 
data_42
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C28 H34 Mn N4 O8' 
_chemical_formula_sum 
 'C28 H34 Mn N4 O8' 
_chemical_formula_weight          609.53 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 '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' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 '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                    9.34441(19) 
_cell_length_b                    10.5665(6) 
_cell_length_c                    16.2518(7) 
_cell_angle_alpha                 103.728(4) 
_cell_angle_beta                  96.923(3) 
_cell_angle_gamma                 108.869(4) 
_cell_volume                      1440.69(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     15748 
_cell_measurement_theta_min       2.6160 
_cell_measurement_theta_max       27.4330 
  
_exptl_crystal_description        tablets 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.405 
_exptl_crystal_F_000              638 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.469 
_exptl_crystal_size_mid           0.269 
_exptl_crystal_size_min           0.112 
_exptl_absorpt_coefficient_mu     0.514 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.861 
_exptl_absorpt_correction_T_max   0.949 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
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      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Enhance (Mo) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.0382 
_diffrn_reflns_number             10593 
_diffrn_reflns_av_unetI/netI      0.0552 
_diffrn_reflns_av_R_equivalents   0.0500
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.358 
_diffrn_reflns_theta_max          28.308 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.909 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.909 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.909 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              10593 
_reflns_number_gt                 7279 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details 
; 
 Refined as a 2-component twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0797P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          10593 
_refine_ls_number_parameters      393 
_refine_ls_number_restraints      17 
_refine_ls_R_factor_all           0.0711 
_refine_ls_R_factor_gt            0.0468 
_refine_ls_wR_factor_ref          0.1314 
_refine_ls_wR_factor_gt           0.1258 
_refine_ls_goodness_of_fit_ref    0.999 
_refine_ls_restrained_S_all       0.999 
_refine_ls_shift/su_max           0.000 
_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 
Mn1 Mn 0.74488(6) 0.26109(5) 0.24842(3) 0.02322(14) Uani 1 1 d . . . . . 
N1 N 0.5751(3) -0.1838(3) -0.02326(15) 0.0304(6) Uani 1 1 d . . . . . 
N2 N 0.6826(3) -0.0470(3) 0.00490(15) 0.0262(6) Uani 1 1 d . . . . . 
C3 C 0.6699(3) 0.0253(3) 0.08455(18) 0.0251(7) Uani 1 1 d . . . . . 
O3 O 0.7570(2) 0.1506(2) 0.12522(12) 0.0262(5) Uani 1 1 d . . . . . 
C4 C 0.5500(3) -0.0705(3) 0.10762(18) 0.0243(7) Uani 1 1 d . . . . . 
C5 C 0.4976(4) -0.1951(3) 0.03845(18) 0.0293(7) Uani 1 1 d . . . . . 
H5A H 0.415599 -0.277854 0.036711 0.035 Uiso 1 1 calc R U . . . 
C6 C 0.7943(4) -0.0045(3) -0.04479(18) 0.0287(8) Uani 1 1 d . . . . . 
C7 C 0.8201(4) -0.1049(4) -0.1073(2) 0.0397(8) Uani 1 1 d . . . . . 
H7A H 0.760137 -0.201207 -0.118176 0.048 Uiso 1 1 calc R U . . . 
C8 C 0.9325(5) -0.0652(5) -0.1537(2) 0.0511(10) Uani 1 1 d . . . . . 
H8A H 0.947957 -0.134405 -0.197112 0.061 Uiso 1 1 calc R U . . . 
C9 C 1.0222(4) 0.0732(5) -0.1377(2) 0.0497(10) Uani 1 1 d . . . . . 
H9A H 1.101501 0.099769 -0.168631 0.060 Uiso 1 1 calc R U . . . 
C10 C 0.9960(4) 0.1731(4) -0.0763(2) 0.0473(9) Uani 1 1 d . . . . . 
H10A H 1.057774 0.269042 -0.065000 0.057 Uiso 1 1 calc R U . . . 
C11 C 0.8803(4) 0.1354(4) -0.0306(2) 0.0406(9) Uani 1 1 d . . . . . 
H11A H 0.860546 0.205345 0.010011 0.049 Uiso 1 1 calc R U . . . 
C12 C 0.4921(4) -0.0379(3) 0.1846(2) 0.0256(7) Uani 1 1 d . . . . . 
O12 O 0.5376(2) 0.0782(2) 0.23933(13) 0.0277(5) Uani 1 1 d . . . . . 
O13 O 0.3795(2) -0.1476(2) 0.19395(13) 0.0333(5) Uani 1 1 d . . . . . 
