
data_JWE1401b

_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C56 H49 Cl N2 O6 Os P3 Re S2'
_chemical_formula_sum
 'C56 H49 Cl N2 O6 Os P3 Re S2'
_chemical_formula_weight          1414.85

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Re'  'Re'  -5.2083   5.8923
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Os'  'Os'  -4.9801   6.2216
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    11.9380(4)
_cell_length_b                    17.1986(5)
_cell_length_c                    17.6149(7)
_cell_angle_alpha                 86.006(3)
_cell_angle_beta                  89.093(3)
_cell_angle_gamma                 70.522(3)
_cell_volume                      3401.3(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     5186
_cell_measurement_theta_min       2.7130
_cell_measurement_theta_max       72.9360

_exptl_crystal_description        needles
_exptl_crystal_colour             Orange
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.381
_exptl_crystal_F_000              1384
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     8.835
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.263
_exptl_absorpt_correction_T_max   0.703
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  10.4115
_diffrn_reflns_number             11589
_diffrn_reflns_av_unetI/netI      0.0431
_diffrn_reflns_av_R_equivalents   0.0296
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.515
_diffrn_reflns_theta_max          73.676
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.689
_diffrn_measured_fraction_theta_full  0.726
_diffrn_reflns_Laue_measured_fraction_max    0.689
_diffrn_reflns_Laue_measured_fraction_full   0.726
_diffrn_reflns_point_group_measured_fraction_max   0.689
_diffrn_reflns_point_group_measured_fraction_full  0.726
_reflns_number_total              9468
_reflns_number_gt                 7949
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .

_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection        'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement        'CrysAlisPro, Agilent Technologies'
_computing_data_reduction         'CrysAlisPro, Agilent Technologies'
_computing_structure_solution     'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'CIFTAB-2013 (Sheldrick, 2013)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1618P)²+23.7824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9468
_refine_ls_number_parameters      662
_refine_ls_number_restraints      26
_refine_ls_R_factor_all           0.0914
_refine_ls_R_factor_gt            0.0809
_refine_ls_wR_factor_ref          0.2493
_refine_ls_wR_factor_gt           0.2336
_refine_ls_goodness_of_fit_ref    1.066
_refine_ls_restrained_S_all       1.065
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000

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_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Os1 Os 0.53297(4) 0.26699(3) 0.10720(3) 0.03413(19) Uani 1 1 d . . . . .
Re1 Re 0.57442(6) 0.64011(4) 0.32733(3) 0.0534(2) Uani 1 1 d D . . . .
S1 S 0.5183(3) 0.15170(19) 0.0275(2) 0.0539(8) Uani 1 1 d . . . . .
P2 P 0.5483(3) 0.08115(19) 0.1230(2) 0.0466(8) Uani 1 1 d . . . . .
S3 S 0.5586(3) 0.14931(19) 0.20677(19) 0.0467(7) Uani 1 1 d . . . . .
O4 O 0.6669(9) 0.0041(6) 0.1233(7) 0.062(3) Uani 1 1 d . . . . .
C5 C 0.6813(17) -0.0572(12) 0.0682(16) 0.098(8) Uani 1 1 d . . . . .
H5A H 0.6073 -0.0439 0.0380 0.117 Uiso 1 1 calc R U . . .
H5B H 0.6968 -0.1124 0.0951 0.117 Uiso 1 1 calc R U . . .
C6 C 0.780(2) -0.0588(19) 0.0175(17) 0.129(11) Uani 1 1 d . . . . .
H6A H 0.7896 -0.1004 -0.0195 0.194 Uiso 1 1 calc R U . . .
H6B H 0.7644 -0.0044 -0.0094 0.194 Uiso 1 1 calc R U . . .
H6C H 0.8538 -0.0728 0.0476 0.194 Uiso 1 1 calc R U . . .
O7 O 0.4454(8) 0.0425(5) 0.1312(6) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.4421(15) -0.0108(11) 0.1989(12) 0.075(5) Uani 1 1 d . . . . .
H8A H 0.4134 0.0228 0.2431 0.090 Uiso 1 1 calc R U . . .
H8B H 0.5226 -0.0503 0.2110 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3584(17) -0.0572(11) 0.1820(12) 0.078(5) Uani 1 1 d . . . . .
