0.337(4) 0.10(2) 1.0000 Uiso D . . . . . 
H1621 H 1.151(2) 0.187(4) 0.4872(16) 0.12(2) 1.0000 Uiso D . . . . . 
H1622 H 1.054(4) 0.232(2) 0.4538(19) 0.109(19) 1.0000 Uiso D . . . . . 
H1623 H 1.041(3) 0.126(2) 0.4744(18) 0.108(19) 1.0000 Uiso D . . . . . 
H1631 H 1.109(3) 0.0221(19) 0.398(3) 0.085(17) 1.0000 Uiso D . . . . . 
H1632 H 1.134(4) 0.036(2) 0.3015(17) 0.14(2) 1.0000 Uiso D . . . . . 
H1633 H 1.2128(18) 0.083(2) 0.386(4) 0.16(2) 1.0000 Uiso D . . . . . 
H2211 H 0.939(3) 0.002(3) 0.293(4) 0.08(2) 1.0000 Uiso D . . . . . 
H2221 H 0.947(2) -0.004(4) 0.4319(16) 0.13(2) 1.0000 Uiso D . . . . . 
H2222 H 0.852(5) 0.045(3) 0.401(2) 0.16(2) 1.0000 Uiso D . . . . . 
H2223 H 0.835(4) -0.061(3) 0.421(2) 0.14(2) 1.0000 Uiso D . . . . . 
H2231 H 0.929(4) -0.152(2) 0.2483(17) 0.13(2) 1.0000 Uiso D . . . . . 
H2232 H 0.866(3) -0.1746(17) 0.327(3) 0.13(2) 1.0000 Uiso D . . . . . 
H2233 H 0.981(2) -0.125(2) 0.348(3) 0.086(17) 1.0000 Uiso D . . . . . 
H2611 H 0.761(2) 0.056(3) 0.054(3) 0.046(15) 1.0000 Uiso D . . . . . 
H2621 H 0.642(3) -0.003(2) -0.0664(13) 0.094(18) 1.0000 Uiso D . . . . . 
H2622 H 0.5765(18) -0.062(3) -0.006(2) 0.077(16) 1.0000 Uiso D . . . . . 
H2623 H 0.683(3) -0.090(2) -0.026(2) 0.109(19) 1.0000 Uiso D . . . . . 
H2631 H 0.645(3) 0.133(2) 0.0217(19) 0.116(19) 1.0000 Uiso D . . . . . 
H2632 H 0.688(2) 0.1427(19) 0.124(2) 0.093(18) 1.0000 Uiso D . . . . . 
H2633 H 0.5796(17) 0.082(2) 0.087(3) 0.065(15) 1.0000 Uiso D . . . . . 
H3211 H 0.739(5) 0.545(4) 0.136(2) 0.074(19) 1.0000 Uiso D . . . . . 
H3221 H 0.5755(19) 0.518(3) 0.161(2) 0.108(19) 1.0000 Uiso D . . . . . 
H3222 H 0.643(3) 0.4539(16) 0.213(3) 0.117(19) 1.0000 Uiso D . . . . . 
H3223 H 0.613(3) 0.545(3) 0.264(2) 0.113(19) 1.0000 Uiso D . . . . . 
H3231 H 0.659(5) 0.659(2) 0.120(3) 0.18(2) 1.0000 Uiso D . . . . . 
H3232 H 0.688(6) 0.696(2) 0.223(3) 0.20(2) 1.0000 Uiso D . . . . . 
H3233 H 0.775(3) 0.693(3) 0.161(5) 0.20(2) 1.0000 Uiso D . . . . . 
H3611 H 1.009(5) 0.436(4) 0.247(2) 0.09(2) 1.0000 Uiso D . . . . . 
H3621 H 1.107(3) 0.556(3) 0.258(3) 0.17(2) 1.0000 Uiso D . . . . . 
H3622 H 1.1631(17) 0.491(3) 0.318(4) 0.16(2) 1.0000 Uiso D . . . . . 
H3623 H 1.114(3) 0.575(3) 0.363(3) 0.13(2) 1.0000 Uiso D . . . . . 
H3631 H 1.044(4) 0.443(2) 0.4295(13) 0.14(2) 1.0000 Uiso D . . . . . 
H3632 H 1.060(4) 0.360(3) 0.358(3) 0.111(19) 1.0000 Uiso D . . . . . 
H3633 H 0.948(2) 0.376(3) 0.374(3) 0.12(2) 1.0000 Uiso D . . . . . 
H4211 H 0.899(4) 0.2854(18) -0.040(4) 0.08(2) 1.0000 Uiso D . . . . . 
H4221 H 0.9735(16) 0.193(3) -0.1342(19) 0.083(17) 1.0000 Uiso D . . . . . 
H4222 H 0.866(3) 0.1288(16) -0.1654(19) 0.12(2) 1.0000 Uiso D . . . . . 
H4223 H 0.883(3) 0.234(2) -0.1862(14) 0.084(17) 1.0000 Uiso D . . . . . 
H4231 H 0.869(3) 0.179(2) 0.0521(12) 0.055(14) 1.0000 Uiso D . . . . . 
H4232 H 0.863(3) 0.0974(11) -0.0271(18) 0.077(16) 1.0000 Uiso D . . . . . 
H4233 H 0.9679(16) 0.164(2) 0.007(2) 0.077(16) 1.0000 Uiso D . . . . . 
H4611 H 0.650(3) 0.369(3) 0.076(2) 0.055(16) 1.0000 Uiso D . . . . . 
H4621 H 0.551(4) 0.419(2) -0.070(2) 0.14(2) 1.0000 Uiso D . . . . . 
H4622 H 0.564(5) 0.474(2) 0.027(3) 0.15(2) 1.0000 Uiso D . . . . . 
H4623 H 0.661(3) 0.462(3) -0.020(4) 0.14(2) 1.0000 Uiso D . . . . . 
H4631 H 0.456(2) 0.306(5) -0.002(2) 0.18(2) 1.0000 Uiso D . . . . . 
