#------------------------------------------------------------------------------
#$Date: 2018-12-15 05:45:50 +0200 (Sat, 15 Dec 2018) $
#$Revision: 212613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1550362
loop_
_publ_author_name
'Makino, Masatomo'
'Matsubayashi, Kazuhiko'
'Kodama-Oda, Yukiko'
'Imawaka, Naoto'
'Mizuno, Nobuhiro'
'Kumasaka, Takashi'
'Yoshino, Katsumi'
_publ_section_title
;
 Construction of a supramolecule comprising
 [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II)
 and (5,10,15,20-tetraphenylporphyrinato)zinc(II)
;
_journal_coeditor_code           WM4090
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x181741
_journal_paper_doi               10.1107/S2414314618017418
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac
'[Zn (C96 H80 N8 O8)] [Zn (C44 H28 N4)]2, 4C H Cl3'
_chemical_formula_moiety
'C96 H80 N8 O8 Zn, 2(C44 H28 N4 Zn), 4(C H Cl3)'
_chemical_formula_sum            'C188 H140 Cl12 N16 O8 Zn3'
_chemical_formula_weight         3372.66
_chemical_name_systematic
;[2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II)
bis[(5,10,15,20-tetraphenylporphyrinato)zinc(II)] chloroform tetrasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.414(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.216(4)
_cell_length_b                   21.275(2)
_cell_length_c                   20.8210(17)
_cell_measurement_reflns_used    54508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.369
_cell_measurement_theta_min      2.059
_cell_volume                     8088(2)
_computing_cell_refinement
;
XDS (Kabsch, 2010)
;
_computing_data_collection
;
BSS (Ueno et al.,  2005)
;
_computing_data_reduction
;
XDS (Kabsch, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SPring-8 BL26B1 CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61759
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.059
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
TITL c02       P 1 21/n 1   R = 0.04
CELL   20.2160   21.2750   20.8210     90.00    115.41     90.00
SPGR P21/n
# Solvent Accessible Volume =       631
# Electrons Found in S.A.V. =       235
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.921 0.923 0.425 !      26.69 eA-3
C102 0.505 0.675 0.013 !      22.47 eA-3
C103 0.048 0.054 0.436 !      18.96 eA-3
C104 0.986 0.901 0.521 !       6.16 eA-3
C105 0.090 0.092 0.448 !       3.55 eA-3
C106 0.543 0.356 0.003 !       1.79 eA-3
C107 0.595 0.273-0.001 !       1.70 eA-3
C108 0.498 0.529 0.017 !       1.66 eA-3
C109 0.467 0.546 0.967 !       1.59 eA-3
Q110 0.503 0.366 0.013 !       1.58 eA-3
C111 0.438 0.562 0.017 !       1.52 eA-3
C112 0.965 0.893 0.459 !       1.47 eA-3
C113 0.465 0.612 0.947 !       1.47 eA-3
C114 0.995 0.911 0.568 !       1.15 eA-3
Q115 0.938 0.878 0.440 !       1.09 eA-3
C116 0.427 0.628 0.000 !       1.07 eA-3
Q117 0.456 0.561 0.126 !       1.02 eA-3
Q118 0.548 0.703 0.061 !       1.00 eA-3
Q119 0.981 0.175 0.420 !       0.99 eA-3
Q120 0.999 0.219 0.467 !       0.96 eA-3
Q121 0.595 0.469 0.110 !       0.96 eA-3
Q122 0.462 0.599 0.908 !       0.96 eA-3
Q123 0.486 0.298 0.940 !       0.95 eA-3
Q124 0.388 0.549 0.876 !       0.95 eA-3
Q125 0.008 0.835 0.469 !       0.93 eA-3
Q126 0.958 0.205 0.477 !       0.85 eA-3
Q127 0.926 0.964 0.594 !       0.83 eA-3
Q128 0.569 0.420 0.125 !       0.82 eA-3
Q129 0.431 0.580 0.875 !       0.82 eA-3
Q130 0.875 0.907 0.374 !       0.81 eA-3
Q131 0.026 0.073 0.575 !       0.81 eA-3
Q132 0.109 0.071 0.641 !       0.73 eA-3
C133 0.011 0.923 0.611 !       0.73 eA-3
C134 0.588 0.466 0.959 !       0.73 eA-3
C135 0.448 0.555 0.890 !       0.62 eA-3
Q136 0.027 0.559 0.219 !       0.60 eA-3
Q137 0.642 0.577 0.704 !       0.55 eA-3
Q138 0.640 0.577 0.969 !       0.52 eA-3
;
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.696
_refine_ls_extinction_coef       0.00138(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         16900
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+10.9858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                15721
_reflns_number_total             16900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4090sup1.cif
_cod_data_source_block           I
_cod_database_code               1550362
_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   0.811
_shelx_estimated_absorpt_t_max   0.844
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.500000 0.500000 0.500000 0.00998(7) Uani d 1 . .
O O1 0.68081(7) 0.16815(6) 0.54821(7) 0.0157(3) Uani d 1 . .
O O2 0.74682(7) 0.22143(6) 0.48340(8) 0.0164(3) Uani d 1 . .
O O3 0.73646(8) 0.62773(6) 0.30964(8) 0.0203(2) Uani d 1 . .
O O4 0.67847(8) 0.72992(6) 0.32347(8) 0.0188(3) Uani d 1 . .
