# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2116002'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H84 Cr Mg2 N4 O6, C7 H8'
_chemical_formula_sum            'C71 H92 Cr Mg2 N4 O6'
_chemical_formula_weight         1198.10

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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   35.2188(4)
_cell_length_b                   15.39140(16)
_cell_length_c                   12.77462(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6924.70(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6951
_cell_measurement_theta_min      4.2660
_cell_measurement_theta_max      73.5620

_exptl_crystal_description       plates
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.934
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
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 10.3745
_diffrn_reflns_number            14191
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.814
_diffrn_reflns_theta_max         73.759
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_point_group_measured_fraction_full 0.731
_reflns_number_total             9749
_reflns_number_gt                8954
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.387
_reflns_Friedel_fraction_max     0.408
_reflns_Friedel_fraction_full    0.449

_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-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0536P)²+0.5382P] 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_abs_structure_details 
; 
 Flack x determined using 2322 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9749
_refine_ls_number_parameters     797
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_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
Cr1 Cr 0.67626(2) 0.68153(3) 0.23143(4) 0.04587(13) Uani 1 1 d . . . . .
Mg1 Mg 0.63492(2) 0.65273(6) 0.58429(7) 0.03378(17) Uani 1 1 d . . . . .
Mg2 Mg 0.60625(2) 0.85421(5) 0.47425(7) 0.03233(17) Uani 1 1 d . . . . .
H1 H 0.6159(10) 0.769(2) 0.549(3) 0.049(9) Uiso 1 1 d . . . . .
N1 N 0.59768(6) 0.59100(15) 0.68241(17) 0.0353(4) Uani 1 1 d . . . . .
C1 C 0.60718(8) 0.57579(19) 0.7811(2) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.64361(8) 0.5893(2) 0.8229(2) 0.0410(6) Uani 1 1 d . . . . .
H2A H 0.6450 0.5873 0.8971 0.049 Uiso 1 1 calc R U . . .
C3 C 0.67841(8) 0.6052(2) 0.7721(2) 0.0392(6) Uani 1 1 d . . . . .
N3 N 0.68151(6) 0.62331(15) 0.67057(18) 0.0348(4) Uani 1 1 d . . . . .
C4 C 0.57859(9) 0.5393(3) 0.8578(2) 0.0524(7) Uani 1 1 d . . . . .
H4A H 0.5620 0.5860 0.8826 0.079 Uiso 1 1 calc R U . . .
H4B H 0.5920 0.5134 0.9174 0.079 Uiso 1 1 calc R U . . .
H4C H 0.5633 0.4947 0.8230 0.079 Uiso 1 1 calc R U . . .
C5 C 0.71326(9) 0.6002(3) 0.8405(3) 0.0603(9) Uani 1 1 d . . . . .
H5A H 0.7237 0.6587 0.8504 0.090 Uiso 1 1 calc R U . . .
H5B H 0.7323 0.5631 0.8070 0.090 Uiso 1 1 calc R U . . .
H5C H 0.7064 0.5757 0.9087 0.090 Uiso 1 1 calc R U . . .
C6 C 0.56071(8) 0.56428(19) 0.6478(2) 0.0392(6) Uani 1 1 d . . . . .
C7 C 0.52844(8) 0.6155(2) 0.6686(2) 0.0434(6) Uani 1 1 d . . . . .
C8 C 0.49316(9) 0.5851(3) 0.6340(3) 0.0528(7) Uani 1 1 d . . . . .
H8A H 0.4711 0.6190 0.6469 0.063 Uiso 1 1 calc R U . . .
C9 C 0.48966(10) 0.5072(3) 0.5817(3) 0.0606(9) Uani 1 1 d . . . . .
H9A H 0.4653 0.4868 0.5612 0.073 Uiso 1 1 calc R U . . .
C10 C 0.52138(11) 0.4592(2) 0.5594(3) 0.0552(8) Uani 1 1 d . . . . .
H10A H 0.5188 0.4062 0.5220 0.066 Uiso 1 1 calc R U . . .
C11 C 0.55746(9) 0.48648(19) 0.5904(2) 0.0460(6) Uani 1 1 d . . . . .
C12 C 0.53042(7) 0.7031(2) 0.7232(2) 0.0433(6) Uani 1 1 d . . . . .
H12A H 0.5565 0.7098 0.7530 0.052 Uiso 1 1 calc R U . . .
C13 C 0.52388(10) 0.7769(2) 0.6463(3) 0.0534(7) Uani 1 1 d . . . . .
H13A H 0.5431 0.7745 0.5910 0.080 Uiso 1 1 calc R U . . .
H13B H 0.5258 0.8326 0.6832 0.080 Uiso 1 1 calc R U . . .
H13C H 0.4986 0.7712 0.6153 0.080 Uiso 1 1 calc R U . . .
C14 C 0.50188(11) 0.7114(3) 0.8133(3) 0.0655(9) Uani 1 1 d . . . . .
H14A H 0.4760 0.7072 0.7856 0.098 Uiso 1 1 calc R U . . .
H14B H 0.5052 0.7678 0.8479 0.098 Uiso 1 1 calc R U . . .
H14C H 0.5062 0.6647 0.8640 0.098 Uiso 1 1 calc R U . . .
C15 C 0.59225(11) 0.4327(2) 0.5626(3) 0.0535(7) Uani 1 1 d . . . . .
H15A H 0.6144 0.4732 0.5656 0.064 Uiso 1 1 calc R U . . .
C16 C 0.59984(17) 0.3631(4) 0.6423(4) 0.0875(14) Uani 1 1 d . . . . .
H16A H 0.6012 0.3893 0.7122 0.131 Uiso 1 1 calc R U . . .
H16B H 0.6240 0.3345 0.6263 0.131 Uiso 1 1 calc R U . . .
H16C H 0.5793 0.3202 0.6406 0.131 Uiso 1 1 calc R U . . .
C17 C 0.59143(18) 0.3964(4) 0.4521(4) 0.0926(15) Uani 1 1 d . . . . .
H17A H 0.5747 0.3455 0.4498 0.139 Uiso 1 1 calc R U . . .
H17B H 0.6172 0.3793 0.4313 0.139 Uiso 1 1 calc R U . . .
H17C H 0.5819 0.4409 0.4039 0.139 Uiso 1 1 calc R U . . .
C18 C 0.71894(7) 0.6184(2) 0.6252(2) 0.0388(6) Uani 1 1 d . . . . .
C19 C 0.73123(9) 0.5383(2) 0.5850(3) 0.0507(7) Uani 1 1 d . . . . .
C20 C 0.76766(11) 0.5331(2) 0.5421(3) 0.0606(9) Uani 1 1 d . . . . .
H20A H 0.7766 0.4790 0.5160 0.073 Uiso 1 1 calc R U . . .
C21 C 0.79096(9) 0.6052(3) 0.5370(3) 0.0589(9) Uani 1 1 d . . . . .
H21A H 0.8157 0.6006 0.5081 0.071 Uiso 1 1 calc R U . . .
C22 C 0.77812(8) 0.6828(2) 0.5738(3) 0.0527(7) Uani 1 1 d . . . . .
H22A H 0.7942 0.7323 0.5694 0.063 Uiso 1 1 calc R U . . .
C23 C 0.74200(8) 0.6919(2) 0.6179(2) 0.0427(6) Uani 1 1 d . . . . .
C24 C 0.70640(12) 0.4574(2) 0.5872(5) 0.0763(13) Uani 1 1 d . . . . .
H24A H 0.6799 0.4762 0.6043 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7195(2) 0.3956(3) 0.6738(6) 0.114(2) Uani 1 1 d . . . . .
H25A H 0.7466 0.3832 0.6652 0.171 Uiso 1 1 calc R U . . .
H25B H 0.7051 0.3413 0.6694 0.171 Uiso 1 1 calc R U . . .
H25C H 0.7152 0.4226 0.7422 0.171 Uiso 1 1 calc R U . . .
C26 C 0.70530(19) 0.4122(3) 0.4828(7) 0.1028(19) Uani 1 1 d . . . . .
H26A H 0.6977 0.4536 0.4285 0.154 Uiso 1 1 calc R U . . .
H26B H 0.6870 0.3644 0.4855 0.154 Uiso 1 1 calc R U . . .
H26C H 0.7306 0.3891 0.4665 0.154 Uiso 1 1 calc R U . . .
C27 C 0.72895(9) 0.7802(2) 0.6565(3) 0.0506(7) Uani 1 1 d . . . . .
H27A H 0.7041 0.7718 0.6930 0.061 Uiso 1 1 calc R U . . .
C28 C 0.72226(11) 0.8417(2) 0.5656(3) 0.0623(9) Uani 1 1 d . . . . .
H28A H 0.7463 0.8522 0.5291 0.093 Uiso 1 1 calc R U . . .
H28B H 0.7122 0.8968 0.5920 0.093 Uiso 1 1 calc R U . . .
H28C H 0.7040 0.8157 0.5170 0.093 Uiso 1 1 calc R U . . .
C29 C 0.75661(13) 0.8206(3) 0.7353(4) 0.0757(10) Uani 1 1 d . . . . .
H29A H 0.7617 0.7790 0.7916 0.114 Uiso 1 1 calc R U . . .
H29B H 0.7454 0.8734 0.7649 0.114 Uiso 1 1 calc R U . . .
H29C H 0.7804 0.8353 0.6998 0.114 Uiso 1 1 calc R U . . .
N31 N 0.60440(6) 0.96336(14) 0.56415(17) 0.0334(4) Uani 1 1 d . . . . .
C31 C 0.57309(8) 1.01183(17) 0.5706(2) 0.0388(5) Uani 1 1 d . . . . .
C32 C 0.53908(8) 0.9924(2) 0.5182(3) 0.0448(6) Uani 1 1 d . . . . .
H32A H 0.5172 1.0208 0.5449 0.054 Uiso 1 1 calc R U . . .
N33 N 0.55854(6) 0.88405(15) 0.39269(18) 0.0363(5) Uani 1 1 d . . . . .
C33 C 0.53257(8) 0.9380(2) 0.4333(3) 0.0439(6) Uani 1 1 d . . . . .
C34 C 0.57293(10) 1.0951(2) 0.6340(3) 0.0539(7) Uani 1 1 d . . . . .
H34A H 0.5862 1.0854 0.7005 0.081 Uiso 1 1 calc R U . . .
H34B H 0.5467 1.1126 0.6480 0.081 Uiso 1 1 calc R U . . .
H34C H 0.5859 1.1410 0.5946 0.081 Uiso 1 1 calc R U . . .
C35 C 0.49348(10) 0.9423(3) 0.3840(4) 0.0692(11) Uani 1 1 d . . . . .
H35A H 0.4956 0.9654 0.3128 0.104 Uiso 1 1 calc R U . . .
H35B H 0.4771 0.9804 0.4258 0.104 Uiso 1 1 calc R U . . .
H35C H 0.4824 0.8839 0.3815 0.104 Uiso 1 1 calc R U . . .
C36 C 0.63706(7) 0.99164(18) 0.6234(2) 0.0398(6) Uani 1 1 d . . . . .
C37 C 0.64301(7) 0.9558(2) 0.7238(3) 0.0456(6) Uani 1 1 d . . . . .
C38 C 0.67389(9) 0.9862(3) 0.7820(3) 0.0644(10) Uani 1 1 d . . . . .
H38A H 0.6782 0.9637 0.8503 0.077 Uiso 1 1 calc R U . . .
C39 C 0.69807(11) 1.0477(3) 0.7426(4) 0.0778(13) Uani 1 1 d . . . . .
H39A H 0.7185 1.0685 0.7843 0.093 Uiso 1 1 calc R U . . .
C40 C 0.69307(10) 1.0794(3) 0.6434(5) 0.0720(12) Uani 1 1 d . . . . .
H40A H 0.7106 1.1207 0.6167 0.086 Uiso 1 1 calc R U . . .
C41 C 0.66230(9) 1.0519(2) 0.5795(3) 0.0522(8) Uani 1 1 d . . . . .
C42 C 0.61678(9) 0.8878(2) 0.7693(2) 0.0480(7) Uani 1 1 d . . . . .
H42A H 0.6077 0.8519 0.7091 0.058 Uiso 1 1 calc R U . . .
C43 C 0.63517(13) 0.8250(3) 0.8465(4) 0.0763(12) Uani 1 1 d . . . . .
H43A H 0.6582 0.8002 0.8152 0.114 Uiso 1 1 calc R U . . .
H43B H 0.6173 0.7781 0.8631 0.114 Uiso 1 1 calc R U . . .
H43C H 0.6419 0.8561 0.9108 0.114 Uiso 1 1 calc R U . . .
C44 C 0.58181(11) 0.9268(3) 0.8186(3) 0.0601(8) Uani 1 1 d . . . . .
H44A H 0.5894 0.9699 0.8711 0.090 Uiso 1 1 calc R U . . .
H44B H 0.5669 0.8809 0.8522 0.090 Uiso 1 1 calc R U . . .
H44C H 0.5664 0.9550 0.7644 0.090 Uiso 1 1 calc R U . . .
C45 C 0.65831(11) 1.0827(2) 0.4684(4) 0.0635(9) Uani 1 1 d . . . . .
H45A H 0.6322 1.0677 0.4437 0.076 Uiso 1 1 calc R U . . .
C46 C 0.6634(3) 1.1813(3) 0.4587(7) 0.122(3) Uani 1 1 d . . . . .
H46A H 0.6470 1.2106 0.5096 0.183 Uiso 1 1 calc R U . . .
H46B H 0.6565 1.1998 0.3878 0.183 Uiso 1 1 calc R U . . .
H46C H 0.6900 1.1965 0.4725 0.183 Uiso 1 1 calc R U . . .
C47 C 0.68661(14) 1.0375(4) 0.3976(4) 0.0811(12) Uani 1 1 d . . . . .
H47A H 0.7123 1.0445 0.4262 0.122 Uiso 1 1 calc R U . . .
H47B H 0.6855 1.0631 0.3275 0.122 Uiso 1 1 calc R U . . .
H47C H 0.6804 0.9755 0.3935 0.122 Uiso 1 1 calc R U . . .
C48 C 0.55238(8) 0.8534(2) 0.2875(2) 0.0419(6) Uani 1 1 d . . . . .
C49 C 0.56663(11) 0.9039(2) 0.2050(3) 0.0544(8) Uani 1 1 d . . . . .
C50 C 0.56047(14) 0.8753(3) 0.1032(3) 0.0695(11) Uani 1 1 d . . . . .
H50A H 0.5695 0.9091 0.0462 0.083 Uiso 1 1 calc R U . . .
C51 C 0.54147(15) 0.7988(3) 0.0833(3) 0.0744(11) Uani 1 1 d . . . . .
H51A H 0.5374 0.7805 0.0132 0.089 Uiso 1 1 calc R U . . .
C52 C 0.52846(12) 0.7493(3) 0.1642(3) 0.0622(9) Uani 1 1 d . . . . .
H52A H 0.5156 0.6965 0.1496 0.075 Uiso 1 1 calc R U . . .
C53 C 0.53369(9) 0.7748(2) 0.2679(2) 0.0459(7) Uani 1 1 d . . . . .
C54 C 0.58782(14) 0.9887(3) 0.2241(3) 0.0705(10) Uani 1 1 d . . . . .
H54A H 0.5981 0.9861 0.2970 0.085 Uiso 1 1 calc R U . . .
C55 C 0.5615(2) 1.0661(3) 0.2191(6) 0.1024(18) Uani 1 1 d . . . . .
H55A H 0.5514 1.0719 0.1479 0.154 Uiso 1 1 calc R U . . .
H55B H 0.5755 1.1188 0.2377 0.154 Uiso 1 1 calc R U . . .
H55C H 0.5404 1.0578 0.2683 0.154 Uiso 1 1 calc R U . . .
C56 C 0.62177(17) 1.0016(4) 0.1508(5) 0.0970(17) Uani 1 1 d . . . . .
H56A H 0.6376 0.9493 0.1513 0.146 Uiso 1 1 calc R U . . .
H56B H 0.6368 1.0514 0.1747 0.146 Uiso 1 1 calc R U . . .
H56C H 0.6126 1.0125 0.0796 0.146 Uiso 1 1 calc R U . . .
C57 C 0.52087(10) 0.7162(2) 0.3561(3) 0.0513(7) Uani 1 1 d . . . . .
H57A H 0.5209 0.7508 0.4223 0.062 Uiso 1 1 calc R U . . .
C58 C 0.54823(13) 0.6415(3) 0.3691(3) 0.0713(11) Uani 1 1 d . . . . .
H58A H 0.5485 0.6064 0.3050 0.107 Uiso 1 1 calc R U . . .
H58B H 0.5402 0.6054 0.4282 0.107 Uiso 1 1 calc R U . . .
H58C H 0.5738 0.6642 0.3823 0.107 Uiso 1 1 calc R U . . .
C59 C 0.48071(13) 0.6808(4) 0.3392(4) 0.0822(13) Uani 1 1 d . . . . .
H59A H 0.4637 0.7285 0.3194 0.123 Uiso 1 1 calc R U . . .
H59B H 0.4716 0.6540 0.4041 0.123 Uiso 1 1 calc R U . . .
H59C H 0.4811 0.6372 0.2833 0.123 Uiso 1 1 calc R U . . .
C61 C 0.6575(2) 0.6015(8) 0.3492(5) 0.065(2) Uani 0.616(16) 1 d . U P A 1
H61A H 0.6549 0.5424 0.3289 0.078 Uiso 0.616(16) 1 calc R U P A 1
C61' C 0.6629(3) 0.6419(9) 0.3597(8) 0.045(2) Uiso 0.384(16) 1 d . U P A 2
O61 O 0.64929(7) 0.61556(16) 0.43962(16) 0.0475(5) Uani 1 1 d . . . . .
C62 C 0.65184(17) 0.7698(5) 0.2992(4) 0.0444(15) Uani 0.616(16) 1 d . U P A 1
C62' C 0.6621(4) 0.8039(10) 0.2860(9) 0.054(3) Uiso 0.384(16) 1 d . U P A 2
H62A H 0.6738 0.8504 0.2492 0.065 Uiso 0.384(16) 1 calc R U P A 2
O62 O 0.64172(6) 0.82607(15) 0.35595(17) 0.0472(5) Uani 1 1 d . . . . .
C63 C 0.69000(12) 0.7470(3) 0.1106(3) 0.0612(9) Uani 1 1 d . . . . .
O63 O 0.69825(12) 0.7877(3) 0.0402(3) 0.1001(13) Uani 1 1 d . . . . .
C64 C 0.69898(11) 0.5792(3) 0.1739(3) 0.0634(9) Uani 1 1 d . . . . .
O64 O 0.71187(10) 0.5186(2) 0.1383(4) 0.1019(13) Uani 1 1 d . . . . .
C65 C 0.72260(12) 0.7111(3) 0.2981(3) 0.0595(9) Uani 1 1 d . . . . .
O65 O 0.75038(11) 0.7314(3) 0.3367(3) 0.0857(9) Uani 1 1 d . . . . .
C66 C 0.62967(12) 0.6504(3) 0.1656(3) 0.0681(10) Uani 1 1 d . . . . .
O66 O 0.60241(10) 0.6282(3) 0.1248(4) 0.1000(12) Uani 1 1 d . . . . .
C70 C 0.3823(4) 0.6275(11) 0.6648(13) 0.132(5) Uani 0.535(11) 1 d D U P B 2
H70A H 0.3833 0.5644 0.6555 0.199 Uiso 0.535(11) 1 calc R U P B 2
H70B H 0.3613 0.6424 0.7118 0.199 Uiso 0.535(11) 1 calc R U P B 2
H70C H 0.4062 0.6478 0.6953 0.199 Uiso 0.535(11) 1 calc R U P B 2
C71 C 0.3764(2) 0.6693(5) 0.5636(7) 0.093(3) Uani 0.535(11) 1 d DG . P B 2
C72 C 0.3946(2) 0.7476(5) 0.5426(8) 0.101(5) Uani 0.535(11) 1 d DG U P B 2
H72A H 0.4118 0.7715 0.5921 0.121 Uiso 0.535(11) 1 calc R U P B 2
C73 C 0.3875(3) 0.7909(6) 0.4491(9) 0.144(7) Uani 0.535(11) 1 d G . P B 2
H73A H 0.3999 0.8444 0.4347 0.173 Uiso 0.535(11) 1 calc R U P B 2
C74 C 0.3624(3) 0.7559(8) 0.3766(7) 0.142(6) Uani 0.535(11) 1 d G U P B 2
H74A H 0.3576 0.7856 0.3127 0.170 Uiso 0.535(11) 1 calc R U P B 2
C75 C 0.3443(3) 0.6776(8) 0.3976(7) 0.126(5) Uani 0.535(11) 1 d G U P B 2
H75A H 0.3271 0.6537 0.3480 0.151 Uiso 0.535(11) 1 calc R U P B 2
C76 C 0.3513(2) 0.6343(5) 0.4911(8) 0.115(5) Uani 0.535(11) 1 d DG U P B 2
H76A H 0.3389 0.5808 0.5054 0.138 Uiso 0.535(11) 1 calc R U P B 2
C70' C 0.3771(6) 0.7965(12) 0.3705(15) 0.121(6) Uiso 0.465(11) 1 d D U P B 1
H70D H 0.3614 0.7776 0.3114 0.181 Uiso 0.465(11) 1 calc R U P B 1
H70E H 0.4037 0.8009 0.3480 0.181 Uiso 0.465(11) 1 calc R U P B 1
H70F H 0.3684 0.8534 0.3950 0.181 Uiso 0.465(11) 1 calc R U P B 1
C71' C 0.3741(3) 0.7332(5) 0.4558(6) 0.073(3) Uiso 0.465(11) 1 d DG . P B 1
C72' C 0.3550(3) 0.6549(6) 0.4434(7) 0.111(5) Uiso 0.465(11) 1 d DG U P B 1
H72B H 0.3435 0.6411 0.3783 0.133 Uiso 0.465(11) 1 calc R U P B 1
C73' C 0.3527(4) 0.5967(6) 0.5264(9) 0.129(6) Uiso 0.465(11) 1 d G U P B 1
H73B H 0.3396 0.5432 0.5180 0.155 Uiso 0.465(11) 1 calc R U P B 1
C74' C 0.3696(3) 0.6169(6) 0.6218(7) 0.112(5) Uiso 0.465(11) 1 d G U P B 1
H74B H 0.3680 0.5771 0.6785 0.134 Uiso 0.465(11) 1 calc R U P B 1
C75' C 0.3887(3) 0.6952(7) 0.6341(6) 0.100(4) Uiso 0.465(11) 1 d G . P B 1
H75B H 0.4002 0.7090 0.6993 0.120 Uiso 0.465(11) 1 calc R U P B 1
C76' C 0.3910(3) 0.7534(6) 0.5511(7) 0.115(7) Uiso 0.465(11) 1 d DG U P B 1
H76B H 0.4040 0.8069 0.5596 0.138 Uiso 0.465(11) 1 calc R U P B 1


_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
Cr1 C61' 1.811(10) . ?
Cr1 C62 1.826(5) . ?
Cr1 C65 1.896(4) . ?
Cr1 C66 1.905(5) . ?
Cr1 C63 1.906(4) . ?
Cr1 C64 1.913(4) . ?
Cr1 C61 2.053(8) . ?
Cr1 C62' 2.069(12) . ?
Mg1 O61 2.000(2) . ?
Mg1 N3 2.028(2) . ?
Mg1 N1 2.048(2) . ?
Mg1 Mg2 3.5515(11) . ?
Mg2 O62 2.008(2) . ?
Mg2 N33 2.030(2) . ?
Mg2 N31 2.036(2) . ?
N1 C1 1.326(3) . ?
N1 C6 1.435(3) . ?
C1 C2 1.405(4) . ?
C1 C4 1.513(4) . ?
C2 C3 1.408(4) . ?
C3 N3 1.331(4) . ?
C3 C5 1.509(4) . ?
N3 C18 1.442(3) . ?
C6 C7 1.409(5) . ?
C6 C11 1.409(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.520(5) . ?
C8 C9 1.378(6) . ?
C9 C10 1.369(6) . ?
C10 C11 1.396(5) . ?
C11 C15 1.521(5) . ?
C12 C13 1.518(5) . ?
C12 C14 1.534(5) . ?
C15 C16 1.501(6) . ?
C15 C17 1.518(6) . ?
C18 C23 1.395(4) . ?
C18 C19 1.403(5) . ?
C19 C20 1.397(5) . ?
C19 C24 1.522(5) . ?
C20 C21 1.382(6) . ?
C21 C22 1.361(6) . ?
C22 C23 1.398(4) . ?
C23 C27 1.517(5) . ?
C24 C26 1.505(9) . ?
C24 C25 1.530(9) . ?
C27 C28 1.516(6) . ?
C27 C29 1.533(5) . ?
N31 C31 1.334(3) . ?
N31 C36 1.444(4) . ?
C31 C32 1.404(4) . ?
C31 C34 1.516(4) . ?
C32 C33 1.390(5) . ?
N33 C33 1.340(4) . ?
N33 C48 1.441(4) . ?
C33 C35 1.515(4) . ?
C36 C41 1.402(4) . ?
C36 C37 1.411(5) . ?
C37 C38 1.398(4) . ?
C37 C42 1.512(5) . ?
C38 C39 1.370(7) . ?
C39 C40 1.368(8) . ?
C40 C41 1.421(6) . ?
C41 C45 1.503(7) . ?
C42 C44 1.508(5) . ?
C42 C43 1.525(6) . ?
C45 C47 1.516(6) . ?
C45 C46 1.533(6) . ?
C48 C53 1.400(5) . ?
C48 C49 1.402(5) . ?
C49 C50 1.390(5) . ?
C49 C54 1.523(6) . ?
C50 C51 1.378(6) . ?
C51 C52 1.362(6) . ?
C52 C53 1.394(5) . ?
C53 C57 1.512(5) . ?
C54 C55 1.511(7) . ?
C54 C56 1.532(8) . ?
C57 C58 1.509(6) . ?
C57 C59 1.531(5) . ?
C61 O61 1.211(8) . ?
C61' O61 1.199(10) . ?
C62 O62 1.184(6) . ?
C62' O62 1.196(12) . ?
C63 O63 1.133(5) . ?
C64 O64 1.132(5) . ?
C65 O65 1.140(6) . ?
C66 O66 1.144(6) . ?
C70 C71 1.459(16) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C70' C71' 1.466(17) . ?
C71' C72' 1.3900 . ?
C71' C76' 1.3900 . ?
C72' C73' 1.3900 . ?
C73' C74' 1.3900 . ?
C74' C75' 1.3900 . ?
C75' C76' 1.3900 . ?

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
C61' Cr1 C65 84.1(4) . . ?
C62 Cr1 C65 90.8(2) . . ?
C61' Cr1 C66 95.3(4) . . ?
C62 Cr1 C66 89.5(2) . . ?
C65 Cr1 C66 179.2(2) . . ?
C61' Cr1 C63 167.7(4) . . ?
C62 Cr1 C63 96.4(3) . . ?
C65 Cr1 C63 91.05(17) . . ?
C66 Cr1 C63 89.66(18) . . ?
C61' Cr1 C64 100.3(4) . . ?
C62 Cr1 C64 172.5(3) . . ?
C65 Cr1 C64 90.59(16) . . ?
C66 Cr1 C64 89.05(18) . . ?
C63 Cr1 C64 91.02(19) . . ?
C62 Cr1 C61 87.0(3) . . ?
C65 Cr1 C61 95.2(3) . . ?
C66 Cr1 C61 84.0(3) . . ?
C63 Cr1 C61 172.8(3) . . ?
C64 Cr1 C61 85.5(3) . . ?
C61' Cr1 C62' 86.5(5) . . ?
C65 Cr1 C62' 80.7(4) . . ?
C66 Cr1 C62' 99.8(4) . . ?
C63 Cr1 C62' 81.6(5) . . ?
C64 Cr1 C62' 168.4(5) . . ?
O61 Mg1 N3 103.51(10) . . ?
O61 Mg1 N1 126.52(10) . . ?
N3 Mg1 N1 94.70(10) . . ?
O61 Mg1 Mg2 87.47(7) . . ?
N3 Mg1 Mg2 129.80(7) . . ?
N1 Mg1 Mg2 117.73(7) . . ?
O62 Mg2 N33 100.22(10) . . ?
O62 Mg2 N31 128.49(10) . . ?
N33 Mg2 N31 94.38(9) . . ?
O62 Mg2 Mg1 86.14(7) . . ?
N33 Mg2 Mg1 129.51(7) . . ?
N31 Mg2 Mg1 120.41(7) . . ?
C1 N1 C6 118.1(2) . . ?
C1 N1 Mg1 120.19(19) . . ?
C6 N1 Mg1 121.69(17) . . ?
N1 C1 C2 124.4(2) . . ?
N1 C1 C4 120.9(3) . . ?
C2 C1 C4 114.6(2) . . ?
C1 C2 C3 130.2(2) . . ?
N3 C3 C2 123.8(3) . . ?
N3 C3 C5 120.6(3) . . ?
C2 C3 C5 115.6(3) . . ?
C3 N3 C18 117.1(2) . . ?
C3 N3 Mg1 120.66(19) . . ?
C18 N3 Mg1 122.19(18) . . ?
C7 C6 C11 120.6(3) . . ?
C7 C6 N1 120.9(3) . . ?
C11 C6 N1 118.5(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C12 118.8(3) . . ?
C6 C7 C12 123.1(2) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 121.4(3) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C15 120.2(3) . . ?
C6 C11 C15 121.3(3) . . ?
C13 C12 C7 111.1(3) . . ?
C13 C12 C14 108.9(3) . . ?
C7 C12 C14 112.9(3) . . ?
C16 C15 C17 111.8(4) . . ?
C16 C15 C11 111.9(3) . . ?
C17 C15 C11 113.7(4) . . ?
C23 C18 C19 120.5(3) . . ?
C23 C18 N3 121.1(3) . . ?
C19 C18 N3 118.3(3) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C24 119.2(3) . . ?
C18 C19 C24 122.3(3) . . ?
C21 C20 C19 121.2(3) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 C23 122.0(3) . . ?
C18 C23 C22 118.4(3) . . ?
C18 C23 C27 121.9(2) . . ?
C22 C23 C27 119.7(3) . . ?
C26 C24 C19 112.2(4) . . ?
C26 C24 C25 111.1(4) . . ?
C19 C24 C25 110.4(5) . . ?
C28 C27 C23 111.0(3) . . ?
C28 C27 C29 110.4(3) . . ?
C23 C27 C29 112.6(3) . . ?
C31 N31 C36 117.2(2) . . ?
C31 N31 Mg2 121.50(18) . . ?
C36 N31 Mg2 121.26(16) . . ?
N31 C31 C32 123.8(3) . . ?
N31 C31 C34 120.6(3) . . ?
C32 C31 C34 115.6(3) . . ?
C33 C32 C31 129.9(3) . . ?
C33 N33 C48 117.5(2) . . ?
C33 N33 Mg2 120.43(19) . . ?
C48 N33 Mg2 121.96(18) . . ?
N33 C33 C32 124.3(2) . . ?
N33 C33 C35 119.1(3) . . ?
C32 C33 C35 116.6(3) . . ?
C41 C36 C37 121.9(3) . . ?
C41 C36 N31 119.6(3) . . ?
C37 C36 N31 118.5(2) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C42 120.2(3) . . ?
C36 C37 C42 122.0(3) . . ?
C39 C38 C37 121.3(4) . . ?
C40 C39 C38 120.4(3) . . ?
C39 C40 C41 121.6(4) . . ?
C36 C41 C40 116.8(4) . . ?
C36 C41 C45 121.8(3) . . ?
C40 C41 C45 121.3(3) . . ?
C44 C42 C37 112.6(3) . . ?
C44 C42 C43 109.3(3) . . ?
C37 C42 C43 115.3(3) . . ?
C41 C45 C47 110.9(4) . . ?
C41 C45 C46 112.2(5) . . ?
C47 C45 C46 109.2(4) . . ?
C53 C48 C49 120.9(3) . . ?
C53 C48 N33 121.4(3) . . ?
C49 C48 N33 117.7(3) . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C54 119.8(3) . . ?
C48 C49 C54 122.0(3) . . ?
C51 C50 C49 121.2(4) . . ?
C52 C51 C50 120.1(3) . . ?
C51 C52 C53 121.3(4) . . ?
C52 C53 C48 118.4(3) . . ?
C52 C53 C57 120.1(3) . . ?
C48 C53 C57 121.5(3) . . ?
C55 C54 C49 111.6(4) . . ?
C55 C54 C56 110.5(4) . . ?
C49 C54 C56 113.3(4) . . ?
C58 C57 C53 110.2(3) . . ?
C58 C57 C59 109.5(4) . . ?
C53 C57 C59 112.5(3) . . ?
O61 C61 Cr1 132.0(9) . . ?
O61 C61' Cr1 171.3(8) . . ?
C61' O61 Mg1 142.3(7) . . ?
C61 O61 Mg1 173.6(6) . . ?
O62 C62 Cr1 167.4(5) . . ?
O62 C62' Cr1 131.0(13) . . ?
C62 O62 Mg2 143.7(4) . . ?
C62' O62 Mg2 175.8(9) . . ?
O63 C63 Cr1 178.3(4) . . ?
O64 C64 Cr1 178.6(4) . . ?
O65 C65 Cr1 177.9(4) . . ?
O66 C66 Cr1 177.0(4) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C70 119.2(7) . . ?
C76 C71 C70 120.7(7) . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C72' C71' C76' 120.0 . . ?
C72' C71' C70' 121.8(7) . . ?
C76' C71' C70' 118.2(7) . . ?
C73' C72' C71' 120.0 . . ?
C72' C73' C74' 120.0 . . ?
C73' C74' C75' 120.0 . . ?
C76' C75' C74' 120.0 . . ?
C75' C76' C71' 120.0 . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.036


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2116003'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H84 Mg2 N4 O6 W, C7 H8'
_chemical_formula_sum            'C71 H92 Mg2 N4 O6 W'
_chemical_formula_weight         1329.95

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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   35.3464(8)
_cell_length_b                   15.4039(3)
_cell_length_c                   12.8690(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7006.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5258
_cell_measurement_theta_min      4.2490
_cell_measurement_theta_max      72.8280

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    3.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.726
_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     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            14631
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.250
_diffrn_reflns_theta_max         73.525
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.654
_diffrn_reflns_point_group_measured_fraction_full 0.682
_reflns_number_total             9229
_reflns_number_gt                7525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.299
_reflns_Friedel_fraction_max     0.316
_reflns_Friedel_fraction_full    0.344

_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, 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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+1.4661P] 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_abs_structure_details 
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   -0.042(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9229
_refine_ls_number_parameters     809
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.018
_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
W1 W 0.32294(2) 0.31724(2) 0.76956(4) 0.04936(11) Uani 1 1 d . . . . .
Mg1 Mg 0.36557(6) 0.35164(15) 0.41435(19) 0.0382(5) Uani 1 1 d . . . . .
Mg2 Mg 0.39404(6) 0.14593(15) 0.5221(2) 0.0386(5) Uani 1 1 d . . . . .
N1 N 0.40263(19) 0.4121(5) 0.3165(6) 0.0402(15) Uani 1 1 d . . . . .
C1 C 0.3932(2) 0.4274(6) 0.2178(7) 0.0403(18) Uani 1 1 d . . . . .
C2 C 0.3566(2) 0.4147(5) 0.1777(6) 0.0449(17) Uani 1 1 d . . . . .
H2A H 0.355006 0.416466 0.103992 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3218(2) 0.3997(6) 0.2287(7) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.3193(2) 0.3813(5) 0.3303(6) 0.0406(17) Uani 1 1 d . . . . .
C4 C 0.4217(3) 0.4651(7) 0.1420(7) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.434324 0.417745 0.104756 0.090 Uiso 1 1 calc R U . . .
H4B H 0.440543 0.499087 0.180205 0.090 Uiso 1 1 calc R U . . .
H4C H 0.408616 0.502612 0.092135 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2871(3) 0.4048(9) 0.1612(9) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.274233 0.348387 0.160878 0.099 Uiso 1 1 calc R U . . .
H5B H 0.294477 0.420123 0.090167 0.099 Uiso 1 1 calc R U . . .
H5C H 0.269899 0.449165 0.188650 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4398(2) 0.4390(5) 0.3506(6) 0.0405(15) Uani 1 1 d . . . . .
C7 C 0.4713(2) 0.3857(5) 0.3283(6) 0.0460(17) Uani 1 1 d . . . . .
C8 C 0.5067(2) 0.4157(6) 0.3623(7) 0.0534(19) Uani 1 1 d . . . . .
H8A H 0.528608 0.381635 0.348848 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5106(3) 0.4936(6) 0.4148(8) 0.063(2) Uani 1 1 d . . . . .
H9A H 0.534979 0.513314 0.434931 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4797(3) 0.5418(6) 0.4376(7) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.482744 0.594389 0.475265 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4431(2) 0.5160(5) 0.4069(6) 0.0493(18) Uani 1 1 d . . . . .
C12 C 0.46887(18) 0.2985(4) 0.2753(11) 0.0473(15) Uani 1 1 d . . . . .
H12A H 0.442721 0.292471 0.246465 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4752(2) 0.2255(6) 0.3490(8) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.454318 0.223325 0.399112 0.084 Uiso 1 1 calc R U . . .
H13B H 0.499081 0.234434 0.386015 0.084 Uiso 1 1 calc R U . . .
H13C H 0.476252 0.170743 0.310379 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4970(3) 0.2909(8) 0.1836(9) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.522810 0.299998 0.208992 0.106 Uiso 1 1 calc R U . . .
H14B H 0.490954 0.334940 0.131149 0.106 Uiso 1 1 calc R U . . .
H14C H 0.494965 0.233012 0.152545 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4090(3) 0.5712(6) 0.4346(8) 0.058(2) Uani 1 1 d . . . . .
H15A H 0.386606 0.531696 0.431286 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4021(5) 0.6410(9) 0.3558(11) 0.101(5) Uani 1 1 d . . . . .
H16A H 0.397776 0.614633 0.287572 0.152 Uiso 1 1 calc R U . . .
H16B H 0.424172 0.679401 0.352364 0.152 Uiso 1 1 calc R U . . .
H16C H 0.379772 0.674804 0.376069 0.152 Uiso 1 1 calc R U . . .
C17 C 0.4103(4) 0.6066(9) 0.5455(9) 0.088(4) Uani 1 1 d . . . . .
H17A H 0.427127 0.657008 0.548250 0.133 Uiso 1 1 calc R U . . .
H17B H 0.419702 0.561432 0.592530 0.133 Uiso 1 1 calc R U . . .
H17C H 0.384751 0.623911 0.566916 0.133 Uiso 1 1 calc R U . . .
C18 C 0.2820(2) 0.3864(6) 0.3756(7) 0.0430(19) Uani 1 1 d . . . . .
C19 C 0.2698(3) 0.4669(6) 0.4168(8) 0.058(2) Uani 1 1 d . . . . .
C20 C 0.2339(3) 0.4718(6) 0.4593(8) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.225378 0.525706 0.486515 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2099(2) 0.4010(6) 0.4635(8) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.185347 0.406339 0.492566 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2225(2) 0.3213(6) 0.4243(8) 0.057(2) Uani 1 1 d . . . . .
H22A H 0.206274 0.272210 0.427081 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2584(2) 0.3131(5) 0.3813(7) 0.0471(17) Uani 1 1 d . . . . .
C24 C 0.2951(3) 0.5457(6) 0.4170(11) 0.077(3) Uani 1 1 d . . . . .
H24A H 0.321505 0.525734 0.402124 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2837(5) 0.6089(7) 0.3312(12) 0.106(5) Uani 1 1 d . . . . .
H25A H 0.256304 0.618189 0.333551 0.159 Uiso 1 1 calc R U . . .
H25B H 0.290740 0.584609 0.263532 0.159 Uiso 1 1 calc R U . . .
H25C H 0.296767 0.664319 0.341551 0.159 Uiso 1 1 calc R U . . .
C26 C 0.2957(4) 0.5924(7) 0.5188(14) 0.102(5) Uani 1 1 d . . . . .
H26A H 0.307540 0.555477 0.571590 0.153 Uiso 1 1 calc R U . . .
H26B H 0.269681 0.605937 0.539922 0.153 Uiso 1 1 calc R U . . .
H26C H 0.310108 0.646380 0.511796 0.153 Uiso 1 1 calc R U . . .
C27 C 0.2714(2) 0.2256(6) 0.3425(8) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.295774 0.234349 0.304280 0.067 Uiso 1 1 calc R U . . .
C28 C 0.2792(3) 0.1655(6) 0.4324(9) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.255751 0.155399 0.471138 0.098 Uiso 1 1 calc R U . . .
H28B H 0.298065 0.191852 0.478432 0.098 Uiso 1 1 calc R U . . .
H28C H 0.288883 0.110034 0.406064 0.098 Uiso 1 1 calc R U . . .
C29 C 0.2429(3) 0.1847(7) 0.2659(16) 0.082(3) Uani 1 1 d . . . . .
H29A H 0.237913 0.225486 0.209053 0.123 Uiso 1 1 calc R U . . .
H29B H 0.219233 0.171949 0.302462 0.123 Uiso 1 1 calc R U . . .
H29C H 0.253468 0.130879 0.237608 0.123 Uiso 1 1 calc R U . . .
N31 N 0.39568(15) 0.0389(4) 0.4299(5) 0.0372(12) Uani 1 1 d . . . . .
C31 C 0.42715(19) -0.0095(5) 0.4215(6) 0.0422(16) Uani 1 1 d . . . . .
C32 C 0.4610(2) 0.0093(5) 0.4738(7) 0.0508(19) Uani 1 1 d . . . . .
H32A H 0.482636 -0.019291 0.446772 0.061 Uiso 1 1 calc R U . . .
N33 N 0.44196(17) 0.1166(4) 0.6013(6) 0.0434(14) Uani 1 1 d . . . . .
C33 C 0.4680(2) 0.0627(6) 0.5583(7) 0.0522(19) Uani 1 1 d . . . . .
C34 C 0.4273(3) -0.0909(6) 0.3559(9) 0.063(2) Uani 1 1 d . . . . .
H34A H 0.410995 -0.082550 0.295254 0.094 Uiso 1 1 calc R U . . .
H34B H 0.417938 -0.139802 0.397256 0.094 Uiso 1 1 calc R U . . .
H34C H 0.453212 -0.103147 0.332816 0.094 Uiso 1 1 calc R U . . .
C35 C 0.5069(3) 0.0569(8) 0.6074(10) 0.079(3) Uani 1 1 d . . . . .
H35A H 0.504470 0.037715 0.679733 0.119 Uiso 1 1 calc R U . . .
H35B H 0.519093 0.114035 0.605531 0.119 Uiso 1 1 calc R U . . .
H35C H 0.522409 0.015066 0.568820 0.119 Uiso 1 1 calc R U . . .
C36 C 0.36306(19) 0.0114(5) 0.3721(7) 0.0478(18) Uani 1 1 d . . . . .
C37 C 0.35717(17) 0.0471(5) 0.2720(10) 0.0501(15) Uani 1 1 d . . . . .
C38 C 0.3260(3) 0.0202(8) 0.2131(9) 0.070(3) Uani 1 1 d . . . . .
H38A H 0.321842 0.044235 0.146070 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3013(3) -0.0412(7) 0.2524(11) 0.075(4) Uani 1 1 d . . . . .
H39A H 0.280901 -0.061425 0.210984 0.090 Uiso 1 1 calc R U . . .
C40 C 0.3064(3) -0.0738(7) 0.3531(11) 0.074(3) Uani 1 1 d . . . . .
H40A H 0.288726 -0.114355 0.380129 0.089 Uiso 1 1 calc R U . . .
C41 C 0.3374(2) -0.0476(5) 0.4155(8) 0.054(2) Uani 1 1 d . . . . .
C42 C 0.3838(2) 0.1132(6) 0.2251(7) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.394515 0.144898 0.286104 0.069 Uiso 1 1 calc R U . . .
C43 C 0.3654(4) 0.1823(8) 0.1607(15) 0.100(5) Uani 1 1 d . . . . .
H43A H 0.350879 0.221080 0.205916 0.150 Uiso 1 1 calc R U . . .
H43B H 0.348445 0.155284 0.109910 0.150 Uiso 1 1 calc R U . . .
H43C H 0.384929 0.215634 0.124213 0.150 Uiso 1 1 calc R U . . .
C44 C 0.4169(4) 0.0752(8) 0.1728(11) 0.090(4) Uani 1 1 d . . . . .
H44A H 0.408479 0.036658 0.116874 0.134 Uiso 1 1 calc R U . . .
H44B H 0.431860 0.042020 0.223170 0.134 Uiso 1 1 calc R U . . .
H44C H 0.432544 0.121794 0.143528 0.134 Uiso 1 1 calc R U . . .
C45 C 0.3414(3) -0.0799(6) 0.5257(10) 0.070(3) Uani 1 1 d . . . . .
H45A H 0.366817 -0.060953 0.551443 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3399(8) -0.1797(9) 0.5335(17) 0.144(8) Uani 1 1 d . . . . .
H46A H 0.346783 -0.205258 0.466381 0.215 Uiso 1 1 calc R U . . .
H46B H 0.314210 -0.197885 0.552299 0.215 Uiso 1 1 calc R U . . .
H46C H 0.357694 -0.199530 0.586877 0.215 Uiso 1 1 calc R U . . .
C47 C 0.3124(4) -0.0408(10) 0.5952(11) 0.091(4) Uani 1 1 d . . . . .
H47A H 0.287217 -0.050049 0.565444 0.136 Uiso 1 1 calc R U . . .
H47B H 0.317173 0.021587 0.602085 0.136 Uiso 1 1 calc R U . . .
H47C H 0.313776 -0.068289 0.663762 0.136 Uiso 1 1 calc R U . . .
C48 C 0.4483(2) 0.1446(5) 0.7046(7) 0.0467(18) Uani 1 1 d . . . . .
C49 C 0.4352(3) 0.0937(6) 0.7852(10) 0.065(3) Uani 1 1 d . . . . .
C50 C 0.4421(4) 0.1211(8) 0.8886(9) 0.081(4) Uani 1 1 d . . . . .
H50A H 0.433610 0.086158 0.944755 0.097 Uiso 1 1 calc R U . . .
C51 C 0.4606(4) 0.1963(7) 0.9087(8) 0.075(3) Uani 1 1 d . . . . .
H51A H 0.465365 0.213469 0.978354 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4724(3) 0.2473(7) 0.8281(9) 0.061(3) Uani 1 1 d . . . . .
H52A H 0.485013 0.300393 0.842879 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4666(3) 0.2240(7) 0.7261(8) 0.053(2) Uani 1 1 d . . . . .
C54 C 0.4141(3) 0.0084(6) 0.7680(13) 0.084(3) Uani 1 1 d . . . . .
H54A H 0.403823 0.010170 0.695612 0.101 Uiso 1 1 calc R U . . .
C55 C 0.4390(4) -0.0698(6) 0.7747(19) 0.112(4) Uani 1 1 d . . . . .
H55A H 0.458429 -0.060368 0.827827 0.168 Uiso 1 1 calc R U . . .
H55B H 0.451136 -0.079823 0.707325 0.168 Uiso 1 1 calc R U . . .
H55C H 0.423720 -0.120573 0.793434 0.168 Uiso 1 1 calc R U . . .
C56 C 0.3807(5) -0.0053(10) 0.8397(13) 0.111(5) Uani 1 1 d . . . . .
H56A H 0.363089 0.043458 0.832767 0.167 Uiso 1 1 calc R U . . .
H56B H 0.389661 -0.008774 0.911692 0.167 Uiso 1 1 calc R U . . .
H56C H 0.367819 -0.059411 0.821183 0.167 Uiso 1 1 calc R U . . .
C57 C 0.4787(2) 0.2842(6) 0.6390(7) 0.054(2) Uani 1 1 d . . . . .
H57A H 0.477760 0.250166 0.572814 0.065 Uiso 1 1 calc R U . . .
C58 C 0.4505(4) 0.3578(9) 0.6293(10) 0.086(4) Uani 1 1 d . . . . .
H58A H 0.449049 0.389346 0.695312 0.129 Uiso 1 1 calc R U . . .
H58B H 0.425513 0.334245 0.612033 0.129 Uiso 1 1 calc R U . . .
H58C H 0.458652 0.397580 0.574186 0.129 Uiso 1 1 calc R U . . .
C59 C 0.5191(4) 0.3176(8) 0.6519(11) 0.087(4) Uani 1 1 d . . . . .
H59A H 0.536903 0.268993 0.646305 0.131 Uiso 1 1 calc R U . . .
H59B H 0.521823 0.345062 0.720184 0.131 Uiso 1 1 calc R U . . .
H59C H 0.524627 0.360269 0.597409 0.131 Uiso 1 1 calc R U . . .
C61 C 0.3430(5) 0.4071(17) 0.6497(14) 0.060(4) Uani 0.55(2) 1 d . U P A 1
H61A H 0.345352 0.465940 0.671090 0.072 Uiso 0.55(2) 1 calc R U P A 1
C61' C 0.3388(6) 0.3614(16) 0.6332(18) 0.051(4) Uiso 0.45(2) 1 d . U P A 2
O61 O 0.35192(17) 0.3923(4) 0.5569(4) 0.0509(13) Uani 1 1 d . . . . .
C62 C 0.3473(4) 0.2239(11) 0.6960(13) 0.047(3) Uani 0.55(2) 1 d . U P A 1
C62' C 0.3366(6) 0.1860(16) 0.7136(17) 0.052(4) Uiso 0.45(2) 1 d . U P A 2
H62A H 0.324732 0.139327 0.749167 0.062 Uiso 0.45(2) 1 calc R U P A 2
O62 O 0.35822(15) 0.1656(4) 0.6399(5) 0.0501(13) Uani 1 1 d . . . . .
C63 C 0.3076(3) 0.2480(7) 0.8986(8) 0.067(2) Uani 1 1 d . . . . .
O63 O 0.2997(3) 0.2091(7) 0.9707(7) 0.111(4) Uani 1 1 d . . . . .
C64 C 0.2998(3) 0.4270(7) 0.8324(9) 0.070(3) Uani 1 1 d . . . . .
O64 O 0.2869(3) 0.4880(6) 0.8691(10) 0.108(3) Uani 1 1 d . . . . .
C65 C 0.2725(3) 0.2870(6) 0.7004(8) 0.064(2) Uani 1 1 d . . . . .
O65 O 0.2443(2) 0.2696(6) 0.6625(7) 0.084(2) Uani 1 1 d . . . . .
C66 C 0.3731(4) 0.3458(7) 0.8435(8) 0.073(3) Uani 1 1 d . . . . .
O66 O 0.4003(2) 0.3656(7) 0.8839(8) 0.095(3) Uani 1 1 d . . . . .
C70 C 0.6195(10) 0.371(2) 0.327(3) 0.117(9) Uani 0.511(4) 1 d D U P B 2
H70A H 0.634450 0.424371 0.326694 0.176 Uiso 0.511(4) 1 calc R U P B 2
H70B H 0.628504 0.332248 0.271572 0.176 Uiso 0.511(4) 1 calc R U P B 2
H70C H 0.592811 0.384705 0.315282 0.176 Uiso 0.511(4) 1 calc R U P B 2
C71 C 0.6242(6) 0.3228(13) 0.4379(16) 0.103(8) Uani 0.511(4) 1 d DG U P B 2
C72 C 0.6056(6) 0.2450(13) 0.4573(18) 0.106(7) Uani 0.511(4) 1 d DG U P B 2
H72A H 0.588849 0.221485 0.406872 0.127 Uiso 0.511(4) 1 calc R U P B 2
C73 C 0.6115(7) 0.2015(13) 0.551(2) 0.123(10) Uani 0.511(4) 1 d G U P B 2
H73A H 0.598794 0.148288 0.563845 0.148 Uiso 0.511(4) 1 calc R U P B 2
C74 C 0.6360(7) 0.2359(16) 0.6244(16) 0.116(9) Uani 0.511(4) 1 d G U P B 2
H74A H 0.640015 0.206162 0.688125 0.140 Uiso 0.511(4) 1 calc R U P B 2
C75 C 0.6546(7) 0.3137(17) 0.6050(17) 0.121(9) Uani 0.511(4) 1 d G U P B 2
H75A H 0.671292 0.337233 0.655432 0.146 Uiso 0.511(4) 1 calc R U P B 2
C76 C 0.6487(7) 0.3572(14) 0.5117(19) 0.117(8) Uani 0.511(4) 1 d DG U P B 2
H76A H 0.661348 0.410431 0.498459 0.141 Uiso 0.511(4) 1 calc R U P B 2
C70' C 0.6220(14) 0.195(2) 0.627(3) 0.103(10) Uiso 0.356(4) 1 d D U P C 1
H70D H 0.608248 0.143612 0.601150 0.155 Uiso 0.356(4) 1 calc R U P C 1
H70E H 0.647483 0.177104 0.648529 0.155 Uiso 0.356(4) 1 calc R U P C 1
H70F H 0.608478 0.219584 0.685970 0.155 Uiso 0.356(4) 1 calc R U P C 1
C71' C 0.6251(8) 0.2659(15) 0.5350(18) 0.074(7) Uiso 0.356(4) 1 d DG U P C 1
C72' C 0.6435(10) 0.3444(17) 0.552(2) 0.118(9) Uiso 0.356(4) 1 d DG U P C 1
H72B H 0.654093 0.356708 0.618379 0.142 Uiso 0.356(4) 1 calc R U P C 1
C73' C 0.6465(11) 0.4047(16) 0.472(3) 0.124(12) Uiso 0.356(4) 1 d G U P C 1
H73B H 0.659064 0.458364 0.483953 0.149 Uiso 0.356(4) 1 calc R U P C 1
C74' C 0.6310(10) 0.3867(18) 0.375(2) 0.120(11) Uiso 0.356(4) 1 d G U P C 1
H74B H 0.633055 0.427941 0.320755 0.144 Uiso 0.356(4) 1 calc R U P C 1
C75' C 0.6126(10) 0.308(2) 0.3582(18) 0.104(10) Uiso 0.356(4) 1 d G U P C 1
H75B H 0.602074 0.295863 0.291983 0.124 Uiso 0.356(4) 1 calc R U P C 1
C76' C 0.6097(9) 0.2478(16) 0.438(2) 0.111(9) Uiso 0.356(4) 1 d DG U P C 1
H76B H 0.597102 0.194206 0.426408 0.133 Uiso 0.356(4) 1 calc R U P C 1
C70" C 0.618(3) 0.411(7) 0.294(7) 0.115(15) Uiso 0.133(4) 1 d D U P D 3
H70G H 0.637371 0.456967 0.293765 0.172 Uiso 0.133(4) 1 calc R U P D 3
H70H H 0.621178 0.375298 0.231077 0.172 Uiso 0.133(4) 1 calc R U P D 3
H70I H 0.593019 0.436152 0.295704 0.172 Uiso 0.133(4) 1 calc R U P D 3
C71" C 0.624(3) 0.350(6) 0.395(6) 0.108(10) Uiso 0.133(4) 1 d DG U P D 3
C72" C 0.601(2) 0.280(5) 0.412(6) 0.110(12) Uiso 0.133(4) 1 d DG U P D 3
H72C H 0.582952 0.262779 0.360255 0.132 Uiso 0.133(4) 1 calc R U P D 3
C73" C 0.603(3) 0.234(5) 0.505(7) 0.114(11) Uiso 0.133(4) 1 d G U P D 3
H73C H 0.586376 0.185591 0.516581 0.137 Uiso 0.133(4) 1 calc R U P D 3
C74" C 0.628(3) 0.258(6) 0.581(7) 0.107(13) Uiso 0.133(4) 1 d G U P D 3
H74C H 0.629836 0.227028 0.644465 0.128 Uiso 0.133(4) 1 calc R U P D 3
C75" C 0.652(3) 0.329(7) 0.564(7) 0.117(11) Uiso 0.133(4) 1 d G U P D 3
H75C H 0.669872 0.345654 0.616023 0.140 Uiso 0.133(4) 1 calc R U P D 3
C76" C 0.650(3) 0.375(6) 0.471(8) 0.116(13) Uiso 0.133(4) 1 d DG U P D 3
H76C H 0.666449 0.422843 0.459697 0.140 Uiso 0.133(4) 1 calc R U P D 3


_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
W1 C62 1.924(17) . ?
W1 C61' 1.96(2) . ?
W1 C64 2.046(11) . ?
W1 C65 2.046(12) . ?
W1 C63 2.047(10) . ?
W1 C66 2.062(14) . ?
W1 C61 2.19(2) . ?
W1 C62' 2.20(2) . ?
Mg1 O61 1.998(6) . ?
Mg1 N3 2.012(7) . ?
Mg1 N1 2.042(7) . ?
Mg1 Mg2 3.602(3) . ?
Mg2 O62 1.998(6) . ?
Mg2 N33 2.027(7) . ?
Mg2 N31 2.032(6) . ?
N1 C1 1.334(9) . ?
N1 C6 1.444(10) . ?
C1 C2 1.407(11) . ?
C1 C4 1.518(11) . ?
C2 C3 1.414(12) . ?
C3 N3 1.340(10) . ?
C3 C5 1.505(13) . ?
N3 C18 1.446(11) . ?
C6 C11 1.395(11) . ?
C6 C7 1.415(11) . ?
C7 C8 1.404(11) . ?
C7 C12 1.509(12) . ?
C8 C9 1.385(13) . ?
C9 C10 1.352(14) . ?
C10 C11 1.410(12) . ?
C11 C15 1.517(13) . ?
C12 C13 1.488(14) . ?
C12 C14 1.547(15) . ?
C15 C16 1.498(15) . ?
C15 C17 1.529(14) . ?
C18 C23 1.404(12) . ?
C18 C19 1.415(13) . ?
C19 C20 1.387(13) . ?
C19 C24 1.507(14) . ?
C20 C21 1.381(14) . ?
C21 C22 1.399(13) . ?
C22 C23 1.392(12) . ?
C23 C27 1.509(12) . ?
C24 C26 1.50(2) . ?
C24 C25 1.525(18) . ?
C27 C28 1.507(15) . ?
C27 C29 1.544(15) . ?
N31 C31 1.344(9) . ?
N31 C36 1.436(10) . ?
C31 C32 1.402(11) . ?
C31 C34 1.511(11) . ?
C32 C33 1.386(13) . ?
N33 C33 1.359(10) . ?
N33 C48 1.415(11) . ?
C33 C35 1.516(12) . ?
C36 C41 1.401(11) . ?
C36 C37 1.416(16) . ?
C37 C38 1.399(12) . ?
C37 C42 1.512(13) . ?
C38 C39 1.383(15) . ?
C39 C40 1.402(19) . ?
C40 C41 1.415(15) . ?
C41 C45 1.509(16) . ?
C42 C44 1.472(13) . ?
C42 C43 1.497(15) . ?
C45 C47 1.488(15) . ?
C45 C46 1.542(16) . ?
C48 C49 1.379(14) . ?
C48 C53 1.411(13) . ?
C49 C50 1.417(17) . ?
C49 C54 1.527(13) . ?
C50 C51 1.356(16) . ?
C51 C52 1.366(15) . ?
C52 C53 1.376(12) . ?
C53 C57 1.516(13) . ?
C54 C55 1.495(16) . ?
C54 C56 1.51(2) . ?
C57 C58 1.516(15) . ?
C57 C59 1.529(14) . ?
C61 O61 1.256(19) . ?
C61' O61 1.19(2) . ?
C62 O62 1.217(18) . ?
C62' O62 1.26(2) . ?
C63 O63 1.139(13) . ?
C64 O64 1.146(13) . ?
C65 O65 1.143(13) . ?
C66 O66 1.133(15) . ?
C70 C71 1.62(3) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C70' C71' 1.62(3) . ?
C71' C72' 1.3900 . ?
C71' C76' 1.3900 . ?
C72' C73' 1.3900 . ?
C73' C74' 1.3900 . ?
C74' C75' 1.3900 . ?
C75' C76' 1.3900 . ?
C70" C71" 1.62(3) . ?
C71" C72" 1.3900 . ?
C71" C76" 1.3900 . ?
C72" C73" 1.3900 . ?
C73" C74" 1.3900 . ?
C74" C75" 1.3900 . ?
C75" C76" 1.3900 . ?

