# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cr398
_database_code_depnum_ccdc_archive 'CCDC 2298247'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H70 Br2.94 Cl1.06 Mg1 N4 O4 Zn2, 1.5(C2 H3 N)'
_chemical_formula_sum            'C57 H74.50 Br2.94 Cl1.06 Mg N5.50 O4 Zn2'
_chemical_formula_weight         1328.13

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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.4199(15)
_cell_length_b                   20.874(2)
_cell_length_c                   23.345(3)
_cell_angle_alpha                96.6727(19)
_cell_angle_beta                 97.5170(19)
_cell_angle_gamma                107.5764(19)
_cell_volume                     6096.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2978
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.18

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             2719
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.816
_shelx_estimated_absorpt_T_min   0.270
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   'TWINABS v2008/2, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101114
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.037
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             29963
_reflns_number_gt                19044
_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       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
;Refined as a 2-component twin with 180 deg rotation about real axis
 -1 0 1 and twin components 21.80(10:78.20(10).,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)+(0.0554P)²+0.3580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29963
_refine_ls_number_parameters     1391
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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
Mg1 Mg 0.62717(9) 0.89177(6) 0.70950(5) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.64303(18) 0.99142(11) 0.73361(10) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.76808(19) 0.91866(12) 0.67397(10) 0.0196(5) Uani 1 1 d . . . . .
O3 O 0.61292(18) 0.79135(11) 0.68968(10) 0.0191(5) Uani 1 1 d . . . . .
O4 O 0.48933(18) 0.86353(12) 0.74855(10) 0.0202(5) Uani 1 1 d . . . . .
C1 C 0.7003(3) 1.02429(17) 0.78744(15) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.8109(3) 1.05576(16) 0.79469(16) 0.0194(8) Uani 1 1 d . . . . .
C3 C 0.8673(3) 1.08971(17) 0.84992(15) 0.0206(8) Uani 1 1 d . . . . .
H3 H 0.941811 1.111223 0.854357 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8186(3) 1.09327(17) 0.89884(15) 0.0207(8) Uani 1 1 d . . . . .
C5 C 0.7095(3) 1.06030(18) 0.89078(16) 0.0221(8) Uani 1 1 d . . . . .
H5 H 0.674235 1.061697 0.923425 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6499(3) 1.02517(17) 0.83616(16) 0.0194(8) Uani 1 1 d . . . . .
C7 C 0.8850(3) 1.13090(19) 0.95809(17) 0.0282(9) Uani 1 1 d . . . . .
C8 C 0.8167(3) 1.1353(2) 1.00535(17) 0.0347(10) Uani 1 1 d . . . . .
H8B H 0.768113 1.160099 0.993593 0.052 Uiso 1 1 calc R U . . .
H8C H 0.862822 1.159284 1.042586 0.052 Uiso 1 1 calc R U . . .
H8A H 0.775700 1.089194 1.010033 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9487(3) 1.2043(2) 0.95259(18) 0.0387(11) Uani 1 1 d . . . . .
H9A H 0.996942 1.203125 0.924693 0.058 Uiso 1 1 calc R U . . .
H9C H 0.989958 1.228577 0.990957 0.058 Uiso 1 1 calc R U . . .
H9B H 0.899656 1.227992 0.938634 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9632(4) 1.0947(2) 0.97850(18) 0.0424(11) Uani 1 1 d . . . . .
H10A H 0.923900 1.048847 0.984662 0.064 Uiso 1 1 calc R U . . .
H10C H 1.008808 1.120610 1.015316 0.064 Uiso 1 1 calc R U . . .
H10B H 1.007156 1.091246 0.948626 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5327(3) 0.98588(18) 0.83218(16) 0.0229(8) Uani 1 1 d . . . . .
H11G H 0.501143 1.011833 0.858507 0.028 Uiso 1 1 calc R U . . .
H11H H 0.495089 0.980580 0.791629 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5018(3) 0.85808(18) 0.80842(15) 0.0199(8) Uani 1 1 d . . . . .
C13 C 0.5184(3) 0.91592(18) 0.84933(16) 0.0201(8) Uani 1 1 d . . . . .
C14 C 0.5295(3) 0.90825(18) 0.90856(16) 0.0236(8) Uani 1 1 d . . . . .
H14 H 0.537115 0.946296 0.937376 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5296(3) 0.84709(19) 0.92667(16) 0.0244(8) Uani 1 1 d . . . . .
C16 C 0.5178(3) 0.79214(18) 0.88327(16) 0.0227(8) Uani 1 1 d . . . . .
H16 H 0.519431 0.750251 0.894826 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5037(3) 0.79598(17) 0.82376(16) 0.0203(8) Uani 1 1 d . . . . .
C18 C 0.5480(3) 0.8406(2) 0.99153(17) 0.0296(9) Uani 1 1 d . . . . .
C19 C 0.4709(4) 0.7738(2) 1.0027(2) 0.0586(15) Uani 1 1 d . . . . .
H19B H 0.397670 0.772542 0.990143 0.088 Uiso 1 1 calc R U . . .
H19C H 0.482562 0.771388 1.044632 0.088 Uiso 1 1 calc R U . . .
H19A H 0.483480 0.735023 0.980548 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5324(4) 0.8988(2) 1.03131(18) 0.0453(12) Uani 1 1 d . . . . .
H20B H 0.584654 0.941913 1.027800 0.068 Uiso 1 1 calc R U . . .
H20C H 0.541933 0.891089 1.072006 0.068 Uiso 1 1 calc R U . . .
H20A H 0.460637 0.900691 1.019715 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6617(4) 0.8407(3) 1.0089(2) 0.0496(13) Uani 1 1 d . . . . .
H21A H 0.672673 0.802840 0.984494 0.074 Uiso 1 1 calc R U . . .
H21C H 0.674106 0.835570 1.050204 0.074 Uiso 1 1 calc R U . . .
H21B H 0.711329 0.883877 1.003295 0.074 Uiso 1 1 calc R U . . .
C22 C 0.4975(3) 0.73531(17) 0.77876(16) 0.0210(8) Uani 1 1 d . . . . .
H22A H 0.459901 0.738767 0.740404 0.025 Uiso 1 1 calc R U . . .
H22B H 0.456053 0.692761 0.790920 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6615(3) 0.76220(17) 0.72952(15) 0.0196(8) Uani 1 1 d . . . . .
C24 C 0.6080(3) 0.73215(17) 0.77229(16) 0.0215(8) Uani 1 1 d . . . . .
C25 C 0.6581(3) 0.70232(18) 0.81175(16) 0.0231(8) Uani 1 1 d . . . . .
H25 H 0.619832 0.680392 0.839390 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7634(3) 0.70320(18) 0.81253(16) 0.0233(8) Uani 1 1 d . . . . .
C27 C 0.8147(3) 0.73470(18) 0.77060(16) 0.0237(8) Uani 1 1 d . . . . .
H27 H 0.886244 0.736493 0.770239 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7671(3) 0.76380(17) 0.72904(15) 0.0195(8) Uani 1 1 d . . . . .
C29 C 0.8163(3) 0.6696(2) 0.85735(18) 0.0304(9) Uani 1 1 d . . . . .
C30 C 0.9365(3) 0.6921(3) 0.8617(2) 0.0487(13) Uani 1 1 d . . . . .
H30C H 0.967381 0.672544 0.892854 0.073 Uiso 1 1 calc R U . . .
H30B H 0.965243 0.741934 0.870718 0.073 Uiso 1 1 calc R U . . .
H30A H 0.954094 0.676313 0.824317 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7717(4) 0.5917(2) 0.8397(2) 0.0531(14) Uani 1 1 d . . . . .
H31B H 0.694577 0.576641 0.837890 0.080 Uiso 1 1 calc R U . . .
H31C H 0.804124 0.570364 0.868847 0.080 Uiso 1 1 calc R U . . .
H31A H 0.787947 0.578538 0.801260 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7931(4) 0.6891(3) 0.9189(2) 0.0517(13) Uani 1 1 d . . . . .
H32A H 0.716209 0.674666 0.917846 0.077 Uiso 1 1 calc R U . . .
H32C H 0.822864 0.738633 0.931147 0.077 Uiso 1 1 calc R U . . .
H32B H 0.825604 0.666514 0.946886 0.077 Uiso 1 1 calc R U . . .
C33 C 0.8315(3) 0.80039(17) 0.68605(16) 0.0212(8) Uani 1 1 d . . . . .
H33A H 0.877713 0.774673 0.672899 0.025 Uiso 1 1 calc R U . . .
H33B H 0.782872 0.802809 0.651214 0.025 Uiso 1 1 calc R U . . .
C34 C 0.8642(3) 0.92801(17) 0.71111(14) 0.0168(7) Uani 1 1 d . . . . .
C35 C 0.8994(3) 0.87232(17) 0.71600(16) 0.0203(8) Uani 1 1 d . . . . .
C36 C 0.9954(3) 0.88310(18) 0.75261(16) 0.0221(8) Uani 1 1 d . . . . .
H36 H 1.021785 0.845933 0.755207 0.027 Uiso 1 1 calc R U . . .
C37 C 1.0542(3) 0.94645(18) 0.78562(16) 0.0220(8) Uani 1 1 d . . . . .
C38 C 1.0126(3) 1.00025(17) 0.78117(15) 0.0198(8) Uani 1 1 d . . . . .
H38 H 1.050854 1.043688 0.803884 0.024 Uiso 1 1 calc R U . . .
C39 C 0.9179(3) 0.99226(17) 0.74486(15) 0.0172(7) Uani 1 1 d . . . . .
C40 C 1.1607(3) 0.95943(19) 0.82584(17) 0.0261(9) Uani 1 1 d . . . . .
C41 C 1.1552(3) 0.9902(2) 0.88791(18) 0.0359(10) Uani 1 1 d . . . . .
H41B H 1.142944 1.034082 0.887037 0.054 Uiso 1 1 calc R U . . .
H41C H 1.222292 0.997077 0.913998 0.054 Uiso 1 1 calc R U . . .
H41A H 1.096825 0.959122 0.902312 0.054 Uiso 1 1 calc R U . . .
C42 C 1.1893(3) 0.8945(2) 0.8292(2) 0.0378(11) Uani 1 1 d . . . . .
H42B H 1.132042 0.860700 0.842028 0.057 Uiso 1 1 calc R U . . .
H42C H 1.255354 0.904731 0.857185 0.057 Uiso 1 1 calc R U . . .
H42A H 1.198931 0.876224 0.790408 0.057 Uiso 1 1 calc R U . . .
C43 C 1.2490(3) 1.0108(2) 0.8036(2) 0.0429(12) Uani 1 1 d . . . . .
H43A H 1.254886 0.991874 0.764255 0.064 Uiso 1 1 calc R U . . .
H43C H 1.316547 1.020271 0.830146 0.064 Uiso 1 1 calc R U . . .
H43B H 1.232109 1.053179 0.802248 0.064 Uiso 1 1 calc R U . . .
C44 C 0.8723(3) 1.05083(17) 0.74468(15) 0.0189(8) Uani 1 1 d . . . . .
H44A H 0.824397 1.044271 0.706903 0.023 Uiso 1 1 calc R U . . .
H44B H 0.930953 1.094139 0.748117 0.023 Uiso 1 1 calc R U . . .
C45 C 0.7834(3) 0.93000(19) 0.61507(15) 0.0263(9) Uani 1 1 d . . . . .
H45A H 0.714175 0.919573 0.589934 0.039 Uiso 1 1 calc R U . . .
H45B H 0.821269 0.900356 0.599439 0.039 Uiso 1 1 calc R U . . .
H45C H 0.825097 0.977728 0.616106 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3778(3) 0.8484(2) 0.72275(17) 0.0290(9) Uani 1 1 d . . . . .
H46C H 0.352728 0.885565 0.737474 0.043 Uiso 1 1 calc R U . . .
H46B H 0.335394 0.805774 0.733475 0.043 Uiso 1 1 calc R U . . .
H46A H 0.370527 0.843591 0.680016 0.043 Uiso 1 1 calc R U . . .
N1 N 0.7215(2) 0.89482(14) 0.79408(13) 0.0194(6) Uani 1 1 d . . . . .
C93 C 0.7736(3) 0.89628(18) 0.83673(17) 0.0240(8) Uani 1 1 d . . . . .
C94 C 0.8423(4) 0.8978(3) 0.8910(2) 0.0562(14) Uani 1 1 d . . . . .
H94A H 0.898513 0.879317 0.882003 0.084 Uiso 1 1 calc R U . . .
H94C H 0.800341 0.870138 0.916050 0.084 Uiso 1 1 calc R U . . .
H94B H 0.874149 0.944876 0.911392 0.084 Uiso 1 1 calc R U . . .
N2 N 0.5365(3) 0.88810(15) 0.62695(14) 0.0267(7) Uani 1 1 d . . . . .
C95 C 0.4875(4) 0.8883(2) 0.5847(2) 0.0377(10) Uani 1 1 d . . . . .
C96 C 0.4224(5) 0.8885(3) 0.5287(2) 0.082(2) Uani 1 1 d . . . . .
H96A H 0.395807 0.842342 0.505986 0.123 Uiso 1 1 calc R U . . .
H96B H 0.465892 0.919585 0.506503 0.123 Uiso 1 1 calc R U . . .
H96C H 0.362390 0.903571 0.536528 0.123 Uiso 1 1 calc R U . . .
Zn1 Zn 0.58049(4) 1.04736(2) 0.68685(2) 0.02655(11) Uani 1 1 d . . . . .
Br1 Br 0.39479(4) 1.00682(3) 0.66506(3) 0.0436(2) Uani 0.647(3) 1 d . . P A 1
Cl1X Cl 0.39479(4) 1.00682(3) 0.66506(3) 0.0436(2) Uani 0.353(3) 1 d . . P A 2
Br2 Br 0.66855(4) 1.07814(2) 0.60840(2) 0.03760(18) Uani 0.855(3) 1 d . . P A 1
Cl2X Cl 0.66855(4) 1.07814(2) 0.60840(2) 0.03760(18) Uani 0.145(3) 1 d . . P A
2
N3 N 0.6260(3) 1.13638(18) 0.74713(16) 0.0396(9) Uani 1 1 d . . . . .
C97 C 0.6605(4) 1.1844(2) 0.78115(19) 0.0357(10) Uani 1 1 d . . . . .
C98 C 0.7034(4) 1.2455(2) 0.8249(2) 0.0524(13) Uani 1 1 d . . . . .
H98B H 0.745961 1.282715 0.807507 0.079 Uiso 1 1 calc R U . . .
H98A H 0.748174 1.236986 0.857835 0.079 Uiso 1 1 calc R U . . .
H98C H 0.644969 1.258051 0.838809 0.079 Uiso 1 1 calc R U . . .
Zn2 Zn 0.53621(3) 0.73311(2) 0.61387(2) 0.02322(11) Uani 1 1 d . . . . .
Br3 Br 0.35257(4) 0.71246(2) 0.59986(2) 0.0344(2) Uani 0.681(3) 1 d . . P B 1
Cl3X Cl 0.35257(4) 0.71246(2) 0.59986(2) 0.0344(2) Uani 0.319(3) 1 d . . P B 2
Br4 Br 0.61940(4) 0.75034(2) 0.53139(2) 0.03714(18) Uani 0.897(3) 1 d . . P B 1
Cl4X Cl 0.61940(4) 0.75034(2) 0.53139(2) 0.03714(18) Uani 0.103(3) 1 d . . P B
2
N4 N 0.5599(3) 0.64418(16) 0.63598(15) 0.0309(8) Uani 1 1 d . . . . .
C99 C 0.5811(3) 0.6024(2) 0.65572(17) 0.0269(9) Uani 1 1 d . . . . .
C100 C 0.6092(4) 0.5490(2) 0.6817(2) 0.0527(14) Uani 1 1 d . . . . .
H10D H 0.560584 0.504499 0.661750 0.079 Uiso 1 1 calc R U . . .
H10F H 0.603760 0.554495 0.723353 0.079 Uiso 1 1 calc R U . . .
H10E H 0.682128 0.552020 0.677643 0.079 Uiso 1 1 calc R U . . .
Mg2 Mg 0.20200(9) 0.38092(6) 0.77221(5) 0.0201(3) Uani 1 1 d . . . . .
O5 O 0.18830(19) 0.28490(11) 0.73624(10) 0.0209(5) Uani 1 1 d . . . . .
O6 O 0.34619(18) 0.41824(12) 0.74087(11) 0.0211(6) Uani 1 1 d . . . . .
O7 O 0.21527(19) 0.47813(12) 0.80569(10) 0.0217(6) Uani 1 1 d . . . . .
O8 O 0.05577(19) 0.34495(12) 0.80221(10) 0.0220(6) Uani 1 1 d . . . . .
C47 C 0.1355(3) 0.26052(16) 0.67929(15) 0.0187(8) Uani 1 1 d . . . . .
C48 C 0.1919(3) 0.26866(17) 0.63278(16) 0.0213(8) Uani 1 1 d . . . . .
C49 C 0.1376(3) 0.24282(18) 0.57566(17) 0.0254(9) Uani 1 1 d . . . . .
H49 H 0.176326 0.248682 0.544326 0.031 Uiso 1 1 calc R U . . .
C50 C 0.0286(3) 0.20871(18) 0.56268(17) 0.0257(9) Uani 1 1 d . . . . .
C51 C -0.0251(3) 0.20258(17) 0.60992(16) 0.0236(8) Uani 1 1 d . . . . .
H51 H -0.099622 0.180132 0.602426 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0255(3) 0.22783(16) 0.66751(16) 0.0196(8) Uani 1 1 d . . . . .
C53 C -0.0337(3) 0.1806(2) 0.50013(18) 0.0359(10) Uani 1 1 d . . . . .
C54 C -0.1177(4) 0.2161(3) 0.4875(2) 0.0577(14) Uani 1 1 d . . . . .
H54B H -0.082397 0.265210 0.490882 0.087 Uiso 1 1 calc R U . . .
H54C H -0.166180 0.207687 0.515767 0.087 Uiso 1 1 calc R U . . .
H54A H -0.157995 0.197905 0.447720 0.087 Uiso 1 1 calc R U . . .
C55 C -0.0924(4) 0.1040(2) 0.4946(2) 0.0608(15) Uani 1 1 d . . . . .
H55A H -0.137932 0.087324 0.456059 0.091 Uiso 1 1 calc R U . . .
H55C H -0.136084 0.096285 0.525249 0.091 Uiso 1 1 calc R U . . .
H55B H -0.040580 0.079653 0.499069 0.091 Uiso 1 1 calc R U . . .
C56 C 0.0374(4) 0.1916(3) 0.45395(19) 0.0523(13) Uani 1 1 d . . . . .
H56B H 0.091179 0.169187 0.461306 0.078 Uiso 1 1 calc R U . . .
H56C H 0.072451 0.240560 0.455835 0.078 Uiso 1 1 calc R U . . .
H56A H -0.005694 0.172249 0.415006 0.078 Uiso 1 1 calc R U . . .
C57 C -0.0411(3) 0.22324(17) 0.71638(17) 0.0228(8) Uani 1 1 d . . . . .
H57A H -0.100126 0.179503 0.707457 0.027 Uiso 1 1 calc R U . . .
H57B H 0.003662 0.223924 0.753829 0.027 Uiso 1 1 calc R U . . .
C58 C -0.0365(3) 0.34092(18) 0.76401(15) 0.0192(8) Uani 1 1 d . . . . .
C59 C -0.0862(3) 0.28159(17) 0.72306(16) 0.0199(8) Uani 1 1 d . . . . .
C60 C -0.1771(3) 0.27917(18) 0.68546(16) 0.0216(8) Uani 1 1 d . . . . .
H60 H -0.213224 0.239026 0.657740 0.026 Uiso 1 1 calc R U . . .
C61 C -0.2175(3) 0.33415(19) 0.68703(17) 0.0242(8) Uani 1 1 d . . . . .
C62 C -0.1612(3) 0.39263(18) 0.72766(17) 0.0246(8) Uani 1 1 d . . . . .
H62 H -0.186743 0.430475 0.729089 0.030 Uiso 1 1 calc R U . . .
C63 C -0.0698(3) 0.39812(18) 0.76610(16) 0.0219(8) Uani 1 1 d . . . . .
C64 C -0.3205(3) 0.3271(2) 0.64567(19) 0.0310(9) Uani 1 1 d . . . . .
C65 C -0.3486(4) 0.3926(2) 0.6507(2) 0.0396(11) Uani 1 1 d . . . . .
H65A H -0.292717 0.428606 0.639097 0.059 Uiso 1 1 calc R U . . .
H65C H -0.355073 0.406328 0.691236 0.059 Uiso 1 1 calc R U . . .
H65B H -0.416275 0.385085 0.624838 0.059 Uiso 1 1 calc R U . . .
C66 C -0.3106(4) 0.3074(2) 0.58218(19) 0.0455(12) Uani 1 1 d . . . . .
H66B H -0.254748 0.343917 0.571145 0.068 Uiso 1 1 calc R U . . .
H66C H -0.378242 0.300259 0.556571 0.068 Uiso 1 1 calc R U . . .
H66A H -0.292262 0.265220 0.578040 0.068 Uiso 1 1 calc R U . . .
C67 C -0.4122(3) 0.2706(3) 0.6612(3) 0.0653(18) Uani 1 1 d . . . . .
H67B H -0.478500 0.265911 0.635184 0.098 Uiso 1 1 calc R U . . .
H67C H -0.419407 0.282658 0.701920 0.098 Uiso 1 1 calc R U . . .
H67A H -0.397103 0.227439 0.656253 0.098 Uiso 1 1 calc R U . . .
C68 C -0.0057(3) 0.46507(18) 0.80589(16) 0.0248(8) Uani 1 1 d . . . . .
H68B H 0.038239 0.455785 0.839399 0.030 Uiso 1 1 calc R U . . .
H68A H -0.054725 0.486848 0.821607 0.030 Uiso 1 1 calc R U . . .
C69 C 0.1714(3) 0.51561(17) 0.77288(16) 0.0220(8) Uani 1 1 d . . . . .
C70 C 0.0662(3) 0.51368(18) 0.77316(16) 0.0231(8) Uani 1 1 d . . . . .
C71 C 0.0238(3) 0.55378(18) 0.73987(17) 0.0244(8) Uani 1 1 d . . . . .
H71 H -0.047262 0.552492 0.740968 0.029 Uiso 1 1 calc R U . . .
C72 C 0.0813(3) 0.59542(17) 0.70526(17) 0.0234(8) Uani 1 1 d . . . . .
C73 C 0.1865(3) 0.59610(17) 0.70532(16) 0.0230(8) Uani 1 1 d . . . . .
H73 H 0.228513 0.624945 0.682805 0.028 Uiso 1 1 calc R U . . .
C74 C 0.2313(3) 0.55641(17) 0.73688(16) 0.0215(8) Uani 1 1 d . . . . .
C75 C 0.0352(3) 0.63914(18) 0.66808(18) 0.0278(9) Uani 1 1 d . . . . .
C76 C -0.0824(3) 0.6257(2) 0.66969(19) 0.0349(10) Uani 1 1 d . . . . .
H76B H -0.109067 0.654637 0.645750 0.052 Uiso 1 1 calc R U . . .
H76C H -0.092060 0.636246 0.710207 0.052 Uiso 1 1 calc R U . . .
H76A H -0.121750 0.577737 0.654152 0.052 Uiso 1 1 calc R U . . .
C77 C 0.0945(3) 0.7153(2) 0.6906(2) 0.0438(12) Uani 1 1 d . . . . .
H77A H 0.170383 0.724811 0.689751 0.066 Uiso 1 1 calc R U . . .
H77C H 0.084455 0.727008 0.730801 0.066 Uiso 1 1 calc R U . . .
H77B H 0.066439 0.742602 0.665412 0.066 Uiso 1 1 calc R U . . .
C78 C 0.0472(3) 0.6224(2) 0.60420(19) 0.0393(11) Uani 1 1 d . . . . .
H78B H 0.122758 0.634090 0.601659 0.059 Uiso 1 1 calc R U . . .
H78C H 0.014663 0.648684 0.580151 0.059 Uiso 1 1 calc R U . . .
H78A H 0.011912 0.573592 0.589943 0.059 Uiso 1 1 calc R U . . .
C79 C 0.3414(3) 0.55398(17) 0.73039(15) 0.0205(8) Uani 1 1 d . . . . .
H79B H 0.374769 0.542999 0.766718 0.025 Uiso 1 1 calc R U . . .
H79A H 0.386124 0.599273 0.724648 0.025 Uiso 1 1 calc R U . . .
C80 C 0.3375(3) 0.43504(17) 0.68411(15) 0.0188(8) Uani 1 1 d . . . . .
C81 C 0.3359(3) 0.50038(17) 0.67828(15) 0.0184(7) Uani 1 1 d . . . . .
C82 C 0.3221(3) 0.51571(18) 0.62185(16) 0.0220(8) Uani 1 1 d . . . . .
H82 H 0.320225 0.559878 0.616831 0.026 Uiso 1 1 calc R U . . .
C83 C 0.3108(3) 0.46743(18) 0.57228(16) 0.0224(8) Uani 1 1 d . . . . .
C84 C 0.3122(3) 0.40264(18) 0.58089(16) 0.0221(8) Uani 1 1 d . . . . .
H84 H 0.305357 0.369554 0.547757 0.027 Uiso 1 1 calc R U . . .
C85 C 0.3234(3) 0.38487(17) 0.63679(16) 0.0192(8) Uani 1 1 d . . . . .
C86 C 0.2970(3) 0.48748(19) 0.51157(17) 0.0275(9) Uani 1 1 d . . . . .
C87 C 0.1969(3) 0.5096(2) 0.50152(19) 0.0379(11) Uani 1 1 d . . . . .
H87A H 0.188057 0.521942 0.462358 0.057 Uiso 1 1 calc R U . . .
H87C H 0.204817 0.549080 0.531056 0.057 Uiso 1 1 calc R U . . .
H87B H 0.134393 0.471957 0.504781 0.057 Uiso 1 1 calc R U . . .
C88 C 0.3931(3) 0.5481(2) 0.50710(18) 0.0340(10) Uani 1 1 d . . . . .
H88B H 0.458448 0.537134 0.517549 0.051 Uiso 1 1 calc R U . . .
H88C H 0.394690 0.588265 0.534004 0.051 Uiso 1 1 calc R U . . .
H88A H 0.387373 0.557664 0.466899 0.051 Uiso 1 1 calc R U . . .
C89 C 0.2852(4) 0.4284(2) 0.46295(17) 0.0366(10) Uani 1 1 d . . . . .
H89B H 0.223092 0.389776 0.465034 0.055 Uiso 1 1 calc R U . . .
H89C H 0.348999 0.414587 0.467944 0.055 Uiso 1 1 calc R U . . .
H89A H 0.275897 0.442963 0.424749 0.055 Uiso 1 1 calc R U . . .
C90 C 0.3098(3) 0.31084(17) 0.64276(16) 0.0211(8) Uani 1 1 d . . . . .
H90A H 0.344138 0.308789 0.682398 0.025 Uiso 1 1 calc R U . . .
H90B H 0.344965 0.291418 0.613798 0.025 Uiso 1 1 calc R U . . .
C91 C 0.4526(3) 0.4256(2) 0.76775(17) 0.0292(9) Uani 1 1 d . . . . .
H91A H 0.486180 0.403976 0.739923 0.044 Uiso 1 1 calc R U . . .
H91C H 0.450486 0.403666 0.802698 0.044 Uiso 1 1 calc R U . . .
H91B H 0.493510 0.474077 0.778960 0.044 Uiso 1 1 calc R U . . .
C92 C 0.0301(3) 0.3210(2) 0.85608(17) 0.0319(9) Uani 1 1 d . . . . .
H92A H -0.015160 0.273239 0.847149 0.048 Uiso 1 1 calc R U . . .
H92C H -0.007612 0.348641 0.875101 0.048 Uiso 1 1 calc R U . . .
H92B H 0.095677 0.325094 0.882375 0.048 Uiso 1 1 calc R U . . .
N5 N 0.1151(2) 0.39331(14) 0.69021(14) 0.0211(7) Uani 1 1 d . . . . .
C101 C 0.0668(3) 0.39712(19) 0.64781(19) 0.0269(9) Uani 1 1 d . . . . .
C102 C 0.0041(4) 0.4010(3) 0.5940(2) 0.0658(17) Uani 1 1 d . . . . .
H10G H 0.038027 0.390951 0.560893 0.099 Uiso 1 1 calc R U . . .
H10I H -0.001159 0.447016 0.595474 0.099 Uiso 1 1 calc R U . . .
H10H H -0.067189 0.367854 0.588990 0.099 Uiso 1 1 calc R U . . .
N6 N 0.2868(2) 0.37108(16) 0.85275(14) 0.0253(7) Uani 1 1 d . . . . .
C103 C 0.3175(3) 0.3620(2) 0.89787(19) 0.0324(10) Uani 1 1 d . . . . .
C104 C 0.3545(5) 0.3490(3) 0.9546(2) 0.0684(17) Uani 1 1 d . . . . .
H10J H 0.395101 0.317288 0.950237 0.103 Uiso 1 1 calc R U . . .
H10K H 0.293599 0.328867 0.973202 0.103 Uiso 1 1 calc R U . . .
H10L H 0.400086 0.391835 0.979075 0.103 Uiso 1 1 calc R U . . .
Zn3 Zn 0.24192(4) 0.22083(2) 0.77605(2) 0.02553(11) Uani 1 1 d . . . . .
Br5 Br 0.16255(4) 0.18874(3) 0.85593(2) 0.0322(2) Uani 0.597(3) 1 d . . P C 1
Cl5X Cl 0.16255(4) 0.18874(3) 0.85593(2) 0.0322(2) Uani 0.403(3) 1 d . . P C 2
Br6 Br 0.42737(4) 0.24827(3) 0.79786(3) 0.0488(2) Uani 0.824(3) 1 d . . P C 1
Cl6X Cl 0.42737(4) 0.24827(3) 0.79786(3) 0.0488(2) Uani 0.176(3) 1 d . . P C 2
N7 N 0.1832(3) 0.13390(18) 0.71215(16) 0.0366(9) Uani 1 1 d . . . . .
C105 C 0.1503(4) 0.0836(2) 0.68148(19) 0.0358(10) Uani 1 1 d . . . . .
C106 C 0.1084(4) 0.0187(2) 0.6431(2) 0.0515(13) Uani 1 1 d . . . . .
H10M H 0.063190 0.022807 0.608145 0.077 Uiso 1 1 calc R U . . .
H10O H 0.066387 -0.015369 0.663637 0.077 Uiso 1 1 calc R U . . .
H10N H 0.167161 0.004533 0.631541 0.077 Uiso 1 1 calc R U . . .
Zn4 Zn 0.29087(4) 0.52607(2) 0.88446(2) 0.03228(12) Uani 1 1 d . . . . .
Br7 Br 0.20918(6) 0.47947(4) 0.95860(3) 0.0479(3) Uani 0.508(3) 1 d . . P D 1
Cl7X Cl 0.20918(6) 0.47947(4) 0.95860(3) 0.0479(3) Uani 0.492(3) 1 d . . P D 2
Br8 Br 0.47806(4) 0.55860(3) 0.89973(2) 0.0471(2) Uani 0.864(3) 1 d . . P D 1
Cl8X Cl 0.47806(4) 0.55860(3) 0.89973(2) 0.0471(2) Uani 0.136(3) 1 d . . P D 2
N8 N 0.2656(3) 0.6203(2) 0.88066(17) 0.0499(11) Uani 1 1 d . . . . .
C107 C 0.2525(4) 0.6702(2) 0.8739(2) 0.0400(11) Uani 1 1 d . . . . .
C108 C 0.2343(4) 0.7330(2) 0.8650(2) 0.0556(14) Uani 1 1 d . . . . .
H10P H 0.183581 0.725357 0.828680 0.083 Uiso 1 1 calc R U . . .
H10Q H 0.301487 0.767058 0.862266 0.083 Uiso 1 1 calc R U . . .
H10R H 0.205478 0.749489 0.898076 0.083 Uiso 1 1 calc R U . . .
N9 N 0.8223(6) 0.9313(3) 0.4843(3) 0.097(2) Uani 1 1 d . . . . .
C109 C 0.7427(7) 0.9023(3) 0.4564(3) 0.088(2) Uani 1 1 d . . . . .
C110 C 0.6438(7) 0.8620(4) 0.4184(4) 0.123(3) Uani 1 1 d . . . . .
H11B H 0.654595 0.858307 0.377602 0.185 Uiso 1 1 calc R U . . .
H11C H 0.589621 0.883952 0.422984 0.185 Uiso 1 1 calc R U . . .
H11A H 0.620195 0.816319 0.428923 0.185 Uiso 1 1 calc R U . . .
N10 N 0.2014(6) 0.6945(3) 1.0046(4) 0.124(3) Uani 1 1 d . . . . .
C111 C 0.1331(6) 0.6470(3) 1.0000(4) 0.097(3) Uani 1 1 d . . . . .
C112 C 0.0403(6) 0.5872(4) 0.9882(4) 0.134(4) Uani 1 1 d . . . . .
H11F H 0.048028 0.556759 1.016174 0.201 Uiso 1 1 calc R U . . .
H11D H 0.032623 0.563560 0.948257 0.201 Uiso 1 1 calc R U . . .
H11E H -0.022690 0.600659 0.992121 0.201 Uiso 1 1 calc R U . . .
N11 N 0.7990(8) 0.4234(4) 0.8833(4) 0.105(4) Uani 0.731(12) 1 d . U P E 1
C113 C 0.7224(11) 0.4159(4) 0.8978(4) 0.065(3) Uani 0.731(12) 1 d . U P E 1
C114 C 0.6153(5) 0.4042(3) 0.9168(3) 0.081(2) Uani 1 1 d . . . . .
H11L H 0.546343 0.368752 0.903036 0.121 Uiso 0.269(12) 1 calc R U P E 2
H11N H 0.604530 0.445768 0.934974 0.121 Uiso 0.269(12) 1 calc R U P E 2
H11M H 0.658549 0.388491 0.945539 0.121 Uiso 0.269(12) 1 calc R U P E 2
H11I H 0.561506 0.366981 0.889289 0.121 Uiso 0.731(12) 1 calc R U P E 1
H11K H 0.595932 0.445897 0.917057 0.121 Uiso 0.731(12) 1 calc R U P E 1
H11J H 0.619267 0.392229 0.956159 0.121 Uiso 0.731(12) 1 calc R U P E 1
N11X N 0.703(2) 0.4275(10) 0.8310(12) 0.099(9) Uani 0.269(12) 1 d . U P E 2
C11X C 0.664(2) 0.4170(12) 0.8725(16) 0.064(7) Uani 0.269(12) 1 d . 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
Mg1 O1 2.029(3) . ?
Mg1 O3 2.038(2) . ?
Mg1 O2 2.111(3) . ?
Mg1 N2 2.120(3) . ?
Mg1 O4 2.123(3) . ?
Mg1 N1 2.185(3) . ?
Mg1 Zn2 3.5452(12) . ?
Mg1 Zn1 3.5722(13) . ?
O1 C1 1.367(4) . ?
O1 Zn1 1.977(2) . ?
O2 C34 1.404(4) . ?
O2 C45 1.452(4) . ?
O3 C23 1.369(4) . ?
O3 Zn2 1.984(2) . ?
O4 C12 1.408(4) . ?
O4 C46 1.462(4) . ?
C1 C6 1.398(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.395(5) . ?
C2 C44 1.525(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C7 1.525(5) . ?
C4 C26 7.941(5) . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.523(5) . ?
C7 C10 1.528(6) . ?
C7 C8 1.535(5) . ?
C7 C9 1.543(5) . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C13 1.522(5) . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C12 C13 1.390(5) . ?
C12 C17 1.391(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 C18 1.530(5) . ?
C15 C37 7.971(5) . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.522(5) . ?
C18 C20 1.524(6) . ?
C18 C21 1.526(6) . ?
C18 C19 1.538(6) . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C24 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.403(5) . ?
C23 C28 1.408(5) . ?
C24 C25 1.383(5) . ?
C25 C26 1.406(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 C29 1.538(5) . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.531(5) . ?
C29 C30 1.523(6) . ?
C29 C31 1.538(6) . ?
C29 C32 1.545(6) . ?
C30 H30C 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31A 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C35 1.529(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.392(5) . ?
C34 C39 1.400(5) . ?
C35 C36 1.390(5) . ?
C36 C37 1.392(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(5) . ?
C37 C40 1.535(5) . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.523(5) . ?
C40 C42 1.524(5) . ?
C40 C43 1.532(5) . ?
C40 C41 1.536(5) . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42A 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46A 0.9800 . ?
N1 C93 1.131(4) . ?
C93 C94 1.457(6) . ?
C94 H94A 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94B 0.9800 . ?
N2 C95 1.113(5) . ?
C95 C96 1.474(6) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Zn1 N3 2.071(4) . ?
Zn1 Br1 2.3409(8) . ?
Zn1 Cl1X 2.3409(8) . ?
Zn1 Br2 2.3548(7) . ?
Zn1 Cl2X 2.3548(7) . ?
N3 C97 1.135(5) . ?
C97 C98 1.449(6) . ?
C98 H98B 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98C 0.9800 . ?
Zn2 N4 2.086(3) . ?
Zn2 Br3 2.3412(7) . ?
Zn2 Cl3X 2.3412(7) . ?
Zn2 Br4 2.3589(7) . ?
Zn2 Cl4X 2.3589(7) . ?
N4 C99 1.123(5) . ?
C99 C100 1.451(6) . ?
C100 H10D 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10E 0.9800 . ?
Mg2 O5 2.025(3) . ?
Mg2 O7 2.034(3) . ?
Mg2 O6 2.116(3) . ?
Mg2 O8 2.121(3) . ?
Mg2 N6 2.132(3) . ?
Mg2 N5 2.192(3) . ?
Mg2 Zn3 3.5497(13) . ?
Mg2 Zn4 3.5531(13) . ?
O5 C47 1.381(4) . ?
O5 Zn3 1.966(2) . ?
O6 C80 1.409(4) . ?
O6 C91 1.437(4) . ?
O7 C69 1.358(4) . ?
O7 Zn4 1.970(2) . ?
O8 C58 1.402(4) . ?
O8 C92 1.451(4) . ?
C47 C48 1.400(5) . ?
C47 C52 1.402(5) . ?
C48 C49 1.393(5) . ?
C48 C90 1.532(5) . ?
C49 C50 1.394(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(5) . ?
C50 C53 1.536(5) . ?
C50 C72 8.150(5) . ?
C51 C52 1.388(5) . ?
C51 H51 0.9500 . ?
C52 C57 1.533(5) . ?
C53 C56 1.523(6) . ?
C53 C55 1.535(6) . ?
C53 C54 1.541(6) . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 H54A 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55C 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56A 0.9800 . ?
C57 C59 1.516(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.394(5) . ?
C58 C59 1.397(5) . ?
C59 C60 1.391(5) . ?
C60 C61 1.408(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(5) . ?
C61 C64 1.537(5) . ?
C61 C83 7.744(5) . ?
C62 C63 1.388(5) . ?
C62 H62 0.9500 . ?
C63 C68 1.523(5) . ?
C64 C65 1.520(5) . ?
C64 C66 1.526(6) . ?
C64 C67 1.541(6) . ?
C65 H65A 0.9800 . ?
C65 H65C 0.9800 . ?
C65 H65B 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 H66A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 H67A 0.9800 . ?
C68 C70 1.525(5) . ?
C68 H68B 0.9900 . ?
C68 H68A 0.9900 . ?
C69 C70 1.401(5) . ?
C69 C74 1.417(5) . ?
C70 C71 1.397(5) . ?
C71 C72 1.387(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.407(5) . ?
C72 C75 1.534(5) . ?
C73 C74 1.384(5) . ?
C73 H73 0.9500 . ?
C74 C79 1.520(5) . ?
C75 C76 1.524(5) . ?
C75 C78 1.532(6) . ?
C75 C77 1.539(5) . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76A 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77B 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 H78A 0.9800 . ?
C79 C81 1.532(5) . ?
C79 H79B 0.9900 . ?
C79 H79A 0.9900 . ?
C80 C85 1.382(5) . ?
C80 C81 1.392(5) . ?
C81 C82 1.394(5) . ?
C82 C83 1.403(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(5) . ?
C83 C86 1.527(5) . ?
C84 C85 1.399(5) . ?
C84 H84 0.9500 . ?
C85 C90 1.526(5) . ?
C86 C89 1.531(5) . ?
C86 C88 1.534(5) . ?
C86 C87 1.547(6) . ?
C87 H87A 0.9800 . ?
C87 H87C 0.9800 . ?
C87 H87B 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 H88A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 H89A 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91C 0.9800 . ?
C91 H91B 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92C 0.9800 . ?
C92 H92B 0.9800 . ?
N5 C101 1.135(5) . ?
C101 C102 1.443(6) . ?
C102 H10G 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10H 0.9800 . ?
N6 C103 1.138(5) . ?
C103 C104 1.439(6) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
Zn3 N7 2.083(4) . ?
Zn3 Br5 2.3323(7) . ?
Zn3 Cl5X 2.3323(7) . ?
Zn3 Br6 2.3496(7) . ?
Zn3 Cl6X 2.3496(7) . ?
N7 C105 1.127(5) . ?
C105 C106 1.443(6) . ?
C106 H10M 0.9800 . ?
C106 H10O 0.9800 . ?
C106 H10N 0.9800 . ?
Zn4 N8 2.104(4) . ?
Zn4 Br7 2.3210(8) . ?
Zn4 Cl7X 2.3210(8) . ?
Zn4 Br8 2.3618(7) . ?
Zn4 Cl8X 2.3618(7) . ?
N8 C107 1.132(6) . ?
C107 C108 1.437(6) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
N9 C109 1.126(9) . ?
C109 C110 1.450(10) . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11A 0.9800 . ?
N10 C111 1.111(8) . ?
C111 C112 1.441(10) . ?
C112 H11F 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
N11 C113 1.096(12) . ?
C113 C114 1.517(14) . ?
C114 C11X 1.30(3) . ?
C114 H11L 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11J 0.9800 . ?
N11X C11X 1.18(3) . ?