N N1 0.55163(8) 0.54354(6) 0.45134(8) 0.0085(3) Uani d 1 . .
N N2 0.61527(8) 0.45604(6) 0.42897(8) 0.0089(3) Uani d 1 . .
N N3 0.53736(8) 0.41834(6) 0.48214(8) 0.0093(3) Uani d 1 . .
N N4 0.51002(8) 0.64975(6) 0.45427(8) 0.0095(3) Uani d 1 . .
C C1 0.60331(11) 0.09610(8) 0.57114(11) 0.0172(4) Uani d 1 . .
C C2 0.56284(12) 0.08463(10) 0.49289(11) 0.0244(4) Uani d 1 . .
H H2A 0.540602 0.123980 0.468848 0.037 Uiso calc 1 . .
H H2B 0.524417 0.053258 0.484108 0.037 Uiso calc 1 . .
H H2C 0.597008 0.069135 0.474458 0.037 Uiso calc 1 . .
C C3 0.76046(13) 0.20000(11) 0.69371(13) 0.0309(5) Uani d 1 . .
H H3A 0.741822 0.239805 0.668793 0.046 Uiso calc 1 . .
H H3B 0.800853 0.185040 0.683575 0.046 Uiso calc 1 . .
H H3C 0.778096 0.206456 0.745019 0.046 Uiso calc 1 . .
C C4 0.86945(13) 0.59944(12) 0.42521(13) 0.0323(5) Uani d 1 . .
H H4A 0.920790 0.588036 0.453843 0.048 Uiso calc 1 . .
H H4B 0.841745 0.593857 0.453570 0.048 Uiso calc 1 . .
H H4C 0.866528 0.643463 0.410361 0.048 Uiso calc 1 . .
C C5 0.67099(14) 0.56114(13) 0.18184(14) 0.0390(6) Uani d 1 . .
H H5A 0.631653 0.559114 0.197396 0.058 Uiso calc 1 . .
H H5B 0.658949 0.533727 0.140494 0.058 Uiso calc 1 . .
H H5C 0.676334 0.604492 0.168874 0.058 Uiso calc 1 . .
C C6 0.60826(10) 0.67840(8) 0.37815(10) 0.0124(3) Uani d 1 . .
H H6 0.585721 0.716366 0.382407 0.015 Uiso calc 1 . .
C C7 0.53128(9) 0.36277(8) 0.51247(9) 0.0089(3) Uani d 1 . .
C C8 0.54841(9) 0.60672(8) 0.43861(9) 0.0090(3) Uani d 1 . .
C C9 0.59685(9) 0.51641(8) 0.42595(9) 0.0088(3) Uani d 1 . .
C C10 0.62535(9) 0.56540(8) 0.39548(9) 0.0101(3) Uani d 1 . .
C C11 0.59012(9) 0.41191(8) 0.45775(9) 0.0091(3) Uani d 1 . .
C C12 0.63395(11) 0.78305(8) 0.30971(11) 0.0180(4) Uani d 1 . .
C C13 0.61861(9) 0.34791(8) 0.47169(9) 0.0093(3) Uani d 1 . .
C C14 0.59961(9) 0.25684(8) 0.53264(9) 0.0105(3) Uani d 1 . .
H H14 0.574043 0.236517 0.555875 0.013 Uiso calc 1 . .
C C15 0.83975(14) 0.26771(12) 0.37508(15) 0.0356(6) Uani d 1 . .
H H15 0.835282 0.262574 0.328061 0.043 Uiso calc 1 . .
C C16 0.67474(9) 0.31761(8) 0.46164(9) 0.0112(3) Uani d 1 . .
H H16 0.699665 0.337681 0.437624 0.013 Uiso calc 1 . .
C C17 0.69253(9) 0.25743(8) 0.48797(10) 0.0120(3) Uani d 1 . .
C C18 0.58185(9) 0.31771(8) 0.50616(9) 0.0092(3) Uani d 1 . .
C C19 0.68995(10) 0.62091(9) 0.34140(10) 0.0147(4) Uani d 1 . .
C C20 0.59341(9) 0.62155(8) 0.40222(9) 0.0097(3) Uani d 1 . .
C C21 0.56708(12) 0.78316(9) 0.24985(11) 0.0203(4) Uani d 1 . .
C C22 0.67449(10) 0.56435(8) 0.36482(10) 0.0129(3) Uani d 1 . .
H H22 0.696564 0.526253 0.360166 0.016 Uiso calc 1 . .
C C23 0.78749(12) 0.24107(10) 0.39372(12) 0.0245(4) Uani d 1 . .
C C24 0.79648(10) 0.25088(8) 0.46278(11) 0.0173(3) Uani d 1 . .
C C25 0.65682(10) 0.67750(8) 0.34796(10) 0.0139(3) Uani d 1 . .
C C26 0.90587(13) 0.30882(10) 0.49253(17) 0.0372(6) Uani d 1 . .
H H26 0.946792 0.331361 0.525804 0.045 Uiso calc 1 . .
C C27 0.68390(13) 0.11697(10) 0.71670(11) 0.0247(4) Uani d 1 . .
H H27 0.710898 0.123795 0.766323 0.030 Uiso calc 1 . .
C C28 0.65937(10) 0.13984(8) 0.59692(10) 0.0141(3) Uani d 1 . .
C C29 0.65563(9) 0.22739(8) 0.52379(9) 0.0112(3) Uani d 1 . .
