#------------------------------------------------------------------------------
#$Date: 2024-01-03 00:00:31 +0100 (Wed 03 de Jan de 2024) $
#$Revision: 288609 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/25/7132569.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_7132569
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
'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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-18 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3869(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.81378(8)
_cell_length_b                   25.56149(11)
_cell_length_c                   24.42596(10)
_cell_measurement_reflns_used    168989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.23
_cell_measurement_theta_min      2.88
_cell_volume                     11739.45(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHLEXTL'
_computing_publication_material  'Bruker SHLEXTL'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            304295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4958
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1487
_refine_ls_number_reflns         21421
_refine_ls_number_restraints     905
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0580
_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)+(0.0822P)²+31.2491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19525
_reflns_number_total             21421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04899c2.cif
_cod_data_source_block           cr607
_cod_original_cell_volume        11739.44(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132569
_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   0.602
_shelx_estimated_absorpt_t_max   0.957
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'
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 . .
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'
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_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_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
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) . . . . ?
