#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564341.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_1564341
loop_
_publ_author_name
'Taniguchi, Yoshimasa'
'Miwa, Mayuka'
'Kitada, Naoki'
_publ_section_title
;
 Crystalline sponge X-ray analysis coupled with supercritical fluid
 chromatography: a novel analytical platform for the rapid separation,
 isolation, and characterization of analytes.
;
_journal_issue                   17
_journal_name_full               'The Analyst'
_journal_page_first              5230
_journal_page_last               5235
_journal_paper_doi               10.1039/d1an00948f
_journal_volume                  146
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C72 H48 Cl12 N24 Zn6), 1.9(C14 H12 O), 0.3(C5 H12 O)
;
_chemical_formula_sum            'C100.1 H74.4 Cl12 N24 O2.2 Zn6'
_chemical_formula_weight         2466.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7113(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.96777(12)
_cell_length_b                   14.44849(4)
_cell_length_c                   31.66428(14)
_cell_measurement_reflns_used    86198
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.6050
_cell_measurement_theta_min      2.6480
_cell_volume                     15159.42(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            142344
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.174
_diffrn_reflns_theta_min         2.667
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             4978
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Flack x determined using 12338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1735
_refine_ls_number_reflns         30066
_refine_ls_number_restraints     1240
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0703
_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)+(0.1688P)²+5.0202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                28647
_reflns_number_total             30066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           4a@1
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_cell_volume        15159.41(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C100.10 H74.40 Cl12 N24 O2.20 Zn6'
_cod_database_code               1564341
_shelx_shelxl_version_number     2018/3
_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   0.490
_shelx_estimated_absorpt_t_max   0.717
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Zn3A Zn 0.8083(4) 0.6491(5) 0.9577(3) 0.073(3) Uani 0.493(16) 1 d . . P A 1
Cl5A Cl 0.7501(5) 0.7082(5) 0.9265(6) 0.115(5) Uani 0.493(16) 1 d . . P A 1
Cl6A Cl 0.8417(8) 0.6900(7) 1.0230(4) 0.125(6) Uani 0.493(16) 1 d . . P A 1
Zn3B Zn 0.7980(7) 0.6511(15) 0.9575(7) 0.065(5) Uani 0.148(16) 1 d . . P A 2
Cl5B Cl 0.7406(6) 0.7065(14) 0.9185(8) 0.088(8) Uani 0.148(16) 1 d . . P A 2
Cl6B Cl 0.8251(5) 0.6984(15) 1.0229(8) 0.062(5) Uani 0.148(16) 1 d . . P A 2
Zn3C Zn 0.82724(16) 0.6502(2) 0.9806(2) 0.0651(11) Uani 0.358(9) 1 d . . P A 3
Cl5C Cl 0.7725(3) 0.7321(4) 0.9608(3) 0.087(2) Uani 0.358(9) 1 d . . P A 3
Cl6C Cl 0.8716(3) 0.6661(4) 1.0431(2) 0.0860(18) Uani 0.358(9) 1 d . . P A 3
Zn6A Zn 0.29749(4) 0.85330(6) 0.45443(4) 0.0750(4) Uani 0.922(4) 1 d . . P B 1
Cl1C Cl 0.23866(8) 0.79691(14) 0.42226(12) 0.1089(10) Uani 0.922(4) 1 d . . P B
1
Cl2C Cl 0.32911(13) 0.80798(15) 0.51964(9) 0.1086(10) Uani 0.922(4) 1 d . . P B
1
Zn6B Zn 0.3239(5) 0.8524(8) 0.4761(6) 0.081(5) Uani 0.078(4) 1 d . . P B 2
Cl1D Cl 0.2651(7) 0.7690(13) 0.4558(9) 0.080(7) Uani 0.078(4) 1 d . . P B 2
Cl2D Cl 0.3609(17) 0.828(3) 0.529(2) 0.19(3) Uani 0.078(4) 1 d . . P B 2
Zn2A Zn 0.9212(2) -0.1357(5) 1.1573(3) 0.0602(11) Uani 0.58(5) 1 d . . P C 1
Cl3A Cl 0.8881(4) -0.2489(7) 1.1808(4) 0.101(3) Uani 0.58(5) 1 d . . P C 1
Cl4A Cl 0.9760(3) -0.1486(9) 1.1327(3) 0.096(3) Uani 0.58(5) 1 d . . P C 1
Zn2B Zn 0.9130(8) -0.1391(8) 1.1609(5) 0.079(3) Uani 0.42(5) 1 d . . P C 2
Cl3B Cl 0.8751(12) -0.2423(11) 1.1838(4) 0.112(7) Uani 0.42(5) 1 d . . P C 2
Cl4B Cl 0.9684(8) -0.173(2) 1.1362(6) 0.134(7) Uani 0.42(5) 1 d . . P C 2
Zn1 Zn 0.62159(3) -0.11817(6) 0.80874(2) 0.0672(2) Uani 1 1 d . . . . .
N1 N 0.66243(15) -0.0506(3) 0.85614(15) 0.0602(11) Uani 1 1 d . . . . .
C1 C 0.72152(18) 0.0410(4) 0.91628(16) 0.0574(12) Uani 1 1 d . . . . .
Cl1 Cl 0.64173(6) -0.09853(19) 0.74782(6) 0.0962(7) Uani 1 1 d . . . . .
N2 N 0.75785(15) 0.1796(3) 0.94334(15) 0.0586(11) Uani 1 1 d . . . . .
C2 C 0.7197(2) -0.0555(4) 0.9149(2) 0.0674(16) Uani 1 1 d . . . . .
H2 H 0.738775 -0.091528 0.934570 0.081 Uiso 1 1 calc R U . . .
Cl2 Cl 0.60884(7) -0.25181(11) 0.83717(7) 0.0979(7) Uani 1 1 d . . . . .
Zn4 Zn 0.92048(3) 1.12946(6) 0.65566(2) 0.0712(3) Uani 1 1 d . . . . .
N4 N 0.81141(14) 0.1735(3) 1.00560(15) 0.0556(10) Uani 1 1 d . . . . .
C4 C 0.6641(2) 0.0422(4) 0.8577(2) 0.0744(19) Uani 1 1 d . . . . .
H4 H 0.644679 0.076396 0.837507 0.089 Uiso 1 1 calc R U . . .
N6 N 0.8037(3) 0.5090(4) 0.9657(3) 0.105(3) Uani 1 1 d . . . . .
C6 C 0.75285(18) 0.0879(4) 0.94876(18) 0.0550(11) Uani 1 1 d . . . . .
Zn5 Zn 0.61415(2) 1.12252(6) 0.31062(3) 0.0627(2) Uani 1 1 d . . . . .
N5 N 0.87779(16) -0.0631(3) 1.11254(15) 0.0604(11) Uani 1 1 d . . . . .
C5 C 0.6925(2) 0.0901(4) 0.8874(2) 0.0708(17) Uani 1 1 d . . . . .
H5 H 0.692280 0.155796 0.887971 0.085 Uiso 1 1 calc R U . . .
Cl9 Cl 0.60168(5) 1.25289(10) 0.34186(6) 0.0802(5) Uani 1 1 d . . . . .
N9 N 0.95611(15) 0.6429(4) 0.83568(18) 0.0682(12) Uani 1 1 d . . . . .
C9 C 0.82889(16) 0.0320(3) 1.04495(17) 0.0538(11) Uani 1 1 d . . . . .
Cl8 Cl 0.97846(8) 1.1536(2) 0.63727(8) 0.1209(10) Uani 1 1 d . . . . .
N8 N 0.92205(16) 0.7837(4) 0.81134(17) 0.0658(12) Uani 1 1 d . . . . .
C8 C 0.80343(16) 0.0840(3) 1.00813(17) 0.0515(11) Uani 1 1 d . . . . .
Cl7 Cl 0.88503(7) 1.23990(12) 0.67781(7) 0.0991(7) Uani 1 1 d . . . . .
N7 N 0.8494(3) 0.6666(4) 0.9221(3) 0.110(3) Uani 1 1 d . . . . .
C7 C 0.78720(19) 0.2177(4) 0.9729(2) 0.0590(12) Uani 1 1 d . . . . .