C C30 0.77244(11) 0.57341(9) 0.30418(12) 0.0203(2) Uani d 1 . .
C C31 0.77862(14) 0.48609(11) 0.23673(14) 0.0335(5) Uani d 1 . .
H H31 0.759717 0.461847 0.194308 0.040 Uiso calc 1 . .
C C32 0.72481(13) 0.20312(11) 0.34278(13) 0.0309(5) Uani d 1 . .
H H32A 0.678728 0.224789 0.333155 0.046 Uiso calc 1 . .
H H32B 0.724829 0.161745 0.363474 0.046 Uiso calc 1 . .
H H32C 0.729739 0.197915 0.298265 0.046 Uiso calc 1 . .
C C33 0.89774(14) 0.30136(12) 0.42371(18) 0.0421(7) Uani d 1 . .
H H33 0.932464 0.319614 0.409785 0.051 Uiso calc 1 . .
C C34 0.55033(13) 0.88975(10) 0.27993(13) 0.0284(5) Uani d 1 . .
H H34 0.521064 0.926604 0.270046 0.034 Uiso calc 1 . .
C C35 0.53963(13) 0.72610(10) 0.20334(12) 0.0256(4) Uani d 1 . .
H H35A 0.580943 0.704365 0.200324 0.038 Uiso calc 1 . .
H H35B 0.504537 0.739002 0.155640 0.038 Uiso calc 1 . .
H H35C 0.515510 0.697723 0.223741 0.038 Uiso calc 1 . .
C C36 0.84235(14) 0.46768(11) 0.29304(15) 0.0348(6) Uani d 1 . .
H H36 0.866128 0.430156 0.289651 0.042 Uiso calc 1 . .
C C37 0.74147(12) 0.53981(10) 0.24115(13) 0.0261(5) Uani d 1 . .
C C38 0.87213(12) 0.50315(11) 0.35443(14) 0.0296(5) Uani d 1 . .
H H38 0.916418 0.490024 0.392724 0.035 Uiso calc 1 . .
C C39 0.58867(12) 0.06231(9) 0.62096(12) 0.0232(4) Uani d 1 . .
H H39 0.550478 0.031989 0.605277 0.028 Uiso calc 1 . .
C C40 0.73327(14) 0.83225(11) 0.41917(13) 0.0300(5) Uani d 1 . .
H H40A 0.743383 0.789081 0.437199 0.045 Uiso calc 1 . .
H H40B 0.731499 0.859864 0.456075 0.045 Uiso calc 1 . .
H H40C 0.772106 0.846429 0.406280 0.045 Uiso calc 1 . .
C C41 0.86128(13) 0.29108(12) 0.58786(14) 0.0355(6) Uani d 1 . .
H H41A 0.820210 0.316250 0.586777 0.053 Uiso calc 1 . .
H H41B 0.907476 0.312309 0.617272 0.053 Uiso calc 1 . .
H H41C 0.860521 0.249597 0.607994 0.053 Uiso calc 1 . .
C C42 0.83776(11) 0.55809(10) 0.36072(12) 0.0217(4) Uani d 1 . .
C C43 0.61742(13) 0.88815(9) 0.33805(12) 0.0260(5) Uani d 1 . .
H H43 0.634243 0.924406 0.367232 0.031 Uiso calc 1 . .
C C44 0.70021(11) 0.15212(9) 0.66883(11) 0.0193(4) Uani d 1 . .
C C45 0.52537(12) 0.83797(10) 0.23591(13) 0.0256(4) Uani d 1 . .
H H45 0.479232 0.839742 0.195670 0.031 Uiso calc 1 . .
C C46 0.62920(14) 0.07252(10) 0.69297(12) 0.0269(5) Uani d 1 . .
H H46 0.619181 0.048635 0.726332 0.032 Uiso calc 1 . .
C C47 0.66128(12) 0.83436(9) 0.35504(11) 0.0215(4) Uani d 1 . .
C C48 0.85460(12) 0.28359(9) 0.51394(13) 0.0261(5) Uani d 1 . .
Zn Zn2 0.39384(2) 0.41679(2) 0.34482(2) 0.01065(6) Uani d 1 . .
N N5 0.44485(8) 0.46055(7) 0.29229(8) 0.0120(3) Uani d 1 . .
N N6 0.33761(8) 0.37279(7) 0.39268(8) 0.0115(3) Uani d 1 . .
N N7 0.34715(8) 0.50037(7) 0.35269(8) 0.0135(3) Uani d 1 . .
N N8 0.43642(8) 0.33343(7) 0.33379(8) 0.0111(3) Uani d 1 . .
C C49 0.26457(10) 0.57107(9) 0.35957(11) 0.0172(4) Uani d 1 . .
H H49 0.227223 0.588622 0.370225 0.021 Uiso calc 1 . .
C C50 0.47186(10) 0.22969(8) 0.34670(10) 0.0149(4) Uani d 1 . .
H H50 0.475168 0.186451 0.359078 0.018 Uiso calc 1 . .
C C51 0.28889(9) 0.39896(8) 0.41481(9) 0.0117(3) Uani d 1 . .
C C52 0.49125(10) 0.43348(8) 0.26774(10) 0.0137(3) Uani d 1 . .
C C53 0.15067(11) 0.54246(9) 0.48395(11) 0.0194(4) Uani d 1 . .
H H53 0.156327 0.573853 0.518377 0.023 Uiso calc 1 . .