H9A H 0.3542 -0.0936 0.2264 0.117 Uiso 1 1 calc R U . . .
H9B H 0.2790 -0.0176 0.1703 0.117 Uiso 1 1 calc R U . . .
H9C H 0.3878 -0.0903 0.1382 0.117 Uiso 1 1 calc R U . . .
C10 C 0.5539(10) 0.3375(8) 0.1918(8) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.5495 0.3920 0.1745 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5720(12) 0.3216(8) 0.2639(8) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.5695 0.2696 0.2843 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5969(11) 0.3774(7) 0.3202(7) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.5811(11) 0.4583(10) 0.3011(8) 0.055(3) Uani 1 1 d . . . . .
H13A H 0.5585 0.4797 0.2504 0.066 Uiso 1 1 calc R U . . .
N14 N 0.5970(10) 0.5111(7) 0.3533(6) 0.051(3) Uani 1 1 d . . . . .
C15 C 0.6259(12) 0.4817(9) 0.4247(8) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.6494(14) 0.3954(9) 0.4464(8) 0.058(4) Uani 1 1 d . . . . .
H16A H 0.6753 0.3736 0.4966 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6339(15) 0.3461(9) 0.3940(9) 0.061(4) Uani 1 1 d . . . . .
H17A H 0.6484 0.2892 0.4077 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6398(12) 0.5413(9) 0.4788(8) 0.051(3) Uani 1 1 d . . . . .
N19 N 0.6102(11) 0.6200(7) 0.4478(7) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.6173(17) 0.6784(10) 0.4950(10) 0.069(4) Uani 1 1 d . . . . .
H20A H 0.5988 0.7339 0.4746 0.083 Uiso 1 1 calc R U . . .
C21 C 0.6499(18) 0.6602(12) 0.5702(10) 0.076(5) Uani 1 1 d . . . . .
H21A H 0.6586 0.7014 0.6006 0.091 Uiso 1 1 calc R U . . .
C22 C 0.6692(14) 0.5825(11) 0.5999(8) 0.063(4) Uani 1 1 d . . . . .
H22A H 0.6848 0.5705 0.6529 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6671(13) 0.5187(9) 0.5551(8) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.6834 0.4635 0.5757 0.068 Uiso 1 1 calc R U . . .
P24 P 0.3219(2) 0.31630(17) 0.12156(17) 0.0360(6) Uani 1 1 d . . . . .
C25 C 0.2336(9) 0.3376(6) 0.0333(7) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.2834(11) 0.3158(8) -0.0363(8) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.3670 0.2904 -0.0396 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2152(12) 0.3296(9) -0.1010(8) 0.052(3) Uani 1 1 d . . . . .
H27A H 0.2514 0.3115 -0.1479 0.062 Uiso 1 1 calc R U . . .
C28 C 0.0936(12) 0.3699(9) -0.0982(9) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.0463 0.3811 -0.1431 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0419(11) 0.3939(8) -0.0278(9) 0.050(3) Uani 1 1 d . . . . .
H29A H -0.0415 0.4209 -0.0248 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1096(10) 0.3788(8) 0.0359(8) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.0734 0.3961 0.0830 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2568(10) 0.2505(7) 0.1806(7) 0.040(3) Uani 1 1 d . . . . .
C32 C 0.1878(10) 0.2101(7) 0.1493(8) 0.045(3) Uani 1 1 d . . . . .
H32A H 0.1708 0.2172 0.0963 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1437(11) 0.1587(8) 0.1966(10) 0.057(4) Uani 1 1 d . . . . .
H33A H 0.0977 0.1298 0.1752 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1655(14) 0.1492(10) 0.2730(10) 0.065(4) Uani 1 1 d . . . . .
H34A H 0.1332 0.1150 0.3047 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2344(15) 0.1892(11) 0.3042(9) 0.066(4) Uani 1 1 d . . . . .
H35A H 0.2488 0.1833 0.3575 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2825(13) 0.2377(9) 0.2580(9) 0.057(4) Uani 1 1 d . . . . .
H36A H 0.3336 0.2626 0.2794 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2622(10) 0.4157(7) 0.1660(7) 0.041(3) Uani 1 1 d . . . . .
C38 C 0.1698(11) 0.4330(8) 0.2162(8) 0.050(3) Uani 1 1 d . . . . .