Cl10 Cl 0.63385(5) 1.11117(19) 0.24879(6) 0.0917(5) Uani 1 1 d . . . . .
N10 N 0.97338(14) 0.7279(3) 0.77801(15) 0.0583(10) Uani 1 1 d . . . . .
C10 C 0.82793(18) -0.0640(3) 1.04579(18) 0.0591(13) Uani 1 1 d . . . . .
H10 H 0.810992 -0.098182 1.023277 0.071 Uiso 1 1 calc R U . . .
N11 N 1.07105(15) 0.4630(4) 0.80282(16) 0.0624(12) Uani 1 1 d . . . . .
C11 C 0.85272(19) -0.1086(4) 1.08090(16) 0.0618(14) Uani 1 1 d . . . . .
H11 H 0.851727 -0.174179 1.082361 0.074 Uiso 1 1 calc R U . . .
N12 N 0.93242(18) 1.0273(4) 0.70189(17) 0.0686(13) Uani 1 1 d . . . . .
C12 C 0.8777(2) 0.0280(4) 1.1115(2) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.894605 0.060455 1.134627 0.098 Uiso 1 1 calc R U . . .
N13 N 0.88221(16) 1.0605(3) 0.60599(16) 0.0630(12) Uani 1 1 d . . . . .
C13 C 0.8537(2) 0.0792(4) 1.0779(2) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.854613 0.144901 1.077907 0.094 Uiso 1 1 calc R U . . .
C14 C 0.7936(2) 0.3204(4) 0.9696(2) 0.0637(13) Uani 1 1 d . . . . .
N14 N 0.81133(13) 0.8291(3) 0.49779(15) 0.0525(9) Uani 1 1 d . . . . .
C16 C 0.7758(4) 0.4670(6) 0.9392(5) 0.112(4) Uani 1 1 d . . . . .
H16 H 0.758412 0.503691 0.918171 0.134 Uiso 1 1 calc R U . . .
N16 N 0.77566(14) 0.9681(3) 0.47516(15) 0.0536(10) Uani 1 1 d . . . . .
C15 C 0.7685(3) 0.3722(5) 0.9383(3) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.747403 0.344762 0.917277 0.104 Uiso 1 1 calc R U . . .
N15 N 0.75563(15) 0.8272(3) 0.43804(17) 0.0598(11) Uani 1 1 d . . . . .
C18 C 0.8226(3) 0.3639(5) 0.9999(3) 0.091(2) Uani 1 1 d . . . . .
H18 H 0.839403 0.330785 1.022908 0.109 Uiso 1 1 calc R U . . .
N18 N 0.65704(15) 1.0544(3) 0.35608(18) 0.0660(13) Uani 1 1 d . . . . .
C17 C 0.8262(4) 0.4593(6) 0.9953(4) 0.110(3) Uani 1 1 d . . . . .
H17 H 0.846924 0.490067 1.015521 0.132 Uiso 1 1 calc R U . . .
N17 N 0.79307(17) 0.4945(3) 0.45844(19) 0.0659(12) Uani 1 1 d . . . . .
C19 C 0.9011(3) 0.6940(5) 0.8664(3) 0.0808(18) Uani 1 1 d . . . . .
N19 N 0.56422(14) 1.0390(3) 0.30408(15) 0.0584(11) Uani 1 1 d . . . . .
C20 C 0.9136(3) 0.6473(10) 0.9051(3) 0.111(3) Uani 1 1 d . . . . .
H20 H 0.940595 0.625412 0.913639 0.133 Uiso 1 1 calc R U . . .
N20 N 0.44700(15) 0.8590(4) 0.33211(15) 0.0618(11) Uani 1 1 d . . . . .
C21 C 0.8869(4) 0.6331(11) 0.9308(4) 0.124(4) Uani 1 1 d . . . . .
H21 H 0.895463 0.597379 0.956409 0.149 Uiso 1 1 calc R U . . .
N21 N 0.46767(14) 0.7710(3) 0.27777(14) 0.0555(10) Uani 1 1 d . . . . .
C22 C 0.8379(4) 0.7122(8) 0.8861(5) 0.130(5) Uani 1 1 d . . . . .
H22 H 0.811076 0.735659 0.879336 0.156 Uiso 1 1 calc R U . . .
N22 N 0.41470(16) 0.7169(3) 0.30767(17) 0.0649(12) Uani 1 1 d . . . . .
C23 C 0.8621(3) 0.7289(7) 0.8567(4) 0.113(4) Uani 1 1 d . . . . .
H23 H 0.852314 0.763149 0.830890 0.136 Uiso 1 1 calc R U . . .
N23 N 0.43087(19) 0.4643(4) 0.20529(17) 0.0728(16) Uani 1 1 d . . . . .
C24 C 0.92822(19) 0.7084(5) 0.8360(2) 0.0687(15) Uani 1 1 d . . . . .
N24 N 0.3354(2) 0.8383(4) 0.4130(2) 0.0815(16) Uani 1 1 d . . . . .
C25 C 0.94562(17) 0.7898(4) 0.78291(18) 0.0597(13) Uani 1 1 d . . . . .
C26 C 0.97765(17) 0.6570(4) 0.80574(19) 0.0615(13) Uani 1 1 d . . . . .
C27 C 1.00983(18) 0.5876(4) 0.80293(19) 0.0624(14) Uani 1 1 d . . . . .
C28 C 1.03491(18) 0.6005(4) 0.77689(17) 0.0589(13) Uani 1 1 d . . . . .
H28 H 1.032277 0.652980 0.758431 0.071 Uiso 1 1 calc R U . . .
C29 C 1.06560(19) 0.5348(5) 0.77704(19) 0.0623(13) Uani 1 1 d . . . . .
H29 H 1.083038 0.543055 0.757639 0.075 Uiso 1 1 calc R U . . .
C30 C 1.0447(3) 0.4457(7) 0.8262(3) 0.099(3) Uani 1 1 d . . . . .
H30 H 1.046344 0.389210 0.841842 0.119 Uiso 1 1 calc R U . . .
C31 C 1.0141(3) 0.5088(7) 0.8287(4) 0.103(3) Uani 1 1 d . . . . .
H31 H 0.996461 0.497955 0.847656 0.124 Uiso 1 1 calc R U . . .
C34 C 0.9071(3) 1.0106(6) 0.7269(3) 0.092(2) Uani 1 1 d . . . . .
H34 H 0.885492 1.052490 0.726400 0.110 Uiso 1 1 calc R U . . .
C33 C 0.9107(3) 0.9344(7) 0.7538(3) 0.097(3) Uani 1 1 d . . . . .
H33 H 0.891713 0.924430 0.771306 0.116 Uiso 1 1 calc R U . . .
C32 C 0.94176(17) 0.8734(4) 0.75506(17) 0.0601(13) Uani 1 1 d . . . . .
C36 C 0.96785(16) 0.8906(4) 0.7288(2) 0.0655(15) Uani 1 1 d . . . . .
H36 H 0.989561 0.849364 0.728530 0.079 Uiso 1 1 calc R U . . .
C35 C 0.96266(18) 0.9677(5) 0.7030(2) 0.0652(15) Uani 1 1 d . . . . .
H35 H 0.981259 0.979141 0.685115 0.078 Uiso 1 1 calc R U . . .
C37 C 0.83147(16) 0.9696(4) 0.53743(17) 0.0522(11) Uani 1 1 d . . . . .
C39 C 0.85692(18) 1.1071(4) 0.57503(18) 0.0613(13) Uani 1 1 d . . . . .
H39 H 0.856460 1.172671 0.576825 0.074 Uiso 1 1 calc R U . . .
C38 C 0.83169(18) 1.0650(4) 0.54093(18) 0.0588(13) Uani 1 1 d . . . . .
H38 H 0.814304 1.101267 0.519619 0.071 Uiso 1 1 calc R U . . .
C40 C 0.8819(2) 0.9670(4) 0.6024(2) 0.081(2) Uani 1 1 d . . . . .
H40 H 0.899814 0.932310 0.623960 0.098 Uiso 1 1 calc R U . . .