C14 C 0.3138(4) -0.1208(4) 0.2702(2) 0.0367(8) Uani 1 1 d . . . . . 
H14A H 0.206820 -0.189366 0.258419 0.044 Uiso 1 1 calc R U . . . 
H14B H 0.309158 -0.026003 0.282815 0.044 Uiso 1 1 calc R U . . . 
C15 C 0.4098(4) -0.1317(4) 0.3479(2) 0.0493(10) Uani 1 1 d . . . . . 
H15A H 0.417087 -0.224587 0.334753 0.074 Uiso 1 1 calc R U . . . 
H15B H 0.360925 -0.117643 0.397619 0.074 Uiso 1 1 calc R U . . . 
H15C H 0.513906 -0.059963 0.361740 0.074 Uiso 1 1 calc R U . . . 
N21 N 0.8596(3) 0.4231(3) 0.59019(14) 0.0270(6) Uani 1 1 d . . . . . 
N22 N 0.7927(3) 0.4584(2) 0.52176(14) 0.0237(6) Uani 1 1 d . . . . . 
C23 C 0.7952(3) 0.3751(3) 0.44274(18) 0.0224(7) Uani 1 1 d . . . . . 
O23 O 0.7423(2) 0.3849(2) 0.37004(11) 0.0236(5) Uani 1 1 d . . . . . 
C24 C 0.8649(3) 0.2830(3) 0.46197(17) 0.0222(7) Uani 1 1 d . . . . . 
C25 C 0.9014(3) 0.3202(3) 0.55341(18) 0.0279(7) Uani 1 1 d . . . . . 
H25A H 0.951011 0.275358 0.584932 0.034 Uiso 1 1 calc R U . . . 
C26 C 0.7277(3) 0.5640(3) 0.54019(19) 0.0238(7) Uani 1 1 d . . . . . 
C27 C 0.7085(4) 0.6137(4) 0.6243(2) 0.0337(8) Uani 1 1 d . . . . . 
H27A H 0.742295 0.579964 0.669276 0.040 Uiso 1 1 calc R U . . . 
C28 C 0.6399(4) 0.7122(3) 0.6415(2) 0.0383(8) Uani 1 1 d . . . . . 
H28A H 0.625884 0.745178 0.698485 0.046 Uiso 1 1 calc R U . . . 
C29 C 0.5919(4) 0.7631(3) 0.5779(2) 0.0353(8) Uani 1 1 d . . . . . 
H29A H 0.543579 0.829933 0.590117 0.042 Uiso 1 1 calc R U . . . 
C30 C 0.6146(4) 0.7160(3) 0.4957(2) 0.0362(8) Uani 1 1 d . . . . . 
H30A H 0.583376 0.752167 0.451344 0.043 Uiso 1 1 calc R U . . . 
C31 C 0.6822(4) 0.6169(3) 0.4768(2) 0.0336(8) Uani 1 1 d . . . . . 
H31A H 0.697046 0.585488 0.419831 0.040 Uiso 1 1 calc R U . . . 
C32 C 0.8986(3) 0.1814(3) 0.40074(19) 0.0232(7) Uani 1 1 d . . . . . 
O32 O 0.8728(2) 0.1634(2) 0.32108(12) 0.0263(5) Uani 1 1 d . . . . . 
O33 O 0.9611(2) 0.1052(2) 0.43628(12) 0.0302(5) Uani 1 1 d . . . . . 
C34 C 1.0029(4) 0.0017(3) 0.37853(19) 0.0312(7) Uani 1 1 d . . . . . 
H34A H 1.087529 -0.015886 0.410986 0.037 Uiso 1 1 calc R U . . . 
H34B H 1.040717 0.037918 0.331223 0.037 Uiso 1 1 calc R U . . . 
C35 C 0.8659(4) -0.1326(3) 0.3406(2) 0.0410(8) Uani 1 1 d . . . . . 
H35A H 0.896927 -0.202085 0.303258 0.061 Uiso 1 1 calc R U . . . 
H35B H 0.783869 -0.115910 0.306326 0.061 Uiso 1 1 calc R U . . . 
H35C H 0.827439 -0.167546 0.387532 0.061 Uiso 1 1 calc R U . . . 
O40 O 0.9633(2) 0.4221(2) 0.24798(13) 0.0354(6) Uani 1 1 d D . . . . 
H40 H 1.0206(14) 0.4767(15) 0.3007(3) 0.050(11) Uiso 1 1 d D . . . . 