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 W1 C64 172.3(6) . . ?
C61' W1 C64 100.4(8) . . ?
C62 W1 C65 90.3(5) . . ?
C61' W1 C65 86.5(7) . . ?
C64 W1 C65 90.7(4) . . ?
C62 W1 C63 97.4(6) . . ?
C61' W1 C63 168.9(8) . . ?
C64 W1 C63 90.2(5) . . ?
C65 W1 C63 90.2(4) . . ?
C62 W1 C66 90.1(5) . . ?
C61' W1 C66 95.3(7) . . ?
C64 W1 C66 89.2(4) . . ?
C65 W1 C66 178.2(4) . . ?
C63 W1 C66 88.0(4) . . ?
C62 W1 C61 88.9(7) . . ?
C64 W1 C61 83.4(7) . . ?
C65 W1 C61 96.9(6) . . ?
C63 W1 C61 170.5(6) . . ?
C66 W1 C61 84.9(6) . . ?
C61' W1 C62' 87.9(9) . . ?
C64 W1 C62' 167.7(8) . . ?
C65 W1 C62' 80.7(6) . . ?
C63 W1 C62' 81.1(8) . . ?
C66 W1 C62' 99.2(6) . . ?
O61 Mg1 N3 103.1(3) . . ?
O61 Mg1 N1 125.3(3) . . ?
N3 Mg1 N1 94.9(3) . . ?
O61 Mg1 Mg2 89.41(19) . . ?
N3 Mg1 Mg2 129.3(2) . . ?
N1 Mg1 Mg2 117.3(2) . . ?
O62 Mg2 N33 100.5(3) . . ?
O62 Mg2 N31 125.7(3) . . ?
N33 Mg2 N31 95.1(3) . . ?
O62 Mg2 Mg1 88.94(18) . . ?
N33 Mg2 Mg1 128.5(2) . . ?
N31 Mg2 Mg1 119.8(2) . . ?
C1 N1 C6 117.8(7) . . ?
C1 N1 Mg1 120.5(6) . . ?
C6 N1 Mg1 121.7(5) . . ?
N1 C1 C2 123.7(8) . . ?
N1 C1 C4 120.9(8) . . ?
C2 C1 C4 115.3(7) . . ?
C1 C2 C3 130.7(7) . . ?
N3 C3 C2 122.9(8) . . ?
N3 C3 C5 121.5(9) . . ?
C2 C3 C5 115.6(8) . . ?
C3 N3 C18 116.1(8) . . ?
C3 N3 Mg1 121.3(7) . . ?
C18 N3 Mg1 122.5(6) . . ?
C11 C6 C7 122.1(7) . . ?
C11 C6 N1 118.6(7) . . ?
C7 C6 N1 119.2(7) . . ?
C8 C7 C6 116.7(8) . . ?
C8 C7 C12 119.0(7) . . ?
C6 C7 C12 124.2(6) . . ?
C9 C8 C7 121.7(9) . . ?
C10 C9 C8 120.2(8) . . ?
C9 C10 C11 121.7(8) . . ?
C6 C11 C10 117.6(8) . . ?
C6 C11 C15 122.1(7) . . ?
C10 C11 C15 120.3(8) . . ?
C13 C12 C7 112.0(10) . . ?
C13 C12 C14 109.4(7) . . ?
C7 C12 C14 112.1(7) . . ?
C16 C15 C11 112.0(8) . . ?
C16 C15 C17 112.3(9) . . ?
C11 C15 C17 113.4(9) . . ?
C23 C18 C19 120.4(8) . . ?
C23 C18 N3 121.2(8) . . ?
C19 C18 N3 118.4(8) . . ?
C20 C19 C18 118.2(9) . . ?
C20 C19 C24 120.0(9) . . ?
C18 C19 C24 121.8(8) . . ?
C21 C20 C19 122.3(9) . . ?
C20 C21 C22 119.0(8) . . ?
C23 C22 C21 120.8(8) . . ?
C22 C23 C18 119.2(8) . . ?
C22 C23 C27 119.4(8) . . ?
C18 C23 C27 121.4(7) . . ?
C26 C24 C19 113.3(10) . . ?
C26 C24 C25 109.3(10) . . ?
C19 C24 C25 110.8(11) . . ?
C28 C27 C23 110.5(8) . . ?
C28 C27 C29 111.0(9) . . ?
C23 C27 C29 112.1(8) . . ?
C31 N31 C36 117.3(6) . . ?
C31 N31 Mg2 121.4(5) . . ?
C36 N31 Mg2 121.3(4) . . ?
N31 C31 C32 123.5(7) . . ?
N31 C31 C34 120.6(7) . . ?
C32 C31 C34 115.9(7) . . ?
C33 C32 C31 130.8(7) . . ?
C33 N33 C48 117.5(7) . . ?
C33 N33 Mg2 119.9(6) . . ?
C48 N33 Mg2 122.4(5) . . ?
N33 C33 C32 124.0(7) . . ?
N33 C33 C35 118.8(9) . . ?
C32 C33 C35 117.1(8) . . ?
C41 C36 C37 121.3(8) . . ?
C41 C36 N31 120.4(8) . . ?
C37 C36 N31 118.3(6) . . ?
C38 C37 C36 119.6(9) . . ?
C38 C37 C42 118.2(11) . . ?
C36 C37 C42 122.2(7) . . ?
C39 C38 C37 120.0(11) . . ?
C38 C39 C40 120.1(9) . . ?
C39 C40 C41 121.5(9) . . ?
C36 C41 C40 117.4(10) . . ?
C36 C41 C45 121.8(8) . . ?
C40 C41 C45 120.8(9) . . ?
C44 C42 C43 112.0(10) . . ?
C44 C42 C37 114.2(8) . . ?
C43 C42 C37 115.5(9) . . ?
C47 C45 C41 111.5(9) . . ?
C47 C45 C46 109.8(12) . . ?
C41 C45 C46 112.7(12) . . ?
C49 C48 C53 120.0(9) . . ?
C49 C48 N33 118.7(8) . . ?
C53 C48 N33 121.3(8) . . ?
C48 C49 C50 118.6(10) . . ?
C48 C49 C54 123.0(11) . . ?
C50 C49 C54 118.4(11) . . ?
C51 C50 C49 121.1(11) . . ?
C50 C51 C52 119.6(10) . . ?
C51 C52 C53 121.9(10) . . ?
C52 C53 C48 118.7(9) . . ?
C52 C53 C57 120.3(10) . . ?
C48 C53 C57 121.0(8) . . ?
C55 C54 C56 108.1(12) . . ?
C55 C54 C49 113.4(10) . . ?
C56 C54 C49 114.4(13) . . ?
C53 C57 C58 109.5(8) . . ?
C53 C57 C59 112.9(8) . . ?
C58 C57 C59 111.8(9) . . ?
O61 C61 W1 129.4(17) . . ?
O61 C61' W1 172.2(18) . . ?
C61' O61 Mg1 136.8(14) . . ?
C61 O61 Mg1 172.2(13) . . ?
O62 C62 W1 170.5(11) . . ?
O62 C62' W1 127.6(19) . . ?
C62 O62 Mg2 139.8(9) . . ?
C62' O62 Mg2 174.2(14) . . ?
O63 C63 W1 178.8(12) . . ?
O64 C64 W1 179.0(11) . . ?
O65 C65 W1 179.4(11) . . ?
O66 C66 W1 176.8(11) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C70 120.3(8) . . ?
C76 C71 C70 119.5(8) . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C72' C71' C76' 120.0 . . ?
C72' C71' C70' 120.5(9) . . ?
C76' C71' C70' 119.5(9) . . ?
C73' C72' C71' 120.0 . . ?
C74' C73' C72' 120.0 . . ?
C73' C74' C75' 120.0 . . ?
C76' C75' C74' 120.0 . . ?
C75' C76' C71' 120.0 . . ?
C72" C71" C76" 120.0 . . ?
C72" C71" C70" 119.8(11) . . ?
C76" C71" C70" 119.7(11) . . ?
C73" C72" C71" 120.0 . . ?
C74" C73" C72" 120.0 . . ?
C75" C74" C73" 120.0 . . ?
C76" C75" C74" 120.0 . . ?
C75" C76" C71" 120.0 . . ?

_refine_diff_density_max         1.698
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.069


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e
_database_code_depnum_ccdc_archive 'CCDC 2116006'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_3e                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.8 Ratio
RESPONSE: The crystal was small and weakly diffracting 
;
_vrf_PLAT230_3e                  
;
PROBLEM: Hirshfeld Test Diff for    C01T     --C021     .        7.6 s.u.
RESPONSE: A consequence of a small crystal sample and a lack of high angle data. This has no significant effect on any aspect of the structure.
;
_vrf_PLAT230_3e_2                
;
PROBLEM: Hirshfeld Test Diff for    C01T     --C023     .       17.2 s.u.
RESPONSE: A consequence of a small crystal sample and a lack of high angle data. This has no significant effect on any aspect of the structure.
;
_vrf_PLAT919_3e                  
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check
RESPONSE: Reflections affected by position of beam stop
;
_vrf_PLAT230_3e_3                
;
PROBLEM: Hirshfeld Test Diff for    C020     --C022     .        6.6 s.u.
RESPONSE: A consequence of a small crystal sample and a lack of high angle data. This has no significant effect on any aspect of the structure.
;
# Added during the CSD deposition process: Friday 15 October 2021 05:10 PM
# end Validation Reply Form

_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H91 Mg2 Mn N4 O3'
_chemical_formula_sum            'C67 H91 Mg2 Mn N4 O3'
_chemical_formula_weight         1103.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H84 N4 O5 Mg2 Mn'
_chemical_oxdiff_usercomment     JMP113
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'
Mg Mg 0.0486 0.0363 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2588(7)
_cell_length_b                   12.9668(5)
_cell_length_c                   35.832(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.903(5)
_cell_angle_gamma                90
_cell_volume                     7022.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      26.0450
_cell_measurement_theta_min      2.7560
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            24313
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.429
_diffrn_reflns_theta_min         2.295
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  84.00   1.00   13.61    --   14.43   0.00 -30.00  107
  2  ω     -5.00  53.00   1.00   13.61    --   14.43  37.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057829000
_diffrn_orient_matrix_UB_12      0.0183410000
_diffrn_orient_matrix_UB_13      0.0181178000
_diffrn_orient_matrix_UB_21      -0.0357743000
_diffrn_orient_matrix_UB_22      0.0313238000
_diffrn_orient_matrix_UB_23      -0.0081565000
_diffrn_orient_matrix_UB_31      -0.0298766000
_diffrn_orient_matrix_UB_32      -0.0409710000
_diffrn_orient_matrix_UB_33      0.0019037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8681
_reflns_number_total             14105
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²+5.1912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1)=Sof(H1A)=Sof(C2)=1-FVAR(1)
 Sof(C01N)=Sof(C01X)=Sof(H9)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00X(H00X), C00Y(H00Y), C012(H012), C015(H015),
 C019(H019), C01I(H01U)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00N(H00N), C00Q(H00Q), C00Z(H00Z), C010(H010),
 C014(H014), C016(H016), C017(H017), C01A(H01G), C01B(H01H), C01D(H01L),
 C01F(H01P), C01G(H01Q), C01T(H5), C01X(H9), C020(H020), C022(H022), C023(H023),
  C1(H1A)
3.c Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C013(H01A,H01B,H01C), C018(H01D,H01E,H01F), C01C(H01I,
 H01J,H01K), C01E(H01M,H01N,H01O), C01H(H01R,H01S,H01T), C01K(H01V,H01W,H01X),
 C01L(H01Y,H,HA), C01M(H01Z,HB,HC), C01O(H01,HD,HE), C01P(H1,HF,HG), C01Q(H2,HH,
 HI), C01R(H3,HJ,HK), C01S(H4,HL,HM), C01U(H6,HN,HO), C01V(H7,HP,HQ), C01W(H8,
 HR,HS), C01Y(H10,HT,HU), C01Z(H11,HV,HW), C024(H02A,H02B,H02C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn01 Mn 0.77645(4) 0.58700(4) 0.59309(2) 0.0447(2) Uani 1 1 d . . . . .
Mg02 Mg 0.62462(7) 0.33599(8) 0.64740(3) 0.0280(3) Uani 1 1 d . . . . .
Mg03 Mg 0.81998(8) 0.24770(9) 0.61558(3) 0.0332(3) Uani 1 1 d . . . . .
O004 O 0.63875(17) 0.4624(2) 0.61876(8) 0.0414(6) Uani 1 1 d . . . . .
O005 O 0.86059(19) 0.3897(2) 0.61299(9) 0.0478(7) Uani 1 1 d . . . . .
N006 N 0.51494(18) 0.2443(2) 0.64413(8) 0.0306(6) Uani 1 1 d . . . . .
N007 N 0.60365(18) 0.3982(2) 0.69741(8) 0.0301(6) Uani 1 1 d . . . . .
N008 N 0.8918(2) 0.1343(2) 0.64563(9) 0.0370(7) Uani 1 1 d . . . . .
N009 N 0.8380(2) 0.1865(2) 0.56496(9) 0.0385(7) Uani 1 1 d . . . . .
C00A C 0.4775(2) 0.2217(3) 0.67432(11) 0.0353(8) Uani 1 1 d . . . . .
C00B C 0.5852(2) 0.5858(3) 0.69749(11) 0.0382(9) Uani 1 1 d . . . . .
C00C C 1.0027(2) 0.2066(3) 0.69407(12) 0.0422(9) Uani 1 1 d . . . . .
C00D C 0.9239(2) 0.1510(3) 0.68462(11) 0.0380(9) Uani 1 1 d . . . . .
C00E C 0.6371(2) 0.4991(3) 0.70905(10) 0.0330(8) Uani 1 1 d . . . . .
C00F C 0.5567(2) 0.3498(3) 0.72061(11) 0.0364(8) Uani 1 1 d . . . . .
C00G C 0.6179(3) 0.6822(3) 0.70960(12) 0.0467(10) Uani 1 1 d . . . . .
H00G H 0.584766 0.740798 0.702313 0.056 Uiso 1 1 calc R U . . .
C00H C 0.8357(3) 0.2514(3) 0.53226(11) 0.0406(9) Uani 1 1 d . . . . .
C00I C 0.7206(2) 0.5097(3) 0.73052(11) 0.0375(9) Uani 1 1 d . . . . .
C00J C 0.6976(3) 0.6928(3) 0.73194(13) 0.0490(11) Uani 1 1 d . . . . .
H00J H 0.717067 0.757743 0.740388 0.059 Uiso 1 1 calc R U . . .
C00K C 0.4765(2) 0.2027(3) 0.60847(11) 0.0355(8) Uani 1 1 d . . . . .
C00L C 0.7549(3) 0.2725(3) 0.50983(11) 0.0457(10) Uani 1 1 d . . . . .
C00M C 0.8756(3) 0.1162(3) 0.71281(12) 0.0445(10) Uani 1 1 d . . . . .
C00N C 0.5025(3) 0.2645(3) 0.70995(12) 0.0420(9) Uani 1 1 d . . . . .
H00N H 0.479854 0.231360 0.729568 0.050 Uiso 1 1 calc R U . . .
C00O C 0.9051(3) 0.0440(3) 0.63042(12) 0.0429(9) Uani 1 1 d . . . . .
C00P C 0.4141(2) 0.2623(3) 0.58525(11) 0.0402(9) Uani 1 1 d . . . . .
C00Q C 0.7483(3) 0.6081(3) 0.74180(12) 0.0462(10) Uani 1 1 d . . . . .
H00Q H 0.802998 0.616466 0.756495 0.055 Uiso 1 1 calc R U . . .
C00R C 0.7817(3) 0.4195(3) 0.73904(12) 0.0485(10) Uani 1 1 d . . . . .
H00R H 0.745647 0.356709 0.735872 0.058 Uiso 1 1 calc R U . . .
C00S C 1.0526(3) 0.2493(3) 0.66392(13) 0.0510(11) Uani 1 1 d . . . . .
H00S H 1.008449 0.264710 0.642088 0.061 Uiso 1 1 calc R U . . .
C00T C 0.5032(3) 0.1063(3) 0.59631(12) 0.0440(10) Uani 1 1 d . . . . .
C00U C 0.8575(3) 0.0871(3) 0.56168(12) 0.0487(10) Uani 1 1 d . . . . .
C00V C 0.5583(3) 0.3877(4) 0.76057(12) 0.0567(12) Uani 1 1 d . . . . .
H00A H 0.617249 0.382060 0.773755 0.085 Uiso 1 1 calc R U . . .
H00B H 0.518813 0.346671 0.773108 0.085 Uiso 1 1 calc R U . . .
H00C H 0.539752 0.458497 0.760245 0.085 Uiso 1 1 calc R U . . .
O00W O 0.8317(3) 0.6770(4) 0.66469(14) 0.1070(15) Uani 1 1 d . . . . .
C00X C 0.6682(3) 0.2283(3) 0.51866(13) 0.0496(11) Uani 1 1 d . . . . .
H00X H 0.682061 0.178320 0.539123 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.5722(3) 0.0406(3) 0.62006(13) 0.0519(11) Uani 1 1 d . . . . .
H00Y H 0.594181 0.079627 0.642868 0.062 Uiso 1 1 calc R U . . .
C00Z C 1.0332(3) 0.2211(4) 0.73185(13) 0.0558(12) Uani 1 1 d . . . . .
H00Z H 1.085110 0.258106 0.738682 0.067 Uiso 1 1 calc R U . . .
C010 C 0.8834(3) 0.0215(3) 0.59219(13) 0.0495(11) Uani 1 1 d . . . . .
H010 H 0.886633 -0.047917 0.586039 0.059 Uiso 1 1 calc R U . . .
C011 C 0.9137(3) 0.2951(3) 0.52381(12) 0.0491(10) Uani 1 1 d . . . . .
C012 C 0.3878(3) 0.3684(3) 0.59680(13) 0.0508(11) Uani 1 1 d . . . . .
H012 H 0.420336 0.383240 0.621752 0.061 Uiso 1 1 calc R U . . .
C013 C 0.3988(3) 0.1490(4) 0.67132(14) 0.0564(12) Uani 1 1 d . . . . .
H01A H 0.346241 0.185334 0.660995 0.085 Uiso 1 1 calc R U . . .
H01B H 0.392047 0.123415 0.695907 0.085 Uiso 1 1 calc R U . . .
H01C H 0.408473 0.092219 0.655171 0.085 Uiso 1 1 calc R U . . .
C014 C 0.7556(3) 0.3356(4) 0.47853(13) 0.0593(12) Uani 1 1 d . . . . .
H014 H 0.702868 0.349626 0.463054 0.071 Uiso 1 1 calc R U . . .
C015 C 0.4959(3) 0.5758(3) 0.67334(14) 0.0520(11) Uani 1 1 d . . . . .
H015 H 0.496084 0.511129 0.659230 0.062 Uiso 1 1 calc R U . . .
C016 C 0.9102(3) 0.1320(4) 0.75036(13) 0.0589(12) Uani 1 1 d . . . . .
H016 H 0.879671 0.107963 0.769356 0.071 Uiso 1 1 calc R U . . .
C017 C 0.3770(3) 0.2204(4) 0.55059(13) 0.0573(12) Uani 1 1 d . . . . .
H017 H 0.334345 0.257848 0.535193 0.069 Uiso 1 1 calc R U . . .
C018 C 0.9481(3) -0.0437(3) 0.65371(14) 0.0626(13) Uani 1 1 d . . . . .
H01D H 0.977835 -0.017449 0.677128 0.094 Uiso 1 1 calc R U . . .
H01E H 0.990214 -0.077284 0.640197 0.094 Uiso 1 1 calc R U . . .
H01F H 0.903686 -0.092391 0.658629 0.094 Uiso 1 1 calc R U . . .
C019 C 0.7863(3) 0.0639(3) 0.70373(14) 0.0542(11) Uani 1 1 d . . . . .
H019 H 0.772848 0.058573 0.676253 0.065 Uiso 1 1 calc R U . . .
C01A C 0.9115(3) 0.3579(4) 0.49241(13) 0.0611(13) Uani 1 1 d . . . . .
H01G H 0.963526 0.386895 0.486380 0.073 Uiso 1 1 calc R U . . .
C01B C 0.4019(3) 0.1261(4) 0.53890(14) 0.0623(13) Uani 1 1 d . . . . .
H01H H 0.376048 0.099520 0.515889 0.075 Uiso 1 1 calc R U . . .
C01C C 0.7136(3) 0.1271(4) 0.71750(14) 0.0599(12) Uani 1 1 d . . . . .
H01I H 0.657600 0.093818 0.710339 0.090 Uiso 1 1 calc R U . . .
H01J H 0.712297 0.194652 0.706446 0.090 Uiso 1 1 calc R U . . .
H01K H 0.724769 0.133009 0.744443 0.090 Uiso 1 1 calc R U . . .
C01D C 0.8327(3) 0.3773(4) 0.47026(13) 0.0622(13) Uani 1 1 d . . . . .
H01L H 0.831786 0.419581 0.449238 0.075 Uiso 1 1 calc R U . . .
C01E C 0.6501(3) 0.0157(4) 0.59988(15) 0.0650(13) Uani 1 1 d . . . . .
H01M H 0.630990 -0.027388 0.578531 0.097 Uiso 1 1 calc R U . . .
H01N H 0.694400 -0.019773 0.616757 0.097 Uiso 1 1 calc R U . . .
H01O H 0.674539 0.078481 0.591517 0.097 Uiso 1 1 calc R U . . .
C01F C 0.4654(3) 0.0707(4) 0.56128(14) 0.0612(13) Uani 1 1 d . . . . .
H01P H 0.483519 0.007489 0.552723 0.073 Uiso 1 1 calc R U . . .
C01G C 0.9886(3) 0.1823(4) 0.75953(13) 0.0651(14) Uani 1 1 d . . . . .
H01Q H 1.012103 0.190498 0.784714 0.078 Uiso 1 1 calc R U . . .
C01H C 0.6121(3) 0.3112(4) 0.53246(15) 0.0655(13) Uani 1 1 d . . . . .
H01R H 0.596063 0.360509 0.512699 0.098 Uiso 1 1 calc R U . . .
H01S H 0.644842 0.345217 0.553768 0.098 Uiso 1 1 calc R U . . .
H01T H 0.559571 0.281077 0.539734 0.098 Uiso 1 1 calc R U . . .
C01I C 1.0022(3) 0.2745(4) 0.54809(14) 0.0641(14) Uani 1 1 d . . . . .
H01U H 0.989716 0.237048 0.570526 0.077 Uiso 1 1 calc R U . . .
C01J C 0.8070(4) 0.6425(5) 0.63723(16) 0.0746(16) Uani 1 1 d . . . . .
C01K C 0.8471(3) 0.4147(4) 0.71117(16) 0.0710(15) Uani 1 1 d . . . . .
H01V H 0.886112 0.473007 0.714796 0.106 Uiso 1 1 calc R U . . .
H01W H 0.815845 0.415902 0.686011 0.106 Uiso 1 1 calc R U . . .
H01X H 0.880887 0.352268 0.714942 0.106 Uiso 1 1 calc R U . . .
C01L C 0.8529(4) 0.0392(4) 0.52281(15) 0.0801(17) Uani 1 1 d . . . . .
H01Y H 0.896304 0.070707 0.509481 0.120 Uiso 1 1 calc R U . . .
H H 0.794981 0.049913 0.509112 0.120 Uiso 1 1 calc R U . . .
HA H 0.864398 -0.033489 0.525254 0.120 Uiso 1 1 calc R U . . .
C01M C 0.4211(3) 0.5690(5) 0.69787(19) 0.0832(18) Uani 1 1 d . . . . .
H01Z H 0.428781 0.508032 0.713190 0.125 Uiso 1 1 calc R U . . .
HB H 0.365135 0.565886 0.681984 0.125 Uiso 1 1 calc R U . . .
HC H 0.422681 0.628693 0.713785 0.125 Uiso 1 1 calc R U . . .
C01N C 0.6991(11) 0.5161(9) 0.6082(3) 0.032(3) Uiso 0.49(4) 1 d . . P A 1
C01O C 0.4770(4) 0.6622(4) 0.64500(17) 0.0803(17) Uani 1 1 d . . . . .
H01 H 0.468811 0.725499 0.657965 0.120 Uiso 1 1 calc R U . . .
HD H 0.424363 0.646526 0.628052 0.120 Uiso 1 1 calc R U . . .
HE H 0.525969 0.669354 0.630980 0.120 Uiso 1 1 calc R U . . .
C01P C 0.6161(4) 0.1726(4) 0.48588(18) 0.0822(18) Uani 1 1 d . . . . .
H1 H 0.561590 0.147764 0.493125 0.123 Uiso 1 1 calc R U . . .
HF H 0.650017 0.115396 0.478662 0.123 Uiso 1 1 calc R U . . .
HG H 0.603461 0.219111 0.464989 0.123 Uiso 1 1 calc R U . . .
C01Q C 0.8287(5) 0.4206(5) 0.77937(16) 0.092(2) Uani 1 1 d . . . . .
H2 H 0.863210 0.358820 0.784037 0.138 Uiso 1 1 calc R U . . .
HH H 0.785733 0.424001 0.796524 0.138 Uiso 1 1 calc R U . . .
HI H 0.866963 0.479587 0.782962 0.138 Uiso 1 1 calc R U . . .
C01R C 1.0475(4) 0.3735(6) 0.5613(2) 0.095(2) Uani 1 1 d . . . . .
H3 H 1.070276 0.406165 0.540574 0.143 Uiso 1 1 calc R U . . .
HJ H 1.095297 0.359009 0.580918 0.143 Uiso 1 1 calc R U . . .
HK H 1.005818 0.418638 0.570779 0.143 Uiso 1 1 calc R U . . .
C01S C 0.4118(5) 0.4504(4) 0.56966(18) 0.0888(19) Uani 1 1 d . . . . .
H4 H 0.378979 0.438676 0.545191 0.133 Uiso 1 1 calc R U . . .
HL H 0.473979 0.447001 0.568056 0.133 Uiso 1 1 calc R U . . .
HM H 0.397446 0.517256 0.578596 0.133 Uiso 1 1 calc R U . . .
C01T C 0.7385(5) 0.5820(6) 0.5321(2) 0.093(2) Uani 1 1 d . . . . .
H5 H 0.712219 0.523521 0.520405 0.112 Uiso 1 1 calc R U . . .
C01U C 0.5322(5) -0.0612(5) 0.6323(2) 0.099(2) Uani 1 1 d . . . . .
H6 H 0.483640 -0.046263 0.645808 0.149 Uiso 1 1 calc R U . . .
HN H 0.576606 -0.099214 0.648203 0.149 Uiso 1 1 calc R U . . .
HO H 0.511486 -0.101557 0.610347 0.149 Uiso 1 1 calc R U . . .
C01V C 0.7841(4) -0.0462(4) 0.7201(2) 0.098(2) Uani 1 1 d . . . . .
H7 H 0.801005 -0.043841 0.746909 0.147 Uiso 1 1 calc R U . . .
HP H 0.824594 -0.089437 0.709011 0.147 Uiso 1 1 calc R U . . .
HQ H 0.725346 -0.073767 0.714579 0.147 Uiso 1 1 calc R U . . .
C01W C 1.1146(4) 0.1724(5) 0.65116(17) 0.0832(17) Uani 1 1 d . . . . .
H8 H 1.145389 0.202969 0.632295 0.125 Uiso 1 1 calc R U . . .
HR H 1.081877 0.113488 0.640738 0.125 Uiso 1 1 calc R U . . .
HS H 1.156570 0.151265 0.672215 0.125 Uiso 1 1 calc R U . . .
C01X C 0.8642(16) 0.4828(10) 0.6040(3) 0.047(4) Uiso 0.49(4) 1 d . . P A 1
H9 H 0.921324 0.505620 0.602297 0.057 Uiso 0.49(4) 1 calc R U P A 1
C01Y C 1.0631(5) 0.2074(7) 0.5283(2) 0.125(3) Uani 1 1 d . . . . .
H10 H 1.034335 0.143073 0.521305 0.188 Uiso 1 1 calc R U . . .
HT H 1.116774 0.194584 0.545040 0.188 Uiso 1 1 calc R U . . .
HU H 1.076746 0.242094 0.506180 0.188 Uiso 1 1 calc R U . . .
C01Z C 1.1003(4) 0.3488(5) 0.6749(2) 0.099(2) Uani 1 1 d . . . . .
H11 H 1.147854 0.335931 0.694816 0.149 Uiso 1 1 calc R U . . .
HV H 1.059704 0.397252 0.683393 0.149 Uiso 1 1 calc R U . . .
HW H 1.123658 0.376745 0.653502 0.149 Uiso 1 1 calc R U . . .
C020 C 0.7621(6) 0.7397(5) 0.5668(2) 0.106(3) Uani 1 1 d . . . . .
H020 H 0.753481 0.799082 0.580355 0.127 Uiso 1 1 calc R U . . .
C021 C 0.6936(5) 0.6711(8) 0.5470(2) 0.108(3) Uani 1 1 d . . . . .
C022 C 0.8393(6) 0.6980(6) 0.5609(3) 0.122(3) Uani 1 1 d . . . . .
H022 H 0.895030 0.724747 0.569361 0.147 Uiso 1 1 calc R U . . .
C023 C 0.8212(8) 0.6025(7) 0.5387(2) 0.133(4) Uani 1 1 d . . . . .
H023 H 0.864932 0.561916 0.530393 0.160 Uiso 1 1 calc R U . . .
C024 C 0.2898(5) 0.3742(6) 0.5996(4) 0.167(5) Uani 1 1 d . . . . .
H02A H 0.256614 0.356257 0.575758 0.251 Uiso 1 1 calc R U . . .
H02B H 0.274846 0.443035 0.606301 0.251 Uiso 1 1 calc R U . . .
H02C H 0.275748 0.326931 0.618548 0.251 Uiso 1 1 calc R U . . .
HX H 0.719(2) 0.262(3) 0.6356(11) 0.042(10) Uiso 1 1 d . . . . .
C1 C 0.6670(17) 0.5345(14) 0.6042(4) 0.058(4) Uani 0.51(4) 1 d . . P A 2
H1A H 0.621313 0.579553 0.595380 0.069 Uiso 0.51(4) 1 calc R U P A 2
C2 C 0.8235(16) 0.4732(8) 0.6023(3) 0.053(4) Uani 0.51(4) 1 d . . P A 2
C5 C 0.5982(6) 0.6941(11) 0.5440(4) 0.217(7) Uani 1 1 d . . . . .
H5A H 0.566457 0.632405 0.548475 0.325 Uiso 1 1 calc R U . . .
H5B H 0.577478 0.719780 0.519241 0.325 Uiso 1 1 calc R U . . .
H5C H 0.588484 0.745268 0.562400 0.325 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
Mn01 C01J 1.742(6) . ?
Mn01 C01N 1.646(12) . ?
Mn01 C01T 2.184(8) . ?
Mn01 C01X 1.905(15) . ?
Mn01 C020 2.191(6) . ?
Mn01 C021 2.222(6) . ?
Mn01 C022 2.151(6) . ?
Mn01 C023 2.163(6) . ?
Mn01 C1 1.895(17) . ?
Mn01 C2 1.653(12) . ?
Mg02 Mg03 3.5258(16) . ?
Mg02 O004 1.962(3) . ?
Mg02 N006 2.043(3) . ?
Mg02 N007 2.030(3) . ?
Mg02 HX 1.83(4) . ?
Mg03 O005 1.949(3) . ?
Mg03 N008 2.049(3) . ?
Mg03 N009 2.033(3) . ?
Mg03 HX 1.80(4) . ?
O004 C01N 1.253(13) . ?
O004 C1 1.181(13) . ?
O005 C01X 1.252(13) . ?
O005 C2 1.258(13) . ?
N006 C00A 1.324(5) . ?
N006 C00K 1.436(5) . ?
N007 C00E 1.445(4) . ?
N007 C00F 1.328(4) . ?
N008 C00D 1.432(5) . ?
N008 C00O 1.320(5) . ?
N009 C00H 1.439(5) . ?
N009 C00U 1.332(5) . ?
C00A C00N 1.396(5) . ?
C00A C013 1.519(5) . ?
C00B C00E 1.405(5) . ?
C00B C00G 1.393(5) . ?
C00B C015 1.516(6) . ?
C00C C00D 1.403(6) . ?
C00C C00S 1.510(6) . ?
C00C C00Z 1.383(6) . ?
C00D C00M 1.404(6) . ?
C00E C00I 1.402(5) . ?
C00F C00N 1.402(5) . ?
C00F C00V 1.511(5) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.367(6) . ?
C00H C00L 1.403(6) . ?
C00H C011 1.388(6) . ?
C00I C00Q 1.387(5) . ?
C00I C00R 1.500(6) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.362(6) . ?
C00K C00P 1.407(5) . ?
C00K C00T 1.402(5) . ?
C00L C00X 1.515(6) . ?
C00L C014 1.390(6) . ?
C00M C016 1.392(6) . ?
C00M C019 1.517(6) . ?
C00N H00N 0.9300 . ?
C00O C010 1.395(6) . ?
C00O C018 1.507(6) . ?
C00P C012 1.507(6) . ?
C00P C017 1.401(6) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9800 . ?
C00R C01K 1.507(7) . ?
C00R C01Q 1.523(6) . ?
C00S H00S 0.9800 . ?
C00S C01W 1.489(7) . ?
C00S C01Z 1.508(7) . ?
C00T C00Y 1.521(6) . ?
C00T C01F 1.387(6) . ?
C00U C010 1.399(6) . ?
C00U C01L 1.518(6) . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
O00W C01J 1.099(6) . ?
C00X H00X 0.9800 . ?
C00X C01H 1.500(6) . ?
C00X C01P 1.509(6) . ?
C00Y H00Y 0.9800 . ?
C00Y C01E 1.509(7) . ?
C00Y C01U 1.543(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C01G 1.372(7) . ?
C010 H010 0.9300 . ?
C011 C01A 1.386(6) . ?
C011 C01I 1.526(6) . ?
C012 H012 0.9800 . ?
C012 C01S 1.519(7) . ?
C012 C024 1.515(8) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C014 C01D 1.364(7) . ?
C015 H015 0.9800 . ?
C015 C01M 1.535(7) . ?
C015 C01O 1.512(7) . ?
C016 H016 0.9300 . ?
C016 C01G 1.363(7) . ?
C017 H017 0.9300 . ?
C017 C01B 1.363(7) . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9800 . ?
C019 C01C 1.516(6) . ?
C019 C01V 1.546(7) . ?
C01A H01G 0.9300 . ?
C01A C01D 1.370(7) . ?
C01B H01H 0.9300 . ?
C01B C01F 1.373(7) . ?
C01C H01I 0.9600 . ?
C01C H01J 0.9600 . ?
C01C H01K 0.9600 . ?
C01D H01L 0.9300 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01F H01P 0.9300 . ?
C01G H01Q 0.9300 . ?
C01H H01R 0.9600 . ?
C01H H01S 0.9600 . ?
C01H H01T 0.9600 . ?
C01I H01U 0.9800 . ?
C01I C01R 1.503(8) . ?
C01I C01Y 1.518(8) . ?
C01K H01V 0.9600 . ?
C01K H01W 0.9600 . ?
C01K H01X 0.9600 . ?
C01L H01Y 0.9600 . ?
C01L H 0.9600 . ?
C01L HA 0.9600 . ?
C01M H01Z 0.9600 . ?
C01M HB 0.9600 . ?
C01M HC 0.9600 . ?
C01O H01 0.9600 . ?
C01O HD 0.9600 . ?
C01O HE 0.9600 . ?
C01P H1 0.9600 . ?
C01P HF 0.9600 . ?
C01P HG 0.9600 . ?
C01Q H2 0.9600 . ?
C01Q HH 0.9600 . ?
C01Q HI 0.9600 . ?
C01R H3 0.9600 . ?
C01R HJ 0.9600 . ?
C01R HK 0.9600 . ?
C01S H4 0.9600 . ?
C01S HL 0.9600 . ?
C01S HM 0.9600 . ?
C01T H5 0.9300 . ?
C01T C021 1.480(11) . ?
C01T C023 1.279(12) . ?
C01U H6 0.9600 . ?
C01U HN 0.9600 . ?
C01U HO 0.9600 . ?
C01V H7 0.9600 . ?
C01V HP 0.9600 . ?
C01V HQ 0.9600 . ?
C01W H8 0.9600 . ?
C01W HR 0.9600 . ?
C01W HS 0.9600 . ?
C01X H9 0.9300 . ?
C01Y H10 0.9600 . ?
C01Y HT 0.9600 . ?
C01Y HU 0.9600 . ?
C01Z H11 0.9600 . ?
C01Z HV 0.9600 . ?
C01Z HW 0.9600 . ?
C020 H020 0.9300 . ?
C020 C021 1.477(11) . ?
C020 C022 1.338(10) . ?
C021 C5 1.476(11) . ?
C022 H022 0.9300 . ?
C022 C023 1.478(12) . ?
C023 H023 0.9300 . ?
C024 H02A 0.9600 . ?
C024 H02B 0.9600 . ?
C024 H02C 0.9600 . ?
C1 H1A 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
C01J Mn01 C01T 157.2(3) . . ?
C01J Mn01 C01X 90.8(4) . . ?
C01J Mn01 C020 90.9(3) . . ?
C01J Mn01 C021 121.7(3) . . ?
C01J Mn01 C022 97.3(3) . . ?
C01J Mn01 C023 134.6(4) . . ?
C01J Mn01 C1 95.3(4) . . ?
C01N Mn01 C01J 92.6(4) . . ?
C01N Mn01 C01T 102.1(4) . . ?
C01N Mn01 C01X 93.0(5) . . ?
C01N Mn01 C020 127.8(6) . . ?
C01N Mn01 C021 99.1(6) . . ?
C01N Mn01 C022 160.6(6) . . ?
C01N Mn01 C023 132.8(5) . . ?
C01T Mn01 C020 66.4(3) . . ?
C01T Mn01 C021 39.3(3) . . ?
C01X Mn01 C01T 105.4(4) . . ?
C01X Mn01 C020 139.0(7) . . ?
C01X Mn01 C021 144.3(4) . . ?
C01X Mn01 C022 103.4(7) . . ?
C01X Mn01 C023 87.2(5) . . ?
C020 Mn01 C021 39.1(3) . . ?
C022 Mn01 C01T 63.8(3) . . ?
C022 Mn01 C020 35.9(3) . . ?
C022 Mn01 C021 61.5(3) . . ?
C022 Mn01 C023 40.1(3) . . ?
C023 Mn01 C01T 34.2(3) . . ?
C023 Mn01 C020 63.4(3) . . ?
C023 Mn01 C021 60.2(3) . . ?
C1 Mn01 C01T 94.5(5) . . ?
C1 Mn01 C020 112.1(8) . . ?
C1 Mn01 C021 84.5(8) . . ?
C1 Mn01 C022 145.4(8) . . ?
C1 Mn01 C023 128.2(6) . . ?
C2 Mn01 C01J 97.7(5) . . ?
C2 Mn01 C01T 102.7(4) . . ?
C2 Mn01 C020 155.0(7) . . ?
C2 Mn01 C021 140.5(5) . . ?
C2 Mn01 C022 119.4(8) . . ?
C2 Mn01 C023 94.6(5) . . ?
C2 Mn01 C1 90.5(6) . . ?
Mg03 Mg02 HX 13.4(12) . . ?
O004 Mg02 Mg03 86.77(9) . . ?
O004 Mg02 N006 127.19(12) . . ?
O004 Mg02 N007 99.89(12) . . ?
O004 Mg02 HX 100.0(12) . . ?
N006 Mg02 Mg03 120.99(9) . . ?
N006 Mg02 HX 110.1(12) . . ?
N007 Mg02 Mg03 131.09(9) . . ?
N007 Mg02 N006 93.12(12) . . ?
N007 Mg02 HX 129.6(12) . . ?
Mg02 Mg03 HX 13.7(12) . . ?
O005 Mg03 Mg02 89.83(9) . . ?
O005 Mg03 N008 123.53(14) . . ?
O005 Mg03 N009 104.07(14) . . ?
O005 Mg03 HX 102.7(12) . . ?
N008 Mg03 Mg02 118.55(10) . . ?
N008 Mg03 HX 106.7(12) . . ?
N009 Mg03 Mg02 129.76(10) . . ?
N009 Mg03 N008 93.48(13) . . ?
N009 Mg03 HX 128.6(12) . . ?
C01N O004 Mg02 139.4(8) . . ?
C1 O004 Mg02 165.1(14) . . ?
C01X O005 Mg03 161.5(10) . . ?
C2 O005 Mg03 134.0(10) . . ?
C00A N006 Mg02 121.6(2) . . ?
C00A N006 C00K 118.3(3) . . ?
C00K N006 Mg02 120.1(2) . . ?
C00E N007 Mg02 121.5(2) . . ?
C00F N007 Mg02 121.9(2) . . ?
C00F N007 C00E 116.6(3) . . ?
C00D N008 Mg03 119.4(2) . . ?
C00O N008 Mg03 121.4(3) . . ?
C00O N008 C00D 119.1(3) . . ?
C00H N009 Mg03 120.5(2) . . ?
C00U N009 Mg03 121.1(3) . . ?
C00U N009 C00H 118.3(3) . . ?
N006 C00A C00N 124.4(3) . . ?
N006 C00A C013 120.4(3) . . ?
C00N C00A C013 115.2(4) . . ?
C00E C00B C015 121.8(3) . . ?
C00G C00B C00E 117.5(4) . . ?
C00G C00B C015 120.7(4) . . ?
C00D C00C C00S 121.0(4) . . ?
C00Z C00C C00D 117.9(4) . . ?
C00Z C00C C00S 121.1(4) . . ?
C00C C00D N008 118.7(4) . . ?
C00C C00D C00M 120.6(4) . . ?
C00M C00D N008 120.7(3) . . ?
C00B C00E N007 118.5(3) . . ?
C00I C00E N007 120.4(3) . . ?
C00I C00E C00B 121.1(3) . . ?
N007 C00F C00N 123.5(3) . . ?
N007 C00F C00V 120.0(3) . . ?
C00N C00F C00V 116.6(3) . . ?
C00B C00G H00G 119.2 . . ?
C00J C00G C00B 121.6(4) . . ?
C00J C00G H00G 119.2 . . ?
C00L C00H N009 120.1(4) . . ?
C011 C00H N009 119.4(4) . . ?
C011 C00H C00L 120.5(4) . . ?
C00E C00I C00R 121.8(3) . . ?
C00Q C00I C00E 117.9(4) . . ?
C00Q C00I C00R 120.1(4) . . ?
C00G C00J H00J 120.0 . . ?
C00Q C00J C00G 119.9(4) . . ?
C00Q C00J H00J 120.0 . . ?
C00P C00K N006 118.7(3) . . ?
C00T C00K N006 120.8(3) . . ?
C00T C00K C00P 120.5(4) . . ?
C00H C00L C00X 122.1(4) . . ?
C014 C00L C00H 118.3(4) . . ?
C014 C00L C00X 119.7(4) . . ?
C00D C00M C019 122.3(4) . . ?
C016 C00M C00D 118.7(4) . . ?
C016 C00M C019 119.0(4) . . ?
C00A C00N C00F 129.7(4) . . ?
C00A C00N H00N 115.1 . . ?
C00F C00N H00N 115.1 . . ?
N008 C00O C010 124.2(4) . . ?
N008 C00O C018 121.4(4) . . ?
C010 C00O C018 114.4(4) . . ?
C00K C00P C012 121.5(4) . . ?
C017 C00P C00K 118.0(4) . . ?
C017 C00P C012 120.5(4) . . ?
C00I C00Q H00Q 119.1 . . ?
C00J C00Q C00I 121.8(4) . . ?
C00J C00Q H00Q 119.1 . . ?
C00I C00R H00R 107.5 . . ?
C00I C00R C01K 110.3(4) . . ?
C00I C00R C01Q 112.6(4) . . ?
C01K C00R H00R 107.5 . . ?
C01K C00R C01Q 111.1(4) . . ?
C01Q C00R H00R 107.5 . . ?
C00C C00S H00S 106.7 . . ?
C01W C00S C00C 112.3(4) . . ?
C01W C00S H00S 106.7 . . ?
C01W C00S C01Z 110.4(5) . . ?
C01Z C00S C00C 113.6(4) . . ?
C01Z C00S H00S 106.7 . . ?
C00K C00T C00Y 122.2(4) . . ?
C01F C00T C00K 118.4(4) . . ?
C01F C00T C00Y 119.3(4) . . ?
N009 C00U C010 124.2(4) . . ?
N009 C00U C01L 119.6(4) . . ?
C010 C00U C01L 116.2(4) . . ?
C00F C00V H00A 109.5 . . ?
C00F C00V H00B 109.5 . . ?
C00F C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
C00L C00X H00X 107.6 . . ?
C01H C00X C00L 110.6(4) . . ?
C01H C00X H00X 107.6 . . ?
C01H C00X C01P 109.7(4) . . ?
C01P C00X C00L 113.6(4) . . ?
C01P C00X H00X 107.6 . . ?
C00T C00Y H00Y 108.0 . . ?
C00T C00Y C01U 111.5(4) . . ?
C01E C00Y C00T 112.5(4) . . ?
C01E C00Y H00Y 108.0 . . ?
C01E C00Y C01U 108.7(4) . . ?
C01U C00Y H00Y 108.0 . . ?
C00C C00Z H00Z 119.2 . . ?
C01G C00Z C00C 121.6(4) . . ?
C01G C00Z H00Z 119.2 . . ?
C00O C010 C00U 130.1(4) . . ?
C00O C010 H010 115.0 . . ?
C00U C010 H010 115.0 . . ?
C00H C011 C01I 121.5(4) . . ?
C01A C011 C00H 119.4(4) . . ?
C01A C011 C01I 119.1(4) . . ?
C00P C012 H012 108.1 . . ?
C00P C012 C01S 111.5(4) . . ?
C00P C012 C024 111.5(5) . . ?
C01S C012 H012 108.1 . . ?
C024 C012 H012 108.1 . . ?
C024 C012 C01S 109.5(5) . . ?
C00A C013 H01A 109.5 . . ?
C00A C013 H01B 109.5 . . ?
C00A C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00L C014 H014 119.6 . . ?
C01D C014 C00L 120.7(4) . . ?
C01D C014 H014 119.6 . . ?
C00B C015 H015 107.5 . . ?
C00B C015 C01M 111.0(4) . . ?
C01M C015 H015 107.5 . . ?
C01O C015 C00B 113.1(4) . . ?
C01O C015 H015 107.5 . . ?
C01O C015 C01M 109.9(4) . . ?
C00M C016 H016 119.7 . . ?
C01G C016 C00M 120.5(5) . . ?
C01G C016 H016 119.7 . . ?
C00P C017 H017 119.2 . . ?
C01B C017 C00P 121.6(4) . . ?
C01B C017 H017 119.2 . . ?
C00O C018 H01D 109.5 . . ?
C00O C018 H01E 109.5 . . ?
C00O C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00M C019 H019 107.7 . . ?
C00M C019 C01V 113.4(4) . . ?
C01C C019 C00M 111.4(4) . . ?
C01C C019 H019 107.7 . . ?
C01C C019 C01V 108.8(4) . . ?
C01V C019 H019 107.7 . . ?
C011 C01A H01G 120.0 . . ?
C01D C01A C011 120.0(5) . . ?
C01D C01A H01G 120.0 . . ?
C017 C01B H01H 120.2 . . ?
C017 C01B C01F 119.6(4) . . ?
C01F C01B H01H 120.2 . . ?
C019 C01C H01I 109.5 . . ?
C019 C01C H01J 109.5 . . ?
C019 C01C H01K 109.5 . . ?
H01I C01C H01J 109.5 . . ?
H01I C01C H01K 109.5 . . ?
H01J C01C H01K 109.5 . . ?
C014 C01D C01A 121.1(4) . . ?
C014 C01D H01L 119.5 . . ?
C01A C01D H01L 119.5 . . ?
C00Y C01E H01M 109.5 . . ?
C00Y C01E H01N 109.5 . . ?
C00Y C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C00T C01F H01P 119.1 . . ?
C01B C01F C00T 121.8(4) . . ?
C01B C01F H01P 119.1 . . ?
C00Z C01G H01Q 119.8 . . ?
C016 C01G C00Z 120.5(4) . . ?
C016 C01G H01Q 119.8 . . ?
C00X C01H H01R 109.5 . . ?
C00X C01H H01S 109.5 . . ?
C00X C01H H01T 109.5 . . ?
H01R C01H H01S 109.5 . . ?
H01R C01H H01T 109.5 . . ?
H01S C01H H01T 109.5 . . ?
C011 C01I H01U 107.4 . . ?
C01R C01I C011 111.3(4) . . ?
C01R C01I H01U 107.4 . . ?
C01R C01I C01Y 110.6(5) . . ?
C01Y C01I C011 112.6(5) . . ?
C01Y C01I H01U 107.4 . . ?
O00W C01J Mn01 175.5(6) . . ?
C00R C01K H01V 109.5 . . ?
C00R C01K H01W 109.5 . . ?
C00R C01K H01X 109.5 . . ?
H01V C01K H01W 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C00U C01L H01Y 109.5 . . ?
C00U C01L H 109.5 . . ?
C00U C01L HA 109.5 . . ?
H01Y C01L H 109.5 . . ?
H01Y C01L HA 109.5 . . ?
H C01L HA 109.5 . . ?
C015 C01M H01Z 109.5 . . ?
C015 C01M HB 109.5 . . ?
C015 C01M HC 109.5 . . ?
H01Z C01M HB 109.5 . . ?
H01Z C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?
O004 C01N Mn01 178.2(11) . . ?
C015 C01O H01 109.5 . . ?
C015 C01O HD 109.5 . . ?
C015 C01O HE 109.5 . . ?
H01 C01O HD 109.5 . . ?
H01 C01O HE 109.5 . . ?
HD C01O HE 109.5 . . ?
C00X C01P H1 109.5 . . ?
C00X C01P HF 109.5 . . ?
C00X C01P HG 109.5 . . ?
H1 C01P HF 109.5 . . ?
H1 C01P HG 109.5 . . ?
HF C01P HG 109.5 . . ?
C00R C01Q H2 109.5 . . ?
C00R C01Q HH 109.5 . . ?
C00R C01Q HI 109.5 . . ?
H2 C01Q HH 109.5 . . ?
H2 C01Q HI 109.5 . . ?
HH C01Q HI 109.5 . . ?
C01I C01R H3 109.5 . . ?
C01I C01R HJ 109.5 . . ?
C01I C01R HK 109.5 . . ?
H3 C01R HJ 109.5 . . ?
H3 C01R HK 109.5 . . ?
HJ C01R HK 109.5 . . ?
C012 C01S H4 109.5 . . ?
C012 C01S HL 109.5 . . ?
C012 C01S HM 109.5 . . ?
H4 C01S HL 109.5 . . ?
H4 C01S HM 109.5 . . ?
HL C01S HM 109.5 . . ?
Mn01 C01T H5 120.9 . . ?
C021 C01T Mn01 71.8(4) . . ?
C021 C01T H5 127.3 . . ?
C023 C01T Mn01 72.0(5) . . ?
C023 C01T H5 127.3 . . ?
C023 C01T C021 105.4(7) . . ?
C00Y C01U H6 109.5 . . ?
C00Y C01U HN 109.5 . . ?
C00Y C01U HO 109.5 . . ?
H6 C01U HN 109.5 . . ?
H6 C01U HO 109.5 . . ?
HN C01U HO 109.5 . . ?
C019 C01V H7 109.5 . . ?
C019 C01V HP 109.5 . . ?
C019 C01V HQ 109.5 . . ?
H7 C01V HP 109.5 . . ?
H7 C01V HQ 109.5 . . ?
HP C01V HQ 109.5 . . ?
C00S C01W H8 109.5 . . ?
C00S C01W HR 109.5 . . ?
C00S C01W HS 109.5 . . ?
H8 C01W HR 109.5 . . ?
H8 C01W HS 109.5 . . ?
HR C01W HS 109.5 . . ?
Mn01 C01X H9 113.5 . . ?
O005 C01X Mn01 133.0(17) . . ?
O005 C01X H9 113.5 . . ?
C01I C01Y H10 109.5 . . ?
C01I C01Y HT 109.5 . . ?
C01I C01Y HU 109.5 . . ?
H10 C01Y HT 109.5 . . ?
H10 C01Y HU 109.5 . . ?
HT C01Y HU 109.5 . . ?
C00S C01Z H11 109.5 . . ?
C00S C01Z HV 109.5 . . ?
C00S C01Z HW 109.5 . . ?
H11 C01Z HV 109.5 . . ?
H11 C01Z HW 109.5 . . ?
HV C01Z HW 109.5 . . ?
Mn01 C020 H020 122.4 . . ?
C021 C020 Mn01 71.6(3) . . ?
C021 C020 H020 127.4 . . ?
C022 C020 Mn01 70.4(4) . . ?
C022 C020 H020 127.4 . . ?
C022 C020 C021 105.2(7) . . ?
C01T C021 Mn01 69.0(4) . . ?
C020 C021 Mn01 69.3(4) . . ?
C020 C021 C01T 108.1(6) . . ?
C5 C021 Mn01 127.5(6) . . ?
C5 C021 C01T 129.3(10) . . ?
C5 C021 C020 122.6(10) . . ?
Mn01 C022 H022 121.9 . . ?
C020 C022 Mn01 73.7(4) . . ?
C020 C022 H022 125.7 . . ?
C020 C022 C023 108.7(8) . . ?
C023 C022 Mn01 70.4(3) . . ?
C023 C022 H022 125.7 . . ?
Mn01 C023 H023 124.3 . . ?
C01T C023 Mn01 73.8(4) . . ?
C01T C023 C022 112.3(7) . . ?
C01T C023 H023 123.8 . . ?
C022 C023 Mn01 69.6(4) . . ?
C022 C023 H023 123.8 . . ?
C012 C024 H02A 109.5 . . ?
C012 C024 H02B 109.5 . . ?
C012 C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
Mn01 C1 H1A 110.2 . . ?
O004 C1 Mn01 140(2) . . ?
O004 C1 H1A 110.2 . . ?
O005 C2 Mn01 173.7(8) . . ?
C021 C5 H5A 109.5 . . ?
C021 C5 H5B 109.5 . . ?
C021 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn01 C01T C021 C020 58.4(4) . . . . ?
Mn01 C01T C021 C5 -121.9(8) . . . . ?
Mn01 C01T C023 C022 -59.2(5) . . . . ?
Mn01 C020 C021 C01T -58.2(4) . . . . ?
Mn01 C020 C021 C5 122.1(7) . . . . ?
Mn01 C020 C022 C023 62.1(5) . . . . ?
Mn01 C022 C023 C01T 61.6(6) . . . . ?
Mg02 O004 C1 Mn01 11(4) . . . . ?
Mg02 N006 C00A C00N 6.4(5) . . . . ?
Mg02 N006 C00A C013 -176.9(3) . . . . ?
Mg02 N006 C00K C00P -86.7(4) . . . . ?
Mg02 N006 C00K C00T 90.8(4) . . . . ?
Mg02 N007 C00E C00B 86.9(3) . . . . ?
Mg02 N007 C00E C00I -91.4(4) . . . . ?
Mg02 N007 C00F C00N -14.0(5) . . . . ?
Mg02 N007 C00F C00V 167.4(3) . . . . ?
Mg03 O005 C01X Mn01 37(3) . . . . ?
Mg03 N008 C00D C00C -82.6(4) . . . . ?
Mg03 N008 C00D C00M 94.8(4) . . . . ?
Mg03 N008 C00O C010 9.1(6) . . . . ?
Mg03 N008 C00O C018 -172.4(3) . . . . ?
Mg03 N009 C00H C00L -87.3(4) . . . . ?
Mg03 N009 C00H C011 90.9(4) . . . . ?
Mg03 N009 C00U C010 -12.5(6) . . . . ?
Mg03 N009 C00U C01L 168.0(4) . . . . ?
N006 C00A C00N C00F 13.2(7) . . . . ?
N006 C00K C00P C012 0.7(5) . . . . ?
N006 C00K C00P C017 -179.8(4) . . . . ?
N006 C00K C00T C00Y 0.9(6) . . . . ?
N006 C00K C00T C01F -178.6(4) . . . . ?
N007 C00E C00I C00Q -178.2(3) . . . . ?
N007 C00E C00I C00R 6.0(5) . . . . ?
N007 C00F C00N C00A -8.9(7) . . . . ?
N008 C00D C00M C016 178.6(4) . . . . ?
N008 C00D C00M C019 -2.7(6) . . . . ?
N008 C00O C010 C00U 10.9(8) . . . . ?
N009 C00H C00L C00X -0.4(6) . . . . ?
N009 C00H C00L C014 179.9(4) . . . . ?
N009 C00H C011 C01A -179.7(4) . . . . ?
N009 C00H C011 C01I 1.0(6) . . . . ?
N009 C00U C010 C00O -9.0(8) . . . . ?
C00A N006 C00K C00P 93.3(4) . . . . ?
C00A N006 C00K C00T -89.2(4) . . . . ?
C00B C00E C00I C00Q 3.6(5) . . . . ?
C00B C00E C00I C00R -172.2(4) . . . . ?
C00B C00G C00J C00Q 2.2(6) . . . . ?
C00C C00D C00M C016 -4.1(6) . . . . ?
C00C C00D C00M C019 174.7(4) . . . . ?
C00C C00Z C01G C016 -3.0(7) . . . . ?
C00D N008 C00O C010 -174.6(4) . . . . ?
C00D N008 C00O C018 3.9(6) . . . . ?
C00D C00C C00S C01W -86.2(5) . . . . ?
C00D C00C C00S C01Z 147.7(4) . . . . ?
C00D C00C C00Z C01G 0.3(6) . . . . ?
C00D C00M C016 C01G 1.4(7) . . . . ?
C00D C00M C019 C01C -116.0(5) . . . . ?
C00D C00M C019 C01V 121.0(5) . . . . ?
C00E N007 C00F C00N 164.2(4) . . . . ?
C00E N007 C00F C00V -14.3(5) . . . . ?
C00E C00B C00G C00J 0.0(6) . . . . ?
C00E C00B C015 C01M 92.1(5) . . . . ?
C00E C00B C015 C01O -143.8(4) . . . . ?
C00E C00I C00Q C00J -1.3(6) . . . . ?
C00E C00I C00R C01K 96.1(5) . . . . ?
C00E C00I C00R C01Q -139.2(5) . . . . ?
C00F N007 C00E C00B -91.4(4) . . . . ?
C00F N007 C00E C00I 90.4(4) . . . . ?
C00G C00B C00E N007 178.8(3) . . . . ?
C00G C00B C00E C00I -2.9(5) . . . . ?
C00G C00B C015 C01M -86.7(5) . . . . ?
C00G C00B C015 C01O 37.4(6) . . . . ?
C00G C00J C00Q C00I -1.6(6) . . . . ?
C00H N009 C00U C010 163.5(4) . . . . ?
C00H N009 C00U C01L -16.0(6) . . . . ?
C00H C00L C00X C01H 109.1(5) . . . . ?
C00H C00L C00X C01P -127.0(5) . . . . ?
C00H C00L C014 C01D -1.1(7) . . . . ?
C00H C011 C01A C01D 0.7(7) . . . . ?
C00H C011 C01I C01R -125.5(5) . . . . ?
C00H C011 C01I C01Y 109.7(6) . . . . ?
C00K N006 C00A C00N -173.6(4) . . . . ?
C00K N006 C00A C013 3.1(5) . . . . ?
C00K C00P C012 C01S 117.7(5) . . . . ?
C00K C00P C012 C024 -119.6(6) . . . . ?
C00K C00P C017 C01B -1.8(7) . . . . ?
C00K C00T C00Y C01E -122.3(4) . . . . ?
C00K C00T C00Y C01U 115.3(5) . . . . ?
C00K C00T C01F C01B -1.3(7) . . . . ?
C00L C00H C011 C01A -1.6(6) . . . . ?
C00L C00H C011 C01I 179.1(4) . . . . ?
C00L C014 C01D C01A 0.2(8) . . . . ?
C00M C016 C01G C00Z 2.1(7) . . . . ?
C00O N008 C00D C00C 101.0(4) . . . . ?
C00O N008 C00D C00M -81.6(5) . . . . ?
C00P C00K C00T C00Y 178.4(4) . . . . ?
C00P C00K C00T C01F -1.2(6) . . . . ?
C00P C017 C01B C01F -0.6(8) . . . . ?
C00Q C00I C00R C01K -79.6(5) . . . . ?
C00Q C00I C00R C01Q 45.1(6) . . . . ?
C00R C00I C00Q C00J 174.6(4) . . . . ?
C00S C00C C00D N008 0.7(5) . . . . ?
C00S C00C C00D C00M -176.7(3) . . . . ?
C00S C00C C00Z C01G -179.7(4) . . . . ?
C00T C00K C00P C012 -176.8(4) . . . . ?
C00T C00K C00P C017 2.7(6) . . . . ?
C00U N009 C00H C00L 96.7(5) . . . . ?
C00U N009 C00H C011 -85.1(5) . . . . ?
C00V C00F C00N C00A 169.7(4) . . . . ?
C00X C00L C014 C01D 179.2(4) . . . . ?
C00Y C00T C01F C01B 179.1(5) . . . . ?
C00Z C00C C00D N008 -179.4(3) . . . . ?
C00Z C00C C00D C00M 3.2(6) . . . . ?
C00Z C00C C00S C01W 93.9(5) . . . . ?
C00Z C00C C00S C01Z -32.2(6) . . . . ?
C011 C00H C00L C00X -178.5(4) . . . . ?
C011 C00H C00L C014 1.7(6) . . . . ?
C011 C01A C01D C014 0.0(8) . . . . ?
C012 C00P C017 C01B 177.7(4) . . . . ?
C013 C00A C00N C00F -163.6(4) . . . . ?
C014 C00L C00X C01H -71.1(5) . . . . ?
C014 C00L C00X C01P 52.7(6) . . . . ?
C015 C00B C00E N007 0.0(5) . . . . ?
C015 C00B C00E C00I 178.2(4) . . . . ?
C015 C00B C00G C00J 178.8(4) . . . . ?
C016 C00M C019 C01C 62.7(5) . . . . ?
C016 C00M C019 C01V -60.3(6) . . . . ?
C017 C00P C012 C01S -61.8(6) . . . . ?
C017 C00P C012 C024 61.0(7) . . . . ?
C017 C01B C01F C00T 2.2(8) . . . . ?
C018 C00O C010 C00U -167.7(5) . . . . ?
C019 C00M C016 C01G -177.4(4) . . . . ?
C01A C011 C01I C01R 55.2(6) . . . . ?
C01A C011 C01I C01Y -69.6(7) . . . . ?
C01F C00T C00Y C01E 57.3(5) . . . . ?
C01F C00T C00Y C01U -65.2(6) . . . . ?
C01I C011 C01A C01D -180.0(5) . . . . ?
C01J Mn01 C1 O004 -83.2(13) . . . . ?
C01L C00U C010 C00O 170.6(5) . . . . ?
C01T Mn01 C1 O004 117.4(13) . . . . ?
C020 Mn01 C1 O004 -176.3(12) . . . . ?
C020 C022 C023 Mn01 -64.2(5) . . . . ?
C020 C022 C023 C01T -2.5(9) . . . . ?
C021 Mn01 C1 O004 155.4(14) . . . . ?
C021 C01T C023 Mn01 64.5(5) . . . . ?
C021 C01T C023 C022 5.3(8) . . . . ?
C021 C020 C022 Mn01 -63.6(4) . . . . ?
C021 C020 C022 C023 -1.6(8) . . . . ?
C022 Mn01 C1 O004 165.8(10) . . . . ?
C022 C020 C021 Mn01 62.9(5) . . . . ?
C022 C020 C021 C01T 4.6(8) . . . . ?
C022 C020 C021 C5 -175.1(7) . . . . ?
C023 Mn01 C1 O004 110.8(14) . . . . ?
C023 C01T C021 Mn01 -64.6(5) . . . . ?
C023 C01T C021 C020 -6.2(8) . . . . ?
C023 C01T C021 C5 173.5(8) . . . . ?
C2 Mn01 C1 O004 14.6(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.181 -0.270 0.123 295.1 36.5 '1 pentane'
2 -0.181 0.230 0.377 295.1 36.6 '1 pentane'
3 0.181 -0.230 0.623 295.1 36.5 '1 pentane'
4 -0.181 0.270 0.877 295.1 36.6 '1 pentane'
5 0.500 0.000 1.000 36.8 5.0 ?
6 0.500 0.500 0.500 36.8 5.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.102
_oxdiff_exptl_absorpt_empirical_full_min 0.914
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3g
_database_code_depnum_ccdc_archive 'CCDC 2116008'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_3g                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: The crystal was small and weakly diffracting 
;
# Added during the CSD deposition process: Friday 15 October 2021 05:10 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H99 Mg2 N4 O2 Rh, 1.5(C6 H14)'
_chemical_formula_sum            'C79 H120 Mg2 N4 O2 Rh'
_chemical_formula_weight         1309.31