C41 C 0.8576(2) 0.9208(4) 0.5700(2) 0.082(2) Uani 1 1 d . . . . .
H41 H 0.858275 0.855079 0.569253 0.098 Uiso 1 1 calc R U . . .
C42 C 0.80511(15) 0.9200(3) 0.50140(18) 0.0516(11) Uani 1 1 d . . . . .
C43 C 0.78519(16) 0.7864(3) 0.46679(18) 0.0522(11) Uani 1 1 d . . . . .
C44 C 0.75262(17) 0.9181(4) 0.44403(18) 0.0541(11) Uani 1 1 d . . . . .
C45 C 0.78836(16) 0.6850(3) 0.46376(18) 0.0534(11) Uani 1 1 d . . . . .
C46 C 0.8185(2) 0.6366(4) 0.4906(2) 0.0738(17) Uani 1 1 d . . . . .
H46 H 0.838387 0.668367 0.511248 0.089 Uiso 1 1 calc R U . . .
C47 C 0.8198(2) 0.5402(4) 0.4874(3) 0.0787(18) Uani 1 1 d . . . . .
H47 H 0.840411 0.506914 0.506511 0.094 Uiso 1 1 calc R U . . .
C48 C 0.7641(2) 0.5396(4) 0.4322(3) 0.080(2) Uani 1 1 d . . . . .
H48 H 0.745044 0.505533 0.411635 0.096 Uiso 1 1 calc R U . . .
C49 C 0.7603(2) 0.6353(4) 0.4335(3) 0.081(2) Uani 1 1 d . . . . .
H49 H 0.739046 0.666132 0.414044 0.097 Uiso 1 1 calc R U . . .
C50 C 0.71896(18) 0.9667(4) 0.4132(2) 0.0625(14) Uani 1 1 d . . . . .
C51 C 0.6913(2) 0.9161(4) 0.3835(2) 0.077(2) Uani 1 1 d . . . . .
H51 H 0.693378 0.850684 0.382014 0.092 Uiso 1 1 calc R U . . .
C52 C 0.6608(2) 0.9627(4) 0.3562(2) 0.0752(19) Uani 1 1 d . . . . .
H52 H 0.641388 0.927747 0.336375 0.090 Uiso 1 1 calc R U . . .
C53 C 0.68371(18) 1.1026(4) 0.3855(2) 0.0669(15) Uani 1 1 d . . . . .
H53 H 0.680493 1.167808 0.386661 0.080 Uiso 1 1 calc R U . . .
C54 C 0.71515(18) 1.0626(4) 0.4138(2) 0.0628(14) Uani 1 1 d . . . . .
H54 H 0.734001 1.099292 0.433494 0.075 Uiso 1 1 calc R U . . .
C55 C 0.50276(16) 0.9122(4) 0.30306(16) 0.0547(11) Uani 1 1 d . . . . .
C56 C 0.5041(2) 0.9964(4) 0.3256(2) 0.0668(14) Uani 1 1 d . . . . .
H56 H 0.483607 1.011697 0.340558 0.080 Uiso 1 1 calc R U . . .
C57 C 0.53532(19) 1.0559(4) 0.3255(2) 0.0641(14) Uani 1 1 d . . . . .
H57 H 0.536494 1.111931 0.341386 0.077 Uiso 1 1 calc R U . . .
C58 C 0.56193(18) 0.9600(4) 0.2809(2) 0.0649(14) Uani 1 1 d . . . . .
H58 H 0.581801 0.947959 0.264652 0.078 Uiso 1 1 calc R U . . .
C59 C 0.53141(16) 0.8961(4) 0.28010(19) 0.0614(13) Uani 1 1 d . . . . .
H59 H 0.530526 0.841043 0.263513 0.074 Uiso 1 1 calc R U . . .
C60 C 0.47015(16) 0.8432(4) 0.30454(16) 0.0554(12) Uani 1 1 d . . . . .
C61 C 0.44015(17) 0.7089(4) 0.28225(17) 0.0562(12) Uani 1 1 d . . . . .
C62 C 0.4186(2) 0.7940(4) 0.3317(2) 0.0652(14) Uani 1 1 d . . . . .
C63 C 0.43751(18) 0.6219(4) 0.25663(17) 0.0624(14) Uani 1 1 d . . . . .
C64 C 0.46454(18) 0.6061(4) 0.2302(2) 0.0660(15) Uani 1 1 d . . . . .
H64 H 0.485567 0.649019 0.229491 0.079 Uiso 1 1 calc R U . . .
C65 C 0.4604(2) 0.5265(4) 0.2047(2) 0.0693(16) Uani 1 1 d . . . . .
H65 H 0.478792 0.515702 0.186602 0.083 Uiso 1 1 calc R U . . .
C66 C 0.4063(3) 0.4789(5) 0.2324(2) 0.082(2) Uani 1 1 d . . . . .
H66 H 0.386373 0.433554 0.233766 0.098 Uiso 1 1 calc R U . . .
C67 C 0.4084(3) 0.5557(5) 0.2584(2) 0.0762(18) Uani 1 1 d . . . . .
H67 H 0.390245 0.563322 0.277073 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3896(2) 0.8098(5) 0.3601(2) 0.0716(15) Uani 1 1 d . . . . .
C69 C 0.3520(3) 0.7707(6) 0.3506(3) 0.0840(19) Uani 1 1 d . . . . .
H69 H 0.343895 0.733387 0.325529 0.101 Uiso 1 1 calc R U . . .
C70 C 0.3264(2) 0.7856(6) 0.3773(3) 0.0840(19) Uani 1 1 d . . . . .
H70 H 0.300553 0.757018 0.370300 0.101 Uiso 1 1 calc R U . . .
C71 C 0.3728(4) 0.8784(8) 0.4218(4) 0.113(4) Uani 1 1 d . . . . .
H71 H 0.380060 0.916119 0.446916 0.136 Uiso 1 1 calc R U . . .
C72 C 0.4003(3) 0.8669(7) 0.3965(4) 0.108(3) Uani 1 1 d . . . . .
H72 H 0.425825 0.896851 0.403427 0.129 Uiso 1 1 calc R U . . .
N3 N 0.77479(14) 0.0376(3) 0.98085(14) 0.0546(10) Uani 1 1 d . . . . .
C3 C 0.6898(2) -0.0977(4) 0.8846(2) 0.0721(18) Uani 1 1 d . . . . .
H3 H 0.688737 -0.163352 0.883968 0.087 Uiso 1 1 calc R U . . .
C101 C 0.5575(7) 1.2947(11) 0.4544(5) 0.104(5) Uani 0.5 1 d D U P . .
C102 C 0.5370(10) 1.3413(13) 0.4195(6) 0.132(8) Uani 0.5 1 d D U P . .
H102 H 0.529619 1.311655 0.392099 0.158 Uiso 0.5 1 calc R U P . .
C103 C 0.5270(11) 1.4322(14) 0.4243(7) 0.151(10) Uani 0.5 1 d D U P . .
H103 H 0.509968 1.464530 0.401151 0.181 Uiso 0.5 1 calc R U P . .
C104 C 0.5422(10) 1.4760(16) 0.4632(7) 0.145(9) Uani 0.5 1 d D U P . .
H104 H 0.540834 1.541407 0.465520 0.174 Uiso 0.5 1 calc R U P . .
C105 C 0.5589(11) 1.4242(15) 0.4979(7) 0.151(10) Uani 0.5 1 d D U P . .
H105 H 0.564482 1.451806 0.525847 0.181 Uiso 0.5 1 calc R U P . .
C106 C 0.5682(10) 1.3328(15) 0.4940(6) 0.137(8) Uani 0.5 1 d D U P . .
H106 H 0.581581 1.297653 0.518295 0.165 Uiso 0.5 1 calc R U P . .
C107 C 0.5679(5) 1.1962(11) 0.4493(5) 0.090(4) Uani 0.5 1 d D U P . .
H107 H 0.576604 1.180998 0.421912 0.108 Uiso 0.5 1 calc R U P . .
O108 O 0.5908(4) 1.1502(10) 0.4884(4) 0.117(4) Uani 0.5 1 d D U P . .