C C54 0.48444(10) 0.53517(9) 0.23714(10) 0.0165(4) Uani d 1 . .
H H54 0.491102 0.574653 0.219422 0.020 Uiso calc 1 . .
C C55 0.34195(10) 0.31005(8) 0.40990(9) 0.0122(3) Uani d 1 . .
C C56 0.29622(10) 0.29738(8) 0.44533(10) 0.0147(3) Uani d 1 . .
H H56 0.289853 0.257874 0.463193 0.018 Uiso calc 1 . .
C C57 0.39476(10) 0.56733(8) 0.28496(10) 0.0135(3) Uani d 1 . .
C C58 0.68766(14) 0.35076(12) 0.25550(16) 0.0384(6) Uani d 1 . .
H H58 0.736394 0.366345 0.277122 0.046 Uiso calc 1 . .
C C59 0.26398(10) 0.35196(8) 0.44858(10) 0.0143(3) Uani d 1 . .
H H59 0.230862 0.358131 0.469401 0.017 Uiso calc 1 . .
C C60 0.51101(10) 0.37011(8) 0.27394(10) 0.0137(3) Uani d 1 . .
C C61 0.43923(10) 0.52288(8) 0.27309(10) 0.0132(3) Uani d 1 . .
C C62 0.26551(9) 0.46168(8) 0.40480(10) 0.0126(3) Uani d 1 . .
C C63 0.51580(10) 0.48024(9) 0.23310(10) 0.0165(4) Uani d 1 . .
H H63 0.548093 0.473710 0.211409 0.020 Uiso calc 1 . .
C C64 0.38693(10) 0.63029(8) 0.25032(10) 0.0147(3) Uani d 1 . .
C C65 0.42708(10) 0.27640(8) 0.35929(9) 0.0122(3) Uani d 1 . .
C C66 0.50811(10) 0.25898(8) 0.31407(10) 0.0160(4) Uani d 1 . .
H H66 0.542175 0.240351 0.299504 0.019 Uiso calc 1 . .
C C67 0.29288(10) 0.50837(8) 0.37522(10) 0.0136(3) Uani d 1 . .
C C68 0.40533(13) 0.17957(10) 0.48381(12) 0.0257(5) Uani d 1 . .
H H68 0.431188 0.208723 0.520666 0.031 Uiso calc 1 . .
C C69 0.35181(10) 0.55631(8) 0.32160(10) 0.0145(3) Uani d 1 . .
C C70 0.38248(10) 0.26475(8) 0.39374(9) 0.0122(3) Uani d 1 . .
C C71 0.20302(10) 0.47882(8) 0.42156(10) 0.0129(3) Uani d 1 . .
C C72 0.54560(13) 0.30721(10) 0.19119(12) 0.0260(5) Uani d 1 . .
H H72 0.496553 0.292531 0.168233 0.031 Uiso calc 1 . .
C C73 0.30072(10) 0.60051(8) 0.32697(11) 0.0171(4) Uani d 1 . .
H H73 0.293716 0.642736 0.310548 0.021 Uiso calc 1 . .
C C74 0.13501(10) 0.45010(9) 0.38492(10) 0.0159(4) Uani d 1 . .
H H74 0.129502 0.418036 0.351240 0.019 Uiso calc 1 . .
C C75 0.56506(11) 0.34988(9) 0.24672(11) 0.0187(4) Uani d 1 . .
C C76 0.37610(10) 0.19836(8) 0.41340(11) 0.0159(4) Uani d 1 . .
C C77 0.33078(14) 0.09330(10) 0.37734(17) 0.0365(6) Uani d 1 . .
H H77 0.305462 0.063780 0.340734 0.044 Uiso calc 1 . .
C C78 0.35706(11) 0.63429(9) 0.17654(11) 0.0194(4) Uani d 1 . .
H H78 0.344949 0.597001 0.148755 0.023 Uiso calc 1 . .
C C79 0.63663(12) 0.37220(10) 0.27855(13) 0.0259(5) Uani d 1 . .
H H79 0.650568 0.402068 0.315998 0.031 Uiso calc 1 . .
C C80 0.36249(12) 0.74687(9) 0.18325(12) 0.0244(4) Uani d 1 . .
H H80 0.353164 0.786629 0.160262 0.029 Uiso calc 1 . .
C C81 0.07529(10) 0.46782(9) 0.39709(11) 0.0187(4) Uani d 1 . .
H H81 0.029243 0.447887 0.371896 0.022 Uiso calc 1 . .
C C82 0.33932(12) 0.15473(9) 0.36025(13) 0.0248(4) Uani d 1 . .
H H82 0.319877 0.167179 0.311778 0.030 Uiso calc 1 . .
C C83 0.48548(10) 0.32396(8) 0.30539(10) 0.0128(3) Uani d 1 . .
C C84 0.34491(12) 0.69239(10) 0.14341(11) 0.0248(4) Uani d 1 . .
H H84 0.324365 0.694744 0.093001 0.030 Uiso calc 1 . .
C C85 0.08297(11) 0.51469(10) 0.44613(11) 0.0209(4) Uani d 1 . .
H H85 0.041930 0.527678 0.453727 0.025 Uiso calc 1 . .
C C86 0.59716(17) 0.28581(11) 0.16889(15) 0.0382(6) Uani d 1 . .
H H86 0.583436 0.256409 0.131007 0.046 Uiso calc 1 . .