H4632 H 0.514(3) 0.257(3) 0.073(5) 0.20(2) 1.0000 Uiso D . . . . . 
H4633 H 0.493(3) 0.362(3) 0.094(4) 0.18(2) 1.0000 Uiso D . . . . . 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 0.182(2) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Pt1 . Mg1 . 2.57(4)    yes
Pt1 . Mg2 . 2.59(4)    yes
Pt1 . P1 . 2.39(3)    yes
Pt1 . H1 . 1.64(5)    yes
Pt1 . H2 . 1.66(5)    yes
Mg1 . N1 . 2.09(4)    yes
Mg1 . N2 . 2.04(4)    yes
Mg1 . H1 . 1.97(6)    yes
Mg1 . Mg2 . 3.52(5)    yes
Mg2 . N3 . 2.05(4)    yes
Mg2 . N4 . 2.16(4)    yes
Mg2 . H2 . 2.03(7)    yes
P1 . C51 . 1.84(5)    yes
P1 . C61 . 1.73(4)    yes
P1 . C71 . 1.86(4)    yes
N1 . C2 . 1.40(3)    yes
N1 . C11 . 1.45(3)    yes
N2 . C4 . 1.36(3)    yes
N2 . C21 . 1.36(3)    yes
N3 . C7 . 1.29(3)    yes
N3 . C31 . 1.45(3)    yes
N4 . C9 . 1.37(3)    yes
N4 . C41 . 1.39(3)    yes
C1 . C2 . 1.536(10)    yes
C1 . H11 . 1.079(11)    no
C1 . H12 . 1.079(11)    no
C1 . H13 . 1.076(11)    no
C2 . C3 . 1.42(2)    yes
C3 . C4 . 1.42(2)    yes
C3 . H31 . 1.079(11)    no
C4 . C5 . 1.541(10)    yes
C5 . H51 . 1.080(11)    no
C5 . H52 . 1.078(11)    no
C5 . H53 . 1.079(11)    no
C6 . C7 . 1.538(10)    yes
C6 . H61 . 1.079(11)    no
C6 . H62 . 1.081(11)    no
C6 . H63 . 1.081(11)    no
C7 . C8 . 1.42(2)    yes
C8 . C9 . 1.43(2)    yes
C8 . H81 . 1.082(11)    no
C9 . C10 . 1.539(10)    yes
C10 . H101 . 1.082(11)    no
C10 . H102 . 1.079(11)    no
C10 . H103 . 1.078(11)    no
C11 . C12 . 1.407(14)    yes
C11 . C16 . 1.420(14)    yes
C12 . C13 . 1.416(14)    yes
C12 . C121 . 1.53(2)    yes
C13 . C14 . 1.415(14)    yes
C13 . H131 . 1.080(11)    no
C14 . C15 . 1.422(14)    yes
C14 . H141 . 1.081(11)    no
C15 . C16 . 1.424(14)    yes
C15 . H151 . 1.078(11)    no
C16 . C161 . 1.50(2)    yes
C21 . C22 . 1.402(14)    yes
C21 . C26 . 1.403(14)    yes
C22 . C23 . 1.392(14)    yes
C22 . C221 . 1.51(2)    yes
C23 . C24 . 1.397(14)    yes
C23 . H231 . 1.079(11)    no
C24 . C25 . 1.396(14)    yes
C24 . H241 . 1.079(11)    no
C25 . C26 . 1.389(14)    yes
C25 . H251 . 1.078(11)    no
C26 . C261 . 1.54(2)    yes
C31 . C32 . 1.407(14)    yes
C31 . C36 . 1.400(14)    yes
C32 . C33 . 1.415(14)    yes
C32 . C321 . 1.52(2)    yes
C33 . C34 . 1.401(14)    yes
C33 . H331 . 1.080(11)    no
C34 . C35 . 1.404(14)    yes
C34 . H341 . 1.078(11)    no
C35 . C36 . 1.412(14)    yes
C35 . H351 . 1.079(11)    no
C36 . C361 . 1.55(2)    yes
C41 . C42 . 1.394(14)    yes
C41 . C46 . 1.395(15)    yes
C42 . C43 . 1.406(14)    yes
C42 . C421 . 1.52(2)    yes
C43 . C44 . 1.381(14)    yes
C43 . H431 . 1.080(11)    no
C44 . C45 . 1.379(14)    yes
C44 . H441 . 1.079(11)    no
C45 . C46 . 1.391(14)    yes
C45 . H451 . 1.079(11)    no
C46 . C461 . 1.52(2)    yes
C51 . C52 . 1.543(10)    yes
C51 . C56 . 1.541(10)    yes
C51 . H511 . 1.076(11)    no
C52 . C53 . 1.543(10)    yes
C52 . H521 . 1.080(11)    no
C52 . H522 . 1.080(11)    no
C53 . C54 . 1.539(10)    yes
C53 . H531 . 1.079(11)    no
C53 . H532 . 1.080(11)    no
C54 . C55 . 1.540(10)    yes
C54 . H541 . 1.081(11)    no
C54 . H542 . 1.079(11)    no
C55 . C56 . 1.541(10)    yes
C55 . H551 . 1.081(11)    no
C55 . H552 . 1.081(11)    no
C56 . H561 . 1.080(11)    no
C56 . H562 . 1.080(11)    no
C61 . C62 . 1.535(10)    yes
C61 . C66 . 1.539(10)    yes
C61 . H611 . 1.082(11)    no
C62 . C63 . 1.534(10)    yes
C62 . H621 . 1.080(11)    no
C62 . H622 . 1.079(11)    no
C63 . C64 . 1.537(10)    yes
C63 . H631 . 1.078(11)    no
C63 . H632 . 1.078(11)    no
C64 . C65 . 1.542(10)    yes
C64 . H641 . 1.079(11)    no
C64 . H642 . 1.080(11)    no
C65 . C66 . 1.545(10)    yes
C65 . H651 . 1.081(11)    no
C65 . H652 . 1.077(11)    no
C66 . H661 . 1.080(11)    no
C66 . H662 . 1.080(11)    no
C71 . C72 . 1.538(10)    yes
C71 . C76 . 1.541(10)    yes
C71 . H711 . 1.076(11)    no
C72 . C73 . 1.537(10)    yes
C72 . H721 . 1.079(11)    no
C72 . H722 . 1.079(11)    no
C73 . C74 . 1.541(10)    yes
C73 . H731 . 1.081(11)    no