C109 C 0.5515(4) 1.1208(11) 0.4691(4) 0.085(4) Uani 0.5 1 d D U P . .
H109 H 0.529942 1.136648 0.484847 0.102 Uiso 0.5 1 calc R U P . .
C110 C 0.5494(4) 1.0239(12) 0.4492(5) 0.094(5) Uani 0.5 1 d D U P . .
C111 C 0.5810(5) 0.9949(14) 0.4302(4) 0.107(6) Uani 0.5 1 d D U P . .
H111 H 0.602768 1.034647 0.428073 0.128 Uiso 0.5 1 calc R U P . .
C112 C 0.5787(8) 0.9045(14) 0.4148(6) 0.132(9) Uani 0.5 1 d D U P . .
H112 H 0.599936 0.879456 0.403250 0.158 Uiso 0.5 1 calc R U P . .
C113 C 0.5460(9) 0.8527(15) 0.4162(7) 0.140(10) Uani 0.5 1 d D U P . .
H113 H 0.545278 0.790919 0.405821 0.168 Uiso 0.5 1 calc R U P . .
C114 C 0.5139(8) 0.8839(14) 0.4318(6) 0.134(8) Uani 0.5 1 d D U P . .
H114 H 0.491596 0.844920 0.432713 0.161 Uiso 0.5 1 calc R U P . .
C115 C 0.5152(6) 0.9735(14) 0.4460(6) 0.107(6) Uani 0.5 1 d D U P . .
H115 H 0.492198 1.000296 0.453560 0.129 Uiso 0.5 1 calc R U P . .
C201 C 0.7434(6) 0.6591(19) 0.7779(8) 0.180(12) Uani 0.516(8) 1 d D U P D 1
C202 C 0.7056(6) 0.670(2) 0.7845(7) 0.153(10) Uani 0.516(8) 1 d D U P D 1
H202 H 0.688063 0.716328 0.769519 0.184 Uiso 0.516(8) 1 calc R U P D 1
C203 C 0.6932(5) 0.612(2) 0.8135(8) 0.155(11) Uani 0.516(8) 1 d D U P D 1
H203 H 0.667443 0.621962 0.819822 0.186 Uiso 0.516(8) 1 calc R U P D 1
C204 C 0.7165(7) 0.542(2) 0.8335(8) 0.168(12) Uani 0.516(8) 1 d D U P D 1
H204 H 0.707475 0.501569 0.852888 0.202 Uiso 0.516(8) 1 calc R U P D 1
C205 C 0.7538(8) 0.533(2) 0.8242(10) 0.197(14) Uani 0.516(8) 1 d D U P D 1
H205 H 0.770370 0.482684 0.836565 0.236 Uiso 0.516(8) 1 calc R U P D 1
C206 C 0.7686(5) 0.594(2) 0.7975(9) 0.174(12) Uani 0.516(8) 1 d D U P D 1
H206 H 0.795437 0.589933 0.793474 0.209 Uiso 0.516(8) 1 calc R U P D 1
C207 C 0.7584(6) 0.7155(19) 0.7446(7) 0.161(11) Uani 0.516(8) 1 d D U P D 1
H207 H 0.788128 0.714364 0.746245 0.193 Uiso 0.516(8) 1 calc R U P D 1
O208 O 0.7317(6) 0.7092(19) 0.7009(7) 0.198(11) Uani 0.516(8) 1 d D U P D 1
C209 C 0.7372(8) 0.7932(18) 0.7249(9) 0.196(13) Uani 0.516(8) 1 d D U P D 1
H209 H 0.713954 0.814948 0.736962 0.236 Uiso 0.516(8) 1 calc R U P D 1
C210 C 0.7610(7) 0.869(2) 0.7053(7) 0.232(15) Uani 0.516(8) 1 d D U P D 1
C211 C 0.7473(10) 0.956(2) 0.7067(12) 0.223(18) Uani 0.516(8) 1 d D U P D 1
H211 H 0.725423 0.968362 0.719992 0.268 Uiso 0.516(8) 1 calc R U P D 1
C212 C 0.7658(13) 1.027(2) 0.6884(13) 0.25(2) Uani 0.516(8) 1 d D U P D 1
H212 H 0.754727 1.087261 0.686628 0.300 Uiso 0.516(8) 1 calc R U P D 1
C213 C 0.7997(11) 1.010(2) 0.6728(13) 0.225(18) Uani 0.516(8) 1 d D U P D 1
H213 H 0.815530 1.058596 0.665316 0.270 Uiso 0.516(8) 1 calc R U P D 1
C214 C 0.8098(9) 0.918(2) 0.6685(11) 0.186(14) Uani 0.516(8) 1 d D U P D 1
H214 H 0.827548 0.902536 0.650195 0.223 Uiso 0.516(8) 1 calc R U P D 1
C215 C 0.7946(7) 0.848(2) 0.6905(11) 0.175(13) Uani 0.516(8) 1 d D U P D 1
H215 H 0.807003 0.789170 0.694925 0.210 Uiso 0.516(8) 1 calc R U P D 1
C301 C 0.7191(7) 1.103(3) 0.6590(10) 0.206(16) Uani 0.484(8) 1 d D U P D 2
C302 C 0.7193(9) 1.011(3) 0.6640(10) 0.209(18) Uani 0.484(8) 1 d D U P D 2
H302 H 0.695524 0.975155 0.662215 0.251 Uiso 0.484(8) 1 calc R U P D 2
C303 C 0.7580(11) 0.972(3) 0.6722(15) 0.26(2) Uani 0.484(8) 1 d D U P D 2
H303 H 0.760750 0.907021 0.675080 0.316 Uiso 0.484(8) 1 calc R U P D 2
C304 C 0.7922(11) 1.026(4) 0.676(2) 0.27(2) Uani 0.484(8) 1 d D U P D 2
H304 H 0.817941 0.997335 0.684634 0.330 Uiso 0.484(8) 1 calc R U P D 2
C305 C 0.7897(9) 1.118(4) 0.6686(19) 0.29(2) Uani 0.484(8) 1 d D U P D 2
H305 H 0.813251 1.153884 0.668363 0.344 Uiso 0.484(8) 1 calc R U P D 2
C306 C 0.7519(10) 1.160(3) 0.6610(15) 0.27(2) Uani 0.484(8) 1 d D U P D 2
H306 H 0.748901 1.224588 0.657276 0.326 Uiso 0.484(8) 1 calc R U P D 2
C307 C 0.6791(7) 1.151(2) 0.6462(7) 0.168(11) Uani 0.484(8) 1 d D U P D 2
H307 H 0.680092 1.218103 0.638806 0.202 Uiso 0.484(8) 1 calc R U P D 2
O308 O 0.6481(5) 1.0959(15) 0.6172(5) 0.135(6) Uani 0.484(8) 1 d D U P D 2
C309 C 0.6446(7) 1.122(2) 0.6597(7) 0.155(10) Uani 0.484(8) 1 d D U P D 2
H309 H 0.647808 1.072316 0.682205 0.186 Uiso 0.484(8) 1 calc R U P D 2
C310 C 0.6102(7) 1.195(2) 0.6586(6) 0.161(11) Uani 0.484(8) 1 d D U P D 2
C311 C 0.6019(7) 1.2146(16) 0.6977(6) 0.132(9) Uani 0.484(8) 1 d D U P D 2
H311 H 0.615897 1.185189 0.723497 0.158 Uiso 0.484(8) 1 calc R U P D 2
C312 C 0.5715(9) 1.2800(18) 0.6981(7) 0.151(11) Uani 0.484(8) 1 d D U P D 2
H312 H 0.566162 1.299750 0.724881 0.181 Uiso 0.484(8) 1 calc R U P D 2
C313 C 0.5495(11) 1.316(3) 0.6602(8) 0.206(15) Uani 0.484(8) 1 d D U P D 2
H313 H 0.525073 1.348234 0.659344 0.247 Uiso 0.484(8) 1 calc R U P D 2
C314 C 0.5642(12) 1.303(3) 0.6236(8) 0.204(16) Uani 0.484(8) 1 d D U P D 2
H314 H 0.554549 1.342029 0.599450 0.244 Uiso 0.484(8) 1 calc R U P D 2
C315 C 0.5926(8) 1.235(3) 0.6200(6) 0.165(12) Uani 0.484(8) 1 d D U P D 2
H315 H 0.598904 1.217645 0.593330 0.198 Uiso 0.484(8) 1 calc R U P D 2
C401 C 0.9009(7) 1.0926(17) 0.4283(7) 0.129(9) Uani 0.4 1 d D U P . .