C C87 0.35910(16) 0.07514(10) 0.44756(18) 0.0419(7) Uani d 1 . .
H H87 0.352702 0.033195 0.459511 0.050 Uiso calc 1 . .
C C88 0.66842(16) 0.30727(13) 0.20178(17) 0.0443(7) Uani d 1 . .
H H88 0.704052 0.291984 0.187285 0.053 Uiso calc 1 . .
C C89 0.40584(10) 0.68551(9) 0.29003(10) 0.0165(4) Uani d 1 . .
H H89 0.427293 0.683405 0.340483 0.020 Uiso calc 1 . .
C C90 0.39654(16) 0.11762(12) 0.50021(15) 0.0388(6) Uani d 1 . .
H H90 0.416757 0.104602 0.548514 0.047 Uiso calc 1 . .
C C91 0.21007(10) 0.52464(9) 0.47175(10) 0.0164(4) Uani d 1 . .
H H91 0.256307 0.543946 0.497996 0.020 Uiso calc 1 . .
C C92 0.39367(11) 0.74352(9) 0.25663(11) 0.0206(4) Uani d 1 . .
H H92 0.406744 0.780952 0.284154 0.025 Uiso calc 1 . .
Cl Cl4 0.94297(4) 0.42044(3) 0.74187(4) 0.04808(18) Uani d 1 . .
Cl Cl5 1.05152(3) 0.36172(2) 0.70601(3) 0.02959(12) Uani d 1 . .
Cl Cl6 1.09747(5) 0.43513(3) 0.83329(4) 0.05050(19) Uani d 1 . .
C C94 1.03091(15) 0.42686(10) 0.74552(13) 0.0305(5) Uani d 1 . .
H H94 1.032248 0.465264 0.718406 0.037 Uiso calc 1 . .
Cl Cl1A 0.30848(13) 0.45766(13) 0.12147(9) 0.0351(6) Uani d 0.723(16) A 1
Cl Cl2A 0.26359(17) 0.47673(18) -0.02796(16) 0.0601(7) Uani d 0.723(16) A 1
Cl Cl3A 0.3838(2) 0.39087(17) 0.0532(3) 0.0748(11) Uani d 0.723(16) A 1
Cl Cl1B 0.3008(6) 0.4644(5) 0.1130(7) 0.078(3) Uani d 0.277(16) A 2
Cl Cl2B 0.2766(9) 0.4592(8) -0.0305(5) 0.106(4) Uani d 0.277(16) A 2
Cl Cl3B 0.3892(5) 0.3947(5) 0.0654(8) 0.082(3) Uani d 0.277(16) A 2
C C93 0.30061(13) 0.42107(10) 0.04345(13) 0.0283(5) Uani d 1 . .
H H93 0.265180 0.385460 0.032888 0.034 Uiso calc 0.723(16) A 1
H H93A 0.267542 0.383999 0.035255 0.034 Uiso calc 0.277(16) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Zn1 N1 3_666 . 180.0
N1 Zn1 N3 . . 89.26(6)
N1 Zn1 N3 3_666 . 90.74(6)
N1 Zn1 N3 3_666 3_666 89.26(6)
N1 Zn1 N3 . 3_666 90.74(6)
N3 Zn1 N3 3_666 . 180.0
C29 O1 C28 . . 118.87(13)
C17 O2 C24 . . 118.13(13)
C19 O3 C30 . . 116.18(14)
C25 O4 C12 . . 116.97(14)
C8 N1 Zn1 . . 124.80(11)
C9 N1 Zn1 . . 126.24(11)
C9 N1 C8 . . 108.95(13)
C11 N2 C9 . . 123.40(14)
C7 N3 Zn1 . . 123.38(11)
C7 N3 C11 . . 108.81(13)
C11 N3 Zn1 . . 125.02(11)
C7 N4 C8 3_666 . 123.87(15)
C28 C1 C2 . . 120.39(17)
C28 C1 C39 . . 117.26(19)
C39 C1 C2 . . 122.31(19)
C1 C2 H2A . . 109.5
C1 C2 H2B . . 109.5
C1 C2 H2C . . 109.5
H2A C2 H2B . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
H3A C3 H3B . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C44 C3 H3A . . 109.5
C44 C3 H3B . . 109.5
C44 C3 H3C . . 109.5
H4A C4 H4B . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C42 C4 H4A . . 109.5
C42 C4 H4B . . 109.5
C42 C4 H4C . . 109.5
H5A C5 H5B . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C37 C5 H5A . . 109.5
C37 C5 H5B . . 109.5
C37 C5 H5C . . 109.5
C20 C6 H6 . . 121.3
C25 C6 H6 . . 121.3
C25 C6 C20 . . 117.37(16)
N3 C7 C18 . . 108.84(14)
N4 C7 N3 3_666 . 128.13(15)
N4 C7 C18 3_666 . 122.95(15)
N1 C8 C20 . . 109.14(14)
N4 C8 N1 . . 127.93(15)
N4 C8 C20 . . 122.91(15)
N1 C9 C10 . . 108.73(14)
N2 C9 N1 . . 127.57(15)
N2 C9 C10 . . 123.67(15)
C20 C10 C9 . . 106.37(14)
C22 C10 C9 . . 132.80(16)
C22 C10 C20 . . 120.83(15)