C73 . H732 . 1.078(11)    no
C74 . C75 . 1.541(10)    yes
C74 . H741 . 1.080(11)    no
C74 . H742 . 1.080(11)    no
C75 . C76 . 1.530(10)    yes
C75 . H751 . 1.079(11)    no
C75 . H752 . 1.078(11)    no
C76 . H761 . 1.078(11)    no
C76 . H762 . 1.077(11)    no
C91 . C92 . 1.498(16)    yes
C91 . H911 . 1.080(11)    no
C91 . H912 . 1.080(11)    no
C91 . H913 . 1.080(11)    no
C92 . C93 . 1.494(15)    yes
C92 . H921 . 1.080(11)    no
C92 . H922 . 1.082(11)    no
C93 . C94 . 1.477(15)    yes
C93 . H931 . 1.080(11)    no
C93 . H932 . 1.080(11)    no
C94 . C95 . 1.490(15)    yes
C94 . H941 . 1.079(11)    no
C94 . H942 . 1.079(11)    no
C95 . C96 . 1.484(16)    yes
C95 . H951 . 1.080(11)    no
C95 . H952 . 1.079(11)    no
C96 . H961 . 1.080(11)    no
C96 . H962 . 1.080(11)    no
C96 . H963 . 1.081(11)    no
C121 . C122 . 1.538(10)    yes
C121 . C123 . 1.538(10)    yes
C121 . H1211 . 1.081(11)    no
C122 . H1221 . 1.078(11)    no
C122 . H1222 . 1.077(11)    no
C122 . H1223 . 1.081(11)    no
C123 . H1231 . 1.080(11)    no
C123 . H1232 . 1.079(11)    no
C123 . H1233 . 1.080(11)    no
C161 . C162 . 1.539(10)    yes
C161 . C163 . 1.530(10)    yes
C161 . H1611 . 1.079(11)    no
C162 . H1621 . 1.078(11)    no
C162 . H1622 . 1.080(11)    no
C162 . H1623 . 1.080(11)    no
C163 . H1631 . 1.078(11)    no
C163 . H1632 . 1.079(11)    no
C163 . H1633 . 1.078(11)    no
C221 . C222 . 1.531(10)    yes
C221 . C223 . 1.538(10)    yes
C221 . H2211 . 1.079(11)    no
C222 . H2221 . 1.078(11)    no
C222 . H2222 . 1.080(11)    no
C222 . H2223 . 1.081(11)    no
C223 . H2231 . 1.079(11)    no
C223 . H2232 . 1.079(11)    no
C223 . H2233 . 1.079(11)    no
C261 . C262 . 1.543(10)    yes
C261 . C263 . 1.542(10)    yes
C261 . H2611 . 1.077(11)    no
C262 . H2621 . 1.080(11)    no
C262 . H2622 . 1.081(11)    no
C262 . H2623 . 1.081(11)    no
C263 . H2631 . 1.079(11)    no
C263 . H2632 . 1.080(11)    no
C263 . H2633 . 1.080(11)    no
C321 . C322 . 1.536(10)    yes
C321 . C323 . 1.536(10)    yes
C321 . H3211 . 1.080(11)    no
C322 . H3221 . 1.080(11)    no
C322 . H3222 . 1.081(11)    no
C322 . H3223 . 1.079(11)    no
C323 . H3231 . 1.079(11)    no
C323 . H3232 . 1.079(11)    no
C323 . H3233 . 1.080(11)    no
C361 . C362 . 1.541(10)    yes
C361 . C363 . 1.537(10)    yes
C361 . H3611 . 1.081(11)    no
C362 . H3621 . 1.080(11)    no
C362 . H3622 . 1.083(11)    no
C362 . H3623 . 1.082(11)    no
C363 . H3631 . 1.079(11)    no
C363 . H3632 . 1.077(11)    no
C363 . H3633 . 1.077(11)    no
C421 . C422 . 1.539(10)    yes
C421 . C423 . 1.534(10)    yes
C421 . H4211 . 1.081(11)    no
C422 . H4221 . 1.078(11)    no
C422 . H4222 . 1.079(11)    no
C422 . H4223 . 1.079(11)    no
C423 . H4231 . 1.079(11)    no
C423 . H4232 . 1.074(11)    no
C423 . H4233 . 1.081(11)    no
C461 . C462 . 1.535(10)    yes
C461 . C463 . 1.534(10)    yes
C461 . H4611 . 1.077(11)    no
C462 . H4621 . 1.077(11)    no
C462 . H4622 . 1.079(11)    no
C462 . H4623 . 1.080(11)    no
C463 . H4631 . 1.079(11)    no
C463 . H4632 . 1.080(11)    no
C463 . H4633 . 1.080(11)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
Mg1 . Pt1 . Mg2 . 85.8(13)    yes
Mg1 . Pt1 . P1 . 138.9(13)    yes
Mg2 . Pt1 . P1 . 135.2(14)    yes
Mg1 . Pt1 . H1 . 50.1(19)    yes
Mg2 . Pt1 . H1 . 130(2)    yes
P1 . Pt1 . H1 . 92(2)    yes
Mg1 . Pt1 . H2 . 133(2)    yes
Mg2 . Pt1 . H2 . 51(2)    yes
P1 . Pt1 . H2 . 85(2)    yes
H1 . Pt1 . H2 . 177(3)    yes
Pt1 . Mg1 . N1 . 144.5(17)    yes
Pt1 . Mg1 . N2 . 120.8(18)    yes
N1 . Mg1 . N2 . 93.3(16)    yes
Pt1 . Mg1 . H1 . 39.7(16)    yes
N1 . Mg1 . H1 . 124(2)    yes
N2 . Mg1 . H1 . 109(2)    yes
Pt1 . Mg1 . Mg2 . 47.4(9)    yes
N1 . Mg1 . Mg2 . 116.3(15)    yes
N2 . Mg1 . Mg2 . 133.5(16)    yes
H1 . Mg1 . Mg2 . 84.5(19)    yes
Pt1 . Mg2 . N3 . 126.0(16)    yes
Pt1 . Mg2 . N4 . 141.3(17)    yes
N3 . Mg2 . N4 . 92.2(15)    yes
Pt1 . Mg2 . H2 . 39.9(16)    yes
N3 . Mg2 . H2 . 111(2)    yes
N4 . Mg2 . H2 . 126(2)    yes