C402 C 0.9346(6) 1.1052(14) 0.4151(7) 0.107(9) Uani 0.4 1 d D U P . .
H402 H 0.938930 1.081437 0.388533 0.129 Uiso 0.4 1 calc R U P . .
C403 C 0.9632(9) 1.157(3) 0.4436(10) 0.181(15) Uani 0.4 1 d D U P . .
H403 H 0.989763 1.161972 0.438807 0.217 Uiso 0.4 1 calc R U P . .
C404 C 0.9537(10) 1.200(3) 0.4785(10) 0.199(16) Uani 0.4 1 d D U P . .
H404 H 0.972399 1.241136 0.495671 0.239 Uiso 0.4 1 calc R U P . .
C405 C 0.9173(10) 1.183(2) 0.4887(10) 0.185(15) Uani 0.4 1 d D U P . .
H405 H 0.912620 1.200588 0.516070 0.222 Uiso 0.4 1 calc R U P . .
C406 C 0.8868(8) 1.1391(15) 0.4579(8) 0.126(10) Uani 0.4 1 d D U P . .
H406 H 0.858963 1.142622 0.458229 0.151 Uiso 0.4 1 calc R U P . .
C407 C 0.8711(7) 1.0297(16) 0.4014(7) 0.121(9) Uani 0.4 1 d D U P . .
H407 H 0.881495 0.999331 0.377565 0.145 Uiso 0.4 1 calc R U P . .
O408 O 0.8480(8) 0.9664(19) 0.4234(8) 0.168(10) Uani 0.4 1 d D U P . .
C409 C 0.8297(8) 1.036(2) 0.3928(11) 0.163(12) Uani 0.4 1 d D U P . .
H409 H 0.817536 1.091415 0.404127 0.196 Uiso 0.4 1 calc R U P . .
C410 C 0.8039(9) 0.985(3) 0.3529(10) 0.25(2) Uani 0.4 1 d D U P . .
C411 C 0.8208(14) 0.912(3) 0.3377(14) 0.28(2) Uani 0.4 1 d D U P . .
H411 H 0.847324 0.892009 0.351048 0.335 Uiso 0.4 1 calc R U P . .
C412 C 0.7986(18) 0.865(3) 0.3020(16) 0.33(3) Uani 0.4 1 d D U P . .
H412 H 0.810842 0.820050 0.287289 0.399 Uiso 0.4 1 calc R U P . .
C413 C 0.7584(18) 0.886(4) 0.2884(15) 0.34(3) Uani 0.4 1 d D U P . .
H413 H 0.740653 0.843933 0.270625 0.405 Uiso 0.4 1 calc R U P . .
C414 C 0.7440(13) 0.968(4) 0.3005(14) 0.28(3) Uani 0.4 1 d D U P . .
H414 H 0.717573 0.987729 0.286933 0.340 Uiso 0.4 1 calc R U P . .
C415 C 0.7677(12) 1.023(3) 0.3325(12) 0.28(2) Uani 0.4 1 d D U P . .
H415 H 0.759383 1.082086 0.339739 0.331 Uiso 0.4 1 calc R U P . .
C501 C 0.5402(19) 1.093(5) 0.591(2) 0.25(3) Uani 0.3 1 d D U P E 1
H50A H 0.532945 1.104122 0.559942 0.377 Uiso 0.3 1 calc R U P E 1
H50B H 0.552013 1.031377 0.596914 0.377 Uiso 0.3 1 calc R U P E 1
H50C H 0.516051 1.097829 0.603215 0.377 Uiso 0.3 1 calc R U P E 1
C502 C 0.5712(15) 1.166(4) 0.6127(16) 0.22(2) Uani 0.3 1 d D U P E 1
C503 C 0.6099(19) 1.149(7) 0.597(2) 0.25(4) Uani 0.3 1 d D U P E 1
H50D H 0.604770 1.158665 0.565570 0.371 Uiso 0.3 1 calc R U P E 1
H50E H 0.630988 1.191436 0.611483 0.371 Uiso 0.3 1 calc R U P E 1
H50F H 0.618796 1.084829 0.603577 0.371 Uiso 0.3 1 calc R U P E 1
C504 C 0.556(3) 1.265(4) 0.604(3) 0.29(5) Uani 0.3 1 d D U P E 1
H50G H 0.549273 1.275440 0.572262 0.433 Uiso 0.3 1 calc R U P E 1
H50H H 0.532615 1.275240 0.615770 0.433 Uiso 0.3 1 calc R U P E 1
H50I H 0.577802 1.308313 0.616918 0.433 Uiso 0.3 1 calc R U P E 1
C505 C 0.607(2) 1.070(4) 0.661(2) 0.21(3) Uani 0.3 1 d D U P E 1
H50J H 0.616765 1.051825 0.691136 0.316 Uiso 0.3 1 calc R U P E 1
H50K H 0.592063 1.019223 0.644502 0.316 Uiso 0.3 1 calc R U P E 1
H50L H 0.630590 1.085042 0.648407 0.316 Uiso 0.3 1 calc R U P E 1
O506 O 0.5818(15) 1.150(4) 0.6584(15) 0.24(2) Uani 0.3 1 d D U P E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
N7 Zn3A N6 106.1(4) . . ?
N7 Zn3A Cl5A 111.8(5) . . ?
N6 Zn3A Cl5A 110.9(5) . . ?
N7 Zn3A Cl6A 102.5(5) . . ?
N6 Zn3A Cl6A 100.7(5) . . ?
Cl5A Zn3A Cl6A 123.2(5) . . ?
N6 Zn3B Cl6B 100.5(10) . . ?
N6 Zn3B Cl5B 118.3(12) . . ?
Cl6B Zn3B Cl5B 123.5(13) . . ?
N6 Zn3B N7 95.7(10) . . ?
Cl6B Zn3B N7 103.1(10) . . ?
Cl5B Zn3B N7 111.4(12) . . ?
N7 Zn3C Cl5C 97.5(4) . . ?
N7 Zn3C N6 95.5(4) . . ?
Cl5C Zn3C N6 101.2(4) . . ?
N7 Zn3C Cl6C 117.2(4) . . ?
Cl5C Zn3C Cl6C 124.8(3) . . ?
N6 Zn3C Cl6C 115.4(4) . . ?
N24 Zn6A N17 102.1(2) . 3_455 ?
N24 Zn6A Cl1C 107.5(2) . . ?
N17 Zn6A Cl1C 109.09(19) 3_455 . ?
N24 Zn6A Cl2C 108.9(2) . . ?
N17 Zn6A Cl2C 105.32(19) 3_455 . ?
Cl1C Zn6A Cl2C 122.08(14) . . ?
Cl2D Zn6B N24 125.9(12) . . ?
Cl2D Zn6B Cl1D 121.3(16) . . ?
N24 Zn6B Cl1D 90.8(10) . . ?
N24 Zn6B N17 91.4(6) . 3_455 ?
N23 Zn2A N5 97.0(3) 3_546 . ?
N23 Zn2A Cl4A 108.2(5) 3_546 . ?
N5 Zn2A Cl4A 109.4(5) . . ?
N23 Zn2A Cl3A 106.2(5) 3_546 . ?
N5 Zn2A Cl3A 105.4(4) . . ?
Cl4A Zn2A Cl3A 126.6(6) . . ?
N5 Zn2B N23 99.1(5) . 3_546 ?
N5 Zn2B Cl3B 108.8(7) . . ?
N23 Zn2B Cl3B 112.0(9) 3_546 . ?
N5 Zn2B Cl4B 104.8(8) . . ?
N23 Zn2B Cl4B 104.7(8) 3_546 . ?
Cl3B Zn2B Cl4B 124.4(8) . . ?
N1 Zn1 N11 102.3(2) . 3_445 ?