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
O1 Mg1 O3 177.08(11) . . ?
O1 Mg1 O2 90.98(10) . . ?
O3 Mg1 O2 90.05(10) . . ?
O1 Mg1 N2 91.60(12) . . ?
O3 Mg1 N2 91.13(12) . . ?
O2 Mg1 N2 90.41(12) . . ?
O1 Mg1 O4 89.70(10) . . ?
O3 Mg1 O4 89.15(10) . . ?
O2 Mg1 O4 177.37(12) . . ?
N2 Mg1 O4 92.11(12) . . ?
O1 Mg1 N1 88.91(11) . . ?
O3 Mg1 N1 88.37(11) . . ?
O2 Mg1 N1 89.15(11) . . ?
N2 Mg1 N1 179.33(14) . . ?
O4 Mg1 N1 88.32(11) . . ?
O1 Mg1 Zn2 154.95(8) . . ?
O3 Mg1 Zn2 27.78(7) . . ?
O2 Mg1 Zn2 89.78(7) . . ?
N2 Mg1 Zn2 63.35(9) . . ?
O4 Mg1 Zn2 90.68(7) . . ?
N1 Mg1 Zn2 116.14(8) . . ?
O1 Mg1 Zn1 26.53(7) . . ?
O3 Mg1 Zn1 156.13(8) . . ?
O2 Mg1 Zn1 91.98(7) . . ?
N2 Mg1 Zn1 65.08(9) . . ?
O4 Mg1 Zn1 89.76(7) . . ?
N1 Mg1 Zn1 115.43(8) . . ?
Zn2 Mg1 Zn1 128.41(4) . . ?
C1 O1 Zn1 115.1(2) . . ?
C1 O1 Mg1 118.7(2) . . ?
Zn1 O1 Mg1 126.17(12) . . ?
C34 O2 C45 112.2(3) . . ?
C34 O2 Mg1 117.9(2) . . ?
C45 O2 Mg1 129.9(2) . . ?
C23 O3 Zn2 117.29(19) . . ?
C23 O3 Mg1 119.1(2) . . ?
Zn2 O3 Mg1 123.61(12) . . ?
C12 O4 C46 111.7(3) . . ?
C12 O4 Mg1 118.4(2) . . ?
C46 O4 Mg1 129.8(2) . . ?
O1 C1 C6 120.2(3) . . ?
O1 C1 C2 120.4(3) . . ?
C6 C1 C2 119.4(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C44 118.6(3) . . ?
C1 C2 C44 122.0(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 119.9(3) . . ?
C5 C4 C7 123.0(3) . . ?
C3 C4 C26 74.39(19) . . ?
C5 C4 C26 76.6(2) . . ?
C7 C4 C26 117.6(2) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 C11 121.7(3) . . ?
C5 C6 C11 118.8(3) . . ?
C4 C7 C10 109.8(3) . . ?
C4 C7 C8 112.5(3) . . ?
C10 C7 C8 108.5(3) . . ?
C4 C7 C9 109.8(3) . . ?
C10 C7 C9 108.5(4) . . ?
C8 C7 C9 107.7(3) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C13 C11 C6 110.8(3) . . ?
C13 C11 H11G 109.5 . . ?
C6 C11 H11G 109.5 . . ?
C13 C11 H11H 109.5 . . ?
C6 C11 H11H 109.5 . . ?
H11G C11 H11H 108.1 . . ?
C13 C12 C17 123.2(3) . . ?
C13 C12 O4 118.6(3) . . ?
C17 C12 O4 118.1(3) . . ?
C12 C13 C14 116.9(3) . . ?
C12 C13 C11 122.5(3) . . ?
C14 C13 C11 120.5(3) . . ?
C15 C14 C13 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 117.3(3) . . ?
C14 C15 C18 121.9(3) . . ?
C16 C15 C18 120.7(3) . . ?
C14 C15 C37 78.1(2) . . ?
C16 C15 C37 74.1(2) . . ?
C18 C15 C37 114.7(2) . . ?
C17 C16 C15 122.9(4) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C12 C17 C16 117.0(3) . . ?
C12 C17 C22 122.6(3) . . ?
C16 C17 C22 120.2(3) . . ?
C20 C18 C21 108.3(4) . . ?
C20 C18 C15 112.8(3) . . ?
C21 C18 C15 108.6(3) . . ?
C20 C18 C19 107.3(4) . . ?
C21 C18 C19 109.0(4) . . ?
C15 C18 C19 110.9(3) . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C17 C22 C24 111.5(3) . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C24 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C24 120.5(3) . . ?
O3 C23 C28 120.3(3) . . ?
C24 C23 C28 119.2(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C22 118.9(3) . . ?
C23 C24 C22 121.4(3) . . ?
C24 C25 C26 122.5(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 116.3(3) . . ?
C27 C26 C29 122.8(4) . . ?
C25 C26 C29 120.9(3) . . ?
C27 C26 C4 75.6(2) . . ?
C25 C26 C4 76.3(2) . . ?
C29 C26 C4 118.2(2) . . ?
C26 C27 C28 123.4(4) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C23 118.9(3) . . ?
C27 C28 C33 119.8(3) . . ?
C23 C28 C33 121.2(3) . . ?
C30 C29 C31 108.9(4) . . ?
C30 C29 C26 112.2(3) . . ?
C31 C29 C26 109.5(3) . . ?
C30 C29 C32 107.3(4) . . ?
C31 C29 C32 108.6(4) . . ?
C26 C29 C32 110.2(3) . . ?
C29 C30 H30C 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C35 C33 C28 109.6(3) . . ?
C35 C33 H33A 109.8 . . ?
C28 C33 H33A 109.8 . . ?
C35 C33 H33B 109.8 . . ?
C28 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C39 122.2(3) . . ?
C35 C34 O2 119.1(3) . . ?
C39 C34 O2 118.6(3) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 C33 120.5(3) . . ?
C34 C35 C33 121.5(3) . . ?
C35 C36 C37 122.3(3) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 117.5(3) . . ?
C36 C37 C40 123.0(3) . . ?
C38 C37 C40 119.5(3) . . ?
C36 C37 C15 77.5(2) . . ?
C38 C37 C15 74.5(2) . . ?
C40 C37 C15 117.7(2) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 117.6(3) . . ?
C38 C39 C44 120.4(3) . . ?
C34 C39 C44 122.0(3) . . ?
C42 C40 C43 108.9(3) . . ?
C42 C40 C37 112.4(3) . . ?
C43 C40 C37 109.6(3) . . ?
C42 C40 C41 108.5(3) . . ?
C43 C40 C41 108.0(3) . . ?
C37 C40 C41 109.3(3) . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
C39 C44 C2 112.1(3) . . ?
C39 C44 H44A 109.2 . . ?
C2 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
C2 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 H46C 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
O4 C46 H46A 109.5 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C93 N1 Mg1 177.3(3) . . ?
N1 C93 C94 178.8(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94C C94 H94B 109.5 . . ?
C95 N2 Mg1 177.0(4) . . ?
N2 C95 C96 179.9(6) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O1 Zn1 N3 99.33(12) . . ?
O1 Zn1 Br1 113.88(7) . . ?
N3 Zn1 Br1 108.11(11) . . ?
O1 Zn1 Cl1X 113.88(7) . . ?
N3 Zn1 Cl1X 108.11(11) . . ?
O1 Zn1 Br2 112.77(7) . . ?
N3 Zn1 Br2 104.54(11) . . ?
Br1 Zn1 Br2 116.18(3) . . ?
O1 Zn1 Cl2X 112.77(7) . . ?
N3 Zn1 Cl2X 104.54(11) . . ?
Cl1X Zn1 Cl2X 116.18(3) . . ?
O1 Zn1 Mg1 27.30(7) . . ?
N3 Zn1 Mg1 126.52(10) . . ?
Br1 Zn1 Mg1 98.89(3) . . ?
Cl1X Zn1 Mg1 98.89(3) . . ?
Br2 Zn1 Mg1 103.33(3) . . ?
Cl2X Zn1 Mg1 103.33(3) . . ?
C97 N3 Zn1 173.2(4) . . ?
N3 C97 C98 179.3(5) . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98A 109.5 . . ?
H98B C98 H98A 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
O3 Zn2 N4 95.40(11) . . ?
O3 Zn2 Br3 113.49(7) . . ?
N4 Zn2 Br3 106.15(9) . . ?
O3 Zn2 Cl3X 113.49(7) . . ?
N4 Zn2 Cl3X 106.15(9) . . ?
O3 Zn2 Br4 117.26(7) . . ?
N4 Zn2 Br4 103.48(10) . . ?
Br3 Zn2 Br4 117.14(3) . . ?
O3 Zn2 Cl4X 117.26(7) . . ?
N4 Zn2 Cl4X 103.48(10) . . ?
Cl3X Zn2 Cl4X 117.14(3) . . ?
O3 Zn2 Mg1 28.60(7) . . ?
N4 Zn2 Mg1 123.99(9) . . ?
Br3 Zn2 Mg1 100.64(3) . . ?
Cl3X Zn2 Mg1 100.64(3) . . ?
Br4 Zn2 Mg1 106.42(3) . . ?
Cl4X Zn2 Mg1 106.42(3) . . ?
C99 N4 Zn2 169.4(3) . . ?
N4 C99 C100 179.4(5) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10F C100 H10E 109.5 . . ?
O5 Mg2 O7 178.15(12) . . ?
O5 Mg2 O6 89.83(10) . . ?
O7 Mg2 O6 89.38(10) . . ?
O5 Mg2 O8 90.81(10) . . ?
O7 Mg2 O8 89.94(10) . . ?
O6 Mg2 O8 178.54(12) . . ?
O5 Mg2 N6 91.47(12) . . ?
O7 Mg2 N6 90.20(12) . . ?
O6 Mg2 N6 90.44(12) . . ?
O8 Mg2 N6 90.85(12) . . ?
O5 Mg2 N5 89.79(11) . . ?
O7 Mg2 N5 88.54(11) . . ?
O6 Mg2 N5 89.56(11) . . ?
O8 Mg2 N5 89.13(11) . . ?
N6 Mg2 N5 178.74(13) . . ?
O5 Mg2 Zn3 26.77(7) . . ?
O7 Mg2 Zn3 154.90(9) . . ?
O6 Mg2 Zn3 90.53(7) . . ?
O8 Mg2 Zn3 90.64(7) . . ?
N6 Mg2 Zn3 64.70(9) . . ?
N5 Mg2 Zn3 116.56(9) . . ?
O5 Mg2 Zn4 154.63(8) . . ?
O7 Mg2 Zn4 27.00(7) . . ?
O6 Mg2 Zn4 88.70(7) . . ?
O8 Mg2 Zn4 91.28(8) . . ?
N6 Mg2 Zn4 63.22(9) . . ?
N5 Mg2 Zn4 115.52(9) . . ?
Zn3 Mg2 Zn4 127.91(4) . . ?
C47 O5 Zn3 115.77(19) . . ?
C47 O5 Mg2 118.6(2) . . ?
Zn3 O5 Mg2 125.58(13) . . ?
C80 O6 C91 114.4(3) . . ?
C80 O6 Mg2 116.1(2) . . ?
C91 O6 Mg2 129.4(2) . . ?
C69 O7 Zn4 114.7(2) . . ?
C69 O7 Mg2 120.2(2) . . ?
Zn4 O7 Mg2 125.05(13) . . ?
C58 O8 C92 110.8(3) . . ?
C58 O8 Mg2 117.0(2) . . ?
C92 O8 Mg2 132.1(2) . . ?
O5 C47 C48 120.0(3) . . ?
O5 C47 C52 120.5(3) . . ?
C48 C47 C52 119.5(3) . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 C90 119.1(3) . . ?
C47 C48 C90 121.4(3) . . ?
C48 C49 C50 122.6(4) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 H49 118.7 . . ?
C51 C50 C49 116.6(3) . . ?
C51 C50 C53 119.6(3) . . ?
C49 C50 C53 123.8(4) . . ?
C51 C50 C72 73.9(2) . . ?
C49 C50 C72 75.5(2) . . ?
C53 C50 C72 118.3(2) . . ?
C52 C51 C50 122.9(3) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C51 C52 C47 119.2(3) . . ?
C51 C52 C57 119.3(3) . . ?
C47 C52 C57 121.4(3) . . ?
C56 C53 C55 108.9(4) . . ?
C56 C53 C50 112.6(4) . . ?
C55 C53 C50 109.7(4) . . ?
C56 C53 C54 108.4(4) . . ?
C55 C53 C54 107.7(4) . . ?
C50 C53 C54 109.3(3) . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?
H54C C54 H54A 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
C59 C57 C52 111.8(3) . . ?
C59 C57 H57A 109.3 . . ?
C52 C57 H57A 109.3 . . ?
C59 C57 H57B 109.3 . . ?
C52 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C63 C58 C59 123.2(3) . . ?
C63 C58 O8 118.2(3) . . ?
C59 C58 O8 118.4(3) . . ?
C60 C59 C58 117.2(3) . . ?
C60 C59 C57 120.2(3) . . ?
C58 C59 C57 122.5(3) . . ?
C59 C60 C61 122.3(3) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 H60 118.9 . . ?
C62 C61 C60 117.2(3) . . ?
C62 C61 C64 123.2(3) . . ?
C60 C61 C64 119.6(3) . . ?
C62 C61 C83 77.1(2) . . ?
C60 C61 C83 76.1(2) . . ?
C64 C61 C83 117.4(2) . . ?
C63 C62 C61 123.1(3) . . ?
C63 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
C62 C63 C58 116.9(3) . . ?
C62 C63 C68 121.2(3) . . ?
C58 C63 C68 121.8(3) . . ?
C65 C64 C66 108.2(3) . . ?
C65 C64 C61 112.5(3) . . ?
C66 C64 C61 110.4(3) . . ?
C65 C64 C67 108.3(4) . . ?
C66 C64 C67 108.6(4) . . ?
C61 C64 C67 108.8(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65C C65 H65B 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
H66B C66 H66A 109.5 . . ?
H66C C66 H66A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
H67B C67 H67A 109.5 . . ?
H67C C67 H67A 109.5 . . ?
C63 C68 C70 111.5(3) . . ?
C63 C68 H68B 109.3 . . ?
C70 C68 H68B 109.3 . . ?
C63 C68 H68A 109.3 . . ?
C70 C68 H68A 109.3 . . ?
H68B C68 H68A 108.0 . . ?
O7 C69 C70 120.9(3) . . ?
O7 C69 C74 120.2(3) . . ?
C70 C69 C74 119.0(3) . . ?
C71 C70 C69 119.6(3) . . ?
C71 C70 C68 119.0(3) . . ?
C69 C70 C68 121.3(3) . . ?
C72 C71 C70 122.7(4) . . ?
C72 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C71 C72 C73 116.7(3) . . ?
C71 C72 C75 123.1(3) . . ?
C73 C72 C75 120.2(3) . . ?
C71 C72 C50 74.8(2) . . ?
C73 C72 C50 75.11(19) . . ?
C75 C72 C50 119.5(2) . . ?
C74 C73 C72 122.6(4) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C73 C74 C69 119.4(3) . . ?
C73 C74 C79 120.1(3) . . ?
C69 C74 C79 120.4(3) . . ?
C76 C75 C78 108.0(3) . . ?
C76 C75 C72 111.7(3) . . ?
C78 C75 C72 109.5(3) . . ?
C76 C75 C77 108.4(3) . . ?
C78 C75 C77 108.9(4) . . ?
C72 C75 C77 110.3(3) . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
H76B C76 H76A 109.5 . . ?
H76C C76 H76A 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77C C77 H77B 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
H78B C78 H78A 109.5 . . ?
H78C C78 H78A 109.5 . . ?
C74 C79 C81 111.1(3) . . ?
C74 C79 H79B 109.4 . . ?
C81 C79 H79B 109.4 . . ?
C74 C79 H79A 109.4 . . ?
C81 C79 H79A 109.4 . . ?
H79B C79 H79A 108.0 . . ?
C85 C80 C81 123.1(3) . . ?
C85 C80 O6 118.7(3) . . ?
C81 C80 O6 118.0(3) . . ?
C80 C81 C82 117.8(3) . . ?
C80 C81 C79 123.1(3) . . ?
C82 C81 C79 119.0(3) . . ?
C81 C82 C83 121.5(3) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C84 C83 C82 118.0(3) . . ?
C84 C83 C86 122.8(3) . . ?
C82 C83 C86 119.1(3) . . ?
C84 C83 C61 79.6(2) . . ?
C82 C83 C61 76.2(2) . . ?
C86 C83 C61 113.7(2) . . ?
C83 C84 C85 122.1(3) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C80 C85 C84 117.4(3) . . ?
C80 C85 C90 123.0(3) . . ?
C84 C85 C90 119.3(3) . . ?
C83 C86 C89 111.8(3) . . ?
C83 C86 C88 109.9(3) . . ?
C89 C86 C88 109.0(3) . . ?
C83 C86 C87 109.8(3) . . ?
C89 C86 C87 108.4(3) . . ?
C88 C86 C87 107.8(3) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87C C87 H87B 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
H88B C88 H88A 109.5 . . ?
H88C C88 H88A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
H89B C89 H89A 109.5 . . ?
H89C C89 H89A 109.5 . . ?
C85 C90 C48 110.7(3) . . ?
C85 C90 H90A 109.5 . . ?
C48 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C48 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
O6 C91 H91A 109.5 . . ?
O6 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
O6 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91C C91 H91B 109.5 . . ?
O8 C92 H92A 109.5 . . ?
O8 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
O8 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92C C92 H92B 109.5 . . ?
C101 N5 Mg2 177.0(3) . . ?
N5 C101 C102 179.1(5) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10I C102 H10H 109.5 . . ?
C103 N6 Mg2 169.7(3) . . ?
N6 C103 C104 178.7(5) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O5 Zn3 N7 100.56(12) . . ?
O5 Zn3 Br5 114.39(8) . . ?
N7 Zn3 Br5 104.41(10) . . ?
O5 Zn3 Cl5X 114.39(8) . . ?
N7 Zn3 Cl5X 104.41(10) . . ?
O5 Zn3 Br6 116.28(7) . . ?
N7 Zn3 Br6 108.03(10) . . ?
Br5 Zn3 Br6 111.61(3) . . ?
O5 Zn3 Cl6X 116.28(7) . . ?
N7 Zn3 Cl6X 108.03(10) . . ?
Cl5X Zn3 Cl6X 111.61(3) . . ?
O5 Zn3 Mg2 27.65(7) . . ?
N7 Zn3 Mg2 128.08(10) . . ?
Br5 Zn3 Mg2 100.30(3) . . ?
Cl5X Zn3 Mg2 100.30(3) . . ?
Br6 Zn3 Mg2 103.95(3) . . ?
Cl6X Zn3 Mg2 103.95(3) . . ?
C105 N7 Zn3 173.9(4) . . ?
N7 C105 C106 179.0(5) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10O C106 H10N 109.5 . . ?
O7 Zn4 N8 98.93(13) . . ?
O7 Zn4 Br7 112.73(8) . . ?
N8 Zn4 Br7 107.70(12) . . ?
O7 Zn4 Cl7X 112.73(8) . . ?
N8 Zn4 Cl7X 107.70(12) . . ?
O7 Zn4 Br8 116.52(8) . . ?
N8 Zn4 Br8 101.62(12) . . ?
Br7 Zn4 Br8 116.53(3) . . ?
O7 Zn4 Cl8X 116.52(8) . . ?
N8 Zn4 Cl8X 101.62(12) . . ?
Cl7X Zn4 Cl8X 116.53(3) . . ?
O7 Zn4 Mg2 27.95(7) . . ?
N8 Zn4 Mg2 126.87(11) . . ?
Br7 Zn4 Mg2 99.96(3) . . ?
Cl7X Zn4 Mg2 99.96(3) . . ?
Br8 Zn4 Mg2 105.17(3) . . ?
Cl8X Zn4 Mg2 105.17(3) . . ?
C107 N8 Zn4 174.3(4) . . ?
N8 C107 C108 179.2(6) . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
N9 C109 C110 175.9(10) . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C110 H11A 109.5 . . ?
H11B C110 H11A 109.5 . . ?
H11C C110 H11A 109.5 . . ?
N10 C111 C112 174.0(11) . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11F C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11F C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N11 C113 C114 178.8(11) . . ?
C11X C114 H11L 109.5 . . ?
C11X C114 H11N 109.5 . . ?
H11L C114 H11N 109.5 . . ?
C11X C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
H11N C114 H11M 109.5 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
H11K C114 H11J 109.5 . . ?
N11X C11X C114 177(3) . . ?

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
Zn1 O1 C1 C6 88.5(3) . . . . ?
Mg1 O1 C1 C6 -90.4(3) . . . . ?
Zn1 O1 C1 C2 -93.5(3) . . . . ?
Mg1 O1 C1 C2 87.6(3) . . . . ?
O1 C1 C2 C3 179.2(3) . . . . ?
C6 C1 C2 C3 -2.7(5) . . . . ?
O1 C1 C2 C44 -4.0(5) . . . . ?
C6 C1 C2 C44 174.0(3) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C44 C2 C3 C4 -176.2(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C7 179.7(3) . . . . ?
C2 C3 C4 C26 66.4(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C7 C4 C5 C6 -179.1(3) . . . . ?
C26 C4 C5 C6 -64.7(3) . . . . ?
O1 C1 C6 C5 -178.7(3) . . . . ?
C2 C1 C6 C5 3.2(5) . . . . ?
O1 C1 C6 C11 4.4(5) . . . . ?
C2 C1 C6 C11 -173.6(3) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C4 C5 C6 C11 175.2(3) . . . . ?
C3 C4 C7 C10 -64.4(4) . . . . ?
C5 C4 C7 C10 114.3(4) . . . . ?
C26 C4 C7 C10 22.7(4) . . . . ?
C3 C4 C7 C8 174.6(3) . . . . ?
C5 C4 C7 C8 -6.6(5) . . . . ?
C26 C4 C7 C8 -98.2(3) . . . . ?
C3 C4 C7 C9 54.7(5) . . . . ?
C5 C4 C7 C9 -126.5(4) . . . . ?
C26 C4 C7 C9 141.9(3) . . . . ?
C1 C6 C11 C13 94.1(4) . . . . ?
C5 C6 C11 C13 -82.8(4) . . . . ?
C46 O4 C12 C13 -91.4(4) . . . . ?
Mg1 O4 C12 C13 88.2(3) . . . . ?
C46 O4 C12 C17 92.7(4) . . . . ?
Mg1 O4 C12 C17 -87.7(3) . . . . ?
C17 C12 C13 C14 -4.9(5) . . . . ?
O4 C12 C13 C14 179.4(3) . . . . ?
C17 C12 C13 C11 170.5(3) . . . . ?
O4 C12 C13 C11 -5.2(5) . . . . ?
C6 C11 C13 C12 -93.2(4) . . . . ?
C6 C11 C13 C14 82.0(4) . . . . ?
C12 C13 C14 C15 3.3(5) . . . . ?
C11 C13 C14 C15 -172.2(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C13 C14 C15 C18 176.5(3) . . . . ?
C13 C14 C15 C37 64.6(3) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C18 C15 C16 C17 -178.3(3) . . . . ?
C37 C15 C16 C17 -68.6(3) . . . . ?
C13 C12 C17 C16 3.3(5) . . . . ?
O4 C12 C17 C16 179.0(3) . . . . ?
C13 C12 C17 C22 -173.1(3) . . . . ?
O4 C12 C17 C22 2.6(5) . . . . ?
C15 C16 C17 C12 0.0(5) . . . . ?
C15 C16 C17 C22 176.6(3) . . . . ?
C14 C15 C18 C20 17.2(5) . . . . ?
C16 C15 C18 C20 -166.1(4) . . . . ?
C37 C15 C18 C20 108.3(3) . . . . ?
C14 C15 C18 C21 -102.8(4) . . . . ?
C16 C15 C18 C21 73.9(5) . . . . ?
C37 C15 C18 C21 -11.7(4) . . . . ?
C14 C15 C18 C19 137.5(4) . . . . ?
C16 C15 C18 C19 -45.8(5) . . . . ?
C37 C15 C18 C19 -131.4(3) . . . . ?
C12 C17 C22 C24 94.8(4) . . . . ?
C16 C17 C22 C24 -81.5(4) . . . . ?
Zn2 O3 C23 C24 -92.6(3) . . . . ?
Mg1 O3 C23 C24 89.6(3) . . . . ?
Zn2 O3 C23 C28 89.2(3) . . . . ?
Mg1 O3 C23 C28 -88.5(3) . . . . ?
O3 C23 C24 C25 179.3(3) . . . . ?
C28 C23 C24 C25 -2.5(5) . . . . ?
O3 C23 C24 C22 -4.4(5) . . . . ?
C28 C23 C24 C22 173.8(3) . . . . ?
C17 C22 C24 C25 83.1(4) . . . . ?
C17 C22 C24 C23 -93.2(4) . . . . ?
C23 C24 C25 C26 2.7(5) . . . . ?
C22 C24 C25 C26 -173.6(3) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C24 C25 C26 C29 179.8(3) . . . . ?
C24 C25 C26 C4 64.8(3) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C29 C26 C27 C28 178.5(3) . . . . ?
C4 C26 C27 C28 -67.0(3) . . . . ?
C26 C27 C28 C23 0.7(5) . . . . ?
C26 C27 C28 C33 177.3(3) . . . . ?
O3 C23 C28 C27 179.0(3) . . . . ?
C24 C23 C28 C27 0.8(5) . . . . ?
O3 C23 C28 C33 2.5(5) . . . . ?
C24 C23 C28 C33 -175.6(3) . . . . ?
C27 C26 C29 C30 16.2(5) . . . . ?
C25 C26 C29 C30 -164.8(4) . . . . ?
C4 C26 C29 C30 -74.3(4) . . . . ?
C27 C26 C29 C31 -104.8(4) . . . . ?
C25 C26 C29 C31 74.2(5) . . . . ?
C4 C26 C29 C31 164.7(3) . . . . ?
C27 C26 C29 C32 135.8(4) . . . . ?
C25 C26 C29 C32 -45.2(5) . . . . ?
C4 C26 C29 C32 45.2(4) . . . . ?
C27 C28 C33 C35 -80.5(4) . . . . ?
C23 C28 C33 C35 95.9(4) . . . . ?
C45 O2 C34 C35 -91.2(4) . . . . ?
Mg1 O2 C34 C35 89.1(3) . . . . ?
C45 O2 C34 C39 92.9(4) . . . . ?
Mg1 O2 C34 C39 -86.8(3) . . . . ?
C39 C34 C35 C36 -4.9(5) . . . . ?
O2 C34 C35 C36 179.4(3) . . . . ?
C39 C34 C35 C33 170.5(3) . . . . ?
O2 C34 C35 C33 -5.3(5) . . . . ?
C28 C33 C35 C36 81.1(4) . . . . ?
C28 C33 C35 C34 -94.1(4) . . . . ?
C34 C35 C36 C37 2.4(5) . . . . ?
C33 C35 C36 C37 -173.0(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C35 C36 C37 C40 -179.4(3) . . . . ?
C35 C36 C37 C15 65.5(3) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C40 C37 C38 C39 178.8(3) . . . . ?
C15 C37 C38 C39 -67.7(3) . . . . ?
C37 C38 C39 C34 -1.1(5) . . . . ?
C37 C38 C39 C44 175.8(3) . . . . ?
C35 C34 C39 C38 4.2(5) . . . . ?
O2 C34 C39 C38 -180.0(3) . . . . ?
C35 C34 C39 C44 -172.6(3) . . . . ?
O2 C34 C39 C44 3.1(5) . . . . ?
C36 C37 C40 C42 -4.7(5) . . . . ?
C38 C37 C40 C42 175.3(3) . . . . ?
C15 C37 C40 C42 88.1(3) . . . . ?
C36 C37 C40 C43 116.5(4) . . . . ?
C38 C37 C40 C43 -63.4(5) . . . . ?
C15 C37 C40 C43 -150.6(3) . . . . ?
C36 C37 C40 C41 -125.2(4) . . . . ?
C38 C37 C40 C41 54.8(4) . . . . ?
C15 C37 C40 C41 -32.4(3) . . . . ?
C38 C39 C44 C2 -82.2(4) . . . . ?
C34 C39 C44 C2 94.6(4) . . . . ?
C3 C2 C44 C39 82.9(4) . . . . ?
C1 C2 C44 C39 -93.9(4) . . . . ?
Zn3 O5 C47 C48 -90.0(3) . . . . ?
Mg2 O5 C47 C48 91.1(3) . . . . ?
Zn3 O5 C47 C52 90.3(3) . . . . ?
Mg2 O5 C47 C52 -88.6(3) . . . . ?
O5 C47 C48 C49 179.0(3) . . . . ?
C52 C47 C48 C49 -1.3(5) . . . . ?
O5 C47 C48 C90 -6.6(5) . . . . ?
C52 C47 C48 C90 173.1(3) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C90 C48 C49 C50 -174.7(3) . . . . ?
C48 C49 C50 C51 1.2(5) . . . . ?
C48 C49 C50 C53 179.1(3) . . . . ?
C48 C49 C50 C72 64.5(3) . . . . ?
C49 C50 C51 C52 -0.8(5) . . . . ?
C53 C50 C51 C52 -178.8(3) . . . . ?
C72 C50 C51 C52 -65.0(3) . . . . ?
C50 C51 C52 C47 -0.6(5) . . . . ?
C50 C51 C52 C57 175.7(3) . . . . ?
O5 C47 C52 C51 -178.7(3) . . . . ?
C48 C47 C52 C51 1.6(5) . . . . ?
O5 C47 C52 C57 5.1(5) . . . . ?
C48 C47 C52 C57 -174.5(3) . . . . ?
C51 C50 C53 C56 -180.0(4) . . . . ?
C49 C50 C53 C56 2.2(6) . . . . ?
C72 C50 C53 C56 93.2(4) . . . . ?
C51 C50 C53 C55 -58.5(5) . . . . ?
C49 C50 C53 C55 123.7(4) . . . . ?
C72 C50 C53 C55 -145.3(3) . . . . ?
C51 C50 C53 C54 59.4(5) . . . . ?
C49 C50 C53 C54 -118.4(4) . . . . ?
C72 C50 C53 C54 -27.4(4) . . . . ?
C51 C52 C57 C59 -83.2(4) . . . . ?
C47 C52 C57 C59 93.0(4) . . . . ?
C92 O8 C58 C63 92.7(4) . . . . ?
Mg2 O8 C58 C63 -88.7(3) . . . . ?
C92 O8 C58 C59 -91.7(4) . . . . ?
Mg2 O8 C58 C59 86.9(3) . . . . ?
C63 C58 C59 C60 -4.2(5) . . . . ?
O8 C58 C59 C60 -179.6(3) . . . . ?
C63 C58 C59 C57 172.2(3) . . . . ?
O8 C58 C59 C57 -3.2(5) . . . . ?
C52 C57 C59 C60 80.7(4) . . . . ?
C52 C57 C59 C58 -95.5(4) . . . . ?
C58 C59 C60 C61 1.3(5) . . . . ?
C57 C59 C60 C61 -175.2(3) . . . . ?
C59 C60 C61 C62 1.0(5) . . . . ?
C59 C60 C61 C64 -177.9(3) . . . . ?
C59 C60 C61 C83 68.3(3) . . . . ?
C60 C61 C62 C63 -0.7(5) . . . . ?
C64 C61 C62 C63 178.1(3) . . . . ?
C83 C61 C62 C63 -67.4(3) . . . . ?
C61 C62 C63 C58 -1.9(5) . . . . ?
C61 C62 C63 C68 174.5(3) . . . . ?
C59 C58 C63 C62 4.5(5) . . . . ?
O8 C58 C63 C62 179.8(3) . . . . ?
C59 C58 C63 C68 -171.9(3) . . . . ?
O8 C58 C63 C68 3.5(5) . . . . ?
C62 C61 C64 C65 4.7(5) . . . . ?
C60 C61 C64 C65 -176.5(3) . . . . ?
C83 C61 C64 C65 -87.5(3) . . . . ?
C62 C61 C64 C66 125.6(4) . . . . ?
C60 C61 C64 C66 -55.6(5) . . . . ?
C83 C61 C64 C66 33.4(4) . . . . ?
C62 C61 C64 C67 -115.3(4) . . . . ?
C60 C61 C64 C67 63.5(5) . . . . ?
C83 C61 C64 C67 152.5(3) . . . . ?
C62 C63 C68 C70 -80.3(4) . . . . ?
C58 C63 C68 C70 95.9(4) . . . . ?
Zn4 O7 C69 C70 -92.2(3) . . . . ?
Mg2 O7 C69 C70 88.7(4) . . . . ?
Zn4 O7 C69 C74 89.0(3) . . . . ?
Mg2 O7 C69 C74 -90.2(3) . . . . ?
O7 C69 C70 C71 178.8(3) . . . . ?
C74 C69 C70 C71 -2.4(5) . . . . ?
O7 C69 C70 C68 -5.4(5) . . . . ?
C74 C69 C70 C68 173.4(3) . . . . ?
C63 C68 C70 C71 83.2(4) . . . . ?
C63 C68 C70 C69 -92.7(4) . . . . ?
C69 C70 C71 C72 1.0(5) . . . . ?
C68 C70 C71 C72 -175.0(3) . . . . ?
C70 C71 C72 C73 -0.5(5) . . . . ?
C70 C71 C72 C75 179.4(3) . . . . ?
C70 C71 C72 C50 63.8(3) . . . . ?
C71 C72 C73 C74 1.5(5) . . . . ?
C75 C72 C73 C74 -178.4(3) . . . . ?
C50 C72 C73 C74 -62.5(3) . . . . ?
C72 C73 C74 C69 -3.0(5) . . . . ?
C72 C73 C74 C79 173.8(3) . . . . ?
O7 C69 C74 C73 -177.8(3) . . . . ?
C70 C69 C74 C73 3.4(5) . . . . ?
O7 C69 C74 C79 5.4(5) . . . . ?
C70 C69 C74 C79 -173.4(3) . . . . ?
C71 C72 C75 C76 -5.4(5) . . . . ?
C73 C72 C75 C76 174.5(3) . . . . ?
C50 C72 C75 C76 85.2(3) . . . . ?
C71 C72 C75 C78 -124.9(4) . . . . ?
C73 C72 C75 C78 54.9(4) . . . . ?
C50 C72 C75 C78 -34.4(4) . . . . ?
C71 C72 C75 C77 115.3(4) . . . . ?
C73 C72 C75 C77 -64.9(5) . . . . ?
C50 C72 C75 C77 -154.2(3) . . . . ?
C73 C74 C79 C81 -85.6(4) . . . . ?
C69 C74 C79 C81 91.2(4) . . . . ?
C91 O6 C80 C85 88.3(4) . . . . ?
Mg2 O6 C80 C85 -88.4(3) . . . . ?
C91 O6 C80 C81 -96.3(4) . . . . ?
Mg2 O6 C80 C81 87.1(3) . . . . ?
C85 C80 C81 C82 -1.7(5) . . . . ?
O6 C80 C81 C82 -176.9(3) . . . . ?
C85 C80 C81 C79 174.2(3) . . . . ?
O6 C80 C81 C79 -1.0(5) . . . . ?
C74 C79 C81 C80 -97.8(4) . . . . ?
C74 C79 C81 C82 78.1(4) . . . . ?
C80 C81 C82 C83 -0.5(5) . . . . ?
C79 C81 C82 C83 -176.5(3) . . . . ?
C81 C82 C83 C84 0.9(5) . . . . ?
C81 C82 C83 C86 -179.3(3) . . . . ?
C81 C82 C83 C61 71.0(3) . . . . ?
C82 C83 C84 C85 0.6(5) . . . . ?
C86 C83 C84 C85 -179.1(3) . . . . ?
C61 C83 C84 C85 -67.5(3) . . . . ?
C81 C80 C85 C84 3.1(5) . . . . ?
O6 C80 C85 C84 178.4(3) . . . . ?
C81 C80 C85 C90 -171.3(3) . . . . ?
O6 C80 C85 C90 4.0(5) . . . . ?
C83 C84 C85 C80 -2.6(5) . . . . ?
C83 C84 C85 C90 172.0(3) . . . . ?
C84 C83 C86 C89 0.1(5) . . . . ?
C82 C83 C86 C89 -179.6(3) . . . . ?
C61 C83 C86 C89 -92.7(3) . . . . ?
C84 C83 C86 C88 -121.1(4) . . . . ?
C82 C83 C86 C88 59.2(5) . . . . ?
C61 C83 C86 C88 146.1(2) . . . . ?
C84 C83 C86 C87 120.4(4) . . . . ?
C82 C83 C86 C87 -59.3(4) . . . . ?
C61 C83 C86 C87 27.7(3) . . . . ?
C80 C85 C90 C48 95.0(4) . . . . ?
C84 C85 C90 C48 -79.3(4) . . . . ?
C49 C48 C90 C85 83.3(4) . . . . ?
C47 C48 C90 C85 -91.1(4) . . . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.102



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_cr648
_database_code_depnum_ccdc_archive 'CCDC 2298249'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C100.92 H126.37 Br2.52 CL0.48 Mg3 N6.46 O10 Zn3, 4(C2 H3 N)'
_chemical_formula_sum            
'C108.92 H138.37 Br2.52 Cl0.48 Mg3 N10.46 O10 Zn3'
_chemical_formula_weight         2241.34

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'
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   28.44051(12)
_cell_length_b                   33.62784(6)
_cell_length_c                   12.56775(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12019.71(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    86483
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      70.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             4669
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.368
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            186976
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.755
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11175
_reflns_number_gt                10629
_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. 
  
 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. 
;

_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+28.6546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11175
_refine_ls_number_parameters     723
_refine_ls_number_restraints     679
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.2038
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.055
_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
Zn1 Zn 0.44958(2) 0.750000 0.32163(5) 0.03141(19) Uani 1 2 d S T P . .
Br1 Br 0.52180(2) 0.750000 0.41777(6) 0.0461(3) Uani 0.826(6) 2 d S T P A 1
Cl1X Cl 0.52180(2) 0.750000 0.41777(6) 0.0461(3) Uani 0.174(6) 2 d S T P A 2
Zn2 Zn 0.43184(3) 0.69629(2) 0.67383(6) 0.0431(3) Uani 0.729(2) 1 d . U P B .
Br2 Br 0.41380(3) 0.67566(3) 0.84230(5) 0.0902(4) Uani 0.845(6) 1 d . U P B 1
Cl2X Cl 0.41380(3) 0.67566(3) 0.84230(5) 0.0902(4) Uani 0.155(6) 1 d . . P B 2
Mg1 Mg 0.35789(4) 0.69487(3) 0.43086(9) 0.0281(3) Uani 1 1 d . . . . .
Mg2 Mg 0.29806(7) 0.750000 0.56662(18) 0.0479(5) Uani 1 2 d S T P . .
Zn2X Zn 0.39920(11) 0.70635(7) 0.68652(18) 0.0501(8) Uani 0.271(2) 1 d . U P B
.
O1 O 0.41685(8) 0.69961(6) 0.3403(2) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.39566(9) 0.67311(7) 0.5560(2) 0.0373(6) Uani 1 1 d . . . . .
O3 O 0.29716(8) 0.69476(7) 0.5159(2) 0.0348(5) Uani 1 1 d . . . . .
O4 O 0.31926(8) 0.71408(6) 0.30717(19) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.316(2) 0.750000 0.302(5) 0.047 Uiso 1 2 d S U P . .
C1 C 0.42680(12) 0.66645(9) 0.2797(3) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.40829(12) 0.66258(10) 0.1774(3) 0.0326(7) Uani 1 1 d . . . . .
C3 C 0.41695(13) 0.62786(10) 0.1192(3) 0.0382(8) Uani 1 1 d . . . . .
H3 H 0.404637 0.625650 0.049227 0.046 Uiso 1 1 calc R U . . .
C4 C 0.44285(13) 0.59665(10) 0.1604(3) 0.0388(8) Uani 1 1 d . . . . .
C5 C 0.46017(12) 0.60087(10) 0.2631(3) 0.0393(9) Uani 1 1 d . . . . .
H5 H 0.478120 0.579771 0.292657 0.047 Uiso 1 1 calc R U . . .
O5 O 0.44026(19) 0.750000 0.6250(5) 0.0431(13) Uani 0.757(10) 2 d S TU P B .
O6 O 0.36301(12) 0.750000 0.4868(3) 0.0345(7) Uani 1 2 d DS T P E .
H6 H 0.3844(16) 0.750000 0.531(4) 0.041 Uiso 1 2 d DS U P . .
O5X O 0.4728(7) 0.750000 0.6498(16) 0.049(3) Uani 0.243(10) 2 d DS TU P B .
H5X H 0.469(5) 0.750000 0.583(3) 0.13(5) Uiso 1 2 d DS . P . .
C6 C 0.45234(12) 0.63484(10) 0.3249(3) 0.0342(8) Uani 1 1 d . . . . .
C7 C 0.45350(15) 0.55865(11) 0.0962(4) 0.0479(10) Uani 1 1 d . . . . .
C8 C 0.50597(17) 0.55828(14) 0.0694(5) 0.0623(14) Uani 1 1 d . . . . .
H8A H 0.513325 0.580835 0.022914 0.093 Uiso 1 1 calc R U . . .
H8B H 0.513856 0.533395 0.032935 0.093 Uiso 1 1 calc R U . . .
H8C H 0.524331 0.560365 0.135137 0.093 Uiso 1 1 calc R U . . .
C9 C 0.44180(17) 0.52181(12) 0.1642(4) 0.0561(12) Uani 1 1 d . . . . .
H9A H 0.449884 0.497667 0.124518 0.084 Uiso 1 1 calc R U . . .
H9B H 0.408140 0.521654 0.180830 0.084 Uiso 1 1 calc R U . . .
H9C H 0.459949 0.522672 0.230439 0.084 Uiso 1 1 calc R U . . .
C10 C 0.42509(19) 0.55634(13) -0.0057(4) 0.0618(13) Uani 1 1 d . . . . .
H10A H 0.432445 0.579317 -0.050657 0.093 Uiso 1 1 calc R U . . .
H10B H 0.391482 0.556421 0.011540 0.093 Uiso 1 1 calc R U . . .
H10C H 0.432983 0.531800 -0.043725 0.093 Uiso 1 1 calc R U . . .
C11 C 0.46812(12) 0.63487(10) 0.4395(3) 0.0368(8) Uani 1 1 d . . . . .
H11A H 0.470763 0.662668 0.464736 0.044 Uiso 1 1 calc R U . . .
H11B H 0.499631 0.622503 0.444450 0.044 Uiso 1 1 calc R U . . .
C12 C 0.39767(13) 0.63280(10) 0.5635(3) 0.0351(8) Uani 1 1 d . . . . .
C13 C 0.43403(12) 0.61231(10) 0.5109(3) 0.0361(8) Uani 1 1 d . . . . .
C14 C 0.43582(13) 0.57103(11) 0.5207(4) 0.0449(10) Uani 1 1 d . . . . .
H14 H 0.460461 0.557007 0.486136 0.054 Uiso 1 1 calc R U . . .
C15 C 0.40279(14) 0.54946(12) 0.5795(4) 0.0496(10) Uani 1 1 d . U . . .
C16 C 0.36666(14) 0.57061(11) 0.6269(4) 0.0449(9) Uani 1 1 d . . . . .
H16 H 0.343532 0.556444 0.666101 0.054 Uiso 1 1 calc R U . . .
C17 C 0.36282(13) 0.61199(11) 0.6194(3) 0.0375(8) Uani 1 1 d . . . . .
C18 C 0.40649(16) 0.50379(13) 0.5875(5) 0.0654(13) Uani 1 1 d . U . . .
C19 C 0.4026(2) 0.48547(14) 0.4777(6) 0.0826(15) Uani 1 1 d . U . . .
H19A H 0.406058 0.456547 0.483094 0.124 Uiso 1 1 calc R U . . .
H19B H 0.427461 0.496181 0.431890 0.124 Uiso 1 1 calc R U . . .
H19C H 0.371831 0.491845 0.447114 0.124 Uiso 1 1 calc R U . . .
C20 C 0.45458(19) 0.49307(17) 0.6387(7) 0.093(2) Uani 1 1 d . U . . .
H20A H 0.459152 0.464203 0.636121 0.139 Uiso 1 1 calc R U . . .
H20B H 0.454996 0.502016 0.712862 0.139 Uiso 1 1 calc R U . . .
H20C H 0.479911 0.506234 0.599247 0.139 Uiso 1 1 calc R U . . .
C21 C 0.3689(2) 0.48657(15) 0.6615(6) 0.0811(17) Uani 1 1 d . U . . .
H21A H 0.338042 0.488444 0.627167 0.122 Uiso 1 1 calc R U . . .
H21B H 0.368484 0.501618 0.728292 0.122 Uiso 1 1 calc R U . . .
H21C H 0.376099 0.458625 0.676482 0.122 Uiso 1 1 calc R U . . .
C22 C 0.31992(14) 0.63292(11) 0.6651(3) 0.0411(9) Uani 1 1 d . . . . .
H22A H 0.327855 0.661068 0.679641 0.049 Uiso 1 1 calc R U . . .
H22B H 0.311200 0.620268 0.733402 0.049 Uiso 1 1 calc R U . . .
C23 C 0.26955(12) 0.66184(10) 0.5156(3) 0.0352(8) Uani 1 1 d . . . . .
C24 C 0.27818(13) 0.63121(11) 0.5895(3) 0.0395(8) Uani 1 1 d . . . . .
C25 C 0.24945(14) 0.59776(12) 0.5880(4) 0.0477(10) Uani 1 1 d . . . . .
H25 H 0.254871 0.577433 0.639045 0.057 Uiso 1 1 calc R U . . .
C26 C 0.21353(14) 0.59279(12) 0.5159(4) 0.0544(11) Uani 1 1 d . U . . .
C27 C 0.20720(14) 0.62213(12) 0.4406(4) 0.0495(10) Uani 1 1 d . . . . .
H27 H 0.183405 0.618656 0.388327 0.059 Uiso 1 1 calc R U . . .
C28 C 0.23427(12) 0.65665(11) 0.4379(3) 0.0382(8) Uani 1 1 d . . . . .
C29 C 0.1845(2) 0.5528(2) 0.5050(7) 0.0610(16) Uani 0.785(9) 1 d D U P C 1
C30 C 0.2020(3) 0.52704(19) 0.4102(7) 0.076(2) Uani 0.785(9) 1 d D U P C 1
H30A H 0.198846 0.542167 0.343915 0.114 Uiso 0.785(9) 1 calc R U P C 1
H30B H 0.235055 0.519993 0.421245 0.114 Uiso 0.785(9) 1 calc R U P C 1
H30C H 0.183069 0.502740 0.405641 0.114 Uiso 0.785(9) 1 calc R U P C 1
C31 C 0.1900(3) 0.5282(2) 0.6055(7) 0.081(2) Uani 0.785(9) 1 d D U P C 1
H31A H 0.223321 0.521922 0.616480 0.122 Uiso 0.785(9) 1 calc R U P C 1
H31B H 0.178172 0.543273 0.666593 0.122 Uiso 0.785(9) 1 calc R U P C 1
H31C H 0.172104 0.503402 0.598441 0.122 Uiso 0.785(9) 1 calc R U P C 1
C32 C 0.1327(4) 0.5631(6) 0.4852(12) 0.086(3) Uani 0.785(9) 1 d D U P C 1
H32A H 0.130060 0.578967 0.420065 0.129 Uiso 0.785(9) 1 calc R U P C 1
H32B H 0.114496 0.538568 0.477415 0.129 Uiso 0.785(9) 1 calc R U P C 1
H32C H 0.120564 0.578439 0.545567 0.129 Uiso 0.785(9) 1 calc R U P C 1
C29X C 0.1774(8) 0.5603(7) 0.5478(19) 0.059(4) Uani 0.215(9) 1 d D U P C 2
C30X C 0.2061(8) 0.5223(6) 0.525(3) 0.072(5) Uani 0.215(9) 1 d D U P C 2
H30D H 0.217611 0.522918 0.451384 0.109 Uiso 0.215(9) 1 calc R U P C 2
H30E H 0.232860 0.520860 0.573831 0.109 Uiso 0.215(9) 1 calc R U P C 2
H30F H 0.186028 0.498868 0.534843 0.109 Uiso 0.215(9) 1 calc R U P C 2
C31X C 0.1599(8) 0.5591(7) 0.6602(18) 0.067(5) Uani 0.215(9) 1 d D U P C 2
H31D H 0.186773 0.558421 0.709070 0.101 Uiso 0.215(9) 1 calc R U P C 2
H31E H 0.140895 0.582768 0.674550 0.101 Uiso 0.215(9) 1 calc R U P C 2
H31F H 0.140694 0.535202 0.670582 0.101 Uiso 0.215(9) 1 calc R U P C 2
C32X C 0.1359(14) 0.5614(16) 0.469(3) 0.064(6) Uani 0.215(9) 1 d D U P C 2
H32D H 0.148078 0.562189 0.395658 0.096 Uiso 0.215(9) 1 calc R U P C 2
H32E H 0.116547 0.537519 0.477915 0.096 Uiso 0.215(9) 1 calc R U P C 2
H32F H 0.116748 0.585085 0.481882 0.096 Uiso 0.215(9) 1 calc R U P C 2
C33 C 0.22623(13) 0.68676(11) 0.3495(3) 0.0379(8) Uani 1 1 d . . . . .
H33A H 0.236145 0.713328 0.374894 0.045 Uiso 1 1 calc R U . . .
H33B H 0.192150 0.688053 0.333786 0.045 Uiso 1 1 calc R U . . .
C34 C 0.29836(12) 0.69129(9) 0.2307(3) 0.0332(7) Uani 1 1 d . . . . .
C35 C 0.25255(13) 0.67728(9) 0.2469(3) 0.0364(8) Uani 1 1 d . . . . .
C36 C 0.23250(14) 0.65336(11) 0.1678(4) 0.0444(9) Uani 1 1 d . . . . .
H36 H 0.201326 0.643896 0.177642 0.053 Uiso 1 1 calc R U . . .
C37 C 0.25639(15) 0.64291(12) 0.0754(4) 0.0470(10) Uani 1 1 d . . . . .
C38 C 0.30260(14) 0.65684(11) 0.0638(3) 0.0413(9) Uani 1 1 d . . . . .
H38 H 0.319916 0.649790 0.001964 0.050 Uiso 1 1 calc R U . . .
C39 C 0.32373(13) 0.68077(10) 0.1407(3) 0.0350(8) Uani 1 1 d . . . . .
C40 C 0.23421(18) 0.61808(16) -0.0149(4) 0.0682(13) Uani 1 1 d D U . . .
C41 C 0.1872(3) 0.6019(4) 0.0131(8) 0.114(3) Uani 0.858(8) 1 d D U P D 1
H41A H 0.174854 0.586470 -0.046921 0.170 Uiso 0.858(8) 1 calc R U P D 1
H41B H 0.189977 0.584657 0.075634 0.170 Uiso 0.858(8) 1 calc R U P D 1
H41C H 0.165683 0.623883 0.028990 0.170 Uiso 0.858(8) 1 calc R U P D 1
C42 C 0.2684(3) 0.58462(18) -0.0513(6) 0.0736(18) Uani 0.858(8) 1 d D U P D 1
H42A H 0.298970 0.596249 -0.069161 0.110 Uiso 0.858(8) 1 calc R U P D 1
H42B H 0.272276 0.565278 0.006324 0.110 Uiso 0.858(8) 1 calc R U P D 1
H42C H 0.255400 0.571252 -0.114094 0.110 Uiso 0.858(8) 1 calc R U P D 1
C43 C 0.2290(2) 0.64502(19) -0.1159(5) 0.0681(16) Uani 0.858(8) 1 d D U P D 1
H43A H 0.259745 0.655922 -0.135309 0.102 Uiso 0.858(8) 1 calc R U P D 1
H43B H 0.216669 0.629143 -0.175035 0.102 Uiso 0.858(8) 1 calc R U P D 1
H43C H 0.207198 0.666866 -0.100420 0.102 Uiso 0.858(8) 1 calc R U P D 1
C41X C 0.1817(6) 0.6266(11) -0.015(3) 0.066(6) Uani 0.142(8) 1 d D U P D 2
H41D H 0.170733 0.630373 0.057841 0.099 Uiso 0.142(8) 1 calc R U P D 2
H41E H 0.175569 0.650786 -0.056665 0.099 Uiso 0.142(8) 1 calc R U P D 2
H41F H 0.164962 0.604171 -0.047652 0.099 Uiso 0.142(8) 1 calc R U P D 2
C42X C 0.2333(13) 0.5748(7) 0.045(2) 0.074(6) Uani 0.142(8) 1 d D U P D 2
H42D H 0.215615 0.577027 0.111547 0.111 Uiso 0.142(8) 1 calc R U P D 2
H42E H 0.218260 0.555156 -0.001388 0.111 Uiso 0.142(8) 1 calc R U P D 2
H42F H 0.265609 0.566429 0.060450 0.111 Uiso 0.142(8) 1 calc R U P D 2
C43X C 0.2613(11) 0.6110(11) -0.1120(19) 0.072(7) Uani 0.142(8) 1 d D U P D 2
H43D H 0.294270 0.606181 -0.093467 0.108 Uiso 0.142(8) 1 calc R U P D 2
H43E H 0.248584 0.587817 -0.149250 0.108 Uiso 0.142(8) 1 calc R U P D 2
H43F H 0.259191 0.634432 -0.158263 0.108 Uiso 0.142(8) 1 calc R U P D 2
C44 C 0.37481(13) 0.69324(10) 0.1292(3) 0.0344(7) Uani 1 1 d . . . . .
H44A H 0.379535 0.719163 0.164939 0.041 Uiso 1 1 calc R U . . .
H44B H 0.382263 0.696686 0.052800 0.041 Uiso 1 1 calc R U . . .
N1 N 0.34323(10) 0.63481(8) 0.3743(3) 0.0336(6) Uani 1 1 d D U . . .
C45 C 0.33150(13) 0.60583(11) 0.3369(4) 0.0424(9) Uani 1 1 d D U . . .
C46 C 0.3152(2) 0.56986(15) 0.2826(6) 0.087(2) Uani 1 1 d D U . . .
H46A H 0.281037 0.571064 0.273644 0.130 Uiso 1 1 calc R U . . .
H46B H 0.323472 0.546465 0.325227 0.130 Uiso 1 1 calc R U . . .
H46C H 0.330309 0.567979 0.212704 0.130 Uiso 1 1 calc R U . . .
N2 N 0.47036(16) 0.750000 0.1638(4) 0.0386(9) Uani 1 2 d DS TU P A .
C47 C 0.48258(18) 0.750000 0.0779(5) 0.0413(11) Uani 1 2 d DS TU P . .
C48 C 0.4982(3) 0.750000 -0.0326(5) 0.070(2) Uani 1 2 d DS TU P A .
H48A H 0.497308 0.722801 -0.060505 0.105 Uiso 0.5 1 calc R U P . .
H48B H 0.530408 0.760230 -0.036546 0.105 Uiso 0.5 1 calc R U P . .
H48C H 0.477353 0.766969 -0.074948 0.105 Uiso 0.5 1 calc R U P . .
N3 N 0.5020(2) 0.6797(2) 0.6536(5) 0.0643(14) Uani 0.729(2) 1 d D U P B .
C49 C 0.5402(3) 0.6775(3) 0.6188(7) 0.0722(19) Uani 0.729(2) 1 d D U P . .
C50 C 0.5860(3) 0.6726(3) 0.5731(8) 0.086(3) Uani 0.729(2) 1 d D U P B .
H50A H 0.600666 0.648587 0.602168 0.130 Uiso 0.729(2) 1 calc R U P . .
H50B H 0.605403 0.695793 0.590109 0.130 Uiso 0.729(2) 1 calc R U P . .
H50C H 0.583131 0.670033 0.495646 0.130 Uiso 0.729(2) 1 calc R U P . .
N4 N 0.2244(3) 0.750000 0.5981(10) 0.130(4) Uani 1 2 d DS TU P E .
C51 C 0.1937(6) 0.7249(5) 0.6160(19) 0.142(6) Uani 0.5 1 d D U P . .
C52 C 0.1538(7) 0.6957(7) 0.632(2) 0.189(10) Uani 0.5 1 d D U P E .
H52A H 0.165955 0.668513 0.627484 0.283 Uiso 0.5 1 calc R U P . .
H52B H 0.139914 0.699881 0.702962 0.283 Uiso 0.5 1 calc R U P . .
H52C H 0.129808 0.699881 0.577695 0.283 Uiso 0.5 1 calc R U P . .
N5 N 0.3062(5) 0.750000 0.7204(8) 0.051(3) Uani 0.520(17) 2 d DS TU P E 1
C53 C 0.3012(10) 0.750000 0.8151(11) 0.100(5) Uani 0.520(17) 2 d DS TU P E 1
C54 C 0.2796(13) 0.750000 0.9238(14) 0.129(8) Uani 0.520(17) 2 d DS TU P E 1
H54A H 0.304570 0.750000 0.977588 0.194 Uiso 0.520(17) 2 calc R U P E 1
H54B H 0.260103 0.773795 0.932475 0.194 Uiso 0.260(8) 1 calc R U P E 1
H54C H 0.260103 0.726205 0.932474 0.194 Uiso 0.260(8) 1 calc R U P E 1
N5X N 0.3411(8) 0.750000 0.7113(11) 0.095(4) Uani 0.480(17) 2 d DS TU P B 2
C53X C 0.3255(11) 0.750000 0.7992(13) 0.101(5) Uani 0.480(17) 2 d DS TU P B 2
C54X C 0.3180(9) 0.750000 0.9177(12) 0.076(5) Uani 0.480(17) 2 d DS TU P B 2
H54D H 0.284217 0.750000 0.932980 0.114 Uiso 0.480(17) 2 calc R U P E 2
H54E H 0.332453 0.726205 0.948651 0.114 Uiso 0.240(8) 1 calc R U P E 2
H54F H 0.332453 0.773795 0.948651 0.114 Uiso 0.240(8) 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
Zn1 O1 1.948(2) 7_575 ?
Zn1 O1 1.948(2) . ?
Zn1 N2 2.070(5) . ?
Zn1 Br1 2.3829(9) . ?
Zn1 Cl1X 2.3829(9) . ?
Zn2 Zn2X 1.001(3) . ?
Zn2 O5 1.922(2) . ?
Zn2 O2 1.964(3) . ?
Zn2 N3 2.088(6) . ?
Zn2 O5X 2.170(11) . ?
Zn2 Br2 2.2863(10) . ?
Zn2 Cl2X 2.2863(10) . ?
Br2 Zn2X 2.252(2) . ?
Cl2X Zn2X 2.252(2) . ?
Mg1 O6 1.9882(17) . ?
Mg1 O4 2.010(3) . ?
Mg1 O3 2.031(3) . ?
Mg1 O1 2.032(3) . ?
Mg1 O2 2.041(3) . ?
Mg1 N1 2.182(3) . ?
Mg1 Mg2 3.0403(18) . ?
Mg1 H6 2.365(17) . ?
Mg2 N5 1.946(10) . ?
Mg2 O3 1.964(2) 7_575 ?
Mg2 O3 1.964(2) . ?
Mg2 O6 2.102(4) . ?
Mg2 N4 2.132(8) . ?
Mg2 N5X 2.192(18) . ?
Zn2X O2 1.987(3) . ?
Zn2X O5 2.029(4) . ?
Zn2X N5X 2.232(18) . ?
Zn2X Zn2X 2.936(4) 7_575 ?
O1 C1 1.380(4) . ?
O2 C12 1.360(4) . ?
O3 C23 1.357(4) . ?
O4 C34 1.366(4) . ?
O4 H4 1.214(7) . ?
C1 C2 1.396(5) . ?
C1 C6 1.407(5) . ?
C2 C3 1.399(5) . ?
C2 C44 1.528(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 C7 1.541(5) . ?
C5 C6 1.399(5) . ?
C5 H5 0.9500 . ?
O5 O5X 0.98(2) . ?
O5 H5X 0.97(12) . ?
O6 H6 0.82(2) . ?
O5X H5X 0.84(2) . ?
C6 C11 1.508(6) . ?
C7 C10 1.516(7) . ?
C7 C8 1.530(6) . ?
C7 C9 1.541(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.523(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.402(5) . ?
C12 C13 1.408(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.398(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 C18 1.543(5) . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.521(5) . ?
C18 C19 1.515(10) . ?
C18 C21 1.531(7) . ?
C18 C20 1.554(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.521(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.409(5) . ?
C23 C28 1.411(6) . ?
C24 C25 1.390(5) . ?
C25 C26 1.376(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(6) . ?
C26 C29X 1.55(2) . ?
C26 C29 1.585(8) . ?
C27 C28 1.393(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(5) . ?
C29 C31 1.519(10) . ?
C29 C32 1.533(9) . ?
C29 C30 1.554(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29X C31X 1.50(2) . ?
C29X C32X 1.544(16) . ?
C29X C30X 1.545(17) . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31X H31D 0.9800 . ?
C31X H31E 0.9800 . ?
C31X H31F 0.9800 . ?
C32X H32D 0.9800 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C33 C35 1.524(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.387(5) . ?
C34 C35 1.400(5) . ?
C35 C36 1.400(6) . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(6) . ?
C37 C40 1.544(6) . ?
C38 C39 1.394(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(5) . ?
C40 C43X 1.462(16) . ?
C40 C41 1.486(8) . ?
C40 C41X 1.521(15) . ?
C40 C42 1.555(9) . ?
C40 C43 1.566(8) . ?
C40 C42X 1.638(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N1 C45 1.132(5) . ?
C45 C46 1.464(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N2 C47 1.134(7) . ?
C47 C48 1.458(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H48A 0.980(19) 7_575 ?
C48 H48B 0.98(5) 7_575 ?
C48 H48C 0.98(6) 7_575 ?
N3 C49 1.172(8) . ?
C49 C50 1.433(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N4 C51 1.236(11) 7_575 ?
N4 C51 1.236(11) . ?
C51 C52 1.513(13) . ?
C51 C51 1.69(3) 7_575 ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N5 C53 1.199(13) . ?
C53 C54 1.497(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N5X C53X 1.190(14) . ?
C53X C54X 1.505(14) . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?

