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#$Date: 2024-01-03 01:00:31 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132566
loop_
_publ_author_name
'Banks, Henry J. S.'
'Frese, Josef W. A.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Mixed-magnesium/zinc calix[4]arene complexes: structure, and ring opening
 polymerisation studies.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              304
_journal_page_last               307
_journal_paper_doi               10.1039/d3cc04899c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C54 H70 Br2.94 Cl1.06 Mg1 N4 O4 Zn2, 1.5(C2 H3 N)'
_chemical_formula_sum            'C57 H74.5 Br2.94 Cl1.06 Mg N5.5 O4 Zn2'
_chemical_formula_weight         1328.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.6727(19)
_cell_angle_beta                 97.5170(19)
_cell_angle_gamma                107.5764(19)
_cell_formula_units_Z            4
_cell_length_a                   13.4199(15)
_cell_length_b                   20.874(2)
_cell_length_c                   23.345(3)
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.18
_cell_volume                     6096.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            101114
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         1.037
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2008/2, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2719
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1391
_refine_ls_number_reflns         29963
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²+0.3580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19044
_reflns_number_total             29963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04899c2.cif
_cod_data_source_block           cr398
_cod_original_formula_sum        'C57 H74.50 Br2.94 Cl1.06 Mg N5.50 O4 Zn2'
_cod_database_code               7132566
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.270
_shelx_estimated_absorpt_t_max   0.747
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) . . . . ?