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'
Mg Mg 0.0486 0.0363 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0176(4)
_cell_length_b                   13.9077(5)
_cell_length_c                   40.2691(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.749(3)
_cell_angle_gamma                90
_cell_volume                     7737.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8575
_cell_measurement_theta_min      2.9310
_cell_measurement_theta_max      27.6320

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             2828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.964
_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            31586
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             15686
_reflns_number_gt                11939
_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, 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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+2.9689P] 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         15686
_refine_ls_number_parameters     892
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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
Rh1 Rh 0.33742(2) 0.35067(2) 0.05950(2) 0.03894(7) Uani 1 1 d . . . . .
Mg1 Mg 0.59397(5) 0.25194(5) 0.14096(2) 0.02607(16) Uani 1 1 d . . . . .
Mg2 Mg 0.43403(5) 0.40912(5) 0.17162(2) 0.02464(16) Uani 1 1 d . . . . .
H1 H 0.5361(12) 0.3302(12) 0.1684(4) 0.006(4) Uiso 1 1 d . . . . .
N1 N 0.73847(12) 0.25208(13) 0.16020(4) 0.0267(4) Uani 1 1 d . . . . .
C1 C 0.78201(16) 0.17276(17) 0.17340(5) 0.0323(5) Uani 1 1 d . . . . .
C2 C 0.74005(18) 0.08139(17) 0.17175(6) 0.0365(6) Uani 1 1 d . . . . .
H2A H 0.774837 0.034528 0.186139 0.044 Uiso 1 1 calc R U . . .
C3 C 0.65407(18) 0.04867(17) 0.15197(6) 0.0349(5) Uani 1 1 d . . . . .
N3 N 0.58835(13) 0.10668(13) 0.13451(4) 0.0294(4) Uani 1 1 d . . . . .
C4 C 0.88654(18) 0.1761(2) 0.19142(7) 0.0499(7) Uani 1 1 d . . . . .
H4A H 0.926897 0.136766 0.179106 0.075 Uiso 1 1 calc R U . . .
H4B H 0.890394 0.151003 0.214349 0.075 Uiso 1 1 calc R U . . .
H4C H 0.909647 0.242724 0.192413 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6405(2) -0.05958(18) 0.15061(8) 0.0558(8) Uani 1 1 d . . . . .
H5A H 0.584777 -0.076966 0.161127 0.084 Uiso 1 1 calc R U . . .
H5B H 0.698808 -0.090832 0.162752 0.084 Uiso 1 1 calc R U . . .
H5C H 0.629206 -0.080862 0.127069 0.084 Uiso 1 1 calc R U . . .
C6 C 0.79469(15) 0.33876(16) 0.16024(5) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.84038(16) 0.35843(18) 0.13233(6) 0.0361(6) Uani 1 1 d D . . . .
C8 C 0.89474(17) 0.44170(19) 0.13263(6) 0.0410(6) Uani 1 1 d . . . . .
H8A H 0.927135 0.454737 0.114225 0.049 Uiso 1 1 calc R U . . .
C9 C 0.90296(17) 0.50594(19) 0.15891(7) 0.0407(6) Uani 1 1 d . . . . .
H9A H 0.940749 0.562586 0.158726 0.049 Uiso 1 1 calc R U . . .
C10 C 0.85546(17) 0.48697(18) 0.18563(6) 0.0377(6) Uani 1 1 d . . . . .
H10A H 0.860509 0.531853 0.203629 0.045 Uiso 1 1 calc R U . . .
C11 C 0.80076(15) 0.40455(16) 0.18696(5) 0.0288(5) Uani 1 1 d . . . . .
C12 C 0.8367(6) 0.2838(7) 0.10411(18) 0.0408(18) Uani 0.610(16) 1 d D U P A 1
H12A H 0.794074 0.229392 0.108721 0.049 Uiso 0.610(16) 1 calc R U P A 1
C13 C 0.7926(7) 0.3305(6) 0.07067(16) 0.068(2) Uani 0.610(16) 1 d D U P A 1
H13A H 0.728363 0.355916 0.072285 0.102 Uiso 0.610(16) 1 calc R U P A 1
H13B H 0.834452 0.383190 0.065656 0.102 Uiso 0.610(16) 1 calc R U P A 1
H13C H 0.786890 0.282530 0.052630 0.102 Uiso 0.610(16) 1 calc R U P A 1
C14 C 0.9370(7) 0.2439(7) 0.10187(16) 0.078(3) Uani 0.610(16) 1 d D U P A 1
H14A H 0.964797 0.214041 0.123379 0.116 Uiso 0.610(16) 1 calc R U P A 1
H14B H 0.931512 0.195751 0.083879 0.116 Uiso 0.610(16) 1 calc R U P A 1
H14C H 0.979075 0.296411 0.096906 0.116 Uiso 0.610(16) 1 calc R U P A 1
C12' C 0.8231(12) 0.3013(9) 0.0995(3) 0.043(4) Uiso 0.390(16) 1 d D U P A 2
H12B H 0.756486 0.273696 0.097550 0.052 Uiso 0.390(16) 1 calc R U P A 2
C13' C 0.8250(9) 0.3565(8) 0.0675(3) 0.057(3) Uiso 0.390(16) 1 d D U P A 2
H13D H 0.813083 0.312489 0.048293 0.085 Uiso 0.390(16) 1 calc R U P A 2
H13E H 0.774729 0.406200 0.064973 0.085 Uiso 0.390(16) 1 calc R U P A 2
H13F H 0.888549 0.386860 0.068530 0.085 Uiso 0.390(16) 1 calc R U P A 2
C14' C 0.8923(10) 0.2159(8) 0.1027(3) 0.062(3) Uiso 0.390(16) 1 d D U P A 2
H14D H 0.889359 0.181498 0.123750 0.093 Uiso 0.390(16) 1 calc R U P A 2
H14E H 0.873545 0.172392 0.083575 0.093 Uiso 0.390(16) 1 calc R U P A 2
H14F H 0.958408 0.238955 0.102832 0.093 Uiso 0.390(16) 1 calc R U P A 2
C15 C 0.75195(17) 0.38756(17) 0.21749(6) 0.0339(5) Uani 1 1 d . . . . .
H15A H 0.708952 0.330061 0.212770 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8264(2) 0.3665(2) 0.24897(7) 0.0620(9) Uani 1 1 d . . . . .
H16A H 0.864057 0.309444 0.245077 0.093 Uiso 1 1 calc R U . . .
H16B H 0.792946 0.354723 0.268082 0.093 Uiso 1 1 calc R U . . .
H16C H 0.869880 0.421675 0.253961 0.093 Uiso 1 1 calc R U . . .
C17 C 0.68971(18) 0.47238(19) 0.22456(7) 0.0435(6) Uani 1 1 d . . . . .
H17A H 0.731064 0.528536 0.230851 0.065 Uiso 1 1 calc R U . . .
H17B H 0.655368 0.456043 0.243065 0.065 Uiso 1 1 calc R U . . .
H17C H 0.642652 0.487163 0.204305 0.065 Uiso 1 1 calc R U . . .
C18 C 0.51538(17) 0.06311(16) 0.10921(6) 0.0352(6) Uani 1 1 d . . . . .
C19 C 0.42495(19) 0.03972(18) 0.11691(6) 0.0434(6) Uani 1 1 d D . . . .
C20 C 0.3572(2) -0.0016(2) 0.09134(8) 0.0633(9) Uani 1 1 d . . . . .
H20A H 0.295177 -0.018873 0.095930 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3785(3) -0.0177(2) 0.05992(8) 0.0689(9) Uani 1 1 d . . . . .
H21A H 0.331652 -0.046171 0.042991 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4664(2) 0.0070(3) 0.05290(8) 0.0696(10) Uani 1 1 d . . . . .
H22A H 0.480043 -0.004421 0.030926 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5373(2) 0.0487(2) 0.07698(7) 0.0517(7) Uani 1 1 d D . . . .
C24 C 0.4039(5) 0.0500(5) 0.15246(15) 0.0447(16) Uani 0.693(11) 1 d D U P B 1
H24A H 0.465578 0.065666 0.167939 0.054 Uiso 0.693(11) 1 calc R U P B 1
C25 C 0.3600(5) -0.0405(4) 0.16526(15) 0.075(2) Uani 0.693(11) 1 d D U P B 1
H25A H 0.405201 -0.094296 0.165384 0.112 Uiso 0.693(11) 1 calc R U P B 1
H25B H 0.347598 -0.029371 0.188180 0.112 Uiso 0.693(11) 1 calc R U P B 1
H25C H 0.299013 -0.055842 0.150418 0.112 Uiso 0.693(11) 1 calc R U P B 1
C26 C 0.3347(7) 0.1334(4) 0.15217(15) 0.074(2) Uani 0.693(11) 1 d D U P B 1
H26A H 0.319345 0.142442 0.174815 0.111 Uiso 0.693(11) 1 calc R U P B 1
H26B H 0.364855 0.192009 0.145210 0.111 Uiso 0.693(11) 1 calc R U P B 1
H26C H 0.275157 0.119955 0.136305 0.111 Uiso 0.693(11) 1 calc R U P B 1
C24' C 0.3915(13) 0.0731(13) 0.1495(4) 0.050(5) Uiso 0.307(11) 1 d D U P B 2
H24B H 0.434797 0.127903 0.158074 0.059 Uiso 0.307(11) 1 calc R U P B 2
C25' C 0.4138(12) -0.0074(11) 0.1762(4) 0.082(4) Uiso 0.307(11) 1 d D U P B 2
H25D H 0.480188 -0.030407 0.176856 0.123 Uiso 0.307(11) 1 calc R U P B 2
H25E H 0.406889 0.017973 0.198378 0.123 Uiso 0.307(11) 1 calc R U P B 2
H25F H 0.368476 -0.060847 0.170333 0.123 Uiso 0.307(11) 1 calc R U P B 2
C26' C 0.2899(10) 0.1098(13) 0.1479(4) 0.079(5) Uiso 0.307(11) 1 d D U P B 2
H26D H 0.279821 0.128070 0.170544 0.119 Uiso 0.307(11) 1 calc R U P B 2
H26E H 0.279856 0.165991 0.133025 0.119 Uiso 0.307(11) 1 calc R U P B 2
H26F H 0.243754 0.059246 0.139072 0.119 Uiso 0.307(11) 1 calc R U P B 2
C27 C 0.6349(3) 0.0742(5) 0.06784(13) 0.0714(16) Uani 0.805(18) 1 d D U P C 1
H27A H 0.674503 0.106625 0.087680 0.086 Uiso 0.805(18) 1 calc R U P C 1
C28 C 0.6246(5) 0.1428(5) 0.03801(17) 0.094(2) Uani 0.805(18) 1 d D U P C 1
H28A H 0.688800 0.157696 0.032818 0.140 Uiso 0.805(18) 1 calc R U P C 1
H28B H 0.585002 0.112652 0.018379 0.140 Uiso 0.805(18) 1 calc R U P C 1
H28C H 0.593360 0.202285 0.043627 0.140 Uiso 0.805(18) 1 calc R U P C 1
C29 C 0.6882(7) -0.0173(6) 0.0600(3) 0.120(3) Uani 0.805(18) 1 d D U P C 1
H29A H 0.751007 0.000123 0.054179 0.180 Uiso 0.805(18) 1 calc R U P C 1
H29B H 0.698142 -0.059188 0.079887 0.180 Uiso 0.805(18) 1 calc R U P C 1
H29C H 0.649408 -0.051158 0.041068 0.180 Uiso 0.805(18) 1 calc R U P C 1
C27' C 0.6334(14) 0.080(2) 0.0678(8) 0.092(6) Uiso 0.195(18) 1 d D U P C 2
H27B H 0.653235 0.137757 0.082239 0.110 Uiso 0.195(18) 1 calc R U P C 2
C28' C 0.628(3) 0.116(3) 0.0318(6) 0.083(6) Uiso 0.195(18) 1 d D U P C 2
H28D H 0.692660 0.134596 0.028065 0.124 Uiso 0.195(18) 1 calc R U P C 2
H28E H 0.603035 0.064345 0.016056 0.124 Uiso 0.195(18) 1 calc R U P C 2
H28F H 0.584487 0.171454 0.028018 0.124 Uiso 0.195(18) 1 calc R U P C 2
C29' C 0.7181(18) 0.0103(19) 0.0756(8) 0.085(6) Uiso 0.195(18) 1 d D U P C 2
H29D H 0.775578 0.038528 0.068548 0.127 Uiso 0.195(18) 1 calc R U P C 2
H29E H 0.731533 -0.002686 0.099840 0.127 Uiso 0.195(18) 1 calc R U P C 2
H29F H 0.701641 -0.050019 0.063337 0.127 Uiso 0.195(18) 1 calc R U P C 2
N31 N 0.40357(12) 0.39505(12) 0.21904(4) 0.0214(4) Uani 1 1 d . . . . .
C31 C 0.41969(14) 0.46662(15) 0.24129(5) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.44856(14) 0.55926(15) 0.23337(5) 0.0241(5) Uani 1 1 d . . . . .
H32A H 0.471707 0.598757 0.252272 0.029 Uiso 1 1 calc R U . . .
C33 C 0.44859(14) 0.60259(15) 0.20202(5) 0.0248(5) Uani 1 1 d . . . . .
N33 N 0.43486(12) 0.55583(12) 0.17288(4) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.40292(18) 0.45244(17) 0.27715(5) 0.0350(5) Uani 1 1 d . . . . .
H34A H 0.333480 0.456626 0.277816 0.052 Uiso 1 1 calc R U . . .
H34B H 0.437360 0.502454 0.291605 0.052 Uiso 1 1 calc R U . . .
H34C H 0.427079 0.389057 0.285244 0.052 Uiso 1 1 calc R U . . .
C35 C 0.46119(18) 0.71100(17) 0.20283(6) 0.0391(6) Uani 1 1 d . . . . .
H35A H 0.488765 0.731604 0.183196 0.059 Uiso 1 1 calc R U . . .
H35B H 0.504833 0.729536 0.223493 0.059 Uiso 1 1 calc R U . . .
H35C H 0.398119 0.741861 0.202341 0.059 Uiso 1 1 calc R U . . .
C36 C 0.36916(15) 0.30502(15) 0.23025(5) 0.0244(5) Uani 1 1 d . . . . .
C37 C 0.26919(16) 0.28616(16) 0.22492(5) 0.0296(5) Uani 1 1 d . . . . .
C38 C 0.23806(18) 0.19916(17) 0.23633(6) 0.0394(6) Uani 1 1 d . . . . .
H38A H 0.170707 0.185499 0.232946 0.047 Uiso 1 1 calc R U . . .
C39 C 0.30219(19) 0.13231(18) 0.25240(7) 0.0434(6) Uani 1 1 d . . . . .
H39A H 0.279114 0.074363 0.260699 0.052 Uiso 1 1 calc R U . . .
C40 C 0.40001(19) 0.15012(17) 0.25634(6) 0.0406(6) Uani 1 1 d . . . . .
H40A H 0.444105 0.103003 0.266869 0.049 Uiso 1 1 calc R U . . .
C41 C 0.43593(16) 0.23547(16) 0.24528(5) 0.0307(5) Uani 1 1 d . . . . .
C42 C 0.19450(16) 0.35601(17) 0.20699(6) 0.0344(5) Uani 1 1 d . . . . .
H42A H 0.228859 0.416196 0.202255 0.041 Uiso 1 1 calc R U . . .
C43 C 0.14396(18) 0.3143(2) 0.17311(7) 0.0488(7) Uani 1 1 d . . . . .
H43A H 0.192238 0.301459 0.158687 0.073 Uiso 1 1 calc R U . . .
H43B H 0.096356 0.360619 0.161969 0.073 Uiso 1 1 calc R U . . .
H43C H 0.111128 0.254251 0.177127 0.073 Uiso 1 1 calc R U . . .
C44 C 0.11827(18) 0.3826(2) 0.22842(7) 0.0464(7) Uani 1 1 d . . . . .
H44A H 0.080120 0.325444 0.231815 0.070 Uiso 1 1 calc R U . . .
H44B H 0.075439 0.432282 0.216867 0.070 Uiso 1 1 calc R U . . .
H44C H 0.150353 0.406971 0.250306 0.070 Uiso 1 1 calc R U . . .
C45 C 0.54467(16) 0.25068(17) 0.25003(6) 0.0341(5) Uani 1 1 d . . . . .
H45A H 0.556864 0.313013 0.239093 0.041 Uiso 1 1 calc R U . . .
C46 C 0.59022(19) 0.2571(2) 0.28750(6) 0.0498(7) Uani 1 1 d . . . . .
H46A H 0.564546 0.313524 0.297606 0.075 Uiso 1 1 calc R U . . .
H46B H 0.660649 0.262978 0.289575 0.075 Uiso 1 1 calc R U . . .
H46C H 0.574476 0.198915 0.299186 0.075 Uiso 1 1 calc R U . . .
C47 C 0.59298(19) 0.17084(18) 0.23279(6) 0.0437(6) Uani 1 1 d . . . . .
H47A H 0.581795 0.108842 0.243036 0.066 Uiso 1 1 calc R U . . .
H47B H 0.662720 0.183084 0.235514 0.066 Uiso 1 1 calc R U . . .
H47C H 0.565415 0.169370 0.208742 0.066 Uiso 1 1 calc R U . . .
C48 C 0.41277(16) 0.61107(16) 0.14218(5) 0.0288(5) Uani 1 1 d . . . . .
C49 C 0.48314(17) 0.62194(17) 0.12149(6) 0.0367(6) Uani 1 1 d . . . . .
C50 C 0.4587(2) 0.6742(2) 0.09186(7) 0.0553(8) Uani 1 1 d . . . . .
H50A H 0.505389 0.682595 0.077543 0.066 Uiso 1 1 calc R U . . .
C51 C 0.3685(2) 0.7138(2) 0.08289(7) 0.0624(9) Uani 1 1 d . . . . .
H51A H 0.353562 0.749709 0.062611 0.075 Uiso 1 1 calc R U . . .
C52 C 0.2998(2) 0.7019(2) 0.10301(7) 0.0535(8) Uani 1 1 d . . . . .
H52A H 0.237190 0.728644 0.096244 0.064 Uiso 1 1 calc R U . . .
C53 C 0.32014(17) 0.65126(18) 0.13316(6) 0.0374(6) Uani 1 1 d . . . . .
C54 C 0.58510(18) 0.58263(19) 0.13146(7) 0.0430(6) Uani 1 1 d . . . . .
H54A H 0.582574 0.531334 0.148687 0.052 Uiso 1 1 calc R U . . .
C55 C 0.6539(2) 0.6596(3) 0.14779(9) 0.0748(10) Uani 1 1 d . . . . .
H55A H 0.656776 0.712027 0.131724 0.112 Uiso 1 1 calc R U . . .
H55B H 0.718603 0.631967 0.154471 0.112 Uiso 1 1 calc R U . . .
H55C H 0.630813 0.684687 0.167755 0.112 Uiso 1 1 calc R U . . .
C56 C 0.6246(2) 0.5369(2) 0.10228(8) 0.0614(8) Uani 1 1 d . . . . .
H56A H 0.576604 0.492031 0.090427 0.092 Uiso 1 1 calc R U . . .
H56B H 0.684367 0.502002 0.110945 0.092 Uiso 1 1 calc R U . . .
H56C H 0.638200 0.587107 0.086670 0.092 Uiso 1 1 calc R U . . .
C57 C 0.24135(17) 0.6394(2) 0.15466(7) 0.0468(7) Uani 1 1 d . . . . .
H57A H 0.272643 0.613587 0.177053 0.056 Uiso 1 1 calc R U . . .
C58 C 0.1666(2) 0.5666(2) 0.13904(10) 0.0735(10) Uani 1 1 d . . . . .
H58A H 0.134575 0.589891 0.116981 0.110 Uiso 1 1 calc R U . . .
H58B H 0.118320 0.557614 0.153758 0.110 Uiso 1 1 calc R U . . .
H58C H 0.198488 0.505086 0.136263 0.110 Uiso 1 1 calc R U . . .
C59 C 0.1918(2) 0.7341(2) 0.16094(9) 0.0672(9) Uani 1 1 d . . . . .
H59A H 0.240521 0.780217 0.171503 0.101 Uiso 1 1 calc R U . . .
H59B H 0.144642 0.722560 0.175895 0.101 Uiso 1 1 calc R U . . .
H59C H 0.158580 0.760100 0.139455 0.101 Uiso 1 1 calc R U . . .
C60 C 0.4516(4) 0.3216(4) 0.08130(18) 0.0363(14) Uani 0.589(17) 1 d D U P D 1
C61 C 0.2970(7) 0.3733(4) 0.10207(10) 0.0423(17) Uani 0.589(17) 1 d D U P D 1
H61A H 0.229698 0.386075 0.099998 0.051 Uiso 0.589(17) 1 calc R U P D 1
C60' C 0.4709(8) 0.3184(6) 0.0709(3) 0.045(3) Uiso 0.411(17) 1 d D U P D 2
H60B H 0.499484 0.313824 0.051209 0.054 Uiso 0.411(17) 1 calc R U P D 2
C61' C 0.3391(11) 0.3642(7) 0.1021(2) 0.051(3) Uiso 0.411(17) 1 d D U P D 2
O60 O 0.53207(12) 0.30146(13) 0.09654(4) 0.0406(4) Uani 1 1 d D . . . .
O61 O 0.34066(12) 0.37497(13) 0.13239(4) 0.0452(4) Uani 1 1 d D . . . .
C62 C 0.3189(2) 0.3274(2) 0.00288(6) 0.0502(7) Uani 1 1 d . . . . .
C63 C 0.3036(2) 0.4268(2) 0.00790(7) 0.0596(8) Uani 1 1 d . . . . .
C64 C 0.2226(2) 0.4361(3) 0.02372(7) 0.0669(9) Uani 1 1 d . . . . .
C65 C 0.1865(2) 0.3418(3) 0.02818(7) 0.0652(10) Uani 1 1 d . . . . .
C66 C 0.2451(2) 0.2751(2) 0.01457(6) 0.0536(8) Uani 1 1 d . . . . .
C67 C 0.3953(2) 0.2851(3) -0.01520(7) 0.0783(11) Uani 1 1 d . . . . .
H67A H 0.452184 0.327203 -0.012094 0.117 Uiso 1 1 calc R U . . .
H67B H 0.369272 0.279405 -0.039291 0.117 Uiso 1 1 calc R U . . .
H67C H 0.413877 0.221372 -0.005946 0.117 Uiso 1 1 calc R U . . .
C68 C 0.3606(3) 0.5089(3) -0.00333(10) 0.1052(15) Uani 1 1 d . . . . .
H68A H 0.427669 0.488610 -0.003001 0.158 Uiso 1 1 calc R U . . .
H68B H 0.359425 0.563586 0.011968 0.158 Uiso 1 1 calc R U . . .
H68C H 0.331704 0.528085 -0.026253 0.158 Uiso 1 1 calc R U . . .
C69 C 0.1759(3) 0.5289(3) 0.03195(10) 0.1200(18) Uani 1 1 d . . . . .
H69A H 0.124966 0.546754 0.013180 0.180 Uiso 1 1 calc R U . . .
H69B H 0.224855 0.579926 0.035612 0.180 Uiso 1 1 calc R U . . .
H69C H 0.147666 0.520429 0.052413 0.180 Uiso 1 1 calc R U . . .
C70 C 0.0956(2) 0.3181(4) 0.04203(10) 0.1152(18) Uani 1 1 d . . . . .
H70A H 0.098870 0.251438 0.050030 0.173 Uiso 1 1 calc R U . . .
H70B H 0.039137 0.326026 0.024242 0.173 Uiso 1 1 calc R U . . .
H70C H 0.090002 0.361421 0.060787 0.173 Uiso 1 1 calc R U . . .
C71 C 0.2301(3) 0.1686(3) 0.01128(9) 0.0851(12) Uani 1 1 d . . . . .
H71A H 0.198193 0.145438 0.029608 0.128 Uiso 1 1 calc R U . . .
H71B H 0.292904 0.136576 0.012514 0.128 Uiso 1 1 calc R U . . .
H71C H 0.189476 0.154136 -0.010420 0.128 Uiso 1 1 calc R U . . .
C81 C 0.3572(3) 0.3230(3) 0.47851(10) 0.0828(11) Uani 1 1 d . . . . .
H81A H 0.330095 0.349905 0.456441 0.124 Uiso 1 1 calc R U . . .
H81B H 0.305385 0.292871 0.488443 0.124 Uiso 1 1 calc R U . . .
H81C H 0.406152 0.274596 0.475824 0.124 Uiso 1 1 calc R U . . .
C82 C 0.4026(3) 0.4012(3) 0.50106(10) 0.0831(11) Uani 1 1 d . . . . .
H82A H 0.350359 0.443277 0.506432 0.100 Uiso 1 1 calc R U . . .
H82B H 0.434401 0.371563 0.522445 0.100 Uiso 1 1 calc R U . . .
C83 C 0.4742(2) 0.4622(2) 0.48844(8) 0.0672(9) Uani 1 1 d . . . . .
H83A H 0.441058 0.494889 0.467842 0.081 Uiso 1 1 calc R U . . .
H83B H 0.523883 0.419448 0.481565 0.081 Uiso 1 1 calc R U . . .
C91 C 1.0458(10) 0.9941(10) 0.1202(5) 0.139(4) Uani 0.649(7) 1 d D U P E 1
H91A H 1.013990 1.033793 0.101421 0.208 Uiso 0.649(7) 1 calc R U P E 1
H91B H 1.103993 0.964628 0.114163 0.208 Uiso 0.649(7) 1 calc R U P E 1
H91C H 1.063827 1.034406 0.140233 0.208 Uiso 0.649(7) 1 calc R U P E 1
C92 C 0.9777(6) 0.9168(6) 0.12747(16) 0.103(3) Uani 0.649(7) 1 d D U P E 1
H92A H 0.918077 0.947241 0.132695 0.124 Uiso 0.649(7) 1 calc R U P E 1
H92B H 1.008175 0.880756 0.147696 0.124 Uiso 0.649(7) 1 calc R U P E 1
C93 C 0.9500(4) 0.8464(4) 0.09845(14) 0.082(2) Uani 0.649(7) 1 d D U P E 1
H93A H 0.912998 0.880911 0.078916 0.098 Uiso 0.649(7) 1 calc R U P E 1
H93B H 1.009630 0.820716 0.091597 0.098 Uiso 0.649(7) 1 calc R U P E 1
C94 C 0.8904(5) 0.7644(5) 0.10776(15) 0.105(3) Uani 0.649(7) 1 d D . P E 1
H94A H 0.834398 0.791365 0.116663 0.126 Uiso 0.649(7) 1 calc R U P E 1
H94B H 0.929959 0.727990 0.126272 0.126 Uiso 0.649(7) 1 calc R U P E 1
C95 C 0.8529(5) 0.6952(6) 0.08001(19) 0.109(3) Uani 0.649(7) 1 d D U P E 1
H95A H 0.815020 0.645417 0.089612 0.131 Uiso 0.649(7) 1 calc R U P E 1
H95B H 0.807071 0.730721 0.062932 0.131 Uiso 0.649(7) 1 calc R U P E 1
C96 C 0.9213(8) 0.6460(8) 0.0625(2) 0.096(3) Uani 0.649(7) 1 d D U P E 1
H96A H 0.970217 0.613477 0.078951 0.144 Uiso 0.649(7) 1 calc R U P E 1
H96B H 0.952858 0.692914 0.049800 0.144 Uiso 0.649(7) 1 calc R U P E 1
H96C H 0.886783 0.598451 0.046958 0.144 Uiso 0.649(7) 1 calc R U P E 1
C91' C 1.0467(18) 0.975(2) 0.1170(12) 0.148(8) Uiso 0.351(7) 1 d D U P E 2
H91F H 1.055592 1.044453 0.118084 0.222 Uiso 0.351(7) 1 calc R U P E 2
H91G H 1.086897 0.944613 0.136513 0.222 Uiso 0.351(7) 1 calc R U P E 2
H91H H 1.065835 0.950050 0.096238 0.222 Uiso 0.351(7) 1 calc R U P E 2
C92' C 0.9450(13) 0.9516(10) 0.1170(5) 0.144(7) Uiso 0.351(7) 1 d D U P E 2
H91D H 0.906807 0.985934 0.097712 0.173 Uiso 0.351(7) 1 calc R U P E 2
H91E H 0.927712 0.980538 0.137686 0.173 Uiso 0.351(7) 1 calc R U P E 2
C93' C 0.9094(11) 0.8510(9) 0.1155(4) 0.111(5) Uiso 0.351(7) 1 d D U P E 2
H93C H 0.929894 0.822781 0.138197 0.134 Uiso 0.351(7) 1 calc R U P E 2
H93D H 0.837834 0.853868 0.111684 0.134 Uiso 0.351(7) 1 calc R U P E 2
C94' C 0.9369(11) 0.7816(9) 0.0908(4) 0.101(5) Uiso 0.351(7) 1 d D U P E 2
H94C H 0.927614 0.816302 0.069058 0.121 Uiso 0.351(7) 1 calc R U P E 2
H94D H 1.007605 0.772319 0.097429 0.121 Uiso 0.351(7) 1 calc R U P E 2
C95' C 0.8981(15) 0.6883(11) 0.0833(6) 0.132(7) Uiso 0.351(7) 1 d D U P E 2
H95C H 0.828170 0.697558 0.074804 0.159 Uiso 0.351(7) 1 calc R U P E 2
H95D H 0.902632 0.654737 0.105207 0.159 Uiso 0.351(7) 1 calc R U P E 2
C96' C 0.933(2) 0.6186(16) 0.0600(7) 0.124(7) Uiso 0.351(7) 1 d D U P E 2
H96D H 0.894365 0.559508 0.059054 0.186 Uiso 0.351(7) 1 calc R U P E 2
H96E H 0.925860 0.646826 0.037391 0.186 Uiso 0.351(7) 1 calc R U P E 2
H96F H 1.001070 0.603574 0.068100 0.186 Uiso 0.351(7) 1 calc R U P E 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
Rh1 C61' 1.721(9) . ?
Rh1 C60 1.737(5) . ?
Rh1 C60' 1.903(10) . ?
Rh1 C61 1.920(6) . ?
Rh1 C62 2.274(2) . ?
Rh1 C65 2.275(3) . ?
Rh1 C66 2.294(3) . ?
Rh1 C64 2.301(3) . ?
Rh1 C63 2.309(3) . ?
Mg1 O60 1.9754(17) . ?
Mg1 N3 2.0367(19) . ?
Mg1 N1 2.0424(18) . ?
Mg1 Mg2 3.5023(10) . ?
Mg2 O61 1.9325(17) . ?
Mg2 N31 2.0355(17) . ?
Mg2 N33 2.0410(18) . ?
N1 C1 1.327(3) . ?
N1 C6 1.440(3) . ?
C1 C2 1.397(3) . ?
C1 C4 1.522(3) . ?
C2 C3 1.403(3) . ?
C3 N3 1.332(3) . ?
C3 C5 1.517(3) . ?
N3 C18 1.449(3) . ?
C6 C11 1.404(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.385(3) . ?
C7 C12' 1.525(12) . ?
C7 C12 1.534(6) . ?
C8 C9 1.375(4) . ?
C9 C10 1.383(3) . ?
C10 C11 1.385(3) . ?
C11 C15 1.523(3) . ?
C12 C13 1.528(8) . ?
C12 C14 1.529(8) . ?
C12' C13' 1.504(12) . ?
C12' C14' 1.525(11) . ?
C15 C17 1.522(3) . ?
C15 C16 1.528(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.400(4) . ?
C19 C24 1.516(5) . ?
C19 C24' 1.537(13) . ?
C20 C21 1.367(4) . ?
C21 C22 1.353(4) . ?
C22 C23 1.392(4) . ?
C23 C27 1.518(5) . ?
C23 C27' 1.522(17) . ?
C24 C26 1.511(7) . ?
C24 C25 1.529(7) . ?
C24' C26' 1.504(13) . ?
C24' C25' 1.549(13) . ?
C27 C28 1.522(6) . ?
C27 C29 1.535(7) . ?
C27' C28' 1.521(15) . ?
C27' C29' 1.527(16) . ?
N31 C31 1.333(3) . ?
N31 C36 1.442(3) . ?
C31 C32 1.403(3) . ?
C31 C34 1.515(3) . ?
C32 C33 1.399(3) . ?
C33 N33 1.327(3) . ?
C33 C35 1.518(3) . ?
N33 C48 1.444(3) . ?
C36 C37 1.406(3) . ?
C36 C41 1.409(3) . ?
C37 C38 1.390(3) . ?
C37 C42 1.518(3) . ?
C38 C39 1.376(4) . ?
C39 C40 1.376(3) . ?
C40 C41 1.392(3) . ?
C41 C45 1.519(3) . ?
C42 C44 1.528(3) . ?
C42 C43 1.540(3) . ?
C45 C47 1.527(3) . ?
C45 C46 1.538(3) . ?
C48 C49 1.403(3) . ?
C48 C53 1.404(3) . ?
C49 C50 1.389(3) . ?
C49 C54 1.519(3) . ?
C50 C51 1.370(4) . ?
C51 C52 1.369(4) . ?
C52 C53 1.391(3) . ?
C53 C57 1.523(3) . ?
C54 C55 1.515(4) . ?
C54 C56 1.520(4) . ?
C57 C58 1.515(4) . ?
C57 C59 1.530(4) . ?
C60 O60 1.222(5) . ?
C61 O61 1.270(5) . ?
C60' O60 1.247(9) . ?
C61' O61 1.226(9) . ?
C62 C66 1.410(4) . ?
C62 C63 1.419(4) . ?
C62 C67 1.512(4) . ?
C63 C64 1.399(4) . ?
C63 C68 1.506(5) . ?
C64 C65 1.428(5) . ?
C64 C69 1.509(5) . ?
C65 C66 1.411(4) . ?
C65 C70 1.511(4) . ?
C66 C71 1.498(4) . ?
C81 C82 1.490(5) . ?
C82 C83 1.468(5) . ?
C83 C83 1.507(6) 3_666 ?
C91 C92 1.499(11) . ?
C92 C93 1.524(8) . ?
C93 C94 1.498(7) . ?
C94 C95 1.501(8) . ?
C95 C96 1.453(9) . ?
C91' C92' 1.462(14) . ?
C92' C93' 1.483(12) . ?
C93' C94' 1.482(12) . ?
C94' C95' 1.420(12) . ?
C95' C96' 1.489(13) . ?