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
O1 Zn1 O1 120.92(14) 7_575 . ?
O1 Zn1 N2 104.61(9) 7_575 . ?
O1 Zn1 N2 104.61(9) . . ?
O1 Zn1 Br1 110.54(8) 7_575 . ?
O1 Zn1 Br1 110.54(8) . . ?
N2 Zn1 Br1 103.88(13) . . ?
O1 Zn1 Cl1X 110.54(8) 7_575 . ?
O1 Zn1 Cl1X 110.54(8) . . ?
N2 Zn1 Cl1X 103.88(13) . . ?
Zn2X Zn2 O5 81.3(2) . . ?
Zn2X Zn2 O2 76.60(16) . . ?
O5 Zn2 O2 101.40(18) . . ?
Zn2X Zn2 N3 175.1(2) . . ?
O5 Zn2 N3 95.3(2) . . ?
O2 Zn2 N3 107.66(18) . . ?
Zn2X Zn2 O5X 103.8(5) . . ?
O5 Zn2 O5X 26.7(5) . . ?
O2 Zn2 O5X 120.4(6) . . ?
N3 Zn2 O5X 72.1(5) . . ?
Zn2X Zn2 Br2 75.34(14) . . ?
O5 Zn2 Br2 127.48(17) . . ?
O2 Zn2 Br2 117.39(8) . . ?
N3 Zn2 Br2 104.24(17) . . ?
O5X Zn2 Br2 120.1(5) . . ?
Zn2X Zn2 Cl2X 75.34(14) . . ?
O5 Zn2 Cl2X 127.48(17) . . ?
O2 Zn2 Cl2X 117.39(8) . . ?
N3 Zn2 Cl2X 104.24(17) . . ?
O5X Zn2 Cl2X 120.1(5) . . ?
Zn2X Br2 Zn2 25.47(7) . . ?
Zn2X Cl2X Zn2 25.47(7) . . ?
O6 Mg1 O4 90.80(12) . . ?
O6 Mg1 O3 82.98(13) . . ?
O4 Mg1 O3 86.70(11) . . ?
O6 Mg1 O1 93.70(13) . . ?
O4 Mg1 O1 89.60(11) . . ?
O3 Mg1 O1 174.99(11) . . ?
O6 Mg1 O2 91.32(13) . . ?
O4 Mg1 O2 177.57(11) . . ?
O3 Mg1 O2 92.38(11) . . ?
O1 Mg1 O2 91.45(11) . . ?
O6 Mg1 N1 173.04(14) . . ?
O4 Mg1 N1 86.62(11) . . ?
O3 Mg1 N1 90.41(11) . . ?
O1 Mg1 N1 92.75(11) . . ?
O2 Mg1 N1 91.14(11) . . ?
O6 Mg1 Mg2 43.43(11) . . ?
O4 Mg1 Mg2 86.10(9) . . ?
O3 Mg1 Mg2 39.64(7) . . ?
O1 Mg1 Mg2 136.72(8) . . ?
O2 Mg1 Mg2 94.63(9) . . ?
N1 Mg1 Mg2 129.83(9) . . ?
O6 Mg1 H6 19.5(4) . . ?
O4 Mg1 H6 109.5(5) . . ?
O3 Mg1 H6 89.6(15) . . ?
O1 Mg1 H6 88.5(15) . . ?
O2 Mg1 H6 72.7(5) . . ?
N1 Mg1 H6 163.8(5) . . ?
Mg2 Mg1 H6 53.3(13) . . ?
N5 Mg2 O3 108.90(10) . 7_575 ?
N5 Mg2 O3 108.90(10) . . ?
O3 Mg2 O3 142.08(19) 7_575 . ?
N5 Mg2 O6 111.7(4) . . ?
O3 Mg2 O6 81.76(9) 7_575 . ?
O3 Mg2 O6 81.76(9) . . ?
N5 Mg2 N4 86.1(6) . . ?
O3 Mg2 N4 92.71(15) 7_575 . ?
O3 Mg2 N4 92.72(16) . . ?
O6 Mg2 N4 162.2(4) . . ?
O3 Mg2 N5X 106.06(15) 7_575 . ?
O3 Mg2 N5X 106.06(14) . . ?
O6 Mg2 N5X 84.6(6) . . ?
N4 Mg2 N5X 113.3(7) . . ?
N5 Mg2 Mg1 119.4(3) . . ?
O3 Mg2 Mg1 113.69(11) 7_575 . ?
O3 Mg2 Mg1 41.28(8) . . ?
O6 Mg2 Mg1 40.57(5) . . ?
N4 Mg2 Mg1 130.9(2) . . ?
N5X Mg2 Mg1 98.8(4) . . ?
N5 Mg2 Mg1 119.4(3) . 7_575 ?
O3 Mg2 Mg1 41.28(8) 7_575 7_575 ?
O3 Mg2 Mg1 113.69(11) . 7_575 ?
O6 Mg2 Mg1 40.57(5) . 7_575 ?
N4 Mg2 Mg1 130.9(2) . 7_575 ?
Mg1 Mg2 Mg1 75.14(6) . 7_575 ?
Zn2 Zn2X O2 74.06(16) . . ?
Zn2 Zn2X O5 69.51(18) . . ?
O2 Zn2X O5 96.99(19) . . ?
Zn2 Zn2X N5X 158.6(4) . . ?
O2 Zn2X N5X 116.6(4) . . ?
O5 Zn2X N5X 90.2(4) . . ?
Zn2 Zn2X Br2 79.20(15) . . ?
O2 Zn2X Br2 117.98(13) . . ?
O5 Zn2X Br2 123.8(2) . . ?
Zn2 Zn2X Cl2X 79.20(15) . . ?
O2 Zn2X Cl2X 117.98(13) . . ?
O5 Zn2X Cl2X 123.8(2) . . ?
N5X Zn2X Cl2X 108.5(4) . . ?
Zn2 Zn2X Zn2X 109.75(13) . 7_575 ?
O2 Zn2X Zn2X 124.23(10) . 7_575 ?
O5 Zn2X Zn2X 43.65(13) . 7_575 ?
Br2 Zn2X Zn2X 117.28(6) . 7_575 ?
C1 O1 Zn1 122.6(2) . . ?
C1 O1 Mg1 114.50(19) . . ?
Zn1 O1 Mg1 122.02(12) . . ?
C12 O2 Zn2 108.7(2) . . ?
C12 O2 Zn2X 120.1(2) . . ?
Zn2 O2 Zn2X 29.34(9) . . ?
C12 O2 Mg1 115.7(2) . . ?
Zn2 O2 Mg1 135.60(13) . . ?
Zn2X O2 Mg1 117.46(15) . . ?
C23 O3 Mg2 141.3(2) . . ?
C23 O3 Mg1 119.5(2) . . ?
Mg2 O3 Mg1 99.09(12) . . ?
C34 O4 Mg1 127.01(19) . . ?
C34 O4 H4 119(3) . . ?
Mg1 O4 H4 114(3) . . ?
O1 C1 C2 120.4(3) . . ?
O1 C1 C6 119.6(3) . . ?
C2 C1 C6 119.7(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 C44 122.5(3) . . ?
C3 C2 C44 117.8(3) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C7 122.6(4) . . ?
C5 C4 C7 120.1(4) . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
O5X O5 Zn2 90.9(5) . 7_575 ?
O5X O5 Zn2 90.9(5) . . ?
Zn2 O5 Zn2 139.9(3) 7_575 . ?
O5X O5 Zn2X 115.1(8) . . ?
Zn2 O5 Zn2X 119.1(3) 7_575 . ?
Zn2 O5 Zn2X 29.18(9) . . ?
O5X O5 Zn2X 115.1(8) . 7_575 ?
Zn2 O5 Zn2X 29.18(9) 7_575 7_575 ?
Zn2 O5 Zn2X 119.1(3) . 7_575 ?
Zn2X O5 Zn2X 92.7(3) . 7_575 ?
O5X O5 H5X 51(4) . . ?
Zn2 O5 H5X 106.1(8) 7_575 . ?
Zn2 O5 H5X 106.1(8) . . ?
Zn2X O5 H5X 133.65(13) . . ?
Zn2X O5 H5X 133.65(14) 7_575 . ?
Mg1 O6 Mg1 137.6(2) . 7_575 ?
Mg1 O6 Mg2 96.00(11) . . ?
Mg1 O6 Mg2 96.00(11) 7_575 . ?
Mg1 O6 H6 107.0(10) . . ?
Mg1 O6 H6 107.0(10) 7_575 . ?
Mg2 O6 H6 109(4) . . ?
O5 O5X Zn2 62.3(6) . . ?
O5 O5X Zn2 62.3(6) . 7_575 ?
Zn2 O5X Zn2 112.7(9) . 7_575 ?
O5 O5X H5X 64(10) . . ?
Zn2 O5X H5X 94(5) . . ?
Zn2 O5X H5X 94(5) 7_575 . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C11 118.9(3) . . ?
C1 C6 C11 122.6(3) . . ?
C10 C7 C8 109.5(4) . . ?
C10 C7 C9 108.2(4) . . ?
C8 C7 C9 109.0(4) . . ?
C10 C7 C4 112.3(4) . . ?
C8 C7 C4 108.3(3) . . ?
C9 C7 C4 109.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 111.9(3) . . ?
C6 C11 H11A 109.2 . . ?
C13 C11 H11A 109.2 . . ?
C6 C11 H11B 109.2 . . ?
C13 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C17 120.2(3) . . ?
O2 C12 C13 119.1(3) . . ?
C17 C12 C13 120.7(3) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C11 121.7(4) . . ?
C12 C13 C11 120.0(3) . . ?
C13 C14 C15 122.6(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 117.4(4) . . ?
C16 C15 C18 122.3(4) . . ?
C14 C15 C18 120.3(4) . . ?
C15 C16 C17 122.7(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C12 118.4(4) . . ?
C16 C17 C22 119.8(3) . . ?
C12 C17 C22 121.7(3) . . ?
C19 C18 C21 110.4(5) . . ?
C19 C18 C15 109.9(4) . . ?
C21 C18 C15 111.6(4) . . ?
C19 C18 C20 110.3(5) . . ?
C21 C18 C20 106.0(5) . . ?
C15 C18 C20 108.5(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 111.9(3) . . ?
C17 C22 H22A 109.2 . . ?
C24 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C24 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C24 119.6(3) . . ?
O3 C23 C28 121.0(3) . . ?
C24 C23 C28 119.3(3) . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C22 119.9(4) . . ?
C23 C24 C22 121.3(3) . . ?
C26 C25 C24 123.0(4) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 117.5(4) . . ?
C25 C26 C29X 114.1(10) . . ?
C27 C26 C29X 126.4(9) . . ?
C25 C26 C29 123.2(4) . . ?
C27 C26 C29 118.6(5) . . ?
C26 C27 C28 122.7(4) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C23 118.7(4) . . ?
C27 C28 C33 119.3(4) . . ?
C23 C28 C33 122.0(3) . . ?
C31 C29 C32 111.0(8) . . ?
C31 C29 C30 107.5(6) . . ?
C32 C29 C30 108.0(8) . . ?
C31 C29 C26 109.6(6) . . ?
C32 C29 C26 108.8(8) . . ?
C30 C29 C26 111.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31X C29X C32X 111(2) . . ?
C31X C29X C30X 109.1(18) . . ?
C32X C29X C30X 108(2) . . ?
C31X C29X C26 118.8(17) . . ?
C32X C29X C26 109(3) . . ?
C30X C29X C26 100.6(15) . . ?
C29X C30X H30D 109.5 . . ?
C29X C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C29X C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
C29X C31X H31D 109.5 . . ?
C29X C31X H31E 109.5 . . ?
H31D C31X H31E 109.5 . . ?
C29X C31X H31F 109.5 . . ?
H31D C31X H31F 109.5 . . ?
H31E C31X H31F 109.5 . . ?
C29X C32X H32D 109.5 . . ?
C29X C32X H32E 109.5 . . ?
H32D C32X H32E 109.5 . . ?
C29X C32X H32F 109.5 . . ?
H32D C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C28 C33 C35 113.9(3) . . ?
C28 C33 H33A 108.8 . . ?
C35 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C35 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C39 119.4(3) . . ?
O4 C34 C35 119.4(3) . . ?
C39 C34 C35 121.1(3) . . ?
C36 C35 C34 117.9(4) . . ?
C36 C35 C33 121.4(3) . . ?
C34 C35 C33 120.7(3) . . ?
C37 C36 C35 122.6(4) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 117.4(4) . . ?
C36 C37 C40 123.4(4) . . ?
C38 C37 C40 119.1(4) . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C34 C39 C38 119.2(3) . . ?
C34 C39 C44 120.3(3) . . ?
C38 C39 C44 120.4(3) . . ?
C43X C40 C41X 123.0(19) . . ?
C43X C40 C37 119.0(14) . . ?
C41 C40 C37 113.1(5) . . ?
C41X C40 C37 107.6(13) . . ?
C41 C40 C42 111.5(6) . . ?
C37 C40 C42 110.6(4) . . ?
C41 C40 C43 108.5(7) . . ?
C37 C40 C43 108.8(4) . . ?
C42 C40 C43 103.9(5) . . ?
C43X C40 C42X 104.3(16) . . ?
C41X C40 C42X 98.9(15) . . ?
C37 C40 C42X 98.5(12) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C2 111.8(3) . . ?
C39 C44 H44A 109.3 . . ?
C2 C44 H44A 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C2 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C45 N1 Mg1 171.3(3) . . ?
N1 C45 C46 176.2(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 N2 Zn1 178.7(5) . . ?
N2 C47 C48 179.9(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5(4) . 7_575 ?
H48A C48 H48A 137.9 . 7_575 ?
H48B C48 H48A 71.2 . 7_575 ?
H48C C48 H48A 41.1 . 7_575 ?
C47 C48 H48B 109.5(10) . 7_575 ?
H48A C48 H48B 71.2 . 7_575 ?
H48B C48 H48B 41.1 . 7_575 ?
H48C C48 H48B 137.9 . 7_575 ?
H48A C48 H48B 109.5 7_575 7_575 ?
C47 C48 H48C 109.5(14) . 7_575 ?
H48A C48 H48C 41.1 . 7_575 ?
H48B C48 H48C 137.9 . 7_575 ?
H48C C48 H48C 71.2 . 7_575 ?
H48A C48 H48C 109.5 7_575 7_575 ?
H48B C48 H48C 109.5 7_575 7_575 ?
C49 N3 Zn2 161.2(6) . . ?
N3 C49 C50 176.5(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 N4 C51 86.1(17) 7_575 . ?
C51 N4 Mg2 136.8(9) 7_575 . ?
C51 N4 Mg2 136.8(9) . . ?
N4 C51 C52 176(3) . . ?
N4 C51 C51 47.0(8) . 7_575 ?
C52 C51 C51 130.4(12) . 7_575 ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 N5 Mg2 166.3(17) . . ?
N5 C53 C54 163(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53X N5X Mg2 124(2) . . ?
C53X N5X Zn2X 113.9(13) . . ?
Mg2 N5X Zn2X 107.3(5) . . ?
Mg2 N5X Zn2X 107.3(5) . 7_575 ?
Zn2X N5X Zn2X 82.2(8) . 7_575 ?
N5X C53X C54X 166(3) . . ?
C53X C54X H54D 109.5 . . ?
C53X C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C53X C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 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
O5 Zn2 Zn2X O2 104.00(19) . . . . ?
O5X Zn2 Zn2X O2 118.5(6) . . . . ?
Br2 Zn2 Zn2X O2 -123.45(9) . . . . ?
Cl2X Zn2 Zn2X O2 -123.45(9) . . . . ?
O2 Zn2 Zn2X O5 -104.00(19) . . . . ?
O5X Zn2 Zn2X O5 14.5(6) . . . . ?
Br2 Zn2 Zn2X O5 132.55(18) . . . . ?
Cl2X Zn2 Zn2X O5 132.55(18) . . . . ?
O5 Zn2 Zn2X N5X -19.2(11) . . . . ?
O2 Zn2 Zn2X N5X -123.2(11) . . . . ?
O5X Zn2 Zn2X N5X -4.6(13) . . . . ?
Cl2X Zn2 Zn2X N5X 113.4(11) . . . . ?
O5 Zn2 Zn2X Br2 -132.55(18) . . . . ?
O2 Zn2 Zn2X Br2 123.45(9) . . . . ?
O5X Zn2 Zn2X Br2 -118.0(6) . . . . ?
O5 Zn2 Zn2X Cl2X -132.55(18) . . . . ?
O2 Zn2 Zn2X Cl2X 123.45(9) . . . . ?
O5X Zn2 Zn2X Cl2X -118.0(6) . . . . ?
O5 Zn2 Zn2X Zn2X -17.26(17) . . . 7_575 ?
O2 Zn2 Zn2X Zn2X -121.26(10) . . . 7_575 ?
O5X Zn2 Zn2X Zn2X -2.7(6) . . . 7_575 ?
Br2 Zn2 Zn2X Zn2X 115.29(7) . . . 7_575 ?
Cl2X Zn2 Zn2X Zn2X 115.29(7) . . . 7_575 ?
Zn1 O1 C1 C2 -80.3(4) . . . . ?
Mg1 O1 C1 C2 89.1(3) . . . . ?
Zn1 O1 C1 C6 105.3(3) . . . . ?
Mg1 O1 C1 C6 -85.4(3) . . . . ?
O1 C1 C2 C3 -176.9(3) . . . . ?
C6 C1 C2 C3 -2.5(5) . . . . ?
O1 C1 C2 C44 -2.8(5) . . . . ?
C6 C1 C2 C44 171.6(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C44 C2 C3 C4 -173.4(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C7 -178.7(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C7 C4 C5 C6 179.1(3) . . . . ?
Zn2 O5 O5X Zn2 140.0(3) 7_575 . . . ?
Zn2X O5 O5X Zn2 17.0(5) . . . . ?
Zn2X O5 O5X Zn2 123.0(7) 7_575 . . . ?
Zn2 O5 O5X Zn2 -140.0(3) . . . 7_575 ?
Zn2X O5 O5X Zn2 -123.0(7) . . . 7_575 ?
Zn2X O5 O5X Zn2 -16.9(5) 7_575 . . 7_575 ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C4 C5 C6 C11 173.5(3) . . . . ?
O1 C1 C6 C5 177.3(3) . . . . ?
C2 C1 C6 C5 2.8(5) . . . . ?
O1 C1 C6 C11 2.3(5) . . . . ?
C2 C1 C6 C11 -172.2(3) . . . . ?
C3 C4 C7 C10 -10.9(6) . . . . ?
C5 C4 C7 C10 170.2(4) . . . . ?
C3 C4 C7 C8 110.1(5) . . . . ?
C5 C4 C7 C8 -68.8(5) . . . . ?
C3 C4 C7 C9 -131.1(4) . . . . ?
C5 C4 C7 C9 50.0(5) . . . . ?
C5 C6 C11 C13 -78.8(4) . . . . ?
C1 C6 C11 C13 96.2(4) . . . . ?
Zn2 O2 C12 C17 92.1(4) . . . . ?
Zn2X O2 C12 C17 62.2(4) . . . . ?
Mg1 O2 C12 C17 -88.2(4) . . . . ?
Zn2 O2 C12 C13 -90.5(4) . . . . ?
Zn2X O2 C12 C13 -120.4(3) . . . . ?
Mg1 O2 C12 C13 89.2(4) . . . . ?
O2 C12 C13 C14 179.2(4) . . . . ?
C17 C12 C13 C14 -3.5(6) . . . . ?
O2 C12 C13 C11 -4.9(5) . . . . ?
C17 C12 C13 C11 172.5(3) . . . . ?
C6 C11 C13 C14 82.7(4) . . . . ?
C6 C11 C13 C12 -93.2(4) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C11 C13 C14 C15 -175.2(4) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C13 C14 C15 C18 179.9(5) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C18 C15 C16 C17 -179.5(5) . . . . ?
C15 C16 C17 C12 -1.5(6) . . . . ?
C15 C16 C17 C22 174.6(4) . . . . ?
O2 C12 C17 C16 -178.8(4) . . . . ?
C13 C12 C17 C16 3.8(6) . . . . ?
O2 C12 C17 C22 5.2(6) . . . . ?
C13 C12 C17 C22 -172.2(4) . . . . ?
C16 C15 C18 C19 117.3(5) . . . . ?
C14 C15 C18 C19 -61.0(6) . . . . ?
C16 C15 C18 C21 -5.6(8) . . . . ?
C14 C15 C18 C21 176.1(5) . . . . ?
C16 C15 C18 C20 -122.0(6) . . . . ?
C14 C15 C18 C20 59.7(7) . . . . ?
C16 C17 C22 C24 -81.4(5) . . . . ?
C12 C17 C22 C24 94.5(4) . . . . ?
Mg2 O3 C23 C24 -99.5(4) . . . . ?
Mg1 O3 C23 C24 86.8(4) . . . . ?
Mg2 O3 C23 C28 84.6(5) . . . . ?
Mg1 O3 C23 C28 -89.1(4) . . . . ?
O3 C23 C24 C25 179.9(3) . . . . ?
C28 C23 C24 C25 -4.2(5) . . . . ?
O3 C23 C24 C22 -4.2(5) . . . . ?
C28 C23 C24 C22 171.7(3) . . . . ?
C17 C22 C24 C25 83.3(4) . . . . ?
C17 C22 C24 C23 -92.5(4) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C22 C24 C25 C26 -174.5(4) . . . . ?
C24 C25 C26 C27 1.9(7) . . . . ?
C24 C25 C26 C29X -163.1(9) . . . . ?
C24 C25 C26 C29 172.7(5) . . . . ?
C25 C26 C27 C28 -2.6(7) . . . . ?
C29X C26 C27 C28 160.3(11) . . . . ?
C29 C26 C27 C28 -173.8(5) . . . . ?
C26 C27 C28 C23 -0.1(7) . . . . ?
C26 C27 C28 C33 177.6(4) . . . . ?
O3 C23 C28 C27 179.4(3) . . . . ?
C24 C23 C28 C27 3.5(5) . . . . ?
O3 C23 C28 C33 1.7(5) . . . . ?
C24 C23 C28 C33 -174.2(3) . . . . ?
C25 C26 C29 C31 19.5(9) . . . . ?
C27 C26 C29 C31 -169.8(6) . . . . ?
C25 C26 C29 C32 141.0(8) . . . . ?
C27 C26 C29 C32 -48.3(10) . . . . ?
C25 C26 C29 C30 -99.7(7) . . . . ?
C27 C26 C29 C30 71.0(7) . . . . ?
C25 C26 C29X C31X 44.7(18) . . . . ?
C27 C26 C29X C31X -118.7(16) . . . . ?
C25 C26 C29X C32X 172.9(17) . . . . ?
C27 C26 C29X C32X 9(2) . . . . ?
C25 C26 C29X C30X -74.2(17) . . . . ?
C27 C26 C29X C30X 122.4(15) . . . . ?
C27 C28 C33 C35 -84.2(4) . . . . ?
C23 C28 C33 C35 93.5(4) . . . . ?
Mg1 O4 C34 C39 -87.4(4) . . . . ?
Mg1 O4 C34 C35 89.3(3) . . . . ?
O4 C34 C35 C36 -178.8(3) . . . . ?
C39 C34 C35 C36 -2.1(5) . . . . ?
O4 C34 C35 C33 -0.8(5) . . . . ?
C39 C34 C35 C33 175.9(3) . . . . ?
C28 C33 C35 C36 89.0(4) . . . . ?
C28 C33 C35 C34 -88.8(4) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C33 C35 C36 C37 -177.3(4) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C35 C36 C37 C40 -177.3(4) . . . . ?
C36 C37 C38 C39 -1.0(6) . . . . ?
C40 C37 C38 C39 177.3(4) . . . . ?
O4 C34 C39 C38 178.7(3) . . . . ?
C35 C34 C39 C38 2.0(5) . . . . ?
O4 C34 C39 C44 2.1(5) . . . . ?
C35 C34 C39 C44 -174.6(3) . . . . ?
C37 C38 C39 C34 -0.4(6) . . . . ?
C37 C38 C39 C44 176.2(4) . . . . ?
C36 C37 C40 C43X 175.8(18) . . . . ?
C38 C37 C40 C43X -2.4(18) . . . . ?
C36 C37 C40 C41 -7.8(9) . . . . ?
C38 C37 C40 C41 174.0(7) . . . . ?
C36 C37 C40 C41X 29.7(18) . . . . ?
C38 C37 C40 C41X -148.4(17) . . . . ?
C36 C37 C40 C42 -133.7(5) . . . . ?
C38 C37 C40 C42 48.1(6) . . . . ?
C36 C37 C40 C43 112.8(5) . . . . ?
C38 C37 C40 C43 -65.4(6) . . . . ?
C36 C37 C40 C42X -72.5(14) . . . . ?
C38 C37 C40 C42X 109.3(14) . . . . ?
C34 C39 C44 C2 89.0(4) . . . . ?
C38 C39 C44 C2 -87.6(4) . . . . ?
C1 C2 C44 C39 -97.2(4) . . . . ?
C3 C2 C44 C39 77.0(4) . . . . ?
Mg2 N4 C51 C51 174(3) . . . 7_575 ?
Mg2 N5 C53 C54 0.000(19) . . . . ?
Mg2 N5X C53X C54X 180.000(11) . . . . ?
Zn2X N5X C53X C54X 46.0(9) . . . . ?
Zn2X N5X C53X C54X -46.0(9) 7_575 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5X Br1 0.97(12) 2.57(10) 3.487(6) 159(6) . yes
O5X H5X Br1 0.84(2) 2.57(10) 3.23(2) 136(12) . yes
C48 H48A Br2 0.98 3.11 3.806(6) 129.6 1_554 yes
C48 H48C Br2 0.98 2.84 3.806(6) 168.3 7_574 yes

_refine_diff_density_max         2.067
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.092




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_cr658
_database_code_depnum_ccdc_archive 'CCDC 2298250'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C190 H244 Mg5 N2 O20 Zn2, 5(C2 H3 N)'
_chemical_formula_sum            'C200 H259 Mg5 N7 O20 Zn2'
_chemical_formula_weight         3333.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.1750(19)
_cell_length_b                   23.5379(14)
_cell_length_c                   25.6364(16)
_cell_angle_alpha                89.281(5)
_cell_angle_beta                 73.491(7)
_cell_angle_gamma                87.287(7)
_cell_volume                     9925.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7826
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      68.87

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             3576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.928
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            95866
_diffrn_reflns_av_unetI/netI     0.1591
_diffrn_reflns_av_R_equivalents  0.1816
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         57.500
_diffrn_reflns_theta_full        57.500
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             26084
_reflns_number_gt                12203
_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. 
  
 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. 
;