N2 C11 N3 . . 127.34(15)
N2 C11 C13 . . 123.74(15)
N3 C11 C13 . . 108.85(14)
C21 C12 O4 . . 118.59(18)
C21 C12 C47 . . 123.79(18)
C47 C12 O4 . . 117.53(19)
C16 C13 C11 . . 132.69(15)
C18 C13 C11 . . 106.32(14)
C18 C13 C16 . . 120.79(15)
C18 C14 H14 . . 121.4
C29 C14 H14 . . 121.4
C29 C14 C18 . . 117.25(15)
C23 C15 H15 . . 119.5
C33 C15 H15 . . 119.5
C33 C15 C23 . . 121.0(2)
C13 C16 H16 . . 121.3
C17 C16 C13 . . 117.34(15)
C17 C16 H16 . . 121.3
O2 C17 C16 . . 124.74(16)
O2 C17 C29 . . 113.73(15)
C16 C17 C29 . . 121.53(15)
C13 C18 C7 . . 107.16(14)
C13 C18 C14 . . 121.97(15)
C14 C18 C7 . . 130.67(15)
O3 C19 C22 . . 124.61(16)
O3 C19 C25 . . 114.11(15)
C22 C19 C25 . . 121.27(16)
C6 C20 C8 . . 131.30(16)
C6 C20 C10 . . 121.91(15)
C10 C20 C8 . . 106.77(14)
C12 C21 C35 . . 121.60(18)
C12 C21 C45 . . 117.15(19)
C45 C21 C35 . . 121.2(2)
C10 C22 H22 . . 121.3
C19 C22 C10 . . 117.46(16)
C19 C22 H22 . . 121.3
C15 C23 C32 . . 122.4(2)
C24 C23 C15 . . 116.8(2)
C24 C23 C32 . . 120.81(19)
C23 C24 O2 . . 117.35(18)
C23 C24 C48 . . 124.27(19)
C48 C24 O2 . . 118.17(18)
O4 C25 C6 . . 124.22(16)
O4 C25 C19 . . 114.60(15)
C6 C25 C19 . . 121.17(16)
C33 C26 H26 . . 119.6
C33 C26 C48 . . 120.8(2)
C48 C26 H26 . . 119.6
C44 C27 H27 . . 119.6
C46 C27 H27 . . 119.6
C46 C27 C44 . . 120.8(2)
C1 C28 O1 . . 117.72(17)
C1 C28 C44 . . 123.59(17)
C44 C28 O1 . . 118.34(17)
O1 C29 C14 . . 124.40(16)
O1 C29 C17 . . 114.49(15)
C14 C29 C17 . . 121.10(15)
C37 C30 O3 . . 117.7(2)
C42 C30 O3 . . 117.88(19)
C42 C30 C37 . . 124.37(19)
C36 C31 H31 . . 119.6
C36 C31 C37 . . 120.8(2)
C37 C31 H31 . . 119.6
C23 C32 H32A . . 109.5
C23 C32 H32B . . 109.5
C23 C32 H32C . . 109.5
H32A C32 H32B . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C15 C33 C26 . . 120.6(2)
C15 C33 H33 . . 119.7
C26 C33 H33 . . 119.7
C43 C34 H34 . . 119.9
C43 C34 C45 . . 120.3(2)
C45 C34 H34 . . 119.9
C21 C35 H35A . . 109.5
C21 C35 H35B . . 109.5
C21 C35 H35C . . 109.5
H35A C35 H35B . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
C31 C36 H36 . . 119.7
C31 C36 C38 . . 120.7(2)
C38 C36 H36 . . 119.7
C30 C37 C5 . . 120.5(2)
C30 C37 C31 . . 116.7(2)
C31 C37 C5 . . 122.9(2)
C36 C38 H38 . . 119.7
C36 C38 C42 . . 120.6(2)
C42 C38 H38 . . 119.7
C1 C39 H39 . . 119.7
C46 C39 C1 . . 120.6(2)
C46 C39 H39 . . 119.7
H40A C40 H40B . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
C47 C40 H40A . . 109.5
C47 C40 H40B . . 109.5
C47 C40 H40C . . 109.5
H41A C41 H41B . . 109.5
H41A C41 H41C . . 109.5
H41B C41 H41C . . 109.5
C48 C41 H41A . . 109.5
C48 C41 H41B . . 109.5
C48 C41 H41C . . 109.5
C30 C42 C4 . . 120.69(19)
C30 C42 C38 . . 116.8(2)
C38 C42 C4 . . 122.5(2)
C34 C43 H43 . . 119.3
C34 C43 C47 . . 121.4(2)
C47 C43 H43 . . 119.3
C27 C44 C3 . . 121.6(2)
C28 C44 C3 . . 121.26(19)
C28 C44 C27 . . 117.13(19)
C21 C45 H45 . . 119.6
C34 C45 C21 . . 120.8(2)
C34 C45 H45 . . 119.6
C27 C46 C39 . . 120.55(19)
C27 C46 H46 . . 119.7
C39 C46 H46 . . 119.7
C12 C47 C40 . . 122.19(19)
C12 C47 C43 . . 116.5(2)
C43 C47 C40 . . 121.3(2)
C24 C48 C26 . . 116.5(2)
C24 C48 C41 . . 121.1(2)
C26 C48 C41 . . 122.4(2)
N5 Zn2 N6 . . 176.94(6)
N5 Zn2 N7 . . 90.18(6)