C41 C 0.9874(6) 0.4887(6) 0.1824(3) 0.0363(15) Uani 0.642(8) 1 d D U P A 1 
H41A H 0.989912 0.585302 0.204301 0.044 Uiso 0.642(8) 1 calc R U P A 1 
H41B H 0.899322 0.438051 0.131950 0.044 Uiso 0.642(8) 1 calc R U P A 1 
C42 C 1.1333(7) 0.4937(6) 0.1537(4) 0.053(2) Uani 0.642(8) 1 d D . P A 1 
H42A H 1.144016 0.539959 0.107920 0.080 Uiso 0.642(8) 1 calc R U P A 1 
H42B H 1.131023 0.398301 0.131216 0.080 Uiso 0.642(8) 1 calc R U P A 1 
H42C H 1.221287 0.546330 0.202941 0.080 Uiso 0.642(8) 1 calc R U P A 1 
C41' C 1.0602(12) 0.4409(11) 0.1847(6) 0.034(3) Uiso 0.358(8) 1 d D U P A 2 
H41C H 1.063740 0.350108 0.152716 0.041 Uiso 0.358(8) 1 calc R U P A 2 
H41D H 1.167147 0.505497 0.213978 0.041 Uiso 0.358(8) 1 calc R U P A 2 
C42' C 0.9879(14) 0.5015(12) 0.1236(7) 0.062(4) Uiso 0.358(8) 1 d D U P A 2 
H42D H 1.040847 0.504392 0.075188 0.092 Uiso 0.358(8) 1 calc R U P A 2 
H42E H 0.997658 0.596535 0.154635 0.092 Uiso 0.358(8) 1 calc R U P A 2 
H42F H 0.878079 0.442918 0.101230 0.092 Uiso 0.358(8) 1 calc R U P A 2 
O50 O 0.6023(2) 0.3532(2) 0.18302(13) 0.0321(5) Uani 1 1 d D . . . . 
H50 H 0.5337(10) 0.2935(12) 0.1346(4) 0.028(9) Uiso 1 1 d D . . . . 
C51 C 0.5735(5) 0.4784(4) 0.2113(2) 0.0472(10) Uani 1 1 d . . . . . 
H51A H 0.655563 0.542501 0.262379 0.057 Uiso 1 1 calc R U . . . 
H51B H 0.473498 0.456249 0.229908 0.057 Uiso 1 1 calc R U . . . 
C52 C 0.5684(6) 0.5506(4) 0.1446(3) 0.0707(14) Uani 1 1 d . . . . . 
H52A H 0.484485 0.489359 0.094659 0.106 Uiso 1 1 calc R U . . . 
H52B H 0.667257 0.573691 0.126050 0.106 Uiso 1 1 calc R U . . . 
H52C H 0.549881 0.636746 0.168561 0.106 Uiso 1 1 calc R U . . . 
  
  
_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 
Mn1 O3 2.1013(19) . ? 
Mn1 O23 2.1029(18) . ? 
Mn1 O40 2.196(2) . ? 
Mn1 O50 2.201(2) . ? 
Mn1 O12 2.210(2) . ? 
Mn1 O32 2.220(2) . ? 
N1 C5 1.312(4) . ? 
N1 N2 1.394(3) . ? 
N2 C3 1.379(4) . ? 
N2 C6 1.420(4) . ? 
C3 O3 1.268(3) . ? 
C3 C4 1.403(4) . ? 
C4 C5 1.409(4) . ? 
C4 C12 1.433(4) . ? 
C6 C11 1.382(5) . ? 
C6 C7 1.389(4) . ? 
C7 C8 1.379(5) . ? 
C8 C9 1.372(5) . ? 
C9 C10 1.377(5) . ? 
C10 C11 1.390(5) . ? 
C12 O12 1.238(3) . ? 
C12 O13 1.344(4) . ? 
O13 C14 1.456(3) . ? 
C14 C15 1.509(5) . ? 
N21 C25 1.309(4) . ? 
N21 N22 1.395(3) . ? 
N22 C23 1.382(3) . ? 
N22 C26 1.423(4) . ? 
C23 O23 1.265(3) . ? 
C23 C24 1.405(4) . ? 
C24 C25 1.412(4) . ? 
C24 C32 1.424(4) . ? 
C26 C31 1.370(4) . ? 
C26 C27 1.398(4) . ? 
C27 C28 1.382(4) . ? 
C28 C29 1.366(5) . ? 
C29 C30 1.377(4) . ? 
C30 C31 1.383(4) . ? 
C32 O32 1.244(3) . ? 
C32 O33 1.330(4) . ? 
O33 C34 1.451(3) . ? 
C34 C35 1.501(4) . ? 
O40 C41 1.412(5) . ? 