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
C61' Rh1 C60' 86.4(4) . . ?
C60 Rh1 C61 88.4(2) . . ?
C61' Rh1 C62 174.0(4) . . ?
C60 Rh1 C62 114.3(3) . . ?
C60' Rh1 C62 98.6(4) . . ?
C61 Rh1 C62 156.6(3) . . ?
C61' Rh1 C65 114.4(5) . . ?
C60 Rh1 C65 163.3(2) . . ?
C60' Rh1 C65 154.8(4) . . ?
C61 Rh1 C65 96.7(3) . . ?
C62 Rh1 C65 59.93(10) . . ?
C61' Rh1 C66 138.3(4) . . ?
C60 Rh1 C66 129.8(2) . . ?
C60' Rh1 C66 118.9(4) . . ?
C61 Rh1 C66 124.6(2) . . ?
C62 Rh1 C66 35.96(10) . . ?
C65 Rh1 C66 35.96(11) . . ?
C61' Rh1 C64 117.3(5) . . ?
C60 Rh1 C64 157.4(2) . . ?
C60' Rh1 C64 145.9(4) . . ?
C61 Rh1 C64 101.2(3) . . ?
C62 Rh1 C64 59.77(11) . . ?
C65 Rh1 C64 36.36(12) . . ?
C66 Rh1 C64 60.10(12) . . ?
C61' Rh1 C63 144.4(4) . . ?
C60 Rh1 C63 126.3(3) . . ?
C60' Rh1 C63 111.7(4) . . ?
C61 Rh1 C63 133.0(2) . . ?
C62 Rh1 C63 36.05(11) . . ?
C65 Rh1 C63 59.74(12) . . ?
C66 Rh1 C63 59.87(11) . . ?
C64 Rh1 C63 35.33(11) . . ?
O60 Mg1 N3 103.22(8) . . ?
O60 Mg1 N1 126.76(8) . . ?
N3 Mg1 N1 93.65(8) . . ?
O60 Mg1 Mg2 83.83(6) . . ?
N3 Mg1 Mg2 130.61(6) . . ?
N1 Mg1 Mg2 121.25(6) . . ?
O61 Mg2 N31 121.51(8) . . ?
O61 Mg2 N33 105.44(8) . . ?
N31 Mg2 N33 94.24(7) . . ?
O61 Mg2 Mg1 86.78(6) . . ?
N31 Mg2 Mg1 121.28(5) . . ?
N33 Mg2 Mg1 129.16(5) . . ?
C1 N1 C6 118.74(18) . . ?
C1 N1 Mg1 120.69(15) . . ?
C6 N1 Mg1 120.57(13) . . ?
N1 C1 C2 125.1(2) . . ?
N1 C1 C4 120.4(2) . . ?
C2 C1 C4 114.5(2) . . ?
C1 C2 C3 129.5(2) . . ?
N3 C3 C2 123.6(2) . . ?
N3 C3 C5 120.7(2) . . ?
C2 C3 C5 115.6(2) . . ?
C3 N3 C18 117.43(19) . . ?
C3 N3 Mg1 121.68(15) . . ?
C18 N3 Mg1 120.80(14) . . ?
C11 C6 C7 120.5(2) . . ?
C11 C6 N1 120.57(19) . . ?
C7 C6 N1 118.91(19) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C12' 116.7(6) . . ?
C6 C7 C12' 124.2(7) . . ?
C8 C7 C12 121.5(4) . . ?
C6 C7 C12 119.7(4) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C9 C10 119.1(2) . . ?
C9 C10 C11 122.0(2) . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C15 119.1(2) . . ?
C6 C11 C15 122.7(2) . . ?
C13 C12 C14 109.9(5) . . ?
C13 C12 C7 108.8(6) . . ?
C14 C12 C7 111.9(5) . . ?
C13' C12' C7 116.9(10) . . ?
C13' C12' C14' 111.4(10) . . ?
C7 C12' C14' 109.1(9) . . ?
C17 C15 C11 112.4(2) . . ?
C17 C15 C16 109.0(2) . . ?
C11 C15 C16 111.3(2) . . ?
C19 C18 C23 121.6(2) . . ?
C19 C18 N3 120.1(2) . . ?
C23 C18 N3 118.2(2) . . ?
C18 C19 C20 117.5(2) . . ?
C18 C19 C24 121.2(3) . . ?
C20 C19 C24 121.1(3) . . ?
C18 C19 C24' 122.7(8) . . ?
C20 C19 C24' 118.9(8) . . ?
C21 C20 C19 121.4(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 121.8(3) . . ?
C22 C23 C18 117.6(3) . . ?
C22 C23 C27 119.7(3) . . ?
C18 C23 C27 122.7(3) . . ?
C22 C23 C27' 120.5(13) . . ?
C18 C23 C27' 121.8(13) . . ?
C26 C24 C19 107.0(5) . . ?
C26 C24 C25 109.9(5) . . ?
C19 C24 C25 113.2(5) . . ?
C26' C24' C19 119.4(13) . . ?
C26' C24' C25' 110.7(11) . . ?
C19 C24' C25' 108.7(11) . . ?
C23 C27 C28 111.7(5) . . ?
C23 C27 C29 110.2(5) . . ?
C28 C27 C29 110.0(4) . . ?
C23 C27' C28' 115(2) . . ?
C23 C27' C29' 117(2) . . ?
C28' C27' C29' 108.4(15) . . ?
C31 N31 C36 117.76(16) . . ?
C31 N31 Mg2 121.35(14) . . ?
C36 N31 Mg2 120.78(12) . . ?
N31 C31 C32 123.76(18) . . ?
N31 C31 C34 120.51(19) . . ?
C32 C31 C34 115.68(18) . . ?
C33 C32 C31 130.14(19) . . ?
N33 C33 C32 124.4(2) . . ?
N33 C33 C35 120.34(19) . . ?
C32 C33 C35 115.22(19) . . ?
C33 N33 C48 118.31(18) . . ?
C33 N33 Mg2 120.76(14) . . ?
C48 N33 Mg2 120.74(14) . . ?
C37 C36 C41 120.7(2) . . ?
C37 C36 N31 119.46(18) . . ?
C41 C36 N31 119.84(18) . . ?
C38 C37 C36 118.2(2) . . ?
C38 C37 C42 119.0(2) . . ?
C36 C37 C42 122.85(19) . . ?
C39 C38 C37 121.8(2) . . ?
C40 C39 C38 119.4(2) . . ?
C39 C40 C41 121.6(2) . . ?
C40 C41 C36 118.2(2) . . ?
C40 C41 C45 119.2(2) . . ?
C36 C41 C45 122.54(19) . . ?
C37 C42 C44 112.2(2) . . ?
C37 C42 C43 110.9(2) . . ?
C44 C42 C43 109.3(2) . . ?
C41 C45 C47 110.7(2) . . ?
C41 C45 C46 111.9(2) . . ?
C47 C45 C46 110.2(2) . . ?
C49 C48 C53 121.1(2) . . ?
C49 C48 N33 119.70(19) . . ?
C53 C48 N33 119.22(19) . . ?
C50 C49 C48 118.1(2) . . ?
C50 C49 C54 120.0(2) . . ?
C48 C49 C54 121.9(2) . . ?
C51 C50 C49 121.3(2) . . ?
C52 C51 C50 120.3(2) . . ?
C51 C52 C53 121.1(2) . . ?
C52 C53 C48 118.1(2) . . ?
C52 C53 C57 119.4(2) . . ?
C48 C53 C57 122.5(2) . . ?
C55 C54 C49 111.2(2) . . ?
C55 C54 C56 110.1(2) . . ?
C49 C54 C56 113.3(2) . . ?
C58 C57 C53 110.7(2) . . ?
C58 C57 C59 110.0(2) . . ?
C53 C57 C59 113.2(2) . . ?
O60 C60 Rh1 179.7(7) . . ?
O61 C61 Rh1 134.0(7) . . ?
O60 C60' Rh1 139.0(11) . . ?
O61 C61' Rh1 179.2(8) . . ?
C60 O60 Mg1 139.6(4) . . ?
C60' O60 Mg1 161.8(6) . . ?
C61' O61 Mg2 137.7(7) . . ?
C61 O61 Mg2 160.0(4) . . ?
C66 C62 C63 108.6(3) . . ?
C66 C62 C67 125.4(3) . . ?
C63 C62 C67 125.8(3) . . ?
C66 C62 Rh1 72.78(14) . . ?
C63 C62 Rh1 73.32(15) . . ?
C67 C62 Rh1 124.65(19) . . ?
C64 C63 C62 108.0(3) . . ?
C64 C63 C68 125.4(4) . . ?
C62 C63 C68 126.6(3) . . ?
C64 C63 Rh1 72.00(17) . . ?
C62 C63 Rh1 70.63(15) . . ?
C68 C63 Rh1 125.4(2) . . ?
C63 C64 C65 107.7(3) . . ?
C63 C64 C69 126.5(4) . . ?
C65 C64 C69 125.6(4) . . ?
C63 C64 Rh1 72.66(17) . . ?
C65 C64 Rh1 70.86(17) . . ?
C69 C64 Rh1 126.0(2) . . ?
C66 C65 C64 108.3(3) . . ?
C66 C65 C70 125.6(4) . . ?
C64 C65 C70 125.9(4) . . ?
C66 C65 Rh1 72.73(15) . . ?
C64 C65 Rh1 72.78(16) . . ?
C70 C65 Rh1 124.7(2) . . ?
C62 C66 C65 107.3(3) . . ?
C62 C66 C71 125.5(3) . . ?
C65 C66 C71 127.1(3) . . ?
C62 C66 Rh1 71.25(15) . . ?
C65 C66 Rh1 71.31(15) . . ?
C71 C66 Rh1 125.1(2) . . ?
C83 C82 C81 117.2(3) . . ?
C82 C83 C83 118.3(4) . 3_666 ?
C91 C92 C93 113.5(9) . . ?
C94 C93 C92 112.2(6) . . ?
C93 C94 C95 116.2(5) . . ?
C96 C95 C94 119.1(6) . . ?
C91' C92' C93' 121.8(14) . . ?
C94' C93' C92' 121.2(12) . . ?
C95' C94' C93' 127.1(14) . . ?
C94' C95' C96' 125.1(16) . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.049


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 2116010'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H126 Cr Mg3 N6 O5, 2(C6 H14)'
_chemical_formula_sum            'C104 H154 Cr Mg3 N6 O5'
_chemical_formula_weight         1693.25

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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.4330(2)
_cell_length_b                   17.40489(18)
_cell_length_c                   30.8931(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.4115(12)
_cell_angle_gamma                90
_cell_volume                     10383.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7336
_cell_measurement_theta_min      3.5850
_cell_measurement_theta_max      73.1110

_exptl_crystal_description       'blocky needles'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             3680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.469
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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            34761
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.472
_diffrn_reflns_theta_max         73.465
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             19933
_reflns_number_gt                13294
_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, 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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)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         19933
_refine_ls_number_parameters     1148
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
Cr1 Cr 0.78459(2) 0.65196(2) 0.39805(2) 0.03964(11) Uani 1 1 d . . . . .
Mg1 Mg 0.88763(4) 0.85615(4) 0.33229(3) 0.03564(18) Uani 1 1 d . . . . .
Mg2 Mg 0.71029(4) 0.82365(4) 0.29089(3) 0.03424(18) Uani 1 1 d . . . . .
Mg3 Mg 0.77955(4) 0.49717(5) 0.44479(3) 0.03883(19) Uani 1 1 d . . . . .
H1 H 0.7988(12) 0.8560(13) 0.3040(8) 0.021(5) Uiso 1 1 d . . . . .
N1 N 0.95825(10) 0.88041(11) 0.29038(7) 0.0378(4) Uani 1 1 d . . . . .
C1 C 0.99611(14) 0.94448(15) 0.29454(10) 0.0456(6) Uani 1 1 d . . . . .
C2 C 0.99651(15) 0.99597(16) 0.32953(10) 0.0505(7) Uani 1 1 d . . . . .
H2A H 1.017424 1.044330 0.325300 0.061 Uiso 1 1 calc R U . . .
C3 C 0.97063(16) 0.98666(15) 0.36984(10) 0.0484(7) Uani 1 1 d . . . . .
N3 N 0.93062(12) 0.92909(12) 0.37920(8) 0.0434(5) Uani 1 1 d . . . . .
C4 C 1.04327(19) 0.9647(2) 0.26073(13) 0.0675(9) Uani 1 1 d . . . . .
H4A H 1.084814 0.932414 0.264809 0.101 Uiso 1 1 calc R U . . .
H4B H 1.056634 1.018866 0.263772 0.101 Uiso 1 1 calc R U . . .
H4C H 1.019033 0.955896 0.231594 0.101 Uiso 1 1 calc R U . . .
C5 C 0.9936(2) 1.0466(2) 0.40443(12) 0.0705(10) Uani 1 1 d . . . . .
H5A H 0.959431 1.049531 0.425432 0.106 Uiso 1 1 calc R U . . .
H5B H 0.997415 1.096768 0.390531 0.106 Uiso 1 1 calc R U . . .
H5C H 1.038691 1.031940 0.419579 0.106 Uiso 1 1 calc R U . . .
C6 C 0.96540(13) 0.83023(14) 0.25409(9) 0.0398(6) Uani 1 1 d . . . . .
C7 C 1.01029(14) 0.76660(16) 0.25996(12) 0.0509(7) Uani 1 1 d . . . . .
C8 C 1.01592(16) 0.71880(17) 0.22410(13) 0.0595(9) Uani 1 1 d . . . . .
H8A H 1.046537 0.676118 0.227306 0.071 Uiso 1 1 calc R U . . .
C9 C 0.97860(17) 0.73179(18) 0.18455(12) 0.0581(8) Uani 1 1 d . . . . .
H9A H 0.983790 0.698951 0.160570 0.070 Uiso 1 1 calc R U . . .
C10 C 0.93339(17) 0.79299(17) 0.17988(11) 0.0536(7) Uani 1 1 d . . . . .
H10A H 0.906825 0.801268 0.152551 0.064 Uiso 1 1 calc R U . . .
C11 C 0.92565(14) 0.84297(15) 0.21414(9) 0.0441(6) Uani 1 1 d . . . . .
C12 C 1.05115(18) 0.7490(2) 0.30340(14) 0.0691(10) Uani 1 1 d . . . . .
H12A H 1.036547 0.786653 0.325070 0.083 Uiso 1 1 calc R U . . .
C13 C 1.0358(3) 0.6690(3) 0.31946(18) 0.1054(17) Uani 1 1 d . . . . .
H13A H 1.046670 0.630889 0.297863 0.158 Uiso 1 1 calc R U . . .
H13B H 0.986714 0.665282 0.323707 0.158 Uiso 1 1 calc R U . . .
H13C H 1.064223 0.659158 0.347153 0.158 Uiso 1 1 calc R U . . .
C14 C 1.1279(3) 0.7592(5) 0.3017(3) 0.153(3) Uani 1 1 d . . . . .
H14A H 1.143761 0.723258 0.280523 0.230 Uiso 1 1 calc R U . . .
H14B H 1.152632 0.749012 0.330564 0.230 Uiso 1 1 calc R U . . .
H14C H 1.137236 0.812001 0.292993 0.230 Uiso 1 1 calc R U . . .
C15 C 0.87409(16) 0.90889(16) 0.20700(10) 0.0498(7) Uani 1 1 d . . . . .
H15A H 0.874168 0.938064 0.234892 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8943(2) 0.9637(2) 0.17182(16) 0.0866(13) Uani 1 1 d . . . . .
H16A H 0.941808 0.981809 0.179731 0.130 Uiso 1 1 calc R U . . .
H16B H 0.862657 1.007663 0.169349 0.130 Uiso 1 1 calc R U . . .
H16C H 0.891480 0.936629 0.143856 0.130 Uiso 1 1 calc R U . . .
C17 C 0.80156(17) 0.8802(2) 0.19335(12) 0.0604(8) Uani 1 1 d . . . . .
H17A H 0.800913 0.850909 0.166224 0.091 Uiso 1 1 calc R U . . .
H17B H 0.769960 0.924070 0.188751 0.091 Uiso 1 1 calc R U . . .
H17C H 0.786756 0.847070 0.216224 0.091 Uiso 1 1 calc R U . . .
C18 C 0.92102(16) 0.91342(15) 0.42392(9) 0.0479(7) Uani 1 1 d . . . . .
C19 C 0.85789(18) 0.92946(17) 0.43919(10) 0.0536(7) Uani 1 1 d . . . . .
C20 C 0.8483(2) 0.9077(2) 0.48186(11) 0.0635(9) Uani 1 1 d . . . . .
H20A H 0.805603 0.918563 0.492813 0.076 Uiso 1 1 calc R U . . .
C21 C 0.9001(2) 0.87066(19) 0.50806(11) 0.0658(9) Uani 1 1 d . . . . .
H21A H 0.892552 0.855645 0.536726 0.079 Uiso 1 1 calc R U . . .
C22 C 0.9622(2) 0.85545(18) 0.49294(11) 0.0635(9) Uani 1 1 d . . . . .
H22A H 0.997596 0.830461 0.511516 0.076 Uiso 1 1 calc R U . . .
C23 C 0.97491(17) 0.87595(17) 0.45063(11) 0.0550(7) Uani 1 1 d . . . . .
C24 C 0.79989(18) 0.97013(19) 0.41130(11) 0.0606(8) Uani 1 1 d . . . . .
H24A H 0.810457 0.967226 0.380399 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7970(3) 1.0545(2) 0.4234(2) 0.1056(18) Uani 1 1 d . . . . .
H25A H 0.782876 1.059392 0.452695 0.158 Uiso 1 1 calc R U . . .
H25B H 0.763478 1.080950 0.402455 0.158 Uiso 1 1 calc R U . . .
H25C H 0.842902 1.077554 0.422693 0.158 Uiso 1 1 calc R U . . .
C26 C 0.7295(2) 0.9341(2) 0.41325(15) 0.0821(12) Uani 1 1 d . . . . .
H26A H 0.732467 0.878685 0.408205 0.123 Uiso 1 1 calc R U . . .
H26B H 0.696167 0.957023 0.390801 0.123 Uiso 1 1 calc R U . . .
H26C H 0.714396 0.943296 0.442019 0.123 Uiso 1 1 calc R U . . .
C27 C 1.04419(18) 0.8568(2) 0.43519(13) 0.0667(9) Uani 1 1 d . . . . .
H27A H 1.045772 0.881390 0.406052 0.080 Uiso 1 1 calc R U . . .
C28 C 1.0535(2) 0.7703(2) 0.42980(16) 0.0782(11) Uani 1 1 d . . . . .
H28A H 1.053534 0.744989 0.458154 0.117 Uiso 1 1 calc R U . . .
H28B H 1.097595 0.760279 0.418229 0.117 Uiso 1 1 calc R U . . .
H28C H 1.015372 0.750020 0.409578 0.117 Uiso 1 1 calc R U . . .
C29 C 1.1049(2) 0.8887(3) 0.4661(2) 0.1141(19) Uani 1 1 d . . . . .
H29A H 1.098885 0.944167 0.469708 0.171 Uiso 1 1 calc R U . . .
H29B H 1.148439 0.878902 0.453904 0.171 Uiso 1 1 calc R U . . .
H29C H 1.105972 0.863374 0.494536 0.171 Uiso 1 1 calc R U . . .
N31 N 0.64940(11) 0.91349(11) 0.26829(7) 0.0375(4) Uani 1 1 d . . . . .
C31 C 0.61803(13) 0.91320(15) 0.22797(9) 0.0403(6) Uani 1 1 d . . . . .
C32 C 0.61695(14) 0.85077(16) 0.19881(9) 0.0443(6) Uani 1 1 d . . . . .
H32A H 0.601242 0.862421 0.169318 0.053 Uiso 1 1 calc R U . . .
C33 C 0.63580(13) 0.77375(15) 0.20715(9) 0.0422(6) Uani 1 1 d . . . . .
N33 N 0.66830(10) 0.74855(11) 0.24452(7) 0.0386(5) Uani 1 1 d . . . . .
C34 C 0.57848(17) 0.98301(18) 0.20958(11) 0.0567(8) Uani 1 1 d . . . . .
H34A H 0.545280 0.998923 0.229504 0.085 Uiso 1 1 calc R U . . .
H34B H 0.553583 0.970233 0.181146 0.085 Uiso 1 1 calc R U . . .
H34C H 0.610979 1.025072 0.206194 0.085 Uiso 1 1 calc R U . . .
C35 C 0.61555(19) 0.71810(19) 0.17013(11) 0.0638(9) Uani 1 1 d . . . . .
H35A H 0.657399 0.695962 0.160166 0.096 Uiso 1 1 calc R U . . .
H35B H 0.589195 0.745453 0.145976 0.096 Uiso 1 1 calc R U . . .
H35C H 0.586973 0.676915 0.180324 0.096 Uiso 1 1 calc R U . . .
C36 C 0.63978(14) 0.97947(14) 0.29531(9) 0.0417(6) Uani 1 1 d . . . . .
C37 C 0.58853(16) 0.97589(18) 0.32400(10) 0.0511(7) Uani 1 1 d . . . . .
C38 C 0.57760(19) 1.0408(2) 0.34878(12) 0.0629(9) Uani 1 1 d . . . . .
H38A H 0.541686 1.040165 0.367264 0.076 Uiso 1 1 calc R U . . .
C39 C 0.6176(2) 1.1055(2) 0.34707(12) 0.0679(9) Uani 1 1 d . . . . .
H39A H 0.609195 1.149060 0.364257 0.081 Uiso 1 1 calc R U . . .
C40 C 0.66987(19) 1.10730(17) 0.32042(11) 0.0601(8) Uani 1 1 d . . . . .
H40A H 0.698045 1.151832 0.319969 0.072 Uiso 1 1 calc R U . . .
C41 C 0.68216(16) 1.04444(15) 0.29395(10) 0.0479(6) Uani 1 1 d . . . . .
C42 C 0.54542(17) 0.9036(2) 0.32825(12) 0.0611(8) Uani 1 1 d . . . . .
H42A H 0.572017 0.860416 0.316765 0.073 Uiso 1 1 calc R U . . .
C43 C 0.5363(3) 0.8831(3) 0.37459(15) 0.0957(14) Uani 1 1 d . . . . .
H43A H 0.509753 0.923562 0.387280 0.144 Uiso 1 1 calc R U . . .
H43B H 0.581812 0.878177 0.391521 0.144 Uiso 1 1 calc R U . . .
H43C H 0.511352 0.834247 0.375127 0.144 Uiso 1 1 calc R U . . .
C44 C 0.4776(3) 0.9063(4) 0.3006(2) 0.131(3) Uani 1 1 d . . . . .
H44A H 0.451800 0.858887 0.304675 0.197 Uiso 1 1 calc R U . . .
H44B H 0.485421 0.911124 0.269947 0.197 Uiso 1 1 calc R U . . .
H44C H 0.450843 0.950490 0.309044 0.197 Uiso 1 1 calc R U . . .
C45 C 0.73972(18) 1.04984(17) 0.26490(11) 0.0576(8) Uani 1 1 d . . . . .
H45A H 0.740869 1.000374 0.248530 0.069 Uiso 1 1 calc R U . . .
C46 C 0.81056(19) 1.0613(2) 0.29061(13) 0.0682(9) Uani 1 1 d . . . . .
H46A H 0.846241 1.061667 0.270564 0.102 Uiso 1 1 calc R U . . .
H46B H 0.819711 1.019269 0.311570 0.102 Uiso 1 1 calc R U . . .
H46C H 0.811286 1.110352 0.306236 0.102 Uiso 1 1 calc R U . . .
C47 C 0.7271(3) 1.1155(3) 0.23122(16) 0.0990(15) Uani 1 1 d . . . . .
H47A H 0.729697 1.165036 0.246368 0.148 Uiso 1 1 calc R U . . .
H47B H 0.681166 1.109492 0.214961 0.148 Uiso 1 1 calc R U . . .
H47C H 0.762498 1.113480 0.210997 0.148 Uiso 1 1 calc R U . . .
C48 C 0.66865(13) 0.66617(14) 0.25118(9) 0.0408(6) Uani 1 1 d . . . . .
C49 C 0.72159(14) 0.62074(15) 0.23757(10) 0.0452(6) Uani 1 1 d . . . . .
C50 C 0.71736(16) 0.54134(16) 0.24239(11) 0.0535(7) Uani 1 1 d . . . . .
H50A H 0.752584 0.509669 0.232939 0.064 Uiso 1 1 calc R U . . .
C51 C 0.66325(16) 0.50785(16) 0.26054(12) 0.0570(8) Uani 1 1 d . . . . .
H51A H 0.660581 0.453543 0.262916 0.068 Uiso 1 1 calc R U . . .
C52 C 0.61314(16) 0.55352(17) 0.27520(12) 0.0585(8) Uani 1 1 d . . . . .
H52A H 0.576426 0.530203 0.288315 0.070 Uiso 1 1 calc R U . . .
C53 C 0.61480(14) 0.63341(16) 0.27133(11) 0.0491(7) Uani 1 1 d . . . . .
C54 C 0.78389(15) 0.65663(16) 0.22003(10) 0.0499(7) Uani 1 1 d . . . . .
H54A H 0.771334 0.710674 0.211462 0.060 Uiso 1 1 calc R U . . .
C55 C 0.8063(2) 0.6162(2) 0.17991(12) 0.0672(9) Uani 1 1 d . . . . .
H55A H 0.823829 0.564808 0.188080 0.101 Uiso 1 1 calc R U . . .
H55B H 0.842882 0.646131 0.168383 0.101 Uiso 1 1 calc R U . . .
H55C H 0.766523 0.611738 0.157575 0.101 Uiso 1 1 calc R U . . .
C56 C 0.84362(16) 0.6601(2) 0.25629(12) 0.0597(8) Uani 1 1 d . . . . .
H56A H 0.857732 0.607778 0.265041 0.090 Uiso 1 1 calc R U . . .
H56B H 0.828805 0.687562 0.281340 0.090 Uiso 1 1 calc R U . . .
H56C H 0.882804 0.687125 0.245839 0.090 Uiso 1 1 calc R U . . .
C57 C 0.55883(16) 0.68195(19) 0.28816(14) 0.0634(9) Uani 1 1 d . . . . .
H57A H 0.577343 0.735468 0.291642 0.076 Uiso 1 1 calc R U . . .
C58 C 0.5414(2) 0.6556(2) 0.33321(15) 0.0810(12) Uani 1 1 d . . . . .
H58A H 0.509215 0.692214 0.344195 0.121 Uiso 1 1 calc R U . . .
H58B H 0.584023 0.653284 0.353406 0.121 Uiso 1 1 calc R U . . .
H58C H 0.520013 0.604620 0.330722 0.121 Uiso 1 1 calc R U . . .
C59 C 0.49376(17) 0.6857(2) 0.25567(17) 0.0831(13) Uani 1 1 d . . . . .
H59A H 0.478051 0.633433 0.247956 0.125 Uiso 1 1 calc R U . . .
H59B H 0.504166 0.712815 0.229374 0.125 Uiso 1 1 calc R U . . .
H59C H 0.457271 0.713163 0.268790 0.125 Uiso 1 1 calc R U . . .
C60 C 0.84754(14) 0.71523(15) 0.38131(10) 0.0433(6) Uani 1 1 d . . . . .
O60 O 0.88541(10) 0.75923(11) 0.36588(7) 0.0522(5) Uani 1 1 d . . . . .
C61 C 0.73083(14) 0.71860(15) 0.36786(9) 0.0420(6) Uani 1 1 d . . . . .
O61 O 0.69939(10) 0.76766(11) 0.34598(7) 0.0476(4) Uani 1 1 d . . . . .
C62 C 0.77337(18) 0.70882(18) 0.44869(11) 0.0549(7) Uani 1 1 d . . . . .
O62 O 0.76295(17) 0.74881(15) 0.47680(8) 0.0799(8) Uani 1 1 d . . . . .
O63 O 0.84879(10) 0.55189(11) 0.41350(7) 0.0468(4) Uani 1 1 d . . . . .
C63 C 0.82154(18) 0.55066(16) 0.37118(11) 0.0538(7) Uani 1 1 d . . . . .
H63A H 0.849740 0.549147 0.347976 0.065 Uiso 1 1 calc R U . . .
O64 O 0.71820(10) 0.55617(11) 0.40071(7) 0.0488(5) Uani 1 1 d . . . . .
C64 C 0.75073(18) 0.55173(16) 0.36400(10) 0.0541(7) Uani 1 1 d . . . . .
H64A H 0.726250 0.549546 0.335633 0.065 Uiso 1 1 calc R U . . .
N71 N 0.75500(11) 0.38392(12) 0.43609(7) 0.0386(5) Uani 1 1 d . . . . .
C71 C 0.76192(13) 0.33435(15) 0.46891(10) 0.0434(6) Uani 1 1 d . . . . .
C72 C 0.78638(15) 0.35369(16) 0.51189(10) 0.0471(6) Uani 1 1 d . . . . .
H72A H 0.795198 0.311024 0.530871 0.057 Uiso 1 1 calc R U . . .
C73 C 0.80006(14) 0.42566(16) 0.53165(10) 0.0466(6) Uani 1 1 d . . . . .
N73 N 0.79670(11) 0.49233(12) 0.51049(7) 0.0415(5) Uani 1 1 d . . . . .
C74 C 0.74071(17) 0.25126(16) 0.46120(12) 0.0563(8) Uani 1 1 d . . . . .
H74A H 0.690860 0.246047 0.462860 0.084 Uiso 1 1 calc R U . . .
H74B H 0.766113 0.218784 0.483465 0.084 Uiso 1 1 calc R U . . .
H74C H 0.751438 0.235211 0.432298 0.084 Uiso 1 1 calc R U . . .
C75 C 0.8178(2) 0.4251(2) 0.58061(11) 0.0647(9) Uani 1 1 d . . . . .
H75A H 0.864385 0.446121 0.588048 0.097 Uiso 1 1 calc R U . . .
H75B H 0.816203 0.372271 0.591388 0.097 Uiso 1 1 calc R U . . .
H75C H 0.784204 0.456631 0.594086 0.097 Uiso 1 1 calc R U . . .
C76 C 0.72475(15) 0.35863(14) 0.39380(10) 0.0437(6) Uani 1 1 d . . . . .
C77 C 0.65223(16) 0.35569(17) 0.38425(11) 0.0543(7) Uani 1 1 d . . . . .
C78 C 0.6250(2) 0.33294(19) 0.34242(13) 0.0667(10) Uani 1 1 d . . . . .
H78A H 0.576199 0.330652 0.335463 0.080 Uiso 1 1 calc R U . . .
C79 C 0.6666(2) 0.31396(19) 0.31139(13) 0.0696(10) Uani 1 1 d . . . . .
H79A H 0.646862 0.297427 0.283410 0.084 Uiso 1 1 calc R U . . .
C80 C 0.7375(2) 0.31892(17) 0.32089(11) 0.0632(9) Uani 1 1 d . . . . .
H80A H 0.766147 0.306527 0.298904 0.076 Uiso 1 1 calc R U . . .
C81 C 0.76837(17) 0.34158(15) 0.36181(10) 0.0503(7) Uani 1 1 d . . . . .
C82 C 0.60358(16) 0.3777(2) 0.41758(13) 0.0652(9) Uani 1 1 d . . . . .
H82A H 0.632022 0.385507 0.446276 0.078 Uiso 1 1 calc R U . . .
C83 C 0.56697(19) 0.4540(2) 0.40446(17) 0.0814(12) Uani 1 1 d . . . . .
H83A H 0.601647 0.494469 0.402754 0.122 Uiso 1 1 calc R U . . .
H83B H 0.536242 0.468076 0.426281 0.122 Uiso 1 1 calc R U . . .
H83C H 0.539698 0.448111 0.376003 0.122 Uiso 1 1 calc R U . . .
C84 C 0.5497(2) 0.3156(3) 0.42336(18) 0.0939(14) Uani 1 1 d . . . . .
H84A H 0.519565 0.308907 0.395981 0.141 Uiso 1 1 calc R U . . .
H84B H 0.521706 0.330976 0.446402 0.141 Uiso 1 1 calc R U . . .
H84C H 0.573204 0.266975 0.431390 0.141 Uiso 1 1 calc R U . . .
C85 C 0.84675(18) 0.34703(18) 0.37135(12) 0.0588(8) Uani 1 1 d . . . . .
H85A H 0.857046 0.386877 0.394491 0.071 Uiso 1 1 calc R U . . .
C86 C 0.8783(2) 0.2715(2) 0.38926(15) 0.0780(11) Uani 1 1 d . . . . .
H86A H 0.861824 0.260440 0.417453 0.117 Uiso 1 1 calc R U . . .
H86B H 0.928879 0.275815 0.392983 0.117 Uiso 1 1 calc R U . . .
H86C H 0.864372 0.229808 0.368815 0.117 Uiso 1 1 calc R U . . .
C87 C 0.8820(2) 0.3721(2) 0.33219(15) 0.0785(11) Uani 1 1 d . . . . .
H87A H 0.880788 0.329879 0.311129 0.118 Uiso 1 1 calc R U . . .
H87B H 0.930264 0.385840 0.341677 0.118 Uiso 1 1 calc R U . . .
H87C H 0.857781 0.416759 0.318500 0.118 Uiso 1 1 calc R U . . .
C88 C 0.80336(14) 0.56337(16) 0.53465(9) 0.0440(6) Uani 1 1 d . . . . .
C89 C 0.86692(15) 0.60264(16) 0.54028(10) 0.0466(6) Uani 1 1 d . . . . .
C90 C 0.86911(17) 0.67389(17) 0.56100(10) 0.0532(7) Uani 1 1 d . . . . .
H90A H 0.911609 0.701320 0.564976 0.064 Uiso 1 1 calc R U . . .
C91 C 0.81113(19) 0.70547(19) 0.57584(10) 0.0598(8) Uani 1 1 d . . . . .
H91A H 0.813645 0.754382 0.589576 0.072 Uiso 1 1 calc R U . . .
C92 C 0.74979(18) 0.6659(2) 0.57068(11) 0.0579(8) Uani 1 1 d . . . . .
H92A H 0.710216 0.687810 0.581357 0.069 Uiso 1 1 calc R U . . .
C93 C 0.74374(16) 0.59456(19) 0.55029(10) 0.0519(7) Uani 1 1 d . . . . .
C94 C 0.93280(16) 0.57051(18) 0.52532(11) 0.0531(7) Uani 1 1 d . . . . .
H94A H 0.920508 0.522267 0.508638 0.064 Uiso 1 1 calc R U . . .
C95 C 0.98495(19) 0.5496(3) 0.56434(14) 0.0762(10) Uani 1 1 d . . . . .
H95A H 0.997670 0.595983 0.581397 0.114 Uiso 1 1 calc R U . . .
H95B H 1.026451 0.527395 0.553982 0.114 Uiso 1 1 calc R U . . .
H95C H 0.964140 0.512144 0.582657 0.114 Uiso 1 1 calc R U . . .
C96 C 0.96610(19) 0.6256(2) 0.49518(14) 0.0682(9) Uani 1 1 d . . . . .
H96A H 0.980001 0.672880 0.511055 0.102 Uiso 1 1 calc R U . . .
H96B H 0.932677 0.638045 0.470006 0.102 Uiso 1 1 calc R U . . .
H96C H 1.006944 0.601265 0.485164 0.102 Uiso 1 1 calc R U . . .
C97 C 0.67462(17) 0.5534(2) 0.54385(12) 0.0672(9) Uani 1 1 d . . . . .
H97A H 0.683427 0.498605 0.536498 0.081 Uiso 1 1 calc R U . . .
C98 C 0.6283(2) 0.5886(3) 0.50576(18) 0.1044(16) Uani 1 1 d . . . . .
H98A H 0.615788 0.641147 0.513228 0.157 Uiso 1 1 calc R U . . .
H98B H 0.586246 0.557678 0.499706 0.157 Uiso 1 1 calc R U . . .
H98C H 0.653296 0.589701 0.479895 0.157 Uiso 1 1 calc R U . . .
C99 C 0.6384(3) 0.5545(4) 0.58544(17) 0.1057(17) Uani 1 1 d . . . . .
H99A H 0.623242 0.606957 0.590977 0.159 Uiso 1 1 calc R U . . .
H99B H 0.670731 0.537001 0.610088 0.159 Uiso 1 1 calc R U . . .
H99C H 0.598131 0.520313 0.581849 0.159 Uiso 1 1 calc R U . . .
C101 C 0.2679(14) 0.8968(12) 0.3602(8) 0.189(7) Uiso 0.385(3) 1 d D U P A 1
H10B H 0.266585 0.932360 0.335494 0.284 Uiso 0.385(3) 1 calc R U P A 1
H10C H 0.220586 0.881719 0.364553 0.284 Uiso 0.385(3) 1 calc R U P A 1
H10D H 0.289787 0.922177 0.386522 0.284 Uiso 0.385(3) 1 calc R U P A 1
C102 C 0.3090(19) 0.8265(15) 0.3509(7) 0.200(7) Uiso 0.385(3) 1 d D U P A 1
H10E H 0.287454 0.800190 0.324379 0.240 Uiso 0.385(3) 1 calc R U P A 1
H10F H 0.356989 0.840843 0.346454 0.240 Uiso 0.385(3) 1 calc R U P A 1
C103 C 0.3089(13) 0.7750(14) 0.3897(9) 0.178(6) Uiso 0.385(3) 1 d D U P A 1
H10G H 0.263073 0.749950 0.389104 0.214 Uiso 0.385(3) 1 calc R U P A 1
H10H H 0.316605 0.806199 0.416603 0.214 Uiso 0.385(3) 1 calc R U P A 1
C104 C 0.3641(14) 0.7146(14) 0.3904(6) 0.178(6) Uiso 0.385(3) 1 d D U P A 1
H10I H 0.404513 0.734910 0.377214 0.214 Uiso 0.385(3) 1 calc R U P A 1
H10J H 0.346122 0.669242 0.373377 0.214 Uiso 0.385(3) 1 calc R U P A 1
C105 C 0.3853(11) 0.6919(13) 0.4370(6) 0.160(6) Uiso 0.385(3) 1 d D U P A 1
H10K H 0.389282 0.738975 0.455101 0.192 Uiso 0.385(3) 1 calc R U P A 1
H10L H 0.348254 0.659774 0.447134 0.192 Uiso 0.385(3) 1 calc R U P A 1
C106 C 0.4520(14) 0.6489(19) 0.4441(11) 0.169(7) Uiso 0.385(3) 1 d D U P A 1
H10M H 0.462135 0.636308 0.475096 0.253 Uiso 0.385(3) 1 calc R U P A 1
H10N H 0.448276 0.601396 0.426989 0.253 Uiso 0.385(3) 1 calc R U P A 1
H10O H 0.489371 0.680727 0.434969 0.253 Uiso 0.385(3) 1 calc R U P A 1
C111 C 0.2207(13) 0.9047(14) 0.3747(10) 0.176(8) Uiso 0.322(3) 1 d D U P B 2
H11A H 0.219668 0.960585 0.378549 0.264 Uiso 0.322(3) 1 calc R U P B 2
H11B H 0.217150 0.892596 0.343533 0.264 Uiso 0.322(3) 1 calc R U P B 2
H11C H 0.181757 0.881448 0.387464 0.264 Uiso 0.322(3) 1 calc R U P B 2
C112 C 0.2871(13) 0.8736(13) 0.3968(11) 0.206(8) Uiso 0.322(3) 1 d D U P B 2
H11D H 0.326169 0.898393 0.384139 0.247 Uiso 0.322(3) 1 calc R U P B 2
H11E H 0.290806 0.887253 0.428033 0.247 Uiso 0.322(3) 1 calc R U P B 2
C113 C 0.2935(12) 0.7887(13) 0.3926(11) 0.169(6) Uiso 0.322(3) 1 d D U P B 2
H11F H 0.259286 0.763645 0.409451 0.203 Uiso 0.322(3) 1 calc R U P B 2
H11G H 0.282293 0.774140 0.361687 0.203 Uiso 0.322(3) 1 calc R U P B 2
C114 C 0.3637(14) 0.7596(13) 0.4084(12) 0.159(6) Uiso 0.322(3) 1 d D U P B 2
H11H H 0.375551 0.776450 0.438902 0.191 Uiso 0.322(3) 1 calc R U P B 2
H11I H 0.397487 0.783397 0.390743 0.191 Uiso 0.322(3) 1 calc R U P B 2
C115 C 0.3714(17) 0.6739(13) 0.4064(14) 0.168(6) Uiso 0.322(3) 1 d D U P B 2
H11J H 0.376247 0.657124 0.376317 0.202 Uiso 0.322(3) 1 calc R U P B 2
H11K H 0.330476 0.648131 0.416325 0.202 Uiso 0.322(3) 1 calc R U P B 2
C116 C 0.436(2) 0.655(2) 0.4366(15) 0.186(8) Uiso 0.322(3) 1 d D U P B 2
H11L H 0.443821 0.598995 0.436564 0.280 Uiso 0.322(3) 1 calc R U P B 2
H11M H 0.476096 0.680745 0.426376 0.280 Uiso 0.322(3) 1 calc R U P B 2
H11N H 0.430572 0.671801 0.466169 0.280 Uiso 0.322(3) 1 calc R U P B 2
C121 C 0.2834(18) 0.8584(18) 0.3187(9) 0.206(10) Uiso 0.292(3) 1 d D U P C 3
H12J H 0.263765 0.910274 0.315885 0.309 Uiso 0.292(3) 1 calc R U P C 3
H12K H 0.324595 0.855565 0.303200 0.309 Uiso 0.292(3) 1 calc R U P C 3
H12L H 0.248920 0.821123 0.306204 0.309 Uiso 0.292(3) 1 calc R U P C 3
C122 C 0.303(2) 0.8403(17) 0.3661(8) 0.177(7) Uiso 0.292(3) 1 d D U P C 3
H12B H 0.261971 0.842222 0.382399 0.213 Uiso 0.292(3) 1 calc R U P C 3
H12C H 0.338193 0.876913 0.379373 0.213 Uiso 0.292(3) 1 calc R U P C 3
C123 C 0.3322(16) 0.7593(13) 0.3656(7) 0.165(7) Uiso 0.292(3) 1 d D U P C 3
H12D H 0.294567 0.721956 0.357324 0.198 Uiso 0.292(3) 1 calc R U P C 3
H12E H 0.366301 0.755635 0.344102 0.198 Uiso 0.292(3) 1 calc R U P C 3
C124 C 0.367(2) 0.7418(14) 0.4107(9) 0.152(6) Uiso 0.292(3) 1 d D U P C 3
H12F H 0.409208 0.773139 0.416562 0.183 Uiso 0.292(3) 1 calc R U P C 3
H12G H 0.335068 0.755495 0.432456 0.183 Uiso 0.292(3) 1 calc R U P C 3
C125 C 0.385(2) 0.6584(14) 0.4148(11) 0.170(7) Uiso 0.292(3) 1 d D U P C 3
H12H H 0.411190 0.643128 0.390494 0.204 Uiso 0.292(3) 1 calc R U P C 3
H12I H 0.341895 0.627427 0.412765 0.204 Uiso 0.292(3) 1 calc R U P C 3
C126 C 0.4277(17) 0.6426(17) 0.4576(9) 0.163(8) Uiso 0.292(3) 1 d D U P C 3
H12M H 0.439075 0.587738 0.459683 0.244 Uiso 0.292(3) 1 calc R U P C 3
H12N H 0.470550 0.672678 0.459386 0.244 Uiso 0.292(3) 1 calc R U P C 3
H12O H 0.401353 0.657000 0.481626 0.244 Uiso 0.292(3) 1 calc R U P C 3
C131 C 0.4177(7) 0.9106(10) 0.5259(6) 0.131(4) Uiso 0.468(3) 1 d D U P D 1
H13L H 0.380076 0.903283 0.502345 0.196 Uiso 0.468(3) 1 calc R U P D 1
H13M H 0.406932 0.882864 0.551869 0.196 Uiso 0.468(3) 1 calc R U P D 1
H13N H 0.422836 0.965497 0.532559 0.196 Uiso 0.468(3) 1 calc R U P D 1
C132 C 0.4850(8) 0.8799(13) 0.5116(6) 0.153(5) Uiso 0.468(3) 1 d D U P D 1
H13D H 0.478619 0.824850 0.504104 0.184 Uiso 0.468(3) 1 calc R U P D 1
H13E H 0.494495 0.907335 0.484829 0.184 Uiso 0.468(3) 1 calc R U P D 1
C133 C 0.5474(7) 0.8879(15) 0.5452(6) 0.168(5) Uiso 0.468(3) 1 d D U P D 1
H13F H 0.551279 0.941724 0.555588 0.202 Uiso 0.468(3) 1 calc R U P D 1
H13G H 0.541609 0.854534 0.570538 0.202 Uiso 0.468(3) 1 calc R U P D 1
C134 C 0.6124(8) 0.8654(14) 0.5257(7) 0.190(6) Uiso 0.468(3) 1 d D U P D 1
H13H H 0.608331 0.810937 0.516569 0.228 Uiso 0.468(3) 1 calc R U P D 1
H13I H 0.615508 0.896697 0.499238 0.228 Uiso 0.468(3) 1 calc R U P D 1
C135 C 0.6785(8) 0.8751(11) 0.5556(7) 0.161(6) Uiso 0.468(3) 1 d D U P D 1
H13J H 0.669953 0.856250 0.584735 0.193 Uiso 0.468(3) 1 calc R U P D 1
H13K H 0.713608 0.840733 0.544983 0.193 Uiso 0.468(3) 1 calc R U P D 1
C136 C 0.7096(11) 0.9518(13) 0.5613(8) 0.239(9) Uiso 0.468(3) 1 d D U P D 1
H13O H 0.752057 0.948796 0.581569 0.359 Uiso 0.468(3) 1 calc R U P D 1
H13P H 0.720652 0.971171 0.533112 0.359 Uiso 0.468(3) 1 calc R U P D 1
H13Q H 0.676760 0.986772 0.573080 0.359 Uiso 0.468(3) 1 calc R U P D 1
C141 C 0.3820(8) 0.9160(11) 0.5178(6) 0.112(4) Uiso 0.371(3) 1 d D U P E 2
H14L H 0.343778 0.911306 0.494468 0.168 Uiso 0.371(3) 1 calc R U P E 2
H14M H 0.371120 0.886698 0.543283 0.168 Uiso 0.371(3) 1 calc R U P E 2
H14N H 0.388627 0.970225 0.525825 0.168 Uiso 0.371(3) 1 calc R U P E 2
C142 C 0.4466(8) 0.8854(12) 0.5026(5) 0.125(5) Uiso 0.371(3) 1 d D U P E 2
H14D H 0.455687 0.914499 0.476267 0.150 Uiso 0.371(3) 1 calc R U P E 2
H14E H 0.438239 0.831252 0.493666 0.150 Uiso 0.371(3) 1 calc R U P E 2
C143 C 0.5110(9) 0.8882(16) 0.5347(7) 0.153(5) Uiso 0.371(3) 1 d D U P E 2
H14F H 0.502490 0.864594 0.562725 0.183 Uiso 0.371(3) 1 calc R U P E 2
H14G H 0.526510 0.941892 0.539982 0.183 Uiso 0.371(3) 1 calc R U P E 2
C144 C 0.5651(10) 0.8419(15) 0.5128(8) 0.190(6) Uiso 0.371(3) 1 d D U P E 2
H14H H 0.548380 0.788731 0.507183 0.228 Uiso 0.371(3) 1 calc R U P E 2
H14I H 0.572270 0.865708 0.484509 0.228 Uiso 0.371(3) 1 calc R U P E 2
C145 C 0.6313(11) 0.8408(14) 0.5417(9) 0.198(7) Uiso 0.371(3) 1 d D U P E 2
H14J H 0.669550 0.829455 0.523975 0.238 Uiso 0.371(3) 1 calc R U P E 2
H14K H 0.629760 0.798876 0.563194 0.238 Uiso 0.371(3) 1 calc R U P E 2
C146 C 0.6464(13) 0.9152(15) 0.5655(9) 0.192(7) Uiso 0.371(3) 1 d D U P E 2
H14O H 0.690583 0.911148 0.584011 0.287 Uiso 0.371(3) 1 calc R U P E 2
H14P H 0.649098 0.956863 0.544387 0.287 Uiso 0.371(3) 1 calc R U P E 2
H14Q H 0.609287 0.926267 0.583627 0.287 Uiso 0.371(3) 1 calc R U P E 2
C151 C 0.3477(16) 0.922(2) 0.4860(13) 0.119(9) Uiso 0.161(3) 1 d D U P F 3
H15J H 0.310327 0.893849 0.469106 0.179 Uiso 0.161(3) 1 calc R U P F 3
H15K H 0.329098 0.950127 0.509674 0.179 Uiso 0.161(3) 1 calc R U P F 3
H15L H 0.367996 0.958950 0.466936 0.179 Uiso 0.161(3) 1 calc R U P F 3
C152 C 0.4019(17) 0.8676(18) 0.5045(16) 0.150(8) Uiso 0.161(3) 1 d D U P F 3
H15B H 0.419501 0.838850 0.480407 0.180 Uiso 0.161(3) 1 calc R U P F 3
H15C H 0.380647 0.830037 0.523096 0.180 Uiso 0.161(3) 1 calc R U P F 3
C153 C 0.4619(16) 0.905(3) 0.5312(13) 0.146(7) Uiso 0.161(3) 1 d D U P F 3
H15D H 0.459767 0.894536 0.562419 0.175 Uiso 0.161(3) 1 calc R U P F 3
H15E H 0.459138 0.961802 0.526939 0.175 Uiso 0.161(3) 1 calc R U P F 3
C154 C 0.5296(16) 0.876(4) 0.5178(17) 0.175(7) Uiso 0.161(3) 1 d D U P F 3
H15F H 0.528898 0.819392 0.516665 0.210 Uiso 0.161(3) 1 calc R U P F 3
H15G H 0.536048 0.895747 0.488449 0.210 Uiso 0.161(3) 1 calc R U P F 3
C155 C 0.5885(18) 0.903(4) 0.5500(17) 0.180(7) Uiso 0.161(3) 1 d D U P F 3
H15H H 0.587175 0.959416 0.552243 0.217 Uiso 0.161(3) 1 calc R U P F 3
H15I H 0.582599 0.881261 0.579069 0.217 Uiso 0.161(3) 1 calc R U P F 3
C156 C 0.6574(18) 0.879(5) 0.537(2) 0.196(8) Uiso 0.161(3) 1 d D U P F 3
H15M H 0.694137 0.897103 0.559294 0.293 Uiso 0.161(3) 1 calc R U P F 3
H15N H 0.659361 0.822478 0.535796 0.293 Uiso 0.161(3) 1 calc R U P F 3
H15O H 0.663937 0.900627 0.508973 0.293 Uiso 0.161(3) 1 calc R U P F 3