N5 Zn2 N8 . . 90.09(6)
N6 Zn2 N7 . . 89.24(6)
N8 Zn2 N6 . . 90.38(6)
N8 Zn2 N7 . . 177.84(6)
C52 N5 Zn2 . . 126.62(12)
C52 N5 C61 . . 106.29(15)
C61 N5 Zn2 . . 127.09(12)
C51 N6 Zn2 . . 127.64(12)
C51 N6 C55 . . 106.32(14)
C55 N6 Zn2 . . 126.03(12)
C67 N7 Zn2 . . 126.55(12)
C67 N7 C69 . . 106.18(14)
C69 N7 Zn2 . . 125.77(12)
C65 N8 Zn2 . . 126.53(12)
C65 N8 C83 . . 106.42(14)
C83 N8 Zn2 . . 126.79(12)
C67 C49 H49 . . 126.3
C73 C49 H49 . . 126.3
C73 C49 C67 . . 107.31(16)
C65 C50 H50 . . 126.5
C66 C50 H50 . . 126.5
C66 C50 C65 . . 107.03(16)
N6 C51 C59 . . 109.63(15)
N6 C51 C62 . . 125.55(16)
C62 C51 C59 . . 124.80(16)
N5 C52 C60 . . 125.79(16)
N5 C52 C63 . . 109.57(15)
C60 C52 C63 . . 124.63(17)
C85 C53 H53 . . 119.9
C91 C53 H53 . . 119.9
C91 C53 C85 . . 120.19(18)
C61 C54 H54 . . 126.4
C63 C54 H54 . . 126.4
C63 C54 C61 . . 107.26(16)
N6 C55 C56 . . 109.48(15)
N6 C55 C70 . . 125.84(16)
C70 C55 C56 . . 124.66(16)
C55 C56 H56 . . 126.4
C59 C56 C55 . . 107.24(16)
C59 C56 H56 . . 126.4
C61 C57 C64 . . 117.59(16)
C61 C57 C69 . . 125.41(16)
C69 C57 C64 . . 116.77(16)
C79 C58 H58 . . 119.7
C88 C58 H58 . . 119.7
C88 C58 C79 . . 120.7(2)
C51 C59 H59 . . 126.3
C56 C59 C51 . . 107.30(16)
C56 C59 H59 . . 126.3
C52 C60 C75 . . 118.03(16)
C83 C60 C52 . . 125.01(16)
C83 C60 C75 . . 116.94(16)
N5 C61 C54 . . 109.66(15)
N5 C61 C57 . . 125.44(16)
C57 C61 C54 . . 124.88(16)
C51 C62 C67 . . 124.67(16)
C51 C62 C71 . . 117.58(16)
C67 C62 C71 . . 117.57(15)
C52 C63 H63 . . 126.4
C54 C63 C52 . . 107.20(16)
C54 C63 H63 . . 126.4
C78 C64 C57 . . 119.53(17)
C78 C64 C89 . . 118.85(17)
C89 C64 C57 . . 121.56(17)
N8 C65 C50 . . 109.77(15)
N8 C65 C70 . . 125.74(16)
C70 C65 C50 . . 124.48(16)
C50 C66 H66 . . 126.4
C50 C66 C83 . . 107.13(16)
C83 C66 H66 . . 126.4
N7 C67 C49 . . 109.67(16)
N7 C67 C62 . . 125.79(16)
C62 C67 C49 . . 124.42(16)
C76 C68 H68 . . 120.3
C76 C68 C90 . . 119.5(2)
C90 C68 H68 . . 120.3
N7 C69 C57 . . 125.77(16)
N7 C69 C73 . . 109.43(16)
C57 C69 C73 . . 124.60(17)
C55 C70 C76 . . 117.30(16)
C65 C70 C55 . . 125.25(16)
C65 C70 C76 . . 117.43(15)
C74 C71 C62 . . 119.97(16)
C91 C71 C62 . . 121.50(16)
C91 C71 C74 . . 118.50(16)
C75 C72 H72 . . 119.7
C86 C72 H72 . . 119.7
C86 C72 C75 . . 120.6(2)
C49 C73 C69 . . 107.38(16)
C49 C73 H73 . . 126.3
C69 C73 H73 . . 126.3
C71 C74 H74 . . 119.6
C81 C74 C71 . . 120.77(18)
C81 C74 H74 . . 119.6
C72 C75 C60 . . 120.85(18)
C72 C75 C79 . . 119.02(19)
C79 C75 C60 . . 120.10(19)
C68 C76 C70 . . 121.09(18)
C68 C76 C82 . . 119.34(19)
C82 C76 C70 . . 119.57(18)
C82 C77 H77 . . 120.1
C87 C77 H77 . . 120.1
C87 C77 C82 . . 119.8(2)
C64 C78 H78 . . 119.8
C84 C78 C64 . . 120.31(19)
C84 C78 H78 . . 119.8
C58 C79 C75 . . 119.9(2)
C58 C79 H79 . . 120.1
C75 C79 H79 . . 120.1
C84 C80 H80 . . 120.0
C84 C80 C92 . . 119.91(18)
C92 C80 H80 . . 120.0
C74 C81 H81 . . 120.1
C85 C81 C74 . . 119.88(18)
C85 C81 H81 . . 120.1
C76 C82 H82 . . 119.7
C77 C82 C76 . . 120.6(2)
C77 C82 H82 . . 119.7
N8 C83 C60 . . 125.50(16)
N8 C83 C66 . . 109.64(15)
C60 C83 C66 . . 124.85(16)
C78 C84 H84 . . 119.8
C80 C84 C78 . . 120.3(2)
C80 C84 H84 . . 119.8