H38A H 0.1341 0.3923 0.2301 0.060 Uiso 1 1 calc R U . . .
C39 C 0.1273(13) 0.5104(9) 0.2474(9) 0.059(4) Uani 1 1 d . . . . .
H39A H 0.0648 0.5214 0.2834 0.071 Uiso 1 1 calc R U . . .
C40 C 0.1754(16) 0.5686(9) 0.2261(10) 0.072(5) Uani 1 1 d . . . . .
H40A H 0.1474 0.6201 0.2487 0.086 Uiso 1 1 calc R U . . .
C41 C 0.2656(15) 0.5559(8) 0.1718(12) 0.070(4) Uani 1 1 d . . . . .
H41A H 0.2990 0.5977 0.1574 0.084 Uiso 1 1 calc R U . . .
C42 C 0.3051(11) 0.4785(7) 0.1391(9) 0.052(3) Uani 1 1 d . . . . .
H42A H 0.3609 0.4693 0.0988 0.062 Uiso 1 1 calc R U . . .
P43 P 0.7427(2) 0.23262(16) 0.08785(18) 0.0353(6) Uani 1 1 d . . . . .
C44 C 0.8444(10) 0.1359(7) 0.1337(8) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.8383(11) 0.1243(8) 0.2122(9) 0.048(3) Uani 1 1 d . . . . .
H45A H 0.7811 0.1644 0.2400 0.058 Uiso 1 1 calc R U . . .
C46 C 0.9162(13) 0.0539(9) 0.2504(9) 0.056(3) Uani 1 1 d . . . . .
H46A H 0.9146 0.0468 0.3043 0.067 Uiso 1 1 calc R U . . .
C47 C 0.9959(13) -0.0057(8) 0.2090(10) 0.062(4) Uani 1 1 d . . . . .
H47A H 1.0497 -0.0535 0.2350 0.075 Uiso 1 1 calc R U . . .
C48 C 0.9980(13) 0.0033(8) 0.1312(10) 0.057(3) Uani 1 1 d . . . . .
H48A H 1.0506 -0.0389 0.1031 0.068 Uiso 1 1 calc R U . . .
C49 C 0.9220(11) 0.0755(7) 0.0937(9) 0.051(3) Uani 1 1 d . . . . .
H49A H 0.9242 0.0827 0.0398 0.061 Uiso 1 1 calc R U . . .
C50 C 0.7936(10) 0.2285(6) -0.0109(8) 0.041(3) Uani 1 1 d . . . . .
C51 C 0.7227(12) 0.2243(8) -0.0709(8) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.6440 0.2252 -0.0604 0.059 Uiso 1 1 calc R U . . .
C52 C 0.7621(14) 0.2187(8) -0.1464(9) 0.057(3) Uani 1 1 d . . . . .
H52A H 0.7127 0.2139 -0.1863 0.068 Uiso 1 1 calc R U . . .
C53 C 0.8768(15) 0.2206(8) -0.1607(10) 0.064(5) Uani 1 1 d . . . . .
H53A H 0.9057 0.2181 -0.2114 0.077 Uiso 1 1 calc R U . . .
C54 C 0.9481(13) 0.2260(8) -0.1023(10) 0.060(4) Uani 1 1 d . . . . .
H54A H 1.0261 0.2263 -0.1135 0.072 Uiso 1 1 calc R U . . .
C55 C 0.9095(11) 0.2309(8) -0.0270(9) 0.051(3) Uani 1 1 d . . . . .
H55A H 0.9594 0.2358 0.0126 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7952(9) 0.3150(7) 0.1199(8) 0.039(3) Uani 1 1 d . . . . .
C57 C 0.7579(11) 0.3906(8) 0.0762(9) 0.048(3) Uani 1 1 d . . . . .
H57A H 0.7177 0.3956 0.0291 0.058 Uiso 1 1 calc R U . . .
C58 C 0.7806(13) 0.4580(8) 0.1028(10) 0.058(4) Uani 1 1 d . . . . .
H58A H 0.7512 0.5105 0.0755 0.069 Uiso 1 1 calc R U . . .
C59 C 0.8466(13) 0.4488(9) 0.1694(9) 0.057(4) Uani 1 1 d . . . . .