_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3625P)²+256.5300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26084
_refine_ls_number_parameters     2328
_refine_ls_number_restraints     1662
_refine_ls_R_factor_all          0.3375
_refine_ls_R_factor_gt           0.2453
_refine_ls_wR_factor_ref         0.6853
_refine_ls_wR_factor_gt          0.5894
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.037
_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
Zn1 Zn 0.3178(3) 0.62979(14) 0.20481(13) 0.0985(14) Uani 1 1 d . . . . .
Zn2 Zn 0.2884(3) 0.87654(15) 0.34886(13) 0.1063(15) Uani 1 1 d . . . . .
Mg1 Mg 0.2587(5) 0.7541(3) 0.1634(2) 0.070(2) Uani 1 1 d . U . . .
Mg2 Mg 0.3332(5) 0.8437(3) 0.2128(3) 0.073(2) Uani 1 1 d . . . . .
Mg3 Mg 0.2480(5) 0.7477(3) 0.4102(3) 0.070(2) Uani 1 1 d . . . . .
Mg4 Mg 0.3339(5) 0.6503(3) 0.3363(3) 0.073(2) Uani 1 1 d . . . . .
Mg5 Mg 0.2522(5) 0.7475(3) 0.2875(3) 0.074(2) Uani 1 1 d . . . . .
O17 O 0.2650(11) 0.8349(6) 0.2893(5) 0.081(5) Uani 1 1 d D . . . .
H17 H 0.214(4) 0.838(13) 0.294(12) 0.098 Uiso 1 1 d D U . . .
O18 O 0.3379(9) 0.7565(4) 0.2090(4) 0.063(4) Uani 1 1 d . . . . .
H18 H 0.390979 0.734069 0.198611 0.076 Uiso 1 1 calc R U . . .
O19 O 0.3307(11) 0.7378(6) 0.3376(5) 0.077(5) Uani 1 1 d D . . . .
H19 H 0.382(4) 0.736(12) 0.334(11) 0.092 Uiso 1 1 d D U . . .
O20 O 0.2713(11) 0.6596(7) 0.2797(6) 0.078(4) Uani 1 1 d D . . . .
H20 H 0.221(4) 0.664(12) 0.282(11) 0.094 Uiso 1 1 d D U . . .
O1 O 0.3481(12) 0.7554(6) 0.0858(5) 0.074(5) Uani 1 1 d . . . . .
O2 O 0.2660(10) 0.8395(6) 0.1630(5) 0.076(4) Uani 1 1 d . . . . .
O3 O 0.1781(14) 0.7590(5) 0.2390(5) 0.084(6) Uani 1 1 d . . . . .
O4 O 0.2618(9) 0.6675(6) 0.1588(5) 0.067(4) Uani 1 1 d . . . . .
C1 C 0.3177(16) 0.7600(10) 0.0401(8) 0.078(7) Uani 1 1 d . . . . .
C2 C 0.2919(16) 0.7114(11) 0.0199(7) 0.081(7) Uani 1 1 d . . . . .
C3 C 0.263(2) 0.7200(10) -0.0269(10) 0.103(9) Uani 1 1 d . . . . .
H3 H 0.253242 0.687600 -0.045281 0.123 Uiso 1 1 calc R U . . .
C4 C 0.2494(18) 0.7758(14) -0.0476(10) 0.101(9) Uani 1 1 d . . . . .
C5 C 0.2735(18) 0.8206(10) -0.0228(9) 0.088(8) Uani 1 1 d . . . . .
H5A H 0.271031 0.857463 -0.037962 0.106 Uiso 1 1 calc R U . . .
C6 C 0.3016(15) 0.8150(10) 0.0236(8) 0.075(7) Uani 1 1 d . . . . .
C7 C 0.2256(19) 0.7803(10) -0.0996(10) 0.113(8) Uani 1 1 d D U . . .
C8 C 0.287(3) 0.749(2) -0.1420(17) 0.126(12) Uani 0.53(3) 1 d D U P A 1
H8A H 0.297550 0.711241 -0.128782 0.189 Uiso 0.53(3) 1 calc R U P A 1
H8B H 0.268475 0.746157 -0.174395 0.189 Uiso 0.53(3) 1 calc R U P A 1
H8C H 0.337934 0.769876 -0.151239 0.189 Uiso 0.53(3) 1 calc R U P A 1
C9 C 0.140(3) 0.743(2) -0.091(2) 0.109(12) Uani 0.53(3) 1 d D U P A 1
H9A H 0.150677 0.703632 -0.081066 0.163 Uiso 0.53(3) 1 calc R U P A 1
H9B H 0.095793 0.760494 -0.061434 0.163 Uiso 0.53(3) 1 calc R U P A 1
H9C H 0.123975 0.743626 -0.124526 0.163 Uiso 0.53(3) 1 calc R U P A 1
C10 C 0.205(4) 0.8377(17) -0.1136(19) 0.113(11) Uani 0.53(3) 1 d D U P A 1
H10A H 0.162849 0.854904 -0.082814 0.169 Uiso 0.53(3) 1 calc R U P A 1
H10B H 0.253026 0.860318 -0.122195 0.169 Uiso 0.53(3) 1 calc R U P A 1
H10C H 0.183567 0.836600 -0.145350 0.169 Uiso 0.53(3) 1 calc R U P A 1
C8X C 0.192(4) 0.7303(18) -0.1147(19) 0.104(11) Uani 0.47(3) 1 d D U P A 2
H8D H 0.150903 0.715844 -0.082809 0.156 Uiso 0.47(3) 1 calc R U P A 2
H8E H 0.165703 0.740009 -0.143306 0.156 Uiso 0.47(3) 1 calc R U P A 2
H8F H 0.234893 0.700958 -0.128068 0.156 Uiso 0.47(3) 1 calc R U P A 2
C9X C 0.146(3) 0.831(2) -0.085(2) 0.111(12) Uani 0.47(3) 1 d D U P A 2
H9D H 0.164457 0.866321 -0.074101 0.167 Uiso 0.47(3) 1 calc R U P A 2
H9E H 0.126912 0.837226 -0.117045 0.167 Uiso 0.47(3) 1 calc R U P A 2
H9F H 0.101455 0.817032 -0.054887 0.167 Uiso 0.47(3) 1 calc R U P A 2
C10X C 0.287(3) 0.808(3) -0.1417(18) 0.122(12) Uani 0.47(3) 1 d D U P A 2
H10D H 0.305226 0.840928 -0.126474 0.183 Uiso 0.47(3) 1 calc R U P A 2
H10E H 0.333480 0.780846 -0.155985 0.183 Uiso 0.47(3) 1 calc R U P A 2
H10F H 0.264290 0.819897 -0.171223 0.183 Uiso 0.47(3) 1 calc R U P A 2
C11 C 0.3176(19) 0.8718(9) 0.0504(9) 0.093(9) Uani 1 1 d . . . . .
H11A H 0.359641 0.864066 0.069480 0.111 Uiso 1 1 calc R U . . .
H11B H 0.338218 0.900206 0.021584 0.111 Uiso 1 1 calc R U . . .
C12 C 0.2162(17) 0.8788(9) 0.1446(8) 0.074(7) Uani 1 1 d . . . . .
C13 C 0.2430(15) 0.8947(9) 0.0890(10) 0.074(6) Uani 1 1 d . . . . .
C14 C 0.1939(19) 0.9366(10) 0.0737(9) 0.089(8) Uani 1 1 d . . . . .
H14A H 0.210915 0.950486 0.037466 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1247(19) 0.9585(13) 0.1065(12) 0.101(7) Uani 1 1 d . U . . .
C16 C 0.0944(19) 0.9391(10) 0.1615(10) 0.093(8) Uani 1 1 d . . . . .
H16 H 0.045169 0.954223 0.185475 0.112 Uiso 1 1 calc R U . . .
C17 C 0.1415(14) 0.8972(9) 0.1772(9) 0.066(6) Uani 1 1 d . . . . .
C18 C 0.0727(16) 1.0088(13) 0.0911(10) 0.108(6) Uani 1 1 d D U . . .
C19 C 0.129(3) 1.0549(18) 0.062(2) 0.110(10) Uani 0.58(3) 1 d D U P B 1
H19A H 0.177770 1.037137 0.037328 0.165 Uiso 0.58(3) 1 calc R U P B 1
H19B H 0.100627 1.079721 0.042041 0.165 Uiso 0.58(3) 1 calc R U P B 1
H19C H 0.144300 1.077368 0.089527 0.165 Uiso 0.58(3) 1 calc R U P B 1
C20 C 0.047(3) 0.978(2) 0.0421(18) 0.117(9) Uani 0.58(3) 1 d D U P B 1
H20A H 0.095494 0.962861 0.014894 0.175 Uiso 0.58(3) 1 calc R U P B 1
H20B H 0.011579 0.946281 0.057231 0.175 Uiso 0.58(3) 1 calc R U P B 1
H20C H 0.017073 1.005332 0.025045 0.175 Uiso 0.58(3) 1 calc R U P B 1
C21 C -0.006(3) 1.030(2) 0.1313(16) 0.109(10) Uani 0.58(3) 1 d D U P B 1
H21A H -0.037964 0.998131 0.147736 0.164 Uiso 0.58(3) 1 calc R U P B 1
H21B H 0.006772 1.052439 0.159911 0.164 Uiso 0.58(3) 1 calc R U P B 1
H21C H -0.036901 1.054791 0.112424 0.164 Uiso 0.58(3) 1 calc R U P B 1
C19X C 0.111(3) 1.026(3) 0.0323(16) 0.109(11) Uani 0.42(3) 1 d D U P B 2
H19D H 0.106544 0.994672 0.008203 0.163 Uiso 0.42(3) 1 calc R U P B 2
H19E H 0.083205 1.060139 0.023803 0.163 Uiso 0.42(3) 1 calc R U P B 2
H19F H 0.168729 1.032581 0.026964 0.163 Uiso 0.42(3) 1 calc R U P B 2
C20X C -0.023(3) 1.001(3) 0.100(2) 0.112(10) Uani 0.42(3) 1 d D U P B 2
H20D H -0.048380 0.989943 0.138180 0.168 Uiso 0.42(3) 1 calc R U P B 2
H20E H -0.048920 1.036579 0.092305 0.168 Uiso 0.42(3) 1 calc R U P B 2
H20F H -0.030383 0.970880 0.076022 0.168 Uiso 0.42(3) 1 calc R U P B 2
C21X C 0.078(4) 1.056(2) 0.131(2) 0.109(10) Uani 0.42(3) 1 d D U P B 2
H21D H 0.053142 1.043968 0.168195 0.163 Uiso 0.42(3) 1 calc R U P B 2
H21E H 0.135724 1.063344 0.126165 0.163 Uiso 0.42(3) 1 calc R U P B 2
H21F H 0.050200 1.090902 0.123004 0.163 Uiso 0.42(3) 1 calc R U P B 2
C22 C 0.1053(16) 0.8728(13) 0.2381(9) 0.091(8) Uani 1 1 d . . . . .
H22A H 0.150884 0.864592 0.254030 0.109 Uiso 1 1 calc R U . . .
H22B H 0.069084 0.902693 0.260715 0.109 Uiso 1 1 calc R U . . .
C23 C 0.0956(18) 0.7628(8) 0.2424(9) 0.070(7) Uani 1 1 d . . . . .
C24 C 0.0593(16) 0.8206(8) 0.2408(8) 0.064(6) Uani 1 1 d . . . . .
C25 C -0.0214(15) 0.8240(9) 0.2440(8) 0.066(6) Uani 1 1 d . . . . .
H25 H -0.047782 0.860455 0.244485 0.079 Uiso 1 1 calc R U . . .
C26 C -0.068(2) 0.7744(10) 0.2466(11) 0.092(9) Uani 1 1 d . . . . .
C27 C -0.0270(18) 0.7234(10) 0.2431(9) 0.077(7) Uani 1 1 d . . . . .
H27 H -0.056595 0.690292 0.242919 0.092 Uiso 1 1 calc R U . . .
C28 C 0.0553(19) 0.7157(8) 0.2397(7) 0.072(7) Uani 1 1 d . . . . .
C29 C -0.158(2) 0.7831(11) 0.2493(10) 0.092(8) Uani 1 1 d . . . . .
C30 C -0.168(2) 0.8180(15) 0.2013(11) 0.129(12) Uani 1 1 d . . . . .
H30A H -0.158721 0.858018 0.206760 0.194 Uiso 1 1 calc R U . . .
H30B H -0.222989 0.814612 0.198177 0.194 Uiso 1 1 calc R U . . .
H30C H -0.128286 0.803971 0.167808 0.194 Uiso 1 1 calc R U . . .
C31 C -0.1987(18) 0.8139(13) 0.3039(13) 0.111(9) Uani 1 1 d . . . . .
H31A H -0.191437 0.854847 0.299234 0.166 Uiso 1 1 calc R U . . .
H31B H -0.173865 0.799499 0.331736 0.166 Uiso 1 1 calc R U . . .
H31C H -0.256906 0.806747 0.315215 0.166 Uiso 1 1 calc R U . . .
C32 C -0.202(2) 0.7303(15) 0.2517(15) 0.137(14) Uani 1 1 d . . . . .
H32A H -0.260470 0.739950 0.259600 0.205 Uiso 1 1 calc R U . . .
H32B H -0.192413 0.705580 0.280448 0.205 Uiso 1 1 calc R U . . .
H32C H -0.182974 0.710571 0.216654 0.205 Uiso 1 1 calc R U . . .
C33 C 0.0951(17) 0.6554(11) 0.2331(8) 0.088(8) Uani 1 1 d . . . . .
H33A H 0.143228 0.653904 0.247214 0.105 Uiso 1 1 calc R U . . .
H33B H 0.056157 0.627886 0.253912 0.105 Uiso 1 1 calc R U . . .
C34 C 0.2004(19) 0.6467(8) 0.1388(10) 0.078(8) Uani 1 1 d . . . . .
C35 C 0.1204(18) 0.6403(10) 0.1734(10) 0.080(7) Uani 1 1 d . . . . .
C36 C 0.0649(19) 0.6222(11) 0.1479(9) 0.092(8) Uani 1 1 d . . . . .
H36 H 0.012018 0.615523 0.170728 0.110 Uiso 1 1 calc R U . . .
C37 C 0.079(2) 0.6117(11) 0.0861(12) 0.100(9) Uani 1 1 d . . . . .
C38 C 0.1586(19) 0.6216(10) 0.0593(9) 0.082(7) Uani 1 1 d . . . . .
H38 H 0.174566 0.614860 0.021220 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2186(19) 0.6404(9) 0.0808(12) 0.091(8) Uani 1 1 d . . . . .
C40 C 0.006(2) 0.5966(12) 0.0729(10) 0.087(8) Uani 1 1 d . . . . .
C41 C -0.0107(17) 0.5322(12) 0.0898(11) 0.098(9) Uani 1 1 d . . . . .
H41A H -0.030565 0.529448 0.129569 0.147 Uiso 1 1 calc R U . . .
H41B H 0.039906 0.509025 0.076718 0.147 Uiso 1 1 calc R U . . .
H41C H -0.051630 0.518359 0.073728 0.147 Uiso 1 1 calc R U . . .
C42 C -0.066(3) 0.6305(11) 0.0956(11) 0.123(14) Uani 1 1 d . . . . .
H42A H -0.082761 0.625606 0.135143 0.185 Uiso 1 1 calc R U . . .
H42B H -0.108873 0.618937 0.080453 0.185 Uiso 1 1 calc R U . . .
H42C H -0.054819 0.670533 0.086811 0.185 Uiso 1 1 calc R U . . .
C43 C 0.032(2) 0.6021(13) 0.0098(11) 0.114(10) Uani 1 1 d . . . . .
H43A H -0.013465 0.592127 -0.004186 0.172 Uiso 1 1 calc R U . . .
H43B H 0.078847 0.576373 -0.005766 0.172 Uiso 1 1 calc R U . . .
H43C H 0.045809 0.641382 -0.000379 0.172 Uiso 1 1 calc R U . . .
C44 C 0.2992(16) 0.6538(9) 0.0421(9) 0.084(8) Uani 1 1 d . . . . .
H44A H 0.341665 0.652319 0.061398 0.100 Uiso 1 1 calc R U . . .
H44B H 0.314725 0.625610 0.012214 0.100 Uiso 1 1 calc R U . . .
C45 C 0.435(2) 0.7337(11) 0.0695(9) 0.094(9) Uani 1 1 d . . . . .
H45A H 0.452238 0.726896 0.029731 0.113 Uiso 1 1 calc R U . . .
H45B H 0.438688 0.696637 0.087498 0.113 Uiso 1 1 calc R U . . .
C46 C 0.4942(16) 0.7721(9) 0.0828(9) 0.076(7) Uani 1 1 d . . . . .
H46A H 0.489172 0.809846 0.066339 0.091 Uiso 1 1 calc R U . . .
H46B H 0.479516 0.777170 0.122718 0.091 Uiso 1 1 calc R U . . .
C47 C 0.5807(18) 0.7502(10) 0.0631(11) 0.090(8) Uani 1 1 d . . . . .
H47A H 0.600190 0.753387 0.022975 0.109 Uiso 1 1 calc R U . . .
H47B H 0.584620 0.709513 0.072849 0.109 Uiso 1 1 calc R U . . .
C48 C 0.633(2) 0.7838(12) 0.0884(10) 0.099(9) Uani 1 1 d . . . . .
H48A H 0.617058 0.777617 0.128235 0.119 Uiso 1 1 calc R U . . .
H48B H 0.625325 0.824846 0.081515 0.119 Uiso 1 1 calc R U . . .
C49 C 0.721(3) 0.7647(12) 0.0640(13) 0.138(14) Uani 1 1 d . . . . .
H49A H 0.729298 0.725088 0.074207 0.207 Uiso 1 1 calc R U . . .
H49B H 0.755758 0.788904 0.077626 0.207 Uiso 1 1 calc R U . . .
H49C H 0.734959 0.767687 0.024253 0.207 Uiso 1 1 calc R U . . .
O5 O 0.3190(12) 0.9303(6) 0.2212(5) 0.087(5) Uani 1 1 d D . . . .
H5 H 0.316(7) 0.934(11) 0.2545(19) 0.104 Uiso 1 1 d D U . . .
O6 O 0.4424(12) 0.8518(7) 0.2262(7) 0.092(5) Uani 1 1 d D . . . .
H6 H 0.433(16) 0.844(4) 0.2596(14) 0.111 Uiso 1 1 d D U . . .
O7 O 0.4053(10) 0.8734(5) 0.3255(4) 0.070(4) Uani 1 1 d D U . . .
O8 O 0.2580(11) 0.9488(6) 0.3216(6) 0.090(5) Uani 1 1 d D . . . .
C50 C 0.3300(16) 0.9742(9) 0.1850(10) 0.080(7) Uani 1 1 d . . . . .
C51 C 0.3944(14) 0.9695(8) 0.1394(8) 0.064(6) Uani 1 1 d . . . . .
C52 C 0.4097(19) 1.0148(10) 0.0996(10) 0.092(8) Uani 1 1 d . . . . .
H52 H 0.450484 1.010312 0.065795 0.110 Uiso 1 1 calc R U . . .
C53 C 0.3630(16) 1.0646(9) 0.1123(10) 0.074(6) Uani 1 1 d . . . . .
C54 C 0.3008(18) 1.0702(10) 0.1617(9) 0.089(8) Uani 1 1 d . . . . .
H54 H 0.271462 1.105722 0.170590 0.106 Uiso 1 1 calc R U . . .
C55 C 0.282(2) 1.0256(9) 0.1974(9) 0.107(11) Uani 1 1 d . . . . .
C56 C 0.383(2) 1.1136(11) 0.0700(10) 0.103(10) Uani 1 1 d . . . . .
C57 C 0.4693(17) 1.1320(15) 0.0653(13) 0.116(11) Uani 1 1 d . . . . .
H57A H 0.508635 1.100842 0.049947 0.175 Uiso 1 1 calc R U . . .
H57B H 0.473328 1.141837 0.101406 0.175 Uiso 1 1 calc R U . . .
H57C H 0.480856 1.165313 0.041399 0.175 Uiso 1 1 calc R U . . .
C58 C 0.377(2) 1.0930(13) 0.0190(12) 0.129(12) Uani 1 1 d . . . . .
H58A H 0.412225 1.058662 0.008346 0.193 Uiso 1 1 calc R U . . .
H58B H 0.393576 1.122295 -0.008944 0.193 Uiso 1 1 calc R U . . .
H58C H 0.320448 1.083942 0.022730 0.193 Uiso 1 1 calc R U . . .
C59 C 0.324(3) 1.1662(11) 0.0887(12) 0.141(14) Uani 1 1 d . . . . .
H59A H 0.338358 1.196576 0.061592 0.211 Uiso 1 1 calc R U . . .
H59B H 0.328015 1.179753 0.123795 0.211 Uiso 1 1 calc R U . . .
H59C H 0.268196 1.155532 0.092474 0.211 Uiso 1 1 calc R U . . .
C60 C 0.4483(16) 0.9152(9) 0.1243(9) 0.079(7) Uani 1 1 d . . . . .
H60A H 0.414726 0.881768 0.135666 0.094 Uiso 1 1 calc R U . . .
H60B H 0.471687 0.913480 0.084254 0.094 Uiso 1 1 calc R U . . .
C61 C 0.5132(16) 0.8799(10) 0.2006(10) 0.076(7) Uani 1 1 d . . . . .
C62 C 0.5166(15) 0.9127(10) 0.1509(8) 0.071(6) Uani 1 1 d . . . . .
C63 C 0.5857(16) 0.9411(9) 0.1313(8) 0.068(6) Uani 1 1 d . . . . .
H63 H 0.586775 0.964317 0.100499 0.081 Uiso 1 1 calc R U . . .
C64 C 0.6508(17) 0.9420(10) 0.1475(9) 0.081(7) Uani 1 1 d . . . . .
C65 C 0.6449(17) 0.9097(11) 0.1979(10) 0.089(8) Uani 1 1 d . . . . .
H65 H 0.687867 0.909379 0.214430 0.106 Uiso 1 1 calc R U . . .
C66 C 0.5774(18) 0.8803(10) 0.2204(9) 0.085(8) Uani 1 1 d . . . . .
C67 C 0.727(2) 0.9740(13) 0.1229(10) 0.102(10) Uani 1 1 d . . . . .
C68 C 0.7986(18) 0.9299(12) 0.0926(10) 0.097(9) Uani 1 1 d . . . . .
H68A H 0.843951 0.950651 0.069645 0.146 Uiso 1 1 calc R U . . .
H68B H 0.778524 0.904349 0.069964 0.146 Uiso 1 1 calc R U . . .
H68C H 0.817260 0.907555 0.119670 0.146 Uiso 1 1 calc R U . . .
C69 C 0.752(2) 1.0088(14) 0.1665(11) 0.125(13) Uani 1 1 d . . . . .
H69A H 0.760345 0.983095 0.195132 0.187 Uiso 1 1 calc R U . . .
H69B H 0.709526 1.037641 0.182436 0.187 Uiso 1 1 calc R U . . .
H69C H 0.803211 1.027385 0.149271 0.187 Uiso 1 1 calc R U . . .
C70 C 0.714(2) 1.0170(12) 0.0821(10) 0.112(11) Uani 1 1 d . . . . .
H70A H 0.688371 1.051846 0.100985 0.169 Uiso 1 1 calc R U . . .
H70B H 0.679376 1.001559 0.061952 0.169 Uiso 1 1 calc R U . . .
H70C H 0.766918 1.025574 0.056658 0.169 Uiso 1 1 calc R U . . .
C71 C 0.5719(19) 0.8501(13) 0.2754(12) 0.117(12) Uani 1 1 d . . . . .
H71A H 0.534839 0.818234 0.280396 0.141 Uiso 1 1 calc R U . . .
H71B H 0.626292 0.834473 0.275760 0.141 Uiso 1 1 calc R U . . .
C72 C 0.4574(16) 0.9039(9) 0.3427(8) 0.088(5) Uani 1 1 d D U . . .
C73 C 0.5399(19) 0.8934(11) 0.3214(10) 0.096(5) Uani 1 1 d D U . . .
C74 C 0.5994(17) 0.9234(12) 0.3366(11) 0.107(5) Uani 1 1 d D U . . .
H74 H 0.655373 0.914335 0.319859 0.129 Uiso 1 1 calc R U . . .
C75 C 0.5763(18) 0.9670(12) 0.3768(11) 0.119(6) Uani 1 1 d D U . . .
C76 C 0.4908(19) 0.9785(11) 0.3978(10) 0.104(5) Uani 1 1 d D U . . .
H76 H 0.471384 1.008739 0.422993 0.125 Uiso 1 1 calc R U . . .
C77 C 0.4340(17) 0.9458(10) 0.3818(9) 0.091(5) Uani 1 1 d D U . . .
C78 C 0.634(2) 1.0030(14) 0.3959(14) 0.141(7) Uani 1 1 d D U . . .
C79 C 0.680(4) 0.954(2) 0.423(3) 0.146(11) Uani 0.56(3) 1 d D U P C 1
H79A H 0.720498 0.971936 0.437631 0.219 Uiso 0.56(3) 1 calc R U P C 1
H79B H 0.640670 0.935624 0.452788 0.219 Uiso 0.56(3) 1 calc R U P C 1
H79C H 0.707977 0.926045 0.395531 0.219 Uiso 0.56(3) 1 calc R U P C 1
C80 C 0.698(3) 1.035(2) 0.345(2) 0.146(12) Uani 0.56(3) 1 d D U P C 1
H80A H 0.734056 1.057781 0.359360 0.218 Uiso 0.56(3) 1 calc R U P C 1
H80B H 0.731069 1.006481 0.319694 0.218 Uiso 0.56(3) 1 calc R U P C 1
H80C H 0.668045 1.060001 0.326046 0.218 Uiso 0.56(3) 1 calc R U P C 1
C81 C 0.582(3) 1.052(2) 0.438(2) 0.152(12) Uani 0.56(3) 1 d D U P C 1
H81A H 0.619206 1.075387 0.450528 0.227 Uiso 0.56(3) 1 calc R U P C 1
H81B H 0.549811 1.076605 0.419985 0.227 Uiso 0.56(3) 1 calc R U P C 1
H81C H 0.544995 1.034098 0.469902 0.227 Uiso 0.56(3) 1 calc R U P C 1
C79X C 0.625(5) 0.992(3) 0.4605(18) 0.146(11) Uani 0.44(3) 1 d D U P C 2
H79D H 0.662899 1.015863 0.471863 0.219 Uiso 0.44(3) 1 calc R U P C 2
H79E H 0.569395 1.002088 0.482060 0.219 Uiso 0.44(3) 1 calc R U P C 2
H79F H 0.638246 0.951985 0.466246 0.219 Uiso 0.44(3) 1 calc R U P C 2
C80X C 0.727(3) 0.980(3) 0.361(2) 0.138(11) Uani 0.44(3) 1 d D U P C 2
H80D H 0.766908 1.002084 0.371283 0.206 Uiso 0.44(3) 1 calc R U P C 2
H80E H 0.734717 0.939841 0.368337 0.206 Uiso 0.44(3) 1 calc R U P C 2
H80F H 0.733011 0.985372 0.321743 0.206 Uiso 0.44(3) 1 calc R U P C 2
C81X C 0.621(4) 1.070(2) 0.380(3) 0.145(11) Uani 0.44(3) 1 d D U P C 2
H81D H 0.657755 1.092945 0.392529 0.217 Uiso 0.44(3) 1 calc R U P C 2
H81E H 0.631567 1.073346 0.340622 0.217 Uiso 0.44(3) 1 calc R U P C 2
H81F H 0.564301 1.082861 0.397907 0.217 Uiso 0.44(3) 1 calc R U P C 2
C82 C 0.344(2) 0.9683(14) 0.4044(10) 0.117(11) Uani 1 1 d . . . . .
H82A H 0.308325 0.935874 0.408610 0.140 Uiso 1 1 calc R U . . .
H82B H 0.336706 0.984793 0.440936 0.140 Uiso 1 1 calc R U . . .
C83 C 0.2774(19) 1.0034(10) 0.3300(9) 0.118(7) Uani 1 1 d D U . . .
C84 C 0.319(2) 1.0136(10) 0.3678(9) 0.123(7) Uani 1 1 d D U . . .
C85 C 0.342(2) 1.0697(11) 0.3723(11) 0.141(7) Uani 1 1 d D U . . .
H85 H 0.371143 1.077401 0.397656 0.170 Uiso 1 1 calc R U . . .
C86 C 0.324(2) 1.1144(12) 0.3405(12) 0.153(7) Uani 1 1 d D U . . .
C87 C 0.284(2) 1.1012(10) 0.3015(12) 0.141(7) Uani 1 1 d D U . . .
H87 H 0.272610 1.130269 0.278302 0.170 Uiso 1 1 calc R U . . .
C88 C 0.260(2) 1.0451(10) 0.2963(11) 0.127(7) Uani 1 1 d D U . . .
C89 C 0.350(2) 1.1740(13) 0.3438(12) 0.182(9) Uani 1 1 d D U . . .
C90 C 0.397(3) 1.1813(17) 0.3849(17) 0.228(13) Uani 1 1 d D U . . .
H90A H 0.412222 1.221051 0.385004 0.342 Uiso 1 1 calc R U . . .
H90B H 0.363943 1.171116 0.421297 0.342 Uiso 1 1 calc R U . . .
H90C H 0.446919 1.156583 0.374958 0.342 Uiso 1 1 calc R U . . .
C91 C 0.388(3) 1.2010(14) 0.2881(13) 0.215(14) Uani 1 1 d D U . . .
H91A H 0.403705 1.239633 0.293268 0.323 Uiso 1 1 calc R U . . .
H91B H 0.437020 1.178069 0.268800 0.323 Uiso 1 1 calc R U . . .
H91C H 0.349374 1.202359 0.266640 0.323 Uiso 1 1 calc R U . . .
C92 C 0.271(3) 1.2073(17) 0.3743(19) 0.233(14) Uani 1 1 d D U . . .
H92A H 0.283348 1.247095 0.378183 0.350 Uiso 1 1 calc R U . . .
H92B H 0.231222 1.205527 0.353906 0.350 Uiso 1 1 calc R U . . .
H92C H 0.249522 1.190639 0.410480 0.350 Uiso 1 1 calc R U . . .
C93 C 0.2209(17) 1.0349(11) 0.2535(10) 0.093(8) Uani 1 1 d . . . . .
H93A H 0.183770 1.067847 0.251670 0.112 Uiso 1 1 calc R U . . .
H93B H 0.187774 1.001000 0.263180 0.112 Uiso 1 1 calc R U . . .
O9 O 0.1739(11) 0.7406(5) 0.3641(5) 0.069(4) Uani 1 1 d . . . . .
O10 O 0.2371(10) 0.8338(6) 0.4126(5) 0.071(4) Uani 1 1 d . . . . .
O11 O 0.3298(13) 0.7545(7) 0.4582(6) 0.100(4) Uani 1 1 d . U . . .
O12 O 0.2666(10) 0.6603(6) 0.4105(5) 0.076(4) Uani 1 1 d . . . . .
C94 C 0.0923(16) 0.7359(10) 0.3860(7) 0.063(6) Uani 1 1 d . . . . .
C95 C 0.0592(18) 0.6826(9) 0.4006(8) 0.068(6) Uani 1 1 d . . . . .
C96 C -0.020(2) 0.6770(13) 0.4215(10) 0.085(8) Uani 1 1 d . . . . .
H96 H -0.039329 0.639690 0.426338 0.102 Uiso 1 1 calc R U . . .
C97 C -0.077(2) 0.7236(15) 0.4371(10) 0.104(10) Uani 1 1 d . . . . .
C98 C -0.0427(16) 0.7793(11) 0.4254(9) 0.076(6) Uani 1 1 d . . . . .
H98 H -0.075575 0.813379 0.434692 0.091 Uiso 1 1 calc R U . . .
C99 C 0.0417(19) 0.7801(11) 0.3996(9) 0.081(7) Uani 1 1 d . . . . .
C100 C -0.167(2) 0.7176(16) 0.4618(12) 0.117(11) Uani 1 1 d . . . . .
C101 C -0.178(2) 0.6870(15) 0.5181(16) 0.151(16) Uani 1 1 d . . . . .
H10G H -0.157204 0.710453 0.541910 0.227 Uiso 1 1 calc R U . . .
H10H H -0.148821 0.649933 0.512586 0.227 Uiso 1 1 calc R U . . .
H10I H -0.236312 0.681690 0.535054 0.227 Uiso 1 1 calc R U . . .
C102 C -0.196(2) 0.6763(18) 0.4267(15) 0.141(13) Uani 1 1 d . . . . .
H10J H -0.180819 0.637208 0.434792 0.212 Uiso 1 1 calc R U . . .
H10K H -0.170852 0.684461 0.388209 0.212 Uiso 1 1 calc R U . . .
H10L H -0.255280 0.680727 0.434774 0.212 Uiso 1 1 calc R U . . .
C103 C -0.2172(19) 0.7723(14) 0.4767(11) 0.106(9) Uani 1 1 d . . . . .
H10M H -0.216663 0.793630 0.443560 0.159 Uiso 1 1 calc R U . . .
H10N H -0.194526 0.795131 0.500081 0.159 Uiso 1 1 calc R U . . .
H10O H -0.273222 0.763589 0.496205 0.159 Uiso 1 1 calc R U . . .
C104 C 0.0760(18) 0.8426(11) 0.3915(10) 0.095(8) Uani 1 1 d . . . . .
H10P H 0.128535 0.841579 0.362726 0.114 Uiso 1 1 calc R U . . .
H10Q H 0.037489 0.868474 0.379361 0.114 Uiso 1 1 calc R U . . .
C105 C 0.1661(19) 0.8609(10) 0.4510(9) 0.084(5) Uani 1 1 d . U . . .
C106 C 0.0887(19) 0.8668(10) 0.4455(10) 0.086(5) Uani 1 1 d . U . . .
C107 C 0.025(2) 0.8879(10) 0.4822(10) 0.097(5) Uani 1 1 d . U . . .
H107 H -0.026766 0.891349 0.475862 0.116 Uiso 1 1 calc R U . . .
C108 C 0.037(2) 0.9059(12) 0.5337(12) 0.110(5) Uani 1 1 d . U . . .
C109 C 0.109(2) 0.8972(11) 0.5427(11) 0.108(6) Uani 1 1 d . U . . .
H109 H 0.113844 0.906324 0.577653 0.129 Uiso 1 1 calc R U . . .
C110 C 0.182(2) 0.8743(10) 0.5020(10) 0.089(5) Uani 1 1 d . U . . .
C111 C -0.032(2) 0.9273(10) 0.5797(12) 0.129(7) Uani 1 1 d D U . . .
C112 C -0.035(5) 0.889(2) 0.6298(17) 0.124(12) Uani 0.53(5) 1 d D U P D 1
H11C H -0.080638 0.902130 0.660581 0.186 Uiso 0.53(5) 1 calc R U P D 1
H11D H -0.043067 0.849548 0.621015 0.186 Uiso 0.53(5) 1 calc R U P D 1
H11E H 0.015818 0.890828 0.639312 0.186 Uiso 0.53(5) 1 calc R U P D 1
C113 C -0.114(3) 0.925(3) 0.569(2) 0.133(10) Uani 0.53(5) 1 d D U P D 1
H11F H -0.156351 0.939485 0.600702 0.200 Uiso 0.53(5) 1 calc R U P D 1
H11G H -0.114079 0.948299 0.537109 0.200 Uiso 0.53(5) 1 calc R U P D 1
H11H H -0.123797 0.885481 0.562020 0.200 Uiso 0.53(5) 1 calc R U P D 1
C114 C -0.023(4) 0.9895(17) 0.595(3) 0.133(12) Uani 0.53(5) 1 d D U P D 1
H11I H -0.070027 1.001713 0.625159 0.200 Uiso 0.53(5) 1 calc R U P D 1
H11J H 0.026793 0.992093 0.605696 0.200 Uiso 0.53(5) 1 calc R U P D 1
H11K H -0.020723 1.014071 0.563358 0.200 Uiso 0.53(5) 1 calc R U P D 1
C12E C -0.083(5) 0.884(2) 0.619(3) 0.137(13) Uani 0.47(5) 1 d D U P D 2
H12A H -0.126307 0.903643 0.647232 0.205 Uiso 0.47(5) 1 calc R U P D 2
H12B H -0.107348 0.857954 0.599031 0.205 Uiso 0.47(5) 1 calc R U P D 2
H12C H -0.047734 0.861275 0.636741 0.205 Uiso 0.47(5) 1 calc R U P D 2
C13Y C -0.093(4) 0.961(3) 0.557(2) 0.128(11) Uani 0.47(5) 1 d D U P D 2
H13A H -0.138468 0.975070 0.586864 0.192 Uiso 0.47(5) 1 calc R U P D 2
H13B H -0.065808 0.993073 0.535744 0.192 Uiso 0.47(5) 1 calc R U P D 2
H13C H -0.112354 0.936284 0.533330 0.192 Uiso 0.47(5) 1 calc R U P D 2
C14Y C -0.004(4) 0.971(3) 0.614(3) 0.128(12) Uani 0.47(5) 1 d D U P D 2
H14B H -0.050334 0.984712 0.644438 0.193 Uiso 0.47(5) 1 calc R U P D 2
H14C H 0.037839 0.953197 0.629296 0.193 Uiso 0.47(5) 1 calc R U P D 2
H14D H 0.018742 1.003536 0.591581 0.193 Uiso 0.47(5) 1 calc R U P D 2
C115 C 0.258(2) 0.8641(10) 0.5125(9) 0.095(9) Uani 1 1 d . . . . .
H11L H 0.267315 0.896230 0.534294 0.114 Uiso 1 1 calc R U . . .
H11M H 0.301174 0.864069 0.477349 0.114 Uiso 1 1 calc R U . . .
C116 C 0.2899(18) 0.7547(11) 0.5169(9) 0.092(5) Uani 1 1 d . U . . .
C117 C 0.2682(18) 0.8079(10) 0.5428(9) 0.089(5) Uani 1 1 d . U . . .
C118 C 0.2413(19) 0.8016(12) 0.5958(9) 0.101(5) Uani 1 1 d . U . . .
H118 H 0.228682 0.836299 0.615571 0.122 Uiso 1 1 calc R U . . .
C119 C 0.228(2) 0.7522(12) 0.6287(9) 0.107(5) Uani 1 1 d . U . . .
C120 C 0.2602(19) 0.7003(11) 0.5981(9) 0.097(5) Uani 1 1 d . U . . .
H120 H 0.263422 0.664971 0.615915 0.117 Uiso 1 1 calc R U . . .
C121 C 0.2849(18) 0.7047(10) 0.5444(9) 0.089(5) Uani 1 1 d . U . . .
C122 C 0.192(2) 0.7530(10) 0.6904(10) 0.119(6) Uani 1 1 d D U . . .
C123 C 0.191(4) 0.6990(16) 0.7176(15) 0.124(10) Uani 0.65(3) 1 d D U P E 1
H12D H 0.169426 0.670641 0.698229 0.186 Uiso 0.65(3) 1 calc R U P E 1
H12E H 0.245759 0.686992 0.718152 0.186 Uiso 0.65(3) 1 calc R U P E 1
H12F H 0.155385 0.702729 0.755047 0.186 Uiso 0.65(3) 1 calc R U P E 1
C124 C 0.099(3) 0.770(2) 0.6998(16) 0.130(9) Uani 0.65(3) 1 d D U P E 1
H12G H 0.093860 0.807240 0.682484 0.194 Uiso 0.65(3) 1 calc R U P E 1
H12H H 0.073533 0.741492 0.683817 0.194 Uiso 0.65(3) 1 calc R U P E 1
H12I H 0.071857 0.773365 0.738926 0.194 Uiso 0.65(3) 1 calc R U P E 1
C125 C 0.223(3) 0.7979(19) 0.7162(15) 0.127(10) Uani 0.65(3) 1 d D U P E 1
H12J H 0.222373 0.833354 0.695805 0.190 Uiso 0.65(3) 1 calc R U P E 1
H12K H 0.188132 0.803261 0.753605 0.190 Uiso 0.65(3) 1 calc R U P E 1
H12L H 0.278506 0.787524 0.716710 0.190 Uiso 0.65(3) 1 calc R U P E 1
C12X C 0.254(4) 0.724(3) 0.710(2) 0.119(10) Uani 0.35(3) 1 d D U P E 2
H12M H 0.274847 0.689699 0.688169 0.178 Uiso 0.35(3) 1 calc R U P E 2
H12N H 0.298175 0.748870 0.708479 0.178 Uiso 0.35(3) 1 calc R U P E 2
H12O H 0.229787 0.712180 0.748331 0.178 Uiso 0.35(3) 1 calc R U P E 2
C12Y C 0.120(4) 0.711(3) 0.705(2) 0.120(11) Uani 0.35(3) 1 d D U P E 2
H12P H 0.138540 0.674359 0.686313 0.180 Uiso 0.35(3) 1 calc R U P E 2
H12Q H 0.103289 0.704061 0.744613 0.180 Uiso 0.35(3) 1 calc R U P E 2
H12R H 0.074060 0.727144 0.693952 0.180 Uiso 0.35(3) 1 calc R U P E 2
C12Z C 0.157(5) 0.804(2) 0.721(3) 0.127(12) Uani 0.35(3) 1 d D U P E 2
H12S H 0.116181 0.821509 0.704940 0.191 Uiso 0.35(3) 1 calc R U P E 2
H12T H 0.131494 0.793826 0.758707 0.191 Uiso 0.35(3) 1 calc R U P E 2
H12U H 0.199882 0.830516 0.718856 0.191 Uiso 0.35(3) 1 calc R U P E 2
C126 C 0.3080(19) 0.6490(11) 0.5097(9) 0.093(9) Uani 1 1 d . . . . .
H12V H 0.344338 0.657728 0.473325 0.112 Uiso 1 1 calc R U . . .
H12W H 0.337366 0.621404 0.527675 0.112 Uiso 1 1 calc R U . . .
C127 C 0.2125(18) 0.6314(10) 0.4514(9) 0.083(7) Uani 1 1 d . . . . .
C128 C 0.2326(17) 0.6234(11) 0.5039(8) 0.085(7) Uani 1 1 d . . . . .
C129 C 0.172(2) 0.5969(10) 0.5435(9) 0.100(10) Uani 1 1 d . . . . .
H129 H 0.184001 0.589652 0.577140 0.120 Uiso 1 1 calc R U . . .
C130 C 0.0993(17) 0.5801(10) 0.5407(9) 0.079(7) Uani 1 1 d . . . . .
C131 C 0.0861(16) 0.5886(9) 0.4914(8) 0.075(7) Uani 1 1 d . . . . .
H131 H 0.036296 0.576698 0.487048 0.090 Uiso 1 1 calc R U . . .
C132 C 0.1405(16) 0.6139(9) 0.4461(8) 0.069(6) Uani 1 1 d . . . . .
C133 C 0.035(2) 0.5526(11) 0.5876(10) 0.101(10) Uani 1 1 d . . . . .
C134 C 0.036(2) 0.5835(13) 0.6436(9) 0.119(11) Uani 1 1 d . . . . .
H34X H 0.001742 0.563059 0.674644 0.179 Uiso 1 1 calc R U . . .
H34Y H 0.014397 0.622880 0.643729 0.179 Uiso 1 1 calc R U . . .
H34Z H 0.091604 0.583284 0.646236 0.179 Uiso 1 1 calc R U . . .
C135 C -0.050(2) 0.5565(14) 0.5846(11) 0.119(11) Uani 1 1 d . . . . .
H35X H -0.056588 0.527999 0.558848 0.179 Uiso 1 1 calc R U . . .
H35Y H -0.061996 0.594539 0.572234 0.179 Uiso 1 1 calc R U . . .
H35Z H -0.086827 0.549385 0.620651 0.179 Uiso 1 1 calc R U . . .
C136 C 0.069(2) 0.4907(13) 0.5932(13) 0.132(12) Uani 1 1 d . . . . .
H36X H 0.038735 0.474930 0.628356 0.198 Uiso 1 1 calc R U . . .
H36Y H 0.126515 0.491246 0.591057 0.198 Uiso 1 1 calc R U . . .
H36Z H 0.061775 0.467097 0.563763 0.198 Uiso 1 1 calc R U . . .
C137 C 0.1149(18) 0.6291(10) 0.3938(8) 0.088(8) Uani 1 1 d . . . . .
H13D H 0.164248 0.634707 0.363276 0.105 Uiso 1 1 calc R U . . .
H13E H 0.086556 0.596782 0.384308 0.105 Uiso 1 1 calc R U . . .
C138 C 0.409(2) 0.7769(14) 0.4381(12) 0.120(6) Uani 1 1 d . U . . .
H38X H 0.413693 0.794842 0.402300 0.144 Uiso 1 1 calc R U . . .
H38Y H 0.414600 0.807120 0.463242 0.144 Uiso 1 1 calc R U . . .
C139 C 0.475(3) 0.7364(18) 0.4322(16) 0.151(7) Uani 1 1 d . U . . .
H39X H 0.468737 0.705867 0.407648 0.181 Uiso 1 1 calc R U . . .
H39Y H 0.470672 0.718929 0.468155 0.181 Uiso 1 1 calc R U . . .
C140 C 0.558(3) 0.7580(18) 0.4106(17) 0.157(8) Uani 1 1 d . U . . .
H14E H 0.567131 0.769061 0.372025 0.188 Uiso 1 1 calc R U . . .
H14F H 0.598819 0.726983 0.411878 0.188 Uiso 1 1 calc R U . . .
C141 C 0.573(3) 0.8135(19) 0.4455(18) 0.166(10) Uani 1 1 d . U . . .
H14G H 0.632424 0.819342 0.432205 0.200 Uiso 1 1 calc R U . . .
H14H H 0.546511 0.846436 0.432104 0.200 Uiso 1 1 calc R U . . .
C142 C 0.554(4) 0.821(2) 0.500(2) 0.212(16) Uani 1 1 d . U . . .
H14I H 0.570516 0.858041 0.508202 0.318 Uiso 1 1 calc R U . . .
H14J H 0.495015 0.818318 0.515727 0.318 Uiso 1 1 calc R U . . .
H14K H 0.582023 0.790878 0.515828 0.318 Uiso 1 1 calc R U . . .
O13 O 0.4492(13) 0.6457(6) 0.2863(7) 0.087(5) Uani 1 1 d D . . . .
H13 H 0.442(17) 0.649(8) 0.255(5) 0.104 Uiso 1 1 d D U . . .
O14 O 0.3351(10) 0.5633(7) 0.3241(5) 0.078(4) Uani 1 1 d D . . . .
H14 H 0.311(7) 0.557(10) 0.300(2) 0.093 Uiso 1 1 d D U . . .
O15 O 0.3121(11) 0.5522(6) 0.2305(6) 0.080(5) Uani 1 1 d D . . . .
O16 O 0.4290(11) 0.6391(6) 0.1902(5) 0.064(4) Uani 1 1 d D . . . .
C143 C 0.5266(19) 0.6289(9) 0.2869(9) 0.072(7) Uani 1 1 d . . . . .
C144 C 0.5928(19) 0.6359(9) 0.2473(8) 0.070(7) Uani 1 1 d . . . . .
C145 C 0.665(2) 0.6151(11) 0.2472(10) 0.086(8) Uani 1 1 d . . . . .
H145 H 0.711359 0.626423 0.219252 0.104 Uiso 1 1 calc R U . . .
C146 C 0.6776(18) 0.5744(10) 0.2893(10) 0.083(7) Uani 1 1 d . . . . .
C147 C 0.6112(17) 0.5708(9) 0.3329(9) 0.073(6) Uani 1 1 d . . . . .
H147 H 0.618150 0.552783 0.364744 0.087 Uiso 1 1 calc R U . . .
C148 C 0.5344(18) 0.5916(11) 0.3340(10) 0.084(7) Uani 1 1 d . . . . .
C149 C 0.7609(19) 0.5453(12) 0.2886(10) 0.092(8) Uani 1 1 d . . . . .
C150 C 0.789(2) 0.572(2) 0.3339(14) 0.162(17) Uani 1 1 d . . . . .
H50X H 0.843825 0.585017 0.318988 0.243 Uiso 1 1 calc R U . . .
H50Y H 0.788476 0.543179 0.362144 0.243 Uiso 1 1 calc R U . . .
H50Z H 0.751618 0.603912 0.349808 0.243 Uiso 1 1 calc R U . . .
C151 C 0.747(2) 0.4815(13) 0.3063(15) 0.127(11) Uani 1 1 d . . . . .
H15D H 0.745051 0.458900 0.274770 0.190 Uiso 1 1 calc R U . . .
H15E H 0.694697 0.479268 0.334680 0.190 Uiso 1 1 calc R U . . .
H15F H 0.790833 0.466662 0.320389 0.190 Uiso 1 1 calc R U . . .
C152 C 0.825(2) 0.5538(16) 0.2354(15) 0.136(12) Uani 1 1 d . . . . .
H15G H 0.812576 0.531345 0.206971 0.204 Uiso 1 1 calc R U . . .
H15H H 0.878228 0.541339 0.239067 0.204 Uiso 1 1 calc R U . . .
H15I H 0.825033 0.594126 0.225522 0.204 Uiso 1 1 calc R U . . .
C153 C 0.4570(15) 0.5791(9) 0.3786(8) 0.071(6) Uani 1 1 d . . . . .
H53X H 0.413886 0.608496 0.378466 0.085 Uiso 1 1 calc R U . . .
H53Y H 0.467552 0.579749 0.414614 0.085 Uiso 1 1 calc R U . . .
C154 C 0.3695(17) 0.5161(9) 0.3423(7) 0.075(7) Uani 1 1 d . . . . .
C155 C 0.4295(17) 0.5202(10) 0.3682(8) 0.080(7) Uani 1 1 d . . . . .
C156 C 0.4623(16) 0.4729(9) 0.3868(8) 0.079(7) Uani 1 1 d . . . . .
H156 H 0.498726 0.477675 0.408020 0.095 Uiso 1 1 calc R U . . .
C157 C 0.4445(18) 0.4182(9) 0.3760(10) 0.084(8) Uani 1 1 d . . . . .
C158 C 0.385(2) 0.4169(10) 0.3474(10) 0.095(9) Uani 1 1 d . . . . .
H158 H 0.368757 0.380222 0.341431 0.114 Uiso 1 1 calc R U . . .
C159 C 0.3491(15) 0.4616(9) 0.3274(8) 0.072(6) Uani 1 1 d . . . . .
C160 C 0.4840(15) 0.3635(10) 0.3944(12) 0.101(6) Uani 1 1 d D U . . .
C161 C 0.421(2) 0.3284(15) 0.4313(16) 0.095(9) Uani 0.65(2) 1 d D U P F 1
H16A H 0.377651 0.321856 0.414056 0.143 Uiso 0.65(2) 1 calc R U P F 1
H16B H 0.445456 0.291803 0.438215 0.143 Uiso 0.65(2) 1 calc R U P F 1
H16C H 0.397083 0.348568 0.465831 0.143 Uiso 0.65(2) 1 calc R U P F 1
C162 C 0.524(3) 0.3221(17) 0.3425(18) 0.117(10) Uani 0.65(2) 1 d D U P F 1
H16D H 0.483149 0.313410 0.324534 0.175 Uiso 0.65(2) 1 calc R U P F 1
H16E H 0.568966 0.341199 0.316765 0.175 Uiso 0.65(2) 1 calc R U P F 1
H16F H 0.545701 0.286701 0.355018 0.175 Uiso 0.65(2) 1 calc R U P F 1
C163 C 0.550(3) 0.3745(16) 0.419(2) 0.108(9) Uani 0.65(2) 1 d D U P F 1
H16G H 0.590911 0.397472 0.394146 0.162 Uiso 0.65(2) 1 calc R U P F 1
H16H H 0.527827 0.394966 0.453525 0.162 Uiso 0.65(2) 1 calc R U P F 1
H16I H 0.576200 0.338202 0.425908 0.162 Uiso 0.65(2) 1 calc R U P F 1
C16X C 0.476(5) 0.370(3) 0.4530(15) 0.098(11) Uani 0.35(2) 1 d D U P F 2
H16J H 0.495512 0.407152 0.459303 0.148 Uiso 0.35(2) 1 calc R U P F 2
H16K H 0.418447 0.368120 0.473756 0.148 Uiso 0.35(2) 1 calc R U P F 2
H16L H 0.507816 0.339750 0.464799 0.148 Uiso 0.35(2) 1 calc R U P F 2
C16Y C 0.580(3) 0.368(3) 0.363(3) 0.104(12) Uani 0.35(2) 1 d D U P F 2
H16M H 0.599795 0.402724 0.373627 0.156 Uiso 0.35(2) 1 calc R U P F 2
H16N H 0.610182 0.334786 0.372526 0.156 Uiso 0.35(2) 1 calc R U P F 2
H16O H 0.587536 0.367916 0.323536 0.156 Uiso 0.35(2) 1 calc R U P F 2
C16Z C 0.457(4) 0.310(2) 0.377(3) 0.103(11) Uani 0.35(2) 1 d D U P F 2
H16P H 0.465867 0.311153 0.337427 0.154 Uiso 0.35(2) 1 calc R U P F 2
H16Q H 0.488758 0.277986 0.386313 0.154 Uiso 0.35(2) 1 calc R U P F 2
H16R H 0.399390 0.306355 0.395271 0.154 Uiso 0.35(2) 1 calc R U P F 2
C164 C 0.2906(17) 0.4530(10) 0.2957(9) 0.085(8) Uani 1 1 d . . . . .
H16S H 0.247635 0.483759 0.304276 0.102 Uiso 1 1 calc R U . . .
H16T H 0.264378 0.416356 0.306267 0.102 Uiso 1 1 calc R U . . .
C165 C 0.3406(16) 0.5034(10) 0.2064(8) 0.076(7) Uani 1 1 d . . . . .
C166 C 0.3318(18) 0.4526(10) 0.2360(10) 0.089(8) Uani 1 1 d . . . . .
C167 C 0.3609(17) 0.4002(9) 0.2109(11) 0.089(8) Uani 1 1 d . . . . .
H167 H 0.348232 0.366076 0.231091 0.107 Uiso 1 1 calc R U . . .
C168 C 0.4086(16) 0.3973(10) 0.1563(10) 0.082(7) Uani 1 1 d . . . . .
C169 C 0.4218(16) 0.4498(9) 0.1238(10) 0.081(7) Uani 1 1 d . . . . .
H169 H 0.450175 0.449123 0.086125 0.098 Uiso 1 1 calc R U . . .
C170 C 0.3911(16) 0.5000(9) 0.1506(8) 0.075(7) Uani 1 1 d . . . . .
C171 C 0.449(2) 0.3400(11) 0.1253(13) 0.120(8) Uani 1 1 d . U . . .
C172 C 0.534(3) 0.3436(15) 0.0963(16) 0.162(11) Uani 1 1 d . U . . .
H72X H 0.564499 0.350819 0.122088 0.243 Uiso 1 1 calc R U . . .
H72Y H 0.553649 0.307704 0.077150 0.243 Uiso 1 1 calc R U . . .
H72Z H 0.540228 0.374746 0.069842 0.243 Uiso 1 1 calc R U . . .
C173 C 0.409(3) 0.3294(15) 0.0836(16) 0.166(11) Uani 1 1 d . U . . .
H17D H 0.350241 0.326446 0.100598 0.249 Uiso 1 1 calc R U . . .
H17E H 0.417813 0.360803 0.057454 0.249 Uiso 1 1 calc R U . . .
H17F H 0.431233 0.293761 0.064762 0.249 Uiso 1 1 calc R U . . .
C174 C 0.435(3) 0.2930(12) 0.1650(14) 0.146(11) Uani 1 1 d . U . . .
H17G H 0.376837 0.291812 0.183962 0.218 Uiso 1 1 calc R U . . .
H17H H 0.453913 0.256887 0.145972 0.218 Uiso 1 1 calc R U . . .
H17I H 0.465171 0.299004 0.191550 0.218 Uiso 1 1 calc R U . . .
C175 C 0.4081(16) 0.5553(9) 0.1155(7) 0.075(7) Uani 1 1 d . . . . .
H17A H 0.406429 0.546989 0.078060 0.090 Uiso 1 1 calc R U . . .
H17B H 0.364904 0.584735 0.131053 0.090 Uiso 1 1 calc R U . . .
C176 C 0.4924(19) 0.6225(9) 0.1604(10) 0.067(7) Uani 1 1 d . . . . .
C177 C 0.4880(18) 0.5776(8) 0.1133(10) 0.076(7) Uani 1 1 d . . . . .
C178 C 0.561(2) 0.5582(9) 0.0746(9) 0.078(8) Uani 1 1 d . . . . .
H178 H 0.555174 0.532719 0.047754 0.093 Uiso 1 1 calc R U . . .
C179 C 0.6377(18) 0.5708(9) 0.0708(8) 0.072(7) Uani 1 1 d . . . . .
C180 C 0.6449(15) 0.6086(10) 0.1137(9) 0.072(6) Uani 1 1 d . . . . .
H180 H 0.697505 0.617443 0.115409 0.086 Uiso 1 1 calc R U . . .
C181 C 0.5776(17) 0.6319(7) 0.1520(7) 0.062(7) Uani 1 1 d . . . . .
C182 C 0.7123(19) 0.5468(11) 0.0310(10) 0.089(8) Uani 1 1 d . . . . .
C183 C 0.7604(17) 0.5987(15) -0.0019(12) 0.112(11) Uani 1 1 d . . . . .
H83X H 0.735949 0.610842 -0.030595 0.168 Uiso 1 1 calc R U . . .
H84Y H 0.817465 0.586497 -0.018219 0.168 Uiso 1 1 calc R U . . .
H85Z H 0.757388 0.630452 0.023066 0.168 Uiso 1 1 calc R U . . .
C184 C 0.6920(19) 0.5075(12) -0.0115(11) 0.109(10) Uani 1 1 d . . . . .
H18D H 0.690310 0.468053 0.001414 0.163 Uiso 1 1 calc R U . . .
H18E H 0.733971 0.510075 -0.046411 0.163 Uiso 1 1 calc R U . . .
H18F H 0.639028 0.519575 -0.016188 0.163 Uiso 1 1 calc R U . . .
C185 C 0.7642(17) 0.5134(13) 0.0586(12) 0.110(10) Uani 1 1 d . . . . .
H18G H 0.774748 0.536695 0.087069 0.164 Uiso 1 1 calc R U . . .
H18H H 0.815809 0.502098 0.032019 0.164 Uiso 1 1 calc R U . . .
H18I H 0.736366 0.479382 0.074987 0.164 Uiso 1 1 calc R U . . .
C186 C 0.5924(18) 0.6700(9) 0.1957(8) 0.085(8) Uani 1 1 d . . . . .
H18A H 0.549212 0.700634 0.205154 0.101 Uiso 1 1 calc R U . . .
H18B H 0.645181 0.687920 0.181301 0.101 Uiso 1 1 calc R U . . .
N1 N 0.1612(14) 0.7648(8) 0.1233(6) 0.078(4) Uani 1 1 d . U . . .
C187 C 0.1159(18) 0.7831(11) 0.1044(9) 0.087(5) Uani 1 1 d . U . . .
C188 C 0.0499(19) 0.8127(13) 0.0819(10) 0.106(8) Uani 1 1 d . U . . .
H18C H 0.014554 0.784078 0.074681 0.159 Uiso 1 1 calc R U . . .
H18J H 0.075917 0.832476 0.047984 0.159 Uiso 1 1 calc R U . . .
H18K H 0.017407 0.840158 0.108621 0.159 Uiso 1 1 calc R U . . .
N2 N 0.1492(17) 0.7434(7) 0.4864(7) 0.085(7) Uani 1 1 d . . . . .
C189 C 0.0884(17) 0.7427(11) 0.5183(11) 0.089(9) Uani 1 1 d . . . . .
C190 C 0.014(2) 0.7361(13) 0.5628(14) 0.137(14) Uani 1 1 d . . . . .
H19G H -0.004104 0.697125 0.562777 0.205 Uiso 1 1 calc R U . . .
H19H H -0.029018 0.762907 0.557724 0.205 Uiso 1 1 calc R U . . .
H19I H 0.024149 0.743808 0.597599 0.205 Uiso 1 1 calc R U . . .
N3 N 0.317(2) 0.5851(19) 0.8229(16) 0.191(18) Uani 1 1 d D . . . .
C191 C 0.3758(18) 0.5570(14) 0.8029(15) 0.119(11) Uani 1 1 d D . . . .
C192 C 0.4461(17) 0.5217(12) 0.7803(10) 0.102(9) Uani 1 1 d D . . . .
H19J H 0.493319 0.538400 0.787294 0.153 Uiso 1 1 calc R U . . .
H19K H 0.454824 0.518321 0.740965 0.153 Uiso 1 1 calc R U . . .
H19L H 0.438680 0.483906 0.796981 0.153 Uiso 1 1 calc R U . . .
N4 N 0.098(4) 0.5079(16) 0.2608(13) 0.22(2) Uani 1 1 d D . . . .
C193 C 0.132(3) 0.4962(15) 0.2153(15) 0.18(2) Uani 1 1 d D . . . .
C194 C 0.171(2) 0.4846(13) 0.1596(11) 0.111(10) Uani 1 1 d D . . . .
H19M H 0.185376 0.520391 0.140131 0.167 Uiso 1 1 calc R U . . .
H19N H 0.133325 0.465081 0.143927 0.167 Uiso 1 1 calc R U . . .
H19O H 0.219742 0.460308 0.156144 0.167 Uiso 1 1 calc R U . . .
N5 N 0.369(3) 0.4920(14) 0.5378(14) 0.179(16) Uani 1 1 d D . . . .
C195 C 0.324(2) 0.4816(13) 0.5130(14) 0.113(11) Uani 1 1 d D . . . .
C196 C 0.2711(18) 0.4694(11) 0.4812(10) 0.098(9) Uani 1 1 d D . . . .
H19P H 0.219306 0.491124 0.495100 0.147 Uiso 1 1 calc R U . . .
H19Q H 0.261224 0.428631 0.483237 0.147 Uiso 1 1 calc R U . . .
H19R H 0.296277 0.479972 0.443242 0.147 Uiso 1 1 calc R U . . .
N6 N 0.555(3) 1.1083(15) 0.1779(16) 0.217(16) Uani 1 1 d D U . . .
C197 C 0.532(3) 1.0738(16) 0.2115(18) 0.196(15) Uani 1 1 d D U . . .
C198 C 0.490(3) 1.0317(13) 0.2471(13) 0.149(12) Uani 1 1 d D U . . .
H19S H 0.502738 1.034031 0.281987 0.224 Uiso 1 1 calc R U . . .
H19T H 0.507794 0.994010 0.231016 0.224 Uiso 1 1 calc R U . . .
H19U H 0.431619 1.037853 0.252910 0.224 Uiso 1 1 calc R U . . .
N7 N -0.026(3) 0.619(2) 0.853(3) 0.140(16) Uani 0.5 1 d D U P . .
C199 C 0.043(3) 0.607(2) 0.848(2) 0.106(14) Uani 0.5 1 d D U P . .
C200 C 0.127(3) 0.596(2) 0.840(2) 0.095(12) Uani 0.5 1 d D U P . .
H20G H 0.155462 0.631467 0.830047 0.142 Uiso 0.5 1 calc R U P . .
H20H H 0.147524 0.568185 0.810643 0.142 Uiso 0.5 1 calc R U P . .
H20I H 0.136013 0.581016 0.873607 0.142 Uiso 0.5 1 calc R U P . .