Pt1 . Mg2 . Mg1 . 46.9(9)    yes
N3 . Mg2 . Mg1 . 135.7(17)    yes
N4 . Mg2 . Mg1 . 111.6(14)    yes
H2 . Mg2 . Mg1 . 84.8(18)    yes
Pt1 . P1 . C51 . 110.9(11)    yes
Pt1 . P1 . C61 . 120.9(12)    yes
C51 . P1 . C61 . 106.9(20)    yes
Pt1 . P1 . C71 . 108.5(17)    yes
C51 . P1 . C71 . 101.9(15)    yes
C61 . P1 . C71 . 106.0(11)    yes
Mg1 . N1 . C2 . 121.5(18)    yes
Mg1 . N1 . C11 . 123.7(15)    yes
C2 . N1 . C11 . 114.7(18)    yes
Mg1 . N2 . C4 . 120.9(18)    yes
Mg1 . N2 . C21 . 126.4(16)    yes
C4 . N2 . C21 . 112.6(16)    yes
Mg2 . N3 . C7 . 125.8(18)    yes
Mg2 . N3 . C31 . 118.4(16)    yes
C7 . N3 . C31 . 115.7(16)    yes
Mg2 . N4 . C9 . 116.7(17)    yes
Mg2 . N4 . C41 . 124.7(15)    yes
C9 . N4 . C41 . 118.6(16)    yes
C2 . C1 . H11 . 109.6(5)    no
C2 . C1 . H12 . 109.5(5)    no
H11 . C1 . H12 . 109.5(5)    no
C2 . C1 . H13 . 109.4(5)    no
H11 . C1 . H13 . 109.5(5)    no
H12 . C1 . H13 . 109.4(5)    no
C1 . C2 . N1 . 118.2(18)    yes
C1 . C2 . C3 . 117(2)    yes
N1 . C2 . C3 . 124(2)    yes
C2 . C3 . C4 . 126.4(18)    yes
C2 . C3 . H31 . 115(3)    no
C4 . C3 . H31 . 119(3)    no
C3 . C4 . N2 . 127.8(17)    yes
C3 . C4 . C5 . 112.9(18)    yes
N2 . C4 . C5 . 119.2(19)    yes
C4 . C5 . H51 . 109.5(5)    no
C4 . C5 . H52 . 109.5(5)    no
H51 . C5 . H52 . 109.5(5)    no
C4 . C5 . H53 . 109.5(5)    no
H51 . C5 . H53 . 109.4(5)    no
H52 . C5 . H53 . 109.4(5)    no
C7 . C6 . H61 . 109.4(5)    no
C7 . C6 . H62 . 109.5(5)    no
H61 . C6 . H62 . 109.5(5)    no
C7 . C6 . H63 . 109.5(5)    no
H61 . C6 . H63 . 109.4(5)    no
H62 . C6 . H63 . 109.5(5)    no
C6 . C7 . N3 . 123.1(18)    yes
C6 . C7 . C8 . 112.6(18)    yes
N3 . C7 . C8 . 124.3(18)    yes
C7 . C8 . C9 . 126.3(19)    yes
C7 . C8 . H81 . 119(4)    no
C9 . C8 . H81 . 114(4)    no
C8 . C9 . N4 . 128.5(18)    yes
C8 . C9 . C10 . 115.8(19)    yes
N4 . C9 . C10 . 115.3(18)    yes
C9 . C10 . H101 . 109.5(5)    no
C9 . C10 . H102 . 109.5(5)    no
H101 . C10 . H102 . 109.4(5)    no
C9 . C10 . H103 . 109.5(5)    no
H101 . C10 . H103 . 109.4(5)    no
H102 . C10 . H103 . 109.4(5)    no
N1 . C11 . C12 . 120.3(16)    yes
N1 . C11 . C16 . 116.2(16)    yes
C12 . C11 . C16 . 123.5(18)    yes
C11 . C12 . C13 . 118.6(14)    yes
C11 . C12 . C121 . 119.6(16)    yes
C13 . C12 . C121 . 121.6(14)    yes
C12 . C13 . C14 . 120.0(7)    yes
C12 . C13 . H131 . 120.0(5)    no
C14 . C13 . H131 . 120.0(5)    no
C13 . C14 . C15 . 120.2(6)    yes
C13 . C14 . H141 . 119.8(5)    no
C15 . C14 . H141 . 119.9(5)    no
C14 . C15 . C16 . 121.0(7)    yes
C14 . C15 . H151 . 119.5(5)    no
C16 . C15 . H151 . 119.5(5)    no
C15 . C16 . C11 . 116.8(13)    yes
C15 . C16 . C161 . 119.9(14)    yes
C11 . C16 . C161 . 123.3(17)    yes
N2 . C21 . C22 . 122.5(19)    yes
N2 . C21 . C26 . 117.4(17)    yes
C22 . C21 . C26 . 120.1(18)    yes
C21 . C22 . C23 . 119.8(14)    yes
C21 . C22 . C221 . 118.1(17)    yes
C23 . C22 . C221 . 122.2(15)    yes
C22 . C23 . C24 . 120.0(7)    yes
C22 . C23 . H231 . 120.0(5)    no
C24 . C23 . H231 . 119.9(5)    no
C23 . C24 . C25 . 120.2(6)    yes
C23 . C24 . H241 . 119.9(5)    no
C25 . C24 . H241 . 119.8(5)    no
C24 . C25 . C26 . 120.2(7)    yes
C24 . C25 . H251 . 120.0(5)    no
C26 . C25 . H251 . 119.9(5)    no
C21 . C26 . C25 . 119.7(14)    yes
C21 . C26 . C261 . 124.2(17)    yes
C25 . C26 . C261 . 116.0(14)    yes
N3 . C31 . C32 . 116.5(17)    yes
N3 . C31 . C36 . 120.9(18)    yes
C32 . C31 . C36 . 122.3(19)    yes
C31 . C32 . C33 . 118.4(14)    yes
C31 . C32 . C321 . 125.1(17)    yes
C33 . C32 . C321 . 116.5(15)    yes
C32 . C33 . C34 . 120.2(7)    yes
C32 . C33 . H331 . 119.9(5)    no
C34 . C33 . H331 . 120.0(5)    no
C33 . C34 . C35 . 120.3(6)    yes
C33 . C34 . H341 . 119.8(5)    no
C35 . C34 . H341 . 119.8(5)    no
C34 . C35 . C36 . 120.5(7)    yes
C34 . C35 . H351 . 119.7(5)    no
C36 . C35 . H351 . 119.7(5)    no
C35 . C36 . C31 . 118.3(14)    yes
C35 . C36 . C361 . 120.4(14)    yes