_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
Cr1 C61 1.758(3) . ?
Cr1 C60 1.766(3) . ?
Cr1 C62 1.884(3) . ?
Cr1 C64 2.104(3) . ?
Cr1 C63 2.109(3) . ?
Cr1 O64 2.1154(19) . ?
Cr1 O63 2.1645(19) . ?
Cr1 Mg3 3.0633(9) . ?
Mg1 O60 1.984(2) . ?
Mg1 N1 2.034(2) . ?
Mg1 N3 2.034(2) . ?
Mg1 Mg2 3.5844(11) . ?
Mg2 O61 1.993(2) . ?
Mg2 N31 2.037(2) . ?
Mg2 N33 2.041(2) . ?
Mg3 O63 1.986(2) . ?
Mg3 O64 1.992(2) . ?
Mg3 N73 2.022(2) . ?
Mg3 N71 2.039(2) . ?
Mg3 C63 2.668(3) . ?
Mg3 C64 2.671(3) . ?
N1 C1 1.334(3) . ?
N1 C6 1.440(3) . ?
C1 C2 1.404(4) . ?
C1 C4 1.506(4) . ?
C2 C3 1.404(4) . ?
C3 N3 1.320(4) . ?
C3 C5 1.524(4) . ?
N3 C18 1.441(4) . ?
C6 C11 1.399(4) . ?
C6 C7 1.409(4) . ?
C7 C8 1.399(5) . ?
C7 C12 1.512(5) . ?
C8 C9 1.368(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.391(4) . ?
C11 C15 1.523(4) . ?
C12 C14 1.509(6) . ?
C12 C13 1.519(6) . ?
C15 C17 1.510(5) . ?
C15 C16 1.530(5) . ?
C18 C19 1.391(5) . ?
C18 C23 1.418(4) . ?
C19 C20 1.404(5) . ?
C19 C24 1.516(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.369(5) . ?
C22 C23 1.403(5) . ?
C23 C27 1.515(5) . ?
C24 C26 1.511(5) . ?
C24 C25 1.517(5) . ?
C27 C28 1.529(5) . ?
C27 C29 1.536(6) . ?
N31 C31 1.324(3) . ?
N31 C36 1.444(3) . ?
C31 C32 1.410(4) . ?
C31 C34 1.514(4) . ?
C32 C33 1.406(4) . ?
C33 N33 1.327(3) . ?
C33 C35 1.517(4) . ?
N33 C48 1.448(3) . ?
C36 C41 1.402(4) . ?
C36 C37 1.407(4) . ?
C37 C38 1.393(5) . ?
C37 C42 1.525(5) . ?
C38 C39 1.373(5) . ?
C39 C40 1.378(5) . ?
C40 C41 1.402(4) . ?
C41 C45 1.513(4) . ?
C42 C44 1.489(6) . ?
C42 C43 1.505(5) . ?
C45 C46 1.524(5) . ?
C45 C47 1.546(6) . ?
C48 C53 1.397(4) . ?
C48 C49 1.399(4) . ?
C49 C50 1.393(4) . ?
C49 C54 1.515(4) . ?
C50 C51 1.375(5) . ?
C51 C52 1.372(5) . ?
C52 C53 1.396(4) . ?
C53 C57 1.515(5) . ?
C54 C56 1.522(5) . ?
C54 C55 1.530(4) . ?
C57 C59 1.526(5) . ?
C57 C58 1.538(6) . ?
C60 O60 1.197(3) . ?
C61 O61 1.211(3) . ?
C62 O62 1.149(4) . ?
O63 C63 1.355(4) . ?
C63 C64 1.369(5) . ?
O64 C64 1.361(4) . ?
N71 C71 1.327(3) . ?
N71 C76 1.440(4) . ?
C71 C72 1.400(4) . ?
C71 C74 1.515(4) . ?
C72 C73 1.406(4) . ?
C73 N73 1.330(4) . ?
C73 C75 1.513(4) . ?
N73 C88 1.443(4) . ?
C76 C81 1.404(4) . ?
C76 C77 1.408(4) . ?
C77 C78 1.398(5) . ?
C77 C82 1.523(5) . ?
C78 C79 1.361(6) . ?
C79 C80 1.380(6) . ?
C80 C81 1.394(5) . ?
C81 C85 1.522(5) . ?
C82 C84 1.530(5) . ?
C82 C83 1.539(5) . ?
C85 C87 1.520(5) . ?
C85 C86 1.528(5) . ?
C88 C89 1.405(4) . ?
C88 C93 1.412(4) . ?
C89 C90 1.394(4) . ?
C89 C94 1.516(4) . ?
C90 C91 1.377(5) . ?
C91 C92 1.371(5) . ?
C92 C93 1.391(5) . ?
C93 C97 1.516(5) . ?
C94 C95 1.530(5) . ?
C94 C96 1.530(5) . ?
C97 C98 1.528(6) . ?
C97 C99 1.532(5) . ?
C101 C102 1.507(10) . ?
C102 C103 1.496(10) . ?
C103 C104 1.501(10) . ?
C104 C105 1.505(10) . ?
C105 C106 1.492(10) . ?
C111 C112 1.492(10) . ?
C112 C113 1.489(10) . ?
C113 C114 1.484(10) . ?
C114 C115 1.501(10) . ?
C115 C116 1.518(10) . ?
C121 C122 1.503(10) . ?
C122 C123 1.522(10) . ?
C123 C124 1.508(10) . ?
C124 C125 1.496(10) . ?
C125 C126 1.509(10) . ?
C131 C132 1.522(9) . ?
C132 C133 1.513(9) . ?
C133 C134 1.512(9) . ?
C134 C135 1.506(9) . ?
C135 C136 1.468(10) . ?
C141 C142 1.487(9) . ?
C142 C143 1.508(10) . ?
C143 C144 1.540(10) . ?
C144 C145 1.482(10) . ?
C145 C146 1.503(10) . ?
C151 C152 1.487(10) . ?
C152 C153 1.502(10) . ?
C153 C154 1.510(10) . ?
C154 C155 1.502(10) . ?
C155 C156 1.496(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
C61 Cr1 C60 79.82(12) . . ?
C61 Cr1 C62 88.67(13) . . ?
C60 Cr1 C62 93.66(14) . . ?
C61 Cr1 C64 98.49(12) . . ?
C60 Cr1 C64 123.97(13) . . ?
C62 Cr1 C64 142.35(14) . . ?
C61 Cr1 C63 123.45(13) . . ?
C60 Cr1 C63 97.39(13) . . ?
C62 Cr1 C63 147.36(13) . . ?
C64 Cr1 C63 37.93(13) . . ?
C61 Cr1 O64 102.22(10) . . ?
C60 Cr1 O64 161.51(11) . . ?
C62 Cr1 O64 104.72(12) . . ?
C64 Cr1 O64 37.63(11) . . ?
C63 Cr1 O64 65.94(10) . . ?
C61 Cr1 O63 160.38(11) . . ?
C60 Cr1 O63 99.52(10) . . ?
C62 Cr1 O63 110.91(11) . . ?
C64 Cr1 O63 65.39(10) . . ?
C63 Cr1 O63 36.95(11) . . ?
O64 Cr1 O63 72.32(7) . . ?
C61 Cr1 Mg3 141.45(9) . . ?
C60 Cr1 Mg3 138.26(8) . . ?
C62 Cr1 Mg3 93.31(9) . . ?
C64 Cr1 Mg3 58.80(8) . . ?
C63 Cr1 Mg3 58.70(9) . . ?
O64 Cr1 Mg3 40.25(5) . . ?
O63 Cr1 Mg3 40.22(5) . . ?
O60 Mg1 N1 124.43(9) . . ?
O60 Mg1 N3 100.91(10) . . ?
N1 Mg1 N3 94.08(10) . . ?
O60 Mg1 Mg2 88.64(6) . . ?
N1 Mg1 Mg2 119.73(7) . . ?
N3 Mg1 Mg2 130.90(8) . . ?
O61 Mg2 N31 123.72(9) . . ?
O61 Mg2 N33 102.36(9) . . ?
N31 Mg2 N33 94.57(9) . . ?
O61 Mg2 Mg1 87.83(6) . . ?
N31 Mg2 Mg1 119.98(7) . . ?
N33 Mg2 Mg1 130.14(7) . . ?
O63 Mg3 O64 78.84(8) . . ?
O63 Mg3 N73 117.65(10) . . ?
O64 Mg3 N73 136.63(10) . . ?
O63 Mg3 N71 124.12(9) . . ?
O64 Mg3 N71 107.15(9) . . ?
N73 Mg3 N71 95.85(10) . . ?
O63 Mg3 C63 29.46(9) . . ?
O64 Mg3 C63 56.91(9) . . ?
N73 Mg3 C63 146.98(11) . . ?
N71 Mg3 C63 108.32(10) . . ?
O63 Mg3 C64 57.13(9) . . ?
O64 Mg3 C64 29.63(10) . . ?
N73 Mg3 C64 161.26(10) . . ?
N71 Mg3 C64 101.48(10) . . ?
C63 Mg3 C64 29.72(10) . . ?
O63 Mg3 Cr1 44.74(6) . . ?
O64 Mg3 Cr1 43.33(6) . . ?
N73 Mg3 Cr1 119.97(7) . . ?
N71 Mg3 Cr1 143.85(8) . . ?
C63 Mg3 Cr1 42.48(6) . . ?
C64 Mg3 Cr1 42.37(6) . . ?
C1 N1 C6 118.8(2) . . ?
C1 N1 Mg1 121.1(2) . . ?
C6 N1 Mg1 120.02(15) . . ?
N1 C1 C2 124.3(3) . . ?
N1 C1 C4 120.0(3) . . ?
C2 C1 C4 115.7(2) . . ?
C1 C2 C3 129.6(2) . . ?
N3 C3 C2 124.1(3) . . ?
N3 C3 C5 120.0(3) . . ?
C2 C3 C5 115.9(3) . . ?
C3 N3 C18 119.8(2) . . ?
C3 N3 Mg1 121.5(2) . . ?
C18 N3 Mg1 118.55(17) . . ?
C11 C6 C7 120.7(3) . . ?
C11 C6 N1 119.9(2) . . ?
C7 C6 N1 119.3(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 120.2(3) . . ?
C6 C7 C12 122.0(3) . . ?
C9 C8 C7 121.9(3) . . ?
C8 C9 C10 119.3(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C15 119.1(3) . . ?
C6 C11 C15 122.5(3) . . ?
C14 C12 C7 111.6(4) . . ?
C14 C12 C13 110.5(4) . . ?
C7 C12 C13 111.9(3) . . ?
C17 C15 C11 111.7(2) . . ?
C17 C15 C16 108.3(3) . . ?
C11 C15 C16 110.8(3) . . ?
C19 C18 C23 121.1(3) . . ?
C19 C18 N3 120.1(3) . . ?
C23 C18 N3 118.6(3) . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 C24 121.9(3) . . ?
C20 C19 C24 119.5(3) . . ?
C21 C20 C19 120.9(4) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C23 121.5(3) . . ?
C22 C23 C18 117.7(3) . . ?
C22 C23 C27 119.5(3) . . ?
C18 C23 C27 122.9(3) . . ?
C26 C24 C19 113.7(3) . . ?
C26 C24 C25 109.5(3) . . ?
C19 C24 C25 111.0(3) . . ?
C23 C27 C28 111.8(3) . . ?
C23 C27 C29 111.8(4) . . ?
C28 C27 C29 109.4(3) . . ?
C31 N31 C36 118.1(2) . . ?
C31 N31 Mg2 120.55(17) . . ?
C36 N31 Mg2 121.34(16) . . ?
N31 C31 C32 125.2(2) . . ?
N31 C31 C34 120.7(2) . . ?
C32 C31 C34 114.1(2) . . ?
C33 C32 C31 129.3(3) . . ?
N33 C33 C32 124.3(2) . . ?
N33 C33 C35 120.2(2) . . ?
C32 C33 C35 115.5(3) . . ?
C33 N33 C48 116.4(2) . . ?
C33 N33 Mg2 120.86(17) . . ?
C48 N33 Mg2 122.62(17) . . ?
C41 C36 C37 120.9(3) . . ?
C41 C36 N31 120.6(2) . . ?
C37 C36 N31 118.4(2) . . ?
C38 C37 C36 118.2(3) . . ?
C38 C37 C42 120.1(3) . . ?
C36 C37 C42 121.7(3) . . ?
C39 C38 C37 121.5(3) . . ?
C38 C39 C40 120.0(3) . . ?
C39 C40 C41 121.1(3) . . ?
C40 C41 C36 118.2(3) . . ?
C40 C41 C45 118.9(3) . . ?
C36 C41 C45 122.9(3) . . ?
C44 C42 C43 111.2(4) . . ?
C44 C42 C37 112.7(3) . . ?
C43 C42 C37 113.7(3) . . ?
C41 C45 C46 112.6(3) . . ?
C41 C45 C47 111.9(3) . . ?
C46 C45 C47 108.7(3) . . ?
C53 C48 C49 121.0(2) . . ?
C53 C48 N33 118.4(2) . . ?
C49 C48 N33 120.6(2) . . ?
C50 C49 C48 118.3(3) . . ?
C50 C49 C54 120.4(3) . . ?
C48 C49 C54 121.2(2) . . ?
C51 C50 C49 121.4(3) . . ?
C52 C51 C50 119.5(3) . . ?
C51 C52 C53 121.6(3) . . ?
C52 C53 C48 118.0(3) . . ?
C52 C53 C57 120.1(3) . . ?
C48 C53 C57 121.8(3) . . ?
C49 C54 C56 109.1(3) . . ?
C49 C54 C55 114.3(3) . . ?
C56 C54 C55 110.6(3) . . ?
C53 C57 C59 111.8(3) . . ?
C53 C57 C58 112.5(3) . . ?
C59 C57 C58 111.0(3) . . ?
O60 C60 Cr1 172.9(2) . . ?
C60 O60 Mg1 143.36(19) . . ?
O61 C61 Cr1 173.9(2) . . ?
C61 O61 Mg2 136.6(2) . . ?
O62 C62 Cr1 173.1(3) . . ?
C63 O63 Mg3 104.42(17) . . ?
C63 O63 Cr1 69.29(14) . . ?
Mg3 O63 Cr1 95.05(8) . . ?
O63 C63 C64 115.7(3) . . ?
O63 C63 Cr1 73.77(16) . . ?
C64 C63 Cr1 70.86(18) . . ?
O63 C63 Mg3 46.12(12) . . ?
C64 C63 Mg3 75.25(19) . . ?
Cr1 C63 Mg3 78.82(10) . . ?
C64 O64 Mg3 104.02(18) . . ?
C64 O64 Cr1 70.75(15) . . ?
Mg3 O64 Cr1 96.41(8) . . ?
O64 C64 C63 114.7(3) . . ?
O64 C64 Cr1 71.63(16) . . ?
C63 C64 Cr1 71.21(18) . . ?
O64 C64 Mg3 46.36(13) . . ?
C63 C64 Mg3 75.03(19) . . ?
Cr1 C64 Mg3 78.83(10) . . ?
C71 N71 C76 119.4(2) . . ?
C71 N71 Mg3 121.73(19) . . ?
C76 N71 Mg3 118.73(16) . . ?
N71 C71 C72 124.3(2) . . ?
N71 C71 C74 119.9(3) . . ?
C72 C71 C74 115.8(2) . . ?
C71 C72 C73 130.8(2) . . ?
N73 C73 C72 124.6(3) . . ?
N73 C73 C75 119.3(3) . . ?
C72 C73 C75 116.1(3) . . ?
C73 N73 C88 119.8(2) . . ?
C73 N73 Mg3 121.6(2) . . ?
C88 N73 Mg3 118.61(17) . . ?
C81 C76 C77 120.9(3) . . ?
C81 C76 N71 119.1(3) . . ?
C77 C76 N71 119.9(3) . . ?
C78 C77 C76 118.1(3) . . ?
C78 C77 C82 119.8(3) . . ?
C76 C77 C82 122.1(3) . . ?
C79 C78 C77 121.8(3) . . ?
C78 C79 C80 119.5(3) . . ?
C79 C80 C81 122.0(3) . . ?
C80 C81 C76 117.7(3) . . ?
C80 C81 C85 120.9(3) . . ?
C76 C81 C85 121.4(3) . . ?
C77 C82 C84 112.7(3) . . ?
C77 C82 C83 110.1(3) . . ?
C84 C82 C83 109.8(3) . . ?
C87 C85 C81 113.2(3) . . ?
C87 C85 C86 109.7(3) . . ?
C81 C85 C86 111.6(3) . . ?
C89 C88 C93 120.9(3) . . ?
C89 C88 N73 120.5(2) . . ?
C93 C88 N73 118.5(3) . . ?
C90 C89 C88 118.1(3) . . ?
C90 C89 C94 119.0(3) . . ?
C88 C89 C94 122.9(3) . . ?
C91 C90 C89 121.6(3) . . ?
C92 C91 C90 119.6(3) . . ?
C91 C92 C93 122.0(3) . . ?
C92 C93 C88 117.8(3) . . ?
C92 C93 C97 120.6(3) . . ?
C88 C93 C97 121.5(3) . . ?
C89 C94 C95 110.8(3) . . ?
C89 C94 C96 112.5(3) . . ?
C95 C94 C96 109.9(3) . . ?
C93 C97 C98 110.4(4) . . ?
C93 C97 C99 111.6(3) . . ?
C98 C97 C99 110.8(4) . . ?
C103 C102 C101 106.6(13) . . ?
C102 C103 C104 111.5(14) . . ?
C103 C104 C105 108.5(13) . . ?
C106 C105 C104 114.4(14) . . ?
C113 C112 C111 113.4(14) . . ?
C114 C113 C112 113.2(14) . . ?
C113 C114 C115 114.7(14) . . ?
C114 C115 C116 105.9(14) . . ?
C121 C122 C123 103.8(13) . . ?
C124 C123 C122 107.8(12) . . ?
C125 C124 C123 110.5(13) . . ?
C124 C125 C126 110.7(14) . . ?
C133 C132 C131 114.6(11) . . ?
C134 C133 C132 110.1(11) . . ?
C135 C134 C133 114.9(12) . . ?
C136 C135 C134 119.2(14) . . ?
C141 C142 C143 116.6(12) . . ?
C142 C143 C144 104.6(11) . . ?
C145 C144 C143 109.4(12) . . ?
C144 C145 C146 113.1(13) . . ?
C151 C152 C153 113.8(16) . . ?
C152 C153 C154 110.5(15) . . ?
C155 C154 C153 109.8(15) . . ?
C156 C155 C154 112.3(16) . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.046



#===END



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3h
_database_code_depnum_ccdc_archive 'CCDC 2116009'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_3h                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0315 Ang.
RESPONSE: The crystal was small and weakly diffracting. Bond precision on solvate molecule made no significant effect on key atomic metrics.
;
_vrf_PLAT910_3h                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The crystal was small and weakly diffracting 
;
# Added during the CSD deposition process: Friday 15 October 2021 05:10 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H99 Ir Mg2 N4 O2, 1.5(C6 H14)'
_chemical_formula_sum            'C79 H120 Ir Mg2 N4 O2'
_chemical_formula_weight         1398.60

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'
Mg Mg 0.0486 0.0363 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0273(6)
_cell_length_b                   13.9062(6)
_cell_length_c                   40.2048(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.779(4)
_cell_angle_gamma                90
_cell_volume                     7728.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7032
_cell_measurement_theta_min      2.9280
_cell_measurement_theta_max      27.4090

_exptl_crystal_description       tablets
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             2956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.418
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    1.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  0.759
_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            16394
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         28.165
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16394
_reflns_number_gt                11538
_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)+(0.0465P)²+289.9742P] 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         16394
_refine_ls_number_parameters     890
_refine_ls_number_restraints     1091
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.1271
_refine_ls_wR_factor_ref         0.3310
_refine_ls_wR_factor_gt          0.3227
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.001
_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
Ir1 Ir 0.33857(6) 0.35154(7) 0.05978(2) 0.0327(2) Uani 1 1 d . . . . .
Mg1 Mg 0.5932(4) 0.2534(4) 0.14042(14) 0.0155(13) Uani 1 1 d . . . . .
Mg2 Mg 0.4342(4) 0.4102(4) 0.17156(14) 0.0149(12) Uani 1 1 d . . . . .
H1 H 0.538(12) 0.333(13) 0.168(4) 0.022 Uiso 1 1 d . U . . .
N1 N 0.7385(9) 0.2526(10) 0.1598(3) 0.010(3) Uani 1 1 d . U . . .
C1 C 0.7815(13) 0.1746(13) 0.1736(4) 0.023(4) Uani 1 1 d . . . . .
C2 C 0.7391(14) 0.0817(15) 0.1724(5) 0.024(4) Uani 1 1 d . U . . .
H2A H 0.773810 0.034410 0.186607 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6501(16) 0.0508(15) 0.1523(5) 0.027(4) Uani 1 1 d . U . . .
N3 N 0.5887(10) 0.1078(11) 0.1346(4) 0.019(3) Uani 1 1 d . . . . .
C4 C 0.8848(15) 0.1754(17) 0.1925(6) 0.045(6) Uani 1 1 d . . . . .
H4A H 0.927360 0.145349 0.178549 0.067 Uiso 1 1 calc R U . . .
H4B H 0.888287 0.139317 0.213645 0.067 Uiso 1 1 calc R U . . .
H4C H 0.905435 0.241856 0.197580 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6412(19) -0.0586(15) 0.1508(6) 0.047(6) Uani 1 1 d . . . . .
H5A H 0.592728 -0.079389 0.164259 0.070 Uiso 1 1 calc R U . . .
H5B H 0.703807 -0.087600 0.159992 0.070 Uiso 1 1 calc R U . . .
H5C H 0.621210 -0.078990 0.127366 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7946(11) 0.3389(15) 0.1602(4) 0.023(4) Uani 1 1 d . . . . .
C7 C 0.8393(11) 0.3603(17) 0.1318(5) 0.029(5) Uani 1 1 d D . . . .
C8 C 0.8935(13) 0.4435(17) 0.1321(5) 0.030(5) Uani 1 1 d . . . . .
H8A H 0.924426 0.456956 0.113381 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9042(14) 0.5077(16) 0.1587(5) 0.032(5) Uani 1 1 d . . . . .
H9A H 0.943824 0.563139 0.158706 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8562(14) 0.4895(15) 0.1851(5) 0.030(5) Uani 1 1 d . . . . .
H10A H 0.860698 0.535134 0.202841 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8003(11) 0.4055(14) 0.1868(4) 0.019(4) Uani 1 1 d . . . . .
C12 C 0.834(2) 0.290(2) 0.1029(7) 0.041(8) Uani 0.59(4) 1 d D U P A 1
H12A H 0.791267 0.236420 0.107951 0.049 Uiso 0.59(4) 1 calc R U P A 1
C13 C 0.784(3) 0.335(3) 0.0700(7) 0.030(8) Uani 0.59(4) 1 d D U P A 1
H13A H 0.781287 0.288028 0.051721 0.045 Uiso 0.59(4) 1 calc R U P A 1
H13B H 0.717960 0.353923 0.072275 0.045 Uiso 0.59(4) 1 calc R U P A 1
H13C H 0.820091 0.391775 0.064914 0.045 Uiso 0.59(4) 1 calc R U P A 1
C14 C 0.932(3) 0.246(4) 0.1009(12) 0.053(11) Uani 0.59(4) 1 d D U P A 1
H14A H 0.924844 0.200817 0.081852 0.080 Uiso 0.59(4) 1 calc R U P A 1
H14B H 0.977533 0.296497 0.097663 0.080 Uiso 0.59(4) 1 calc R U P A 1
H14C H 0.955301 0.211066 0.121895 0.080 Uiso 0.59(4) 1 calc R U P A 1
C12' C 0.826(4) 0.294(3) 0.1018(8) 0.044(10) Uiso 0.41(4) 1 d D U P A 2
H12B H 0.758090 0.268118 0.098407 0.053 Uiso 0.41(4) 1 calc R U P A 2
C13' C 0.835(4) 0.359(3) 0.0723(10) 0.023(9) Uiso 0.41(4) 1 d D U P A 2
H13D H 0.827422 0.321191 0.051460 0.034 Uiso 0.41(4) 1 calc R U P A 2
H13E H 0.785423 0.408987 0.070272 0.034 Uiso 0.41(4) 1 calc R U P A 2
H13F H 0.899437 0.389175 0.076182 0.034 Uiso 0.41(4) 1 calc R U P A 2
C14' C 0.895(5) 0.209(4) 0.1054(17) 0.051(13) Uiso 0.41(4) 1 d D U P A 2
H14D H 0.881795 0.168770 0.085002 0.077 Uiso 0.41(4) 1 calc R U P A 2
H14E H 0.961728 0.232220 0.108379 0.077 Uiso 0.41(4) 1 calc R U P A 2
H14F H 0.886053 0.170161 0.125029 0.077 Uiso 0.41(4) 1 calc R U P A 2
C15 C 0.7519(14) 0.3891(15) 0.2178(4) 0.025(4) Uani 1 1 d . . . . .
H15A H 0.708802 0.331596 0.213169 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8255(18) 0.368(2) 0.2486(5) 0.055(7) Uani 1 1 d . . . . .
H16A H 0.859155 0.308096 0.245308 0.082 Uiso 1 1 calc R U . . .
H16B H 0.792918 0.361887 0.268208 0.082 Uiso 1 1 calc R U . . .
H16C H 0.872349 0.420963 0.252397 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6903(13) 0.4732(17) 0.2249(5) 0.035(5) Uani 1 1 d . . . . .
H17A H 0.731760 0.529338 0.231182 0.053 Uiso 1 1 calc R U . . .
H17B H 0.656105 0.456848 0.243405 0.053 Uiso 1 1 calc R U . . .
H17C H 0.643241 0.488172 0.204597 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5158(14) 0.0656(14) 0.1091(5) 0.025(4) Uani 1 1 d . U . . .
C19 C 0.4239(15) 0.0416(16) 0.1167(5) 0.032(5) Uani 1 1 d D . . . .
C20 C 0.351(2) 0.003(2) 0.0902(6) 0.057(8) Uani 1 1 d . . . . .
H20A H 0.287095 -0.009485 0.093632 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3809(14) -0.0155(16) 0.0584(6) 0.033(5) Uani 1 1 d . U . . .
H21A H 0.336337 -0.044639 0.040879 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4669(19) 0.006(2) 0.0528(7) 0.067(9) Uani 1 1 d . . . . .
H22A H 0.482465 -0.006768 0.031164 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5364(16) 0.0476(18) 0.0768(5) 0.039(5) Uani 1 1 d D U . . .
C24 C 0.400(3) 0.053(2) 0.1526(6) 0.028(7) Uani 0.62(4) 1 d D U P B 1
H24A H 0.461470 0.069055 0.168319 0.034 Uiso 0.62(4) 1 calc R U P B 1
C25 C 0.359(3) -0.038(3) 0.1651(9) 0.044(9) Uani 0.62(4) 1 d D U P B 1
H25A H 0.405883 -0.090503 0.165659 0.066 Uiso 0.62(4) 1 calc R U P B 1
H25B H 0.344783 -0.027331 0.187838 0.066 Uiso 0.62(4) 1 calc R U P B 1
H25C H 0.299182 -0.055274 0.149848 0.066 Uiso 0.62(4) 1 calc R U P B 1
C26 C 0.332(4) 0.137(3) 0.1510(13) 0.067(13) Uani 0.62(4) 1 d D U P B 1
H26A H 0.362223 0.193807 0.142807 0.101 Uiso 0.62(4) 1 calc R U P B 1
H26B H 0.271967 0.121936 0.135605 0.101 Uiso 0.62(4) 1 calc R U P B 1
H26C H 0.317568 0.149879 0.173595 0.101 Uiso 0.62(4) 1 calc R U P B 1
C24' C 0.388(4) 0.078(4) 0.1487(10) 0.032(10) Uiso 0.38(4) 1 d D U P B 2
H24B H 0.432563 0.133103 0.156978 0.038 Uiso 0.38(4) 1 calc R U P B 2
C25' C 0.412(5) 0.001(5) 0.1751(16) 0.050(12) Uiso 0.38(4) 1 d D U P B 2
H25D H 0.478370 -0.022296 0.175167 0.074 Uiso 0.38(4) 1 calc R U P B 2
H25E H 0.407161 0.026857 0.197328 0.074 Uiso 0.38(4) 1 calc R U P B 2
H25F H 0.366795 -0.052789 0.169779 0.074 Uiso 0.38(4) 1 calc R U P B 2
C26' C 0.288(5) 0.118(6) 0.147(2) 0.069(15) Uiso 0.38(4) 1 d D U P B 2
H26D H 0.276303 0.168053 0.129423 0.103 Uiso 0.38(4) 1 calc R U P B 2
H26E H 0.240510 0.066222 0.141172 0.103 Uiso 0.38(4) 1 calc R U P B 2
H26F H 0.280875 0.145868 0.168721 0.103 Uiso 0.38(4) 1 calc R U P B 2
C27 C 0.639(2) 0.054(4) 0.0693(13) 0.053(7) Uani 0.51(7) 1 d D U P C 1
H27A H 0.683062 0.076574 0.090153 0.063 Uiso 0.51(7) 1 calc R U P C 1
C28 C 0.638(5) 0.129(4) 0.0420(15) 0.058(8) Uani 0.51(7) 1 d D U P C 1
H28A H 0.613546 0.189665 0.049387 0.087 Uiso 0.51(7) 1 calc R U P C 1
H28B H 0.704404 0.138343 0.037643 0.087 Uiso 0.51(7) 1 calc R U P C 1
H28C H 0.596847 0.106894 0.021346 0.087 Uiso 0.51(7) 1 calc R U P C 1
C29 C 0.678(4) -0.040(5) 0.0579(15) 0.057(8) Uani 0.51(7) 1 d D U P C 1
H29A H 0.678333 -0.088315 0.075613 0.086 Uiso 0.51(7) 1 calc R U P C 1
H29B H 0.636142 -0.061611 0.037215 0.086 Uiso 0.51(7) 1 calc R U P C 1
H29C H 0.743700 -0.030161 0.053512 0.086 Uiso 0.51(7) 1 calc R U P C 1
C27' C 0.630(3) 0.087(4) 0.0672(12) 0.050(8) Uiso 0.49(7) 1 d D U P C 2
H27B H 0.659773 0.131148 0.085798 0.060 Uiso 0.49(7) 1 calc R U P C 2
C28' C 0.613(5) 0.144(4) 0.0348(15) 0.061(9) Uiso 0.49(7) 1 d D U P C 2
H28D H 0.567872 0.196905 0.036556 0.091 Uiso 0.49(7) 1 calc R U P C 2
H28E H 0.675173 0.171336 0.030869 0.091 Uiso 0.49(7) 1 calc R U P C 2
H28F H 0.586902 0.102309 0.015980 0.091 Uiso 0.49(7) 1 calc R U P C 2
C29' C 0.700(4) 0.006(5) 0.0647(15) 0.058(9) Uiso 0.49(7) 1 d D U P C 2
H29D H 0.710056 -0.030497 0.085799 0.086 Uiso 0.49(7) 1 calc R U P C 2
H29E H 0.673351 -0.035953 0.045920 0.086 Uiso 0.49(7) 1 calc R U P C 2
H29F H 0.761621 0.033074 0.060809 0.086 Uiso 0.49(7) 1 calc R U P C 2
N31 N 0.4043(10) 0.3962(10) 0.2191(3) 0.016(2) Uani 1 1 d . U . . .
C31 C 0.4176(11) 0.4674(12) 0.2415(4) 0.012(3) Uani 1 1 d . U . . .
C32 C 0.4478(11) 0.5596(12) 0.2337(4) 0.014(3) Uani 1 1 d . U . . .
H32A H 0.473025 0.598368 0.252583 0.017 Uiso 1 1 calc R U . . .
C33 C 0.4464(12) 0.6044(13) 0.2014(4) 0.017(3) Uani 1 1 d . U . . .
N33 N 0.4353(10) 0.5569(11) 0.1727(4) 0.018(2) Uani 1 1 d . U . . .
C34 C 0.4033(13) 0.4551(14) 0.2779(4) 0.019(3) Uani 1 1 d . U . . .
H34A H 0.334087 0.458100 0.279014 0.029 Uiso 1 1 calc R U . . .
H34B H 0.437268 0.506676 0.291726 0.029 Uiso 1 1 calc R U . . .
H34C H 0.429232 0.392733 0.286400 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4651(13) 0.7120(14) 0.2041(5) 0.024(3) Uani 1 1 d . U . . .
H35A H 0.471570 0.737551 0.181873 0.036 Uiso 1 1 calc R U . . .
H35B H 0.524820 0.724058 0.220063 0.036 Uiso 1 1 calc R U . . .
H35C H 0.410816 0.743767 0.212087 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3694(12) 0.3058(13) 0.2301(4) 0.019(3) Uani 1 1 d . U . . .
C37 C 0.2695(13) 0.2871(15) 0.2244(5) 0.025(3) Uani 1 1 d . U . . .
C38 C 0.2388(15) 0.2001(15) 0.2358(5) 0.030(4) Uani 1 1 d . U . . .
H38A H 0.171375 0.186788 0.232146 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3013(15) 0.1324(15) 0.2521(5) 0.032(4) Uani 1 1 d . U . . .
H39A H 0.277782 0.074908 0.260617 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3998(14) 0.1505(17) 0.2558(5) 0.033(3) Uani 1 1 d . U . . .
H40A H 0.443749 0.102805 0.265994 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4369(14) 0.2362(14) 0.2450(5) 0.026(3) Uani 1 1 d . U . . .
C42 C 0.1945(12) 0.3576(16) 0.2069(5) 0.027(3) Uani 1 1 d . U . . .
H42A H 0.228968 0.417721 0.202082 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1452(15) 0.3160(16) 0.1733(5) 0.035(4) Uani 1 1 d . U . . .
H43A H 0.192477 0.309370 0.158145 0.053 Uiso 1 1 calc R U . . .
H43B H 0.092949 0.358981 0.163151 0.053 Uiso 1 1 calc R U . . .
H43C H 0.118232 0.252657 0.177154 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1190(14) 0.3847(16) 0.2296(6) 0.032(4) Uani 1 1 d . U . . .
H44A H 0.076609 0.329603 0.231343 0.049 Uiso 1 1 calc R U . . .
H44B H 0.080219 0.439380 0.219677 0.049 Uiso 1 1 calc R U . . .
H44C H 0.152819 0.402223 0.252196 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5439(13) 0.2507(15) 0.2495(5) 0.026(3) Uani 1 1 d . U . . .
H45A H 0.555514 0.312762 0.238311 0.032 Uiso 1 1 calc R U . . .
C46 C 0.5923(16) 0.2589(16) 0.2876(5) 0.035(4) Uani 1 1 d . U . . .
H46A H 0.566675 0.315485 0.297638 0.053 Uiso 1 1 calc R U . . .
H46B H 0.662453 0.265495 0.289138 0.053 Uiso 1 1 calc R U . . .
H46C H 0.577917 0.201019 0.299692 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5921(14) 0.1715(15) 0.2322(5) 0.033(4) Uani 1 1 d . U . . .
H47A H 0.580945 0.109363 0.242364 0.050 Uiso 1 1 calc R U . . .
H47B H 0.661762 0.183898 0.235003 0.050 Uiso 1 1 calc R U . . .
H47C H 0.564592 0.170380 0.208118 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4136(13) 0.6122(15) 0.1417(5) 0.027(3) Uani 1 1 d . U . . .
C49 C 0.4836(15) 0.6220(15) 0.1212(5) 0.033(3) Uani 1 1 d . U . . .
C50 C 0.4577(16) 0.6746(16) 0.0918(6) 0.041(4) Uani 1 1 d . U . . .
H50A H 0.505084 0.684463 0.077833 0.049 Uiso 1 1 calc R U . . .
C51 C 0.3675(16) 0.7132(17) 0.0818(6) 0.038(4) Uani 1 1 d . U . . .
H51A H 0.351851 0.746783 0.060960 0.046 Uiso 1 1 calc R U . . .
C52 C 0.3010(16) 0.7019(17) 0.1026(6) 0.038(4) Uani 1 1 d . U . . .
H52A H 0.238778 0.730092 0.096392 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3213(14) 0.6503(18) 0.1327(5) 0.037(3) Uani 1 1 d . U . . .
C54 C 0.5836(15) 0.5827(17) 0.1308(6) 0.037(4) Uani 1 1 d . U . . .
H54A H 0.581565 0.531185 0.148025 0.044 Uiso 1 1 calc R U . . .
C55 C 0.6538(17) 0.659(2) 0.1465(6) 0.053(5) Uani 1 1 d . U . . .
H55A H 0.650239 0.714443 0.131425 0.080 Uiso 1 1 calc R U . . .
H55B H 0.719623 0.632563 0.150137 0.080 Uiso 1 1 calc R U . . .
H55C H 0.637211 0.678654 0.168217 0.080 Uiso 1 1 calc R U . . .
C56 C 0.6244(17) 0.5388(18) 0.1015(6) 0.047(4) Uani 1 1 d . U . . .
H56A H 0.577710 0.493027 0.089548 0.070 Uiso 1 1 calc R U . . .
H56B H 0.685028 0.505344 0.110216 0.070 Uiso 1 1 calc R U . . .
H56C H 0.636844 0.589847 0.086015 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2420(13) 0.6395(17) 0.1553(5) 0.035(4) Uani 1 1 d . U . . .
H57A H 0.273741 0.614302 0.177770 0.042 Uiso 1 1 calc R U . . .
C58 C 0.1695(16) 0.5681(19) 0.1401(7) 0.049(5) Uani 1 1 d . U . . .
H58A H 0.143667 0.586772 0.116850 0.073 Uiso 1 1 calc R U . . .
H58B H 0.116731 0.565435 0.153256 0.073 Uiso 1 1 calc R U . . .
H58C H 0.200049 0.504674 0.140247 0.073 Uiso 1 1 calc R U . . .
C59 C 0.1895(17) 0.7335(19) 0.1613(6) 0.048(5) Uani 1 1 d . U . . .
H59A H 0.236562 0.780397 0.172389 0.073 Uiso 1 1 calc R U . . .
H59B H 0.141177 0.720535 0.175687 0.073 Uiso 1 1 calc R U . . .
H59C H 0.157334 0.759405 0.139594 0.073 Uiso 1 1 calc R U . . .
C60 C 0.463(2) 0.318(2) 0.0790(9) 0.041(8) Uani 0.74(4) 1 d D U P D 1
C61 C 0.313(3) 0.372(3) 0.1016(7) 0.051(9) Uani 0.74(4) 1 d D U P D 1
H61A H 0.246669 0.388937 0.098178 0.061 Uiso 0.74(4) 1 calc R U P D 1
C60' C 0.507(7) 0.324(6) 0.0654(11) 0.041(12) Uiso 0.26(4) 1 d D U P D 2
H60B H 0.546042 0.328986 0.048190 0.049 Uiso 0.26(4) 1 calc R U P D 2
C61' C 0.358(8) 0.355(9) 0.1077(17) 0.050(13) Uiso 0.26(4) 1 d D U P D 2
O60 O 0.5352(9) 0.3023(10) 0.0962(3) 0.026(3) Uani 1 1 d D U . . .
O61 O 0.3400(10) 0.3755(11) 0.1333(3) 0.038(4) Uani 1 1 d D . . . .
C62 C 0.3199(17) 0.3254(19) 0.0029(5) 0.047(4) Uani 1 1 d . U . . .
C63 C 0.3047(19) 0.428(2) 0.0080(6) 0.050(4) Uani 1 1 d . U . . .
C64 C 0.2201(19) 0.439(2) 0.0233(6) 0.056(4) Uani 1 1 d . U . . .
C65 C 0.1870(17) 0.344(2) 0.0282(6) 0.054(4) Uani 1 1 d . U . . .
C66 C 0.2470(18) 0.273(2) 0.0149(6) 0.048(4) Uani 1 1 d . U . . .
C67 C 0.3978(18) 0.282(2) -0.0153(6) 0.056(5) Uani 1 1 d . U . . .
H67A H 0.456059 0.321660 -0.011111 0.084 Uiso 1 1 calc R U . . .
H67B H 0.373408 0.278571 -0.039562 0.084 Uiso 1 1 calc R U . . .
H67C H 0.413520 0.216568 -0.006619 0.084 Uiso 1 1 calc R U . . .
C68 C 0.357(2) 0.514(2) -0.0018(7) 0.064(6) Uani 1 1 d . U . . .
H68A H 0.423655 0.514208 0.010725 0.097 Uiso 1 1 calc R U . . .
H68B H 0.324049 0.572712 0.003383 0.097 Uiso 1 1 calc R U . . .
H68C H 0.358963 0.511775 -0.026108 0.097 Uiso 1 1 calc R U . . .
C69 C 0.179(2) 0.539(2) 0.0298(7) 0.068(6) Uani 1 1 d . U . . .
H69A H 0.126905 0.556076 0.011146 0.103 Uiso 1 1 calc R U . . .
H69B H 0.230282 0.587665 0.031473 0.103 Uiso 1 1 calc R U . . .
H69C H 0.152848 0.537955 0.050966 0.103 Uiso 1 1 calc R U . . .
C70 C 0.0944(18) 0.316(2) 0.0426(7) 0.066(6) Uani 1 1 d . U . . .
H70A H 0.102409 0.251927 0.052688 0.099 Uiso 1 1 calc R U . . .
H70B H 0.038357 0.316557 0.024404 0.099 Uiso 1 1 calc R U . . .
H70C H 0.084250 0.362999 0.059947 0.099 Uiso 1 1 calc R U . . .
C71 C 0.2338(19) 0.165(2) 0.0130(6) 0.060(5) Uani 1 1 d . U . . .
H71A H 0.191106 0.145112 0.028606 0.089 Uiso 1 1 calc R U . . .
H71B H 0.296745 0.133679 0.019070 0.089 Uiso 1 1 calc R U . . .
H71C H 0.204773 0.147120 -0.010104 0.089 Uiso 1 1 calc R U . . .
C81 C 0.358(2) 0.320(2) 0.4787(7) 0.069(9) Uani 1 1 d . . . . .
H81A H 0.337820 0.342922 0.455543 0.103 Uiso 1 1 calc R U . . .
H81B H 0.302063 0.294790 0.487426 0.103 Uiso 1 1 calc R U . . .
H81C H 0.406599 0.269203 0.478984 0.103 Uiso 1 1 calc R U . . .
C82 C 0.402(2) 0.403(3) 0.5008(8) 0.074(9) Uani 1 1 d . . . . .
H82A H 0.348252 0.445711 0.504723 0.088 Uiso 1 1 calc R U . . .
H82B H 0.431355 0.376371 0.522987 0.088 Uiso 1 1 calc R U . . .
C83 C 0.4734(19) 0.462(2) 0.4890(8) 0.063(8) Uani 1 1 d . . . . .
H83A H 0.441191 0.494149 0.468064 0.076 Uiso 1 1 calc R U . . .
H83B H 0.522515 0.418105 0.482358 0.076 Uiso 1 1 calc R U . . .
C91 C 1.048(6) 0.997(4) 0.118(2) 0.112(17) Uani 0.66(4) 1 d D U P E 1
H91A H 1.062683 1.039698 0.137815 0.169 Uiso 0.66(4) 1 calc R U P E 1
H91B H 1.107944 0.966639 0.113971 0.169 Uiso 0.66(4) 1 calc R U P E 1
H91C H 1.019248 1.034307 0.098391 0.169 Uiso 0.66(4) 1 calc R U P E 1
C92 C 0.979(4) 0.922(3) 0.1251(12) 0.089(16) Uani 0.66(4) 1 d D U P E 1
H92A H 1.009062 0.887143 0.145788 0.107 Uiso 0.66(4) 1 calc R U P E 1
H92B H 0.920847 0.954444 0.130293 0.107 Uiso 0.66(4) 1 calc R U P E 1
C93 C 0.946(3) 0.848(3) 0.0989(8) 0.065(11) Uani 0.66(4) 1 d D U P E 1
H93A H 0.907425 0.881760 0.079465 0.078 Uiso 0.66(4) 1 calc R U P E 1
H93B H 1.004681 0.822916 0.090994 0.078 Uiso 0.66(4) 1 calc R U P E 1
C94 C 0.889(3) 0.765(3) 0.1070(9) 0.084(19) Uani 0.66(4) 1 d D . P E 1
H94A H 0.929452 0.729704 0.125855 0.101 Uiso 0.66(4) 1 calc R U P E 1
H94B H 0.832480 0.789952 0.115726 0.101 Uiso 0.66(4) 1 calc R U P E 1
C95 C 0.854(3) 0.693(3) 0.0807(12) 0.086(15) Uani 0.66(4) 1 d D U P E 1
H95A H 0.818146 0.643402 0.091276 0.104 Uiso 0.66(4) 1 calc R U P E 1
H95B H 0.805742 0.725991 0.063525 0.104 Uiso 0.66(4) 1 calc R U P E 1
C96 C 0.922(4) 0.642(4) 0.0625(16) 0.091(14) Uani 0.66(4) 1 d D U P E 1
H96A H 0.885736 0.597996 0.046058 0.136 Uiso 0.66(4) 1 calc R U P E 1
H96B H 0.956013 0.689436 0.050716 0.136 Uiso 0.66(4) 1 calc R U P E 1
H96C H 0.968498 0.606311 0.078646 0.136 Uiso 0.66(4) 1 calc R U P E 1
C91' C 1.027(9) 0.981(8) 0.115(5) 0.112(19) Uiso 0.34(4) 1 d D U P E 2
H91F H 1.030764 1.050841 0.118324 0.167 Uiso 0.34(4) 1 calc R U P E 2
H91G H 1.079079 0.950308 0.131152 0.167 Uiso 0.34(4) 1 calc R U P E 2
H91H H 1.034135 0.964721 0.092147 0.167 Uiso 0.34(4) 1 calc R U P E 2
C92' C 0.933(7) 0.946(5) 0.122(3) 0.091(19) Uiso 0.34(4) 1 d D U P E 2
H91D H 0.881821 0.980750 0.106284 0.109 Uiso 0.34(4) 1 calc R U P E 2
H91E H 0.926486 0.966426 0.145048 0.109 Uiso 0.34(4) 1 calc R U P E 2
C93' C 0.909(7) 0.843(5) 0.119(2) 0.10(4) Uiso 0.34(4) 1 d D . P E 2
H93C H 0.837629 0.836748 0.116861 0.121 Uiso 0.34(4) 1 calc R U P E 2
H93D H 0.937045 0.812127 0.140748 0.121 Uiso 0.34(4) 1 calc R U P E 2
C94' C 0.939(6) 0.784(4) 0.0918(19) 0.060(14) Uiso 0.34(4) 1 d D U P E 2
H94C H 0.924054 0.822457 0.070779 0.072 Uiso 0.34(4) 1 calc R U P E 2
H94D H 1.009753 0.777299 0.097124 0.072 Uiso 0.34(4) 1 calc R U P E 2
C95' C 0.898(7) 0.687(5) 0.084(3) 0.088(18) Uiso 0.34(4) 1 d D U P E 2
H95C H 0.828752 0.695608 0.074136 0.106 Uiso 0.34(4) 1 calc R U P E 2
H95D H 0.899230 0.653902 0.106050 0.106 Uiso 0.34(4) 1 calc R U P E 2
C96' C 0.941(10) 0.622(7) 0.062(3) 0.089(16) Uiso 0.34(4) 1 d D U P E 2
H96D H 0.905242 0.560915 0.059668 0.133 Uiso 0.34(4) 1 calc R U P E 2
H96E H 0.937831 0.651399 0.039706 0.133 Uiso 0.34(4) 1 calc R U P E 2
H96F H 1.008752 0.609430 0.071820 0.133 Uiso 0.34(4) 1 calc R U P E 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
Ir1 C61 1.80(3) . ?
Ir1 C60 1.85(3) . ?
Ir1 C61' 1.90(7) . ?
Ir1 C65 2.29(2) . ?
Ir1 C62 2.29(2) . ?
Ir1 C66 2.31(2) . ?
Ir1 C63 2.32(2) . ?
Ir1 C64 2.36(2) . ?
Ir1 C60' 2.37(10) . ?
Mg1 O60 1.949(13) . ?
Mg1 N3 2.039(17) . ?
Mg1 N1 2.056(13) . ?
Mg1 Mg2 3.498(8) . ?
Mg2 O61 1.911(14) . ?
Mg2 N31 2.033(15) . ?
Mg2 N33 2.041(17) . ?
Mg2 C61' 2.72(8) . ?
N1 C1 1.32(2) . ?
N1 C6 1.43(2) . ?
C1 C2 1.42(3) . ?
C1 C4 1.52(3) . ?
C2 C3 1.43(3) . ?
C3 N3 1.29(2) . ?
C3 C5 1.53(3) . ?
N3 C18 1.44(2) . ?
C6 C11 1.41(3) . ?
C6 C7 1.42(3) . ?
C7 C8 1.38(3) . ?
C7 C12' 1.51(3) . ?
C7 C12 1.51(3) . ?
C8 C9 1.38(3) . ?
C9 C10 1.37(3) . ?
C10 C11 1.42(3) . ?
C11 C15 1.53(2) . ?
C12 C14 1.52(3) . ?
C12 C13 1.52(3) . ?
C12' C13' 1.52(3) . ?
C12' C14' 1.52(3) . ?
C15 C16 1.50(3) . ?
C15 C17 1.51(3) . ?
C18 C23 1.40(3) . ?
C18 C19 1.42(3) . ?
C19 C20 1.45(3) . ?
C19 C24 1.54(3) . ?
C19 C24' 1.54(3) . ?
C20 C21 1.43(3) . ?
C21 C22 1.30(3) . ?
C22 C23 1.37(3) . ?
C23 C27 1.53(4) . ?
C23 C27' 1.53(4) . ?
C24 C25 1.51(3) . ?
C24 C26 1.51(3) . ?
C24' C26' 1.51(3) . ?
C24' C25' 1.51(3) . ?
C27 C28 1.51(3) . ?
C27 C29 1.51(3) . ?
C27' C29' 1.51(3) . ?
C27' C28' 1.51(3) . ?
N31 C31 1.33(2) . ?
N31 C36 1.45(2) . ?
C31 C32 1.40(2) . ?
C31 C34 1.52(2) . ?
C32 C33 1.44(2) . ?
C33 N33 1.31(2) . ?
C33 C35 1.52(3) . ?
N33 C48 1.45(2) . ?
C36 C37 1.41(3) . ?
C36 C41 1.41(3) . ?
C37 C38 1.39(3) . ?
C37 C42 1.52(3) . ?
C38 C39 1.38(3) . ?
C39 C40 1.39(3) . ?
C40 C41 1.40(3) . ?
C41 C45 1.49(3) . ?
C42 C43 1.52(3) . ?
C42 C44 1.56(3) . ?
C45 C47 1.52(3) . ?
C45 C46 1.57(3) . ?
C48 C53 1.39(3) . ?
C48 C49 1.39(3) . ?
C49 C50 1.38(3) . ?
C49 C54 1.49(3) . ?
C50 C51 1.37(3) . ?
C51 C52 1.37(3) . ?
C52 C53 1.40(3) . ?
C53 C57 1.56(3) . ?
C54 C55 1.51(3) . ?
C54 C56 1.52(3) . ?
C57 C58 1.48(3) . ?
C57 C59 1.54(3) . ?
C60 O60 1.14(3) . ?
C61 O61 1.27(3) . ?
C60' O60 1.27(3) . ?
C61' O61 1.14(4) . ?
C62 C66 1.41(4) . ?
C62 C63 1.46(4) . ?
C62 C67 1.54(4) . ?
C63 C64 1.44(4) . ?
C63 C68 1.49(4) . ?
C64 C65 1.43(4) . ?
C64 C69 1.55(4) . ?
C65 C66 1.46(4) . ?
C65 C70 1.56(4) . ?
C66 C71 1.51(4) . ?
C81 C82 1.52(4) . ?
C82 C83 1.44(4) . ?
C83 C83 1.50(6) 3_666 ?
C91 C92 1.48(2) . ?
C92 C93 1.48(2) . ?
C93 C94 1.48(2) . ?
C94 C95 1.48(2) . ?
C95 C96 1.47(2) . ?
C91' C92' 1.48(2) . ?
C92' C93' 1.48(2) . ?
C93' C94' 1.48(2) . ?
C94' C95' 1.48(2) . ?
C95' C96' 1.48(2) . ?

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
C61 Ir1 C60 88.4(17) . . ?
C61 Ir1 C65 102.4(15) . . ?
C60 Ir1 C65 161.0(13) . . ?
C61' Ir1 C65 122(3) . . ?
C61 Ir1 C62 162.3(15) . . ?
C60 Ir1 C62 108.5(13) . . ?
C61' Ir1 C62 172(4) . . ?
C65 Ir1 C62 59.9(9) . . ?
C61 Ir1 C66 129.4(14) . . ?
C60 Ir1 C66 124.7(13) . . ?
C61' Ir1 C66 140(4) . . ?
C65 Ir1 C66 37.0(9) . . ?
C62 Ir1 C66 35.7(9) . . ?
C61 Ir1 C63 136.4(14) . . ?
C60 Ir1 C63 121.8(12) . . ?
C61' Ir1 C63 151(4) . . ?
C65 Ir1 C63 59.5(9) . . ?
C62 Ir1 C63 37.1(9) . . ?
C66 Ir1 C63 60.9(9) . . ?
C61 Ir1 C64 105.5(15) . . ?
C60 Ir1 C64 154.9(12) . . ?
C61' Ir1 C64 126(4) . . ?
C65 Ir1 C64 35.9(10) . . ?
C62 Ir1 C64 60.8(9) . . ?
C66 Ir1 C64 61.4(9) . . ?
C63 Ir1 C64 35.7(9) . . ?
C61' Ir1 C60' 86(4) . . ?
C65 Ir1 C60' 149.8(16) . . ?
C62 Ir1 C60' 90.7(14) . . ?
C66 Ir1 C60' 114.4(19) . . ?
C63 Ir1 C60' 102.0(14) . . ?
C64 Ir1 C60' 136.7(15) . . ?
O60 Mg1 N3 104.0(6) . . ?
O60 Mg1 N1 125.6(6) . . ?
N3 Mg1 N1 92.7(6) . . ?
O60 Mg1 Mg2 85.2(5) . . ?
N3 Mg1 Mg2 130.6(5) . . ?
N1 Mg1 Mg2 121.3(4) . . ?
O61 Mg2 N31 120.5(7) . . ?
O61 Mg2 N33 105.8(7) . . ?
N31 Mg2 N33 94.4(6) . . ?
O61 Mg2 C61' 20(2) . . ?
N31 Mg2 C61' 139(2) . . ?
N33 Mg2 C61' 108(3) . . ?
O61 Mg2 Mg1 87.2(5) . . ?
N31 Mg2 Mg1 121.5(5) . . ?
N33 Mg2 Mg1 128.9(5) . . ?
C61' Mg2 Mg1 70(2) . . ?
C1 N1 C6 118.3(13) . . ?
C1 N1 Mg1 121.2(12) . . ?
C6 N1 Mg1 120.4(11) . . ?
N1 C1 C2 125.1(16) . . ?
N1 C1 C4 122.4(17) . . ?
C2 C1 C4 112.5(17) . . ?
C1 C2 C3 127.8(18) . . ?
N3 C3 C2 124.1(19) . . ?
N3 C3 C5 123.2(19) . . ?
C2 C3 C5 112.3(18) . . ?
C3 N3 C18 117.8(16) . . ?
C3 N3 Mg1 122.9(13) . . ?
C18 N3 Mg1 119.3(12) . . ?
C11 C6 C7 119.8(18) . . ?
C11 C6 N1 121.1(16) . . ?
C7 C6 N1 118.9(16) . . ?
C8 C7 C6 118.9(18) . . ?
C8 C7 C12' 121(2) . . ?
C6 C7 C12' 120(2) . . ?
C8 C7 C12 120(2) . . ?
C6 C7 C12 121(2) . . ?
C9 C8 C7 122.4(18) . . ?
C10 C9 C8 118(2) . . ?
C9 C10 C11 122.7(18) . . ?
C6 C11 C10 117.7(16) . . ?
C6 C11 C15 123.0(17) . . ?
C10 C11 C15 119.3(17) . . ?
C7 C12 C14 112(3) . . ?
C7 C12 C13 111(2) . . ?
C14 C12 C13 114(3) . . ?
C7 C12' C13' 104(3) . . ?
C7 C12' C14' 114(4) . . ?
C13' C12' C14' 114(3) . . ?
C16 C15 C17 109.2(17) . . ?
C16 C15 C11 111.3(17) . . ?
C17 C15 C11 112.6(17) . . ?
C23 C18 C19 119.9(18) . . ?
C23 C18 N3 119.9(18) . . ?
C19 C18 N3 120.2(17) . . ?
C18 C19 C20 118.7(19) . . ?
C18 C19 C24 122(2) . . ?
C20 C19 C24 119(2) . . ?
C18 C19 C24' 122(3) . . ?
C20 C19 C24' 117(3) . . ?
C21 C20 C19 117(2) . . ?
C22 C21 C20 122(2) . . ?
C21 C22 C23 123(3) . . ?
C22 C23 C18 119(2) . . ?
C22 C23 C27 118(3) . . ?
C18 C23 C27 121(3) . . ?
C22 C23 C27' 121(3) . . ?
C18 C23 C27' 119(3) . . ?
C25 C24 C26 113(3) . . ?
C25 C24 C19 113(2) . . ?
C26 C24 C19 106(3) . . ?
C26' C24' C25' 113(3) . . ?
C26' C24' C19 121(5) . . ?
C25' C24' C19 106(4) . . ?
C28 C27 C29 109(3) . . ?
C28 C27 C23 107(4) . . ?
C29 C27 C23 114(4) . . ?
C29' C27' C28' 110(3) . . ?
C29' C27' C23 110(3) . . ?
C28' C27' C23 113(4) . . ?
C31 N31 C36 116.9(14) . . ?
C31 N31 Mg2 122.6(12) . . ?
C36 N31 Mg2 120.5(11) . . ?
N31 C31 C32 122.6(15) . . ?
N31 C31 C34 122.9(16) . . ?
C32 C31 C34 114.4(15) . . ?
C31 C32 C33 129.9(16) . . ?
N33 C33 C32 123.8(17) . . ?
N33 C33 C35 123.4(17) . . ?
C32 C33 C35 112.7(17) . . ?
C33 N33 C48 117.6(16) . . ?
C33 N33 Mg2 121.4(12) . . ?
C48 N33 Mg2 120.7(12) . . ?
C37 C36 C41 121.3(18) . . ?
C37 C36 N31 119.4(16) . . ?
C41 C36 N31 119.2(15) . . ?
C38 C37 C36 117.7(18) . . ?
C38 C37 C42 119.0(17) . . ?
C36 C37 C42 123.2(18) . . ?
C39 C38 C37 123.0(19) . . ?
C38 C39 C40 118(2) . . ?
C39 C40 C41 123(2) . . ?
C40 C41 C36 117.2(18) . . ?
C40 C41 C45 119.7(18) . . ?
C36 C41 C45 123.1(18) . . ?
C37 C42 C43 109.9(18) . . ?
C37 C42 C44 111.6(16) . . ?
C43 C42 C44 111.1(15) . . ?
C41 C45 C47 111.3(17) . . ?
C41 C45 C46 112.8(17) . . ?
C47 C45 C46 110.3(16) . . ?
C53 C48 C49 122.0(18) . . ?
C53 C48 N33 118.3(16) . . ?
C49 C48 N33 119.6(16) . . ?
C50 C49 C48 116.6(19) . . ?
C50 C49 C54 120.9(19) . . ?
C48 C49 C54 122.5(18) . . ?
C51 C50 C49 124(2) . . ?
C52 C51 C50 118(2) . . ?
C51 C52 C53 122(2) . . ?
C48 C53 C52 117.7(19) . . ?
C48 C53 C57 122.6(17) . . ?
C52 C53 C57 119.6(18) . . ?
C49 C54 C55 112(2) . . ?
C49 C54 C56 114(2) . . ?
C55 C54 C56 107.5(19) . . ?
C58 C57 C59 108.7(17) . . ?
C58 C57 C53 109.6(19) . . ?
C59 C57 C53 114.6(19) . . ?
O60 C60 Ir1 168(3) . . ?
O61 C61 Ir1 151(4) . . ?
O60 C60' Ir1 105(5) . . ?
O61 C61' Ir1 155(10) . . ?
O61 C61' Mg2 36(4) . . ?
Ir1 C61' Mg2 159(6) . . ?
C60 O60 Mg1 144(2) . . ?
C60' O60 Mg1 170(4) . . ?
C61' O61 Mg2 124(6) . . ?
C61 O61 Mg2 150(2) . . ?
C66 C62 C63 109(2) . . ?
C66 C62 C67 125(2) . . ?
C63 C62 C67 126(2) . . ?
C66 C62 Ir1 72.8(13) . . ?
C63 C62 Ir1 72.5(14) . . ?
C67 C62 Ir1 124.5(15) . . ?
C64 C63 C62 108(2) . . ?
C64 C63 C68 121(3) . . ?
C62 C63 C68 131(3) . . ?
C64 C63 Ir1 73.9(14) . . ?
C62 C63 Ir1 70.4(14) . . ?
C68 C63 Ir1 124.9(16) . . ?
C65 C64 C63 106(2) . . ?
C65 C64 C69 132(3) . . ?
C63 C64 C69 122(3) . . ?
C65 C64 Ir1 69.2(14) . . ?
C63 C64 Ir1 70.4(14) . . ?
C69 C64 Ir1 127.2(17) . . ?
C64 C65 C66 111(2) . . ?
C64 C65 C70 126(3) . . ?
C66 C65 C70 123(3) . . ?
C64 C65 Ir1 74.9(14) . . ?
C66 C65 Ir1 72.2(13) . . ?
C70 C65 Ir1 124.0(16) . . ?
C62 C66 C65 106(2) . . ?
C62 C66 C71 126(3) . . ?
C65 C66 C71 128(3) . . ?
C62 C66 Ir1 71.5(13) . . ?
C65 C66 Ir1 70.8(13) . . ?
C71 C66 Ir1 124.1(17) . . ?
C83 C82 C81 118(3) . . ?
C82 C83 C83 121(3) . 3_666 ?
C93 C92 C91 119(3) . . ?
C94 C93 C92 120(3) . . ?
C95 C94 C93 120(2) . . ?
C96 C95 C94 121(2) . . ?
C91' C92' C93' 120(3) . . ?
C92' C93' C94' 120(3) . . ?
C95' C94' C93' 120(3) . . ?
C94' C95' C96' 120(3) . . ?