_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
Zn1 O16 1.862(18) . ?
Zn1 O4 1.908(14) . ?
Zn1 O15 1.931(14) . ?
Zn1 O20 1.981(15) . ?
Zn2 O10 1.920(13) . ?
Zn2 O7 1.923(17) . ?
Zn2 O8 1.935(16) . ?
Zn2 O17 1.968(14) . ?
Mg1 O2 2.019(16) . ?
Mg1 O18 2.033(15) . ?
Mg1 O3 2.036(17) . ?
Mg1 O4 2.041(16) . ?
Mg1 O1 2.141(17) . ?
Mg1 N1 2.20(2) . ?
Mg2 O2 1.954(16) . ?
Mg2 O17 1.994(15) . ?
Mg2 O6 2.02(2) . ?
Mg2 O5 2.048(16) . ?
Mg2 O18 2.053(13) . ?
Mg2 H5 2.3(2) . ?
Mg2 H6 2.4(2) . ?
Mg3 O9 1.981(16) . ?
Mg3 O19 2.003(17) . ?
Mg3 O10 2.027(16) . ?
Mg3 O12 2.068(16) . ?
Mg3 O11 2.128(18) . ?
Mg3 N2 2.20(3) . ?
Mg4 O12 1.937(16) . ?
Mg4 O13 2.03(2) . ?
Mg4 O20 2.042(16) . ?
Mg4 O19 2.059(15) . ?
Mg4 O14 2.073(17) . ?
Mg4 H19 2.2(3) . ?
Mg4 H13 2.4(2) . ?
Mg5 O3 2.023(19) . ?
Mg5 O9 2.050(17) . ?
Mg5 O17 2.081(15) . ?
Mg5 O20 2.083(17) . ?
Mg5 O19 2.114(16) . ?
Mg5 O18 2.145(14) . ?
Mg5 H17 2.2(3) . ?
Mg5 H20 2.1(3) . ?
O17 H17 0.85(3) . ?
O18 H18 1.0000 . ?
O19 H19 0.85(3) . ?
O20 H20 0.85(3) . ?
O1 C1 1.41(3) . ?
O1 C45 1.50(3) . ?
O2 C12 1.40(3) . ?
O3 C23 1.39(3) . ?
O4 C34 1.41(3) . ?
C1 C6 1.39(3) . ?
C1 C2 1.40(3) . ?
C2 C3 1.43(3) . ?
C2 C44 1.48(3) . ?
C3 C4 1.45(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(4) . ?
C4 C7 1.50(4) . ?
C5 C6 1.41(3) . ?
C5 H5A 0.9500 . ?
C6 C11 1.58(3) . ?
C7 C8X 1.44(3) . ?
C7 C10 1.45(3) . ?
C7 C10X 1.45(3) . ?
C7 C8 1.46(3) . ?
C7 C9 1.71(5) . ?
C7 C9X 1.73(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.46(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.37(3) . ?
C12 C13 1.42(3) . ?
C13 C14 1.39(3) . ?
C14 C15 1.33(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.44(3) . ?
C15 C18 1.56(4) . ?
C16 C17 1.37(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.62(3) . ?
C18 C21 1.52(3) . ?
C18 C19X 1.52(3) . ?
C18 C19 1.52(3) . ?
C18 C21X 1.54(3) . ?
C18 C20X 1.62(5) . ?
C18 C20 1.64(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.48(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.35(3) . ?
C23 C24 1.47(3) . ?
C24 C25 1.36(3) . ?
C25 C26 1.44(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.35(4) . ?
C26 C29 1.52(4) . ?
C27 C28 1.39(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.54(3) . ?
C29 C32 1.48(4) . ?
C29 C30 1.52(3) . ?
C29 C31 1.55(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.51(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.42(3) . ?
C34 C39 1.44(3) . ?
C35 C36 1.39(3) . ?
C36 C37 1.55(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(4) . ?
C37 C40 1.46(4) . ?
C38 C39 1.39(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.50(4) . ?
C40 C42 1.41(4) . ?
C40 C43 1.56(4) . ?
C40 C41 1.59(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.50(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.50(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.50(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.51(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O5 C50 1.36(2) . ?
O5 H5 0.84(3) . ?
O6 C61 1.40(3) . ?
O6 H6 0.84(3) . ?
O7 C72 1.34(3) . ?
O8 C83 1.38(3) . ?
C50 C51 1.36(3) . ?
C50 C55 1.42(4) . ?
C51 C52 1.45(3) . ?
C51 C60 1.53(3) . ?
C52 C53 1.38(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.41(3) . ?
C53 C56 1.56(3) . ?
C54 C55 1.37(3) . ?
C54 H54 0.9500 . ?
C55 C93 1.53(4) . ?
C56 C58 1.44(4) . ?
C56 C57 1.53(4) . ?
C56 C59 1.56(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.51(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.34(3) . ?
C61 C62 1.47(3) . ?
C62 C63 1.36(3) . ?
C63 C64 1.30(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.47(3) . ?
C64 C67 1.52(3) . ?
C65 C66 1.36(3) . ?
C65 H65 0.9500 . ?
C66 C71 1.55(3) . ?
C67 C70 1.50(3) . ?
C67 C69 1.56(4) . ?
C67 C68 1.59(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.53(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C77 1.38(2) . ?
C72 C73 1.38(3) . ?
C73 C74 1.41(3) . ?
C74 C75 1.42(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.43(3) . ?
C75 C78 1.52(4) . ?
C76 C77 1.42(3) . ?
C76 H76 0.9500 . ?
C77 C82 1.55(4) . ?
C78 C79 1.63(4) . ?
C78 C81X 1.64(4) . ?
C78 C79X 1.64(4) . ?
C78 C81 1.65(4) . ?
C78 C80 1.65(5) . ?
C78 C80X 1.66(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C79X H79D 0.9800 . ?
C79X H79E 0.9800 . ?
C79X H79F 0.9800 . ?
C80X H80D 0.9800 . ?
C80X H80E 0.9800 . ?
C80X H80F 0.9800 . ?
C81X H81D 0.9800 . ?
C81X H81E 0.9800 . ?
C81X H81F 0.9800 . ?
C82 C84 1.54(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C88 1.38(3) . ?
C83 C84 1.38(3) . ?
C84 C85 1.42(3) . ?
C85 C86 1.40(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.41(3) . ?
C86 C89 1.50(4) . ?
C87 C88 1.42(3) . ?
C87 H87 0.9500 . ?
C88 C93 1.47(4) . ?
C89 C90 1.526(16) . ?
C89 C92 1.533(16) . ?
C89 C91 1.537(19) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
O9 C94 1.36(3) . ?
O10 C105 1.46(3) . ?
O11 C138 1.44(4) . ?
O11 C116 1.47(3) . ?
O12 C127 1.38(3) . ?
C94 C99 1.31(3) . ?
C94 C95 1.40(3) . ?
C95 C96 1.32(3) . ?
C95 C137 1.53(3) . ?
C96 C97 1.42(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.45(4) . ?
C97 C100 1.51(5) . ?
C98 C99 1.41(3) . ?
C98 H98 0.9500 . ?
C99 C104 1.60(4) . ?
C100 C103 1.51(4) . ?
C100 C102 1.53(5) . ?
C100 C101 1.57(5) . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C104 C106 1.58(4) . ?
C104 H10P 0.9900 . ?
C104 H10Q 0.9900 . ?
C105 C106 1.38(4) . ?
C105 C110 1.45(4) . ?
C106 C107 1.30(3) . ?
C107 C108 1.46(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.33(4) . ?
C108 C111 1.49(4) . ?
C109 C110 1.47(4) . ?
C109 H109 0.9500 . ?
C110 C115 1.41(4) . ?
C111 C113 1.50(5) . ?
C111 C13Y 1.51(5) . ?
C111 C114 1.55(3) . ?
C111 C112 1.55(3) . ?
C111 C12E 1.55(3) . ?
C111 C14Y 1.56(3) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C12E H12A 0.9800 . ?
C12E H12B 0.9800 . ?
C12E H12C 0.9800 . ?
C13Y H13A 0.9800 . ?
C13Y H13B 0.9800 . ?
C13Y H13C 0.9800 . ?
C14Y H14B 0.9800 . ?
C14Y H14C 0.9800 . ?
C14Y H14D 0.9800 . ?
C115 C117 1.55(3) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 C121 1.36(3) . ?
C116 C117 1.41(4) . ?
C117 C118 1.31(3) . ?
C118 C119 1.42(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.46(4) . ?
C119 C122 1.53(3) . ?
C120 C121 1.32(3) . ?
C120 H120 0.9500 . ?
C121 C126 1.56(4) . ?
C122 C123 1.44(3) . ?
C122 C12Z 1.44(3) . ?
C122 C12X 1.44(3) . ?
C122 C125 1.45(3) . ?
C122 C124 1.59(5) . ?
C122 C12Y 1.59(5) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C12X H12M 0.9800 . ?
C12X H12N 0.9800 . ?
C12X H12O 0.9800 . ?
C12Y H12P 0.9800 . ?
C12Y H12Q 0.9800 . ?
C12Y H12R 0.9800 . ?
C12Z H12S 0.9800 . ?
C12Z H12T 0.9800 . ?
C12Z H12U 0.9800 . ?
C126 C128 1.50(4) . ?
C126 H12V 0.9900 . ?
C126 H12W 0.9900 . ?
C127 C132 1.36(3) . ?
C127 C128 1.49(3) . ?
C128 C129 1.39(4) . ?
C129 C130 1.35(4) . ?
C129 H129 0.9500 . ?
C130 C131 1.36(3) . ?
C130 C133 1.54(3) . ?
C131 C132 1.41(3) . ?
C131 H131 0.9500 . ?
C132 C137 1.56(3) . ?
C133 C135 1.48(4) . ?
C133 C136 1.56(4) . ?
C133 C134 1.62(4) . ?
C134 H34X 0.9800 . ?
C134 H34Y 0.9800 . ?
C134 H34Z 0.9800 . ?
C135 H35X 0.9800 . ?
C135 H35Y 0.9800 . ?
C135 H35Z 0.9800 . ?
C136 H36X 0.9800 . ?
C136 H36Y 0.9800 . ?
C136 H36Z 0.9800 . ?
C137 H13D 0.9900 . ?
C137 H13E 0.9900 . ?
C138 C139 1.42(5) . ?
C138 H38X 0.9900 . ?
C138 H38Y 0.9900 . ?
C139 C140 1.49(5) . ?
C139 H39X 0.9900 . ?
C139 H39Y 0.9900 . ?
C140 C141 1.66(6) . ?
C140 H14E 0.9900 . ?
C140 H14F 0.9900 . ?
C141 C142 1.35(6) . ?
C141 H14G 0.9900 . ?
C141 H14H 0.9900 . ?
C142 H14I 0.9800 . ?
C142 H14J 0.9800 . ?
C142 H14K 0.9800 . ?
O13 C143 1.37(3) . ?
O13 H13 0.85(3) . ?
O14 C154 1.37(3) . ?
O14 H14 0.86(3) . ?
O15 C165 1.32(3) . ?
O16 C176 1.19(3) . ?
C143 C144 1.31(3) . ?
C143 C148 1.52(3) . ?
C144 C145 1.32(3) . ?
C144 C186 1.54(3) . ?
C145 C146 1.49(3) . ?
C145 H145 0.9500 . ?
C146 C147 1.36(3) . ?
C146 C149 1.55(4) . ?
C147 C148 1.38(3) . ?
C147 H147 0.9500 . ?
C148 C153 1.53(3) . ?
C149 C152 1.51(4) . ?
C149 C150 1.52(5) . ?
C149 C151 1.57(4) . ?
C150 H50X 0.9800 . ?
C150 H50Y 0.9800 . ?
C150 H50Z 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 C155 1.54(3) . ?
C153 H53X 0.9900 . ?
C153 H53Y 0.9900 . ?
C154 C155 1.38(3) . ?
C154 C159 1.43(3) . ?
C155 C156 1.37(3) . ?
C156 C157 1.39(3) . ?
C156 H156 0.9500 . ?
C157 C158 1.41(4) . ?
C157 C160 1.56(3) . ?
C158 C159 1.37(3) . ?
C158 H158 0.9500 . ?
C159 C164 1.48(3) . ?
C160 C16Z 1.47(3) . ?
C160 C16X 1.48(3) . ?
C160 C163 1.49(3) . ?
C160 C161 1.50(3) . ?
C160 C16Y 1.62(5) . ?
C160 C162 1.63(5) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C16X H16J 0.9800 . ?
C16X H16K 0.9800 . ?
C16X H16L 0.9800 . ?
C16Y H16M 0.9800 . ?
C16Y H16N 0.9800 . ?
C16Y H16O 0.9800 . ?
C16Z H16P 0.9800 . ?
C16Z H16Q 0.9800 . ?
C16Z H16R 0.9800 . ?
C164 C166 1.49(3) . ?
C164 H16S 0.9900 . ?
C164 H16T 0.9900 . ?
C165 C166 1.40(3) . ?
C165 C170 1.45(3) . ?
C166 C167 1.40(3) . ?
C167 C168 1.41(3) . ?
C167 H167 0.9500 . ?
C168 C169 1.47(3) . ?
C168 C171 1.60(4) . ?
C169 C170 1.38(3) . ?
C169 H169 0.9500 . ?
C170 C175 1.57(3) . ?
C171 C172 1.44(5) . ?
C171 C173 1.45(5) . ?
C171 C174 1.48(4) . ?
C172 H72X 0.9800 . ?
C172 H72Y 0.9800 . ?
C172 H72Z 0.9800 . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
C175 C177 1.48(3) . ?
C175 H17A 0.9900 . ?
C175 H17B 0.9900 . ?
C176 C181 1.45(3) . ?
C176 C177 1.64(3) . ?
C177 C178 1.42(4) . ?
C178 C179 1.33(3) . ?
C178 H178 0.9500 . ?
C179 C180 1.46(3) . ?
C179 C182 1.48(4) . ?
C180 C181 1.38(3) . ?
C180 H180 0.9500 . ?
C181 C186 1.53(3) . ?
C182 C185 1.48(4) . ?
C182 C184 1.56(4) . ?
C182 C183 1.60(4) . ?
C183 H83X 0.9800 . ?
C183 H84Y 0.9800 . ?
C183 H85Z 0.9800 . ?
C184 H18D 0.9800 . ?
C184 H18E 0.9800 . ?
C184 H18F 0.9800 . ?
C185 H18G 0.9800 . ?
C185 H18H 0.9800 . ?
C185 H18I 0.9800 . ?
C186 H18A 0.9900 . ?
C186 H18B 0.9900 . ?
N1 C187 1.10(3) . ?
C187 C188 1.55(4) . ?
C188 H18C 0.9800 . ?
C188 H18J 0.9800 . ?
C188 H18K 0.9800 . ?
N2 C189 1.13(3) . ?
C189 C190 1.47(4) . ?
C190 H19G 0.9800 . ?
C190 H19H 0.9800 . ?
C190 H19I 0.9800 . ?
N3 C191 1.17(2) . ?
C191 C192 1.41(3) . ?
C192 H19J 0.9800 . ?
C192 H19K 0.9800 . ?
C192 H19L 0.9800 . ?
N4 C193 1.18(2) . ?
C193 C194 1.42(3) . ?
C194 H19M 0.9800 . ?
C194 H19N 0.9800 . ?
C194 H19O 0.9800 . ?
N5 C195 1.18(2) . ?
C195 C196 1.42(3) . ?
C196 H19P 0.9800 . ?
C196 H19Q 0.9800 . ?
C196 H19R 0.9800 . ?
N6 C197 1.18(2) . ?
C197 C198 1.41(3) . ?
C198 H19S 0.9800 . ?
C198 H19T 0.9800 . ?
C198 H19U 0.9800 . ?
N7 C199 1.18(3) . ?
C199 C200 1.41(3) . ?
C200 H20G 0.9800 . ?
C200 H20H 0.9800 . ?
C200 H20I 0.9800 . ?