O40 C41' 1.457(10) . ? 
C41 C42 1.482(8) . ? 
C41' C42' 1.508(13) . ? 
O50 C51 1.415(4) . ? 
C51 C52 1.471(5) . ? 
  
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 
O3 Mn1 O23 175.92(8) . . ? 
O3 Mn1 O40 86.70(8) . . ? 
O23 Mn1 O40 89.62(8) . . ? 
O3 Mn1 O50 87.98(8) . . ? 
O23 Mn1 O50 90.46(7) . . ? 
O40 Mn1 O50 93.25(8) . . ? 
O3 Mn1 O12 86.94(8) . . ? 
O23 Mn1 O12 96.87(8) . . ? 
O40 Mn1 O12 172.17(8) . . ? 
O50 Mn1 O12 91.08(8) . . ? 
O3 Mn1 O32 95.23(8) . . ? 
O23 Mn1 O32 86.58(8) . . ? 
O40 Mn1 O32 90.82(8) . . ? 
O50 Mn1 O32 174.95(8) . . ? 
O12 Mn1 O32 85.23(7) . . ? 
C5 N1 N2 105.1(2) . . ? 
C3 N2 N1 111.6(2) . . ? 
C3 N2 C6 129.0(3) . . ? 
N1 N2 C6 119.1(2) . . ? 
O3 C3 N2 124.0(3) . . ? 
O3 C3 C4 130.8(3) . . ? 
N2 C3 C4 105.2(2) . . ? 
C3 O3 Mn1 124.75(19) . . ? 
C3 C4 C5 105.8(2) . . ? 
C3 C4 C12 124.5(3) . . ? 
C5 C4 C12 129.6(3) . . ? 
N1 C5 C4 112.3(3) . . ? 
C11 C6 C7 119.4(3) . . ? 
C11 C6 N2 121.0(3) . . ? 
C7 C6 N2 119.6(3) . . ? 
C8 C7 C6 120.2(4) . . ? 
C9 C8 C7 120.7(3) . . ? 
C8 C9 C10 119.2(4) . . ? 
C9 C10 C11 120.9(4) . . ? 
C6 C11 C10 119.5(3) . . ? 
O12 C12 O13 120.8(3) . . ? 
O12 C12 C4 125.5(3) . . ? 
O13 C12 C4 113.7(3) . . ? 
C12 O12 Mn1 126.5(2) . . ? 
C12 O13 C14 116.5(2) . . ? 
O13 C14 C15 110.9(3) . . ? 
C25 N21 N22 105.2(2) . . ? 
C23 N22 N21 111.0(2) . . ? 
C23 N22 C26 129.6(2) . . ? 
N21 N22 C26 119.2(2) . . ? 
O23 C23 N22 124.3(3) . . ? 
O23 C23 C24 129.8(3) . . ? 
N22 C23 C24 105.9(2) . . ? 
C23 O23 Mn1 125.54(18) . . ? 
C23 C24 C25 105.0(2) . . ? 
C23 C24 C32 126.1(3) . . ? 
C25 C24 C32 128.8(3) . . ? 
N21 C25 C24 112.9(3) . . ? 
C31 C26 C27 119.3(3) . . ? 
C31 C26 N22 121.2(3) . . ? 
C27 C26 N22 119.5(3) . . ? 
C28 C27 C26 119.5(3) . . ? 
C29 C28 C27 121.1(3) . . ? 
C28 C29 C30 118.9(3) . . ? 
C29 C30 C31 121.0(3) . . ? 
C26 C31 C30 120.1(3) . . ? 
O32 C32 O33 121.9(3) . . ? 
O32 C32 C24 124.3(3) . . ? 
O33 C32 C24 113.8(3) . . ? 
C32 O32 Mn1 127.18(18) . . ? 
C32 O33 C34 117.3(2) . . ? 
O33 C34 C35 110.6(3) . . ? 
C41 O40 Mn1 124.8(2) . . ? 
C41' O40 Mn1 134.3(4) . . ? 
O40 C41 C42 112.7(5) . . ? 
O40 C41' C42' 106.4(8) . . ? 
C51 O50 Mn1 131.87(19) . . ? 
O50 C51 C52 113.7(3) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O40 H40 N21  0.9000(2) 1.838(3) 2.737(3) 175.8(18) 2_766 yes 
O50 H50 N1  0.9000(1) 1.857(4) 2.744(3) 168.2(10) 2_655 yes 
  
_refine_diff_density_max    0.760 
_refine_diff_density_min   -0.378 
_refine_diff_density_rms    0.077 
  
  
  
#===END