_refine_diff_density_max         2.013
_refine_diff_density_min         -2.187
_refine_diff_density_rms         0.270


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3d
_database_code_depnum_ccdc_archive 'CCDC 2116005'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_3d                  
;
PROBLEM: Hirshfeld Test Diff for    C01Y     --C022     .        9.0 s.u.
RESPONSE: A consequence of a small crystal sample and a lack of high angle data. This has no significant effect on any aspect of the structure.
;
# Added during the CSD deposition process: Friday 15 October 2021 05:10 PM
# end Validation Reply Form

_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H90 Cr Mg2 N4 O3'
_chemical_formula_sum            'C67 H90 Cr Mg2 N4 O3'
_chemical_formula_weight         1100.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C67 H91 Cr1 Mg2 N4 O3'
_chemical_oxdiff_usercomment     JMP-084
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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3628(2)
_cell_length_b                   12.9497(2)
_cell_length_c                   35.8850(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.436(2)
_cell_angle_gamma                90
_cell_volume                     7042.50(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6270
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      72.7450
_cell_measurement_theta_min      4.4730
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            23388
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.375
_diffrn_reflns_theta_min         3.515
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 104.00   1.00   15.20    --   42.36  38.00  30.00   86
  2  ω     86.00 133.00   1.00   73.92    --  105.13 -30.00 -30.00   47
  3  ω     86.00 174.00   1.00   73.92    --  105.13  30.00 -60.00   88
  4  ω     73.00 178.00   1.00   73.92    --  105.13  77.00 -30.00  105
  5  ω     28.00 109.00   1.00   73.92    --  105.13 -95.00 -90.00   81
  6  ω     29.00  64.00   1.00   73.92    --  105.13 -30.00 -30.00   35
  7  ω      6.00  98.00   1.00   15.20    --   42.36-125.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0708528000
_diffrn_orient_matrix_UB_12      0.0482582000
_diffrn_orient_matrix_UB_13      0.0204516000
_diffrn_orient_matrix_UB_21      -0.0628274000
_diffrn_orient_matrix_UB_22      -0.0901498000
_diffrn_orient_matrix_UB_23      -0.0133587000
_diffrn_orient_matrix_UB_31      0.0369898000
_diffrn_orient_matrix_UB_32      -0.0607422000
_diffrn_orient_matrix_UB_33      0.0360194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9836
_reflns_number_total             13503
_reflns_odcompleteness_completeness 98.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13503
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C01U \\sim C2 \\sim C01S: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1A
3. Others
 Sof(C1)=Sof(H1A)=Sof(C2)=1-FVAR(1)
 Sof(C01S)=Sof(H6)=Sof(C01U)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010), C015(H015),
 C01B(H01H), C01J(H01W)
4.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00N(H00N), C00S(H00S), C00X(H00X), C00Y(H00Y),
 C011(H011), C014(H014), C017(H017), C018(H018), C019(H019), C01A(H01G),
 C01E(H01L), C01F(H01M), C01M(H01), C01S(H6), C01T(H7), C01V(H8), C01X(H10),
 C01Y(H11), C022(H022), C1(H1A)
4.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C016(H01D,H01E,H01F), C01D(H01I,H01J,H01K), C01G(H01N,
 H01O,H01P), C01H(H01Q,H01R,H01S), C01I(H01T,H01U,H01V), C01K(H01X,H01Y,H),
 C01L(H01Z,HA,HB), C01N(H1,HC,HD), C01O(H2,HE,HF), C01P(H3,HG,HH), C01Q(H4,HI,
 HJ), C01R(H5,HK,HL), C01W(H9,HM,HN), C01Z(H12,HO,HP), C020(H02A,H02B,H02C),
 C021(H02D,H02E,H02F), C023(H02G,H02H,H02I), C024(H02J,H02K,H02L), C025(H02M,
 H02N,H02O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cr01 Cr 0.76128(3) 0.40338(3) 0.58906(2) 0.04274(12) Uani 1 1 d . . . . .
Mg02 Mg 0.62090(5) 0.66209(5) 0.64732(2) 0.03353(16) Uani 1 1 d . . . . .
Mg03 Mg 0.81180(5) 0.74841(6) 0.61426(2) 0.03599(16) Uani 1 1 d . . . . .
O004 O 0.63041(12) 0.53646(13) 0.61800(5) 0.0459(4) Uani 1 1 d . . . . .
O005 O 0.84946(12) 0.60389(13) 0.61164(5) 0.0485(4) Uani 1 1 d . . . . .
N006 N 0.51337(11) 0.75720(14) 0.64397(5) 0.0344(4) Uani 1 1 d . . . . .
N007 N 0.88623(13) 0.86160(15) 0.64423(5) 0.0394(4) Uani 1 1 d . . . . .
N008 N 0.82572(13) 0.80971(15) 0.56303(5) 0.0388(4) Uani 1 1 d . . . . .
N009 N 0.60174(12) 0.59981(14) 0.69771(5) 0.0358(4) Uani 1 1 d . . . . .
C00A C 0.47626(15) 0.77927(18) 0.67420(7) 0.0397(5) Uani 1 1 d . . . . .
C00B C 0.47370(14) 0.79781(18) 0.60802(6) 0.0374(5) Uani 1 1 d . . . . .
C00C C 0.58423(16) 0.41180(18) 0.69781(7) 0.0425(5) Uani 1 1 d . . . . .
C00D C 0.63601(15) 0.49940(17) 0.70952(6) 0.0369(5) Uani 1 1 d . . . . .
C00E C 0.74149(17) 0.72542(19) 0.50614(7) 0.0456(5) Uani 1 1 d . . . . .
C00F C 0.92074(15) 0.84642(19) 0.68387(7) 0.0421(5) Uani 1 1 d . . . . .
C00G C 0.55618(16) 0.64948(18) 0.72067(6) 0.0414(5) Uani 1 1 d . . . . .
C00H C 0.40802(15) 0.7401(2) 0.58524(7) 0.0438(5) Uani 1 1 d . . . . .
C00I C 0.50286(17) 0.73546(19) 0.71008(7) 0.0445(5) Uani 1 1 d . . . . .
H00I H 0.481780 0.768729 0.729770 0.053 Uiso 1 1 calc R U . . .
C00J C 0.71988(16) 0.48930(19) 0.73161(6) 0.0417(5) Uani 1 1 d . . . . .
C00K C 0.50312(16) 0.89200(18) 0.59493(7) 0.0436(5) Uani 1 1 d . . . . .
C00L C 0.82188(16) 0.74560(18) 0.53001(6) 0.0410(5) Uani 1 1 d . . . . .
C00M C 0.61742(19) 0.3154(2) 0.71038(8) 0.0506(6) Uani 1 1 d . . . . .
H00M H 0.584589 0.256479 0.702823 0.061 Uiso 1 1 calc R U . . .
C00N C 0.7430(2) 0.6647(2) 0.47424(7) 0.0524(6) Uani 1 1 d . . . . .
H00N H 0.690334 0.651758 0.458065 0.063 Uiso 1 1 calc R U . . .
C00O C 0.84689(17) 0.90871(19) 0.55950(7) 0.0440(5) Uani 1 1 d . . . . .
C00P C 0.87382(17) 0.8837(2) 0.71183(7) 0.0482(6) Uani 1 1 d . . . . .
C00Q C 0.89975(16) 0.95232(18) 0.62875(7) 0.0446(5) Uani 1 1 d . . . . .
O00R O 0.8234(2) 0.3217(3) 0.66671(7) 0.0969(9) Uani 1 1 d . . . . .
C00S C 0.74812(18) 0.3907(2) 0.74390(7) 0.0494(6) Uani 1 1 d . . . . .
H00S H 0.802525 0.383080 0.759384 0.059 Uiso 1 1 calc R U . . .
C00T C 0.99940(16) 0.7903(2) 0.69361(7) 0.0479(6) Uani 1 1 d . . . . .
C00U C 0.57329(19) 0.9576(2) 0.61851(8) 0.0518(6) Uani 1 1 d . . . . .
H00U H 0.597529 0.918064 0.641120 0.062 Uiso 1 1 calc R U . . .
C00V C 0.78067(18) 0.5802(2) 0.74042(8) 0.0521(6) Uani 1 1 d . . . . .
H00V H 0.744468 0.642947 0.737604 0.063 Uiso 1 1 calc R U . . .
C00W C 0.49484(18) 0.4208(2) 0.67269(8) 0.0539(6) Uani 1 1 d . . . . .
H00W H 0.496122 0.483455 0.657492 0.065 Uiso 1 1 calc R U . . .
C00X C 0.87527(17) 0.97449(19) 0.59000(8) 0.0478(6) Uani 1 1 d . . . . .
H00X H 0.878496 1.043891 0.583699 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.69764(19) 0.3053(2) 0.73370(8) 0.0534(6) Uani 1 1 d . . . . .
H00Y H 0.717386 0.240474 0.742486 0.064 Uiso 1 1 calc R U . . .
C00Z C 0.37778(18) 0.6365(2) 0.59799(8) 0.0543(6) Uani 1 1 d . . . . .
H00Z H 0.405493 0.625667 0.624296 0.065 Uiso 1 1 calc R U . . .
C010 C 0.65486(17) 0.7664(2) 0.51502(7) 0.0494(6) Uani 1 1 d . . . . .
H010 H 0.668552 0.819395 0.534613 0.059 Uiso 1 1 calc R U . . .
C011 C 0.37138(18) 0.7789(2) 0.54969(8) 0.0550(7) Uani 1 1 d . . . . .
H011 H 0.327357 0.741564 0.534566 0.066 Uiso 1 1 calc R U . . .
C012 C 0.90092(18) 0.7024(2) 0.52206(7) 0.0492(6) Uani 1 1 d . . . . .
C013 C 0.3982(2) 0.8517(2) 0.67084(9) 0.0600(7) Uani 1 1 d . . . . .
H01A H 0.412840 0.915818 0.659989 0.090 Uiso 1 1 calc R U . . .
H01B H 0.383573 0.864132 0.695456 0.090 Uiso 1 1 calc R U . . .
H01C H 0.348558 0.820982 0.654955 0.090 Uiso 1 1 calc R U . . .
C014 C 0.4652(2) 0.9265(2) 0.55888(8) 0.0565(7) Uani 1 1 d . . . . .
H014 H 0.484743 0.988028 0.549722 0.068 Uiso 1 1 calc R U . . .
C015 C 1.04692(17) 0.7447(2) 0.66328(8) 0.0539(6) Uani 1 1 d . . . . .
H015 H 1.001554 0.726951 0.641727 0.065 Uiso 1 1 calc R U . . .
C016 C 0.5587(2) 0.6111(2) 0.76080(8) 0.0613(8) Uani 1 1 d . . . . .
H01D H 0.545211 0.538740 0.760401 0.092 Uiso 1 1 calc R U . . .
H01E H 0.516077 0.648215 0.772370 0.092 Uiso 1 1 calc R U . . .
H01F H 0.616572 0.622231 0.775026 0.092 Uiso 1 1 calc R U . . .
C017 C 0.8980(2) 0.6416(2) 0.48983(8) 0.0577(7) Uani 1 1 d . . . . .
H017 H 0.949882 0.612721 0.484382 0.069 Uiso 1 1 calc R U . . .
C018 C 0.8201(2) 0.6233(2) 0.46591(8) 0.0588(7) Uani 1 1 d . . . . .
H018 H 0.819417 0.583339 0.444331 0.071 Uiso 1 1 calc R U . . .
C019 C 1.03270(18) 0.7774(2) 0.73190(8) 0.0575(7) Uani 1 1 d . . . . .
H019 H 1.085003 0.741051 0.738975 0.069 Uiso 1 1 calc R U . . .
C01A C 0.9115(2) 0.8686(3) 0.74946(8) 0.0603(7) Uani 1 1 d . . . . .
H01G H 0.882633 0.893932 0.768396 0.072 Uiso 1 1 calc R U . . .
C01B C 0.78477(19) 0.9357(2) 0.70253(8) 0.0542(6) Uani 1 1 d . . . . .
H01H H 0.769112 0.939007 0.674965 0.065 Uiso 1 1 calc R U . . .
C01C C 0.7975(2) 0.3532(3) 0.63726(8) 0.0613(7) Uani 1 1 d . . . . .
C01D C 0.8404(2) 0.9562(2) 0.52046(8) 0.0621(7) Uani 1 1 d . . . . .
H01I H 0.879944 0.921095 0.506635 0.093 Uiso 1 1 calc R U . . .
H01J H 0.855978 1.027964 0.522806 0.093 Uiso 1 1 calc R U . . .
H01K H 0.781010 0.949585 0.507245 0.093 Uiso 1 1 calc R U . . .
C01E C 0.3993(2) 0.8712(2) 0.53670(8) 0.0624(8) Uani 1 1 d . . . . .
H01L H 0.373918 0.896103 0.513103 0.075 Uiso 1 1 calc R U . . .
C01F C 0.9898(2) 0.8174(3) 0.75933(8) 0.0648(8) Uani 1 1 d . . . . .
H01M H 1.013934 0.809608 0.784686 0.078 Uiso 1 1 calc R U . . .
C01G C 0.9461(2) 1.0400(2) 0.65215(9) 0.0616(7) Uani 1 1 d . . . . .
H01N H 0.961240 1.018364 0.677987 0.092 Uiso 1 1 calc R U . . .
H01O H 0.907535 1.098727 0.650700 0.092 Uiso 1 1 calc R U . . .
H01P H 0.998777 1.058371 0.642559 0.092 Uiso 1 1 calc R U . . .
C01H C 0.6487(2) 0.9842(3) 0.59777(10) 0.0693(8) Uani 1 1 d . . . . .
H01Q H 0.673060 0.921776 0.589320 0.104 Uiso 1 1 calc R U . . .
H01R H 0.693597 1.020563 0.614476 0.104 Uiso 1 1 calc R U . . .
H01S H 0.627250 1.026919 0.576381 0.104 Uiso 1 1 calc R U . . .
C01I C 0.4064(2) 0.5496(2) 0.57438(10) 0.0701(8) Uani 1 1 d . . . . .
H01T H 0.377815 0.557047 0.548657 0.105 Uiso 1 1 calc R U . . .
H01U H 0.390288 0.484475 0.584099 0.105 Uiso 1 1 calc R U . . .
H01V H 0.469213 0.552142 0.575454 0.105 Uiso 1 1 calc R U . . .
C01J C 0.98891(19) 0.7205(3) 0.54747(9) 0.0598(7) Uani 1 1 d . . . . .
H01W H 0.976670 0.756543 0.570060 0.072 Uiso 1 1 calc R U . . .
C01K C 0.7139(2) 0.8739(3) 0.71736(9) 0.0655(8) Uani 1 1 d . . . . .
H01X H 0.710468 0.806063 0.706403 0.098 Uiso 1 1 calc R U . . .
H01Y H 0.658019 0.908031 0.710712 0.098 Uiso 1 1 calc R U . . .
H H 0.728242 0.868364 0.744347 0.098 Uiso 1 1 calc R U . . .
C01L C 0.5980(3) 0.8165(3) 0.48104(11) 0.0856(12) Uani 1 1 d . . . . .
H01Z H 0.632575 0.865938 0.469887 0.128 Uiso 1 1 calc R U . . .
HA H 0.548800 0.850795 0.489045 0.128 Uiso 1 1 calc R U . . .
HB H 0.576745 0.764413 0.462767 0.128 Uiso 1 1 calc R U . . .
C01M C 0.7590(3) 0.2416(2) 0.56757(10) 0.0709(9) Uani 1 1 d . . . . .
H01 H 0.762648 0.179819 0.580930 0.085 Uiso 1 1 calc R U . . .
C01N C 0.4202(2) 0.4334(3) 0.69540(13) 0.0830(11) Uani 1 1 d . . . . .
H1 H 0.420280 0.375986 0.712322 0.124 Uiso 1 1 calc R U . . .
HC H 0.364896 0.435903 0.678537 0.124 Uiso 1 1 calc R U . . .
HD H 0.428443 0.496340 0.709691 0.124 Uiso 1 1 calc R U . . .
C01O C 0.4755(3) 0.3312(3) 0.64546(11) 0.0832(11) Uani 1 1 d . . . . .
H2 H 0.522372 0.324550 0.630941 0.125 Uiso 1 1 calc R U . . .
HE H 0.420896 0.343569 0.628799 0.125 Uiso 1 1 calc R U . . .
HF H 0.470829 0.268699 0.659393 0.125 Uiso 1 1 calc R U . . .
C01P C 0.8430(2) 0.5852(3) 0.71159(11) 0.0762(9) Uani 1 1 d . . . . .
H3 H 0.881178 0.526065 0.714518 0.114 Uiso 1 1 calc R U . . .
HG H 0.877772 0.647012 0.715487 0.114 Uiso 1 1 calc R U . . .
HH H 0.809287 0.585634 0.686568 0.114 Uiso 1 1 calc R U . . .
C01Q C 1.0346(2) 0.6196(3) 0.56047(12) 0.0804(10) Uani 1 1 d . . . . .
H4 H 0.994538 0.576119 0.571179 0.121 Uiso 1 1 calc R U . . .
HI H 1.085445 0.633715 0.579157 0.121 Uiso 1 1 calc R U . . .
HJ H 1.052660 0.585365 0.539275 0.121 Uiso 1 1 calc R U . . .
C01R C 0.6029(2) 0.6821(3) 0.53063(11) 0.0737(9) Uani 1 1 d . . . . .
H5 H 0.585746 0.630873 0.511505 0.111 Uiso 1 1 calc R U . . .
HK H 0.551081 0.711336 0.538244 0.111 Uiso 1 1 calc R U . . .
HL H 0.638757 0.650694 0.552051 0.111 Uiso 1 1 calc R U . . .
C01S C 0.8493(10) 0.5108(7) 0.6043(2) 0.058(2) Uiso 0.449(16) 1 d . U P A 1
H6 H 0.906386 0.484814 0.606662 0.070 Uiso 0.449(16) 1 calc R U P A 1
C01T C 0.6787(3) 0.2839(3) 0.55505(10) 0.0763(9) Uani 1 1 d . . . . .
H7 H 0.627742 0.250088 0.559244 0.092 Uiso 1 1 calc R U . . .
C01U C 0.6866(7) 0.4813(6) 0.6080(2) 0.0455(18) Uiso 0.449(16) 1 d . U P A 1
C01V C 0.8360(3) 0.2891(3) 0.56077(12) 0.0825(11) Uani 1 1 d . . . . .
H8 H 0.890847 0.259851 0.569437 0.099 Uiso 1 1 calc R U . . .
C01W C 0.8330(3) 0.5794(3) 0.78061(10) 0.0941(13) Uani 1 1 d . . . . .
H9 H 0.793424 0.568471 0.798340 0.141 Uiso 1 1 calc R U . . .
HM H 0.862633 0.644339 0.785745 0.141 Uiso 1 1 calc R U . . .
HN H 0.875788 0.524712 0.782927 0.141 Uiso 1 1 calc R U . . .
C01X C 0.6725(3) 0.3793(3) 0.53564(10) 0.0887(13) Uani 1 1 d . . . . .
H10 H 0.617486 0.409521 0.528179 0.106 Uiso 1 1 calc R U . . .
C01Y C 0.7458(4) 0.4272(3) 0.52777(10) 0.0887(13) Uani 1 1 d . . . . .
H11 H 0.741212 0.488580 0.514161 0.106 Uiso 1 1 calc R U . . .
C01Z C 0.7843(3) 1.0465(3) 0.71782(14) 0.0932(12) Uani 1 1 d . . . . .
H12 H 0.798535 1.045327 0.744883 0.140 Uiso 1 1 calc R U . . .
HO H 0.726766 1.076147 0.710416 0.140 Uiso 1 1 calc R U . . .
HP H 0.827164 1.087131 0.707717 0.140 Uiso 1 1 calc R U . . .
C020 C 1.1076(2) 0.8237(3) 0.64931(11) 0.0781(10) Uani 1 1 d . . . . .
H02A H 1.074448 0.884540 0.640848 0.117 Uiso 1 1 calc R U . . .
H02B H 1.132436 0.794861 0.628750 0.117 Uiso 1 1 calc R U . . .
H02C H 1.154212 0.841517 0.669526 0.117 Uiso 1 1 calc R U . . .
C021 C 1.0501(3) 0.7890(3) 0.52908(13) 0.0903(12) Uani 1 1 d . . . . .
H02D H 1.060896 0.757540 0.506036 0.135 Uiso 1 1 calc R U . . .
H02E H 1.104971 0.797301 0.545955 0.135 Uiso 1 1 calc R U . . .
H02F H 1.023103 0.855287 0.523619 0.135 Uiso 1 1 calc R U . . .
C022 C 0.8290(4) 0.3828(3) 0.54042(12) 0.0984(16) Uani 1 1 d . . . . .
H022 H 0.879732 0.415475 0.535353 0.118 Uiso 1 1 calc R U . . .
C023 C 0.5350(3) 1.0577(3) 0.63133(14) 0.0980(14) Uani 1 1 d . . . . .
H02G H 0.511327 1.098218 0.609623 0.147 Uiso 1 1 calc R U . . .
H02H H 0.580725 1.096018 0.646880 0.147 Uiso 1 1 calc R U . . .
H02I H 0.488986 1.041910 0.645560 0.147 Uiso 1 1 calc R U . . .
C024 C 1.0961(3) 0.6471(4) 0.67556(14) 0.1013(14) Uani 1 1 d . . . . .
H02J H 1.143820 0.662233 0.695624 0.152 Uiso 1 1 calc R U . . .
H02K H 1.119185 0.617977 0.654586 0.152 Uiso 1 1 calc R U . . .
H02L H 1.056712 0.598553 0.684307 0.152 Uiso 1 1 calc R U . . .
C025 C 0.2774(3) 0.6325(4) 0.59614(17) 0.1086(16) Uani 1 1 d . . . . .
H02M H 0.259022 0.688387 0.610612 0.163 Uiso 1 1 calc R U . . .
H02N H 0.261271 0.567986 0.606322 0.163 Uiso 1 1 calc R U . . .
H02O H 0.248998 0.638499 0.570330 0.163 Uiso 1 1 calc R U . . .
HQ H 0.7116(12) 0.7380(15) 0.6334(5) 0.012(4) Uiso 1 1 d . . . . .
C1 C 0.6523(7) 0.4598(6) 0.60205(19) 0.0512(18) Uani 0.551(16) 1 d . U P A 2
H1A H 0.604365 0.416852 0.593943 0.061 Uiso 0.551(16) 1 calc R U P A 2
C2 C 0.8108(6) 0.5219(4) 0.60149(14) 0.0439(15) Uani 0.551(16) 1 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
Cr01 C01C 1.846(3) . ?
Cr01 C01M 2.230(3) . ?
Cr01 C01S 1.955(10) . ?
Cr01 C01T 2.233(3) . ?
Cr01 C01U 1.747(8) . ?
Cr01 C01V 2.218(3) . ?
Cr01 C01X 2.185(3) . ?
Cr01 C01Y 2.195(3) . ?
Cr01 C022 2.190(3) . ?
Cr01 C1 1.952(7) . ?
Cr01 C2 1.738(6) . ?
Mg02 Mg03 3.5212(10) . ?
Mg02 O004 1.9560(17) . ?
Mg02 N006 2.0482(18) . ?
Mg02 N009 2.0446(19) . ?
Mg02 HQ 1.839(19) . ?
Mg03 O005 1.9658(18) . ?
Mg03 N007 2.052(2) . ?
Mg03 N008 2.046(2) . ?
Mg03 HQ 1.792(18) . ?
O004 C01U 1.219(8) . ?
O004 C1 1.221(6) . ?
O005 C01S 1.233(9) . ?
O005 C2 1.242(6) . ?
N006 C00A 1.336(3) . ?
N006 C00B 1.433(3) . ?
N007 C00F 1.448(3) . ?
N007 C00Q 1.330(3) . ?
N008 C00L 1.440(3) . ?
N008 C00O 1.334(3) . ?
N009 C00D 1.440(3) . ?
N009 C00G 1.331(3) . ?
C00A C00I 1.405(3) . ?
C00A C013 1.511(3) . ?
C00B C00H 1.406(3) . ?
C00B C00K 1.408(4) . ?
C00C C00D 1.409(3) . ?
C00C C00M 1.395(3) . ?
C00C C00W 1.519(4) . ?
C00D C00J 1.404(3) . ?
C00E C00L 1.407(3) . ?
C00E C00N 1.392(4) . ?
C00E C010 1.515(4) . ?
C00F C00P 1.413(4) . ?
C00F C00T 1.405(4) . ?
C00G C00I 1.397(3) . ?
C00G C016 1.518(3) . ?
C00H C00Z 1.514(4) . ?
C00H C011 1.400(4) . ?
C00I H00I 0.9300 . ?
C00J C00S 1.396(3) . ?
C00J C00V 1.504(4) . ?
C00K C00U 1.517(4) . ?
C00K C014 1.402(4) . ?
C00L C012 1.408(4) . ?
C00M H00M 0.9300 . ?
C00M C00Y 1.378(4) . ?
C00N H00N 0.9300 . ?
C00N C018 1.377(4) . ?
C00O C00X 1.399(4) . ?
C00O C01D 1.518(4) . ?
C00P C01A 1.393(4) . ?
C00P C01B 1.512(4) . ?
C00Q C00X 1.409(4) . ?
C00Q C01G 1.518(4) . ?
O00R C01C 1.142(4) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.366(4) . ?
C00T C015 1.525(4) . ?
C00T C019 1.395(4) . ?
C00U H00U 0.9800 . ?
C00U C01H 1.516(4) . ?
C00U C023 1.525(5) . ?
C00V H00V 0.9800 . ?
C00V C01P 1.522(5) . ?
C00V C01W 1.532(4) . ?
C00W H00W 0.9800 . ?
C00W C01N 1.520(5) . ?
C00W C01O 1.514(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9800 . ?
C00Z C01I 1.517(5) . ?
C00Z C025 1.534(5) . ?
C010 H010 0.9800 . ?
C010 C01L 1.524(4) . ?
C010 C01R 1.513(4) . ?
C011 H011 0.9300 . ?
C011 C01E 1.377(5) . ?
C012 C017 1.394(4) . ?
C012 C01J 1.520(4) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C014 C01E 1.381(4) . ?
C015 H015 0.9800 . ?
C015 C020 1.523(4) . ?
C015 C024 1.502(5) . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.374(4) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01F 1.373(5) . ?
C01A H01G 0.9300 . ?
C01A C01F 1.368(5) . ?
C01B H01H 0.9800 . ?
C01B C01K 1.517(4) . ?
C01B C01Z 1.536(4) . ?
C01D H01I 0.9600 . ?
C01D H01J 0.9600 . ?
C01D H01K 0.9600 . ?
C01E H01L 0.9300 . ?
C01F H01M 0.9300 . ?
C01G H01N 0.9600 . ?
C01G H01O 0.9600 . ?
C01G H01P 0.9600 . ?
C01H H01Q 0.9600 . ?
C01H H01R 0.9600 . ?
C01H H01S 0.9600 . ?
C01I H01T 0.9600 . ?
C01I H01U 0.9600 . ?
C01I H01V 0.9600 . ?
C01J H01W 0.9800 . ?
C01J C01Q 1.519(5) . ?
C01J C021 1.520(5) . ?
C01K H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 0.9600 . ?
C01L H01Z 0.9600 . ?
C01L HA 0.9600 . ?
C01L HB 0.9600 . ?
C01M H01 0.9300 . ?
C01M C01T 1.358(5) . ?
C01M C01V 1.389(5) . ?
C01N H1 0.9600 . ?
C01N HC 0.9600 . ?
C01N HD 0.9600 . ?
C01O H2 0.9600 . ?
C01O HE 0.9600 . ?
C01O HF 0.9600 . ?
C01P H3 0.9600 . ?
C01P HG 0.9600 . ?
C01P HH 0.9600 . ?
C01Q H4 0.9600 . ?
C01Q HI 0.9600 . ?
C01Q HJ 0.9600 . ?
C01R H5 0.9600 . ?
C01R HK 0.9600 . ?
C01R HL 0.9600 . ?
C01S H6 0.9300 . ?
C01T H7 0.9300 . ?
C01T C01X 1.414(6) . ?
C01V H8 0.9300 . ?
C01V C022 1.411(6) . ?
C01W H9 0.9600 . ?
C01W HM 0.9600 . ?
C01W HN 0.9600 . ?
C01X H10 0.9300 . ?
C01X C01Y 1.356(7) . ?
C01Y H11 0.9300 . ?
C01Y C022 1.407(7) . ?
C01Z H12 0.9600 . ?
C01Z HO 0.9600 . ?
C01Z HP 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H022 0.9300 . ?
C023 H02G 0.9600 . ?
C023 H02H 0.9600 . ?
C023 H02I 0.9600 . ?
C024 H02J 0.9600 . ?
C024 H02K 0.9600 . ?
C024 H02L 0.9600 . ?
C025 H02M 0.9600 . ?
C025 H02N 0.9600 . ?
C025 H02O 0.9600 . ?
C1 H1A 0.9300 . ?

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
C01C Cr01 C01M 88.78(14) . . ?
C01C Cr01 C01S 84.2(3) . . ?
C01C Cr01 C01T 108.98(15) . . ?
C01C Cr01 C01V 95.45(16) . . ?
C01C Cr01 C01X 145.14(18) . . ?
C01C Cr01 C01Y 162.70(16) . . ?
C01C Cr01 C022 126.47(19) . . ?
C01C Cr01 C1 92.7(2) . . ?
C01M Cr01 C01T 35.42(14) . . ?
C01S Cr01 C01M 137.4(4) . . ?
C01S Cr01 C01T 162.0(3) . . ?
C01S Cr01 C01V 102.5(4) . . ?
C01S Cr01 C01X 130.6(3) . . ?
C01S Cr01 C01Y 97.9(3) . . ?
C01S Cr01 C022 85.0(3) . . ?
C01U Cr01 C01C 87.4(3) . . ?
C01U Cr01 C01M 134.7(4) . . ?
C01U Cr01 C01S 87.0(4) . . ?
C01U Cr01 C01T 105.2(4) . . ?
C01U Cr01 C01V 170.2(4) . . ?
C01U Cr01 C01X 93.9(3) . . ?
C01U Cr01 C01Y 109.8(3) . . ?
C01U Cr01 C022 144.0(3) . . ?
C01V Cr01 C01M 36.40(14) . . ?
C01V Cr01 C01T 65.04(15) . . ?
C01X Cr01 C01M 65.83(14) . . ?
C01X Cr01 C01T 37.30(15) . . ?
C01X Cr01 C01V 78.39(17) . . ?
C01X Cr01 C01Y 36.07(18) . . ?
C01X Cr01 C022 66.0(2) . . ?
C01Y Cr01 C01M 78.01(14) . . ?
C01Y Cr01 C01T 65.87(16) . . ?
C01Y Cr01 C01V 67.29(17) . . ?
C022 Cr01 C01M 65.97(14) . . ?
C022 Cr01 C01T 77.41(16) . . ?
C022 Cr01 C01V 37.34(16) . . ?
C022 Cr01 C01Y 37.42(18) . . ?
C1 Cr01 C01M 117.9(4) . . ?
C1 Cr01 C01T 87.5(4) . . ?
C1 Cr01 C01V 152.5(4) . . ?
C1 Cr01 C01X 80.0(3) . . ?
C1 Cr01 C01Y 103.3(2) . . ?
C1 Cr01 C022 140.7(2) . . ?
C2 Cr01 C01C 91.0(2) . . ?
C2 Cr01 C01M 154.0(3) . . ?
C2 Cr01 C01T 159.7(2) . . ?
C2 Cr01 C01V 118.0(3) . . ?
C2 Cr01 C01X 122.4(2) . . ?
C2 Cr01 C01Y 96.0(2) . . ?
C2 Cr01 C022 93.8(2) . . ?
C2 Cr01 C1 88.0(3) . . ?
Mg03 Mg02 HQ 13.9(6) . . ?
O004 Mg02 Mg03 86.73(6) . . ?
O004 Mg02 N006 126.81(8) . . ?
O004 Mg02 N009 100.48(8) . . ?
O004 Mg02 HQ 99.9(6) . . ?
N006 Mg02 Mg03 119.84(6) . . ?
N006 Mg02 HQ 107.6(6) . . ?
N009 Mg02 Mg03 132.21(6) . . ?
N009 Mg02 N006 93.30(8) . . ?
N009 Mg02 HQ 132.5(6) . . ?
Mg02 Mg03 HQ 14.3(6) . . ?
O005 Mg03 Mg02 88.96(6) . . ?
O005 Mg03 N007 124.21(9) . . ?
O005 Mg03 N008 104.57(8) . . ?
O005 Mg03 HQ 103.0(6) . . ?
N007 Mg03 Mg02 118.27(6) . . ?
N007 Mg03 HQ 107.0(6) . . ?
N008 Mg03 Mg02 129.91(6) . . ?
N008 Mg03 N007 93.58(8) . . ?
N008 Mg03 HQ 126.7(6) . . ?
C01U O004 Mg02 139.9(5) . . ?
C1 O004 Mg02 168.4(6) . . ?
C01S O005 Mg03 161.8(7) . . ?
C2 O005 Mg03 134.3(4) . . ?
C00A N006 Mg02 121.88(15) . . ?
C00A N006 C00B 118.49(18) . . ?
C00B N006 Mg02 119.56(14) . . ?
C00F N007 Mg03 120.05(15) . . ?
C00Q N007 Mg03 121.59(16) . . ?
C00Q N007 C00F 118.2(2) . . ?
C00L N008 Mg03 121.30(15) . . ?
C00O N008 Mg03 121.42(16) . . ?
C00O N008 C00L 116.99(19) . . ?
C00D N009 Mg02 121.19(13) . . ?
C00G N009 Mg02 121.56(15) . . ?
C00G N009 C00D 117.25(18) . . ?
N006 C00A C00I 124.0(2) . . ?
N006 C00A C013 120.4(2) . . ?
C00I C00A C013 115.5(2) . . ?
C00H C00B N006 119.2(2) . . ?
C00H C00B C00K 120.4(2) . . ?
C00K C00B N006 120.4(2) . . ?
C00D C00C C00W 121.8(2) . . ?
C00M C00C C00D 117.7(2) . . ?
C00M C00C C00W 120.5(2) . . ?
C00C C00D N009 118.5(2) . . ?
C00J C00D N009 120.5(2) . . ?
C00J C00D C00C 121.0(2) . . ?
C00L C00E C010 121.4(2) . . ?
C00N C00E C00L 118.3(2) . . ?
C00N C00E C010 120.3(2) . . ?
C00P C00F N007 120.3(2) . . ?
C00T C00F N007 118.4(2) . . ?
C00T C00F C00P 121.2(2) . . ?
N009 C00G C00I 124.1(2) . . ?
N009 C00G C016 119.7(2) . . ?
C00I C00G C016 116.2(2) . . ?
C00B C00H C00Z 121.5(2) . . ?
C011 C00H C00B 118.8(2) . . ?
C011 C00H C00Z 119.7(2) . . ?
C00A C00I H00I 115.1 . . ?
C00G C00I C00A 129.8(2) . . ?
C00G C00I H00I 115.1 . . ?
C00D C00J C00V 121.8(2) . . ?
C00S C00J C00D 118.2(2) . . ?
C00S C00J C00V 120.0(2) . . ?
C00B C00K C00U 122.5(2) . . ?
C014 C00K C00B 118.5(2) . . ?
C014 C00K C00U 119.1(2) . . ?
C00E C00L N008 121.4(2) . . ?
C00E C00L C012 120.2(2) . . ?
C012 C00L N008 118.4(2) . . ?
C00C C00M H00M 119.2 . . ?
C00Y C00M C00C 121.6(3) . . ?
C00Y C00M H00M 119.2 . . ?
C00E C00N H00N 119.0 . . ?
C018 C00N C00E 121.9(3) . . ?
C018 C00N H00N 119.0 . . ?
N008 C00O C00X 124.1(2) . . ?
N008 C00O C01D 119.8(2) . . ?
C00X C00O C01D 116.1(2) . . ?
C00F C00P C01B 123.0(2) . . ?
C01A C00P C00F 117.4(3) . . ?
C01A C00P C01B 119.6(3) . . ?
N007 C00Q C00X 123.9(2) . . ?
N007 C00Q C01G 121.4(2) . . ?
C00X C00Q C01G 114.7(2) . . ?
C00J C00S H00S 119.3 . . ?
C00Y C00S C00J 121.5(2) . . ?
C00Y C00S H00S 119.3 . . ?
C00F C00T C015 121.1(2) . . ?
C019 C00T C00F 117.9(3) . . ?
C019 C00T C015 121.0(3) . . ?
C00K C00U H00U 107.9 . . ?
C00K C00U C023 111.8(3) . . ?
C01H C00U C00K 112.6(2) . . ?
C01H C00U H00U 107.9 . . ?
C01H C00U C023 108.6(3) . . ?
C023 C00U H00U 107.9 . . ?
C00J C00V H00V 107.7 . . ?
C00J C00V C01P 109.2(2) . . ?
C00J C00V C01W 113.8(3) . . ?
C01P C00V H00V 107.7 . . ?
C01P C00V C01W 110.4(3) . . ?
C01W C00V H00V 107.7 . . ?
C00C C00W H00W 107.2 . . ?
C00C C00W C01N 112.2(3) . . ?
C01N C00W H00W 107.2 . . ?
C01O C00W C00C 112.8(3) . . ?
C01O C00W H00W 107.2 . . ?
C01O C00W C01N 110.0(3) . . ?
C00O C00X C00Q 130.3(2) . . ?
C00O C00X H00X 114.9 . . ?
C00Q C00X H00X 114.9 . . ?
C00M C00Y H00Y 120.1 . . ?
C00S C00Y C00M 119.9(2) . . ?
C00S C00Y H00Y 120.1 . . ?
C00H C00Z H00Z 108.2 . . ?
C00H C00Z C01I 110.9(2) . . ?
C00H C00Z C025 111.9(3) . . ?
C01I C00Z H00Z 108.2 . . ?
C01I C00Z C025 109.4(3) . . ?
C025 C00Z H00Z 108.2 . . ?
C00E C010 H010 107.7 . . ?
C00E C010 C01L 112.9(2) . . ?
C01L C010 H010 107.7 . . ?
C01R C010 C00E 111.1(2) . . ?
C01R C010 H010 107.7 . . ?
C01R C010 C01L 109.6(3) . . ?
C00H C011 H011 119.4 . . ?
C01E C011 C00H 121.3(3) . . ?
C01E C011 H011 119.4 . . ?
C00L C012 C01J 121.9(2) . . ?
C017 C012 C00L 118.7(3) . . ?
C017 C012 C01J 119.3(2) . . ?
C00A C013 H01A 109.5 . . ?
C00A C013 H01B 109.5 . . ?
C00A C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00K C014 H014 119.3 . . ?
C01E C014 C00K 121.4(3) . . ?
C01E C014 H014 119.3 . . ?
C00T C015 H015 107.0 . . ?
C020 C015 C00T 111.5(3) . . ?
C020 C015 H015 107.0 . . ?
C024 C015 C00T 113.1(3) . . ?
C024 C015 H015 107.0 . . ?
C024 C015 C020 110.9(3) . . ?
C00G C016 H01D 109.5 . . ?
C00G C016 H01E 109.5 . . ?
C00G C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C012 C017 H017 119.3 . . ?
C018 C017 C012 121.5(3) . . ?
C018 C017 H017 119.3 . . ?
C00N C018 H018 120.3 . . ?
C017 C018 C00N 119.3(3) . . ?
C017 C018 H018 120.3 . . ?
C00T C019 H019 119.4 . . ?
C01F C019 C00T 121.3(3) . . ?
C01F C019 H019 119.4 . . ?
C00P C01A H01G 119.1 . . ?
C01F C01A C00P 121.8(3) . . ?
C01F C01A H01G 119.1 . . ?
C00P C01B H01H 107.8 . . ?
C00P C01B C01K 111.3(3) . . ?
C00P C01B C01Z 113.2(3) . . ?
C01K C01B H01H 107.8 . . ?
C01K C01B C01Z 108.8(3) . . ?
C01Z C01B H01H 107.8 . . ?
O00R C01C Cr01 177.1(3) . . ?
C00O C01D H01I 109.5 . . ?
C00O C01D H01J 109.5 . . ?
C00O C01D H01K 109.5 . . ?
H01I C01D H01J 109.5 . . ?
H01I C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
C011 C01E C014 119.7(3) . . ?
C011 C01E H01L 120.2 . . ?
C014 C01E H01L 120.2 . . ?
C019 C01F H01M 119.9 . . ?
C01A C01F C019 120.1(3) . . ?
C01A C01F H01M 119.9 . . ?
C00Q C01G H01N 109.5 . . ?
C00Q C01G H01O 109.5 . . ?
C00Q C01G H01P 109.5 . . ?
H01N C01G H01O 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?
C00U C01H H01Q 109.5 . . ?
C00U C01H H01R 109.5 . . ?
C00U C01H H01S 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
H01Q C01H H01S 109.5 . . ?
H01R C01H H01S 109.5 . . ?
C00Z C01I H01T 109.5 . . ?
C00Z C01I H01U 109.5 . . ?
C00Z C01I H01V 109.5 . . ?
H01T C01I H01U 109.5 . . ?
H01T C01I H01V 109.5 . . ?
H01U C01I H01V 109.5 . . ?
C012 C01J H01W 107.3 . . ?
C01Q C01J C012 111.8(3) . . ?
C01Q C01J H01W 107.3 . . ?
C01Q C01J C021 110.3(3) . . ?
C021 C01J C012 112.5(3) . . ?
C021 C01J H01W 107.3 . . ?
C01B C01K H01X 109.5 . . ?
C01B C01K H01Y 109.5 . . ?
C01B C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
C010 C01L H01Z 109.5 . . ?
C010 C01L HA 109.5 . . ?
C010 C01L HB 109.5 . . ?
H01Z C01L HA 109.5 . . ?
H01Z C01L HB 109.5 . . ?
HA C01L HB 109.5 . . ?
Cr01 C01M H01 129.3 . . ?
C01T C01M Cr01 72.40(19) . . ?
C01T C01M H01 119.4 . . ?
C01T C01M C01V 121.1(3) . . ?
C01V C01M Cr01 71.31(18) . . ?
C01V C01M H01 119.4 . . ?
C00W C01N H1 109.5 . . ?
C00W C01N HC 109.5 . . ?
C00W C01N HD 109.5 . . ?
H1 C01N HC 109.5 . . ?
H1 C01N HD 109.5 . . ?
HC C01N HD 109.5 . . ?
C00W C01O H2 109.5 . . ?
C00W C01O HE 109.5 . . ?
C00W C01O HF 109.5 . . ?
H2 C01O HE 109.5 . . ?
H2 C01O HF 109.5 . . ?
HE C01O HF 109.5 . . ?
C00V C01P H3 109.5 . . ?
C00V C01P HG 109.5 . . ?
C00V C01P HH 109.5 . . ?
H3 C01P HG 109.5 . . ?
H3 C01P HH 109.5 . . ?
HG C01P HH 109.5 . . ?
C01J C01Q H4 109.5 . . ?
C01J C01Q HI 109.5 . . ?
C01J C01Q HJ 109.5 . . ?
H4 C01Q HI 109.5 . . ?
H4 C01Q HJ 109.5 . . ?
HI C01Q HJ 109.5 . . ?
C010 C01R H5 109.5 . . ?
C010 C01R HK 109.5 . . ?
C010 C01R HL 109.5 . . ?
H5 C01R HK 109.5 . . ?
H5 C01R HL 109.5 . . ?
HK C01R HL 109.5 . . ?
Cr01 C01S H6 111.5 . . ?
O005 C01S Cr01 137.1(11) . . ?
O005 C01S H6 111.5 . . ?
Cr01 C01T H7 131.0 . . ?
C01M C01T Cr01 72.2(2) . . ?
C01M C01T H7 120.0 . . ?
C01M C01T C01X 119.9(4) . . ?
C01X C01T Cr01 69.5(2) . . ?
C01X C01T H7 120.0 . . ?
O004 C01U Cr01 174.2(7) . . ?
Cr01 C01V H8 128.9 . . ?
C01M C01V Cr01 72.30(18) . . ?
C01M C01V H8 120.7 . . ?
C01M C01V C022 118.5(4) . . ?
C022 C01V Cr01 70.26(19) . . ?
C022 C01V H8 120.7 . . ?
C00V C01W H9 109.5 . . ?
C00V C01W HM 109.5 . . ?
C00V C01W HN 109.5 . . ?
H9 C01W HM 109.5 . . ?
H9 C01W HN 109.5 . . ?
HM C01W HN 109.5 . . ?
Cr01 C01X H10 126.8 . . ?
C01T C01X Cr01 73.2(2) . . ?
C01T C01X H10 119.6 . . ?
C01Y C01X Cr01 72.3(2) . . ?
C01Y C01X C01T 120.7(4) . . ?
C01Y C01X H10 119.6 . . ?
Cr01 C01Y H11 129.2 . . ?
C01X C01Y Cr01 71.6(2) . . ?
C01X C01Y H11 120.4 . . ?
C01X C01Y C022 119.2(4) . . ?
C022 C01Y Cr01 71.1(2) . . ?
C022 C01Y H11 120.4 . . ?
C01B C01Z H12 109.5 . . ?
C01B C01Z HO 109.5 . . ?
C01B C01Z HP 109.5 . . ?
H12 C01Z HO 109.5 . . ?
H12 C01Z HP 109.5 . . ?
HO C01Z HP 109.5 . . ?
C015 C020 H02A 109.5 . . ?
C015 C020 H02B 109.5 . . ?
C015 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01J C021 H02D 109.5 . . ?
C01J C021 H02E 109.5 . . ?
C01J C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
Cr01 C022 H022 128.6 . . ?
C01V C022 Cr01 72.40(19) . . ?
C01V C022 H022 119.8 . . ?
C01Y C022 Cr01 71.5(2) . . ?
C01Y C022 C01V 120.4(4) . . ?
C01Y C022 H022 119.8 . . ?
C00U C023 H02G 109.5 . . ?
C00U C023 H02H 109.5 . . ?
C00U C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C015 C024 H02J 109.5 . . ?
C015 C024 H02K 109.5 . . ?
C015 C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C00Z C025 H02M 109.5 . . ?
C00Z C025 H02N 109.5 . . ?
C00Z C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
Cr01 C1 H1A 111.6 . . ?
O004 C1 Cr01 136.8(9) . . ?
O004 C1 H1A 111.6 . . ?
O005 C2 Cr01 176.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr01 C01M C01T C01X 52.5(3) . . . . ?
Cr01 C01M C01V C022 -54.8(3) . . . . ?
Cr01 C01T C01X C01Y 56.7(3) . . . . ?
Cr01 C01V C022 C01Y -55.1(3) . . . . ?
Cr01 C01X C01Y C022 54.7(3) . . . . ?
Cr01 C01Y C022 C01V 55.5(3) . . . . ?
Mg02 O004 C1 Cr01 -16.2(18) . . . . ?
Mg02 N006 C00A C00I -4.2(3) . . . . ?
Mg02 N006 C00A C013 178.6(2) . . . . ?
Mg02 N006 C00B C00H 87.7(2) . . . . ?
Mg02 N006 C00B C00K -89.3(2) . . . . ?
Mg02 N009 C00D C00C -87.1(2) . . . . ?
Mg02 N009 C00D C00J 91.7(2) . . . . ?
Mg02 N009 C00G C00I 13.7(3) . . . . ?
Mg02 N009 C00G C016 -167.9(2) . . . . ?
Mg03 O005 C01S Cr01 -20(2) . . . . ?
Mg03 N007 C00F C00P -94.5(2) . . . . ?
Mg03 N007 C00F C00T 82.8(2) . . . . ?
Mg03 N007 C00Q C00X -8.7(3) . . . . ?
Mg03 N007 C00Q C01G 173.1(2) . . . . ?
Mg03 N008 C00L C00E 89.5(2) . . . . ?
Mg03 N008 C00L C012 -90.1(2) . . . . ?
Mg03 N008 C00O C00X 10.9(3) . . . . ?
Mg03 N008 C00O C01D -168.9(2) . . . . ?
N006 C00A C00I C00G -14.6(4) . . . . ?
N006 C00B C00H C00Z 0.6(3) . . . . ?
N006 C00B C00H C011 -178.2(2) . . . . ?
N006 C00B C00K C00U -3.5(3) . . . . ?
N006 C00B C00K C014 177.2(2) . . . . ?
N007 C00F C00P C01A -178.7(2) . . . . ?
N007 C00F C00P C01B 3.1(4) . . . . ?
N007 C00F C00T C015 -0.9(3) . . . . ?
N007 C00F C00T C019 179.1(2) . . . . ?
N007 C00Q C00X C00O -11.3(5) . . . . ?
N008 C00L C012 C017 -179.0(2) . . . . ?
N008 C00L C012 C01J 0.8(4) . . . . ?
N008 C00O C00X C00Q 10.1(5) . . . . ?
N009 C00D C00J C00S 176.8(2) . . . . ?
N009 C00D C00J C00V -6.4(3) . . . . ?
N009 C00G C00I C00A 9.1(5) . . . . ?
C00A N006 C00B C00H -89.4(3) . . . . ?
C00A N006 C00B C00K 93.6(3) . . . . ?
C00B N006 C00A C00I 172.9(2) . . . . ?
C00B N006 C00A C013 -4.3(3) . . . . ?
C00B C00H C00Z C01I -111.1(3) . . . . ?
C00B C00H C00Z C025 126.4(3) . . . . ?
C00B C00H C011 C01E 0.8(4) . . . . ?
C00B C00K C00U C01H 126.9(3) . . . . ?
C00B C00K C00U C023 -110.6(3) . . . . ?
C00B C00K C014 C01E 1.1(4) . . . . ?
C00C C00D C00J C00S -4.4(3) . . . . ?
C00C C00D C00J C00V 172.4(2) . . . . ?
C00C C00M C00Y C00S -2.4(4) . . . . ?
C00D N009 C00G C00I -165.4(2) . . . . ?
C00D N009 C00G C016 13.0(3) . . . . ?
C00D C00C C00M C00Y 0.5(4) . . . . ?
C00D C00C C00W C01N -89.5(3) . . . . ?
C00D C00C C00W C01O 145.6(3) . . . . ?
C00D C00J C00S C00Y 2.5(4) . . . . ?
C00D C00J C00V C01P -94.3(3) . . . . ?
C00D C00J C00V C01W 141.8(3) . . . . ?
C00E C00L C012 C017 1.4(4) . . . . ?
C00E C00L C012 C01J -178.8(3) . . . . ?
C00E C00N C018 C017 0.4(4) . . . . ?
C00F N007 C00Q C00X 175.3(2) . . . . ?
C00F N007 C00Q C01G -3.0(4) . . . . ?
C00F C00P C01A C01F -1.6(4) . . . . ?
C00F C00P C01B C01K 116.6(3) . . . . ?
C00F C00P C01B C01Z -120.5(3) . . . . ?
C00F C00T C015 C020 85.0(3) . . . . ?
C00F C00T C015 C024 -149.3(3) . . . . ?
C00F C00T C019 C01F 0.6(4) . . . . ?
C00G N009 C00D C00C 91.9(3) . . . . ?
C00G N009 C00D C00J -89.3(3) . . . . ?
C00H C00B C00K C00U 179.5(2) . . . . ?
C00H C00B C00K C014 0.2(4) . . . . ?
C00H C011 C01E C014 0.5(5) . . . . ?
C00J C00S C00Y C00M 0.8(4) . . . . ?
C00K C00B C00H C00Z 177.5(2) . . . . ?
C00K C00B C00H C011 -1.2(3) . . . . ?
C00K C014 C01E C011 -1.5(5) . . . . ?
C00L N008 C00O C00X -163.0(2) . . . . ?
C00L N008 C00O C01D 17.2(3) . . . . ?
C00L C00E C00N C018 1.0(4) . . . . ?
C00L C00E C010 C01L 133.0(3) . . . . ?
C00L C00E C010 C01R -103.4(3) . . . . ?
C00L C012 C017 C018 0.0(4) . . . . ?
C00L C012 C01J C01Q 125.1(3) . . . . ?
C00L C012 C01J C021 -110.1(3) . . . . ?
C00M C00C C00D N009 -178.3(2) . . . . ?
C00M C00C C00D C00J 2.9(3) . . . . ?
C00M C00C C00W C01N 89.9(3) . . . . ?
C00M C00C C00W C01O -35.0(4) . . . . ?
C00N C00E C00L N008 178.5(2) . . . . ?
C00N C00E C00L C012 -1.9(4) . . . . ?
C00N C00E C010 C01L -48.3(4) . . . . ?
C00N C00E C010 C01R 75.3(3) . . . . ?
C00O N008 C00L C00E -96.6(3) . . . . ?
C00O N008 C00L C012 83.8(3) . . . . ?
C00P C00F C00T C015 176.4(2) . . . . ?
C00P C00F C00T C019 -3.6(4) . . . . ?
C00P C01A C01F C019 -1.3(5) . . . . ?
C00Q N007 C00F C00P 81.6(3) . . . . ?
C00Q N007 C00F C00T -101.1(3) . . . . ?
C00S C00J C00V C01P 82.4(3) . . . . ?
C00S C00J C00V C01W -41.5(4) . . . . ?
C00T C00F C00P C01A 4.1(4) . . . . ?
C00T C00F C00P C01B -174.1(2) . . . . ?
C00T C019 C01F C01A 1.8(5) . . . . ?
C00U C00K C014 C01E -178.2(3) . . . . ?
C00V C00J C00S C00Y -174.3(2) . . . . ?
C00W C00C C00D N009 1.1(3) . . . . ?
C00W C00C C00D C00J -177.7(2) . . . . ?
C00W C00C C00M C00Y -178.9(2) . . . . ?
C00Z C00H C011 C01E -177.9(3) . . . . ?
C010 C00E C00L N008 -2.7(3) . . . . ?
C010 C00E C00L C012 176.9(2) . . . . ?
C010 C00E C00N C018 -177.8(3) . . . . ?
C011 C00H C00Z C01I 67.6(3) . . . . ?
C011 C00H C00Z C025 -54.9(4) . . . . ?
C012 C017 C018 C00N -0.9(5) . . . . ?
C013 C00A C00I C00G 162.7(3) . . . . ?
C014 C00K C00U C01H -53.9(3) . . . . ?
C014 C00K C00U C023 68.6(4) . . . . ?
C015 C00T C019 C01F -179.4(3) . . . . ?
C016 C00G C00I C00A -169.4(3) . . . . ?
C017 C012 C01J C01Q -55.1(4) . . . . ?
C017 C012 C01J C021 69.7(4) . . . . ?
C019 C00T C015 C020 -95.1(3) . . . . ?
C019 C00T C015 C024 30.7(4) . . . . ?
C01A C00P C01B C01K -61.6(3) . . . . ?
C01A C00P C01B C01Z 61.3(4) . . . . ?
C01B C00P C01A C01F 176.7(3) . . . . ?
C01D C00O C00X C00Q -170.2(3) . . . . ?
C01G C00Q C00X C00O 167.0(3) . . . . ?
C01J C012 C017 C018 -179.8(3) . . . . ?
C01M C01T C01X Cr01 -53.7(3) . . . . ?
C01M C01T C01X C01Y 3.1(5) . . . . ?
C01M C01V C022 Cr01 55.8(3) . . . . ?
C01M C01V C022 C01Y 0.7(5) . . . . ?
C01T C01M C01V Cr01 54.7(3) . . . . ?
C01T C01M C01V C022 0.0(5) . . . . ?
C01T C01X C01Y Cr01 -57.1(3) . . . . ?
C01T C01X C01Y C022 -2.4(6) . . . . ?
C01V C01M C01T Cr01 -54.2(3) . . . . ?
C01V C01M C01T C01X -1.8(5) . . . . ?
C01X C01Y C022 Cr01 -55.0(3) . . . . ?
C01X C01Y C022 C01V 0.6(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 198 electrons were 
found in a volume of 1230Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.8[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 615.3 99.4 '2 hexane'
2 0.000 0.000 0.500 615.3 99.4 '2 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.908
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 2116004'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT332_3c                  
;
PROBLEM: Large Phenyl C-C Range     C1A       -C10      .       0.41 Ang.
RESPONSE: Bond length range due to restrictions on the disorder of the split mod solvate. This has no significant effect on any aspect of the structure.
;
_vrf_PLAT910_3c                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: The crystal was small and weakly diffracting at high angle 
;
_vrf_PLAT919_3c                  
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check
RESPONSE: reflection affected by position of beam stop
;
_vrf_PLAT930_3c                  
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)         Est.d BASF       0.14 Check
RESPONSE: crystal was slightly twinned but minor component had no significant effect on key atomic metrics
;
_vrf_PLAT934_3c                  
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          9 Check
RESPONSE: The crystal was small and weakly diffracting 
;
_vrf_PLAT939_3c                  
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     108.07 Check
RESPONSE: The crystal was small and weakly diffracting 
;
# Added during the CSD deposition process: Friday 15 October 2021 05:10 PM
# end Validation Reply Form