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
O16 Zn1 O4 118.2(5) . . ?
O16 Zn1 O15 100.0(7) . . ?
O4 Zn1 O15 129.3(6) . . ?
O16 Zn1 O20 104.3(7) . . ?
O4 Zn1 O20 108.2(6) . . ?
O15 Zn1 O20 91.7(6) . . ?
O10 Zn2 O7 117.1(6) . . ?
O10 Zn2 O8 131.5(7) . . ?
O7 Zn2 O8 104.2(7) . . ?
O10 Zn2 O17 103.8(6) . . ?
O7 Zn2 O17 100.7(6) . . ?
O8 Zn2 O17 91.8(6) . . ?
O2 Mg1 O18 83.4(6) . . ?
O2 Mg1 O3 89.6(6) . . ?
O18 Mg1 O3 80.5(7) . . ?
O2 Mg1 O4 174.7(7) . . ?
O18 Mg1 O4 95.1(6) . . ?
O3 Mg1 O4 95.2(5) . . ?
O2 Mg1 O1 86.1(6) . . ?
O18 Mg1 O1 96.4(7) . . ?
O3 Mg1 O1 175.0(7) . . ?
O4 Mg1 O1 89.0(6) . . ?
O2 Mg1 N1 88.8(7) . . ?
O18 Mg1 N1 169.5(7) . . ?
O3 Mg1 N1 92.4(8) . . ?
O4 Mg1 N1 93.2(7) . . ?
O1 Mg1 N1 90.2(7) . . ?
O2 Mg2 O17 110.1(8) . . ?
O2 Mg2 O6 150.6(8) . . ?
O17 Mg2 O6 99.3(7) . . ?
O2 Mg2 O5 94.7(7) . . ?
O17 Mg2 O5 89.7(6) . . ?
O6 Mg2 O5 86.1(8) . . ?
O2 Mg2 O18 84.5(6) . . ?
O17 Mg2 O18 86.1(6) . . ?
O6 Mg2 O18 97.0(7) . . ?
O5 Mg2 O18 175.2(8) . . ?
O2 Mg2 H5 111(2) . . ?
O17 Mg2 H5 72(4) . . ?
O6 Mg2 H5 78(3) . . ?
O5 Mg2 H5 21(3) . . ?
O18 Mg2 H5 157(4) . . ?
O2 Mg2 H6 170(4) . . ?
O17 Mg2 H6 79(4) . . ?
O6 Mg2 H6 20(4) . . ?
O5 Mg2 H6 89(2) . . ?
O18 Mg2 H6 93(2) . . ?
H5 Mg2 H6 75(3) . . ?
O9 Mg3 O19 80.8(7) . . ?
O9 Mg3 O10 94.1(6) . . ?
O19 Mg3 O10 99.1(6) . . ?
O9 Mg3 O12 90.4(6) . . ?
O19 Mg3 O12 80.9(6) . . ?
O10 Mg3 O12 175.4(7) . . ?
O9 Mg3 O11 178.7(9) . . ?
O19 Mg3 O11 98.0(8) . . ?
O10 Mg3 O11 86.5(7) . . ?
O12 Mg3 O11 89.0(7) . . ?
O9 Mg3 N2 93.3(8) . . ?
O19 Mg3 N2 169.3(7) . . ?
O10 Mg3 N2 90.1(6) . . ?
O12 Mg3 N2 90.3(6) . . ?
O11 Mg3 N2 87.9(8) . . ?
O12 Mg4 O13 145.6(8) . . ?
O12 Mg4 O20 113.8(8) . . ?
O13 Mg4 O20 99.7(7) . . ?
O12 Mg4 O19 82.7(6) . . ?
O13 Mg4 O19 92.4(7) . . ?
O20 Mg4 O19 85.5(6) . . ?
O12 Mg4 O14 103.3(6) . . ?
O13 Mg4 O14 85.6(7) . . ?
O20 Mg4 O14 87.2(6) . . ?
O19 Mg4 O14 171.9(6) . . ?
O12 Mg4 Mg3 42.3(5) . . ?
O13 Mg4 Mg3 128.2(5) . . ?
O20 Mg4 Mg3 97.4(6) . . ?
O19 Mg4 Mg3 40.9(5) . . ?
O14 Mg4 Mg3 143.9(5) . . ?
O12 Mg4 H19 92(7) . . ?
O13 Mg4 H19 73(5) . . ?
O20 Mg4 H19 100(6) . . ?
O19 Mg4 H19 23(3) . . ?
O14 Mg4 H19 158(4) . . ?
Mg3 Mg4 H19 56(5) . . ?
O12 Mg4 H13 165(4) . . ?
O13 Mg4 H13 21(4) . . ?
O20 Mg4 H13 79(4) . . ?
O19 Mg4 H13 91(5) . . ?
O14 Mg4 H13 85(5) . . ?
Mg3 Mg4 H13 131(5) . . ?
H19 Mg4 H13 77(7) . . ?
O3 Mg5 O9 104.1(8) . . ?
O3 Mg5 O17 90.5(6) . . ?
O9 Mg5 O17 97.0(6) . . ?
O3 Mg5 O20 98.3(6) . . ?
O9 Mg5 O20 92.1(6) . . ?
O17 Mg5 O20 165.5(8) . . ?
O3 Mg5 O19 178.4(6) . . ?
O9 Mg5 O19 76.6(7) . . ?
O17 Mg5 O19 88.1(6) . . ?
O20 Mg5 O19 83.0(6) . . ?
O3 Mg5 O18 78.2(7) . . ?
O9 Mg5 O18 177.4(7) . . ?
O17 Mg5 O18 81.6(5) . . ?
O20 Mg5 O18 88.9(6) . . ?
O19 Mg5 O18 101.1(7) . . ?
O3 Mg5 H17 74(6) . . ?
O9 Mg5 H17 85(7) . . ?
O17 Mg5 H17 23(3) . . ?
O20 Mg5 H17 171(3) . . ?
O19 Mg5 H17 104(6) . . ?
O18 Mg5 H17 94(7) . . ?
O3 Mg5 H20 80(5) . . ?
O9 Mg5 H20 82(7) . . ?
O17 Mg5 H20 170(3) . . ?
O20 Mg5 H20 23.6(17) . . ?
O19 Mg5 H20 101(5) . . ?
O18 Mg5 H20 100(7) . . ?
H17 Mg5 H20 148(3) . . ?
Zn2 O17 Mg2 120.7(8) . . ?
Zn2 O17 Mg5 125.3(7) . . ?
Mg2 O17 Mg5 97.6(7) . . ?
Zn2 O17 H17 107(10) . . ?
Mg2 O17 H17 116(10) . . ?
Mg5 O17 H17 86(10) . . ?
Mg1 O18 Mg2 94.0(6) . . ?
Mg1 O18 Mg5 98.0(7) . . ?
Mg2 O18 Mg5 93.9(6) . . ?
Mg1 O18 H18 121.4 . . ?
Mg2 O18 H18 121.4 . . ?
Mg5 O18 H18 121.4 . . ?
Mg3 O19 Mg4 96.8(6) . . ?
Mg3 O19 Mg5 98.8(8) . . ?
Mg4 O19 Mg5 94.6(6) . . ?
Mg3 O19 H19 122(10) . . ?
Mg4 O19 H19 89(10) . . ?
Mg5 O19 H19 138(10) . . ?
Zn1 O20 Mg4 120.9(9) . . ?
Zn1 O20 Mg5 116.4(7) . . ?
Mg4 O20 Mg5 96.0(7) . . ?
Zn1 O20 H20 103(10) . . ?
Mg4 O20 H20 133(10) . . ?
Mg5 O20 H20 77(10) . . ?
C1 O1 C45 110.8(16) . . ?
C1 O1 Mg1 115.9(15) . . ?
C45 O1 Mg1 130.1(11) . . ?
C12 O2 Mg2 134.0(13) . . ?
C12 O2 Mg1 125.9(13) . . ?
Mg2 O2 Mg1 97.5(7) . . ?
C23 O3 Mg5 140.1(13) . . ?
C23 O3 Mg1 117.6(12) . . ?
Mg5 O3 Mg1 101.9(10) . . ?
C34 O4 Zn1 128.2(12) . . ?
C34 O4 Mg1 113.5(12) . . ?
Zn1 O4 Mg1 114.0(7) . . ?
C6 C1 C2 123(2) . . ?
C6 C1 O1 117(2) . . ?
C2 C1 O1 119.5(18) . . ?
C1 C2 C3 116(2) . . ?
C1 C2 C44 123(2) . . ?
C3 C2 C44 121(2) . . ?
C2 C3 C4 123(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116(2) . . ?
C5 C4 C7 124(2) . . ?
C3 C4 C7 119(3) . . ?
C4 C5 C6 124(2) . . ?
C4 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C1 C6 C5 118(2) . . ?
C1 C6 C11 125(2) . . ?
C5 C6 C11 117(2) . . ?
C8X C7 C10X 117(3) . . ?
C10 C7 C8 115(3) . . ?
C8X C7 C4 115(3) . . ?
C10 C7 C4 114(3) . . ?
C10X C7 C4 111(3) . . ?
C8 C7 C4 108(3) . . ?
C10 C7 C9 106(2) . . ?
C8 C7 C9 105(2) . . ?
C4 C7 C9 107(2) . . ?
C8X C7 C9X 104(2) . . ?
C10X C7 C9X 103(2) . . ?
C4 C7 C9X 103(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 111(2) . . ?
C13 C11 H11A 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C17 C12 O2 121.7(18) . . ?
C17 C12 C13 121(2) . . ?
O2 C12 C13 117(2) . . ?
C14 C13 C12 114(2) . . ?
C14 C13 C11 121(2) . . ?
C12 C13 C11 124(2) . . ?
C15 C14 C13 124(2) . . ?
C15 C14 H14A 117.8 . . ?
C13 C14 H14A 117.8 . . ?
C14 C15 C16 121(2) . . ?
C14 C15 C18 125(2) . . ?
C16 C15 C18 114(3) . . ?
C17 C16 C15 116(3) . . ?
C17 C16 H16 122.2 . . ?
C15 C16 H16 122.2 . . ?
C12 C17 C16 123(2) . . ?
C12 C17 C22 122(2) . . ?
C16 C17 C22 116(2) . . ?
C21 C18 C19 115(3) . . ?
C19X C18 C21X 111(3) . . ?
C21 C18 C15 121(2) . . ?
C19X C18 C15 109(3) . . ?
C19 C18 C15 109(3) . . ?
C21X C18 C15 103(3) . . ?
C19X C18 C20X 109(3) . . ?
C21X C18 C20X 106(2) . . ?
C15 C18 C20X 118(3) . . ?
C21 C18 C20 106(2) . . ?
C19 C18 C20 104(2) . . ?
C15 C18 C20 99(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C24 C22 C17 113.8(18) . . ?
C24 C22 H22A 108.8 . . ?
C17 C22 H22A 108.8 . . ?
C24 C22 H22B 108.8 . . ?
C17 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C28 C23 O3 121(2) . . ?
C28 C23 C24 122(3) . . ?
O3 C23 C24 116.3(18) . . ?
C25 C24 C23 116(2) . . ?
C25 C24 C22 121(2) . . ?
C23 C24 C22 123(2) . . ?
C24 C25 C26 122(2) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 117(3) . . ?
C27 C26 C29 125(2) . . ?
C25 C26 C29 118(2) . . ?
C26 C27 C28 125(2) . . ?
C26 C27 H27 117.5 . . ?
C28 C27 H27 117.5 . . ?
C23 C28 C27 117(2) . . ?
C23 C28 C33 124(3) . . ?
C27 C28 C33 120(2) . . ?
C32 C29 C30 108(3) . . ?
C32 C29 C26 115(3) . . ?
C30 C29 C26 111(2) . . ?
C32 C29 C31 105(3) . . ?
C30 C29 C31 111(3) . . ?
C26 C29 C31 106(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 108.2(18) . . ?
C35 C33 H33A 110.1 . . ?
C28 C33 H33A 110.1 . . ?
C35 C33 H33B 110.1 . . ?
C28 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O4 C34 C35 121(2) . . ?
O4 C34 C39 117(2) . . ?
C35 C34 C39 121(2) . . ?
C36 C35 C34 115(2) . . ?
C36 C35 C33 122(3) . . ?
C34 C35 C33 123(2) . . ?
C35 C36 C37 127(3) . . ?
C35 C36 H36 116.3 . . ?
C37 C36 H36 116.3 . . ?
C38 C37 C40 138(3) . . ?
C38 C37 C36 109(3) . . ?
C40 C37 C36 113(3) . . ?
C37 C38 C39 128(2) . . ?
C37 C38 H38 115.9 . . ?
C39 C38 H38 115.9 . . ?
C38 C39 C34 119(3) . . ?
C38 C39 C44 118(2) . . ?
C34 C39 C44 123(2) . . ?
C42 C40 C37 117(3) . . ?
C42 C40 C43 110(2) . . ?
C37 C40 C43 102(2) . . ?
C42 C40 C41 109(3) . . ?
C37 C40 C41 108(2) . . ?
C43 C40 C41 110(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 108(2) . . ?
C2 C44 H44A 110.0 . . ?
C39 C44 H44A 110.0 . . ?
C2 C44 H44B 110.0 . . ?
C39 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O1 C45 C46 116(2) . . ?
O1 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
O1 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C47 C46 C45 114(2) . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 110(3) . . ?
C46 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 C49 109(3) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O5 Mg2 133.4(14) . . ?
C50 O5 H5 125(10) . . ?
Mg2 O5 H5 100(10) . . ?
C61 O6 Mg2 135.6(14) . . ?
C61 O6 H6 118(10) . . ?
Mg2 O6 H6 103(10) . . ?
C72 O7 Zn2 129.4(13) . . ?
C83 O8 Zn2 131.2(14) . . ?
O5 C50 C51 118(2) . . ?
O5 C50 C55 121(2) . . ?
C51 C50 C55 121(2) . . ?
C50 C51 C52 120(2) . . ?
C50 C51 C60 123.1(18) . . ?
C52 C51 C60 116(2) . . ?
C53 C52 C51 118(2) . . ?
C53 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
C52 C53 C54 121(2) . . ?
C52 C53 C56 117(2) . . ?
C54 C53 C56 123(2) . . ?
C55 C54 C53 121(2) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C50 118(3) . . ?
C54 C55 C93 120(2) . . ?
C50 C55 C93 120.7(19) . . ?
C58 C56 C57 111(3) . . ?
C58 C56 C53 108(2) . . ?
C57 C56 C53 109(2) . . ?
C58 C56 C59 110(3) . . ?
C57 C56 C59 108(3) . . ?
C53 C56 C59 111(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C51 112.0(18) . . ?
C62 C60 H60A 109.2 . . ?
C51 C60 H60A 109.2 . . ?
C62 C60 H60B 109.2 . . ?
C51 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C66 C61 O6 123(2) . . ?
C66 C61 C62 118(2) . . ?
O6 C61 C62 119(2) . . ?
C63 C62 C61 114(2) . . ?
C63 C62 C60 122.8(19) . . ?
C61 C62 C60 123(2) . . ?
C64 C63 C62 131(2) . . ?
C64 C63 H63 114.6 . . ?
C62 C63 H63 114.6 . . ?
C63 C64 C65 114(2) . . ?
C63 C64 C67 128(2) . . ?
C65 C64 C67 118(2) . . ?
C66 C65 C64 119(2) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C61 C66 C65 124(2) . . ?
C61 C66 C71 119(2) . . ?
C65 C66 C71 117(2) . . ?
C70 C67 C64 111(3) . . ?
C70 C67 C69 105(2) . . ?
C64 C67 C69 112(2) . . ?
C70 C67 C68 108(2) . . ?
C64 C67 C68 109(2) . . ?
C69 C67 C68 111(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C71 C66 109(2) . . ?
C73 C71 H71A 110.0 . . ?
C66 C71 H71A 110.0 . . ?
C73 C71 H71B 110.0 . . ?
C66 C71 H71B 110.0 . . ?
H71A C71 H71B 108.3 . . ?
O7 C72 C77 124(2) . . ?
O7 C72 C73 120(2) . . ?
C77 C72 C73 116(3) . . ?
C72 C73 C74 124(3) . . ?
C72 C73 C71 120(2) . . ?
C74 C73 C71 116(3) . . ?
C73 C74 C75 121(3) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C76 115(3) . . ?
C74 C75 C78 126(3) . . ?
C76 C75 C78 119(2) . . ?
C77 C76 C75 122(3) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C72 C77 C76 123(3) . . ?
C72 C77 C82 123(2) . . ?
C76 C77 C82 114(2) . . ?
C75 C78 C79 100(3) . . ?
C75 C78 C81X 110(3) . . ?
C75 C78 C79X 111(3) . . ?
C81X C78 C79X 114(4) . . ?
C75 C78 C81 110(3) . . ?
C79 C78 C81 115(4) . . ?
C75 C78 C80 112(3) . . ?
C79 C78 C80 111(3) . . ?
C81 C78 C80 108(2) . . ?
C75 C78 C80X 106(3) . . ?
C81X C78 C80X 108(3) . . ?
C79X C78 C80X 108(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C79X H79D 109.5 . . ?
C78 C79X H79E 109.5 . . ?
H79D C79X H79E 109.5 . . ?
C78 C79X H79F 109.5 . . ?
H79D C79X H79F 109.5 . . ?
H79E C79X H79F 109.5 . . ?
C78 C80X H80D 109.5 . . ?
C78 C80X H80E 109.5 . . ?
H80D C80X H80E 109.5 . . ?
C78 C80X H80F 109.5 . . ?
H80D C80X H80F 109.5 . . ?
H80E C80X H80F 109.5 . . ?
C78 C81X H81D 109.5 . . ?
C78 C81X H81E 109.5 . . ?
H81D C81X H81E 109.5 . . ?
C78 C81X H81F 109.5 . . ?
H81D C81X H81F 109.5 . . ?
H81E C81X H81F 109.5 . . ?
C84 C82 C77 113(2) . . ?
C84 C82 H82A 108.9 . . ?
C77 C82 H82A 108.9 . . ?
C84 C82 H82B 108.9 . . ?
C77 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
O8 C83 C88 117.0(19) . . ?
O8 C83 C84 119.9(19) . . ?
C88 C83 C84 123(2) . . ?
C83 C84 C85 118(2) . . ?
C83 C84 C82 125(2) . . ?
C85 C84 C82 117(3) . . ?
C86 C85 C84 122(3) . . ?
C86 C85 H85 118.9 . . ?
C84 C85 H85 118.9 . . ?
C85 C86 C87 117(3) . . ?
C85 C86 C89 123(2) . . ?
C87 C86 C89 119(2) . . ?
C86 C87 C88 121(3) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C83 C88 C87 118(3) . . ?
C83 C88 C93 124(2) . . ?
C87 C88 C93 117(2) . . ?
C86 C89 C90 114(3) . . ?
C86 C89 C92 105(3) . . ?
C90 C89 C92 98(3) . . ?
C86 C89 C91 114(2) . . ?
C90 C89 C91 114(3) . . ?
C92 C89 C91 111(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 C55 113(3) . . ?
C88 C93 H93A 108.9 . . ?
C55 C93 H93A 108.9 . . ?
C88 C93 H93B 108.9 . . ?
C55 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C94 O9 Mg3 121.8(11) . . ?
C94 O9 Mg5 136.4(11) . . ?
Mg3 O9 Mg5 101.7(9) . . ?
C105 O10 Zn2 116.8(12) . . ?
C105 O10 Mg3 118.6(12) . . ?
Zn2 O10 Mg3 119.3(7) . . ?
C138 O11 C116 119.3(19) . . ?
C138 O11 Mg3 123.6(15) . . ?
C116 O11 Mg3 113.6(16) . . ?
C127 O12 Mg4 140.8(14) . . ?
C127 O12 Mg3 116.2(15) . . ?
Mg4 O12 Mg3 98.6(6) . . ?
C99 C94 O9 123(2) . . ?
C99 C94 C95 116(3) . . ?
O9 C94 C95 121(2) . . ?
C96 C95 C94 122(3) . . ?
C96 C95 C137 118(2) . . ?
C94 C95 C137 120(3) . . ?
C95 C96 C97 124(3) . . ?
C95 C96 H96 118.2 . . ?
C97 C96 H96 118.2 . . ?
C96 C97 C98 115(3) . . ?
C96 C97 C100 124(3) . . ?
C98 C97 C100 121(3) . . ?
C99 C98 C97 116(3) . . ?
C99 C98 H98 121.8 . . ?
C97 C98 H98 121.8 . . ?
C94 C99 C98 127(3) . . ?
C94 C99 C104 119(3) . . ?
C98 C99 C104 114(2) . . ?
C103 C100 C97 116(3) . . ?
C103 C100 C102 116(3) . . ?
C97 C100 C102 108(3) . . ?
C103 C100 C101 103(3) . . ?
C97 C100 C101 107(3) . . ?
C102 C100 C101 105(3) . . ?
C100 C101 H10G 109.5 . . ?
C100 C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C100 C101 H10I 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C100 C102 H10J 109.5 . . ?
C100 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C100 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C100 C103 H10M 109.5 . . ?
C100 C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C100 C103 H10O 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C106 C104 C99 112.2(17) . . ?
C106 C104 H10P 109.2 . . ?
C99 C104 H10P 109.2 . . ?
C106 C104 H10Q 109.2 . . ?
C99 C104 H10Q 109.2 . . ?
H10P C104 H10Q 107.9 . . ?
C106 C105 C110 121(3) . . ?
C106 C105 O10 127(2) . . ?
C110 C105 O10 112(3) . . ?
C107 C106 C105 125(3) . . ?
C107 C106 C104 118(3) . . ?
C105 C106 C104 117(2) . . ?
C106 C107 C108 117(3) . . ?
C106 C107 H107 121.4 . . ?
C108 C107 H107 121.4 . . ?
C109 C108 C107 120(3) . . ?
C109 C108 C111 118(3) . . ?
C107 C108 C111 121(4) . . ?
C108 C109 C110 124(3) . . ?
C108 C109 H109 117.9 . . ?
C110 C109 H109 117.9 . . ?
C115 C110 C105 124(3) . . ?
C115 C110 C109 124(3) . . ?
C105 C110 C109 112(3) . . ?
C108 C111 C113 114(4) . . ?
C108 C111 C13Y 109(3) . . ?
C108 C111 C114 112(3) . . ?
C113 C111 C114 107(3) . . ?
C108 C111 C112 108(3) . . ?
C113 C111 C112 107(3) . . ?
C114 C111 C112 109(4) . . ?
C108 C111 C12E 119(3) . . ?
C13Y C111 C12E 105(3) . . ?
C108 C111 C14Y 111(4) . . ?
C13Y C111 C14Y 104(3) . . ?
C12E C111 C14Y 108(4) . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
C111 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C111 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C111 C12E H12A 109.5 . . ?
C111 C12E H12B 109.5 . . ?
H12A C12E H12B 109.5 . . ?
C111 C12E H12C 109.5 . . ?
H12A C12E H12C 109.5 . . ?
H12B C12E H12C 109.5 . . ?
C111 C13Y H13A 109.5 . . ?
C111 C13Y H13B 109.5 . . ?
H13A C13Y H13B 109.5 . . ?
C111 C13Y H13C 109.5 . . ?
H13A C13Y H13C 109.5 . . ?
H13B C13Y H13C 109.5 . . ?
C111 C14Y H14B 109.5 . . ?
C111 C14Y H14C 109.5 . . ?
H14B C14Y H14C 109.5 . . ?
C111 C14Y H14D 109.5 . . ?
H14B C14Y H14D 109.5 . . ?
H14C C14Y H14D 109.5 . . ?
C110 C115 C117 116(2) . . ?
C110 C115 H11L 108.3 . . ?
C117 C115 H11L 108.3 . . ?
C110 C115 H11M 108.3 . . ?
C117 C115 H11M 108.3 . . ?
H11L C115 H11M 107.4 . . ?
C121 C116 C117 123(2) . . ?
C121 C116 O11 119(2) . . ?
C117 C116 O11 117.5(19) . . ?
C118 C117 C116 111(2) . . ?
C118 C117 C115 124(3) . . ?
C116 C117 C115 123.9(18) . . ?
C117 C118 C119 131(3) . . ?
C117 C118 H118 114.3 . . ?
C119 C118 H118 114.3 . . ?
C118 C119 C120 113(2) . . ?
C118 C119 C122 124(2) . . ?
C120 C119 C122 123(2) . . ?
C121 C120 C119 117(2) . . ?
C121 C120 H120 121.5 . . ?
C119 C120 H120 121.5 . . ?
C120 C121 C116 124(3) . . ?
C120 C121 C126 119(2) . . ?
C116 C121 C126 117(2) . . ?
C12Z C122 C12X 114(4) . . ?
C123 C122 C125 114(3) . . ?
C123 C122 C119 116(3) . . ?
C12Z C122 C119 123(3) . . ?
C12X C122 C119 104(4) . . ?
C125 C122 C119 113(3) . . ?
C123 C122 C124 103(3) . . ?
C125 C122 C124 105(3) . . ?
C119 C122 C124 104(3) . . ?
C12Z C122 C12Y 104(3) . . ?
C12X C122 C12Y 103(3) . . ?
C119 C122 C12Y 107(3) . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C122 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C122 C125 H12J 109.5 . . ?
C122 C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C122 C125 H12L 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C122 C12X H12M 109.5 . . ?
C122 C12X H12N 109.5 . . ?
H12M C12X H12N 109.5 . . ?
C122 C12X H12O 109.5 . . ?
H12M C12X H12O 109.5 . . ?
H12N C12X H12O 109.5 . . ?
C122 C12Y H12P 109.5 . . ?
C122 C12Y H12Q 109.5 . . ?
H12P C12Y H12Q 109.5 . . ?
C122 C12Y H12R 109.5 . . ?
H12P C12Y H12R 109.5 . . ?
H12Q C12Y H12R 109.5 . . ?
C122 C12Z H12S 109.5 . . ?
C122 C12Z H12T 109.5 . . ?
H12S C12Z H12T 109.5 . . ?
C122 C12Z H12U 109.5 . . ?
H12S C12Z H12U 109.5 . . ?
H12T C12Z H12U 109.5 . . ?
C128 C126 C121 110(2) . . ?
C128 C126 H12V 109.7 . . ?
C121 C126 H12V 109.7 . . ?
C128 C126 H12W 109.7 . . ?
C121 C126 H12W 109.7 . . ?
H12V C126 H12W 108.2 . . ?
C132 C127 O12 122.4(19) . . ?
C132 C127 C128 120(2) . . ?
O12 C127 C128 117(2) . . ?
C129 C128 C127 113(2) . . ?
C129 C128 C126 128(2) . . ?
C127 C128 C126 118.2(19) . . ?
C130 C129 C128 129(2) . . ?
C130 C129 H129 115.6 . . ?
C128 C129 H129 115.6 . . ?
C129 C130 C131 114(2) . . ?
C129 C130 C133 125(2) . . ?
C131 C130 C133 121(2) . . ?
C130 C131 C132 125(2) . . ?
C130 C131 H131 117.4 . . ?
C132 C131 H131 117.4 . . ?
C127 C132 C131 118.5(19) . . ?
C127 C132 C137 120(2) . . ?
C131 C132 C137 121(2) . . ?
C135 C133 C130 117(2) . . ?
C135 C133 C136 114(2) . . ?
C130 C133 C136 106(3) . . ?
C135 C133 C134 107(3) . . ?
C130 C133 C134 108(2) . . ?
C136 C133 C134 104(2) . . ?
C133 C134 H34X 109.5 . . ?
C133 C134 H34Y 109.5 . . ?
H34X C134 H34Y 109.5 . . ?
C133 C134 H34Z 109.5 . . ?
H34X C134 H34Z 109.5 . . ?
H34Y C134 H34Z 109.5 . . ?
C133 C135 H35X 109.5 . . ?
C133 C135 H35Y 109.5 . . ?
H35X C135 H35Y 109.5 . . ?
C133 C135 H35Z 109.5 . . ?
H35X C135 H35Z 109.5 . . ?
H35Y C135 H35Z 109.5 . . ?
C133 C136 H36X 109.5 . . ?
C133 C136 H36Y 109.5 . . ?
H36X C136 H36Y 109.5 . . ?
C133 C136 H36Z 109.5 . . ?
H36X C136 H36Z 109.5 . . ?
H36Y C136 H36Z 109.5 . . ?
C95 C137 C132 112.7(18) . . ?
C95 C137 H13D 109.0 . . ?
C132 C137 H13D 109.0 . . ?
C95 C137 H13E 109.0 . . ?
C132 C137 H13E 109.0 . . ?
H13D C137 H13E 107.8 . . ?
C139 C138 O11 115(3) . . ?
C139 C138 H38X 108.5 . . ?
O11 C138 H38X 108.5 . . ?
C139 C138 H38Y 108.5 . . ?
O11 C138 H38Y 108.5 . . ?
H38X C138 H38Y 107.5 . . ?
C138 C139 C140 117(4) . . ?
C138 C139 H39X 108.2 . . ?
C140 C139 H39X 108.2 . . ?
C138 C139 H39Y 108.2 . . ?
C140 C139 H39Y 108.2 . . ?
H39X C139 H39Y 107.3 . . ?
C139 C140 C141 113(4) . . ?
C139 C140 H14E 109.1 . . ?
C141 C140 H14E 109.1 . . ?
C139 C140 H14F 109.1 . . ?
C141 C140 H14F 109.1 . . ?
H14E C140 H14F 107.8 . . ?
C142 C141 C140 129(4) . . ?
C142 C141 H14G 105.1 . . ?
C140 C141 H14G 105.1 . . ?
C142 C141 H14H 105.1 . . ?
C140 C141 H14H 105.1 . . ?
H14G C141 H14H 105.9 . . ?
C141 C142 H14I 109.5 . . ?
C141 C142 H14J 109.5 . . ?
H14I C142 H14J 109.5 . . ?
C141 C142 H14K 109.5 . . ?
H14I C142 H14K 109.5 . . ?
H14J C142 H14K 109.5 . . ?
C143 O13 Mg4 140.3(15) . . ?
C143 O13 H13 116(10) . . ?
Mg4 O13 H13 102(10) . . ?
C154 O14 Mg4 135.4(14) . . ?
C154 O14 H14 115(10) . . ?
Mg4 O14 H14 110(10) . . ?
C165 O15 Zn1 132.5(14) . . ?
C176 O16 Zn1 141.1(16) . . ?
C144 C143 O13 126(2) . . ?
C144 C143 C148 117(3) . . ?
O13 C143 C148 117(2) . . ?
C143 C144 C145 124(2) . . ?
C143 C144 C186 122(3) . . ?
C145 C144 C186 114(2) . . ?
C144 C145 C146 122(3) . . ?
C144 C145 H145 118.9 . . ?
C146 C145 H145 118.9 . . ?
C147 C146 C145 113(3) . . ?
C147 C146 C149 122(2) . . ?
C145 C146 C149 124(2) . . ?
C146 C147 C148 124(2) . . ?
C146 C147 H147 117.9 . . ?
C148 C147 H147 117.9 . . ?
C147 C148 C143 117(2) . . ?
C147 C148 C153 125(2) . . ?
C143 C148 C153 118(2) . . ?
C152 C149 C150 109(3) . . ?
C152 C149 C146 112(2) . . ?
C150 C149 C146 108(3) . . ?
C152 C149 C151 115(3) . . ?
C150 C149 C151 105(3) . . ?
C146 C149 C151 108(2) . . ?
C149 C150 H50X 109.5 . . ?
C149 C150 H50Y 109.5 . . ?
H50X C150 H50Y 109.5 . . ?
C149 C150 H50Z 109.5 . . ?
H50X C150 H50Z 109.5 . . ?
H50Y C150 H50Z 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C148 C153 C155 108.7(19) . . ?
C148 C153 H53X 109.9 . . ?
C155 C153 H53X 109.9 . . ?
C148 C153 H53Y 109.9 . . ?
C155 C153 H53Y 109.9 . . ?
H53X C153 H53Y 108.3 . . ?
O14 C154 C155 122(2) . . ?
O14 C154 C159 118(2) . . ?
C155 C154 C159 120(2) . . ?
C156 C155 C154 121(2) . . ?
C156 C155 C153 119(2) . . ?
C154 C155 C153 120(2) . . ?
C155 C156 C157 123(2) . . ?
C155 C156 H156 118.7 . . ?
C157 C156 H156 118.7 . . ?
C156 C157 C158 113(2) . . ?
C156 C157 C160 124(2) . . ?
C158 C157 C160 123(2) . . ?
C159 C158 C157 128(2) . . ?
C159 C158 H158 115.8 . . ?
C157 C158 H158 115.8 . . ?
C158 C159 C154 114(2) . . ?
C158 C159 C164 122(2) . . ?
C154 C159 C164 124(2) . . ?
C16Z C160 C16X 117(3) . . ?
C163 C160 C161 111(3) . . ?
C16Z C160 C157 114(3) . . ?
C16X C160 C157 107(3) . . ?
C163 C160 C157 114(2) . . ?
C161 C160 C157 111(2) . . ?
C16Z C160 C16Y 107(3) . . ?
C16X C160 C16Y 107(2) . . ?
C157 C160 C16Y 104(3) . . ?
C163 C160 C162 106(2) . . ?
C161 C160 C162 104(2) . . ?
C157 C160 C162 110(2) . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C160 C162 H16D 109.5 . . ?
C160 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C160 C163 H16G 109.5 . . ?
C160 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
C160 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C160 C16X H16J 109.5 . . ?
C160 C16X H16K 109.5 . . ?
H16J C16X H16K 109.5 . . ?
C160 C16X H16L 109.5 . . ?
H16J C16X H16L 109.5 . . ?
H16K C16X H16L 109.5 . . ?
C160 C16Y H16M 109.5 . . ?
C160 C16Y H16N 109.5 . . ?
H16M C16Y H16N 109.5 . . ?
C160 C16Y H16O 109.5 . . ?
H16M C16Y H16O 109.5 . . ?
H16N C16Y H16O 109.5 . . ?
C160 C16Z H16P 109.5 . . ?
C160 C16Z H16Q 109.5 . . ?
H16P C16Z H16Q 109.5 . . ?
C160 C16Z H16R 109.5 . . ?
H16P C16Z H16R 109.5 . . ?
H16Q C16Z H16R 109.5 . . ?
C159 C164 C166 111(2) . . ?
C159 C164 H16S 109.4 . . ?
C166 C164 H16S 109.4 . . ?
C159 C164 H16T 109.4 . . ?
C166 C164 H16T 109.4 . . ?
H16S C164 H16T 108.0 . . ?
O15 C165 C166 121(2) . . ?
O15 C165 C170 122.4(19) . . ?
C166 C165 C170 116(2) . . ?
C165 C166 C167 122(2) . . ?
C165 C166 C164 120(2) . . ?
C167 C166 C164 118(2) . . ?
C166 C167 C168 121(2) . . ?
C166 C167 H167 119.5 . . ?
C168 C167 H167 119.5 . . ?
C167 C168 C169 119(2) . . ?
C167 C168 C171 125(2) . . ?
C169 C168 C171 116(2) . . ?
C170 C169 C168 117(2) . . ?
C170 C169 H169 121.6 . . ?
C168 C169 H169 121.6 . . ?
C169 C170 C165 124(2) . . ?
C169 C170 C175 115.8(19) . . ?
C165 C170 C175 120(2) . . ?
C172 C171 C173 105(3) . . ?
C172 C171 C174 112(3) . . ?
C173 C171 C174 110(3) . . ?
C172 C171 C168 114(3) . . ?
C173 C171 C168 108(3) . . ?
C174 C171 C168 109(2) . . ?
C171 C172 H72X 109.5 . . ?
C171 C172 H72Y 109.5 . . ?
H72X C172 H72Y 109.5 . . ?
C171 C172 H72Z 109.5 . . ?
H72X C172 H72Z 109.5 . . ?
H72Y C172 H72Z 109.5 . . ?
C171 C173 H17D 109.5 . . ?
C171 C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C171 C174 H17G 109.5 . . ?
C171 C174 H17H 109.5 . . ?
H17G C174 H17H 109.5 . . ?
C171 C174 H17I 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
C177 C175 C170 111.9(19) . . ?
C177 C175 H17A 109.2 . . ?
C170 C175 H17A 109.2 . . ?
C177 C175 H17B 109.2 . . ?
C170 C175 H17B 109.2 . . ?
H17A C175 H17B 107.9 . . ?
O16 C176 C181 138(2) . . ?
O16 C176 C177 116(2) . . ?
C181 C176 C177 106(2) . . ?
C178 C177 C175 123(2) . . ?
C178 C177 C176 119(2) . . ?
C175 C177 C176 118(2) . . ?
C179 C178 C177 129(2) . . ?
C179 C178 H178 115.5 . . ?
C177 C178 H178 115.5 . . ?
C178 C179 C180 114(2) . . ?
C178 C179 C182 126(2) . . ?
C180 C179 C182 120(2) . . ?
C181 C180 C179 122(2) . . ?
C181 C180 H180 118.9 . . ?
C179 C180 H180 118.9 . . ?
C180 C181 C176 130(2) . . ?
C180 C181 C186 118(2) . . ?
C176 C181 C186 112(2) . . ?
C185 C182 C179 111(2) . . ?
C185 C182 C184 108(2) . . ?
C179 C182 C184 112(2) . . ?
C185 C182 C183 110(3) . . ?
C179 C182 C183 108(2) . . ?
C184 C182 C183 107(2) . . ?
C182 C183 H83X 109.5 . . ?
C182 C183 H84Y 109.5 . . ?
H83X C183 H84Y 109.5 . . ?
C182 C183 H85Z 109.5 . . ?
H83X C183 H85Z 109.5 . . ?
H84Y C183 H85Z 109.5 . . ?
C182 C184 H18D 109.5 . . ?
C182 C184 H18E 109.5 . . ?
H18D C184 H18E 109.5 . . ?
C182 C184 H18F 109.5 . . ?
H18D C184 H18F 109.5 . . ?
H18E C184 H18F 109.5 . . ?
C182 C185 H18G 109.5 . . ?
C182 C185 H18H 109.5 . . ?
H18G C185 H18H 109.5 . . ?
C182 C185 H18I 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
C181 C186 C144 111.4(16) . . ?
C181 C186 H18A 109.3 . . ?
C144 C186 H18A 109.3 . . ?
C181 C186 H18B 109.3 . . ?
C144 C186 H18B 109.3 . . ?
H18A C186 H18B 108.0 . . ?
C187 N1 Mg1 163.4(19) . . ?
N1 C187 C188 175(3) . . ?
C187 C188 H18C 109.5 . . ?
C187 C188 H18J 109.5 . . ?
H18C C188 H18J 109.5 . . ?
C187 C188 H18K 109.5 . . ?
H18C C188 H18K 109.5 . . ?
H18J C188 H18K 109.5 . . ?
C189 N2 Mg3 165(2) . . ?
N2 C189 C190 173(3) . . ?
C189 C190 H19G 109.5 . . ?
C189 C190 H19H 109.5 . . ?
H19G C190 H19H 109.5 . . ?
C189 C190 H19I 109.5 . . ?
H19G C190 H19I 109.5 . . ?
H19H C190 H19I 109.5 . . ?
N3 C191 C192 178(4) . . ?
C191 C192 H19J 109.5 . . ?
C191 C192 H19K 109.5 . . ?
H19J C192 H19K 109.5 . . ?
C191 C192 H19L 109.5 . . ?
H19J C192 H19L 109.5 . . ?
H19K C192 H19L 109.5 . . ?
N4 C193 C194 177(6) . . ?
C193 C194 H19M 109.5 . . ?
C193 C194 H19N 109.5 . . ?
H19M C194 H19N 109.5 . . ?
C193 C194 H19O 109.5 . . ?
H19M C194 H19O 109.5 . . ?
H19N C194 H19O 109.5 . . ?
N5 C195 C196 178(4) . . ?
C195 C196 H19P 109.5 . . ?
C195 C196 H19Q 109.5 . . ?
H19P C196 H19Q 109.5 . . ?
C195 C196 H19R 109.5 . . ?
H19P C196 H19R 109.5 . . ?
H19Q C196 H19R 109.5 . . ?
N6 C197 C198 168(6) . . ?
C197 C198 H19S 109.5 . . ?
C197 C198 H19T 109.5 . . ?
H19S C198 H19T 109.5 . . ?
C197 C198 H19U 109.5 . . ?
H19S C198 H19U 109.5 . . ?
H19T C198 H19U 109.5 . . ?
N7 C199 C200 177(6) . . ?
C199 C200 H20G 109.5 . . ?
C199 C200 H20H 109.5 . . ?
H20G C200 H20H 109.5 . . ?
C199 C200 H20I 109.5 . . ?
H20G C200 H20I 109.5 . . ?
H20H C200 H20I 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
C45 O1 C1 C6 -111(2) . . . . ?
Mg1 O1 C1 C6 88(2) . . . . ?
C45 O1 C1 C2 81(3) . . . . ?
Mg1 O1 C1 C2 -81(2) . . . . ?
C6 C1 C2 C3 13(4) . . . . ?
O1 C1 C2 C3 -179(2) . . . . ?
C6 C1 C2 C44 -172(2) . . . . ?
O1 C1 C2 C44 -4(4) . . . . ?
C1 C2 C3 C4 -9(4) . . . . ?
C44 C2 C3 C4 175(3) . . . . ?
C2 C3 C4 C5 7(4) . . . . ?
C2 C3 C4 C7 175(3) . . . . ?
C3 C4 C5 C6 -7(4) . . . . ?
C7 C4 C5 C6 -175(3) . . . . ?
C2 C1 C6 C5 -13(4) . . . . ?
O1 C1 C6 C5 178(2) . . . . ?
C2 C1 C6 C11 171(2) . . . . ?
O1 C1 C6 C11 2(4) . . . . ?
C4 C5 C6 C1 10(4) . . . . ?
C4 C5 C6 C11 -174(3) . . . . ?
C5 C4 C7 C8X -172(4) . . . . ?
C3 C4 C7 C8X 21(4) . . . . ?
C5 C4 C7 C10 -19(5) . . . . ?
C3 C4 C7 C10 174(3) . . . . ?
C5 C4 C7 C10X 51(5) . . . . ?
C3 C4 C7 C10X -116(4) . . . . ?
C5 C4 C7 C8 112(4) . . . . ?
C3 C4 C7 C8 -56(4) . . . . ?
C5 C4 C7 C9 -136(3) . . . . ?
C3 C4 C7 C9 57(4) . . . . ?
C5 C4 C7 C9X -58(4) . . . . ?
C3 C4 C7 C9X 134(3) . . . . ?
C1 C6 C11 C13 -98(3) . . . . ?
C5 C6 C11 C13 86(3) . . . . ?
Mg2 O2 C12 C17 -74(3) . . . . ?
Mg1 O2 C12 C17 83(2) . . . . ?
Mg2 O2 C12 C13 112(2) . . . . ?
Mg1 O2 C12 C13 -91(2) . . . . ?
C17 C12 C13 C14 10(3) . . . . ?
O2 C12 C13 C14 -176(2) . . . . ?
C17 C12 C13 C11 -173(2) . . . . ?
O2 C12 C13 C11 1(3) . . . . ?
C6 C11 C13 C14 -96(3) . . . . ?
C6 C11 C13 C12 87(3) . . . . ?
C12 C13 C14 C15 -4(4) . . . . ?
C11 C13 C14 C15 179(3) . . . . ?
C13 C14 C15 C16 -1(5) . . . . ?
C13 C14 C15 C18 175(3) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C18 C15 C16 C17 -176(2) . . . . ?
O2 C12 C17 C16 175(2) . . . . ?
C13 C12 C17 C16 -12(3) . . . . ?
O2 C12 C17 C22 -2(3) . . . . ?
C13 C12 C17 C22 172(2) . . . . ?
C15 C16 C17 C12 6(4) . . . . ?
C15 C16 C17 C22 -177(2) . . . . ?
C14 C15 C18 C21 180(4) . . . . ?
C16 C15 C18 C21 -4(5) . . . . ?
C14 C15 C18 C19X 3(5) . . . . ?
C16 C15 C18 C19X 180(4) . . . . ?
C14 C15 C18 C19 -44(5) . . . . ?
C16 C15 C18 C19 132(3) . . . . ?
C14 C15 C18 C21X -115(4) . . . . ?
C16 C15 C18 C21X 61(4) . . . . ?
C14 C15 C18 C20X 129(4) . . . . ?
C16 C15 C18 C20X -55(4) . . . . ?
C14 C15 C18 C20 65(4) . . . . ?
C16 C15 C18 C20 -119(3) . . . . ?
C12 C17 C22 C24 -88(3) . . . . ?
C16 C17 C22 C24 95(3) . . . . ?
Mg5 O3 C23 C28 -88(2) . . . . ?
Mg1 O3 C23 C28 83(2) . . . . ?
Mg5 O3 C23 C24 101(2) . . . . ?
Mg1 O3 C23 C24 -88.5(18) . . . . ?
C28 C23 C24 C25 9(3) . . . . ?
O3 C23 C24 C25 179.8(17) . . . . ?
C28 C23 C24 C22 -174(2) . . . . ?
O3 C23 C24 C22 -3(3) . . . . ?
C17 C22 C24 C25 -86(3) . . . . ?
C17 C22 C24 C23 96(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C22 C24 C25 C26 -180(2) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C24 C25 C26 C29 -179(2) . . . . ?
C25 C26 C27 C28 3(4) . . . . ?
C29 C26 C27 C28 179(2) . . . . ?
O3 C23 C28 C27 -179.6(18) . . . . ?
C24 C23 C28 C27 -9(3) . . . . ?
O3 C23 C28 C33 0(3) . . . . ?
C24 C23 C28 C33 171.0(18) . . . . ?
C26 C27 C28 C23 3(3) . . . . ?
C26 C27 C28 C33 -177(2) . . . . ?
C27 C26 C29 C32 4(4) . . . . ?
C25 C26 C29 C32 180(2) . . . . ?
C27 C26 C29 C30 -119(3) . . . . ?
C25 C26 C29 C30 57(3) . . . . ?
C27 C26 C29 C31 120(3) . . . . ?
C25 C26 C29 C31 -64(3) . . . . ?
C23 C28 C33 C35 -95(2) . . . . ?
C27 C28 C33 C35 85(3) . . . . ?
Zn1 O4 C34 C35 73(3) . . . . ?
Mg1 O4 C34 C35 -82(2) . . . . ?
Zn1 O4 C34 C39 -116.6(17) . . . . ?
Mg1 O4 C34 C39 89(2) . . . . ?
O4 C34 C35 C36 177(2) . . . . ?
C39 C34 C35 C36 6(3) . . . . ?
O4 C34 C35 C33 0(3) . . . . ?
C39 C34 C35 C33 -170(2) . . . . ?
C28 C33 C35 C36 -80(3) . . . . ?
C28 C33 C35 C34 96(3) . . . . ?
C34 C35 C36 C37 -4(4) . . . . ?
C33 C35 C36 C37 173(2) . . . . ?
C35 C36 C37 C38 2(4) . . . . ?
C35 C36 C37 C40 -176(3) . . . . ?
C40 C37 C38 C39 174(3) . . . . ?
C36 C37 C38 C39 -2(4) . . . . ?
C37 C38 C39 C34 5(4) . . . . ?
C37 C38 C39 C44 -174(2) . . . . ?
O4 C34 C39 C38 -178(2) . . . . ?
C35 C34 C39 C38 -7(3) . . . . ?
O4 C34 C39 C44 1(3) . . . . ?
C35 C34 C39 C44 172(2) . . . . ?
C38 C37 C40 C42 -129(4) . . . . ?
C36 C37 C40 C42 48(3) . . . . ?
C38 C37 C40 C43 -9(4) . . . . ?
C36 C37 C40 C43 168(2) . . . . ?
C38 C37 C40 C41 107(4) . . . . ?
C36 C37 C40 C41 -77(3) . . . . ?
C1 C2 C44 C39 98(3) . . . . ?
C3 C2 C44 C39 -86(3) . . . . ?
C38 C39 C44 C2 81(3) . . . . ?
C34 C39 C44 C2 -98(3) . . . . ?
C1 O1 C45 C46 121.1(19) . . . . ?
Mg1 O1 C45 C46 -81(2) . . . . ?
O1 C45 C46 C47 -176.9(17) . . . . ?
C45 C46 C47 C48 -167.5(19) . . . . ?
C46 C47 C48 C49 -174.7(18) . . . . ?
Mg2 O5 C50 C51 -38(3) . . . . ?
Mg2 O5 C50 C55 149(2) . . . . ?
O5 C50 C51 C52 -179.6(19) . . . . ?
C55 C50 C51 C52 -7(4) . . . . ?
O5 C50 C51 C60 7(3) . . . . ?
C55 C50 C51 C60 -180(2) . . . . ?
C50 C51 C52 C53 7(3) . . . . ?
C60 C51 C52 C53 -179(2) . . . . ?
C51 C52 C53 C54 -2(4) . . . . ?
C51 C52 C53 C56 177(2) . . . . ?
C52 C53 C54 C55 -4(4) . . . . ?
C56 C53 C54 C55 177(3) . . . . ?
C53 C54 C55 C50 4(4) . . . . ?
C53 C54 C55 C93 173(3) . . . . ?
O5 C50 C55 C54 174(2) . . . . ?
C51 C50 C55 C54 1(4) . . . . ?
O5 C50 C55 C93 5(4) . . . . ?
C51 C50 C55 C93 -168(3) . . . . ?
C52 C53 C56 C58 57(4) . . . . ?
C54 C53 C56 C58 -123(3) . . . . ?
C52 C53 C56 C57 -64(3) . . . . ?
C54 C53 C56 C57 115(3) . . . . ?
C52 C53 C56 C59 178(3) . . . . ?
C54 C53 C56 C59 -3(4) . . . . ?
C50 C51 C60 C62 -86(3) . . . . ?
C52 C51 C60 C62 100(2) . . . . ?
Mg2 O6 C61 C66 177(2) . . . . ?
Mg2 O6 C61 C62 -1(4) . . . . ?
C66 C61 C62 C63 -1(3) . . . . ?
O6 C61 C62 C63 176(2) . . . . ?
C66 C61 C62 C60 179(2) . . . . ?
O6 C61 C62 C60 -3(4) . . . . ?
C51 C60 C62 C63 -80(3) . . . . ?
C51 C60 C62 C61 99(3) . . . . ?
C61 C62 C63 C64 4(4) . . . . ?
C60 C62 C63 C64 -177(2) . . . . ?
C62 C63 C64 C65 -5(4) . . . . ?
C62 C63 C64 C67 179(3) . . . . ?
C63 C64 C65 C66 4(4) . . . . ?
C67 C64 C65 C66 -179(3) . . . . ?
O6 C61 C66 C65 -176(3) . . . . ?
C62 C61 C66 C65 1(4) . . . . ?
O6 C61 C66 C71 -2(4) . . . . ?
C62 C61 C66 C71 175(2) . . . . ?
C64 C65 C66 C61 -2(4) . . . . ?
C64 C65 C66 C71 -176(3) . . . . ?
C63 C64 C67 C70 12(4) . . . . ?
C65 C64 C67 C70 -164(3) . . . . ?
C63 C64 C67 C69 130(3) . . . . ?
C65 C64 C67 C69 -46(4) . . . . ?
C63 C64 C67 C68 -107(3) . . . . ?
C65 C64 C67 C68 77(3) . . . . ?
C61 C66 C71 C73 -91(3) . . . . ?
C65 C66 C71 C73 83(3) . . . . ?
Zn2 O7 C72 C77 -1(3) . . . . ?
Zn2 O7 C72 C73 177.9(15) . . . . ?
O7 C72 C73 C74 180(2) . . . . ?
C77 C72 C73 C74 -1(3) . . . . ?
O7 C72 C73 C71 4(3) . . . . ?
C77 C72 C73 C71 -176(2) . . . . ?
C66 C71 C73 C72 85(3) . . . . ?
C66 C71 C73 C74 -91(3) . . . . ?
C72 C73 C74 C75 1(4) . . . . ?
C71 C73 C74 C75 176(2) . . . . ?
C73 C74 C75 C76 -2(4) . . . . ?
C73 C74 C75 C78 -179(3) . . . . ?
C74 C75 C76 C77 4(4) . . . . ?
C78 C75 C76 C77 -179(2) . . . . ?
O7 C72 C77 C76 -178(2) . . . . ?
C73 C72 C77 C76 3(3) . . . . ?
O7 C72 C77 C82 -9(4) . . . . ?
C73 C72 C77 C82 172(2) . . . . ?
C75 C76 C77 C72 -5(4) . . . . ?
C75 C76 C77 C82 -174(2) . . . . ?
C74 C75 C78 C79 -64(4) . . . . ?
C76 C75 C78 C79 120(3) . . . . ?
C74 C75 C78 C81X 116(4) . . . . ?
C76 C75 C78 C81X -60(4) . . . . ?
C74 C75 C78 C79X -117(4) . . . . ?
C76 C75 C78 C79X 67(4) . . . . ?
C74 C75 C78 C81 175(3) . . . . ?
C76 C75 C78 C81 -2(4) . . . . ?
C74 C75 C78 C80 54(4) . . . . ?
C76 C75 C78 C80 -122(3) . . . . ?
C74 C75 C78 C80X -1(4) . . . . ?
C76 C75 C78 C80X -177(3) . . . . ?
C72 C77 C82 C84 -82(3) . . . . ?
C76 C77 C82 C84 88(2) . . . . ?
Zn2 O8 C83 C88 167(2) . . . . ?
Zn2 O8 C83 C84 -8(4) . . . . ?
O8 C83 C84 C85 176(3) . . . . ?
C88 C83 C84 C85 1(5) . . . . ?
O8 C83 C84 C82 -2(5) . . . . ?
C88 C83 C84 C82 -176(3) . . . . ?
C77 C82 C84 C83 97(4) . . . . ?
C77 C82 C84 C85 -80(3) . . . . ?
C83 C84 C85 C86 1(5) . . . . ?
C82 C84 C85 C86 179(3) . . . . ?
C84 C85 C86 C87 -3(5) . . . . ?
C84 C85 C86 C89 -179(3) . . . . ?
C85 C86 C87 C88 3(5) . . . . ?
C89 C86 C87 C88 179(3) . . . . ?
O8 C83 C88 C87 -176(3) . . . . ?
C84 C83 C88 C87 -1(5) . . . . ?
O8 C83 C88 C93 1(5) . . . . ?
C84 C83 C88 C93 176(3) . . . . ?
C86 C87 C88 C83 -1(5) . . . . ?
C86 C87 C88 C93 -178(3) . . . . ?
C85 C86 C89 C90 0(5) . . . . ?
C87 C86 C89 C90 -176(4) . . . . ?
C85 C86 C89 C92 -106(4) . . . . ?
C87 C86 C89 C92 78(4) . . . . ?
C85 C86 C89 C91 133(4) . . . . ?
C87 C86 C89 C91 -43(4) . . . . ?
C83 C88 C93 C55 -95(4) . . . . ?
C87 C88 C93 C55 82(4) . . . . ?
C54 C55 C93 C88 -95(3) . . . . ?
C50 C55 C93 C88 73(3) . . . . ?
Mg3 O9 C94 C99 86(2) . . . . ?
Mg5 O9 C94 C99 -89(2) . . . . ?
Mg3 O9 C94 C95 -87.0(19) . . . . ?
Mg5 O9 C94 C95 98(2) . . . . ?
C99 C94 C95 C96 7(3) . . . . ?
O9 C94 C95 C96 -179.5(18) . . . . ?
C99 C94 C95 C137 -171.5(18) . . . . ?
O9 C94 C95 C137 2(3) . . . . ?
C94 C95 C96 C97 -8(3) . . . . ?
C137 C95 C96 C97 171(2) . . . . ?
C95 C96 C97 C98 4(3) . . . . ?
C95 C96 C97 C100 -179(2) . . . . ?
C96 C97 C98 C99 1(3) . . . . ?
C100 C97 C98 C99 -177(2) . . . . ?
O9 C94 C99 C98 -175.9(18) . . . . ?
C95 C94 C99 C98 -2(3) . . . . ?
O9 C94 C99 C104 -1(3) . . . . ?
C95 C94 C99 C104 172.2(17) . . . . ?
C97 C98 C99 C94 -1(3) . . . . ?
C97 C98 C99 C104 -176.1(19) . . . . ?
C96 C97 C100 C103 179(2) . . . . ?
C98 C97 C100 C103 -4(4) . . . . ?
C96 C97 C100 C102 -49(4) . . . . ?
C98 C97 C100 C102 128(3) . . . . ?
C96 C97 C100 C101 64(3) . . . . ?
C98 C97 C100 C101 -119(3) . . . . ?
C94 C99 C104 C106 -96(3) . . . . ?
C98 C99 C104 C106 79(3) . . . . ?
Zn2 O10 C105 C106 77(2) . . . . ?
Mg3 O10 C105 C106 -77(2) . . . . ?
Zn2 O10 C105 C110 -112.3(16) . . . . ?
Mg3 O10 C105 C110 93.4(18) . . . . ?
C110 C105 C106 C107 5(4) . . . . ?
O10 C105 C106 C107 175(2) . . . . ?
C110 C105 C106 C104 -171.3(19) . . . . ?
O10 C105 C106 C104 -1(3) . . . . ?
C99 C104 C106 C107 -80(3) . . . . ?
C99 C104 C106 C105 97(3) . . . . ?
C105 C106 C107 C108 -1(3) . . . . ?
C104 C106 C107 C108 175(2) . . . . ?
C106 C107 C108 C109 -4(4) . . . . ?
C106 C107 C108 C111 -176(2) . . . . ?
C107 C108 C109 C110 5(4) . . . . ?
C111 C108 C109 C110 178(2) . . . . ?
C106 C105 C110 C115 173(2) . . . . ?
O10 C105 C110 C115 2(3) . . . . ?
C106 C105 C110 C109 -4(3) . . . . ?
O10 C105 C110 C109 -175.1(17) . . . . ?
C108 C109 C110 C115 -179(3) . . . . ?
C108 C109 C110 C105 -1(4) . . . . ?
C109 C108 C111 C113 -169(3) . . . . ?
C107 C108 C111 C113 3(4) . . . . ?
C109 C108 C111 C13Y 152(4) . . . . ?
C107 C108 C111 C13Y -36(4) . . . . ?
C109 C108 C111 C114 70(5) . . . . ?
C107 C108 C111 C114 -118(4) . . . . ?
C109 C108 C111 C112 -50(4) . . . . ?
C107 C108 C111 C112 122(4) . . . . ?
C109 C108 C111 C12E -87(5) . . . . ?
C107 C108 C111 C12E 85(5) . . . . ?
C109 C108 C111 C14Y 38(4) . . . . ?
C107 C108 C111 C14Y -150(4) . . . . ?
C105 C110 C115 C117 -96(3) . . . . ?
C109 C110 C115 C117 81(3) . . . . ?
C138 O11 C116 C121 -106(3) . . . . ?
Mg3 O11 C116 C121 94(2) . . . . ?
C138 O11 C116 C117 65(3) . . . . ?
Mg3 O11 C116 C117 -94(2) . . . . ?
C121 C116 C117 C118 -2(4) . . . . ?
O11 C116 C117 C118 -173(2) . . . . ?
C121 C116 C117 C115 -168(3) . . . . ?
O11 C116 C117 C115 20(4) . . . . ?
C110 C115 C117 C118 -82(3) . . . . ?
C110 C115 C117 C116 83(4) . . . . ?
C116 C117 C118 C119 -3(5) . . . . ?
C115 C117 C118 C119 163(3) . . . . ?
C117 C118 C119 C120 10(5) . . . . ?
C117 C118 C119 C122 -177(3) . . . . ?
C118 C119 C120 C121 -11(4) . . . . ?
C122 C119 C120 C121 176(3) . . . . ?
C119 C120 C121 C116 7(4) . . . . ?
C119 C120 C121 C126 -171(3) . . . . ?
C117 C116 C121 C120 -1(5) . . . . ?
O11 C116 C121 C120 171(3) . . . . ?
C117 C116 C121 C126 178(3) . . . . ?
O11 C116 C121 C126 -11(4) . . . . ?
C118 C119 C122 C123 -174(4) . . . . ?
C120 C119 C122 C123 -1(5) . . . . ?
C118 C119 C122 C12Z 10(6) . . . . ?
C120 C119 C122 C12Z -177(5) . . . . ?
C118 C119 C122 C12X -122(4) . . . . ?
C120 C119 C122 C12X 51(5) . . . . ?
C118 C119 C122 C125 -40(5) . . . . ?
C120 C119 C122 C125 133(4) . . . . ?
C118 C119 C122 C124 73(4) . . . . ?
C120 C119 C122 C124 -115(3) . . . . ?
C118 C119 C122 C12Y 130(4) . . . . ?
C120 C119 C122 C12Y -58(4) . . . . ?
C120 C121 C126 C128 81(3) . . . . ?
C116 C121 C126 C128 -97(3) . . . . ?
Mg4 O12 C127 C132 -63(4) . . . . ?
Mg3 O12 C127 C132 87(2) . . . . ?
Mg4 O12 C127 C128 122(2) . . . . ?
Mg3 O12 C127 C128 -88(2) . . . . ?
C132 C127 C128 C129 1(4) . . . . ?
O12 C127 C128 C129 176(2) . . . . ?
C132 C127 C128 C126 -173(2) . . . . ?
O12 C127 C128 C126 2(4) . . . . ?
C121 C126 C128 C129 -70(3) . . . . ?
C121 C126 C128 C127 103(3) . . . . ?
C127 C128 C129 C130 -3(4) . . . . ?
C126 C128 C129 C130 171(3) . . . . ?
C128 C129 C130 C131 3(4) . . . . ?
C128 C129 C130 C133 -178(3) . . . . ?
C129 C130 C131 C132 -1(4) . . . . ?
C133 C130 C131 C132 179(2) . . . . ?
O12 C127 C132 C131 -175(2) . . . . ?
C128 C127 C132 C131 0(4) . . . . ?
O12 C127 C132 C137 -3(4) . . . . ?
C128 C127 C132 C137 172(2) . . . . ?
C130 C131 C132 C127 0(4) . . . . ?
C130 C131 C132 C137 -172(2) . . . . ?
C129 C130 C133 C135 158(3) . . . . ?
C131 C130 C133 C135 -23(4) . . . . ?
C129 C130 C133 C136 -73(3) . . . . ?
C131 C130 C133 C136 106(3) . . . . ?
C129 C130 C133 C134 38(4) . . . . ?
C131 C130 C133 C134 -143(3) . . . . ?
C96 C95 C137 C132 -86(3) . . . . ?
C94 C95 C137 C132 92(2) . . . . ?
C127 C132 C137 C95 -95(3) . . . . ?
C131 C132 C137 C95 76(3) . . . . ?
C116 O11 C138 C139 92(3) . . . . ?
Mg3 O11 C138 C139 -111(3) . . . . ?
O11 C138 C139 C140 179(3) . . . . ?
C138 C139 C140 C141 53(5) . . . . ?
C139 C140 C141 C142 46(7) . . . . ?
O4 Zn1 O16 C176 -79(2) . . . . ?
O15 Zn1 O16 C176 66.9(19) . . . . ?
O20 Zn1 O16 C176 161.2(19) . . . . ?
Mg4 O13 C143 C144 -173.7(17) . . . . ?
Mg4 O13 C143 C148 16(3) . . . . ?
O13 C143 C144 C145 -174(2) . . . . ?
C148 C143 C144 C145 -3(3) . . . . ?
O13 C143 C144 C186 6(3) . . . . ?
C148 C143 C144 C186 176.6(18) . . . . ?
C143 C144 C145 C146 9(4) . . . . ?
C186 C144 C145 C146 -171.4(19) . . . . ?
C144 C145 C146 C147 -13(3) . . . . ?
C144 C145 C146 C149 175(2) . . . . ?
C145 C146 C147 C148 14(3) . . . . ?
C149 C146 C147 C148 -174(2) . . . . ?
C146 C147 C148 C143 -10(3) . . . . ?
C146 C147 C148 C153 169(2) . . . . ?
C144 C143 C148 C147 4(3) . . . . ?
O13 C143 C148 C147 175(2) . . . . ?
C144 C143 C148 C153 -175(2) . . . . ?
O13 C143 C148 C153 -4(3) . . . . ?
C147 C146 C149 C152 178(3) . . . . ?
C145 C146 C149 C152 -11(4) . . . . ?
C147 C146 C149 C150 -62(3) . . . . ?
C145 C146 C149 C150 108(3) . . . . ?
C147 C146 C149 C151 51(3) . . . . ?
C145 C146 C149 C151 -139(2) . . . . ?
C147 C148 C153 C155 -80(3) . . . . ?
C143 C148 C153 C155 99(2) . . . . ?
Mg4 O14 C154 C155 -14(3) . . . . ?
Mg4 O14 C154 C159 174.5(15) . . . . ?
O14 C154 C155 C156 179(2) . . . . ?
C159 C154 C155 C156 -9(3) . . . . ?
O14 C154 C155 C153 2(3) . . . . ?
C159 C154 C155 C153 173.7(19) . . . . ?
C148 C153 C155 C156 85(3) . . . . ?
C148 C153 C155 C154 -98(3) . . . . ?
C154 C155 C156 C157 7(4) . . . . ?
C153 C155 C156 C157 -176(2) . . . . ?
C155 C156 C157 C158 -4(4) . . . . ?
C155 C156 C157 C160 177(2) . . . . ?
C156 C157 C158 C159 4(4) . . . . ?
C160 C157 C158 C159 -177(3) . . . . ?
C157 C158 C159 C154 -6(4) . . . . ?
C157 C158 C159 C164 177(3) . . . . ?
O14 C154 C159 C158 -180(2) . . . . ?
C155 C154 C159 C158 8(3) . . . . ?
O14 C154 C159 C164 -3(3) . . . . ?
C155 C154 C159 C164 -175(2) . . . . ?
C156 C157 C160 C16Z -178(4) . . . . ?
C158 C157 C160 C16Z 3(5) . . . . ?
C156 C157 C160 C16X 50(4) . . . . ?
C158 C157 C160 C16X -128(4) . . . . ?
C156 C157 C160 C163 -7(4) . . . . ?
C158 C157 C160 C163 174(3) . . . . ?
C156 C157 C160 C161 119(3) . . . . ?
C158 C157 C160 C161 -59(4) . . . . ?
C156 C157 C160 C16Y -62(4) . . . . ?
C158 C157 C160 C16Y 119(3) . . . . ?
C156 C157 C160 C162 -126(3) . . . . ?
C158 C157 C160 C162 55(3) . . . . ?
C158 C159 C164 C166 -95(3) . . . . ?
C154 C159 C164 C166 89(3) . . . . ?
Zn1 O15 C165 C166 175.9(17) . . . . ?
Zn1 O15 C165 C170 4(3) . . . . ?
O15 C165 C166 C167 179(2) . . . . ?
C170 C165 C166 C167 -8(4) . . . . ?
O15 C165 C166 C164 -1(4) . . . . ?
C170 C165 C166 C164 172(2) . . . . ?
C159 C164 C166 C165 -88(3) . . . . ?
C159 C164 C166 C167 92(3) . . . . ?
C165 C166 C167 C168 8(4) . . . . ?
C164 C166 C167 C168 -172(2) . . . . ?
C166 C167 C168 C169 -5(4) . . . . ?
C166 C167 C168 C171 176(3) . . . . ?
C167 C168 C169 C170 5(4) . . . . ?
C171 C168 C169 C170 -177(2) . . . . ?
C168 C169 C170 C165 -6(4) . . . . ?
C168 C169 C170 C175 178(2) . . . . ?
O15 C165 C170 C169 -180(2) . . . . ?
C166 C165 C170 C169 8(4) . . . . ?
O15 C165 C170 C175 -5(3) . . . . ?
C166 C165 C170 C175 -177(2) . . . . ?
C167 C168 C171 C172 -131(3) . . . . ?
C169 C168 C171 C172 50(4) . . . . ?
C167 C168 C171 C173 113(3) . . . . ?
C169 C168 C171 C173 -66(4) . . . . ?
C167 C168 C171 C174 -6(5) . . . . ?
C169 C168 C171 C174 175(3) . . . . ?
C169 C170 C175 C177 -86(3) . . . . ?
C165 C170 C175 C177 99(3) . . . . ?
Zn1 O16 C176 C181 -179.5(13) . . . . ?
Zn1 O16 C176 C177 3(3) . . . . ?
C170 C175 C177 C178 86(2) . . . . ?
C170 C175 C177 C176 -89(2) . . . . ?
O16 C176 C177 C178 177.0(17) . . . . ?
C181 C176 C177 C178 -2(2) . . . . ?
O16 C176 C177 C175 -8(2) . . . . ?
C181 C176 C177 C175 173.7(16) . . . . ?
C175 C177 C178 C179 -174(2) . . . . ?
C176 C177 C178 C179 1(3) . . . . ?
C177 C178 C179 C180 2(3) . . . . ?
C177 C178 C179 C182 177(2) . . . . ?
C178 C179 C180 C181 -4(3) . . . . ?
C182 C179 C180 C181 -179.7(19) . . . . ?
C179 C180 C181 C176 4(3) . . . . ?
C179 C180 C181 C186 178.8(17) . . . . ?
O16 C176 C181 C180 -179(2) . . . . ?
C177 C176 C181 C180 -1(2) . . . . ?
O16 C176 C181 C186 6(3) . . . . ?
C177 C176 C181 C186 -175.8(14) . . . . ?
C178 C179 C182 C185 -116(3) . . . . ?
C180 C179 C182 C185 59(3) . . . . ?
C178 C179 C182 C184 5(3) . . . . ?
C180 C179 C182 C184 180(2) . . . . ?
C178 C179 C182 C183 123(2) . . . . ?
C180 C179 C182 C183 -63(3) . . . . ?
C180 C181 C186 C144 -93(3) . . . . ?
C176 C181 C186 C144 82(3) . . . . ?
C143 C144 C186 C181 -89(3) . . . . ?
C145 C144 C186 C181 91(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O8 0.84(3) 1.76(4) 2.52(2) 150(10) . yes
O6 H6 O7 0.84(3) 1.76(4) 2.49(2) 144(9) . yes
O13 H13 O16 0.85(3) 1.76(4) 2.59(2) 166(19) . yes
O14 H14 O15 0.86(3) 1.78(4) 2.558(19) 150(10) . yes
O18 H18 O16 1.00 2.30 3.085(19) 135.1 . yes