C31 . C36 . C361 . 121.2(16)    yes
N4 . C41 . C42 . 124.0(20)    yes
N4 . C41 . C46 . 117.3(18)    yes
C42 . C41 . C46 . 118.5(19)    yes
C41 . C42 . C43 . 120.2(14)    yes
C41 . C42 . C421 . 115.7(16)    yes
C43 . C42 . C421 . 124.1(14)    yes
C42 . C43 . C44 . 120.2(7)    yes
C42 . C43 . H431 . 120.0(5)    no
C44 . C43 . H431 . 119.8(5)    no
C43 . C44 . C45 . 120.0(6)    yes
C43 . C44 . H441 . 120.0(5)    no
C45 . C44 . H441 . 120.0(5)    no
C44 . C45 . C46 . 120.1(7)    yes
C44 . C45 . H451 . 120.0(5)    no
C46 . C45 . H451 . 120.0(5)    no
C41 . C46 . C45 . 121.0(14)    yes
C41 . C46 . C461 . 121.9(18)    yes
C45 . C46 . C461 . 117.0(16)    yes
P1 . C51 . C52 . 115.6(16)    yes
P1 . C51 . C56 . 113.7(15)    yes
C52 . C51 . C56 . 106.5(16)    yes
P1 . C51 . H511 . 108(3)    no
C52 . C51 . H511 . 102(3)    no
C56 . C51 . H511 . 110(3)    no
C51 . C52 . C53 . 108.5(18)    yes
C51 . C52 . H521 . 115(4)    no
C53 . C52 . H521 . 108(4)    no
C51 . C52 . H522 . 118(4)    no
C53 . C52 . H522 . 96(4)    no
H521 . C52 . H522 . 109.6(5)    no
C52 . C53 . C54 . 110.6(18)    yes
C52 . C53 . H531 . 119(4)    no
C54 . C53 . H531 . 100(4)    no
C52 . C53 . H532 . 116(4)    no
C54 . C53 . H532 . 99(4)    no
H531 . C53 . H532 . 109.4(5)    no
C53 . C54 . C55 . 111.1(17)    yes
C53 . C54 . H541 . 106(5)    no
C55 . C54 . H541 . 108(5)    no
C53 . C54 . H542 . 111(5)    no
C55 . C54 . H542 . 111(5)    no
H541 . C54 . H542 . 109.4(5)    no
C54 . C55 . C56 . 109.5(18)    yes
C54 . C55 . H551 . 110(4)    no
C56 . C55 . H551 . 115(4)    no
C54 . C55 . H552 . 110(4)    no
C56 . C55 . H552 . 103(4)    no
H551 . C55 . H552 . 109.4(5)    no
C55 . C56 . C51 . 115.1(18)    yes
C55 . C56 . H561 . 103(4)    no
C51 . C56 . H561 . 108(4)    no
C55 . C56 . H562 . 110(4)    no
C51 . C56 . H562 . 111(4)    no
H561 . C56 . H562 . 109.4(5)    no
P1 . C61 . C62 . 119.2(20)    yes
P1 . C61 . C66 . 113.4(18)    yes
C62 . C61 . C66 . 106.9(17)    yes
P1 . C61 . H611 . 102(4)    no
C62 . C61 . H611 . 101(4)    no
C66 . C61 . H611 . 114(4)    no
C61 . C62 . C63 . 114.8(18)    yes
C61 . C62 . H621 . 107(4)    no
C63 . C62 . H621 . 115(4)    no
C61 . C62 . H622 . 107(4)    no
C63 . C62 . H622 . 102(4)    no
H621 . C62 . H622 . 109.5(5)    no
C62 . C63 . C64 . 109.9(17)    yes
C62 . C63 . H631 . 107(4)    no
C64 . C63 . H631 . 107(3)    no
C62 . C63 . H632 . 105(3)    no
C64 . C63 . H632 . 118(3)    no
H631 . C63 . H632 . 109.4(5)    no
C63 . C64 . C65 . 110.7(17)    yes
C63 . C64 . H641 . 108(4)    no
C65 . C64 . H641 . 109(4)    no
C63 . C64 . H642 . 104(4)    no
C65 . C64 . H642 . 116(4)    no
H641 . C64 . H642 . 109.5(5)    no
C64 . C65 . C66 . 110.3(17)    yes
C64 . C65 . H651 . 100(4)    no
C66 . C65 . H651 . 119(3)    no
C64 . C65 . H652 . 101(4)    no
C66 . C65 . H652 . 114(3)    no
H651 . C65 . H652 . 109.5(5)    no
C61 . C66 . C65 . 110.5(18)    yes
C61 . C66 . H661 . 116(3)    no
C65 . C66 . H661 . 105(3)    no
C61 . C66 . H662 . 113(3)    no
C65 . C66 . H662 . 101(3)    no
H661 . C66 . H662 . 109.5(5)    no
P1 . C71 . C72 . 114.1(17)    yes
P1 . C71 . C76 . 112.6(16)    yes
C72 . C71 . C76 . 105.3(17)    yes
P1 . C71 . H711 . 111(3)    no
C72 . C71 . H711 . 102(3)    no
C76 . C71 . H711 . 112(3)    no
C71 . C72 . C73 . 111.5(18)    yes
C71 . C72 . H721 . 113(4)    no
C73 . C72 . H721 . 113(4)    no
C71 . C72 . H722 . 102(4)    no
C73 . C72 . H722 . 107(4)    no
H721 . C72 . H722 . 109.5(5)    no
C72 . C73 . C74 . 108.3(18)    yes
C72 . C73 . H731 . 110(4)    no
C74 . C73 . H731 . 111(4)    no
C72 . C73 . H732 . 109(4)    no
C74 . C73 . H732 . 109(4)    no
H731 . C73 . H732 . 109.4(5)    no
C73 . C74 . C75 . 112.1(18)    yes
C73 . C74 . H741 . 114(4)    no
C75 . C74 . H741 . 103(4)    no
C73 . C74 . H742 . 107(4)    no
C75 . C74 . H742 . 111(5)    no
H741 . C74 . H742 . 109.5(5)    no
C74 . C75 . C76 . 107.7(17)    yes
C74 . C75 . H751 . 117(4)    no
C76 . C75 . H751 . 107(4)    no