H59A H 0.8653 0.4944 0.1863 0.068 Uiso 1 1 calc R U . . .
C60 C 0.8847(13) 0.3732(9) 0.2111(9) 0.057(3) Uani 1 1 d . . . . .
H60A H 0.9281 0.3671 0.2572 0.068 Uiso 1 1 calc R U . . .
C61 C 0.8594(11) 0.3069(7) 0.1856(9) 0.048(3) Uani 1 1 d . . . . .
H61A H 0.8868 0.2550 0.2140 0.057 Uiso 1 1 calc R U . . .
C62 C 0.5126(9) 0.3525(7) 0.0317(8) 0.042(3) Uani 1 1 d . . . . .
O62 O 0.5012(8) 0.4056(6) -0.0123(6) 0.055(2) Uani 1 1 d . . . . .
C63 C 0.5426(14) 0.6448(10) 0.2179(8) 0.059(4) Uani 1 1 d . . . . .
O63 O 0.5232(12) 0.6507(10) 0.1550(7) 0.087(4) Uani 1 1 d . . . . .
C64 C 0.5476(14) 0.7530(7) 0.3169(11) 0.066(4) Uani 1 1 d . . . . .
O64 O 0.5426(14) 0.8241(9) 0.3173(10) 0.100(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3673(5) 0.6695(4) 0.3552(4) 0.062(2) Uani 0.639(16) 1 d D U P A 1
C65 C 0.7394(9) 0.6224(15) 0.3076(14) 0.056(6) Uani 0.639(16) 1 d D U P A 1
O65 O 0.8398(10) 0.6051(12) 0.2930(12) 0.073(5) Uani 0.639(16) 1 d D U P A 1
Cl1' Cl 0.7847(10) 0.5961(7) 0.3162(8) 0.061(4) Uiso 0.361(16) 1 d D U P A 2
C65' C 0.4076(11) 0.672(3) 0.346(3) 0.053(9) Uiso 0.361(16) 1 d D U P A 2
O65' O 0.3070(13) 0.6815(19) 0.3490(19) 0.063(7) Uiso 0.361(16) 1 d D U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Os1 C62 1.869(14) . ?
Os1 C10 2.054(14) . ?
Os1 P24 2.391(3) . ?
Os1 P43 2.397(3) . ?
Os1 S3 2.525(3) . ?
Os1 S1 2.561(3) . ?
Re1 C64 1.855(12) . ?
Re1 C65' 1.910(9) . ?
Re1 C65 1.920(8) . ?
Re1 C63 1.962(15) . ?
Re1 N19 2.152(12) . ?
Re1 N14 2.161(12) . ?
Re1 Cl1' 2.377(12) . ?
Re1 Cl1 2.402(6) . ?
S1 P2 1.968(5) . ?
P2 O7 1.579(9) . ?
P2 O4 1.584(10) . ?
P2 S3 1.977(5) . ?
O4 C5 1.45(2) . ?
C5 C6 1.47(3) . ?
O7 C8 1.46(2) . ?
C8 C9 1.52(2) . ?
C10 C11 1.29(2) . ?
C11 C12 1.53(2) . ?
C12 C13 1.36(2) . ?
C12 C17 1.39(2) . ?
C13 N14 1.393(19) . ?
N14 C15 1.328(19) . ?
C15 C16 1.44(2) . ?
C15 C18 1.50(2) . ?
C16 C17 1.35(2) . ?
C18 N19 1.357(18) . ?
C18 C23 1.38(2) . ?
N19 C20 1.37(2) . ?
C20 C21 1.37(3) . ?
C21 C22 1.35(2) . ?
C22 C23 1.40(2) . ?
P24 C31 1.834(12) . ?
P24 C25 1.838(13) . ?
P24 C37 1.845(11) . ?
C25 C26 1.373(17) . ?
C25 C30 1.414(15) . ?
C26 C27 1.37(2) . ?
C27 C28 1.39(2) . ?
C28 C29 1.40(2) . ?
C29 C30 1.35(2) . ?
C31 C32 1.385(18) . ?
C31 C36 1.39(2) . ?
C32 C33 1.395(18) . ?
C33 C34 1.36(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.38(2) . ?
C37 C38 1.369(17) . ?
C37 C42 1.393(18) . ?
C38 C39 1.405(18) . ?