_refine_diff_density_max         2.204
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.161




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_cr607
_database_code_depnum_ccdc_archive 'CCDC 2298248'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2023-11-18 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C102 H132 Br3.42 Cl0.58 Mg2 N4 O10 Zn4, 5.19(C2 H3 N)'
_chemical_formula_sum            
'C112.37 H147.56 Br3.42 Cl0.58 Mg2 N9.19 O10 Zn4'
_chemical_formula_weight         2390.84

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'
Br Br -0.6763 1.2805 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.81378(8)
_cell_length_b                   25.56149(11)
_cell_length_c                   24.42596(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.3869(4)
_cell_angle_gamma                90
_cell_volume                     11739.44(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    168989
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      70.23

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             4958
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.970
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors 
and an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_radiation_collimation    0.3
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            304295
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.573
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21421
_reflns_number_gt                19525
_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 1.171.40.18b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHLEXTL'
_computing_publication_material  'Bruker SHLEXTL'
_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)+(0.0822P)²+31.2491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21421
_refine_ls_number_parameters     1487
_refine_ls_number_restraints     905
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.081
_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
Zn1 Zn 0.53438(3) 0.75361(2) 0.91297(2) 0.03814(15) Uani 1 1 d . . . . .
Zn2 Zn 0.37483(3) 0.74068(2) 0.88091(2) 0.04132(15) Uani 1 1 d . . . . .
Zn3 Zn 0.44539(3) 0.75279(2) 0.76957(2) 0.04147(15) Uani 1 1 d . . . . .
Zn4 Zn 0.46596(2) 0.57750(2) 0.70331(2) 0.02866(13) Uani 1 1 d . . . . .
Mg1 Mg 0.56497(6) 0.67385(5) 0.80330(5) 0.0270(3) Uani 1 1 d . . . . .
Mg2 Mg 0.35290(6) 0.65564(5) 0.75982(5) 0.0288(3) Uani 1 1 d . . . . .
Br1 Br 0.58492(3) 0.81006(3) 0.98866(2) 0.0615(3) Uani 0.967(5) 1 d . . P A 1
Br2 Br 0.31885(3) 0.78982(2) 0.93413(2) 0.0534(2) Uani 0.852(5) 1 d . . P A 1
Br3 Br 0.46986(3) 0.68224(3) 0.94415(2) 0.0461(2) Uani 0.599(4) 1 d . . P A 1
Br4 Br 0.47990(2) 0.48762(2) 0.72948(2) 0.04138(12) Uani 1 1 d . . . . .
Cl1X Cl 0.58492(3) 0.81006(3) 0.98866(2) 0.0615(3) Uani 0.033(5) 1 d . . P A 2
Cl2X Cl 0.31885(3) 0.78982(2) 0.93413(2) 0.0534(2) Uani 0.148(5) 1 d . . P A 2
Cl3X Cl 0.46986(3) 0.68224(3) 0.94415(2) 0.0461(2) Uani 0.401(4) 1 d . . P A 2
O1 O 0.61731(13) 0.61390(11) 0.86396(11) 0.0326(6) Uani 1 1 d . . . . .
O2 O 0.59672(13) 0.72626(11) 0.87304(11) 0.0315(6) Uani 1 1 d . . . . .
O3 O 0.53052(13) 0.73534(10) 0.75091(11) 0.0283(5) Uani 1 1 d . . . . .
O4 O 0.54853(13) 0.62081(10) 0.73798(10) 0.0282(5) Uani 1 1 d . . . . .
O5 O 0.32769(14) 0.58892(11) 0.80240(11) 0.0352(6) Uani 1 1 d . . . . .
O6 O 0.31576(14) 0.70150(11) 0.81615(12) 0.0359(6) Uani 1 1 d . . . . .
O7 O 0.35973(13) 0.72100(10) 0.71768(11) 0.0295(5) Uani 1 1 d . . . . .
O8 O 0.37473(12) 0.60621(10) 0.70207(10) 0.0278(5) Uani 1 1 d . . . . .
O9 O 0.44600(15) 0.77663(12) 0.84911(12) 0.0352(6) Uani 1 1 d D . . . .
H9 H 0.439(3) 0.8083(9) 0.852(2) 0.053 Uiso 1 1 d D U . . .
O10 O 0.46028(14) 0.67014(11) 0.80479(11) 0.0321(6) Uani 1 1 d D . . . .
H10 H 0.468(3) 0.667(2) 0.8396(9) 0.048 Uiso 1 1 d D U . . .
C1 C 0.6907(2) 0.60420(16) 0.87541(16) 0.0338(8) Uani 1 1 d . . . . .
C2 C 0.7124(2) 0.56990(16) 0.84049(17) 0.0359(9) Uani 1 1 d . . . . .
C3 C 0.7845(2) 0.55938(18) 0.85425(19) 0.0398(9) Uani 1 1 d . . . . .
H3 H 0.799947 0.534853 0.831529 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8348(2) 0.58357(18) 0.90021(19) 0.0420(10) Uani 1 1 d . . . . .
C5 C 0.8108(2) 0.62038(18) 0.93146(18) 0.0406(10) Uani 1 1 d . . . . .
H5 H 0.844827 0.638345 0.961885 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7390(2) 0.63229(17) 0.92036(17) 0.0369(9) Uani 1 1 d . . . . .
C7 C 0.9151(2) 0.5715(2) 0.9137(2) 0.0500(11) Uani 1 1 d . . . . .
C8 C 0.9282(3) 0.5176(3) 0.8909(4) 0.083(2) Uani 1 1 d . . . . .
H8A H 0.979435 0.510550 0.902999 0.124 Uiso 1 1 calc R U . . .
H8B H 0.909207 0.517334 0.848701 0.124 Uiso 1 1 calc R U . . .
H8C H 0.904400 0.490567 0.906583 0.124 Uiso 1 1 calc R U . . .
C9 C 0.9524(3) 0.5709(3) 0.9792(3) 0.0703(17) Uani 1 1 d . . . . .
H9A H 0.927555 0.546616 0.997352 0.105 Uiso 1 1 calc R U . . .
H9B H 0.951526 0.606109 0.994771 0.105 Uiso 1 1 calc R U . . .
H9C H 1.001759 0.559485 0.987208 0.105 Uiso 1 1 calc R U . . .
C10 C 0.9483(3) 0.6142(3) 0.8873(3) 0.0732(18) Uani 1 1 d . . . . .
H10A H 0.942390 0.648096 0.903940 0.110 Uiso 1 1 calc R U . . .
H10B H 0.924908 0.615113 0.845429 0.110 Uiso 1 1 calc R U . . .
H10C H 0.999101 0.606952 0.895364 0.110 Uiso 1 1 calc R U . . .
C11 C 0.7163(2) 0.67575(18) 0.95289(17) 0.0383(9) Uani 1 1 d . . . . .
H11A H 0.747057 0.675326 0.993650 0.046 Uiso 1 1 calc R U . . .
H11B H 0.666745 0.669450 0.952217 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6613(2) 0.75217(16) 0.88713(16) 0.0322(8) Uani 1 1 d . . . . .
C13 C 0.7210(2) 0.72923(17) 0.92698(16) 0.0343(9) Uani 1 1 d . . . . .
C14 C 0.7863(2) 0.75503(18) 0.94090(18) 0.0404(10) Uani 1 1 d . . . . .
H14 H 0.826662 0.739543 0.968135 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7943(2) 0.80304(19) 0.91595(19) 0.0415(10) Uani 1 1 d . . . . .
C16 C 0.7347(2) 0.82384(18) 0.87621(19) 0.0391(9) Uani 1 1 d . . . . .
H16 H 0.739065 0.856069 0.858253 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6679(2) 0.79956(16) 0.86108(17) 0.0331(8) Uani 1 1 d . . . . .
C18 C 0.8677(2) 0.8301(2) 0.9328(2) 0.0528(12) Uani 1 1 d D . . . .
C19 C 0.8928(4) 0.8412(4) 0.9964(3) 0.098(3) Uani 1 1 d D . . . .
H19A H 0.939577 0.858060 1.006934 0.147 Uiso 1 1 calc R U . . .
H19B H 0.896428 0.808291 1.017729 0.147 Uiso 1 1 calc R U . . .
H19C H 0.858846 0.864426 1.005934 0.147 Uiso 1 1 calc R U . . .
C20 C 0.9216(3) 0.7931(3) 0.9193(4) 0.091(2) Uani 1 1 d D . . . .
H20A H 0.968355 0.810003 0.930068 0.136 Uiso 1 1 calc R U . . .
H20B H 0.905914 0.785214 0.877905 0.136 Uiso 1 1 calc R U . . .
H20C H 0.924808 0.760600 0.941199 0.136 Uiso 1 1 calc R U . . .
C21 C 0.8663(4) 0.8791(3) 0.8975(4) 0.114(3) Uani 1 1 d D . . . .
H21A H 0.835624 0.905328 0.906890 0.171 Uiso 1 1 calc R U . . .
H21B H 0.847792 0.870551 0.856334 0.171 Uiso 1 1 calc R U . . .
H21C H 0.914651 0.893081 0.906427 0.171 Uiso 1 1 calc R U . . .
C22 C 0.6062(2) 0.82455(17) 0.81418(18) 0.0373(9) Uani 1 1 d . . . . .
H22A H 0.560664 0.813480 0.819287 0.045 Uiso 1 1 calc R U . . .
H22B H 0.609528 0.863097 0.818039 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5704(2) 0.76442(16) 0.72657(16) 0.0312(8) Uani 1 1 d . . . . .
C24 C 0.6069(2) 0.80894(17) 0.75407(17) 0.0371(9) Uani 1 1 d . . . . .
C25 C 0.6481(3) 0.8370(2) 0.7276(2) 0.0483(11) Uani 1 1 d . . . . .
H25 H 0.671609 0.867685 0.745969 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6563(3) 0.8220(2) 0.6752(2) 0.0544(13) Uani 1 1 d . . . . .
C27 C 0.6213(2) 0.7767(2) 0.64984(18) 0.0447(11) Uani 1 1 d . . . . .
H27 H 0.626288 0.765476 0.614236 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5795(2) 0.74717(17) 0.67423(16) 0.0335(8) Uani 1 1 d . . . . .
C29 C 0.7036(4) 0.8518(3) 0.6463(2) 0.0846(18) Uani 1 1 d D U . . .
C30 C 0.7412(8) 0.8976(6) 0.6808(5) 0.133(5) Uani 0.778(10) 1 d D U P B 1
H30A H 0.775888 0.911475 0.663500 0.200 Uiso 0.778(10) 1 calc R U P B 1
H30B H 0.765791 0.886401 0.720445 0.200 Uiso 0.778(10) 1 calc R U P B 1
H30C H 0.706474 0.924837 0.680981 0.200 Uiso 0.778(10) 1 calc R U P B 1
C31 C 0.7572(5) 0.8152(5) 0.6329(5) 0.111(3) Uani 0.778(10) 1 d D U P B 1
H31A H 0.786972 0.835091 0.615021 0.166 Uiso 0.778(10) 1 calc R U P B 1
H31B H 0.731796 0.787712 0.606411 0.166 Uiso 0.778(10) 1 calc R U P B 1
H31C H 0.787341 0.799192 0.668791 0.166 Uiso 0.778(10) 1 calc R U P B 1
C32 C 0.6562(6) 0.8696(4) 0.5861(3) 0.086(3) Uani 0.778(10) 1 d D U P B 1
H32A H 0.618544 0.892610 0.590137 0.129 Uiso 0.778(10) 1 calc R U P B 1
H32B H 0.634852 0.838892 0.563089 0.129 Uiso 0.778(10) 1 calc R U P B 1
H32C H 0.685208 0.888579 0.566680 0.129 Uiso 0.778(10) 1 calc R U P B 1
C30X C 0.7768(11) 0.8582(16) 0.6936(9) 0.093(6) Uani 0.222(10) 1 d D U P B 2
H30D H 0.769520 0.869376 0.729764 0.139 Uiso 0.222(10) 1 calc R U P B 2
H30E H 0.802111 0.824725 0.699634 0.139 Uiso 0.222(10) 1 calc R U P B 2
H30F H 0.804948 0.884627 0.681435 0.139 Uiso 0.222(10) 1 calc R U P B 2
C31X C 0.7039(17) 0.8358(11) 0.5909(9) 0.080(6) Uani 0.222(10) 1 d D U P B 2
H31D H 0.736239 0.858311 0.578236 0.120 Uiso 0.222(10) 1 calc R U P B 2
H31E H 0.720066 0.799454 0.592642 0.120 Uiso 0.222(10) 1 calc R U P B 2
H31F H 0.655785 0.838672 0.563552 0.120 Uiso 0.222(10) 1 calc R U P B 2
C32X C 0.6797(18) 0.9104(7) 0.6470(14) 0.095(6) Uani 0.222(10) 1 d D U P B 2
H32D H 0.680210 0.919812 0.686064 0.143 Uiso 0.222(10) 1 calc R U P B 2
H32E H 0.712465 0.933241 0.635337 0.143 Uiso 0.222(10) 1 calc R U P B 2
H32F H 0.631462 0.914762 0.620144 0.143 Uiso 0.222(10) 1 calc R U P B 2
C33 C 0.5484(2) 0.69527(16) 0.64775(15) 0.0322(8) Uani 1 1 d . . . . .
H33A H 0.533890 0.697882 0.605172 0.039 Uiso 1 1 calc R U . . .
H33B H 0.505549 0.687228 0.658769 0.039 Uiso 1 1 calc R U . . .
C34 C 0.60151(19) 0.61722(16) 0.71261(15) 0.0306(8) Uani 1 1 d . . . . .
C35 C 0.6022(2) 0.65138(17) 0.66796(15) 0.0322(8) Uani 1 1 d . . . . .
C36 C 0.6575(2) 0.64725(19) 0.64430(17) 0.0402(10) Uani 1 1 d . . . . .
H36 H 0.657048 0.669512 0.613037 0.048 Uiso 1 1 calc R U . . .
C37 C 0.7135(2) 0.6119(2) 0.66451(18) 0.0445(11) Uani 1 1 d . . . . .
C38 C 0.7119(2) 0.57972(19) 0.70962(18) 0.0410(10) Uani 1 1 d . . . . .
H38 H 0.749833 0.555755 0.724741 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6568(2) 0.58095(16) 0.73391(17) 0.0343(8) Uani 1 1 d . . . . .
C40 C 0.7730(3) 0.6090(2) 0.6371(2) 0.0591(12) Uani 1 1 d D U . . .
C41 C 0.7992(6) 0.6654(4) 0.6293(6) 0.089(3) Uani 0.595(9) 1 d D U P C 1
H41A H 0.759402 0.685850 0.604539 0.133 Uiso 0.595(9) 1 calc R U P C 1
H41B H 0.836950 0.663257 0.611335 0.133 Uiso 0.595(9) 1 calc R U P C 1
H41C H 0.817734 0.682354 0.667035 0.133 Uiso 0.595(9) 1 calc R U P C 1
C42 C 0.7397(5) 0.5892(4) 0.5751(4) 0.059(2) Uani 0.595(9) 1 d D U P C 1
H42A H 0.703892 0.614302 0.553313 0.089 Uiso 0.595(9) 1 calc R U P C 1
H42B H 0.717138 0.555209 0.575792 0.089 Uiso 0.595(9) 1 calc R U P C 1
H42C H 0.776821 0.585489 0.556743 0.089 Uiso 0.595(9) 1 calc R U P C 1
C43 C 0.8337(5) 0.5750(7) 0.6684(5) 0.104(4) Uani 0.595(9) 1 d D U P C 1
H43A H 0.852796 0.586582 0.708555 0.155 Uiso 0.595(9) 1 calc R U P C 1
H43B H 0.870928 0.577338 0.649916 0.155 Uiso 0.595(9) 1 calc R U P C 1
H43C H 0.817394 0.538723 0.667225 0.155 Uiso 0.595(9) 1 calc R U P C 1
C41X C 0.8432(5) 0.6256(7) 0.6835(6) 0.068(4) Uani 0.405(9) 1 d D U P C 2
H41D H 0.883253 0.619540 0.668864 0.102 Uiso 0.405(9) 1 calc R U P C 2
H41E H 0.849777 0.605024 0.718589 0.102 Uiso 0.405(9) 1 calc R U P C 2
H41F H 0.840882 0.662885 0.692246 0.102 Uiso 0.405(9) 1 calc R U P C 2
C42X C 0.7600(9) 0.6355(9) 0.5827(7) 0.096(5) Uani 0.405(9) 1 d D U P C 2
H42D H 0.710535 0.647583 0.568996 0.144 Uiso 0.405(9) 1 calc R U P C 2
H42E H 0.768526 0.611354 0.554467 0.144 Uiso 0.405(9) 1 calc R U P C 2
H42F H 0.792009 0.665587 0.587766 0.144 Uiso 0.405(9) 1 calc R U P C 2
C43X C 0.7872(9) 0.5486(5) 0.6277(8) 0.081(4) Uani 0.405(9) 1 d D U P C 2
H43D H 0.741600 0.530360 0.611854 0.122 Uiso 0.405(9) 1 calc R U P C 2
H43E H 0.814036 0.532790 0.664697 0.122 Uiso 0.405(9) 1 calc R U P C 2
H43F H 0.814525 0.545489 0.600668 0.122 Uiso 0.405(9) 1 calc R U P C 2
C44 C 0.6617(2) 0.54704(17) 0.78520(17) 0.0370(9) Uani 1 1 d . . . . .
H44A H 0.678384 0.511760 0.778780 0.044 Uiso 1 1 calc R U . . .
H44B H 0.613829 0.543339 0.789399 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5814(3) 0.5794(3) 0.8918(4) 0.091(2) Uani 1 1 d D U . . .
H45A H 0.587914 0.595613 0.929969 0.109 Uiso 0.686(7) 1 calc R U P D 1
H45B H 0.530295 0.583672 0.869936 0.109 Uiso 0.686(7) 1 calc R U P D 1
H45C H 0.530074 0.587706 0.875705 0.109 Uiso 0.314(7) 1 calc R U P D 2
H45D H 0.587443 0.543675 0.878491 0.109 Uiso 0.314(7) 1 calc R U P D 2
C46 C 0.5897(8) 0.5264(4) 0.9030(6) 0.099(3) Uani 0.686(7) 1 d D U P D 1
H46A H 0.640995 0.518200 0.919188 0.119 Uiso 0.686(7) 1 calc R U P D 1
H46B H 0.570415 0.506796 0.866409 0.119 Uiso 0.686(7) 1 calc R U P D 1
C47 C 0.5511(7) 0.5088(7) 0.9460(6) 0.147(6) Uani 0.686(7) 1 d D U P D 1
H47A H 0.507250 0.529077 0.939226 0.221 Uiso 0.686(7) 1 calc R U P D 1
H47B H 0.582176 0.514589 0.985532 0.221 Uiso 0.686(7) 1 calc R U P D 1
H47C H 0.539382 0.471506 0.940307 0.221 Uiso 0.686(7) 1 calc R U P D 1
C46X C 0.5963(13) 0.5762(10) 0.9515(8) 0.119(5) Uani 0.314(7) 1 d D U P D 2
H46C H 0.555256 0.560081 0.959946 0.143 Uiso 0.314(7) 1 calc R U P D 2
H46D H 0.602470 0.611976 0.967821 0.143 Uiso 0.314(7) 1 calc R U P D 2
C47X C 0.6608(14) 0.5453(13) 0.9800(12) 0.126(9) Uani 0.314(7) 1 d D U P D 2
H47D H 0.668598 0.544434 1.021705 0.189 Uiso 0.314(7) 1 calc R U P D 2
H47E H 0.654658 0.509602 0.964765 0.189 Uiso 0.314(7) 1 calc R U P D 2
H47F H 0.701899 0.561525 0.972645 0.189 Uiso 0.314(7) 1 calc R U P D 2
C48 C 0.2585(2) 0.56725(16) 0.78417(17) 0.0337(8) Uani 1 1 d . . . . .
C49 C 0.2407(2) 0.53055(16) 0.73962(18) 0.0353(9) Uani 1 1 d . . . . .
C50 C 0.1724(2) 0.50980(17) 0.72370(19) 0.0390(9) Uani 1 1 d . . . . .
H50 H 0.159544 0.483997 0.694230 0.047 Uiso 1 1 calc R U . . .
C51 C 0.1222(2) 0.52534(18) 0.7492(2) 0.0405(9) Uani 1 1 d . . . . .
C52 C 0.1417(2) 0.56376(18) 0.79196(19) 0.0414(10) Uani 1 1 d . . . . .
H52 H 0.107888 0.575126 0.809641 0.050 Uiso 1 1 calc R U . . .
C53 C 0.2098(2) 0.58599(17) 0.80946(18) 0.0373(9) Uani 1 1 d . . . . .
C54 C 0.0476(2) 0.5009(2) 0.7302(2) 0.0588(12) Uani 1 1 d D U . . .
C55 C 0.0118(4) 0.5161(4) 0.6664(3) 0.089(3) Uani 0.803(9) 1 d D U P E 1
H55A H 0.007855 0.554242 0.663086 0.134 Uiso 0.803(9) 1 calc R U P E 1
H55B H 0.040518 0.503113 0.643203 0.134 Uiso 0.803(9) 1 calc R U P E 1
H55C H -0.035813 0.500506 0.652529 0.134 Uiso 0.803(9) 1 calc R U P E 1
C56 C 0.0528(4) 0.4431(3) 0.7341(6) 0.102(3) Uani 0.803(9) 1 d D U P E 1
H56A H 0.083193 0.430546 0.711977 0.153 Uiso 0.803(9) 1 calc R U P E 1
H56B H 0.073471 0.432642 0.774541 0.153 Uiso 0.803(9) 1 calc R U P E 1
H56C H 0.005268 0.427755 0.718229 0.153 Uiso 0.803(9) 1 calc R U P E 1
C57 C 0.0011(3) 0.5222(3) 0.7637(3) 0.0553(17) Uani 0.803(9) 1 d D U P E 1
H57A H -0.001217 0.560390 0.760277 0.083 Uiso 0.803(9) 1 calc R U P E 1
H57B H -0.046833 0.507536 0.748092 0.083 Uiso 0.803(9) 1 calc R U P E 1
H57C H 0.021370 0.512423 0.804404 0.083 Uiso 0.803(9) 1 calc R U P E 1
C55X C 0.0335(14) 0.4612(12) 0.6822(12) 0.079(7) Uani 0.197(9) 1 d D U P E 2
H55D H 0.072731 0.435959 0.690978 0.118 Uiso 0.197(9) 1 calc R U P E 2
H55E H -0.011051 0.442707 0.678674 0.118 Uiso 0.197(9) 1 calc R U P E 2
H55F H 0.029631 0.479001 0.645848 0.118 Uiso 0.197(9) 1 calc R U P E 2
C56X C 0.0439(15) 0.4676(10) 0.7828(9) 0.074(6) Uani 0.197(9) 1 d D U P E 2
H56D H 0.080767 0.440494 0.791191 0.111 Uiso 0.197(9) 1 calc R U P E 2
H56E H 0.051577 0.490264 0.816509 0.111 Uiso 0.197(9) 1 calc R U P E 2
H56F H -0.002991 0.451023 0.773531 0.111 Uiso 0.197(9) 1 calc R U P E 2
C57X C -0.0098(12) 0.5409(10) 0.7203(16) 0.083(7) Uani 0.197(9) 1 d D U P E 2
H57D H 0.002039 0.565567 0.752628 0.125 Uiso 0.197(9) 1 calc R U P E 2
H57E H -0.014290 0.559830 0.684430 0.125 Uiso 0.197(9) 1 calc R U P E 2
H57F H -0.054972 0.523536 0.717256 0.125 Uiso 0.197(9) 1 calc R U P E 2
C58 C 0.2253(2) 0.63144(19) 0.85167(18) 0.0427(10) Uani 1 1 d . . . . .
H58A H 0.201468 0.625293 0.881153 0.051 Uiso 1 1 calc R U . . .
H58B H 0.277130 0.633537 0.871635 0.051 Uiso 1 1 calc R U . . .
C59 C 0.2451(2) 0.71498(17) 0.80206(18) 0.0373(9) Uani 1 1 d . . . . .
C60 C 0.1995(2) 0.68277(17) 0.82113(18) 0.0395(9) Uani 1 1 d . . . . .
C61 C 0.1283(3) 0.6970(2) 0.8079(2) 0.0481(11) Uani 1 1 d . . . . .
H61 H 0.097631 0.675452 0.821163 0.058 Uiso 1 1 calc R U . . .
C62 C 0.1003(3) 0.7411(2) 0.7763(2) 0.0524(12) Uani 1 1 d . . . . .
C63 C 0.1476(3) 0.7716(2) 0.7569(2) 0.0492(11) Uani 1 1 d . . . . .
H63 H 0.129652 0.801865 0.734326 0.059 Uiso 1 1 calc R U . . .
C64 C 0.2187(2) 0.75949(17) 0.76918(19) 0.0383(9) Uani 1 1 d . . . . .
C65 C 0.0216(3) 0.7578(3) 0.7618(4) 0.0758(19) Uani 1 1 d . . . . .
C66 C -0.0195(4) 0.7202(3) 0.7875(4) 0.104(3) Uani 1 1 d . . . . .
H66A H -0.019712 0.685348 0.770710 0.156 Uiso 1 1 calc R U . . .
H66B H -0.068529 0.732615 0.779048 0.156 Uiso 1 1 calc R U . . .
H66C H 0.003150 0.718326 0.829398 0.156 Uiso 1 1 calc R U . . .
C67 C -0.0137(4) 0.7593(5) 0.6985(5) 0.141(5) Uani 1 1 d . . . . .
H67A H 0.004590 0.788935 0.682088 0.211 Uiso 1 1 calc R U . . .
H67B H -0.065175 0.763241 0.690422 0.211 Uiso 1 1 calc R U . . .
H67C H -0.004046 0.726665 0.681299 0.211 Uiso 1 1 calc R U . . .
C68 C 0.0197(4) 0.8102(3) 0.7909(6) 0.132(4) Uani 1 1 d . . . . .
H68A H 0.048809 0.808211 0.831604 0.198 Uiso 1 1 calc R U . . .
H68B H -0.029444 0.818688 0.788260 0.198 Uiso 1 1 calc R U . . .
H68C H 0.038624 0.837544 0.771650 0.198 Uiso 1 1 calc R U . . .
C69 C 0.2646(2) 0.79412(17) 0.7448(2) 0.0399(9) Uani 1 1 d . . . . .
H69A H 0.314599 0.791704 0.770013 0.048 Uiso 1 1 calc R U . . .
H69B H 0.249154 0.830903 0.745186 0.048 Uiso 1 1 calc R U . . .
C70 C 0.30765(19) 0.74212(16) 0.67313(17) 0.0309(8) Uani 1 1 d . . . . .
C71 C 0.2611(2) 0.77961(17) 0.68357(19) 0.0373(9) Uani 1 1 d . . . . .
C72 C 0.2091(2) 0.80138(19) 0.6367(2) 0.0479(11) Uani 1 1 d . . . . .
H72 H 0.178278 0.827178 0.643633 0.058 Uiso 1 1 calc R U . . .
C73 C 0.2005(3) 0.7868(2) 0.5798(2) 0.0524(12) Uani 1 1 d . . . . .
C74 C 0.2453(2) 0.7479(2) 0.5711(2) 0.0464(11) Uani 1 1 d . . . . .
H74 H 0.239938 0.736804 0.532812 0.056 Uiso 1 1 calc R U . . .
C75 C 0.2981(2) 0.72479(17) 0.61703(17) 0.0345(9) Uani 1 1 d . . . . .
C76 C 0.1429(3) 0.8120(3) 0.5296(3) 0.0781(17) Uani 1 1 d . U . . .
C77 C 0.1526(5) 0.8706(4) 0.5317(5) 0.141(4) Uani 1 1 d . U . . .
H77A H 0.199327 0.879173 0.528419 0.212 Uiso 1 1 calc R U . . .
H77B H 0.149272 0.883955 0.568365 0.212 Uiso 1 1 calc R U . . .
H77C H 0.115349 0.886639 0.499662 0.212 Uiso 1 1 calc R U . . .
C78 C 0.0703(4) 0.7997(4) 0.5343(4) 0.102(2) Uani 1 1 d . U . . .
H78A H 0.033537 0.815564 0.501788 0.152 Uiso 1 1 calc R U . . .
H78B H 0.066732 0.813964 0.570588 0.152 Uiso 1 1 calc R U . . .
H78C H 0.063475 0.761738 0.533710 0.152 Uiso 1 1 calc R U . . .
C79 C 0.1455(6) 0.7935(5) 0.4714(3) 0.159(4) Uani 1 1 d . U . . .
H79A H 0.111772 0.813775 0.440819 0.238 Uiso 1 1 calc R U . . .
H79B H 0.132806 0.756317 0.466569 0.238 Uiso 1 1 calc R U . . .
H79C H 0.193673 0.798319 0.469282 0.238 Uiso 1 1 calc R U . . .
C80 C 0.3413(2) 0.67906(17) 0.60623(16) 0.0338(9) Uani 1 1 d . . . . .
H80A H 0.349836 0.684026 0.568755 0.041 Uiso 1 1 calc R U . . .
H80B H 0.388046 0.678124 0.636819 0.041 Uiso 1 1 calc R U . . .
C81 C 0.31944(19) 0.59405(16) 0.65311(15) 0.0295(8) Uani 1 1 d . . . . .
C82 C 0.30307(19) 0.62749(17) 0.60558(16) 0.0325(8) Uani 1 1 d . . . . .
C83 C 0.2454(2) 0.6149(2) 0.55665(17) 0.0418(10) Uani 1 1 d . . . . .
H83 H 0.234592 0.637359 0.524012 0.050 Uiso 1 1 calc R U . . .
C84 C 0.2036(2) 0.5706(2) 0.55443(19) 0.0464(11) Uani 1 1 d . . . . .
C85 C 0.2210(2) 0.53882(19) 0.60274(19) 0.0410(10) Uani 1 1 d . . . . .
H85 H 0.193023 0.508521 0.602187 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2782(2) 0.54951(16) 0.65250(17) 0.0339(8) Uani 1 1 d . . . . .
C87 C 0.1412(3) 0.5578(2) 0.4998(2) 0.0629(13) Uani 1 1 d D U . . .
C88 C 0.1174(5) 0.6074(4) 0.4600(4) 0.072(3) Uani 0.601(10) 1 d D U P F 1
H88A H 0.101155 0.634727 0.481065 0.108 Uiso 0.601(10) 1 calc R U P F 1
H88B H 0.157746 0.620462 0.448939 0.108 Uiso 0.601(10) 1 calc R U P F 1
H88C H 0.078510 0.597827 0.425295 0.108 Uiso 0.601(10) 1 calc R U P F 1
C89 C 0.1648(7) 0.5183(6) 0.4666(5) 0.104(5) Uani 0.601(10) 1 d D U P F 1
H89A H 0.207655 0.530763 0.458816 0.156 Uiso 0.601(10) 1 calc R U P F 1
H89B H 0.175538 0.485681 0.488751 0.156 Uiso 0.601(10) 1 calc R U P F 1
H89C H 0.127127 0.512041 0.430073 0.156 Uiso 0.601(10) 1 calc R U P F 1
C90 C 0.0748(5) 0.5462(7) 0.5168(5) 0.092(4) Uani 0.601(10) 1 d D U P F 1
H90A H 0.065054 0.575714 0.538727 0.138 Uiso 0.601(10) 1 calc R U P F 1
H90B H 0.034127 0.540854 0.481875 0.138 Uiso 0.601(10) 1 calc R U P F 1
H90C H 0.082538 0.514494 0.540553 0.138 Uiso 0.601(10) 1 calc R U P F 1
C88X C 0.1663(9) 0.5637(8) 0.4472(5) 0.086(5) Uani 0.399(10) 1 d D U P F 2
H88D H 0.207777 0.541220 0.451637 0.130 Uiso 0.399(10) 1 calc R U P F 2
H88E H 0.127953 0.553460 0.412426 0.130 Uiso 0.399(10) 1 calc R U P F 2
H88F H 0.179390 0.600239 0.443706 0.130 Uiso 0.399(10) 1 calc R U P F 2
C89X C 0.1211(8) 0.4975(5) 0.4987(5) 0.067(4) Uani 0.399(10) 1 d D U P F 2
H89D H 0.163035 0.476218 0.500778 0.100 Uiso 0.399(10) 1 calc R U P F 2
H89E H 0.104939 0.489432 0.531754 0.100 Uiso 0.399(10) 1 calc R U P F 2
H89F H 0.083032 0.489557 0.462838 0.100 Uiso 0.399(10) 1 calc R U P F 2
C90X C 0.0793(9) 0.5901(9) 0.4968(10) 0.120(7) Uani 0.399(10) 1 d D U P F 2
H90D H 0.065616 0.584662 0.531562 0.181 Uiso 0.399(10) 1 calc R U P F 2
H90E H 0.091107 0.626991 0.493979 0.181 Uiso 0.399(10) 1 calc R U P F 2
H90F H 0.039670 0.580211 0.462698 0.181 Uiso 0.399(10) 1 calc R U P F 2
C91 C 0.2902(2) 0.51525(16) 0.70556(18) 0.0350(9) Uani 1 1 d . . . . .
H91A H 0.340224 0.518702 0.730564 0.042 Uiso 1 1 calc R U . . .
H91B H 0.281914 0.478191 0.693536 0.042 Uiso 1 1 calc R U . . .
C92 C 0.3825(3) 0.5561(2) 0.8399(2) 0.0555(13) Uani 1 1 d D U . . .
H92A H 0.416450 0.547714 0.818887 0.067 Uiso 0.686(7) 1 calc R U P D 1
H92B H 0.408665 0.577751 0.873564 0.067 Uiso 0.686(7) 1 calc R U P D 1
H92C H 0.429825 0.571351 0.844033 0.067 Uiso 0.314(7) 1 calc R U P D 2
H92D H 0.380463 0.520919 0.822620 0.067 Uiso 0.314(7) 1 calc R U P D 2
C93X C 0.3728(7) 0.5516(8) 0.8985(6) 0.060(4) Uani 0.314(7) 1 d D U P D 2
H93C H 0.328940 0.531320 0.894679 0.072 Uiso 0.314(7) 1 calc R U P D 2
H93D H 0.365996 0.587065 0.912212 0.072 Uiso 0.314(7) 1 calc R U P D 2
C94X C 0.4345(8) 0.5255(10) 0.9435(8) 0.081(7) Uani 0.314(7) 1 d D U P D 2
H94D H 0.424517 0.523942 0.980320 0.121 Uiso 0.314(7) 1 calc R U P D 2
H94E H 0.440871 0.490018 0.930897 0.121 Uiso 0.314(7) 1 calc R U P D 2
H94F H 0.477974 0.545834 0.948452 0.121 Uiso 0.314(7) 1 calc R U P D 2
C93 C 0.3654(7) 0.5095(4) 0.8612(6) 0.123(6) Uani 0.686(7) 1 d D . P D 1
H93A H 0.408276 0.487435 0.876581 0.148 Uiso 0.686(7) 1 calc R U P D 1
H93B H 0.329794 0.489911 0.830397 0.148 Uiso 0.686(7) 1 calc R U P D 1
C94 C 0.3351(9) 0.5243(7) 0.9089(5) 0.144(7) Uani 0.686(7) 1 d D . P D 1
H94A H 0.322053 0.492450 0.925564 0.215 Uiso 0.686(7) 1 calc R U P D 1
H94B H 0.370941 0.543692 0.938957 0.215 Uiso 0.686(7) 1 calc R U P D 1
H94C H 0.292869 0.546156 0.893014 0.215 Uiso 0.686(7) 1 calc R U P D 1
N1 N 0.67266(17) 0.68832(13) 0.79623(14) 0.0325(7) Uani 1 1 d . . . . .
C95 C 0.7235(2) 0.70259(18) 0.78946(17) 0.0375(9) Uani 1 1 d . . . . .
C96 C 0.7888(3) 0.7216(3) 0.7817(3) 0.0762(19) Uani 1 1 d . . . . .
H96A H 0.777497 0.747666 0.750688 0.114 Uiso 1 1 calc R U . . .
H96B H 0.814481 0.692336 0.771528 0.114 Uiso 1 1 calc R U . . .
H96C H 0.818560 0.737692 0.817626 0.114 Uiso 1 1 calc R U . . .
N2 N 0.23718(18) 0.65199(14) 0.70529(15) 0.0374(8) Uani 1 1 d . . . . .
C97 C 0.1813(2) 0.65860(19) 0.6751(2) 0.0426(10) Uani 1 1 d . . . . .
C98 C 0.1113(3) 0.6683(3) 0.6354(3) 0.0770(18) Uani 1 1 d . . . . .
H98A H 0.075798 0.650690 0.649178 0.116 Uiso 1 1 calc R U . . .
H98B H 0.108521 0.654672 0.597212 0.116 Uiso 1 1 calc R U . . .
H98C H 0.102062 0.705987 0.632764 0.116 Uiso 1 1 calc R U . . .
N3 N 0.4272(2) 0.82814(14) 0.73195(16) 0.0403(8) Uani 1 1 d . . . . .
C99 C 0.3969(3) 0.8635(2) 0.7104(2) 0.0486(11) Uani 1 1 d . . . . .
C100 C 0.3566(4) 0.9099(2) 0.6826(3) 0.0761(18) Uani 1 1 d . . . . .
H10D H 0.314893 0.914342 0.695582 0.114 Uiso 1 1 calc R U . . .
H10E H 0.341026 0.905417 0.640619 0.114 Uiso 1 1 calc R U . . .
H10F H 0.386938 0.941000 0.693071 0.114 Uiso 1 1 calc R U . . .
N4 N 0.45850(17) 0.58130(14) 0.61683(14) 0.0348(7) Uani 1 1 d . . . . .
C101 C 0.4530(2) 0.58957(17) 0.57052(18) 0.0366(9) Uani 1 1 d . . . . .
C102 C 0.4460(4) 0.6013(2) 0.5110(2) 0.0666(16) Uani 1 1 d . . . . .
H10G H 0.397886 0.614074 0.491224 0.100 Uiso 1 1 calc R U . . .
H10H H 0.454802 0.569471 0.491846 0.100 Uiso 1 1 calc R U . . .
H10I H 0.480746 0.628138 0.509642 0.100 Uiso 1 1 calc R U . . .
N5 N 0.4208(3) 0.88491(18) 0.8550(2) 0.0683(13) Uani 1 1 d D U . . .
C103 C 0.4148(3) 0.92825(18) 0.8625(2) 0.0471(10) Uani 1 1 d D U . . .
C104 C 0.4097(4) 0.98303(19) 0.8734(3) 0.0614(14) Uani 1 1 d D U . . .
H10J H 0.393538 0.987595 0.907106 0.092 Uiso 1 1 calc R U . . .
H10K H 0.375689 0.999512 0.839703 0.092 Uiso 1 1 calc R U . . .
H10L H 0.456516 0.999401 0.880914 0.092 Uiso 1 1 calc R U . . .
N6 N 0.4170(5) 0.4767(3) 0.5116(3) 0.111(3) Uani 1 1 d D U . . .
C105 C 0.3873(4) 0.4590(2) 0.5407(3) 0.0745(17) Uani 1 1 d D U . . .
C106 C 0.3559(3) 0.4358(3) 0.5790(2) 0.0667(15) Uani 1 1 d D U . . .
H10M H 0.356402 0.397691 0.575009 0.100 Uiso 1 1 calc R U . . .
H10N H 0.306674 0.447974 0.569934 0.100 Uiso 1 1 calc R U . . .
H10O H 0.382770 0.445652 0.618655 0.100 Uiso 1 1 calc R U . . .
N7 N 0.3505(6) 0.8836(4) 0.5382(5) 0.164(4) Uani 1 1 d D U . . .
C107 C 0.3848(5) 0.8469(4) 0.5544(4) 0.109(3) Uani 1 1 d D U . . .
C108 C 0.4246(4) 0.8008(3) 0.5750(3) 0.092(2) Uani 1 1 d D U . . .
H10P H 0.420943 0.791817 0.612966 0.137 Uiso 1 1 calc R U . . .
H10Q H 0.474563 0.806850 0.578298 0.137 Uiso 1 1 calc R U . . .
H10R H 0.405750 0.772051 0.548022 0.137 Uiso 1 1 calc R U . . .
N8 N 0.2053(6) 0.9439(3) 0.7403(4) 0.153(4) Uani 1 1 d D U . . .
C109 C 0.2092(5) 0.9245(3) 0.7833(4) 0.091(2) Uani 1 1 d D U . . .
C110 C 0.2142(7) 0.8976(4) 0.8348(4) 0.126(3) Uani 1 1 d D U . . .
H10S H 0.168342 0.881192 0.831566 0.189 Uiso 1 1 calc R U . . .
H10T H 0.226665 0.922286 0.867168 0.189 Uiso 1 1 calc R U . . .
H10U H 0.250964 0.870546 0.841589 0.189 Uiso 1 1 calc R U . . .
N9 N 0.8721(6) 0.4864(7) 1.0791(5) 0.145(6) Uani 0.686(7) 1 d D U P D 1
C111 C 0.8223(5) 0.4910(5) 1.0417(5) 0.095(4) Uani 0.686(7) 1 d D U P D 1
C112 C 0.7639(6) 0.4935(5) 0.9916(5) 0.110(4) Uani 0.686(7) 1 d D U P D 1
H11C H 0.780039 0.489817 0.957771 0.164 Uiso 0.686(7) 1 calc R U P D 1
H11D H 0.739891 0.527275 0.989935 0.164 Uiso 0.686(7) 1 calc R U P D 1
H11E H 0.730682 0.465171 0.991875 0.164 Uiso 0.686(7) 1 calc R U P D 1
N10 N 0.9866(15) 0.6071(11) 1.1326(9) 0.194(9) Uani 0.5 1 d D U P . .
C113 C 0.9396(13) 0.6318(10) 1.1022(9) 0.152(8) Uani 0.5 1 d D U P . .
C114 C 0.9125(11) 0.6768(10) 1.0691(8) 0.145(8) Uani 0.5 1 d D U P . .
H11F H 0.869111 0.688303 1.076762 0.218 Uiso 0.5 1 calc R U P . .
H11G H 0.901478 0.668610 1.028060 0.218 Uiso 0.5 1 calc R U P . .
H11H H 0.948064 0.704807 1.079625 0.218 Uiso 0.5 1 calc R U P . .