C74 . C75 . H752 . 110(4)    no
C76 . C75 . H752 . 105(4)    no
H751 . C75 . H752 . 109.4(5)    no
C71 . C76 . C75 . 116.3(19)    yes
C71 . C76 . H761 . 115(3)    no
C75 . C76 . H761 . 104(3)    no
C71 . C76 . H762 . 106(3)    no
C75 . C76 . H762 . 106(4)    no
H761 . C76 . H762 . 109.4(5)    no
C92 . C91 . H911 . 109.5(5)    no
C92 . C91 . H912 . 109.5(5)    no
H911 . C91 . H912 . 109.5(5)    no
C92 . C91 . H913 . 109.5(5)    no
H911 . C91 . H913 . 109.4(5)    no
H912 . C91 . H913 . 109.5(5)    no
C91 . C92 . C93 . 108.6(11)    yes
C91 . C92 . H921 . 109.6(5)    no
C93 . C92 . H921 . 109.6(5)    no
C91 . C92 . H922 . 109.7(5)    no
C93 . C92 . H922 . 109.7(5)    no
H921 . C92 . H922 . 109.6(5)    no
C92 . C93 . C94 . 109.9(11)    yes
C92 . C93 . H931 . 109.4(5)    no
C94 . C93 . H931 . 109.4(5)    no
C92 . C93 . H932 . 109.4(5)    no
C94 . C93 . H932 . 109.4(5)    no
H931 . C93 . H932 . 109.4(5)    no
C93 . C94 . C95 . 109.4(11)    yes
C93 . C94 . H941 . 109.5(5)    no
C95 . C94 . H941 . 109.5(5)    no
C93 . C94 . H942 . 109.5(5)    no
C95 . C94 . H942 . 109.5(5)    no
H941 . C94 . H942 . 109.4(5)    no
C94 . C95 . C96 . 109.4(11)    yes
C94 . C95 . H951 . 109.6(5)    no
C96 . C95 . H951 . 109.5(5)    no
C94 . C95 . H952 . 109.4(5)    no
C96 . C95 . H952 . 109.5(5)    no
H951 . C95 . H952 . 109.5(5)    no
C95 . C96 . H961 . 109.5(5)    no
C95 . C96 . H962 . 109.5(5)    no
H961 . C96 . H962 . 109.4(5)    no
C95 . C96 . H963 . 109.5(5)    no
H961 . C96 . H963 . 109.5(5)    no
H962 . C96 . H963 . 109.5(5)    no
C12 . C121 . C122 . 112.3(16)    yes
C12 . C121 . C123 . 109.1(14)    yes
C122 . C121 . C123 . 112.5(16)    yes
C12 . C121 . H1211 . 102(4)    no
C122 . C121 . H1211 . 111(5)    no
C123 . C121 . H1211 . 109(4)    no
C121 . C122 . H1221 . 109.5(5)    no
C121 . C122 . H1222 . 109.4(5)    no
H1221 . C122 . H1222 . 109.5(5)    no
C121 . C122 . H1223 . 109.5(5)    no
H1221 . C122 . H1223 . 109.5(5)    no
H1222 . C122 . H1223 . 109.5(5)    no
C121 . C123 . H1231 . 109.6(5)    no
C121 . C123 . H1232 . 109.3(5)    no
H1231 . C123 . H1232 . 109.5(5)    no
C121 . C123 . H1233 . 109.5(5)    no
H1231 . C123 . H1233 . 109.4(5)    no
H1232 . C123 . H1233 . 109.5(5)    no
C16 . C161 . C162 . 113.7(15)    yes
C16 . C161 . C163 . 112.9(15)    yes
C162 . C161 . C163 . 108.8(15)    yes
C16 . C161 . H1611 . 106(4)    no
C162 . C161 . H1611 . 101(4)    no
C163 . C161 . H1611 . 113(4)    no
C161 . C162 . H1621 . 109.4(5)    no
C161 . C162 . H1622 . 109.6(5)    no
H1621 . C162 . H1622 . 109.4(5)    no
C161 . C162 . H1623 . 109.6(5)    no
H1621 . C162 . H1623 . 109.4(5)    no
H1622 . C162 . H1623 . 109.5(5)    no
C161 . C163 . H1631 . 109.5(5)    no
C161 . C163 . H1632 . 109.5(5)    no
H1631 . C163 . H1632 . 109.4(5)    no
C161 . C163 . H1633 . 109.5(5)    no
H1631 . C163 . H1633 . 109.5(5)    no
H1632 . C163 . H1633 . 109.4(5)    no
C22 . C221 . C222 . 113.6(16)    yes
C22 . C221 . C223 . 106.7(14)    yes
C222 . C221 . C223 . 106.3(16)    yes
C22 . C221 . H2211 . 115(4)    no
C222 . C221 . H2211 . 106(4)    no
C223 . C221 . H2211 . 110(4)    no
C221 . C222 . H2221 . 109.5(5)    no
C221 . C222 . H2222 . 109.4(5)    no
H2221 . C222 . H2222 . 109.4(5)    no
C221 . C222 . H2223 . 109.6(5)    no
H2221 . C222 . H2223 . 109.4(5)    no
H2222 . C222 . H2223 . 109.5(5)    no
C221 . C223 . H2231 . 109.4(5)    no
C221 . C223 . H2232 . 109.5(5)    no
H2231 . C223 . H2232 . 109.5(5)    no
C221 . C223 . H2233 . 109.5(5)    no
H2231 . C223 . H2233 . 109.5(5)    no
H2232 . C223 . H2233 . 109.5(5)    no
C26 . C261 . C262 . 114.9(14)    yes
C26 . C261 . C263 . 110.4(13)    yes
C262 . C261 . C263 . 111.7(14)    yes
C26 . C261 . H2611 . 107(3)    no
C262 . C261 . H2611 . 116(3)    no
C263 . C261 . H2611 . 95(3)    no
C261 . C262 . H2621 . 109.5(5)    no
C261 . C262 . H2622 . 109.6(5)    no
H2621 . C262 . H2622 . 109.4(5)    no
C261 . C262 . H2623 . 109.4(5)    no
H2621 . C262 . H2623 . 109.5(5)    no