N1 Zn1 Cl1 106.80(18) . . ?
N11 Zn1 Cl1 105.13(16) 3_445 . ?
N1 Zn1 Cl2 106.19(15) . . ?
N11 Zn1 Cl2 107.51(18) 3_445 . ?
Cl1 Zn1 Cl2 126.51(10) . . ?
C3 N1 C4 117.9(5) . . ?
C3 N1 Zn1 120.8(4) . . ?
C4 N1 Zn1 121.2(4) . . ?
C5 C1 C2 118.1(5) . . ?
C5 C1 C6 121.7(5) . . ?
C2 C1 C6 120.2(5) . . ?
C7 N2 C6 114.4(5) . . ?
C3 C2 C1 119.1(5) . . ?
N12 Zn4 N13 100.9(2) . . ?
N12 Zn4 Cl8 104.7(2) . . ?
N13 Zn4 Cl8 108.97(19) . . ?
N12 Zn4 Cl7 109.23(19) . . ?
N13 Zn4 Cl7 107.19(18) . . ?
Cl8 Zn4 Cl7 123.57(12) . . ?
C8 N4 C7 114.5(5) . . ?
N1 C4 C5 123.0(5) . . ?
C16 N6 C17 116.7(7) . . ?
C16 N6 Zn3A 117.1(8) . . ?
C17 N6 Zn3A 126.2(9) . . ?
C16 N6 Zn3B 110.8(9) . . ?
C17 N6 Zn3B 131.8(10) . . ?
C16 N6 Zn3C 139.9(7) . . ?
C17 N6 Zn3C 103.3(8) . . ?
N3 C6 N2 124.5(5) . . ?
N3 C6 C1 118.5(5) . . ?
N2 C6 C1 117.0(5) . . ?
N19 Zn5 N18 103.37(19) . . ?
N19 Zn5 Cl10 105.75(16) . . ?
N18 Zn5 Cl10 106.15(19) . . ?
N19 Zn5 Cl9 108.06(16) . . ?
N18 Zn5 Cl9 105.66(16) . . ?
Cl10 Zn5 Cl9 125.78(9) . . ?
C12 N5 C11 118.3(5) . . ?
C12 N5 Zn2B 123.6(5) . . ?
C11 N5 Zn2B 118.0(5) . . ?
C12 N5 Zn2A 121.1(4) . . ?
C11 N5 Zn2A 120.0(4) . . ?
C4 C5 C1 119.0(5) . . ?
C26 N9 C24 113.4(5) . . ?
C13 C9 C10 119.7(5) . . ?
C13 C9 C8 119.9(5) . . ?
C10 C9 C8 120.4(4) . . ?
C24 N8 C25 114.2(6) . . ?
N4 C8 N3 125.5(5) . . ?
N4 C8 C9 116.5(5) . . ?
N3 C8 C9 118.0(5) . . ?
C22 N7 C21 117.1(9) . . ?
C22 N7 Zn3A 116.6(9) . . ?
C21 N7 Zn3A 126.3(9) . . ?
C22 N7 Zn3C 135.5(7) . . ?
C21 N7 Zn3C 106.2(8) . . ?
C22 N7 Zn3B 111.5(9) . . ?
C21 N7 Zn3B 131.3(9) . . ?
N2 C7 N4 126.0(5) . . ?
N2 C7 C14 117.2(5) . . ?
N4 C7 C14 116.8(5) . . ?
C25 N10 C26 114.5(5) . . ?
C9 C10 C11 117.6(5) . . ?
C30 N11 C29 119.0(6) . . ?
C30 N11 Zn1 120.2(4) . 3 ?
C29 N11 Zn1 120.7(5) . 3 ?
N5 C11 C10 122.9(5) . . ?
C34 N12 C35 117.9(6) . . ?
C34 N12 Zn4 120.6(5) . . ?
C35 N12 Zn4 120.7(5) . . ?
N5 C12 C13 123.0(5) . . ?
C39 N13 C40 116.7(5) . . ?
C39 N13 Zn4 120.8(4) . . ?
C40 N13 Zn4 122.4(4) . . ?
C9 C13 C12 118.2(5) . . ?
C18 C14 C15 119.5(6) . . ?
C18 C14 C7 119.8(6) . . ?
C15 C14 C7 120.6(6) . . ?
C43 N14 C42 115.3(4) . . ?
N6 C16 C15 126.0(10) . . ?
C44 N16 C42 114.5(4) . . ?
C14 C15 C16 116.1(10) . . ?
C44 N15 C43 114.0(4) . . ?
C14 C18 C17 116.6(9) . . ?
C52 N18 C53 117.7(5) . . ?
C52 N18 Zn5 122.1(4) . . ?
C53 N18 Zn5 120.2(4) . . ?
N6 C17 C18 125.0(11) . . ?
C48 N17 C47 119.8(5) . . ?
C48 N17 Zn6A 120.6(4) . 3_545 ?
C47 N17 Zn6A 119.6(4) . 3_545 ?
C48 N17 Zn6B 146.0(6) . 3_545 ?
C47 N17 Zn6B 94.0(6) . 3_545 ?
Zn6A N17 Zn6B 25.6(4) 3_545 3_545 ?
C20 C19 C23 117.9(9) . . ?
C20 C19 C24 121.9(8) . . ?
C23 C19 C24 120.2(7) . . ?
C57 N19 C58 118.1(5) . . ?
C57 N19 Zn5 121.7(4) . . ?
C58 N19 Zn5 119.9(4) . . ?
C21 C20 C19 119.2(11) . . ?
C60 N20 C62 113.9(5) . . ?
N7 C21 C20 123.6(11) . . ?
C61 N21 C60 114.1(5) . . ?
N7 C22 C23 124.5(11) . . ?
C61 N22 C62 115.3(5) . . ?
C19 C23 C22 117.7(10) . . ?
C66 N23 C65 118.3(6) . . ?
C66 N23 Zn2B 115.0(10) . 3_454 ?
C65 N23 Zn2B 125.8(10) . 3_454 ?
C66 N23 Zn2A 124.1(5) . 3_454 ?
C65 N23 Zn2A 116.9(6) . 3_454 ?
N8 C24 N9 126.5(7) . . ?
N8 C24 C19 117.1(6) . . ?
N9 C24 C19 116.5(6) . . ?
C70 N24 C71 116.4(7) . . ?
C70 N24 Zn6A 122.8(5) . . ?
C71 N24 Zn6A 120.8(6) . . ?
C70 N24 Zn6B 142.2(6) . . ?
C71 N24 Zn6B 96.9(7) . . ?
N10 C25 N8 125.5(5) . . ?
N10 C25 C32 116.7(6) . . ?
N8 C25 C32 117.9(5) . . ?
N9 C26 N10 125.9(6) . . ?
N9 C26 C27 117.5(5) . . ?
N10 C26 C27 116.6(6) . . ?
C28 C27 C31 118.9(6) . . ?
C28 C27 C26 121.4(5) . . ?
C31 C27 C26 119.7(7) . . ?
C27 C28 C29 118.8(5) . . ?
N11 C29 C28 122.6(6) . . ?
N11 C30 C31 121.2(7) . . ?
C27 C31 C30 119.0(8) . . ?
N12 C34 C33 122.6(7) . . ?
C32 C33 C34 119.6(8) . . ?
C36 C32 C33 117.6(6) . . ?
C36 C32 C25 121.7(5) . . ?
C33 C32 C25 120.6(6) . . ?
C32 C36 C35 119.8(6) . . ?
N12 C35 C36 122.4(7) . . ?
C38 C37 C41 116.9(5) . . ?
C38 C37 C42 122.6(5) . . ?
C41 C37 C42 120.5(5) . . ?
N13 C39 C38 123.2(5) . . ?
C39 C38 C37 119.9(5) . . ?
C41 C40 N13 123.4(5) . . ?
C40 C41 C37 119.9(5) . . ?
N14 C42 N16 124.3(5) . . ?
N14 C42 C37 117.6(4) . . ?
N16 C42 C37 118.0(4) . . ?
N14 C43 N15 125.6(5) . . ?
N14 C43 C45 117.7(5) . . ?