_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
Zn1 O2 1.930(3) . ?
Zn1 O9 2.030(3) . ?
Zn1 Br1 2.3097(7) . ?
Zn1 Cl1X 2.3097(7) . ?
Zn1 Br3 2.4812(8) . ?
Zn1 Cl3X 2.4812(8) . ?
Zn2 O6 1.925(3) . ?
Zn2 O9 2.032(3) . ?
Zn2 Br2 2.3255(8) . ?
Zn2 Cl2X 2.3255(8) . ?
Zn2 Br3 2.5155(9) . ?
Zn2 Cl3X 2.5155(9) . ?
Zn3 O3 1.933(2) . ?
Zn3 O7 1.947(3) . ?
Zn3 O9 2.033(3) . ?
Zn3 N3 2.115(4) . ?
Zn3 O10 2.265(3) . ?
Zn4 O4 1.935(2) . ?
Zn4 O8 1.942(2) . ?
Zn4 N4 2.073(3) . ?
Zn4 Br4 2.3772(7) . ?
Mg1 O3 2.006(3) . ?
Mg1 O4 2.040(3) . ?
Mg1 O10 2.088(3) . ?
Mg1 O2 2.101(3) . ?
Mg1 O1 2.156(3) . ?
Mg1 N1 2.225(3) . ?
Mg1 H10 2.37(5) . ?
Mg2 O7 1.989(3) . ?
Mg2 O8 2.039(3) . ?
Mg2 O10 2.097(3) . ?
Mg2 O6 2.109(3) . ?
Mg2 O5 2.137(3) . ?
Mg2 N2 2.261(4) . ?
O1 C1 1.413(5) . ?
O1 C45 1.433(6) . ?
O2 C12 1.384(5) . ?
O3 C23 1.351(5) . ?
O4 C34 1.380(4) . ?
O5 C48 1.414(5) . ?
O5 C92 1.447(5) . ?
O6 C59 1.376(5) . ?
O7 C70 1.354(5) . ?
O8 C81 1.379(4) . ?
O9 H9 0.83(2) . ?
O10 H10 0.820(19) . ?
C1 C2 1.383(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.387(6) . ?
C2 C44 1.522(5) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 C7 1.549(6) . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.514(6) . ?
C7 C10 1.520(8) . ?
C7 C9 1.537(8) . ?
C7 C8 1.539(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.521(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.394(6) . ?
C12 C13 1.401(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.401(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 C18 1.544(6) . ?
C16 C17 1.403(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.527(6) . ?
C18 C19 1.500(7) . ?
C18 C21 1.517(8) . ?
C18 C20 1.537(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.526(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.401(6) . ?
C23 C28 1.417(6) . ?
C24 C25 1.390(6) . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(7) . ?
C26 C29 1.542(7) . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C33 1.519(6) . ?
C29 C31X 1.415(18) . ?
C29 C30 1.495(10) . ?
C29 C31 1.528(13) . ?
C29 C32 1.543(10) . ?
C29 C30X 1.552(15) . ?
C29 C32X 1.573(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31X H31D 0.9800 . ?
C31X H31E 0.9800 . ?
C31X H31F 0.9800 . ?
C32X H32D 0.9800 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C33 C35 1.519(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.401(6) . ?
C34 C39 1.404(6) . ?
C35 C36 1.394(6) . ?
C36 C37 1.395(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(7) . ?
C37 C40 1.531(6) . ?
C38 C39 1.396(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.501(6) . ?
C40 C42X 1.439(14) . ?
C40 C43 1.485(10) . ?
C40 C42 1.533(10) . ?
C40 C41X 1.551(11) . ?
C40 C41 1.564(10) . ?
C40 C43X 1.600(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.381(10) . ?
C45 C46X 1.395(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.549(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46X C47X 1.476(18) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C47X H47D 0.9800 . ?
C47X H47E 0.9800 . ?
C47X H47F 0.9800 . ?
C48 C53 1.385(6) . ?
C48 C49 1.395(6) . ?
C49 C50 1.390(6) . ?
C49 C91 1.524(6) . ?
C50 C51 1.387(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(6) . ?
C51 C54 1.536(6) . ?
C52 C53 1.401(6) . ?
C52 H52 0.9500 . ?
C53 C58 1.519(6) . ?
C54 C56 1.483(9) . ?
C54 C57X 1.491(14) . ?
C54 C55X 1.509(13) . ?
C54 C57 1.512(7) . ?
C54 C55 1.544(9) . ?
C54 C56X 1.561(16) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55X H55D 0.9800 . ?
C55X H55E 0.9800 . ?
C55X H55F 0.9800 . ?
C56X H56D 0.9800 . ?
C56X H56E 0.9800 . ?
C56X H56F 0.9800 . ?
C57X H57D 0.9800 . ?
C57X H57E 0.9800 . ?
C57X H57F 0.9800 . ?
C58 C60 1.516(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C64 1.396(7) . ?
C59 C60 1.406(6) . ?
C60 C61 1.394(7) . ?
C61 C62 1.380(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.411(7) . ?
C62 C65 1.545(7) . ?
C63 C64 1.381(6) . ?
C63 H63 0.9500 . ?
C64 C69 1.519(6) . ?
C65 C67 1.483(13) . ?
C65 C66 1.518(10) . ?
C65 C68 1.524(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.520(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C75 1.395(6) . ?
C70 C71 1.408(6) . ?
C71 C72 1.393(6) . ?
C72 C73 1.395(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(7) . ?
C73 C76 1.530(7) . ?
C74 C75 1.401(6) . ?
C74 H74 0.9500 . ?
C75 C80 1.520(6) . ?
C76 C77 1.509(12) . ?
C76 C78 1.512(10) . ?
C76 C79 1.514(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.518(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.395(6) . ?
C81 C86 1.398(6) . ?
C82 C83 1.405(5) . ?
C83 C84 1.394(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(7) . ?
C84 C87 1.541(6) . ?
C85 C86 1.403(5) . ?
C85 H85 0.9500 . ?
C86 C91 1.520(6) . ?
C87 C90X 1.460(13) . ?
C87 C89 1.461(11) . ?
C87 C88X 1.526(12) . ?
C87 C90 1.527(10) . ?
C87 C88 1.577(10) . ?
C87 C89X 1.590(14) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C88X H88D 0.9800 . ?
C88X H88E 0.9800 . ?
C88X H88F 0.9800 . ?
C89X H89D 0.9800 . ?
C89X H89E 0.9800 . ?
C89X H89F 0.9800 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.385(10) . ?
C92 C93X 1.508(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
C93X C94X 1.516(15) . ?
C93X H93C 0.9900 . ?
C93X H93D 0.9900 . ?
C94X H94D 0.9800 . ?
C94X H94E 0.9800 . ?
C94X H94F 0.9800 . ?
C93 C94 1.516(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N1 C95 1.132(5) . ?
C95 C96 1.449(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N2 C97 1.133(6) . ?
C97 C98 1.440(7) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N3 C99 1.121(6) . ?
C99 C100 1.472(8) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N4 C101 1.122(5) . ?
C101 C102 1.448(6) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
N5 C103 1.135(6) . ?
C103 C104 1.435(7) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
N6 C105 1.149(8) . ?
C105 C106 1.407(7) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
N7 C107 1.152(9) . ?
C107 C108 1.417(9) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
N8 C109 1.141(9) . ?
C109 C110 1.411(10) . ?
C110 H10S 0.9800 . ?
C110 H10T 0.9800 . ?
C110 H10U 0.9800 . ?
N9 C111 1.120(11) . ?
C111 C112 1.395(11) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
N10 C113 1.174(14) . ?
C113 C114 1.412(15) . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?

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
O2 Zn1 O9 104.54(11) . . ?
O2 Zn1 Br1 116.47(8) . . ?
O9 Zn1 Br1 119.01(9) . . ?
O2 Zn1 Cl1X 116.47(8) . . ?
O9 Zn1 Cl1X 119.01(9) . . ?
O2 Zn1 Br3 111.26(9) . . ?
O9 Zn1 Br3 92.63(8) . . ?
Br1 Zn1 Br3 110.42(3) . . ?
O2 Zn1 Cl3X 111.26(9) . . ?
O9 Zn1 Cl3X 92.63(8) . . ?
Cl1X Zn1 Cl3X 110.42(3) . . ?
O6 Zn2 O9 103.68(11) . . ?
O6 Zn2 Br2 117.82(9) . . ?
O9 Zn2 Br2 118.71(9) . . ?
O6 Zn2 Cl2X 117.82(9) . . ?
O9 Zn2 Cl2X 118.71(9) . . ?
O6 Zn2 Br3 109.81(9) . . ?
O9 Zn2 Br3 91.61(9) . . ?
Br2 Zn2 Br3 111.97(3) . . ?
O6 Zn2 Cl3X 109.81(9) . . ?
O9 Zn2 Cl3X 91.61(9) . . ?
Cl2X Zn2 Cl3X 111.97(3) . . ?
O3 Zn3 O7 113.36(11) . . ?
O3 Zn3 O9 123.51(11) . . ?
O7 Zn3 O9 119.24(11) . . ?
O3 Zn3 N3 98.60(13) . . ?
O7 Zn3 N3 95.92(13) . . ?
O9 Zn3 N3 95.23(14) . . ?
O3 Zn3 O10 81.69(10) . . ?
O7 Zn3 O10 80.81(10) . . ?
O9 Zn3 O10 87.47(11) . . ?
N3 Zn3 O10 176.51(12) . . ?
O4 Zn4 O8 116.41(11) . . ?
O4 Zn4 N4 101.41(12) . . ?
O8 Zn4 N4 101.50(12) . . ?
O4 Zn4 Br4 115.13(8) . . ?
O8 Zn4 Br4 113.46(8) . . ?
N4 Zn4 Br4 106.51(10) . . ?
O3 Mg1 O4 94.79(11) . . ?
O3 Mg1 O10 84.65(11) . . ?
O4 Mg1 O10 93.96(11) . . ?
O3 Mg1 O2 88.41(12) . . ?
O4 Mg1 O2 172.18(12) . . ?
O10 Mg1 O2 93.44(11) . . ?
O3 Mg1 O1 171.27(12) . . ?
O4 Mg1 O1 89.35(11) . . ?
O10 Mg1 O1 102.76(12) . . ?
O2 Mg1 O1 86.56(11) . . ?
O3 Mg1 N1 87.82(12) . . ?
O4 Mg1 N1 88.29(12) . . ?
O10 Mg1 N1 172.29(14) . . ?
O2 Mg1 N1 84.71(12) . . ?
O1 Mg1 N1 84.62(12) . . ?
O3 Mg1 H10 98.3(11) . . ?
O4 Mg1 H10 107.2(11) . . ?
O10 Mg1 H10 20.0(7) . . ?
O2 Mg1 H10 79.3(11) . . ?
O1 Mg1 H10 87.8(10) . . ?
N1 Mg1 H10 162.7(9) . . ?
O7 Mg2 O8 95.65(12) . . ?
O7 Mg2 O10 84.21(11) . . ?
O8 Mg2 O10 94.03(11) . . ?
O7 Mg2 O6 88.02(12) . . ?
O8 Mg2 O6 171.71(12) . . ?
O10 Mg2 O6 93.74(11) . . ?
O7 Mg2 O5 170.59(12) . . ?
O8 Mg2 O5 88.59(12) . . ?
O10 Mg2 O5 103.91(12) . . ?
O6 Mg2 O5 86.73(12) . . ?
O7 Mg2 N2 87.23(12) . . ?
O8 Mg2 N2 87.93(12) . . ?
O10 Mg2 N2 171.37(14) . . ?
O6 Mg2 N2 84.82(12) . . ?
O5 Mg2 N2 84.53(12) . . ?
Zn1 Br3 Zn2 74.53(3) . . ?
Zn1 Cl3X Zn2 74.53(3) . . ?
C1 O1 C45 115.6(3) . . ?
C1 O1 Mg1 120.2(2) . . ?
C45 O1 Mg1 124.1(3) . . ?
C12 O2 Zn1 112.9(2) . . ?
C12 O2 Mg1 121.6(2) . . ?
Zn1 O2 Mg1 124.39(13) . . ?
C23 O3 Zn3 130.6(2) . . ?
C23 O3 Mg1 125.7(2) . . ?
Zn3 O3 Mg1 100.20(11) . . ?
C34 O4 Zn4 115.0(2) . . ?
C34 O4 Mg1 116.0(2) . . ?
Zn4 O4 Mg1 128.81(13) . . ?
C48 O5 C92 115.6(3) . . ?
C48 O5 Mg2 120.8(2) . . ?
C92 O5 Mg2 121.7(3) . . ?
C59 O6 Zn2 112.5(2) . . ?
C59 O6 Mg2 120.9(2) . . ?
Zn2 O6 Mg2 125.34(14) . . ?
C70 O7 Zn3 130.1(2) . . ?
C70 O7 Mg2 126.3(2) . . ?
Zn3 O7 Mg2 101.62(12) . . ?
C81 O8 Zn4 114.2(2) . . ?
C81 O8 Mg2 117.1(2) . . ?
Zn4 O8 Mg2 128.52(12) . . ?
Zn1 O9 Zn2 96.29(12) . . ?
Zn1 O9 Zn3 113.02(14) . . ?
Zn2 O9 Zn3 115.74(13) . . ?
Zn1 O9 H9 111(4) . . ?
Zn2 O9 H9 105(4) . . ?
Zn3 O9 H9 114(4) . . ?
Mg1 O10 Mg2 148.03(14) . . ?
Mg1 O10 Zn3 87.83(11) . . ?
Mg2 O10 Zn3 88.67(11) . . ?
Mg1 O10 H10 100(4) . . ?
Mg2 O10 H10 110(4) . . ?
Zn3 O10 H10 117(4) . . ?
C2 C1 C6 122.5(4) . . ?
C2 C1 O1 119.3(3) . . ?
C6 C1 O1 118.0(4) . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 C44 122.9(4) . . ?
C3 C2 C44 118.8(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C7 121.7(4) . . ?
C3 C4 C7 120.7(4) . . ?
C4 C5 C6 123.2(4) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 116.2(4) . . ?
C5 C6 C11 120.8(4) . . ?
C1 C6 C11 122.9(4) . . ?
C10 C7 C9 108.6(5) . . ?
C10 C7 C8 110.2(5) . . ?
C9 C7 C8 106.6(5) . . ?
C10 C7 C4 108.7(4) . . ?
C9 C7 C4 110.3(4) . . ?
C8 C7 C4 112.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 112.0(3) . . ?
C6 C11 H11A 109.2 . . ?
C13 C11 H11A 109.2 . . ?
C6 C11 H11B 109.2 . . ?
C13 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C17 121.0(4) . . ?
O2 C12 C13 118.9(4) . . ?
C17 C12 C13 120.0(4) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C11 119.8(4) . . ?
C12 C13 C11 121.1(3) . . ?
C13 C14 C15 122.1(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.1(4) . . ?
C16 C15 C18 122.8(4) . . ?
C14 C15 C18 120.1(4) . . ?
C15 C16 C17 122.9(4) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C12 C17 C16 118.8(4) . . ?
C12 C17 C22 122.6(3) . . ?
C16 C17 C22 118.6(4) . . ?
C19 C18 C21 111.9(6) . . ?
C19 C18 C20 108.3(6) . . ?
C21 C18 C20 105.9(6) . . ?
C19 C18 C15 109.8(4) . . ?
C21 C18 C15 111.8(4) . . ?
C20 C18 C15 109.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 111.4(3) . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C24 121.4(3) . . ?
O3 C23 C28 119.0(4) . . ?
C24 C23 C28 119.4(4) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 C22 119.8(4) . . ?
C23 C24 C22 120.9(4) . . ?
C24 C25 C26 122.8(4) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 116.8(4) . . ?
C27 C26 C29 119.8(5) . . ?
C25 C26 C29 123.3(5) . . ?
C28 C27 C26 122.9(4) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C23 118.8(4) . . ?
C27 C28 C33 120.6(4) . . ?
C23 C28 C33 120.4(3) . . ?
C30 C29 C31 110.1(9) . . ?
C31X C29 C26 118.8(11) . . ?
C30 C29 C26 113.3(6) . . ?
C31 C29 C26 111.0(6) . . ?
C30 C29 C32 110.6(8) . . ?
C31 C29 C32 103.4(7) . . ?
C26 C29 C32 107.9(5) . . ?
C31X C29 C30X 117.2(16) . . ?
C26 C29 C30X 105.7(11) . . ?
C31X C29 C32X 112.3(14) . . ?
C26 C29 C32X 103.7(11) . . ?
C30X C29 C32X 96.0(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30X H30D 109.5 . . ?
C29 C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C29 C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
C29 C31X H31D 109.5 . . ?
C29 C31X H31E 109.5 . . ?
H31D C31X H31E 109.5 . . ?
C29 C31X H31F 109.5 . . ?
H31D C31X H31F 109.5 . . ?
H31E C31X H31F 109.5 . . ?
C29 C32X H32D 109.5 . . ?
C29 C32X H32E 109.5 . . ?
H32D C32X H32E 109.5 . . ?
C29 C32X H32F 109.5 . . ?
H32D C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C28 C33 C35 111.0(3) . . ?
C28 C33 H33A 109.4 . . ?
C35 C33 H33A 109.4 . . ?
C28 C33 H33B 109.4 . . ?
C35 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O4 C34 C35 120.3(3) . . ?
O4 C34 C39 119.5(3) . . ?
C35 C34 C39 120.1(4) . . ?
C36 C35 C34 118.5(4) . . ?
C36 C35 C33 118.9(4) . . ?
C34 C35 C33 122.3(3) . . ?
C35 C36 C37 122.9(4) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C38 C37 C36 116.8(4) . . ?
C38 C37 C40 122.3(4) . . ?
C36 C37 C40 120.8(4) . . ?
C37 C38 C39 122.9(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 118.7(4) . . ?
C38 C39 C44 119.2(4) . . ?
C34 C39 C44 121.8(4) . . ?
C42X C40 C37 116.3(7) . . ?
C43 C40 C37 114.4(6) . . ?
C43 C40 C42 109.9(8) . . ?
C37 C40 C42 107.3(5) . . ?
C42X C40 C41X 113.8(10) . . ?
C37 C40 C41X 107.7(6) . . ?
C43 C40 C41 110.8(9) . . ?
C37 C40 C41 109.9(5) . . ?
C42 C40 C41 103.9(7) . . ?
C42X C40 C43X 108.1(10) . . ?
C37 C40 C43X 107.7(7) . . ?
C41X C40 C43X 102.3(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C2 111.7(3) . . ?
C39 C44 H44A 109.3 . . ?
C2 C44 H44A 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C2 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 O1 130.6(7) . . ?
C46X C45 O1 124.0(12) . . ?
C46 C45 H45A 104.6 . . ?
O1 C45 H45A 104.6 . . ?
C46 C45 H45B 104.6 . . ?
O1 C45 H45B 104.6 . . ?
H45A C45 H45B 105.7 . . ?
C46X C45 H45C 106.3 . . ?
O1 C45 H45C 106.3 . . ?
C46X C45 H45D 106.3 . . ?
O1 C45 H45D 106.3 . . ?
H45C C45 H45D 106.4 . . ?
C45 C46 C47 111.4(9) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46X C47X 113.1(18) . . ?
C45 C46X H46C 109.0 . . ?
C47X C46X H46C 109.0 . . ?
C45 C46X H46D 109.0 . . ?
C47X C46X H46D 109.0 . . ?
H46C C46X H46D 107.8 . . ?
C46X C47X H47D 109.5 . . ?
C46X C47X H47E 109.5 . . ?
H47D C47X H47E 109.5 . . ?
C46X C47X H47F 109.5 . . ?
H47D C47X H47F 109.5 . . ?
H47E C47X H47F 109.5 . . ?
C53 C48 C49 122.7(4) . . ?
C53 C48 O5 117.8(4) . . ?
C49 C48 O5 119.4(4) . . ?
C50 C49 C48 117.3(4) . . ?
C50 C49 C91 119.2(4) . . ?
C48 C49 C91 123.4(4) . . ?
C51 C50 C49 122.5(4) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 C51 C52 118.0(4) . . ?
C50 C51 C54 120.4(4) . . ?
C52 C51 C54 121.6(4) . . ?
C51 C52 C53 121.7(4) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C48 C53 C52 117.6(4) . . ?
C48 C53 C58 123.2(4) . . ?
C52 C53 C58 119.1(4) . . ?
C57X C54 C55X 113.0(16) . . ?
C56 C54 C57 111.5(6) . . ?
C56 C54 C51 110.2(5) . . ?
C57X C54 C51 112.5(12) . . ?
C55X C54 C51 115.6(11) . . ?
C57 C54 C51 112.5(4) . . ?
C56 C54 C55 108.4(7) . . ?
C57 C54 C55 106.9(5) . . ?
C51 C54 C55 107.1(5) . . ?
C57X C54 C56X 106.1(15) . . ?
C55X C54 C56X 103.1(14) . . ?
C51 C54 C56X 105.3(10) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C55X H55D 109.5 . . ?
C54 C55X H55E 109.5 . . ?
H55D C55X H55E 109.5 . . ?
C54 C55X H55F 109.5 . . ?
H55D C55X H55F 109.5 . . ?
H55E C55X H55F 109.5 . . ?
C54 C56X H56D 109.5 . . ?
C54 C56X H56E 109.5 . . ?
H56D C56X H56E 109.5 . . ?
C54 C56X H56F 109.5 . . ?
H56D C56X H56F 109.5 . . ?
H56E C56X H56F 109.5 . . ?
C54 C57X H57D 109.5 . . ?
C54 C57X H57E 109.5 . . ?
H57D C57X H57E 109.5 . . ?
C54 C57X H57F 109.5 . . ?
H57D C57X H57F 109.5 . . ?
H57E C57X H57F 109.5 . . ?
C60 C58 C53 111.3(4) . . ?
C60 C58 H58A 109.4 . . ?
C53 C58 H58A 109.4 . . ?
C60 C58 H58B 109.4 . . ?
C53 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
O6 C59 C64 121.0(4) . . ?
O6 C59 C60 118.7(4) . . ?
C64 C59 C60 120.3(4) . . ?
C61 C60 C59 118.6(4) . . ?
C61 C60 C58 120.0(4) . . ?
C59 C60 C58 121.2(4) . . ?
C62 C61 C60 122.8(4) . . ?
C62 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
C61 C62 C63 116.6(4) . . ?
C61 C62 C65 123.4(5) . . ?
C63 C62 C65 120.0(5) . . ?
C64 C63 C62 122.9(5) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C59 118.7(4) . . ?
C63 C64 C69 118.7(4) . . ?
C59 C64 C69 122.6(4) . . ?
C67 C65 C66 108.0(7) . . ?
C67 C65 C68 113.0(8) . . ?
C66 C65 C68 105.6(6) . . ?
C67 C65 C62 110.9(6) . . ?
C66 C65 C62 111.5(6) . . ?
C68 C65 C62 107.9(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 C71 113.4(4) . . ?
C64 C69 H69A 108.9 . . ?
C71 C69 H69A 108.9 . . ?
C64 C69 H69B 108.9 . . ?
C71 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
O7 C70 C75 119.7(3) . . ?
O7 C70 C71 120.2(4) . . ?
C75 C70 C71 120.0(4) . . ?
C72 C71 C70 118.7(4) . . ?
C72 C71 C69 120.3(4) . . ?
C70 C71 C69 121.0(4) . . ?
C71 C72 C73 122.6(4) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C74 C73 C72 117.4(4) . . ?
C74 C73 C76 121.9(5) . . ?
C72 C73 C76 120.8(5) . . ?
C73 C74 C75 121.9(5) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 H74 119.0 . . ?
C70 C75 C74 119.3(4) . . ?
C70 C75 C80 120.3(3) . . ?
C74 C75 C80 120.3(4) . . ?
C77 C76 C78 108.5(7) . . ?
C77 C76 C79 107.5(8) . . ?
C78 C76 C79 108.8(8) . . ?
C77 C76 C73 109.6(7) . . ?
C78 C76 C73 109.8(5) . . ?
C79 C76 C73 112.5(5) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 C75 111.3(3) . . ?
C82 C80 H80A 109.4 . . ?
C75 C80 H80A 109.4 . . ?
C82 C80 H80B 109.4 . . ?
C75 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
O8 C81 C82 119.7(3) . . ?
O8 C81 C86 119.6(3) . . ?
C82 C81 C86 120.6(3) . . ?
C81 C82 C83 118.7(4) . . ?
C81 C82 C80 122.6(3) . . ?
C83 C82 C80 118.4(4) . . ?
C84 C83 C82 122.2(4) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C85 C84 C83 117.3(4) . . ?
C85 C84 C87 121.9(5) . . ?
C83 C84 C87 120.8(4) . . ?
C84 C85 C86 122.7(4) . . ?
C84 C85 H85 118.7 . . ?
C86 C85 H85 118.7 . . ?
C81 C86 C85 118.5(4) . . ?
C81 C86 C91 121.8(3) . . ?
C85 C86 C91 119.5(4) . . ?
C90X C87 C88X 113.1(14) . . ?
C89 C87 C90 118.1(10) . . ?
C90X C87 C84 110.9(8) . . ?
C89 C87 C84 108.5(5) . . ?
C88X C87 C84 108.7(7) . . ?
C90 C87 C84 109.4(5) . . ?
C89 C87 C88 107.4(8) . . ?
C90 C87 C88 102.0(7) . . ?
C84 C87 C88 111.4(5) . . ?
C90X C87 C89X 110.3(12) . . ?
C88X C87 C89X 103.2(9) . . ?
C84 C87 C89X 110.5(6) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C88X H88D 109.5 . . ?
C87 C88X H88E 109.5 . . ?
H88D C88X H88E 109.5 . . ?
C87 C88X H88F 109.5 . . ?
H88D C88X H88F 109.5 . . ?
H88E C88X H88F 109.5 . . ?
C87 C89X H89D 109.5 . . ?
C87 C89X H89E 109.5 . . ?
H89D C89X H89E 109.5 . . ?
C87 C89X H89F 109.5 . . ?
H89D C89X H89F 109.5 . . ?
H89E C89X H89F 109.5 . . ?
C87 C90X H90D 109.5 . . ?
C87 C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C87 C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C86 C91 C49 111.3(3) . . ?
C86 C91 H91A 109.4 . . ?
C49 C91 H91A 109.4 . . ?
C86 C91 H91B 109.4 . . ?
C49 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C93 C92 O5 120.8(7) . . ?
O5 C92 C93X 110.5(7) . . ?
C93 C92 H92A 107.1 . . ?
O5 C92 H92A 107.1 . . ?
C93 C92 H92B 107.1 . . ?
O5 C92 H92B 107.1 . . ?
H92A C92 H92B 106.8 . . ?
O5 C92 H92C 109.5 . . ?
C93X C92 H92C 109.5 . . ?
O5 C92 H92D 109.5 . . ?
C93X C92 H92D 109.5 . . ?
H92C C92 H92D 108.1 . . ?
C92 C93X C94X 114.0(13) . . ?
C92 C93X H93C 108.8 . . ?
C94X C93X H93C 108.8 . . ?
C92 C93X H93D 108.8 . . ?
C94X C93X H93D 108.8 . . ?
H93C C93X H93D 107.7 . . ?
C93X C94X H94D 109.5 . . ?
C93X C94X H94E 109.5 . . ?
H94D C94X H94E 109.5 . . ?
C93X C94X H94F 109.5 . . ?
H94D C94X H94F 109.5 . . ?
H94E C94X H94F 109.5 . . ?
C92 C93 C94 106.1(11) . . ?
C92 C93 H93A 110.5 . . ?
C94 C93 H93A 110.5 . . ?
C92 C93 H93B 110.5 . . ?
C94 C93 H93B 110.5 . . ?
H93A C93 H93B 108.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 N1 Mg1 169.9(4) . . ?
N1 C95 C96 178.9(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 N2 Mg2 168.1(4) . . ?
N2 C97 C98 177.9(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 N3 Zn3 158.6(4) . . ?
N3 C99 C100 179.3(6) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 N4 Zn4 171.7(4) . . ?
N4 C101 C102 178.9(5) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N5 C103 C104 178.0(7) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
N6 C105 C106 175.5(9) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N7 C107 C108 177.5(12) . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
N8 C109 C110 176.5(9) . . ?
C109 C110 H10S 109.5 . . ?
C109 C110 H10T 109.5 . . ?
H10S C110 H10T 109.5 . . ?
C109 C110 H10U 109.5 . . ?
H10S C110 H10U 109.5 . . ?
H10T C110 H10U 109.5 . . ?
N9 C111 C112 173.8(18) . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N10 C113 C114 152(3) . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 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
C45 O1 C1 C2 89.2(6) . . . . ?
Mg1 O1 C1 C2 -86.7(4) . . . . ?
C45 O1 C1 C6 -94.2(6) . . . . ?
Mg1 O1 C1 C6 89.9(4) . . . . ?
C6 C1 C2 C3 6.3(6) . . . . ?
O1 C1 C2 C3 -177.2(4) . . . . ?
C6 C1 C2 C44 -168.3(4) . . . . ?
O1 C1 C2 C44 8.1(6) . . . . ?
C1 C2 C3 C4 -2.4(6) . . . . ?
C44 C2 C3 C4 172.4(4) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C2 C3 C4 C7 -179.0(4) . . . . ?
C3 C4 C5 C6 2.8(7) . . . . ?
C7 C4 C5 C6 179.8(4) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C4 C5 C6 C11 -175.3(4) . . . . ?
C2 C1 C6 C5 -5.5(6) . . . . ?
O1 C1 C6 C5 178.1(3) . . . . ?
C2 C1 C6 C11 170.5(4) . . . . ?
O1 C1 C6 C11 -6.0(6) . . . . ?
C5 C4 C7 C10 -79.1(6) . . . . ?
C3 C4 C7 C10 97.8(6) . . . . ?
C5 C4 C7 C9 39.9(6) . . . . ?
C3 C4 C7 C9 -143.3(5) . . . . ?
C5 C4 C7 C8 158.7(5) . . . . ?
C3 C4 C7 C8 -24.4(7) . . . . ?
C5 C6 C11 C13 82.3(5) . . . . ?
C1 C6 C11 C13 -93.4(5) . . . . ?
Zn1 O2 C12 C17 -81.4(4) . . . . ?
Mg1 O2 C12 C17 87.0(4) . . . . ?
Zn1 O2 C12 C13 100.5(4) . . . . ?
Mg1 O2 C12 C13 -91.1(4) . . . . ?
O2 C12 C13 C14 179.4(3) . . . . ?
C17 C12 C13 C14 1.3(6) . . . . ?
O2 C12 C13 C11 2.4(5) . . . . ?
C17 C12 C13 C11 -175.7(4) . . . . ?
C6 C11 C13 C14 -81.6(4) . . . . ?
C6 C11 C13 C12 95.4(4) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C11 C13 C14 C15 176.6(4) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C13 C14 C15 C18 179.9(4) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C18 C15 C16 C17 -179.5(4) . . . . ?
O2 C12 C17 C16 -179.0(3) . . . . ?
C13 C12 C17 C16 -0.9(6) . . . . ?
O2 C12 C17 C22 -2.6(6) . . . . ?
C13 C12 C17 C22 175.5(4) . . . . ?
C15 C16 C17 C12 -0.3(6) . . . . ?
C15 C16 C17 C22 -176.8(4) . . . . ?
C16 C15 C18 C19 120.7(6) . . . . ?
C14 C15 C18 C19 -59.9(7) . . . . ?
C16 C15 C18 C21 -4.1(8) . . . . ?
C14 C15 C18 C21 175.3(6) . . . . ?
C16 C15 C18 C20 -120.9(6) . . . . ?
C14 C15 C18 C20 58.5(6) . . . . ?
C12 C17 C22 C24 -93.4(5) . . . . ?
C16 C17 C22 C24 83.0(4) . . . . ?
Zn3 O3 C23 C24 64.1(5) . . . . ?
Mg1 O3 C23 C24 -90.5(4) . . . . ?
Zn3 O3 C23 C28 -120.6(3) . . . . ?
Mg1 O3 C23 C28 84.7(4) . . . . ?
O3 C23 C24 C25 178.9(4) . . . . ?
C28 C23 C24 C25 3.7(6) . . . . ?
O3 C23 C24 C22 3.4(6) . . . . ?
C28 C23 C24 C22 -171.9(4) . . . . ?
C17 C22 C24 C25 -85.4(5) . . . . ?
C17 C22 C24 C23 90.2(5) . . . . ?
C23 C24 C25 C26 -1.7(8) . . . . ?
C22 C24 C25 C26 173.9(5) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C24 C25 C26 C29 -178.2(6) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C29 C26 C27 C28 178.3(5) . . . . ?
C26 C27 C28 C23 1.6(7) . . . . ?
C26 C27 C28 C33 -174.0(5) . . . . ?
O3 C23 C28 C27 -179.0(4) . . . . ?
C24 C23 C28 C27 -3.7(6) . . . . ?
O3 C23 C28 C33 -3.4(5) . . . . ?
C24 C23 C28 C33 171.9(4) . . . . ?
C27 C26 C29 C31X 7.2(18) . . . . ?
C25 C26 C29 C31X -175.1(16) . . . . ?
C27 C26 C29 C30 -176.2(10) . . . . ?
C25 C26 C29 C30 1.5(12) . . . . ?
C27 C26 C29 C31 -51.7(8) . . . . ?
C25 C26 C29 C31 126.0(7) . . . . ?
C27 C26 C29 C32 60.9(9) . . . . ?
C25 C26 C29 C32 -121.3(7) . . . . ?
C27 C26 C29 C30X -127.0(17) . . . . ?
C25 C26 C29 C30X 50.8(18) . . . . ?
C27 C26 C29 C32X 132.6(14) . . . . ?
C25 C26 C29 C32X -49.7(15) . . . . ?
C27 C28 C33 C35 83.2(5) . . . . ?
C23 C28 C33 C35 -92.3(4) . . . . ?
Zn4 O4 C34 C35 91.3(4) . . . . ?
Mg1 O4 C34 C35 -85.2(3) . . . . ?
Zn4 O4 C34 C39 -92.1(3) . . . . ?
Mg1 O4 C34 C39 91.4(4) . . . . ?
O4 C34 C35 C36 178.6(3) . . . . ?
C39 C34 C35 C36 2.0(5) . . . . ?
O4 C34 C35 C33 3.5(5) . . . . ?
C39 C34 C35 C33 -173.1(3) . . . . ?
C28 C33 C35 C36 -76.1(4) . . . . ?
C28 C33 C35 C34 99.0(4) . . . . ?
C34 C35 C36 C37 -2.4(6) . . . . ?
C33 C35 C36 C37 172.9(4) . . . . ?
C35 C36 C37 C38 0.7(7) . . . . ?
C35 C36 C37 C40 -179.8(4) . . . . ?
C36 C37 C38 C39 1.3(7) . . . . ?
C40 C37 C38 C39 -178.1(4) . . . . ?
C37 C38 C39 C34 -1.6(6) . . . . ?
C37 C38 C39 C44 -176.2(4) . . . . ?
O4 C34 C39 C38 -176.8(3) . . . . ?
C35 C34 C39 C38 -0.2(6) . . . . ?
O4 C34 C39 C44 -2.3(5) . . . . ?
C35 C34 C39 C44 174.3(4) . . . . ?
C38 C37 C40 C42X 166.0(11) . . . . ?
C36 C37 C40 C42X -13.4(12) . . . . ?
C38 C37 C40 C43 -8.8(10) . . . . ?
C36 C37 C40 C43 171.8(9) . . . . ?
C38 C37 C40 C42 113.4(6) . . . . ?
C36 C37 C40 C42 -66.0(7) . . . . ?
C38 C37 C40 C41X -64.9(9) . . . . ?
C36 C37 C40 C41X 115.7(8) . . . . ?
C38 C37 C40 C41 -134.3(7) . . . . ?
C36 C37 C40 C41 46.3(8) . . . . ?
C38 C37 C40 C43X 44.7(9) . . . . ?
C36 C37 C40 C43X -134.7(8) . . . . ?
C38 C39 C44 C2 77.2(5) . . . . ?
C34 C39 C44 C2 -97.3(4) . . . . ?
C1 C2 C44 C39 89.8(5) . . . . ?
C3 C2 C44 C39 -84.8(5) . . . . ?
C1 O1 C45 C46 -37.4(13) . . . . ?
Mg1 O1 C45 C46 138.3(10) . . . . ?
C1 O1 C45 C46X 64.2(15) . . . . ?
Mg1 O1 C45 C46X -120.1(14) . . . . ?
O1 C45 C46 C47 167.2(10) . . . . ?
O1 C45 C46X C47X -79(2) . . . . ?
C92 O5 C48 C53 104.9(5) . . . . ?
Mg2 O5 C48 C53 -90.4(4) . . . . ?
C92 O5 C48 C49 -78.8(5) . . . . ?
Mg2 O5 C48 C49 85.9(4) . . . . ?
C53 C48 C49 C50 -4.8(6) . . . . ?
O5 C48 C49 C50 179.1(4) . . . . ?
C53 C48 C49 C91 171.0(4) . . . . ?
O5 C48 C49 C91 -5.1(6) . . . . ?
C48 C49 C50 C51 1.8(7) . . . . ?
C91 C49 C50 C51 -174.2(4) . . . . ?
C49 C50 C51 C52 0.8(7) . . . . ?
C49 C50 C51 C54 -179.6(4) . . . . ?
C50 C51 C52 C53 -0.6(7) . . . . ?
C54 C51 C52 C53 179.8(5) . . . . ?
C49 C48 C53 C52 4.9(6) . . . . ?
O5 C48 C53 C52 -178.9(4) . . . . ?
C49 C48 C53 C58 -170.8(4) . . . . ?
O5 C48 C53 C58 5.3(6) . . . . ?
C51 C52 C53 C48 -2.1(7) . . . . ?
C51 C52 C53 C58 173.8(4) . . . . ?
C50 C51 C54 C56 53.9(8) . . . . ?
C52 C51 C54 C56 -126.5(7) . . . . ?
C50 C51 C54 C57X -133.4(16) . . . . ?
C52 C51 C54 C57X 46.2(17) . . . . ?
C50 C51 C54 C55X -1.5(17) . . . . ?
C52 C51 C54 C55X 178.1(16) . . . . ?
C50 C51 C54 C57 179.0(5) . . . . ?
C52 C51 C54 C57 -1.4(8) . . . . ?
C50 C51 C54 C55 -63.8(7) . . . . ?
C52 C51 C54 C55 115.8(6) . . . . ?
C50 C51 C54 C56X 111.5(13) . . . . ?
C52 C51 C54 C56X -68.9(13) . . . . ?
C48 C53 C58 C60 94.0(5) . . . . ?
C52 C53 C58 C60 -81.6(5) . . . . ?
Zn2 O6 C59 C64 80.7(4) . . . . ?
Mg2 O6 C59 C64 -86.7(4) . . . . ?
Zn2 O6 C59 C60 -99.7(4) . . . . ?
Mg2 O6 C59 C60 92.8(4) . . . . ?
O6 C59 C60 C61 178.7(4) . . . . ?
C64 C59 C60 C61 -1.7(6) . . . . ?
O6 C59 C60 C58 -5.8(6) . . . . ?
C64 C59 C60 C58 173.8(4) . . . . ?
C53 C58 C60 C61 82.0(5) . . . . ?
C53 C58 C60 C59 -93.5(5) . . . . ?
C59 C60 C61 C62 0.7(7) . . . . ?
C58 C60 C61 C62 -174.9(4) . . . . ?
C60 C61 C62 C63 0.8(7) . . . . ?
C60 C61 C62 C65 -179.3(5) . . . . ?
C61 C62 C63 C64 -1.3(8) . . . . ?
C65 C62 C63 C64 178.8(5) . . . . ?
C62 C63 C64 C59 0.3(7) . . . . ?
C62 C63 C64 C69 178.3(4) . . . . ?
O6 C59 C64 C63 -179.2(4) . . . . ?
C60 C59 C64 C63 1.2(6) . . . . ?
O6 C59 C64 C69 2.9(6) . . . . ?
C60 C59 C64 C69 -176.7(4) . . . . ?
C61 C62 C65 C67 -119.4(8) . . . . ?
C63 C62 C65 C67 60.6(9) . . . . ?
C61 C62 C65 C66 1.0(9) . . . . ?
C63 C62 C65 C66 -179.1(6) . . . . ?
C61 C62 C65 C68 116.5(7) . . . . ?
C63 C62 C65 C68 -63.6(8) . . . . ?
C63 C64 C69 C71 -84.6(5) . . . . ?
C59 C64 C69 C71 93.4(5) . . . . ?
Zn3 O7 C70 C75 114.3(4) . . . . ?
Mg2 O7 C70 C75 -84.9(4) . . . . ?
Zn3 O7 C70 C71 -68.8(4) . . . . ?
Mg2 O7 C70 C71 92.1(4) . . . . ?
O7 C70 C71 C72 178.6(4) . . . . ?
C75 C70 C71 C72 -4.4(6) . . . . ?
O7 C70 C71 C69 -4.6(6) . . . . ?
C75 C70 C71 C69 172.3(4) . . . . ?
C64 C69 C71 C72 88.3(5) . . . . ?
C64 C69 C71 C70 -88.4(5) . . . . ?
C70 C71 C72 C73 1.2(7) . . . . ?
C69 C71 C72 C73 -175.6(4) . . . . ?
C71 C72 C73 C74 1.6(8) . . . . ?
C71 C72 C73 C76 -179.7(5) . . . . ?
C72 C73 C74 C75 -1.2(8) . . . . ?
C76 C73 C74 C75 -179.9(5) . . . . ?
O7 C70 C75 C74 -178.2(4) . . . . ?
C71 C70 C75 C74 4.8(6) . . . . ?
O7 C70 C75 C80 5.5(6) . . . . ?
C71 C70 C75 C80 -171.4(4) . . . . ?
C73 C74 C75 C70 -2.0(7) . . . . ?
C73 C74 C75 C80 174.3(4) . . . . ?
C74 C73 C76 C77 -124.7(8) . . . . ?
C72 C73 C76 C77 56.6(9) . . . . ?
C74 C73 C76 C78 116.2(7) . . . . ?
C72 C73 C76 C78 -62.5(9) . . . . ?
C74 C73 C76 C79 -5.1(10) . . . . ?
C72 C73 C76 C79 176.2(8) . . . . ?
C70 C75 C80 C82 91.1(4) . . . . ?
C74 C75 C80 C82 -85.1(5) . . . . ?
Zn4 O8 C81 C82 -90.9(4) . . . . ?
Mg2 O8 C81 C82 84.5(4) . . . . ?
Zn4 O8 C81 C86 92.0(3) . . . . ?
Mg2 O8 C81 C86 -92.6(4) . . . . ?
O8 C81 C82 C83 -178.5(3) . . . . ?
C86 C81 C82 C83 -1.4(6) . . . . ?
O8 C81 C82 C80 -3.4(5) . . . . ?
C86 C81 C82 C80 173.7(3) . . . . ?
C75 C80 C82 C81 -99.3(4) . . . . ?
C75 C80 C82 C83 75.8(4) . . . . ?
C81 C82 C83 C84 0.9(6) . . . . ?
C80 C82 C83 C84 -174.4(4) . . . . ?
C82 C83 C84 C85 0.0(7) . . . . ?
C82 C83 C84 C87 -179.5(4) . . . . ?
C83 C84 C85 C86 -0.3(7) . . . . ?
C87 C84 C85 C86 179.1(4) . . . . ?
O8 C81 C86 C85 178.2(3) . . . . ?
C82 C81 C86 C85 1.1(6) . . . . ?
O8 C81 C86 C91 3.1(5) . . . . ?
C82 C81 C86 C91 -174.0(3) . . . . ?
C84 C85 C86 C81 -0.2(6) . . . . ?
C84 C85 C86 C91 175.0(4) . . . . ?
C85 C84 C87 C90X 102.1(15) . . . . ?
C83 C84 C87 C90X -78.5(14) . . . . ?
C85 C84 C87 C89 -80.3(9) . . . . ?
C83 C84 C87 C89 99.2(9) . . . . ?
C85 C84 C87 C88X -132.9(10) . . . . ?
C83 C84 C87 C88X 46.5(10) . . . . ?
C85 C84 C87 C90 49.8(9) . . . . ?
C83 C84 C87 C90 -130.8(8) . . . . ?
C85 C84 C87 C88 161.8(6) . . . . ?
C83 C84 C87 C88 -18.8(8) . . . . ?
C85 C84 C87 C89X -20.4(9) . . . . ?
C83 C84 C87 C89X 159.0(7) . . . . ?
C81 C86 C91 C49 95.0(4) . . . . ?
C85 C86 C91 C49 -80.1(5) . . . . ?
C50 C49 C91 C86 84.9(5) . . . . ?
C48 C49 C91 C86 -90.8(5) . . . . ?
C48 O5 C92 C93 -7.2(9) . . . . ?
Mg2 O5 C92 C93 -171.7(8) . . . . ?
C48 O5 C92 C93X -70.3(9) . . . . ?
Mg2 O5 C92 C93X 125.2(8) . . . . ?
O5 C92 C93X C94X -170.4(14) . . . . ?
O5 C92 C93 C94 -76.0(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9 N5 0.83(2) 2.00(2) 2.824(5) 178(6) . yes
O10 H10 Br3 0.820(19) 2.57(2) 3.363(3) 163(5) . yes
C100 H10E N7 0.98 2.63 3.555(14) 158.1 . yes
C100 H10F Br4 0.98 2.97 3.829(7) 147.2 2_656 yes
C102 H10G Br2 0.98 3.01 3.827(6) 141.7 4_575 yes
C102 H10H N6 0.98 2.58 3.237(9) 124.6 . yes
C102 H10I Br1 0.98 2.77 3.736(6) 167.7 4_575 yes
C104 H10J N6 0.98 2.61 3.488(8) 149.1 4_576 yes
C104 H10L N4 0.98 2.68 3.576(7) 152.8 2_656 yes
C106 H10O Br4 0.98 2.98 3.950(6) 169.6 . yes
C110 H10U Br2 0.98 3.04 3.821(10) 137.2 . yes
C112 H11E N7 0.98 2.60 3.539(14) 161.8 2_646 yes

_refine_diff_density_max         1.886
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.093