H2622 . C262 . H2623 . 109.4(5)    no
C261 . C263 . H2631 . 109.5(5)    no
C261 . C263 . H2632 . 109.5(5)    no
H2631 . C263 . H2632 . 109.5(5)    no
C261 . C263 . H2633 . 109.5(5)    no
H2631 . C263 . H2633 . 109.4(5)    no
H2632 . C263 . H2633 . 109.4(5)    no
C32 . C321 . C322 . 111.1(15)    yes
C32 . C321 . C323 . 110.7(18)    yes
C322 . C321 . C323 . 116.0(19)    yes
C32 . C321 . H3211 . 106(4)    no
C322 . C321 . H3211 . 111(4)    no
C323 . C321 . H3211 . 101(4)    no
C321 . C322 . H3221 . 109.5(5)    no
C321 . C322 . H3222 . 109.5(5)    no
H3221 . C322 . H3222 . 109.5(5)    no
C321 . C322 . H3223 . 109.4(5)    no
H3221 . C322 . H3223 . 109.5(5)    no
H3222 . C322 . H3223 . 109.5(5)    no
C321 . C323 . H3231 . 109.5(5)    no
C321 . C323 . H3232 . 109.5(5)    no
H3231 . C323 . H3232 . 109.4(5)    no
C321 . C323 . H3233 . 109.5(5)    no
H3231 . C323 . H3233 . 109.4(5)    no
H3232 . C323 . H3233 . 109.4(5)    no
C36 . C361 . C362 . 108.2(15)    yes
C36 . C361 . C363 . 110.6(16)    yes
C362 . C361 . C363 . 112.8(18)    yes
C36 . C361 . H3611 . 110(4)    no
C362 . C361 . H3611 . 100(4)    no
C363 . C361 . H3611 . 115(4)    no
C361 . C362 . H3621 . 109.5(5)    no
C361 . C362 . H3622 . 109.6(5)    no
H3621 . C362 . H3622 . 109.4(5)    no
C361 . C362 . H3623 . 109.5(5)    no
H3621 . C362 . H3623 . 109.4(5)    no
H3622 . C362 . H3623 . 109.5(5)    no
C361 . C363 . H3631 . 109.4(5)    no
C361 . C363 . H3632 . 109.5(5)    no
H3631 . C363 . H3632 . 109.4(5)    no
C361 . C363 . H3633 . 109.6(5)    no
H3631 . C363 . H3633 . 109.4(5)    no
H3632 . C363 . H3633 . 109.4(5)    no
C42 . C421 . C422 . 111.5(14)    yes
C42 . C421 . C423 . 108.7(13)    yes
C422 . C421 . C423 . 108.4(13)    yes
C42 . C421 . H4211 . 106(4)    no
C422 . C421 . H4211 . 112(4)    no
C423 . C421 . H4211 . 110(4)    no
C421 . C422 . H4221 . 109.4(5)    no
C421 . C422 . H4222 . 109.5(5)    no
H4221 . C422 . H4222 . 109.4(5)    no
C421 . C422 . H4223 . 109.4(5)    no
H4221 . C422 . H4223 . 109.5(5)    no
H4222 . C422 . H4223 . 109.6(5)    no
C421 . C423 . H4231 . 109.3(5)    no
C421 . C423 . H4232 . 109.4(5)    no
H4231 . C423 . H4232 . 109.5(5)    no
C421 . C423 . H4233 . 109.7(5)    no
H4231 . C423 . H4233 . 109.5(5)    no
H4232 . C423 . H4233 . 109.5(5)    no
C46 . C461 . C462 . 113.0(16)    yes
C46 . C461 . C463 . 115.3(18)    yes
C462 . C461 . C463 . 109.1(18)    yes
C46 . C461 . H4611 . 108(3)    no
C462 . C461 . H4611 . 103(3)    no
C463 . C461 . H4611 . 108(3)    no
C461 . C462 . H4621 . 109.5(5)    no
C461 . C462 . H4622 . 109.6(5)    no
H4621 . C462 . H4622 . 109.4(5)    no
C461 . C462 . H4623 . 109.5(5)    no
H4621 . C462 . H4623 . 109.4(5)    no
H4622 . C462 . H4623 . 109.5(5)    no
C461 . C463 . H4631 . 109.5(5)    no
C461 . C463 . H4632 . 109.4(5)    no
H4631 . C463 . H4632 . 109.5(5)    no
C461 . C463 . H4633 . 109.4(5)    no
H4631 . C463 . H4633 . 109.5(5)    no
H4632 . C463 . H4633 . 109.5(5)    no
Pt1 . H1 . Mg1 . 90(2)    yes
Pt1 . H2 . Mg2 . 89(3)    yes
loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_site_symmetry_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_site_symmetry_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_A
 _geom_hbond_angle_DHA
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_publ_flag
C56 . H562 . C62 . 125(4) 1.080 2.598 3.34(3)    yes
C121 . H1211 . C2 . 136(6) 1.081 2.433 3.30(3)    yes
C321 . H3211 . C7 . 125(5) 1.080 2.525 3.27(3)    yes
C421 . H4211 . C9 . 133(5) 1.081 2.425 3.26(3)    yes



# start Validation Reply Form
_vrf_RINTA01_I
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This Rint value is the result of using the Laue neutron method
to collect the data, which are inherently noisy when you 
consider all the reflections. However, the 4sigma Rint value obtained 
from the data reduction within LaueG is a more meaningful measure of 
the data quality, and in this case is 12.3 percent, with an esd of 7.8.