N15 C43 C45 116.7(5) . . ?
N16 C44 N15 126.1(5) . . ?
N16 C44 C50 117.9(4) . . ?
N15 C44 C50 116.0(4) . . ?
C46 C45 C49 117.9(5) . . ?
C46 C45 C43 121.5(5) . . ?
C49 C45 C43 120.6(5) . . ?
C45 C46 C47 119.7(6) . . ?
N17 C47 C46 121.5(6) . . ?
N17 C48 C49 122.6(6) . . ?
C48 C49 C45 118.5(6) . . ?
C51 C50 C54 118.9(5) . . ?
C51 C50 C44 120.1(5) . . ?
C54 C50 C44 121.0(5) . . ?
C52 C51 C50 118.4(5) . . ?
N18 C52 C51 123.3(5) . . ?
N18 C53 C54 123.3(5) . . ?
C53 C54 C50 118.3(5) . . ?
C59 C55 C56 118.3(6) . . ?
C59 C55 C60 121.7(5) . . ?
C56 C55 C60 120.1(6) . . ?
C57 C56 C55 118.8(6) . . ?
N19 C57 C56 123.1(6) . . ?
N19 C58 C59 121.8(6) . . ?
C55 C59 C58 119.9(6) . . ?
N20 C60 N21 126.3(5) . . ?
N20 C60 C55 117.4(5) . . ?
N21 C60 C55 116.3(5) . . ?
N22 C61 N21 125.6(5) . . ?
N22 C61 C63 116.2(5) . . ?
N21 C61 C63 118.2(5) . . ?
N22 C62 N20 124.5(6) . . ?
N22 C62 C68 118.3(6) . . ?
N20 C62 C68 117.1(5) . . ?
C67 C63 C64 118.8(6) . . ?
C67 C63 C61 121.3(6) . . ?
C64 C63 C61 119.9(5) . . ?
C63 C64 C65 119.2(6) . . ?
N23 C65 C64 121.5(7) . . ?
N23 C66 C67 123.6(7) . . ?
C66 C67 C63 118.5(8) . . ?
C69 C68 C72 118.9(7) . . ?
C69 C68 C62 120.9(6) . . ?
C72 C68 C62 120.1(6) . . ?
C70 C69 C68 119.7(7) . . ?
N24 C70 C69 123.7(7) . . ?
N24 C71 C72 123.5(8) . . ?
C71 C72 C68 117.9(8) . . ?
C8 N3 C6 115.2(5) . . ?
N1 C3 C2 123.0(5) . . ?
C106 C101 C102 123.1(16) . . ?
C106 C101 C107 118.2(15) . . ?
C102 C101 C107 118.7(14) . . ?
C101 C102 C103 118.8(16) . . ?
C102 C103 C104 118.9(18) . . ?
C105 C104 C103 118.8(19) . . ?
C104 C105 C106 121.7(18) . . ?
C101 C106 C105 117.3(18) . . ?
C109 C107 O108 58.0(9) . . ?
C109 C107 C101 123.9(15) . . ?
O108 C107 C101 115.9(13) . . ?
C109 O108 C107 59.7(9) . . ?
O108 C109 C107 62.3(10) . . ?
O108 C109 C110 114.2(13) . . ?
C107 C109 C110 120.3(13) . . ?
C115 C110 C111 122.0(16) . . ?
C115 C110 C109 119.0(14) . . ?
C111 C110 C109 118.5(14) . . ?
C112 C111 C110 116.1(17) . . ?
C113 C112 C111 119.6(19) . . ?
C112 C113 C114 124(2) . . ?
C115 C114 C113 117.3(19) . . ?
C110 C115 C114 120.0(18) . . ?
C206 C201 C202 123(2) . . ?
C206 C201 C207 115.1(18) . . ?
C202 C201 C207 121.6(18) . . ?
C201 C202 C203 118(2) . . ?
C204 C203 C202 122.2(19) . . ?
C203 C204 C205 117(2) . . ?
C204 C205 C206 123(2) . . ?
C201 C206 C205 116.8(16) . . ?
C209 C207 O208 58.9(12) . . ?
C209 C207 C201 121.6(18) . . ?
O208 C207 C201 113(2) . . ?
C209 O208 C207 57.8(12) . . ?
C207 C209 O208 63.2(13) . . ?
C207 C209 C210 118(2) . . ?
O208 C209 C210 114(2) . . ?
C211 C210 C215 123(2) . . ?
C211 C210 C209 115(2) . . ?
C215 C210 C209 122(2) . . ?
C210 C211 C212 119(2) . . ?
C213 C212 C211 121(2) . . ?
C212 C213 C214 117(3) . . ?
C213 C214 C215 121(2) . . ?
C210 C215 C214 117(2) . . ?
C302 C301 C306 127(2) . . ?
C302 C301 C307 118(2) . . ?
C306 C301 C307 115(2) . . ?
C301 C302 C303 114(2) . . ?
C304 C303 C302 122(3) . . ?
C305 C304 C303 121(3) . . ?
C304 C305 C306 118(3) . . ?
C301 C306 C305 118(2) . . ?
C309 C307 O308 59.6(12) . . ?
C309 C307 C301 123(2) . . ?
O308 C307 C301 114(2) . . ?
C309 O308 C307 57.8(12) . . ?
C307 C309 O308 62.6(12) . . ?
C307 C309 C310 117(2) . . ?
O308 C309 C310 112.0(19) . . ?
C311 C310 C315 126(2) . . ?
C311 C310 C309 114.9(18) . . ?
C315 C310 C309 118.7(17) . . ?
C310 C311 C312 116.5(19) . . ?
C313 C312 C311 120.6(18) . . ?
C312 C313 C314 117(2) . . ?
C313 C314 C315 123(2) . . ?
C310 C315 C314 113.4(19) . . ?
C402 C401 C406 129(2) . . ?
C402 C401 C407 115.6(18) . . ?
C406 C401 C407 114.4(19) . . ?
C401 C402 C403 113.7(18) . . ?
C404 C403 C402 121(2) . . ?
C405 C404 C403 120(3) . . ?
C404 C405 C406 119(2) . . ?
C401 C406 C405 113(2) . . ?
C409 C407 O408 60.5(12) . . ?
C409 C407 C401 128(2) . . ?
O408 C407 C401 118.2(19) . . ?
C409 O408 C407 56.3(12) . . ?
C407 C409 O408 63.1(12) . . ?
C407 C409 C410 120(2) . . ?
O408 C409 C410 107(2) . . ?
C411 C410 C415 124(3) . . ?
C411 C410 C409 117(2) . . ?
C415 C410 C409 119(3) . . ?
C410 C411 C412 118(2) . . ?
C413 C412 C411 118(3) . . ?
C414 C413 C412 120(3) . . ?
C413 C414 C415 121(3) . . ?
C410 C415 C414 116(2) . . ?
O506 C502 C504 110(4) . . ?
O506 C502 C503 105(3) . . ?
C504 C502 C503 112(4) . . ?
O506 C502 C501 109(3) . . ?
C504 C502 C501 113(3) . . ?
C503 C502 C501 107(3) . . ?
C502 O506 C505 101(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
Zn3A N7 1.993(10) . ?
Zn3A N6 2.051(9) . ?
Zn3A Cl5A 2.181(12) . ?
Zn3A Cl6A 2.211(14) . ?
Zn3B N6 2.07(2) . ?
Zn3B Cl6B 2.18(3) . ?
Zn3B Cl5B 2.22(2) . ?
Zn3B N7 2.28(3) . ?
Zn3C N7 2.160(9) . ?
Zn3C Cl5C 2.175(8) . ?
Zn3C N6 2.205(9) . ?
Zn3C Cl6C 2.220(9) . ?
Zn6A N24 2.043(7) . ?
Zn6A N17 2.052(5) 3_455 ?
Zn6A Cl1C 2.191(3) . ?
Zn6A Cl2C 2.207(3) . ?
Zn6B Cl2D 1.88(7) . ?
Zn6B N24 2.131(18) . ?
Zn6B Cl1D 2.30(2) . ?
Zn6B N17 2.317(14) 3_455 ?
Zn2A N23 2.071(9) 3_546 ?