C39 C40 1.34(2) . ?
C40 C41 1.40(3) . ?
C41 C42 1.417(19) . ?
P43 C50 1.832(13) . ?
P43 C44 1.841(12) . ?
P43 C56 1.854(11) . ?
C44 C49 1.369(17) . ?
C44 C45 1.39(2) . ?
C45 C46 1.392(19) . ?
C46 C47 1.38(2) . ?
C47 C48 1.37(2) . ?
C48 C49 1.398(19) . ?
C50 C51 1.38(2) . ?
C50 C55 1.421(15) . ?
C51 C52 1.403(19) . ?
C52 C53 1.40(2) . ?
C53 C54 1.37(3) . ?
C54 C55 1.40(2) . ?
C56 C61 1.37(2) . ?
C56 C57 1.402(19) . ?
C57 C58 1.387(19) . ?
C58 C59 1.39(2) . ?
C59 C60 1.39(2) . ?
C60 C61 1.377(19) . ?
C62 O62 1.129(16) . ?
C63 O63 1.13(2) . ?
C64 O64 1.205(19) . ?
C65 O65 1.164(9) . ?
C65' O65' 1.159(10) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C62 Os1 C10 93.1(5) . . ?
C62 Os1 P24 87.2(3) . . ?
C10 Os1 P24 91.4(3) . . ?
C62 Os1 P43 87.2(3) . . ?
C10 Os1 P43 86.1(3) . . ?
P24 Os1 P43 173.75(9) . . ?
C62 Os1 S3 178.5(4) . . ?
C10 Os1 S3 88.4(4) . . ?
P24 Os1 S3 92.44(10) . . ?
P43 Os1 S3 93.24(10) . . ?
C62 Os1 S1 100.6(4) . . ?
C10 Os1 S1 166.2(4) . . ?
P24 Os1 S1 90.39(11) . . ?
P43 Os1 S1 93.35(11) . . ?
S3 Os1 S1 77.88(11) . . ?
C64 Re1 C65' 84.4(15) . . ?
C64 Re1 C65 88.3(9) . . ?
C64 Re1 C63 88.0(7) . . ?
C65' Re1 C63 89.4(17) . . ?
C65 Re1 C63 90.5(9) . . ?
C64 Re1 N19 98.7(6) . . ?
C65' Re1 N19 90.5(16) . . ?
C65 Re1 N19 90.4(8) . . ?
C63 Re1 N19 173.2(6) . . ?
C64 Re1 N14 173.0(7) . . ?
C65' Re1 N14 91.9(14) . . ?
C65 Re1 N14 95.3(8) . . ?
C63 Re1 N14 97.9(6) . . ?
N19 Re1 N14 75.3(4) . . ?
C64 Re1 Cl1' 97.2(6) . . ?
C65' Re1 Cl1' 174.8(16) . . ?
C63 Re1 Cl1' 95.5(6) . . ?
N19 Re1 Cl1' 84.4(4) . . ?
N14 Re1 Cl1' 85.9(4) . . ?
C64 Re1 Cl1 88.8(6) . . ?
C65 Re1 Cl1 176.7(8) . . ?
C63 Re1 Cl1 91.1(5) . . ?
N19 Re1 Cl1 88.4(4) . . ?
N14 Re1 Cl1 87.4(3) . . ?
P2 S1 Os1 86.49(16) . . ?
O7 P2 O4 104.8(5) . . ?
O7 P2 S1 106.9(5) . . ?
O4 P2 S1 114.1(5) . . ?
O7 P2 S3 114.8(4) . . ?
O4 P2 S3 108.1(5) . . ?
S1 P2 S3 108.23(19) . . ?
P2 S3 Os1 87.29(16) . . ?
C5 O4 P2 119.5(12) . . ?
O4 C5 C6 110.0(16) . . ?
C8 O7 P2 119.2(11) . . ?
O7 C8 C9 107.5(17) . . ?
C11 C10 Os1 132.0(11) . . ?
C10 C11 C12 126.9(12) . . ?
C13 C12 C17 118.4(14) . . ?
C13 C12 C11 121.8(13) . . ?
C17 C12 C11 119.8(12) . . ?
C12 C13 N14 122.3(14) . . ?
C15 N14 C13 118.8(13) . . ?