;
_vrf_PLAT020_I
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.328 Report
RESPONSE: This Rint value is the result of using the Laue neutron method
to collect the data, which are inherently noisy when you 
consider all the reflections. However, the 4sigma Rint value obtained 
from the data reduction within LaueG is a more meaningful measure of 
the data quality, and in this case is 12.3 percent, with an esd of 7.8.
;
_vrf_PLAT084_I
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.67 Report
RESPONSE: Since the Laue neutron method was used, the data collected are 
inherently noisy. So this wR2 value, calculated using a -10sigma cutoff 
in this case, will be high. The wR2 value calculated using the 3sigma 
cutoff actually used in the refinement is 0.1942.
;
_vrf_PLAT088_I
;
PROBLEM: Poor Data / Parameter Ratio ....................       1.37 Note  
RESPONSE: The data were collected using the Laue neutron method, which is
inherently noisy, and anisotropic displacement parameters have been 
included for the non-hydrogen atoms in the refinement. Both of these 
aspects contribute to the poor data / parameter ratio. However, the 
refinement of the parameters chosen is stable, and converges well in 
the context of the reflections and additional restraint observations. 
The result is a chemically and physically valid model.
;
_vrf_PLAT902_I
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: The reflections are interpretable, as far as we can 
see this is a checkCIF issue.
;
_vrf_PLAT913_I
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....       1165 Note  
RESPONSE: The reflections are interpretable, as far as we can 
see this is a checkCIF issue.
;
_vrf_PLAT992_I
;
PROBLEM: Repd & Actual _reflns_number_gt Values Differ by        457 Check 
RESPONSE: 457 is the difference between _reflns_number_gt (2263) at 2sigma 
and _refine_ls_number_reflns (1806) at 3sigma. There is a 3sigma threshold 
used for the reflections included in this refinement, to produce a more 
chemically and physically valid model. The additional 457 reflections 
are included in the refinement if this threshold is reduced to 2sigma. 
Refining at 2sigma means _reflns_number_gt and _refine_ls_number_reflns 
match, and this alert is no longer present. Therefore, this is not an
issue with the model, but checkCIF's expectation that the threshold used 
in the refinement matches the 2sigma SHELX standard.
;
_vrf_PLAT082_I
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: The R1 value threshold used to trigger this VRF alert is 
biased towards reporting on monochromatic X-ray experiments, rather 
than Laue neutron experiments. The R1 value reported here, relative 
to the experiment, and the data collected, approaches an optimal value.
;
_vrf_PLAT342_I
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02758 Ang.  
RESPONSE: These high e.s.d's can be attributed to the low 
data / parameter ratio. The refinement of the parameters chosen is 
stable, and converges well in the context of the reflections and 
additional restraint observations. The result is a chemically and 
physically valid model. 
;
_vrf_PLAT026_I
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        44% Check 
RESPONSE: By using the Laue neutron method much of the data will be of 
low intensity, due to the multiple wavelength nature of the data.
Whilst longer data collections may allow for the observation of additional 
reflections, it was not possible to acquire that amount of beam-time 
on KOALA. The data collected are adequate, and the refinement using these
data results in a chemically and physically valid model.
;
_vrf_PLAT202_I
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          6 Check 
RESPONSE: The carbon sites of the hexane solvate are modelled
in a more physically reasonable manner when refined isotropically
rather than anisotropically.
;
_vrf_PLAT222_I
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        6.7 Ratio 
RESPONSE: Uiso(max) is associated with one of the methyl group 
hydrogen atoms which appears disordered if anisotropic refinement is 
attempted. This large value reflects the fact that the scatterers are 
possibly distributed over more than one site throughout the crystal.
;
_vrf_PLAT410_I
;
PROBLEM: Short Intra H...H Contact  H662     ..H721     .       1.96 Ang.  
RESPONSE: There is an assumption that the atoms in a model derived from
X-ray data lie at the centre of the observed electron scattering density. 
But this is not entirely true, and results in a shortening of the 
distances to hydrogen in such models. These data were measured using Laue 
neutron diffraction, which measures nuclear distances, so the same 
shortening effect is not observed. Therefore shorter H...H contact 
values are entirely expected for a model derived from neutron 
diffraction data, rather than X-rays. This VRF alert was triggered 
because the expected H...H contact values are biased towards reporting 
X-ray derived models.
;
_vrf_PLAT411_I
;
PROBLEM: Short Inter H...H Contact  H241     ..H942     .       2.08 Ang.  
RESPONSE: This VRF alert was triggered because the expected H...H 
contact values are biased towards reporting X-ray derived models.
;
_vrf_PLAT413_I
;
PROBLEM: Short Inter XH3 .. XHn     H4233    ..H51      .       2.13 Ang.  
RESPONSE: This VRF alert was triggered because the expected H...H 
contact values are biased towards reporting X-ray derived models.
;
# end Validation Reply Form