Zn2A N5 2.089(8) . ?
Zn2A Cl4A 2.178(12) . ?
Zn2A Cl3A 2.206(14) . ?
Zn2B N5 2.043(11) . ?
Zn2B N23 2.050(10) 3_546 ?
Zn2B Cl3B 2.20(2) . ?
Zn2B Cl4B 2.24(2) . ?
Zn1 N1 2.053(5) . ?
Zn1 N11 2.053(5) 3_445 ?
Zn1 Cl1 2.203(2) . ?
Zn1 Cl2 2.213(2) . ?
N1 C3 1.331(6) . ?
N1 C4 1.343(8) . ?
C1 C5 1.383(7) . ?
C1 C2 1.396(8) . ?
C1 C6 1.473(7) . ?
N2 C7 1.327(8) . ?
N2 C6 1.352(7) . ?
C2 C3 1.374(8) . ?
Zn4 N12 2.056(5) . ?
Zn4 N13 2.064(5) . ?
Zn4 Cl8 2.201(3) . ?
Zn4 Cl7 2.205(3) . ?
N4 C8 1.328(7) . ?
N4 C7 1.335(7) . ?
C4 C5 1.377(9) . ?
N6 C16 1.272(17) . ?
N6 C17 1.290(16) . ?
C6 N3 1.335(7) . ?
Zn5 N19 2.054(5) . ?
Zn5 N18 2.059(5) . ?
Zn5 Cl10 2.210(2) . ?
Zn5 Cl9 2.2114(18) . ?
N5 C12 1.316(8) . ?
N5 C11 1.336(6) . ?
N9 C26 1.334(9) . ?
N9 C24 1.340(9) . ?
C9 C13 1.369(7) . ?
C9 C10 1.388(7) . ?
C9 C8 1.492(7) . ?
N8 C24 1.328(9) . ?
N8 C25 1.333(9) . ?
C8 N3 1.331(7) . ?
N7 C22 1.300(16) . ?
N7 C21 1.335(17) . ?
C7 C14 1.507(7) . ?
N10 C25 1.333(8) . ?
N10 C26 1.337(7) . ?
C10 C11 1.395(7) . ?
N11 C30 1.305(11) . ?
N11 C29 1.308(8) . ?
N12 C34 1.312(11) . ?
N12 C35 1.335(9) . ?
C12 C13 1.401(8) . ?
N13 C39 1.335(7) . ?
N13 C40 1.355(8) . ?
C14 C18 1.367(11) . ?
C14 C15 1.378(10) . ?
N14 C43 1.322(7) . ?
N14 C42 1.339(7) . ?
C16 C15 1.391(12) . ?
N16 C44 1.329(6) . ?
N16 C42 1.345(6) . ?
N15 C44 1.335(7) . ?
N15 C43 1.335(7) . ?
C18 C17 1.395(11) . ?
N18 C52 1.332(8) . ?
N18 C53 1.342(7) . ?
N17 C48 1.312(9) . ?
N17 C47 1.316(9) . ?
C19 C20 1.381(12) . ?
C19 C23 1.386(12) . ?
C19 C24 1.487(11) . ?
N19 C57 1.332(9) . ?
N19 C58 1.351(8) . ?
C20 C21 1.363(15) . ?
N20 C60 1.317(8) . ?
N20 C62 1.344(8) . ?
N21 C61 1.325(7) . ?
N21 C60 1.336(7) . ?
C22 C23 1.393(14) . ?
N22 C61 1.310(9) . ?
N22 C62 1.339(8) . ?
N23 C66 1.338(11) . ?
N23 C65 1.349(10) . ?
N24 C70 1.341(11) . ?
N24 C71 1.367(12) . ?
C25 C32 1.484(8) . ?
C26 C27 1.500(8) . ?
C27 C28 1.322(9) . ?
C27 C31 1.389(10) . ?
C28 C29 1.408(8) . ?
C30 C31 1.398(12) . ?
C34 C33 1.381(11) . ?
C33 C32 1.369(9) . ?
C32 C36 1.364(10) . ?
C36 C35 1.371(9) . ?
C37 C38 1.384(7) . ?
C37 C41 1.395(7) . ?
C37 C42 1.472(7) . ?
C39 C38 1.365(7) . ?
C40 C41 1.345(9) . ?
C43 C45 1.474(7) . ?
C44 C50 1.503(7) . ?
C45 C46 1.369(8) . ?
C45 C49 1.394(8) . ?
C46 C47 1.398(8) . ?
C48 C49 1.390(8) . ?
C50 C51 1.384(7) . ?
C50 C54 1.393(7) . ?
C51 C52 1.370(8) . ?
C53 C54 1.363(8) . ?
C55 C59 1.357(9) . ?
C55 C56 1.406(8) . ?
C55 C60 1.498(8) . ?
C56 C57 1.366(9) . ?
C58 C59 1.385(9) . ?
C61 C63 1.488(8) . ?
C62 C68 1.488(10) . ?
C63 C67 1.386(9) . ?
C63 C64 1.391(10) . ?
C64 C65 1.394(8) . ?
C66 C67 1.375(10) . ?
C68 C69 1.369(10) . ?
C68 C72 1.400(11) . ?
C69 C70 1.357(12) . ?
C71 C72 1.369(13) . ?
C101 C106 1.343(17) . ?
C101 C102 1.349(17) . ?
C101 C107 1.48(2) . ?
C102 C103 1.374(18) . ?
C103 C104 1.38(2) . ?
C104 C105 1.35(2) . ?
C105 C106 1.37(2) . ?
C107 C109 1.43(2) . ?
C107 O108 1.468(18) . ?
O108 C109 1.406(17) . ?
C109 C110 1.53(2) . ?
C110 C115 1.355(17) . ?
C110 C111 1.406(17) . ?
C111 C112 1.390(19) . ?
C112 C113 1.35(2) . ?
C113 C114 1.37(2) . ?
C114 C115 1.37(2) . ?
C201 C206 1.328(18) . ?
C201 C202 1.355(18) . ?
C201 C207 1.51(2) . ?
C202 C203 1.37(2) . ?
C203 C204 1.35(2) . ?
C204 C205 1.37(2) . ?
C205 C206 1.39(2) . ?
C207 C209 1.40(3) . ?
C207 O208 1.48(2) . ?
O208 C209 1.42(2) . ?
C209 C210 1.57(3) . ?
C210 C211 1.34(2) . ?
C210 C215 1.357(19) . ?
C211 C212 1.39(2) . ?
C212 C213 1.37(2) . ?
C213 C214 1.38(2) . ?
C214 C215 1.39(2) . ?
C301 C302 1.34(2) . ?
C301 C306 1.37(2) . ?
C301 C307 1.50(3) . ?
C302 C303 1.40(2) . ?
C303 C304 1.38(2) . ?
C304 C305 1.36(2) . ?
C305 C306 1.39(2) . ?
C307 C309 1.40(2) . ?
C307 O308 1.47(2) . ?
O308 C309 1.43(2) . ?
C309 C310 1.57(3) . ?
C310 C311 1.359(17) . ?
C310 C315 1.360(19) . ?
C311 C312 1.40(2) . ?
C312 C313 1.37(2) . ?
C313 C314 1.37(2) . ?
C314 C315 1.40(2) . ?
C401 C402 1.316(17) . ?
C401 C406 1.324(17) . ?
C401 C407 1.48(3) . ?
C402 C403 1.39(2) . ?
C403 C404 1.37(2) . ?
C404 C405 1.37(2) . ?
C405 C406 1.41(2) . ?
C407 C409 1.38(2) . ?
C407 O408 1.48(2) . ?
O408 C409 1.44(2) . ?
C409 C410 1.56(3) . ?
C410 C411 1.34(2) . ?
C410 C415 1.37(2) . ?
C411 C412 1.39(2) . ?
C412 C413 1.37(2) . ?
C413 C414 1.36(2) . ?
C414 C415 1.39(2) . ?
C501 C502 1.54(3) . ?
C502 O506 1.43(3) . ?
C502 C504 1.52(3) . ?
C502 C503 1.53(3) . ?
C505 O506 1.44(3) . ?