C15 N14 Re1 116.6(10) . . ?
C13 N14 Re1 124.5(10) . . ?
N14 C15 C16 120.6(13) . . ?
N14 C15 C18 116.7(12) . . ?
C16 C15 C18 122.6(13) . . ?
C17 C16 C15 118.6(14) . . ?
C16 C17 C12 121.1(14) . . ?
N19 C18 C23 124.0(13) . . ?
N19 C18 C15 113.4(12) . . ?
C23 C18 C15 122.3(13) . . ?
C18 N19 C20 116.5(13) . . ?
C18 N19 Re1 117.5(9) . . ?
C20 N19 Re1 125.7(10) . . ?
N19 C20 C21 123.0(15) . . ?
C22 C21 C20 118.3(16) . . ?
C21 C22 C23 122.1(15) . . ?
C18 C23 C22 115.8(14) . . ?
C31 P24 C25 103.0(5) . . ?
C31 P24 C37 101.9(5) . . ?
C25 P24 C37 101.8(5) . . ?
C31 P24 Os1 117.0(4) . . ?
C25 P24 Os1 116.2(3) . . ?
C37 P24 Os1 114.8(4) . . ?
C26 C25 C30 117.9(13) . . ?
C26 C25 P24 122.7(9) . . ?
C30 C25 P24 119.5(9) . . ?
C27 C26 C25 121.6(11) . . ?
C26 C27 C28 120.3(12) . . ?
C27 C28 C29 118.7(15) . . ?
C30 C29 C28 120.6(12) . . ?
C29 C30 C25 120.9(12) . . ?
C32 C31 C36 119.2(11) . . ?
C32 C31 P24 121.6(10) . . ?
C36 C31 P24 119.1(9) . . ?
C31 C32 C33 119.2(13) . . ?
C34 C33 C32 121.0(13) . . ?
C33 C34 C35 119.8(13) . . ?
C36 C35 C34 120.0(15) . . ?
C35 C36 C31 120.6(13) . . ?
C38 C37 C42 119.5(11) . . ?
C38 C37 P24 123.2(9) . . ?
C42 C37 P24 116.8(9) . . ?
C37 C38 C39 120.5(13) . . ?
C40 C39 C38 119.7(14) . . ?
C39 C40 C41 122.2(13) . . ?
C40 C41 C42 117.5(14) . . ?
C37 C42 C41 120.0(13) . . ?
C50 P43 C44 102.7(5) . . ?
C50 P43 C56 100.5(5) . . ?
C44 P43 C56 104.9(6) . . ?
C50 P43 Os1 116.8(4) . . ?
C44 P43 Os1 119.2(4) . . ?
C56 P43 Os1 110.6(3) . . ?
C49 C44 C45 119.6(12) . . ?
C49 C44 P43 123.0(11) . . ?
C45 C44 P43 117.4(9) . . ?
C44 C45 C46 120.0(12) . . ?
C47 C46 C45 119.5(15) . . ?
C48 C47 C46 120.8(14) . . ?
C47 C48 C49 119.2(13) . . ?
C44 C49 C48 120.8(15) . . ?
C51 C50 C55 118.5(12) . . ?
C51 C50 P43 122.4(9) . . ?
C55 C50 P43 119.0(11) . . ?
C50 C51 C52 122.9(13) . . ?
C53 C52 C51 117.4(16) . . ?
C54 C53 C52 120.7(13) . . ?
C53 C54 C55 121.9(12) . . ?
C54 C55 C50 118.4(14) . . ?
C61 C56 C57 120.1(11) . . ?
C61 C56 P43 123.4(9) . . ?
C57 C56 P43 116.3(10) . . ?
C58 C57 C56 119.1(15) . . ?
C57 C58 C59 120.1(14) . . ?
C60 C59 C58 119.9(12) . . ?
C61 C60 C59 119.8(16) . . ?
C56 C61 C60 120.8(13) . . ?
O62 C62 Os1 177.8(12) . . ?
O63 C63 Re1 177.3(15) . . ?
O64 C64 Re1 171.0(15) . . ?
O65 C65 Re1 174(2) . . ?
O65' C65' Re1 168(4) . . ?

_refine_diff_density_max    8.764
_refine_diff_density_min   -2.052
_refine_diff_density_rms    0.241



#===END