_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H84 Fe Mg2 N4 O5, 2(C7 H8)'
_chemical_formula_sum            'C77 H100 Fe Mg2 N4 O5'
_chemical_formula_weight         1266.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H84 N4 Fe1 Mg2'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3957(10)
_cell_length_b                   13.4353(8)
_cell_length_c                   22.6744(8)
_cell_angle_alpha                99.136(4)
_cell_angle_beta                 97.078(4)
_cell_angle_gamma                112.627(6)
_cell_volume                     3642.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.1240
_cell_measurement_theta_min      2.7200
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20927
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.221
_diffrn_reflns_theta_min         2.576
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  82.00   1.00   42.50    --   14.43  57.00-180.00   84
  2  ω    -53.00  40.00   1.00   42.50    --   14.43 -77.00 -90.00   93
  3  ω    -11.00  82.00   1.00   42.50    --   14.43  77.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0199965000
_diffrn_orient_matrix_UB_12      0.0211332000
_diffrn_orient_matrix_UB_13      0.0318674000
_diffrn_orient_matrix_UB_21      -0.0400238000
_diffrn_orient_matrix_UB_22      0.0223407000
_diffrn_orient_matrix_UB_23      0.0011948000
_diffrn_orient_matrix_UB_31      -0.0378070000
_diffrn_orient_matrix_UB_32      -0.0500030000
_diffrn_orient_matrix_UB_33      0.0054524000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10076
_reflns_number_total             14369
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         14369
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²+19.3278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3006
_refine_ls_wR_factor_ref         0.3168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C3, C1, C027, C7, C02A, C026, C6, C9, H9A, C3A, C1A, C6A, C10, C02B, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C029, C2, C025, C028, C0AA, C1AA, C024, C0, C2A, C4, C8, C0AB, C1AB, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C2A)=Sof(C4)=Sof(H4A)=Sof(C8)=Sof(H8A)=
 Sof(C0AB)=Sof(H0AB)=Sof(C1AB)=Sof(H1AB)=Sof(C5)=Sof(H5A)=1-FVAR(1)
 Sof(C029)=Sof(H02J)=Sof(H02K)=Sof(H02L)=Sof(C2)=Sof(C025)=Sof(H025)=Sof(C028)=
 Sof(H028)=Sof(C0AA)=Sof(H0AA)=Sof(C1AA)=Sof(H1AA)=Sof(C024)=Sof(H024)=FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(C3A)=Sof(C1A)=Sof(H1AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C10)=Sof(H10A)=Sof(C02B)=Sof(H02N)=Sof(C7A)=Sof(H7AA)=1-FVAR(2)
 Sof(C3)=Sof(C1)=Sof(H1A)=Sof(C027)=Sof(H027)=Sof(C7)=Sof(H7A)=Sof(C02A)=
 Sof(H02M)=Sof(C026)=Sof(H026)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00M(H00M), C00Y(H00Y), C018(H018), C019(H019),
 C01F(H01Q), C01I(H01V)
4.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00O(H00O), C00W(H00W), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C015(H015), C01D(H01M), C01H(H01U), C01J(H01W),
 C01M(H01), C01N(H1), C01P(H3), C1(H1A), C027(H027), C7(H7A), C02A(H02M),
 C026(H026), C025(H025), C028(H028), C0AA(H0AA), C1AA(H1AA), C024(H024),
 C4(H4A), C8(H8A), C0AB(H0AB), C1AB(H1AB), C5(H5A), C9(H9A), C1A(H1AC),
 C10(H10A), C02B(H02N), C7A(H7AA)
4.c Fitted hexagon refined as free rotating group:
 C3(C1,C027,C7,C02A,C026), C2(C025,C028,C0AA,C1AA,C024), C2A(C4,C8,C0AB,C1AB,C5)
4.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C016(H01D,H01E,H01F), C01B(H01G,H01H,H01I), C01C(H01J,
 H01K,H01L), C01E(H01N,H01O,H01P), C01G(H01R,H01S,H01T), C01K(H01X,H01Y,H),
 C01L(H01Z,HA,HB), C01O(H2,HC,HD), C01Q(H4,HE,HF), C01R(H5,HG,HH), C01S(H6,HI,
 HJ), C01T(H7,HK,HL), C01U(H8,HM,HN), C01V(H9,HO,HP), C01W(H10,HQ,HR), C01Y(H11,
 HS,HT), C021(H02A,H02B,H02C), C022(H02D,H02E,H02F), C023(H02G,H02H,H02I),
 C029(H02J,H02K,H02L), C6(H6A,H6B,H6C), C0(H0A,H0B,H0C), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe01 Fe 0.16204(8) 0.88738(8) 0.27323(5) 0.0436(3) Uani 1 1 d . . . . .
Mg02 Mg 0.41371(14) 0.75791(14) 0.21082(8) 0.0238(4) Uani 1 1 d . . . . .
Mg03 Mg 0.23609(14) 0.58313(14) 0.28892(8) 0.0240(4) Uani 1 1 d . . . . .
N004 N 0.2998(4) 0.5023(4) 0.34021(19) 0.0254(9) Uani 1 1 d . . . . .
O005 O 0.2922(3) 0.8140(3) 0.19795(19) 0.0365(9) Uani 1 1 d . . . . .
O006 O 0.1884(3) 0.7031(3) 0.30973(19) 0.0374(9) Uani 1 1 d . . . . .
N007 N 0.5490(4) 0.9020(3) 0.2448(2) 0.0251(9) Uani 1 1 d . . . . .
N008 N 0.4752(4) 0.7041(4) 0.14131(19) 0.0253(9) Uani 1 1 d . . . . .
N009 N 0.0920(3) 0.4481(4) 0.2525(2) 0.0266(9) Uani 1 1 d . . . . .
C00A C 0.6462(4) 0.9076(4) 0.2350(3) 0.0289(11) Uani 1 1 d . . . . .
C00B C 0.3929(4) 0.5652(4) 0.3899(2) 0.0271(11) Uani 1 1 d . . . . .
C00C C 0.6606(4) 0.8299(5) 0.1918(3) 0.0302(12) Uani 1 1 d . . . . .
H00C H 0.733391 0.838688 0.194068 0.036 Uiso 1 1 calc R U . . .
C00D C 0.5019(5) 0.5984(5) 0.3792(3) 0.0303(12) Uani 1 1 d . . . . .
C00E C 0.3754(4) 0.5079(4) 0.0858(2) 0.0274(11) Uani 1 1 d . . . . .
C00F C 0.4035(4) 0.6205(4) 0.0885(2) 0.0267(11) Uani 1 1 d . . . . .
C00G C 0.2582(5) 0.3926(4) 0.3290(2) 0.0280(11) Uani 1 1 d . . . . .
C00H C 0.4189(5) 0.4657(5) 0.1369(3) 0.0334(13) Uani 1 1 d . . . . .
H00H H 0.470498 0.529747 0.168648 0.040 Uiso 1 1 calc R U . . .
C00I C 0.5254(5) 0.5662(5) 0.3172(3) 0.0336(13) Uani 1 1 d . . . . .
H00I H 0.455972 0.539656 0.287402 0.040 Uiso 1 1 calc R U . . .
C00J C 0.3043(5) 0.4304(5) 0.0340(3) 0.0347(13) Uani 1 1 d . . . . .
H00J H 0.285975 0.355514 0.031562 0.042 Uiso 1 1 calc R U . . .
C00K C 0.5835(5) 0.7408(5) 0.1457(3) 0.0290(12) Uani 1 1 d . . . . .
C00L C 0.5409(5) 1.0131(5) 0.3408(3) 0.0323(12) Uani 1 1 d . . . . .
C00M C 0.5578(5) 0.9328(5) 0.3778(3) 0.0353(13) Uani 1 1 d . . . . .
H00M H 0.573936 0.878569 0.350907 0.042 Uiso 1 1 calc R U . . .
C00N C 0.5398(4) 0.9974(4) 0.2779(3) 0.0280(11) Uani 1 1 d . . . . .
C00O C 0.2609(5) 0.4635(5) -0.0137(3) 0.0360(13) Uani 1 1 d . . . . .
H00O H 0.214027 0.411025 -0.048187 0.043 Uiso 1 1 calc R U . . .
C00P C -0.0038(4) 0.4672(5) 0.2317(3) 0.0318(12) Uani 1 1 d . . . . .
C00Q C 0.0815(4) 0.3458(5) 0.2536(3) 0.0304(12) Uani 1 1 d . . . . .
O00R O 0.2109(6) 1.0909(5) 0.2274(4) 0.090(2) Uani 1 1 d . . . . .
C00S C -0.0125(5) 0.5049(5) 0.1781(3) 0.0375(14) Uani 1 1 d . . . . .
C00T C 0.3572(5) 0.6540(5) 0.0404(2) 0.0316(12) Uani 1 1 d . . . . .
C00U C 0.5236(5) 1.0725(5) 0.2453(3) 0.0343(13) Uani 1 1 d . . . . .
C00V C 0.3743(5) 0.5955(5) 0.4478(3) 0.0333(12) Uani 1 1 d . . . . .
C00W C 0.2868(5) 0.5736(5) -0.0103(3) 0.0371(13) Uani 1 1 d . . . . .
H00W H 0.256705 0.594953 -0.042623 0.045 Uiso 1 1 calc R U . . .
C00X C -0.0834(5) 0.4572(6) 0.2683(3) 0.0397(14) Uani 1 1 d . . . . .
C00Y C 0.2584(5) 0.5627(6) 0.4610(3) 0.0404(14) Uani 1 1 d . . . . .
H00Y H 0.205264 0.520574 0.422826 0.048 Uiso 1 1 calc R U . . .
C00Z C 0.1619(5) 0.3231(5) 0.2853(3) 0.0327(12) Uani 1 1 d . . . . .
H00Z H 0.150667 0.249124 0.276152 0.039 Uiso 1 1 calc R U . . .
C010 C 0.5709(5) 0.6930(6) 0.4854(3) 0.0430(15) Uani 1 1 d . . . . .
H010 H 0.630497 0.735975 0.517389 0.052 Uiso 1 1 calc R U . . .
C011 C 0.5247(5) 1.1011(5) 0.3699(3) 0.0381(14) Uani 1 1 d . . . . .
H011 H 0.525326 1.111533 0.411526 0.046 Uiso 1 1 calc R U . . .
C012 C 0.5084(6) 1.1600(5) 0.2764(3) 0.0407(15) Uani 1 1 d . . . . .
H012 H 0.498776 1.210534 0.255180 0.049 Uiso 1 1 calc R U . . .
O013 O 0.2628(6) 0.9991(6) 0.4014(3) 0.084(2) Uani 1 1 d . . . . .
C014 C 0.3247(6) 0.3960(6) 0.1653(3) 0.0442(15) Uani 1 1 d . . . . .
H01A H 0.288088 0.440170 0.181069 0.066 Uiso 1 1 calc R U . . .
H01B H 0.354526 0.371209 0.197818 0.066 Uiso 1 1 calc R U . . .
H01C H 0.272802 0.333051 0.134718 0.066 Uiso 1 1 calc R U . . .
C015 C 0.5885(5) 0.6622(5) 0.4281(3) 0.0399(14) Uani 1 1 d . . . . .
H015 H 0.660618 0.684865 0.421941 0.048 Uiso 1 1 calc R U . . .
C016 C 0.6082(7) 0.6593(6) 0.2979(3) 0.0534(18) Uani 1 1 d . . . . .
H01D H 0.587164 0.720439 0.301720 0.080 Uiso 1 1 calc R U . . .
H01E H 0.611439 0.635770 0.256249 0.080 Uiso 1 1 calc R U . . .
H01F H 0.679370 0.681962 0.323435 0.080 Uiso 1 1 calc R U . . .
C017 C 0.2405(5) 0.8461(5) 0.2279(3) 0.0356(13) Uani 1 1 d . . . . .
C018 C -0.0760(5) 0.4207(6) 0.3287(3) 0.0463(16) Uani 1 1 d . . . . .
H018 H -0.022210 0.387773 0.330358 0.056 Uiso 1 1 calc R U . . .
C019 C 0.3829(6) 0.7756(5) 0.0428(3) 0.0420(15) Uani 1 1 d . . . . .
H019 H 0.399481 0.812405 0.086020 0.050 Uiso 1 1 calc R U . . .
O01A O -0.0772(6) 0.8240(7) 0.2416(4) 0.104(3) Uani 1 1 d . . . . .
C01B C 0.3099(6) 0.3352(5) 0.3663(3) 0.0458(16) Uani 1 1 d . . . . .
H01G H 0.382439 0.386789 0.387942 0.069 Uiso 1 1 calc R U . . .
H01H H 0.315247 0.274965 0.339736 0.069 Uiso 1 1 calc R U . . .
H01I H 0.265166 0.307172 0.394856 0.069 Uiso 1 1 calc R U . . .
C01C C 0.6318(5) 0.6877(6) 0.0997(3) 0.0422(15) Uani 1 1 d . . . . .
H01J H 0.642405 0.627587 0.113194 0.063 Uiso 1 1 calc R U . . .
H01K H 0.701454 0.741689 0.096087 0.063 Uiso 1 1 calc R U . . .
H01L H 0.581999 0.660170 0.060818 0.063 Uiso 1 1 calc R U . . .
C01D C 0.1269(6) 0.7478(6) 0.2972(3) 0.0475(16) Uani 1 1 d . . . . .
H01M H 0.053551 0.709587 0.299507 0.057 Uiso 1 1 calc R U . . .
C01E C 0.4811(6) 0.3968(6) 0.1149(4) 0.0507(17) Uani 1 1 d . . . . .
H01N H 0.429678 0.327987 0.088441 0.076 Uiso 1 1 calc R U . . .
H01O H 0.517930 0.382296 0.149475 0.076 Uiso 1 1 calc R U . . .
H01P H 0.534586 0.436884 0.093195 0.076 Uiso 1 1 calc R U . . .
C01F C 0.0708(5) 0.5114(6) 0.1367(3) 0.0463(16) Uani 1 1 d . . . . .
H01Q H 0.143466 0.535924 0.163025 0.056 Uiso 1 1 calc R U . . .
C01G C 0.7515(5) 1.0044(5) 0.2719(3) 0.0467(16) Uani 1 1 d . . . . .
H01R H 0.749765 1.072695 0.265593 0.070 Uiso 1 1 calc R U . . .
H01S H 0.814542 0.997412 0.259003 0.070 Uiso 1 1 calc R U . . .
H01T H 0.756244 1.003747 0.314463 0.070 Uiso 1 1 calc R U . . .
C01H C 0.5069(6) 1.1762(5) 0.3378(3) 0.0426(15) Uani 1 1 d . . . . .
H01U H 0.494559 1.235353 0.357534 0.051 Uiso 1 1 calc R U . . .
C01I C 0.5237(6) 1.0586(6) 0.1772(3) 0.0462(16) Uani 1 1 d . . . . .
H01V H 0.523131 0.985967 0.161748 0.055 Uiso 1 1 calc R U . . .
C01J C 0.4639(6) 0.6596(6) 0.4953(3) 0.0417(15) Uani 1 1 d . . . . .
H01W H 0.451891 0.680189 0.533994 0.050 Uiso 1 1 calc R U . . .
C01K C 0.2358(6) 0.6612(7) 0.4846(4) 0.0563(19) Uani 1 1 d . . . . .
H01X H 0.280488 0.698388 0.524590 0.084 Uiso 1 1 calc R U . . .
H01Y H 0.159188 0.637083 0.486727 0.084 Uiso 1 1 calc R U . . .
H H 0.253245 0.710977 0.457657 0.084 Uiso 1 1 calc R U . . .
C01L C 0.4243(7) 1.0653(7) 0.1412(3) 0.059(2) Uani 1 1 d . . . . .
H01Z H 0.358003 1.008025 0.146290 0.089 Uiso 1 1 calc R U . . .
HA H 0.428097 1.055887 0.098825 0.089 Uiso 1 1 calc R U . . .
HB H 0.423902 1.136219 0.155778 0.089 Uiso 1 1 calc R U . . .
C01M C -0.0990(6) 0.5336(7) 0.1623(3) 0.0544(19) Uani 1 1 d . . . . .
H01 H -0.104539 0.560532 0.127317 0.065 Uiso 1 1 calc R U . . .
C01N C -0.1771(6) 0.5229(8) 0.1978(4) 0.064(2) Uani 1 1 d . . . . .
H1 H -0.235839 0.540955 0.185954 0.077 Uiso 1 1 calc R U . . .
C01O C 0.2874(7) 0.7956(7) 0.0119(4) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.268767 0.761070 -0.030713 0.097 Uiso 1 1 calc R U . . .
HC H 0.308348 0.873693 0.016859 0.097 Uiso 1 1 calc R U . . .
HD H 0.224578 0.764532 0.030126 0.097 Uiso 1 1 calc R U . . .
C01P C -0.1695(6) 0.4867(7) 0.2492(4) 0.0558(19) Uani 1 1 d . . . . .
H3 H -0.222727 0.481151 0.272766 0.067 Uiso 1 1 calc R U . . .
C01Q C -0.0221(5) 0.2463(5) 0.2200(3) 0.0461(16) Uani 1 1 d . . . . .
H4 H -0.063934 0.214192 0.248821 0.069 Uiso 1 1 calc R U . . .
HE H -0.002437 0.192674 0.196985 0.069 Uiso 1 1 calc R U . . .
HF H -0.065859 0.268826 0.192767 0.069 Uiso 1 1 calc R U . . .
C01R C -0.1863(6) 0.3351(7) 0.3356(4) 0.060(2) Uani 1 1 d . . . . .
H5 H -0.237875 0.368370 0.338283 0.089 Uiso 1 1 calc R U . . .
HG H -0.175527 0.309215 0.371932 0.089 Uiso 1 1 calc R U . . .
HH H -0.214631 0.273870 0.300813 0.089 Uiso 1 1 calc R U . . .
C01S C 0.4530(6) 0.8704(6) 0.3997(4) 0.0555(19) Uani 1 1 d . . . . .
H6 H 0.438288 0.921410 0.428235 0.083 Uiso 1 1 calc R U . . .
HI H 0.462511 0.815340 0.419149 0.083 Uiso 1 1 calc R U . . .
HJ H 0.392092 0.835238 0.365461 0.083 Uiso 1 1 calc R U . . .
C01T C 0.0800(7) 0.5935(8) 0.0964(4) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.012048 0.567724 0.067248 0.098 Uiso 1 1 calc R U . . .
HK H 0.139367 0.600226 0.075326 0.098 Uiso 1 1 calc R U . . .
HL H 0.094300 0.664317 0.121187 0.098 Uiso 1 1 calc R U . . .
C01U C 0.6546(6) 0.9917(7) 0.4319(4) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.717187 1.040369 0.418678 0.091 Uiso 1 1 calc R U . . .
HM H 0.673132 0.937923 0.448244 0.091 Uiso 1 1 calc R U . . .
HN H 0.634516 1.033868 0.462730 0.091 Uiso 1 1 calc R U . . .
C01V C 0.0439(7) 0.3988(8) 0.0972(4) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.044542 0.348386 0.122762 0.098 Uiso 1 1 calc R U . . .
HO H 0.098068 0.404887 0.072318 0.098 Uiso 1 1 calc R U . . .
HP H -0.027893 0.371655 0.071571 0.098 Uiso 1 1 calc R U . . .
C01W C -0.0348(6) 0.5213(7) 0.3814(3) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.038330 0.571073 0.379678 0.095 Uiso 1 1 calc R U . . .
HQ H -0.033279 0.498064 0.419299 0.095 Uiso 1 1 calc R U . . .
HR H -0.083316 0.558219 0.378547 0.095 Uiso 1 1 calc R U . . .
C01X C 0.2260(7) 0.9583(8) 0.3520(4) 0.062(2) Uani 1 1 d . . . . .
C01Y C 0.6282(8) 1.1480(9) 0.1661(4) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.637084 1.219477 0.187445 0.120 Uiso 1 1 calc R U . . .
HS H 0.621634 1.145645 0.123202 0.120 Uiso 1 1 calc R U . . .
HT H 0.691368 1.134737 0.180662 0.120 Uiso 1 1 calc R U . . .
C01Z C 0.1918(7) 1.0142(7) 0.2455(4) 0.061(2) Uani 1 1 d . . . . .
C020 C 0.0155(7) 0.8491(8) 0.2549(4) 0.065(2) Uani 1 1 d . . . . .
C021 C 0.2391(9) 0.4888(8) 0.5069(5) 0.080(3) Uani 1 1 d . . . . .
H02A H 0.255339 0.426510 0.492710 0.120 Uiso 1 1 calc R U . . .
H02B H 0.163449 0.463040 0.511160 0.120 Uiso 1 1 calc R U . . .
H02C H 0.286489 0.530237 0.545712 0.120 Uiso 1 1 calc R U . . .
C022 C 0.5617(9) 0.4728(8) 0.3133(4) 0.076(3) Uani 1 1 d . . . . .
H02D H 0.628382 0.495205 0.342979 0.114 Uiso 1 1 calc R U . . .
H02E H 0.574925 0.454307 0.273238 0.114 Uiso 1 1 calc R U . . .
H02F H 0.504946 0.409397 0.321331 0.114 Uiso 1 1 calc R U . . .
C023 C 0.4857(7) 0.8309(7) 0.0177(5) 0.070(2) Uani 1 1 d . . . . .
H02G H 0.546102 0.820041 0.038728 0.105 Uiso 1 1 calc R U . . .
H02H H 0.503885 0.908720 0.023590 0.105 Uiso 1 1 calc R U . . .
H02I H 0.471920 0.798894 -0.025050 0.105 Uiso 1 1 calc R U . . .
C029 C -0.088(2) 0.848(3) 0.4076(11) 0.119(8) Uani 0.598(16) 1 d . . P A 1
H02J H -0.151965 0.864882 0.403509 0.178 Uiso 0.598(16) 1 calc R U P A 1
H02K H -0.103959 0.780417 0.379092 0.178 Uiso 0.598(16) 1 calc R U P A 1
H02L H -0.026999 0.907159 0.399377 0.178 Uiso 0.598(16) 1 calc R U P A 1
C3 C 0.9397(8) 0.8771(9) 0.0508(6) 0.091(4) Uani 0.706(16) 1 d G . P B 1
C1 C 0.8973(10) 0.8620(9) -0.0107(5) 0.090(4) Uani 0.706(16) 1 d G . P B 1
H1A H 0.921079 0.825016 -0.040220 0.108 Uiso 0.706(16) 1 calc R U P B 1
C027 C 0.8195(11) 0.9021(10) -0.0280(5) 0.114(5) Uani 0.706(16) 1 d G . P B 1
H027 H 0.791136 0.892039 -0.069110 0.137 Uiso 0.706(16) 1 calc R U P B 1
C7 C 0.7840(9) 0.9574(10) 0.0162(7) 0.115(5) Uani 0.706(16) 1 d G . P B 1
H7A H 0.731883 0.984232 0.004582 0.138 Uiso 0.706(16) 1 calc R U P B 1
C02A C 0.8263(11) 0.9724(11) 0.0776(6) 0.108(5) Uani 0.706(16) 1 d G . P B 1
H02M H 0.802573 1.009402 0.107165 0.130 Uiso 0.706(16) 1 calc R U P B 1
C026 C 0.9042(11) 0.9323(11) 0.0949(5) 0.095(4) Uani 0.706(16) 1 d G . P B 1
H026 H 0.932517 0.942380 0.136056 0.114 Uiso 0.706(16) 1 calc R U P B 1
C6 C 1.026(2) 0.837(2) 0.0722(12) 0.134(7) Uani 0.706(16) 1 d . . P B 1
H6A H 0.990079 0.764308 0.078870 0.201 Uiso 0.706(16) 1 calc R U P B 1
H6B H 1.072503 0.886693 0.109579 0.201 Uiso 0.706(16) 1 calc R U P B 1
H6C H 1.069304 0.836212 0.041747 0.201 Uiso 0.706(16) 1 calc R U P B 1
C2 C -0.0597(9) 0.8352(9) 0.4724(4) 0.075(4) Uani 0.598(16) 1 d G . P A 1
C025 C -0.1128(8) 0.8673(10) 0.5157(6) 0.076(6) Uani 0.598(16) 1 d G . P A 1
H025 H -0.165254 0.893971 0.504623 0.091 Uiso 0.598(16) 1 calc R U P A 1
C028 C -0.0874(10) 0.8597(10) 0.5757(5) 0.082(4) Uani 0.598(16) 1 d G . P A 1
H028 H -0.122907 0.881187 0.604703 0.098 Uiso 0.598(16) 1 calc R U P A 1
C0AA C -0.0089(10) 0.8198(11) 0.5923(5) 0.080(4) Uani 0.598(16) 1 d G . P A 1
H0AA H 0.008053 0.814725 0.632447 0.096 Uiso 0.598(16) 1 calc R U P A 1
C1AA C 0.0442(10) 0.7877(11) 0.5490(6) 0.092(5) Uani 0.598(16) 1 d G . P A 1
H1AA H 0.096666 0.761046 0.560110 0.110 Uiso 0.598(16) 1 calc R U P A 1
C024 C 0.0188(9) 0.7953(10) 0.4890(5) 0.076(4) Uani 0.598(16) 1 d G . P A 1
H024 H 0.054322 0.773829 0.460029 0.092 Uiso 0.598(16) 1 calc R U P A 1
C0 C -0.024(4) 0.865(4) 0.6094(17) 0.130(12) Uani 0.402(16) 1 d . . P A 2
H0A H -0.071286 0.799788 0.621240 0.195 Uiso 0.402(16) 1 calc R U P A 2
H0B H -0.042887 0.925049 0.623265 0.195 Uiso 0.402(16) 1 calc R U P A 2
H0C H 0.051510 0.883229 0.627330 0.195 Uiso 0.402(16) 1 calc R U P A 2
C2A C -0.0390(17) 0.8410(18) 0.5389(8) 0.099(7) Uani 0.402(16) 1 d G . P A 2
C4 C 0.0293(18) 0.806(2) 0.5081(12) 0.140(14) Uani 0.402(16) 1 d G . P A 2
H4A H 0.080613 0.786462 0.529230 0.168 Uiso 0.402(16) 1 calc R U P A 2
C8 C 0.021(2) 0.800(2) 0.4459(12) 0.128(11) Uani 0.402(16) 1 d G . P A 2
H8A H 0.066750 0.776356 0.425252 0.153 Uiso 0.402(16) 1 calc R U P A 2
C0AB C -0.056(2) 0.829(2) 0.4143(8) 0.099(8) Uani 0.402(16) 1 d G . P A 2
H0AB H -0.061141 0.824818 0.372661 0.119 Uiso 0.402(16) 1 calc R U P A 2
C1AB C -0.1239(16) 0.8640(18) 0.4451(10) 0.097(7) Uani 0.402(16) 1 d G . P A 2
H1AB H -0.175169 0.883388 0.424047 0.116 Uiso 0.402(16) 1 calc R U P A 2
C5 C -0.1156(15) 0.8700(18) 0.5074(10) 0.102(12) Uani 0.402(16) 1 d G . P A 2
H5A H -0.161308 0.893495 0.528025 0.122 Uiso 0.402(16) 1 calc R U P A 2
HU H 0.345(4) 0.661(4) 0.249(2) 0.005(11) Uiso 1 1 d . . . . .
C9 C 0.853(2) 0.905(2) 0.0043(15) 0.060(6) Uani 0.294(16) 1 d . . P B 2
H9A H 0.811174 0.916740 -0.027492 0.072 Uiso 0.294(16) 1 calc R U P B 2
C3A C 0.859(3) 0.947(3) 0.0602(15) 0.062(6) Uani 0.294(16) 1 d . . P B 2
C1A C 0.937(4) 0.935(4) 0.1087(17) 0.070(8) Uani 0.294(16) 1 d . . P B 2
H1AC H 0.953167 0.976387 0.148464 0.084 Uiso 0.294(16) 1 calc R U P B 2
C6A C 0.790(3) 1.014(4) 0.0816(18) 0.091(10) Uani 0.294(16) 1 d . . P B 2
H6AA H 0.769849 1.044748 0.049062 0.137 Uiso 0.294(16) 1 calc R U P B 2
H6AB H 0.833592 1.072482 0.116484 0.137 Uiso 0.294(16) 1 calc R U P B 2
H6AC H 0.724237 0.964894 0.092207 0.137 Uiso 0.294(16) 1 calc R U P B 2
C10 C 0.983(3) 0.863(3) 0.0941(16) 0.073(8) Uani 0.294(16) 1 d . . P B 2
H10A H 1.014899 0.839936 0.124515 0.088 Uiso 0.294(16) 1 calc R U P B 2
C02B C 0.922(3) 0.832(3) -0.0085(17) 0.070(8) Uani 0.294(16) 1 d . . P B 2
H02N H 0.915642 0.795101 -0.048078 0.084 Uiso 0.294(16) 1 calc R U P B 2
C7A C 0.981(3) 0.825(2) 0.0326(15) 0.063(7) Uani 0.294(16) 1 d . . P B 2
H7AA H 1.028456 0.791570 0.023612 0.076 Uiso 0.294(16) 1 calc R U P B 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
Fe01 C017 1.733(6) . ?
Fe01 C01D 1.934(7) . ?
Fe01 C01X 1.813(10) . ?
Fe01 C01Z 1.826(9) . ?
Fe01 C020 1.802(8) . ?
Mg02 Mg03 3.517(2) . ?
Mg02 O005 2.048(4) . ?
Mg02 N007 2.026(5) . ?
Mg02 N008 2.025(5) . ?
Mg02 HU 1.72(4) . ?
Mg03 N004 2.032(5) . ?
Mg03 O006 1.964(4) . ?
Mg03 N009 2.034(5) . ?
Mg03 HU 1.86(5) . ?
N004 C00B 1.442(7) . ?
N004 C00G 1.328(7) . ?
O005 C017 1.175(7) . ?
O006 C01D 1.223(7) . ?
N007 C00A 1.324(7) . ?
N007 C00N 1.435(7) . ?
N008 C00F 1.441(7) . ?
N008 C00K 1.325(7) . ?
N009 C00P 1.442(7) . ?
N009 C00Q 1.331(7) . ?
C00A C00C 1.400(8) . ?
C00A C01G 1.527(8) . ?
C00B C00D 1.418(8) . ?
C00B C00V 1.392(8) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.407(8) . ?
C00D C00I 1.512(8) . ?
C00D C015 1.387(8) . ?
C00E C00F 1.400(8) . ?
C00E C00H 1.516(8) . ?
C00E C00J 1.395(8) . ?
C00F C00T 1.407(8) . ?
C00G C00Z 1.408(8) . ?
C00G C01B 1.504(8) . ?
C00H H00H 0.9800 . ?
C00H C014 1.539(9) . ?
C00H C01E 1.531(9) . ?
C00I H00I 0.9800 . ?
C00I C016 1.487(9) . ?
C00I C022 1.505(9) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.379(9) . ?
C00K C01C 1.517(8) . ?
C00L C00M 1.532(8) . ?
C00L C00N 1.405(8) . ?
C00L C011 1.367(8) . ?
C00M H00M 0.9800 . ?
C00M C01S 1.523(10) . ?
C00M C01U 1.524(9) . ?
C00N C00U 1.407(8) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.370(9) . ?
C00P C00S 1.397(9) . ?
C00P C00X 1.411(8) . ?
C00Q C00Z 1.380(8) . ?
C00Q C01Q 1.511(8) . ?
O00R C01Z 1.120(10) . ?
C00S C01F 1.531(9) . ?
C00S C01M 1.380(9) . ?
C00T C00W 1.391(8) . ?
C00T C019 1.524(8) . ?
C00U C012 1.370(8) . ?
C00U C01I 1.524(9) . ?
C00V C00Y 1.525(8) . ?
C00V C01J 1.390(9) . ?
C00W H00W 0.9300 . ?
C00X C018 1.529(9) . ?
C00X C01P 1.400(9) . ?
C00Y H00Y 0.9800 . ?
C00Y C01K 1.500(10) . ?
C00Y C021 1.527(10) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C015 1.378(9) . ?
C010 C01J 1.387(10) . ?
C011 H011 0.9300 . ?
C011 C01H 1.407(9) . ?
C012 H012 0.9300 . ?
C012 C01H 1.380(9) . ?
O013 C01X 1.121(10) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C018 H018 0.9800 . ?
C018 C01R 1.529(10) . ?
C018 C01W 1.520(11) . ?
C019 H019 0.9800 . ?
C019 C01O 1.518(10) . ?
C019 C023 1.521(10) . ?
O01A C020 1.139(10) . ?
C01B H01G 0.9600 . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01C H01J 0.9600 . ?
C01C H01K 0.9600 . ?
C01C H01L 0.9600 . ?
C01D H01M 0.9300 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01E H01P 0.9600 . ?
C01F H01Q 0.9800 . ?
C01F C01T 1.519(10) . ?
C01F C01V 1.514(11) . ?
C01G H01R 0.9600 . ?
C01G H01S 0.9600 . ?
C01G H01T 0.9600 . ?
C01H H01U 0.9300 . ?
C01I H01V 0.9800 . ?
C01I C01L 1.515(10) . ?
C01I C01Y 1.535(12) . ?
C01J H01W 0.9300 . ?
C01K H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 0.9600 . ?
C01L H01Z 0.9600 . ?
C01L HA 0.9600 . ?
C01L HB 0.9600 . ?
C01M H01 0.9300 . ?
C01M C01N 1.375(11) . ?
C01N H1 0.9300 . ?
C01N C01P 1.339(11) . ?
C01O H2 0.9600 . ?
C01O HC 0.9600 . ?
C01O HD 0.9600 . ?
C01P H3 0.9300 . ?
C01Q H4 0.9600 . ?
C01Q HE 0.9600 . ?
C01Q HF 0.9600 . ?
C01R H5 0.9600 . ?
C01R HG 0.9600 . ?
C01R HH 0.9600 . ?
C01S H6 0.9600 . ?
C01S HI 0.9600 . ?
C01S HJ 0.9600 . ?
C01T H7 0.9600 . ?
C01T HK 0.9600 . ?
C01T HL 0.9600 . ?
C01U H8 0.9600 . ?
C01U HM 0.9600 . ?
C01U HN 0.9600 . ?
C01V H9 0.9600 . ?
C01V HO 0.9600 . ?
C01V HP 0.9600 . ?
C01W H10 0.9600 . ?
C01W HQ 0.9600 . ?
C01W HR 0.9600 . ?
C01Y H11 0.9600 . ?
C01Y HS 0.9600 . ?
C01Y HT 0.9600 . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 H02G 0.9600 . ?
C023 H02H 0.9600 . ?
C023 H02I 0.9600 . ?
C029 H02J 0.9600 . ?
C029 H02K 0.9600 . ?
C029 H02L 0.9600 . ?
C029 C2 1.53(3) . ?
C3 C1 1.3900 . ?
C3 C026 1.3900 . ?
C3 C6 1.50(3) . ?
C1 H1A 0.9300 . ?
C1 C027 1.3900 . ?
C027 H027 0.9300 . ?
C027 C7 1.3900 . ?
C7 H7A 0.9300 . ?
C7 C02A 1.3900 . ?
C02A H02M 0.9300 . ?
C02A C026 1.3900 . ?
C026 H026 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C2 C025 1.3900 . ?
C2 C024 1.3900 . ?
C025 H025 0.9300 . ?
C025 C028 1.3900 . ?
C028 H028 0.9300 . ?
C028 C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C1AA 1.3900 . ?
C1AA H1AA 0.9300 . ?
C1AA C024 1.3900 . ?
C024 H024 0.9300 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C0 C2A 1.55(4) . ?
C2A C4 1.3900 . ?
C2A C5 1.3900 . ?
C4 H4A 0.9300 . ?
C4 C8 1.3900 . ?
C8 H8A 0.9300 . ?
C8 C0AB 1.3900 . ?
C0AB H0AB 0.9300 . ?
C0AB C1AB 1.3900 . ?
C1AB H1AB 0.9300 . ?
C1AB C5 1.3900 . ?
C5 H5A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C3A 1.28(5) . ?
C9 C02B 1.60(5) . ?
C3A C1A 1.49(4) . ?
C3A C6A 1.58(5) . ?
C1A H1AC 0.9300 . ?
C1A C10 1.35(5) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C10 H10A 0.9300 . ?
C10 C7A 1.40(5) . ?
C02B H02N 0.9300 . ?
C02B C7A 1.19(5) . ?
C7A H7AA 0.9300 . ?

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
C017 Fe01 C01D 85.6(3) . . ?
C017 Fe01 C01X 118.1(3) . . ?
C017 Fe01 C01Z 92.3(3) . . ?
C017 Fe01 C020 126.9(4) . . ?
C01X Fe01 C01D 88.9(4) . . ?
C01X Fe01 C01Z 94.8(4) . . ?
C01Z Fe01 C01D 176.3(4) . . ?
C020 Fe01 C01D 87.1(3) . . ?
C020 Fe01 C01X 114.2(4) . . ?
C020 Fe01 C01Z 91.8(4) . . ?
Mg03 Mg02 HU 11.2(15) . . ?
O005 Mg02 Mg03 83.99(13) . . ?
O005 Mg02 HU 95.1(15) . . ?
N007 Mg02 Mg03 129.28(14) . . ?
N007 Mg02 O005 101.27(19) . . ?
N007 Mg02 HU 128.0(15) . . ?
N008 Mg02 Mg03 124.13(14) . . ?
N008 Mg02 O005 122.79(19) . . ?
N008 Mg02 N007 95.35(19) . . ?
N008 Mg02 HU 116.1(15) . . ?
Mg02 Mg03 HU 10.3(14) . . ?
N004 Mg03 Mg02 117.03(14) . . ?
N004 Mg03 N009 94.09(19) . . ?
N004 Mg03 HU 107.3(14) . . ?
O006 Mg03 Mg02 85.59(14) . . ?
O006 Mg03 N004 132.9(2) . . ?
O006 Mg03 N009 103.55(19) . . ?
O006 Mg03 HU 95.1(14) . . ?
N009 Mg03 Mg02 127.60(15) . . ?
N009 Mg03 HU 128.5(14) . . ?
C00B N004 Mg03 119.5(3) . . ?
C00G N004 Mg03 121.7(4) . . ?
C00G N004 C00B 118.8(4) . . ?
C017 O005 Mg02 137.6(4) . . ?
C01D O006 Mg03 149.6(5) . . ?
C00A N007 Mg02 118.9(4) . . ?
C00A N007 C00N 120.2(4) . . ?
C00N N007 Mg02 120.8(3) . . ?
C00F N008 Mg02 121.2(3) . . ?
C00K N008 Mg02 119.8(4) . . ?
C00K N008 C00F 118.8(4) . . ?
C00P N009 Mg03 117.5(3) . . ?
C00Q N009 Mg03 122.2(4) . . ?
C00Q N009 C00P 119.9(4) . . ?
N007 C00A C00C 124.3(5) . . ?
N007 C00A C01G 119.5(5) . . ?
C00C C00A C01G 116.2(5) . . ?
C00D C00B N004 120.0(5) . . ?
C00V C00B N004 119.3(5) . . ?
C00V C00B C00D 120.7(5) . . ?
C00A C00C H00C 114.6 . . ?
C00A C00C C00K 130.9(5) . . ?
C00K C00C H00C 114.6 . . ?
C00B C00D C00I 122.2(5) . . ?
C015 C00D C00B 117.8(5) . . ?
C015 C00D C00I 120.1(5) . . ?
C00F C00E C00H 123.0(5) . . ?
C00J C00E C00F 119.0(5) . . ?
C00J C00E C00H 118.0(5) . . ?
C00E C00F N008 121.4(5) . . ?
C00E C00F C00T 120.1(5) . . ?
C00T C00F N008 118.4(5) . . ?
N004 C00G C00Z 123.7(5) . . ?
N004 C00G C01B 120.4(5) . . ?
C00Z C00G C01B 115.8(5) . . ?
C00E C00H H00H 108.1 . . ?
C00E C00H C014 111.1(5) . . ?
C00E C00H C01E 112.0(5) . . ?
C014 C00H H00H 108.1 . . ?
C01E C00H H00H 108.1 . . ?
C01E C00H C014 109.2(5) . . ?
C00D C00I H00I 107.2 . . ?
C016 C00I C00D 113.9(5) . . ?
C016 C00I H00I 107.2 . . ?
C016 C00I C022 108.8(6) . . ?
C022 C00I C00D 112.0(5) . . ?
C022 C00I H00I 107.2 . . ?
C00E C00J H00J 119.6 . . ?
C00O C00J C00E 120.8(6) . . ?
C00O C00J H00J 119.6 . . ?
N008 C00K C00C 123.5(5) . . ?
N008 C00K C01C 120.8(5) . . ?
C00C C00K C01C 115.7(5) . . ?
C00N C00L C00M 121.8(5) . . ?
C011 C00L C00M 118.7(5) . . ?
C011 C00L C00N 119.6(5) . . ?
C00L C00M H00M 108.0 . . ?
C01S C00M C00L 110.6(5) . . ?
C01S C00M H00M 108.0 . . ?
C01S C00M C01U 110.0(6) . . ?
C01U C00M C00L 112.0(5) . . ?
C01U C00M H00M 108.0 . . ?
C00L C00N N007 121.3(5) . . ?
C00L C00N C00U 120.3(5) . . ?
C00U C00N N007 118.3(5) . . ?
C00J C00O H00O 120.0 . . ?
C00W C00O C00J 120.0(5) . . ?
C00W C00O H00O 120.0 . . ?
C00S C00P N009 119.8(5) . . ?
C00S C00P C00X 120.3(5) . . ?
C00X C00P N009 119.7(5) . . ?
N009 C00Q C00Z 123.2(5) . . ?
N009 C00Q C01Q 121.1(5) . . ?
C00Z C00Q C01Q 115.7(5) . . ?
C00P C00S C01F 120.6(5) . . ?
C01M C00S C00P 118.9(6) . . ?
C01M C00S C01F 120.6(6) . . ?
C00F C00T C019 121.5(5) . . ?
C00W C00T C00F 118.7(5) . . ?
C00W C00T C019 119.8(5) . . ?
C00N C00U C01I 121.5(5) . . ?
C012 C00U C00N 118.2(5) . . ?
C012 C00U C01I 120.3(5) . . ?
C00B C00V C00Y 122.4(5) . . ?
C01J C00V C00B 119.3(6) . . ?
C01J C00V C00Y 118.3(5) . . ?
C00O C00W C00T 121.4(6) . . ?
C00O C00W H00W 119.3 . . ?
C00T C00W H00W 119.3 . . ?
C00P C00X C018 122.7(5) . . ?
C01P C00X C00P 117.7(6) . . ?
C01P C00X C018 119.5(6) . . ?
C00V C00Y H00Y 108.0 . . ?
C00V C00Y C021 111.3(6) . . ?
C01K C00Y C00V 112.5(6) . . ?
C01K C00Y H00Y 108.0 . . ?
C01K C00Y C021 108.9(6) . . ?
C021 C00Y H00Y 108.0 . . ?
C00G C00Z H00Z 114.4 . . ?
C00Q C00Z C00G 131.1(5) . . ?
C00Q C00Z H00Z 114.4 . . ?
C015 C010 H010 120.2 . . ?
C015 C010 C01J 119.6(6) . . ?
C01J C010 H010 120.2 . . ?
C00L C011 H011 119.6 . . ?
C00L C011 C01H 120.9(6) . . ?
C01H C011 H011 119.6 . . ?
C00U C012 H012 118.6 . . ?
C00U C012 C01H 122.7(6) . . ?
C01H C012 H012 118.6 . . ?
C00H C014 H01A 109.5 . . ?
C00H C014 H01B 109.5 . . ?
C00H C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00D C015 H015 119.0 . . ?
C010 C015 C00D 122.0(6) . . ?
C010 C015 H015 119.0 . . ?
C00I C016 H01D 109.5 . . ?
C00I C016 H01E 109.5 . . ?
C00I C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
O005 C017 Fe01 177.1(5) . . ?
C00X C018 H018 108.3 . . ?
C01R C018 C00X 112.8(6) . . ?
C01R C018 H018 108.3 . . ?
C01W C018 C00X 109.4(6) . . ?
C01W C018 H018 108.3 . . ?
C01W C018 C01R 109.6(6) . . ?
C00T C019 H019 106.8 . . ?
C01O C019 C00T 114.1(6) . . ?
C01O C019 H019 106.8 . . ?
C01O C019 C023 110.4(6) . . ?
C023 C019 C00T 111.5(6) . . ?
C023 C019 H019 106.8 . . ?
C00G C01B H01G 109.5 . . ?
C00G C01B H01H 109.5 . . ?
C00G C01B H01I 109.5 . . ?
H01G C01B H01H 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
C00K C01C H01J 109.5 . . ?
C00K C01C H01K 109.5 . . ?
C00K C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
Fe01 C01D H01M 115.7 . . ?
O006 C01D Fe01 128.6(5) . . ?
O006 C01D H01M 115.7 . . ?
C00H C01E H01N 109.5 . . ?
C00H C01E H01O 109.5 . . ?
C00H C01E H01P 109.5 . . ?
H01N C01E H01O 109.5 . . ?
H01N C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
C00S C01F H01Q 107.5 . . ?
C01T C01F C00S 113.6(6) . . ?
C01T C01F H01Q 107.5 . . ?
C01V C01F C00S 111.1(6) . . ?
C01V C01F H01Q 107.5 . . ?
C01V C01F C01T 109.3(6) . . ?
C00A C01G H01R 109.5 . . ?
C00A C01G H01S 109.5 . . ?
C00A C01G H01T 109.5 . . ?
H01R C01G H01S 109.5 . . ?
H01R C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
C011 C01H H01U 120.9 . . ?
C012 C01H C011 118.3(6) . . ?
C012 C01H H01U 120.9 . . ?
C00U C01I H01V 108.5 . . ?
C00U C01I C01Y 110.5(6) . . ?
C01L C01I C00U 112.7(6) . . ?
C01L C01I H01V 108.5 . . ?
C01L C01I C01Y 108.2(6) . . ?
C01Y C01I H01V 108.5 . . ?
C00V C01J H01W 119.7 . . ?
C010 C01J C00V 120.6(6) . . ?
C010 C01J H01W 119.7 . . ?
C00Y C01K H01X 109.5 . . ?
C00Y C01K H01Y 109.5 . . ?
C00Y C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
C01I C01L H01Z 109.5 . . ?
C01I C01L HA 109.5 . . ?
C01I C01L HB 109.5 . . ?
H01Z C01L HA 109.5 . . ?
H01Z C01L HB 109.5 . . ?
HA C01L HB 109.5 . . ?
C00S C01M H01 119.6 . . ?
C01N C01M C00S 120.9(7) . . ?
C01N C01M H01 119.6 . . ?
C01M C01N H1 119.7 . . ?
C01P C01N C01M 120.7(7) . . ?
C01P C01N H1 119.7 . . ?
C019 C01O H2 109.5 . . ?
C019 C01O HC 109.5 . . ?
C019 C01O HD 109.5 . . ?
H2 C01O HC 109.5 . . ?
H2 C01O HD 109.5 . . ?
HC C01O HD 109.5 . . ?
C00X C01P H3 119.2 . . ?
C01N C01P C00X 121.6(7) . . ?
C01N C01P H3 119.2 . . ?
C00Q C01Q H4 109.5 . . ?
C00Q C01Q HE 109.5 . . ?
C00Q C01Q HF 109.5 . . ?
H4 C01Q HE 109.5 . . ?
H4 C01Q HF 109.5 . . ?
HE C01Q HF 109.5 . . ?
C018 C01R H5 109.5 . . ?
C018 C01R HG 109.5 . . ?
C018 C01R HH 109.5 . . ?
H5 C01R HG 109.5 . . ?
H5 C01R HH 109.5 . . ?
HG C01R HH 109.5 . . ?
C00M C01S H6 109.5 . . ?
C00M C01S HI 109.5 . . ?
C00M C01S HJ 109.5 . . ?
H6 C01S HI 109.5 . . ?
H6 C01S HJ 109.5 . . ?
HI C01S HJ 109.5 . . ?
C01F C01T H7 109.5 . . ?
C01F C01T HK 109.5 . . ?
C01F C01T HL 109.5 . . ?
H7 C01T HK 109.5 . . ?
H7 C01T HL 109.5 . . ?
HK C01T HL 109.5 . . ?
C00M C01U H8 109.5 . . ?
C00M C01U HM 109.5 . . ?
C00M C01U HN 109.5 . . ?
H8 C01U HM 109.5 . . ?
H8 C01U HN 109.5 . . ?
HM C01U HN 109.5 . . ?
C01F C01V H9 109.5 . . ?
C01F C01V HO 109.5 . . ?
C01F C01V HP 109.5 . . ?
H9 C01V HO 109.5 . . ?
H9 C01V HP 109.5 . . ?
HO C01V HP 109.5 . . ?
C018 C01W H10 109.5 . . ?
C018 C01W HQ 109.5 . . ?
C018 C01W HR 109.5 . . ?
H10 C01W HQ 109.5 . . ?
H10 C01W HR 109.5 . . ?
HQ C01W HR 109.5 . . ?
O013 C01X Fe01 177.5(9) . . ?
C01I C01Y H11 109.5 . . ?
C01I C01Y HS 109.5 . . ?
C01I C01Y HT 109.5 . . ?
H11 C01Y HS 109.5 . . ?
H11 C01Y HT 109.5 . . ?
HS C01Y HT 109.5 . . ?
O00R C01Z Fe01 178.3(8) . . ?
O01A C020 Fe01 178.1(9) . . ?
C00Y C021 H02A 109.5 . . ?
C00Y C021 H02B 109.5 . . ?
C00Y C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C00I C022 H02D 109.5 . . ?
C00I C022 H02E 109.5 . . ?
C00I C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C019 C023 H02G 109.5 . . ?
C019 C023 H02H 109.5 . . ?
C019 C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
H02J C029 H02K 109.5 . . ?
H02J C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C2 C029 H02J 109.5 . . ?
C2 C029 H02K 109.5 . . ?
C2 C029 H02L 109.5 . . ?
C1 C3 C026 120.0 . . ?
C1 C3 C6 122.4(14) . . ?
C026 C3 C6 117.6(14) . . ?
C3 C1 H1A 120.0 . . ?
C3 C1 C027 120.0 . . ?
C027 C1 H1A 120.0 . . ?
C1 C027 H027 120.0 . . ?
C1 C027 C7 120.0 . . ?
C7 C027 H027 120.0 . . ?
C027 C7 H7A 120.0 . . ?
C027 C7 C02A 120.0 . . ?
C02A C7 H7A 120.0 . . ?
C7 C02A H02M 120.0 . . ?
C026 C02A C7 120.0 . . ?
C026 C02A H02M 120.0 . . ?
C3 C026 H026 120.0 . . ?
C02A C026 C3 120.0 . . ?
C02A C026 H026 120.0 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C025 C2 C029 117.9(13) . . ?
C025 C2 C024 120.0 . . ?
C024 C2 C029 122.1(13) . . ?
C2 C025 H025 120.0 . . ?
C028 C025 C2 120.0 . . ?
C028 C025 H025 120.0 . . ?
C025 C028 H028 120.0 . . ?
C0AA C028 C025 120.0 . . ?
C0AA C028 H028 120.0 . . ?
C028 C0AA H0AA 120.0 . . ?
C1AA C0AA C028 120.0 . . ?
C1AA C0AA H0AA 120.0 . . ?
C0AA C1AA H1AA 120.0 . . ?
C0AA C1AA C024 120.0 . . ?
C024 C1AA H1AA 120.0 . . ?
C2 C024 H024 120.0 . . ?
C1AA C024 C2 120.0 . . ?
C1AA C024 H024 120.0 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C2A C0 H0A 109.5 . . ?
C2A C0 H0B 109.5 . . ?
C2A C0 H0C 109.5 . . ?
C4 C2A C0 123(2) . . ?
C4 C2A C5 120.0 . . ?
C5 C2A C0 117(2) . . ?
C2A C4 H4A 120.0 . . ?
C8 C4 C2A 120.0 . . ?
C8 C4 H4A 120.0 . . ?
C4 C8 H8A 120.0 . . ?
C4 C8 C0AB 120.0 . . ?
C0AB C8 H8A 120.0 . . ?
C8 C0AB H0AB 120.0 . . ?
C8 C0AB C1AB 120.0 . . ?
C1AB C0AB H0AB 120.0 . . ?
C0AB C1AB H1AB 120.0 . . ?
C5 C1AB C0AB 120.0 . . ?
C5 C1AB H1AB 120.0 . . ?
C2A C5 H5A 120.0 . . ?
C1AB C5 C2A 120.0 . . ?
C1AB C5 H5A 120.0 . . ?
C3A C9 H9A 121.4 . . ?
C3A C9 C02B 117(3) . . ?
C02B C9 H9A 121.4 . . ?
C9 C3A C1A 119(3) . . ?
C9 C3A C6A 124(3) . . ?
C1A C3A C6A 117(3) . . ?
C3A C1A H1AC 120.5 . . ?
C10 C1A C3A 119(3) . . ?
C10 C1A H1AC 120.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C1A C10 H10A 120.3 . . ?
C1A C10 C7A 119(4) . . ?
C7A C10 H10A 120.3 . . ?
C9 C02B H02N 120.0 . . ?
C7A C02B C9 120(4) . . ?
C7A C02B H02N 120.0 . . ?
C10 C7A H7AA 118.4 . . ?
C02B C7A C10 123(4) . . ?
C02B C7A H7AA 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg02 N007 C00A C00C 14.7(7) . . . . ?
Mg02 N007 C00A C01G -165.7(4) . . . . ?
Mg02 N007 C00N C00L 85.4(6) . . . . ?
Mg02 N007 C00N C00U -91.2(5) . . . . ?
Mg02 N008 C00F C00E -91.0(5) . . . . ?
Mg02 N008 C00F C00T 85.8(5) . . . . ?
Mg02 N008 C00K C00C -11.1(7) . . . . ?
Mg02 N008 C00K C01C 169.3(4) . . . . ?
Mg03 N004 C00B C00D -88.0(5) . . . . ?
Mg03 N004 C00B C00V 90.0(5) . . . . ?
Mg03 N004 C00G C00Z -5.9(7) . . . . ?
Mg03 N004 C00G C01B 177.6(4) . . . . ?
Mg03 O006 C01D Fe01 -110.3(9) . . . . ?
Mg03 N009 C00P C00S 73.2(6) . . . . ?
Mg03 N009 C00P C00X -101.1(5) . . . . ?
Mg03 N009 C00Q C00Z 7.7(7) . . . . ?
Mg03 N009 C00Q C01Q -173.0(4) . . . . ?
N004 C00B C00D C00I -2.6(8) . . . . ?
N004 C00B C00D C015 177.7(5) . . . . ?
N004 C00B C00V C00Y 1.3(8) . . . . ?
N004 C00B C00V C01J -177.7(5) . . . . ?
N004 C00G C00Z C00Q -12.7(10) . . . . ?
N007 C00A C00C C00K 8.8(10) . . . . ?
N007 C00N C00U C012 176.3(5) . . . . ?
N007 C00N C00U C01I -4.3(8) . . . . ?
N008 C00F C00T C00W -179.2(5) . . . . ?
N008 C00F C00T C019 1.0(8) . . . . ?
N009 C00P C00S C01F 8.2(9) . . . . ?
N009 C00P C00S C01M -173.3(6) . . . . ?
N009 C00P C00X C018 -3.2(9) . . . . ?
N009 C00P C00X C01P 174.0(6) . . . . ?
N009 C00Q C00Z C00G 11.7(10) . . . . ?
C00A N007 C00N C00L -95.9(7) . . . . ?
C00A N007 C00N C00U 87.6(7) . . . . ?
C00A C00C C00K N008 -11.0(10) . . . . ?
C00A C00C C00K C01C 168.6(6) . . . . ?
C00B N004 C00G C00Z 174.3(5) . . . . ?
C00B N004 C00G C01B -2.1(8) . . . . ?
C00B C00D C00I C016 133.7(6) . . . . ?
C00B C00D C00I C022 -102.2(7) . . . . ?
C00B C00D C015 C010 0.0(9) . . . . ?
C00B C00V C00Y C01K -120.2(7) . . . . ?
C00B C00V C00Y C021 117.4(7) . . . . ?
C00B C00V C01J C010 -0.1(9) . . . . ?
C00D C00B C00V C00Y 179.2(5) . . . . ?
C00D C00B C00V C01J 0.3(8) . . . . ?
C00E C00F C00T C00W -2.3(8) . . . . ?
C00E C00F C00T C019 177.9(5) . . . . ?
C00E C00J C00O C00W -0.5(9) . . . . ?
C00F N008 C00K C00C 173.2(5) . . . . ?
C00F N008 C00K C01C -6.5(8) . . . . ?
C00F C00E C00H C014 115.5(6) . . . . ?
C00F C00E C00H C01E -122.1(6) . . . . ?
C00F C00E C00J C00O -0.8(8) . . . . ?
C00F C00T C00W C00O 1.0(9) . . . . ?
C00F C00T C019 C01O -146.1(6) . . . . ?
C00F C00T C019 C023 88.1(7) . . . . ?
C00G N004 C00B C00D 91.7(6) . . . . ?
C00G N004 C00B C00V -90.3(6) . . . . ?
C00H C00E C00F N008 -1.1(8) . . . . ?
C00H C00E C00F C00T -177.8(5) . . . . ?
C00H C00E C00J C00O 179.3(5) . . . . ?
C00I C00D C015 C010 -179.7(6) . . . . ?
C00J C00E C00F N008 179.0(5) . . . . ?
C00J C00E C00F C00T 2.3(8) . . . . ?
C00J C00E C00H C014 -64.6(7) . . . . ?
C00J C00E C00H C01E 57.8(7) . . . . ?
C00J C00O C00W C00T 0.4(9) . . . . ?
C00K N008 C00F C00E 84.7(6) . . . . ?
C00K N008 C00F C00T -98.5(6) . . . . ?
C00L C00N C00U C012 -0.3(9) . . . . ?
C00L C00N C00U C01I 179.1(6) . . . . ?
C00L C011 C01H C012 -1.2(10) . . . . ?
C00M C00L C00N N007 3.2(8) . . . . ?
C00M C00L C00N C00U 179.7(5) . . . . ?
C00M C00L C011 C01H -179.0(6) . . . . ?
C00N N007 C00A C00C -164.1(5) . . . . ?
C00N N007 C00A C01G 15.5(8) . . . . ?
C00N C00L C00M C01S -112.5(7) . . . . ?
C00N C00L C00M C01U 124.3(6) . . . . ?
C00N C00L C011 C01H 0.0(9) . . . . ?
C00N C00U C012 C01H -1.0(10) . . . . ?
C00N C00U C01I C01L 130.0(6) . . . . ?
C00N C00U C01I C01Y -108.8(7) . . . . ?
C00P N009 C00Q C00Z -164.6(5) . . . . ?
C00P N009 C00Q C01Q 14.7(8) . . . . ?
C00P C00S C01F C01T -156.7(6) . . . . ?
C00P C00S C01F C01V 79.5(8) . . . . ?
C00P C00S C01M C01N -1.6(11) . . . . ?
C00P C00X C018 C01R -135.2(7) . . . . ?
C00P C00X C018 C01W 102.5(7) . . . . ?
C00P C00X C01P C01N 0.3(11) . . . . ?
C00Q N009 C00P C00S -114.1(6) . . . . ?
C00Q N009 C00P C00X 71.5(7) . . . . ?
C00S C00P C00X C018 -177.6(6) . . . . ?
C00S C00P C00X C01P -0.4(9) . . . . ?
C00S C01M C01N C01P 1.6(13) . . . . ?
C00U C012 C01H C011 1.7(10) . . . . ?
C00V C00B C00D C00I 179.4(5) . . . . ?
C00V C00B C00D C015 -0.3(8) . . . . ?
C00W C00T C019 C01O 34.1(9) . . . . ?
C00W C00T C019 C023 -91.7(8) . . . . ?
C00X C00P C00S C01F -177.5(6) . . . . ?
C00X C00P C00S C01M 1.0(9) . . . . ?
C00Y C00V C01J C010 -179.1(6) . . . . ?
C011 C00L C00M C01S 66.4(7) . . . . ?
C011 C00L C00M C01U -56.8(8) . . . . ?
C011 C00L C00N N007 -175.7(5) . . . . ?
C011 C00L C00N C00U 0.8(9) . . . . ?
C012 C00U C01I C01L -50.6(9) . . . . ?
C012 C00U C01I C01Y 70.5(9) . . . . ?
C015 C00D C00I C016 -46.6(8) . . . . ?
C015 C00D C00I C022 77.5(8) . . . . ?
C015 C010 C01J C00V -0.1(10) . . . . ?
C018 C00X C01P C01N 177.6(8) . . . . ?
C019 C00T C00W C00O -179.2(6) . . . . ?
C01B C00G C00Z C00Q 163.9(6) . . . . ?
C01F C00S C01M C01N 176.9(7) . . . . ?
C01G C00A C00C C00K -170.8(6) . . . . ?
C01I C00U C012 C01H 179.6(6) . . . . ?
C01J C00V C00Y C01K 58.8(8) . . . . ?
C01J C00V C00Y C021 -63.7(8) . . . . ?
C01J C010 C015 C00D 0.2(10) . . . . ?
C01M C00S C01F C01T 24.8(10) . . . . ?
C01M C00S C01F C01V -99.0(8) . . . . ?
C01M C01N C01P C00X -0.9(14) . . . . ?
C01P C00X C018 C01R 47.6(9) . . . . ?
C01P C00X C018 C01W -74.6(8) . . . . ?
C01Q C00Q C00Z C00G -167.7(6) . . . . ?
C029 C2 C025 C028 -178.4(17) . . . . ?
C029 C2 C024 C1AA 178.3(17) . . . . ?
C3 C1 C027 C7 0.0 . . . . ?
C1 C3 C026 C02A 0.0 . . . . ?
C1 C027 C7 C02A 0.0 . . . . ?
C027 C7 C02A C026 0.0 . . . . ?
C7 C02A C026 C3 0.0 . . . . ?
C026 C3 C1 C027 0.0 . . . . ?
C6 C3 C1 C027 -178.7(15) . . . . ?
C6 C3 C026 C02A 178.8(14) . . . . ?
C2 C025 C028 C0AA 0.0 . . . . ?
C025 C2 C024 C1AA 0.0 . . . . ?
C025 C028 C0AA C1AA 0.0 . . . . ?
C028 C0AA C1AA C024 0.0 . . . . ?
C0AA C1AA C024 C2 0.0 . . . . ?
C024 C2 C025 C028 0.0 . . . . ?
C0 C2A C4 C8 -172(2) . . . . ?
C0 C2A C5 C1AB 172(2) . . . . ?
C2A C4 C8 C0AB 0.0 . . . . ?
C4 C2A C5 C1AB 0.0 . . . . ?
C4 C8 C0AB C1AB 0.0 . . . . ?
C8 C0AB C1AB C5 0.0 . . . . ?
C0AB C1AB C5 C2A 0.0 . . . . ?
C5 C2A C4 C8 0.0 . . . . ?
C9 C3A C1A C10 -13(6) . . . . ?
C9 C02B C7A C10 10(6) . . . . ?
C3A C9 C02B C7A -5(5) . . . . ?
C3A C1A C10 C7A 17(6) . . . . ?
C1A C10 C7A C02B -17(6) . . . . ?
C6A C3A C1A C10 168(4) . . . . ?
C02B C9 C3A C1A 6(4) . . . . ?
C02B C9 C3A C6A -175(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.892
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3f
_database_code_depnum_ccdc_archive 'CCDC 2116007'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H99 Co Mg2 N4 O2, 2(C7 H8)'
_chemical_formula_sum            'C84 H115 Co Mg2 N4 O2'
_chemical_formula_weight         1320.34

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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9878(4)
_cell_length_b                   13.5935(8)
_cell_length_c                   41.687(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.375(5)
_cell_angle_gamma                90
_cell_volume                     7919.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3008
_cell_measurement_theta_min      4.2540
_cell_measurement_theta_max      57.2730

_exptl_crystal_description       'tabular needles'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    2.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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            27095
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.420
_diffrn_reflns_theta_max         73.718
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             15158
_reflns_number_gt                8175
_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, 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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+10.3103P] 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         15158
_refine_ls_number_parameters     917
_refine_ls_number_restraints     362
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1004
_refine_ls_wR_factor_ref         0.2711
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_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
Co1 Co 0.19838(6) 0.28026(8) 0.71795(2) 0.0476(3) Uani 1 1 d . . . . .
Mg1 Mg 0.20758(11) 0.43328(13) 0.62004(4) 0.0375(4) Uani 1 1 d . . . . .
Mg2 Mg 0.38913(11) 0.25939(13) 0.63754(4) 0.0404(4) Uani 1 1 d . . . . .
H1 H 0.305(3) 0.352(4) 0.6220(12) 0.043(14) Uiso 1 1 d . . . . .
N1 N 0.2019(3) 0.5797(3) 0.63061(10) 0.0405(10) Uani 1 1 d . . . . .
C1 C 0.1936(3) 0.6456(4) 0.60697(13) 0.0405(12) Uani 1 1 d . . . . .
C2 C 0.1716(4) 0.6229(4) 0.57503(13) 0.0437(13) Uani 1 1 d . . . . .
H2A H 0.180191 0.675283 0.560350 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1387(3) 0.5347(4) 0.56105(13) 0.0406(12) Uani 1 1 d . . . . .
N3 N 0.1410(3) 0.4481(3) 0.57587(10) 0.0384(10) Uani 1 1 d . . . . .
C4 C 0.2049(5) 0.7542(4) 0.61451(15) 0.0546(15) Uani 1 1 d . . . . .
H4A H 0.142303 0.782380 0.618986 0.082 Uiso 1 1 calc R U . . .
H4B H 0.231158 0.788047 0.596078 0.082 Uiso 1 1 calc R U . . .
H4C H 0.248422 0.762474 0.633341 0.082 Uiso 1 1 calc R U . . .
C5 C 0.0960(5) 0.5428(5) 0.52723(15) 0.0616(17) Uani 1 1 d . . . . .
H5A H 0.111359 0.483455 0.515123 0.092 Uiso 1 1 calc R U . . .
H5B H 0.122586 0.600534 0.516704 0.092 Uiso 1 1 calc R U . . .
H5C H 0.026380 0.549656 0.527944 0.092 Uiso 1 1 calc R U . . .
C6 C 0.2009(3) 0.6131(4) 0.66310(12) 0.0374(11) Uani 1 1 d . . . . .
C7 C 0.1123(3) 0.6436(4) 0.67613(13) 0.0421(12) Uani 1 1 d . . . . .
C8 C 0.1129(4) 0.6701(5) 0.70775(13) 0.0493(14) Uani 1 1 d . . . . .
H8A H 0.054411 0.689582 0.716635 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1952(4) 0.6699(5) 0.72740(14) 0.0514(14) Uani 1 1 d . . . . .
H9A H 0.193102 0.689586 0.749227 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2808(4) 0.6403(5) 0.71463(14) 0.0512(14) Uani 1 1 d . . . . .
H10A H 0.337471 0.639174 0.728011 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2851(3) 0.6125(4) 0.68283(13) 0.0423(13) Uani 1 1 d . . . . .
C12 C 0.0191(4) 0.6447(5) 0.65578(14) 0.0478(14) Uani 1 1 d . . . . .
H12A H 0.034965 0.637128 0.632742 0.057 Uiso 1 1 calc R U . . .
C13 C -0.0428(4) 0.5577(6) 0.66501(19) 0.072(2) Uani 1 1 d . . . . .
H13A H -0.008293 0.496261 0.661366 0.108 Uiso 1 1 calc R U . . .
H13B H -0.102548 0.558218 0.651869 0.108 Uiso 1 1 calc R U . . .
H13C H -0.057415 0.562751 0.687747 0.108 Uiso 1 1 calc R U . . .
C14 C -0.0350(5) 0.7412(6) 0.65938(18) 0.073(2) Uani 1 1 d . . . . .
H14A H -0.055689 0.747458 0.681472 0.109 Uiso 1 1 calc R U . . .
H14B H -0.091207 0.741886 0.644528 0.109 Uiso 1 1 calc R U . . .
H14C H 0.006997 0.796424 0.654467 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3804(4) 0.5840(5) 0.66949(14) 0.0531(15) Uani 1 1 d . . . . .
H15A H 0.366817 0.546427 0.649188 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4365(5) 0.6739(7) 0.6611(3) 0.111(4) Uani 1 1 d . . . . .
H16A H 0.451483 0.712015 0.680639 0.167 Uiso 1 1 calc R U . . .
H16B H 0.398560 0.714367 0.645868 0.167 Uiso 1 1 calc R U . . .
H16C H 0.496072 0.653987 0.651388 0.167 Uiso 1 1 calc R U . . .
C17 C 0.4394(5) 0.5191(6) 0.6917(2) 0.086(2) Uani 1 1 d . . . . .
H17A H 0.491485 0.489544 0.680016 0.129 Uiso 1 1 calc R U . . .
H17B H 0.398907 0.466899 0.700081 0.129 Uiso 1 1 calc R U . . .
H17C H 0.466268 0.558349 0.709647 0.129 Uiso 1 1 calc R U . . .
C18 C 0.0980(3) 0.3647(4) 0.55915(12) 0.0390(12) Uani 1 1 d . . . . .
C19 C 0.1553(3) 0.3050(4) 0.53983(13) 0.0421(12) Uani 1 1 d . . . . .
C20 C 0.1116(4) 0.2272(5) 0.52339(14) 0.0553(15) Uani 1 1 d . . . . .
H20A H 0.148947 0.187410 0.509944 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0163(4) 0.2057(5) 0.52591(16) 0.0616(17) Uani 1 1 d . . . . .
H21A H -0.012115 0.152412 0.514266 0.074 Uiso 1 1 calc R U . . .
C22 C -0.0376(4) 0.2633(5) 0.54574(16) 0.0568(16) Uani 1 1 d . . . . .
H22A H -0.103060 0.247390 0.548043 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0008(3) 0.3434(4) 0.56236(13) 0.0437(13) Uani 1 1 d . . . . .
C24 C 0.2618(4) 0.3248(5) 0.53632(14) 0.0519(15) Uani 1 1 d . . . . .
H24A H 0.281835 0.376628 0.552237 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2825(5) 0.3623(8) 0.5034(2) 0.108(4) Uani 1 1 d . . . . .
H25A H 0.351861 0.366205 0.501132 0.162 Uiso 1 1 calc R U . . .
H25B H 0.254306 0.427823 0.500345 0.162 Uiso 1 1 calc R U . . .
H25C H 0.254781 0.317302 0.487127 0.162 Uiso 1 1 calc R U . . .
C26 C 0.3211(4) 0.2334(5) 0.54360(18) 0.0691(19) Uani 1 1 d . . . . .
H26A H 0.304406 0.182270 0.527789 0.104 Uiso 1 1 calc R U . . .
H26B H 0.307988 0.209563 0.565163 0.104 Uiso 1 1 calc R U . . .
H26C H 0.389202 0.249499 0.542568 0.104 Uiso 1 1 calc R U . . .
C27 C -0.0618(4) 0.4031(5) 0.58410(15) 0.0508(14) Uani 1 1 d . . . . .
H27A H -0.022297 0.458760 0.593066 0.061 Uiso 1 1 calc R U . . .
C28 C -0.0948(4) 0.3421(5) 0.61230(16) 0.0644(18) Uani 1 1 d . . . . .
H28A H -0.126862 0.282464 0.604204 0.097 Uiso 1 1 calc R U . . .
H28B H -0.139427 0.380868 0.624678 0.097 Uiso 1 1 calc R U . . .
H28C H -0.039241 0.323860 0.626125 0.097 Uiso 1 1 calc R U . . .
C29 C -0.1488(5) 0.4478(6) 0.56545(18) 0.080(2) Uani 1 1 d . . . . .
H29A H -0.126668 0.490796 0.548419 0.120 Uiso 1 1 calc R U . . .
H29B H -0.187038 0.486117 0.580165 0.120 Uiso 1 1 calc R U . . .
H29C H -0.188142 0.394828 0.555912 0.120 Uiso 1 1 calc R U . . .
N31 N 0.3844(3) 0.1124(3) 0.62741(11) 0.0442(11) Uani 1 1 d . . . . .
C31 C 0.4384(4) 0.0711(4) 0.60517(15) 0.0489(14) Uani 1 1 d . . . . .
C32 C 0.5138(4) 0.1219(4) 0.59078(15) 0.0513(14) Uani 1 1 d . . . . .
H32A H 0.539741 0.089452 0.572920 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5565(3) 0.2128(5) 0.59875(14) 0.0455(13) Uani 1 1 d . . . . .
N33 N 0.5210(3) 0.2786(3) 0.61840(10) 0.0392(10) Uani 1 1 d . . . . .
C34 C 0.4211(5) -0.0326(5) 0.5939(2) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.373920 -0.063923 0.607374 0.109 Uiso 1 1 calc R U . . .
H34B H 0.481230 -0.069631 0.595600 0.109 Uiso 1 1 calc R U . . .
H34C H 0.396869 -0.032003 0.571551 0.109 Uiso 1 1 calc R U . . .
C35 C 0.6507(4) 0.2316(5) 0.58306(17) 0.0627(18) Uani 1 1 d . . . . .
H35A H 0.657629 0.302200 0.578963 0.094 Uiso 1 1 calc R U . . .
H35B H 0.651756 0.195604 0.562707 0.094 Uiso 1 1 calc R U . . .
H35C H 0.703683 0.209174 0.597357 0.094 Uiso 1 1 calc R U . . .
C36 C 0.3293(4) 0.0463(4) 0.64629(14) 0.0456(13) Uani 1 1 d . . . . .
C37 C 0.3754(4) -0.0025(4) 0.67254(15) 0.0511(14) Uani 1 1 d . . . . .
C38 C 0.3238(5) -0.0716(5) 0.68937(16) 0.0579(16) Uani 1 1 d . . . . .
H38A H 0.355240 -0.108551 0.706014 0.070 Uiso 1 1 calc R U . . .
C39 C 0.2271(5) -0.0874(5) 0.68227(16) 0.0574(16) Uani 1 1 d . . . . .
H39A H 0.192794 -0.135152 0.693799 0.069 Uiso 1 1 calc R U . . .
C40 C 0.1821(4) -0.0335(4) 0.65854(16) 0.0553(16) Uani 1 1 d . . . . .
H40A H 0.115160 -0.041782 0.654639 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2310(4) 0.0337(4) 0.63972(15) 0.0497(14) Uani 1 1 d . . . . .
C42 C 0.4805(4) 0.0185(5) 0.68197(18) 0.0672(19) Uani 1 1 d . . . . .
H42A H 0.498676 0.080526 0.670860 0.081 Uiso 1 1 calc R U . . .
C43 C 0.4962(6) 0.0347(9) 0.7164(2) 0.124(4) Uani 1 1 d . . . . .
H43A H 0.483718 -0.026431 0.727978 0.186 Uiso 1 1 calc R U . . .
H43B H 0.452842 0.086242 0.723465 0.186 Uiso 1 1 calc R U . . .
H43C H 0.562605 0.055139 0.720903 0.186 Uiso 1 1 calc R U . . .
C44 C 0.5457(6) -0.0614(9) 0.6708(3) 0.145(5) Uani 1 1 d . . . . .
H44A H 0.611822 -0.037439 0.671649 0.218 Uiso 1 1 calc R U . . .
H44B H 0.526909 -0.079902 0.648752 0.218 Uiso 1 1 calc R U . . .
H44C H 0.540787 -0.118842 0.684874 0.218 Uiso 1 1 calc R U . . .
C45 C 0.1790(4) 0.0882(5) 0.61270(16) 0.0559(16) Uani 1 1 d . . . . .
H45A H 0.221678 0.142350 0.605654 0.067 Uiso 1 1 calc R U . . .
C46 C 0.1574(6) 0.0220(7) 0.58390(19) 0.092(3) Uani 1 1 d . . . . .
H46A H 0.216018 -0.011961 0.578095 0.138 Uiso 1 1 calc R U . . .
H46B H 0.133415 0.061945 0.565720 0.138 Uiso 1 1 calc R U . . .
H46C H 0.108909 -0.026581 0.589316 0.138 Uiso 1 1 calc R U . . .
C47 C 0.0855(5) 0.1352(6) 0.6234(2) 0.080(2) Uani 1 1 d . . . . .
H47A H 0.039012 0.083385 0.627742 0.121 Uiso 1 1 calc R U . . .
H47B H 0.059390 0.178315 0.606373 0.121 Uiso 1 1 calc R U . . .
H47C H 0.098480 0.173781 0.642970 0.121 Uiso 1 1 calc R U . . .
C48 C 0.5759(3) 0.3649(4) 0.62575(13) 0.0422(13) Uani 1 1 d . . . . .
C49 C 0.5685(3) 0.4487(4) 0.60605(14) 0.0449(13) Uani 1 1 d . . . . .
C50 C 0.6226(4) 0.5311(5) 0.61454(15) 0.0515(14) Uani 1 1 d . . . . .
H50A H 0.618369 0.587850 0.601258 0.062 Uiso 1 1 calc R U . . .
C51 C 0.6817(4) 0.5327(5) 0.64150(16) 0.0563(16) Uani 1 1 d . . . . .
H51A H 0.718153 0.589915 0.646710 0.068 Uiso 1 1 calc R U . . .
C52 C 0.6881(4) 0.4511(5) 0.66107(16) 0.0588(17) Uani 1 1 d . . . . .
H52A H 0.729461 0.452764 0.679733 0.071 Uiso 1 1 calc R U . . .
C53 C 0.6355(4) 0.3662(5) 0.65414(14) 0.0483(14) Uani 1 1 d . . . . .
C54 C 0.5042(4) 0.4497(5) 0.57566(15) 0.0524(15) Uani 1 1 d . . . . .
H54A H 0.469749 0.385359 0.574005 0.063 Uiso 1 1 calc R U . . .
C55 C 0.5622(5) 0.4630(7) 0.54551(17) 0.089(3) Uani 1 1 d . . . . .
H55A H 0.518636 0.464482 0.526489 0.133 Uiso 1 1 calc R U . . .
H55B H 0.607037 0.408056 0.543744 0.133 Uiso 1 1 calc R U . . .
H55C H 0.597940 0.524942 0.547038 0.133 Uiso 1 1 calc R U . . .
C56 C 0.4299(4) 0.5322(5) 0.57648(17) 0.0641(18) Uani 1 1 d . . . . .
H56A H 0.462509 0.596066 0.577079 0.096 Uiso 1 1 calc R U . . .
H56B H 0.392214 0.525019 0.595637 0.096 Uiso 1 1 calc R U . . .
H56C H 0.387374 0.528483 0.557231 0.096 Uiso 1 1 calc R U . . .
C57 C 0.6418(4) 0.2797(5) 0.67683(15) 0.0601(17) Uani 1 1 d . . . . .
H57A H 0.590681 0.232227 0.669617 0.072 Uiso 1 1 calc R U . . .
C58 C 0.6242(6) 0.3052(7) 0.71123(18) 0.097(3) Uani 1 1 d . . . . .
H58A H 0.623647 0.244818 0.724078 0.146 Uiso 1 1 calc R U . . .
H58B H 0.562372 0.338560 0.712393 0.146 Uiso 1 1 calc R U . . .
H58C H 0.675204 0.348726 0.719605 0.146 Uiso 1 1 calc R U . . .
C59 C 0.7374(7) 0.2257(7) 0.6750(2) 0.103(3) Uani 1 1 d . . . . .
H59A H 0.789763 0.270522 0.681362 0.154 Uiso 1 1 calc R U . . .
H59B H 0.745628 0.202958 0.653010 0.154 Uiso 1 1 calc R U . . .
H59C H 0.738185 0.169051 0.689585 0.154 Uiso 1 1 calc R U . . .
C60 C 0.1705(4) 0.3325(6) 0.68371(17) 0.0673(19) Uani 1 1 d . . . . .
O60 O 0.1505(3) 0.3700(4) 0.65762(10) 0.0596(12) Uani 1 1 d . . . . .
C61 C 0.3204(6) 0.2594(6) 0.70728(18) 0.080(2) Uani 1 1 d . . . . .
H61A H 0.358687 0.234652 0.724818 0.096 Uiso 1 1 calc R U . . .
O61 O 0.3672(3) 0.2693(3) 0.68244(10) 0.0594(11) Uani 1 1 d . . . . .
C62 C 0.0749(4) 0.3026(5) 0.74435(15) 0.0549(16) Uani 1 1 d . . . . .
C63 C 0.1571(4) 0.3311(5) 0.76367(14) 0.0529(15) Uani 1 1 d . . . . .
C64 C 0.2156(4) 0.2468(5) 0.76724(14) 0.0527(15) Uani 1 1 d . . . . .
C65 C 0.1709(4) 0.1656(4) 0.75083(13) 0.0465(13) Uani 1 1 d . . . . .
C66 C 0.0838(4) 0.2017(5) 0.73621(14) 0.0503(14) Uani 1 1 d . . . . .
C67 C -0.0074(5) 0.3694(6) 0.73515(19) 0.075(2) Uani 1 1 d . . . . .
H67A H 0.016656 0.435962 0.731381 0.112 Uiso 1 1 calc R U . . .
H67B H -0.052405 0.371061 0.752552 0.112 Uiso 1 1 calc R U . . .
H67C H -0.040186 0.344804 0.715524 0.112 Uiso 1 1 calc R U . . .
C68 C 0.1753(6) 0.4308(5) 0.77872(19) 0.079(2) Uani 1 1 d . . . . .
H68A H 0.244105 0.444538 0.779527 0.118 Uiso 1 1 calc R U . . .
H68B H 0.151803 0.431206 0.800543 0.118 Uiso 1 1 calc R U . . .
H68C H 0.141686 0.481384 0.765840 0.118 Uiso 1 1 calc R U . . .
C69 C 0.3079(5) 0.2395(6) 0.78734(17) 0.077(2) Uani 1 1 d . . . . .
H69A H 0.344053 0.181764 0.780639 0.116 Uiso 1 1 calc R U . . .
H69B H 0.293328 0.232973 0.810028 0.116 Uiso 1 1 calc R U . . .
H69C H 0.346178 0.298927 0.784357 0.116 Uiso 1 1 calc R U . . .
C70 C 0.2066(5) 0.0622(5) 0.75127(17) 0.0654(18) Uani 1 1 d . . . . .
H70A H 0.178856 0.026676 0.732653 0.098 Uiso 1 1 calc R U . . .
H70B H 0.187805 0.029742 0.771037 0.098 Uiso 1 1 calc R U . . .
H70C H 0.276479 0.062163 0.750402 0.098 Uiso 1 1 calc R U . . .
C71 C 0.0144(4) 0.1400(6) 0.71691(17) 0.0683(19) Uani 1 1 d . . . . .
H71A H -0.018279 0.180840 0.700463 0.102 Uiso 1 1 calc R U . . .
H71B H -0.032862 0.112104 0.731042 0.102 Uiso 1 1 calc R U . . .
H71C H 0.048725 0.086688 0.706546 0.102 Uiso 1 1 calc R U . . .
C80 C 0.4806(12) 0.7842(13) 0.5204(4) 0.124(6) Uani 0.527(3) 1 d D U P A 1
H80A H 0.485700 0.774644 0.543749 0.185 Uiso 0.527(3) 1 calc R U P A 1
H80B H 0.536133 0.821477 0.513553 0.185 Uiso 0.527(3) 1 calc R U P A 1
H80C H 0.478661 0.720079 0.509716 0.185 Uiso 0.527(3) 1 calc R U P A 1
C81 C 0.3889(6) 0.8413(8) 0.5115(3) 0.094(4) Uani 0.527(3) 1 d DG U P A 1
C82 C 0.3030(7) 0.8066(8) 0.5227(3) 0.091(4) Uani 0.527(3) 1 d DG U P A 1
H82A H 0.302072 0.748498 0.535379 0.109 Uiso 0.527(3) 1 calc R U P A 1
C83 C 0.2183(6) 0.8569(10) 0.5154(3) 0.091(4) Uani 0.527(3) 1 d G U P A 1
H83A H 0.159602 0.833201 0.523074 0.109 Uiso 0.527(3) 1 calc R U P A 1
C84 C 0.2197(7) 0.9419(9) 0.4969(3) 0.094(5) Uani 0.527(3) 1 d G U P A 1
H84A H 0.161822 0.976337 0.491931 0.113 Uiso 0.527(3) 1 calc R U P A 1
C85 C 0.3056(9) 0.9767(8) 0.4857(3) 0.101(4) Uani 0.527(3) 1 d G U P A 1
H85A H 0.306512 1.034772 0.473094 0.121 Uiso 0.527(3) 1 calc R U P A 1
C86 C 0.3902(7) 0.9263(9) 0.4930(3) 0.083(4) Uani 0.527(3) 1 d DG U P A 1
H86A H 0.448983 0.950071 0.485398 0.099 Uiso 0.527(3) 1 calc R U P A 1
C80' C 0.189(2) 0.976(3) 0.4912(10) 0.108(9) Uiso 0.261(3) 1 d D U P B 2
H80D H 0.154488 0.989497 0.510823 0.162 Uiso 0.261(3) 1 calc R U P B 2
H80E H 0.145240 0.943711 0.475463 0.162 Uiso 0.261(3) 1 calc R U P B 2
H80F H 0.211512 1.037978 0.482319 0.162 Uiso 0.261(3) 1 calc R U P B 2
C81' C 0.2732(15) 0.9092(17) 0.4992(6) 0.091(6) Uiso 0.261(3) 1 d DG U P B 2
C82' C 0.3629(17) 0.9339(18) 0.4885(6) 0.083(6) Uiso 0.261(3) 1 d DG U P B 2
H82B H 0.370950 0.992134 0.476333 0.099 Uiso 0.261(3) 1 calc R U P B 2
C83' C 0.4410(14) 0.873(2) 0.4957(7) 0.087(6) Uiso 0.261(3) 1 d G U P B 2
H83B H 0.502307 0.890138 0.488420 0.105 Uiso 0.261(3) 1 calc R U P B 2
C84' C 0.4292(17) 0.788(2) 0.5135(7) 0.113(7) Uiso 0.261(3) 1 d G U P B 2
H84B H 0.482542 0.746613 0.518421 0.136 Uiso 0.261(3) 1 calc R U P B 2
C85' C 0.339(2) 0.7634(18) 0.5242(7) 0.096(8) Uiso 0.261(3) 1 d G U P B 2
H85B H 0.331420 0.705084 0.536334 0.115 Uiso 0.261(3) 1 calc R U P B 2
C86' C 0.2614(16) 0.8239(19) 0.5170(7) 0.088(7) Uiso 0.261(3) 1 d DG U P B 2
H86B H 0.200062 0.807078 0.524246 0.106 Uiso 0.261(3) 1 calc R U P B 2
C80" C 0.230(2) 0.984(3) 0.4877(11) 0.098(7) Uiso 0.212(3) 1 d D U P C 3
H80G H 0.164167 0.962464 0.489812 0.146 Uiso 0.212(3) 1 calc R U P C 3
H80H H 0.243088 1.041264 0.501559 0.146 Uiso 0.212(3) 1 calc R U P C 3
H80I H 0.240547 1.001995 0.465343 0.146 Uiso 0.212(3) 1 calc R U P C 3
C81" C 0.2982(17) 0.9008(19) 0.4977(7) 0.094(7) Uiso 0.212(3) 1 d DG U P C 3
C82" C 0.3964(18) 0.916(2) 0.4966(9) 0.084(7) Uiso 0.212(3) 1 d DG U P C 3
H82C H 0.420458 0.976992 0.489737 0.101 Uiso 0.212(3) 1 calc R U P C 3
C83" C 0.4592(16) 0.840(3) 0.5056(10) 0.103(7) Uiso 0.212(3) 1 d G U P C 3
H83C H 0.526321 0.850347 0.504839 0.123 Uiso 0.212(3) 1 calc R U P C 3
C84" C 0.424(2) 0.750(2) 0.5157(8) 0.119(9) Uiso 0.212(3) 1 d G U P C 3
H84C H 0.466964 0.698920 0.521809 0.143 Uiso 0.212(3) 1 calc R U P C 3
C85" C 0.326(2) 0.7356(19) 0.5168(8) 0.091(9) Uiso 0.212(3) 1 d G U P C 3
H85C H 0.301744 0.674136 0.523676 0.109 Uiso 0.212(3) 1 calc R U P C 3
C86" C 0.2630(17) 0.811(2) 0.5078(7) 0.086(7) Uiso 0.212(3) 1 d DG U P C 3
H86C H 0.195879 0.800780 0.508573 0.103 Uiso 0.212(3) 1 calc R U P C 3
C90 C 0.9309(11) 0.7476(13) 0.5654(4) 0.111(5) Uani 0.551(3) 1 d D U P D 1
H90A H 0.930672 0.758236 0.542113 0.167 Uiso 0.551(3) 1 calc R U P D 1
H90B H 0.913993 0.679122 0.569755 0.167 Uiso 0.551(3) 1 calc R U P D 1
H90C H 0.994774 0.761692 0.574795 0.167 Uiso 0.551(3) 1 calc R U P D 1
C91 C 0.8607(7) 0.8135(9) 0.5795(3) 0.094(4) Uani 0.551(3) 1 d DG U P D 1
C92 C 0.7714(9) 0.7778(10) 0.5873(3) 0.108(5) Uani 0.551(3) 1 d DG U P D 1
H92A H 0.755020 0.711203 0.582951 0.130 Uiso 0.551(3) 1 calc R U P D 1
C93 C 0.7061(8) 0.8397(14) 0.6014(4) 0.130(6) Uani 0.551(3) 1 d G U P D 1
H93A H 0.645107 0.815331 0.606723 0.156 Uiso 0.551(3) 1 calc R U P D 1
C94 C 0.7301(11) 0.9372(13) 0.6078(4) 0.150(8) Uani 0.551(3) 1 d G U P D 1
H94A H 0.685477 0.979467 0.617436 0.180 Uiso 0.551(3) 1 calc R U P D 1
C95 C 0.8194(12) 0.9728(9) 0.6000(5) 0.155(7) Uani 0.551(3) 1 d G U P D 1
H95A H 0.835760 1.039475 0.604378 0.186 Uiso 0.551(3) 1 calc R U P D 1
C96 C 0.8847(9) 0.9110(10) 0.5859(4) 0.121(5) Uani 0.551(3) 1 d DG U P D 1
H96A H 0.945674 0.935348 0.580606 0.146 Uiso 0.551(3) 1 calc R U P D 1
C90' C 0.783(2) 1.002(2) 0.6098(9) 0.167(9) Uiso 0.332(3) 1 d D U P E 2
H90D H 0.719803 1.018454 0.600315 0.251 Uiso 0.332(3) 1 calc R U P E 2
H90E H 0.827865 1.055645 0.605579 0.251 Uiso 0.332(3) 1 calc R U P E 2
H90F H 0.778805 0.993267 0.632995 0.251 Uiso 0.332(3) 1 calc R U P E 2
C91' C 0.8175(15) 0.9106(13) 0.5954(5) 0.130(7) Uiso 0.332(3) 1 d DG U P E 2
C92' C 0.9053(15) 0.9103(14) 0.5809(6) 0.128(7) Uiso 0.332(3) 1 d DG U P E 2
H92B H 0.942048 0.968960 0.580201 0.153 Uiso 0.332(3) 1 calc R U P E 2
C93' C 0.9394(13) 0.8241(17) 0.5676(6) 0.097(6) Uiso 0.332(3) 1 d G U P E 2
H93B H 0.999445 0.823872 0.557713 0.116 Uiso 0.332(3) 1 calc R U P E 2
C94' C 0.8857(16) 0.7382(14) 0.5687(6) 0.108(7) Uiso 0.332(3) 1 d G U P E 2
H94B H 0.909039 0.679292 0.559541 0.130 Uiso 0.332(3) 1 calc R U P E 2
C95' C 0.7979(16) 0.7385(13) 0.5831(6) 0.108(8) Uiso 0.332(3) 1 d G U P E 2
H95B H 0.761235 0.679799 0.583857 0.130 Uiso 0.332(3) 1 calc R U P E 2
C96' C 0.7638(13) 0.8247(16) 0.5965(6) 0.113(7) Uiso 0.332(3) 1 d DG U P E 2
H96B H 0.703837 0.824886 0.606345 0.136 Uiso 0.332(3) 1 calc R U P E 2
C90" C 0.977(4) 0.896(5) 0.5634(18) 0.126(14) Uiso 0.118(3) 1 d D U P F 3
H90G H 0.991375 0.964781 0.568315 0.189 Uiso 0.118(3) 1 calc R U P F 3
H90H H 1.021912 0.853469 0.575912 0.189 Uiso 0.118(3) 1 calc R U P F 3
H90I H 0.984440 0.883706 0.540481 0.189 Uiso 0.118(3) 1 calc R U P F 3
C91" C 0.879(3) 0.873(4) 0.5719(11) 0.103(8) Uiso 0.118(3) 1 d DG U P F 3
C92" C 0.843(4) 0.779(4) 0.5671(14) 0.095(9) Uiso 0.118(3) 1 d DG U P F 3
H92C H 0.881672 0.728946 0.558358 0.114 Uiso 0.118(3) 1 calc R U P F 3
C93" C 0.749(4) 0.757(5) 0.5749(16) 0.111(10) Uiso 0.118(3) 1 d G U P F 3
H93C H 0.724649 0.692625 0.571643 0.133 Uiso 0.118(3) 1 calc R U P F 3
C94" C 0.692(4) 0.830(6) 0.5877(16) 0.127(11) Uiso 0.118(3) 1 d G U P F 3
H94C H 0.628520 0.815093 0.593053 0.153 Uiso 0.118(3) 1 calc R U P F 3
C95" C 0.728(4) 0.924(5) 0.5925(18) 0.139(9) Uiso 0.118(3) 1 d G U P F 3
H95C H 0.689413 0.973885 0.601177 0.166 Uiso 0.118(3) 1 calc R U P F 3
C96" C 0.822(4) 0.946(4) 0.5846(16) 0.135(8) Uiso 0.118(3) 1 d DG U P F 3
H96C H 0.846437 1.010208 0.587892 0.162 Uiso 0.118(3) 1 calc R U P F 3


_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
Co1 C60 1.627(8) . ?
Co1 C61 1.804(8) . ?
Co1 C66 2.095(6) . ?
Co1 C62 2.108(6) . ?
Co1 C64 2.108(6) . ?
Co1 C65 2.121(5) . ?
Co1 C63 2.129(6) . ?
Mg1 O60 1.984(4) . ?
Mg1 N3 2.039(4) . ?
Mg1 N1 2.041(5) . ?
Mg1 Mg2 3.523(2) . ?
Mg2 O61 1.914(4) . ?
Mg2 N31 2.043(5) . ?
Mg2 N33 2.056(4) . ?
N1 C1 1.334(7) . ?
N1 C6 1.429(7) . ?
C1 C2 1.389(7) . ?
C1 C4 1.517(8) . ?
C2 C3 1.402(8) . ?
C3 N3 1.329(7) . ?
C3 C5 1.513(7) . ?
N3 C18 1.448(7) . ?
C6 C11 1.407(7) . ?
C6 C7 1.436(7) . ?
C7 C8 1.366(8) . ?
C7 C12 1.526(7) . ?
C8 C9 1.384(7) . ?
C9 C10 1.391(8) . ?
C10 C11 1.382(8) . ?
C11 C15 1.515(7) . ?
C12 C13 1.524(9) . ?
C12 C14 1.526(9) . ?
C15 C16 1.501(10) . ?
C15 C17 1.503(9) . ?
C18 C23 1.402(7) . ?
C18 C19 1.415(7) . ?
C19 C20 1.389(8) . ?
C19 C24 1.527(7) . ?
C20 C21 1.373(8) . ?
C21 C22 1.384(9) . ?
C22 C23 1.387(8) . ?
C23 C27 1.521(8) . ?
C24 C25 1.505(9) . ?
C24 C26 1.517(9) . ?
C27 C28 1.525(9) . ?
C27 C29 1.542(8) . ?
N31 C31 1.342(7) . ?
N31 C36 1.439(7) . ?
C31 C32 1.415(8) . ?
C31 C34 1.502(8) . ?
C32 C33 1.407(8) . ?
C33 N33 1.323(7) . ?
C33 C35 1.517(7) . ?
N33 C48 1.429(7) . ?
C36 C41 1.402(7) . ?
C36 C37 1.412(8) . ?
C37 C38 1.392(9) . ?
C37 C42 1.533(8) . ?
C38 C39 1.389(9) . ?
C39 C40 1.364(9) . ?
C40 C41 1.400(8) . ?
C41 C45 1.510(8) . ?
C42 C43 1.460(11) . ?
C42 C44 1.503(12) . ?
C45 C46 1.520(10) . ?
C45 C47 1.538(8) . ?
C48 C49 1.406(8) . ?
C48 C53 1.420(7) . ?
C49 C50 1.389(8) . ?
C49 C54 1.523(8) . ?
C50 C51 1.368(8) . ?
C51 C52 1.378(9) . ?
C52 C53 1.392(8) . ?
C53 C57 1.510(9) . ?
C54 C56 1.531(8) . ?
C54 C55 1.534(9) . ?
C57 C58 1.505(10) . ?
C57 C59 1.530(10) . ?
C60 O60 1.223(8) . ?
C61 O61 1.256(8) . ?
C62 C66 1.420(9) . ?
C62 C63 1.429(9) . ?
C62 C67 1.504(8) . ?
C63 C64 1.413(8) . ?
C63 C68 1.511(9) . ?
C64 C65 1.429(8) . ?
C64 C69 1.513(9) . ?
C65 C66 1.426(8) . ?
C65 C70 1.492(8) . ?
C66 C71 1.493(9) . ?
C80 C81 1.531(17) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C80' C81' 1.516(19) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C85' C86' 1.3900 . ?
C80" C81" 1.523(19) . ?
C81" C82" 1.3900 . ?
C81" C86" 1.3900 . ?
C82" C83" 1.3900 . ?
C83" C84" 1.3900 . ?
C84" C85" 1.3900 . ?
C85" C86" 1.3900 . ?
C90 C91 1.471(17) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C90' C91' 1.47(2) . ?
C91' C92' 1.3900 . ?
C91' C96' 1.3900 . ?
C92' C93' 1.3900 . ?
C93' C94' 1.3900 . ?
C94' C95' 1.3900 . ?
C95' C96' 1.3900 . ?
C90" C91" 1.47(2) . ?
C91" C92" 1.3900 . ?
C91" C96" 1.3900 . ?
C92" C93" 1.3900 . ?
C93" C94" 1.3900 . ?
C94" C95" 1.3900(11) . ?
C95" C96" 1.3900 . ?

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
C60 Co1 C61 92.7(3) . . ?
C60 Co1 C66 112.5(3) . . ?
C61 Co1 C66 139.0(3) . . ?
C60 Co1 C62 102.9(3) . . ?
C61 Co1 C62 162.8(3) . . ?
C66 Co1 C62 39.5(2) . . ?
C60 Co1 C64 164.3(3) . . ?
C61 Co1 C64 97.8(3) . . ?
C66 Co1 C64 66.1(2) . . ?
C62 Co1 C64 65.5(2) . . ?
C60 Co1 C65 147.6(3) . . ?
C61 Co1 C65 104.0(3) . . ?
C66 Co1 C65 39.5(2) . . ?
C62 Co1 C65 66.1(2) . . ?
C64 Co1 C65 39.5(2) . . ?
C60 Co1 C63 125.4(3) . . ?
C61 Co1 C63 124.5(3) . . ?
C66 Co1 C63 66.4(2) . . ?
C62 Co1 C63 39.4(2) . . ?
C64 Co1 C63 38.9(2) . . ?
C65 Co1 C63 66.2(2) . . ?
O60 Mg1 N3 124.90(18) . . ?
O60 Mg1 N1 103.4(2) . . ?
N3 Mg1 N1 94.50(19) . . ?
O60 Mg1 Mg2 81.72(13) . . ?
N3 Mg1 Mg2 123.47(14) . . ?
N1 Mg1 Mg2 130.07(13) . . ?
O61 Mg2 N31 105.4(2) . . ?
O61 Mg2 N33 123.57(19) . . ?
N31 Mg2 N33 93.75(19) . . ?
O61 Mg2 Mg1 90.69(14) . . ?
N31 Mg2 Mg1 126.63(13) . . ?
N33 Mg2 Mg1 119.01(14) . . ?
C1 N1 C6 118.9(5) . . ?
C1 N1 Mg1 119.9(4) . . ?
C6 N1 Mg1 121.1(3) . . ?
N1 C1 C2 124.6(5) . . ?
N1 C1 C4 119.7(5) . . ?
C2 C1 C4 115.6(5) . . ?
C1 C2 C3 130.1(5) . . ?
N3 C3 C2 124.3(5) . . ?
N3 C3 C5 119.9(5) . . ?
C2 C3 C5 115.8(5) . . ?
C3 N3 C18 117.9(4) . . ?
C3 N3 Mg1 120.5(4) . . ?
C18 N3 Mg1 121.5(3) . . ?
C11 C6 N1 120.8(4) . . ?
C11 C6 C7 119.7(5) . . ?
N1 C6 C7 119.5(4) . . ?
C8 C7 C6 118.0(5) . . ?
C8 C7 C12 120.4(5) . . ?
C6 C7 C12 121.6(5) . . ?
C7 C8 C9 122.9(5) . . ?
C8 C9 C10 118.8(5) . . ?
C11 C10 C9 121.2(5) . . ?
C10 C11 C6 119.4(5) . . ?
C10 C11 C15 119.7(5) . . ?
C6 C11 C15 120.9(5) . . ?
C13 C12 C14 110.7(5) . . ?
C13 C12 C7 109.5(5) . . ?
C14 C12 C7 111.7(5) . . ?
C16 C15 C17 110.0(6) . . ?
C16 C15 C11 110.7(5) . . ?
C17 C15 C11 113.1(5) . . ?
C23 C18 C19 120.7(5) . . ?
C23 C18 N3 120.0(5) . . ?
C19 C18 N3 119.3(4) . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 C24 119.9(5) . . ?
C18 C19 C24 122.1(5) . . ?
C21 C20 C19 122.2(6) . . ?
C20 C21 C22 118.7(6) . . ?
C21 C22 C23 122.2(5) . . ?
C22 C23 C18 118.1(5) . . ?
C22 C23 C27 119.7(5) . . ?
C18 C23 C27 122.1(5) . . ?
C25 C24 C26 109.6(6) . . ?
C25 C24 C19 111.9(5) . . ?
C26 C24 C19 111.3(5) . . ?
C23 C27 C28 111.6(5) . . ?
C23 C27 C29 111.8(5) . . ?
C28 C27 C29 110.2(5) . . ?
C31 N31 C36 116.5(5) . . ?
C31 N31 Mg2 122.5(4) . . ?
C36 N31 Mg2 120.7(4) . . ?
N31 C31 C32 122.7(5) . . ?
N31 C31 C34 121.3(5) . . ?
C32 C31 C34 116.1(5) . . ?
C33 C32 C31 130.2(5) . . ?
N33 C33 C32 125.0(5) . . ?
N33 C33 C35 120.6(5) . . ?
C32 C33 C35 114.4(5) . . ?
C33 N33 C48 118.4(4) . . ?
C33 N33 Mg2 121.4(4) . . ?
C48 N33 Mg2 120.3(3) . . ?
C41 C36 C37 120.4(5) . . ?
C41 C36 N31 120.9(5) . . ?
C37 C36 N31 118.6(5) . . ?
C38 C37 C36 118.6(5) . . ?
C38 C37 C42 120.5(6) . . ?
C36 C37 C42 120.9(6) . . ?
C39 C38 C37 121.2(6) . . ?
C40 C39 C38 119.2(6) . . ?
C39 C40 C41 122.3(6) . . ?
C40 C41 C36 118.0(6) . . ?
C40 C41 C45 120.4(5) . . ?
C36 C41 C45 121.6(5) . . ?
C43 C42 C44 110.1(8) . . ?
C43 C42 C37 112.6(7) . . ?
C44 C42 C37 112.0(6) . . ?
C41 C45 C46 111.9(6) . . ?
C41 C45 C47 112.1(6) . . ?
C46 C45 C47 109.4(6) . . ?
C49 C48 C53 120.2(5) . . ?
C49 C48 N33 121.0(5) . . ?
C53 C48 N33 118.8(5) . . ?
C50 C49 C48 118.6(5) . . ?
C50 C49 C54 120.1(5) . . ?
C48 C49 C54 121.3(5) . . ?
C51 C50 C49 121.8(6) . . ?
C50 C51 C52 119.7(6) . . ?
C51 C52 C53 121.5(6) . . ?
C52 C53 C48 118.1(6) . . ?
C52 C53 C57 119.9(5) . . ?
C48 C53 C57 122.0(5) . . ?
C49 C54 C56 111.5(5) . . ?
C49 C54 C55 111.7(5) . . ?
C56 C54 C55 108.3(6) . . ?
C58 C57 C53 114.2(6) . . ?
C58 C57 C59 109.6(6) . . ?
C53 C57 C59 111.8(6) . . ?
O60 C60 Co1 178.6(7) . . ?
C60 O60 Mg1 142.9(4) . . ?
O61 C61 Co1 135.9(6) . . ?
C61 O61 Mg2 155.4(5) . . ?
C66 C62 C63 108.7(5) . . ?
C66 C62 C67 126.6(6) . . ?
C63 C62 C67 124.7(6) . . ?
C66 C62 Co1 69.8(3) . . ?
C63 C62 Co1 71.1(3) . . ?
C67 C62 Co1 126.1(4) . . ?
C64 C63 C62 106.8(6) . . ?
C64 C63 C68 126.7(6) . . ?
C62 C63 C68 126.5(6) . . ?
C64 C63 Co1 69.7(3) . . ?
C62 C63 Co1 69.5(3) . . ?
C68 C63 Co1 128.0(5) . . ?
C63 C64 C65 109.6(5) . . ?
C63 C64 C69 126.1(6) . . ?
C65 C64 C69 124.1(6) . . ?
C63 C64 Co1 71.3(3) . . ?
C65 C64 Co1 70.7(3) . . ?
C69 C64 Co1 127.9(5) . . ?
C66 C65 C64 106.7(5) . . ?
C66 C65 C70 127.5(6) . . ?
C64 C65 C70 125.6(5) . . ?
C66 C65 Co1 69.3(3) . . ?
C64 C65 Co1 69.8(3) . . ?
C70 C65 Co1 129.1(4) . . ?
C62 C66 C65 108.2(5) . . ?
C62 C66 C71 127.6(6) . . ?
C65 C66 C71 124.2(6) . . ?
C62 C66 Co1 70.7(3) . . ?
C65 C66 Co1 71.2(3) . . ?
C71 C66 Co1 125.5(4) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 118.3(7) . . ?
C86 C81 C80 121.7(7) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
C82' C81' C86' 120.0 . . ?
C82' C81' C80' 119.5(8) . . ?
C86' C81' C80' 120.5(8) . . ?
C81' C82' C83' 120.0 . . ?
C84' C83' C82' 120.0 . . ?
C83' C84' C85' 120.0 . . ?
C84' C85' C86' 120.0 . . ?
C85' C86' C81' 120.0 . . ?
C82" C81" C86" 120.0 . . ?
C82" C81" C80" 119.2(8) . . ?
C86" C81" C80" 120.8(8) . . ?
C83" C82" C81" 120.0 . . ?
C84" C83" C82" 120.0 . . ?
C85" C84" C83" 120.0 . . ?
C84" C85" C86" 120.0 . . ?
C85" C86" C81" 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C90 120.2(7) . . ?
C96 C91 C90 119.8(7) . . ?
C91 C92 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C91 120.0 . . ?
C92' C91' C96' 120.0 . . ?
C92' C91' C90' 119.3(8) . . ?
C96' C91' C90' 120.7(8) . . ?
C91' C92' C93' 120.0 . . ?
C92' C93' C94' 120.0 . . ?
C95' C94' C93' 120.0 . . ?
C96' C95' C94' 120.0 . . ?
C95' C96' C91' 120.0 . . ?
C92" C91" C96" 120.00(5) . . ?
C92" C91" C90" 119.9(8) . . ?
C96" C91" C90" 120.1(8) . . ?
C91" C92" C93" 120.0 . . ?
C94" C93" C92" 120.00(7) . . ?
C93" C94" C95" 120.00(6) . . ?
C94" C95" C96" 120.0 . . ?
C95" C96" C91" 120.00(6) . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.067