C53 C85 C81 . . 119.76(17)
C53 C85 H85 . . 120.1
C81 C85 H85 . . 120.1
C72 C86 H86 . . 120.0
C88 C86 C72 . . 120.0(3)
C88 C86 H86 . . 120.0
C77 C87 H87 . . 120.0
C90 C87 C77 . . 120.0(2)
C90 C87 H87 . . 120.0
C58 C88 C86 . . 119.8(2)
C58 C88 H88 . . 120.1
C86 C88 H88 . . 120.1
C64 C89 H89 . . 119.7
C92 C89 C64 . . 120.60(18)
C92 C89 H89 . . 119.7
C68 C90 H90 . . 119.6
C87 C90 C68 . . 120.9(2)
C87 C90 H90 . . 119.6
C53 C91 C71 . . 120.87(18)
C53 C91 H91 . . 119.6
C71 C91 H91 . . 119.6
C80 C92 C89 . . 119.96(19)
C80 C92 H92 . . 120.0
C89 C92 H92 . . 120.0
Cl4 C94 Cl6 . . 111.33(13)
Cl4 C94 H94 . . 108.2
Cl5 C94 Cl4 . . 111.07(13)
Cl5 C94 Cl6 . . 109.78(14)
Cl5 C94 H94 . . 108.2
Cl6 C94 H94 . . 108.2
Cl1A C93 Cl2A . . 108.41(18)
Cl1A C93 H93 . . 108.3
Cl2A C93 H93 . . 108.2
Cl3A C93 Cl1A . . 111.1(2)
Cl3A C93 Cl2A . . 112.4(2)
Cl3A C93 H93 . . 108.2
Cl1B C93 Cl3B . . 108.8(6)
Cl1B C93 H93A . . 109.1
Cl2B C93 Cl1B . . 115.1(6)
Cl2B C93 Cl3B . . 105.4(8)
Cl2B C93 H93A . . 109.1
Cl3B C93 H93A . . 109.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 3_666 1.9700(14) ?
Zn1 N1 . 1.9700(14) yes
Zn1 N3 . 1.9920(14) yes
Zn1 N3 3_666 1.9919(14) ?
O1 C28 . 1.399(2) ?
O1 C29 . 1.372(2) ?
O2 C17 . 1.375(2) ?
O2 C24 . 1.398(2) ?
O3 C19 . 1.370(2) ?
O3 C30 . 1.396(2) ?
O4 C12 . 1.396(2) ?
O4 C25 . 1.374(2) ?
N1 C8 . 1.366(2) ?
N1 C9 . 1.365(2) ?
N2 C9 . 1.331(2) ?
N2 C11 . 1.327(2) ?
N3 C7 . 1.370(2) ?
N3 C11 . 1.371(2) ?
N4 C7 3_666 1.321(2) ?
N4 C8 . 1.328(2) ?
C1 C2 . 1.496(3) ?
C1 C28 . 1.384(3) ?
C1 C39 . 1.394(3) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C3 C44 . 1.499(3) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C4 C42 . 1.500(3) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C5 C37 . 1.500(4) ?
C6 H6 . 0.9500 ?
C6 C20 . 1.390(2) ?
C6 C25 . 1.374(2) ?
C7 C18 . 1.448(2) ?
C8 C20 . 1.447(2) ?
C9 C10 . 1.461(2) ?
C10 C20 . 1.393(2) ?
C10 C22 . 1.393(2) ?
C11 C13 . 1.458(2) ?
C12 C21 . 1.391(3) ?
C12 C47 . 1.393(3) ?
C13 C16 . 1.397(2) ?
C13 C18 . 1.392(2) ?
C14 H14 . 0.9500 ?
C14 C18 . 1.393(2) ?
C14 C29 . 1.374(2) ?
C15 H15 . 0.9500 ?
C15 C23 . 1.393(3) ?
C15 C33 . 1.376(4) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.378(2) ?
C17 C29 . 1.414(2) ?
C19 C22 . 1.383(2) ?
C19 C25 . 1.413(2) ?
C21 C35 . 1.503(3) ?
C21 C45 . 1.395(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.385(3) ?
C23 C32 . 1.493(3) ?
C24 C48 . 1.387(3) ?
C26 H26 . 0.9500 ?
C26 C33 . 1.380(4) ?
C26 C48 . 1.399(3) ?
C27 H27 . 0.9500 ?
C27 C44 . 1.394(3) ?
C27 C46 . 1.376(3) ?
C28 C44 . 1.389(3) ?
C30 C37 . 1.386(3) ?
C30 C42 . 1.379(3) ?
C31 H31 . 0.9500 ?
C31 C36 . 1.375(4) ?
C31 C37 . 1.392(3) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33 . 0.9500 ?
C34 H34 . 0.9500 ?
C34 C43 . 1.377(4) ?
C34 C45 . 1.383(3) ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36 . 0.9500 ?
C36 C38 . 1.380(4) ?
C38 H38 . 0.9500 ?
C38 C42 . 1.394(3) ?
C39 H39 . 0.9500 ?
C39 C46 . 1.383(3) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C40 C47 . 1.495(3) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C41 C48 . 1.495(4) ?
C43 H43 . 0.9500 ?
C43 C47 . 1.397(3) ?
C45 H45 . 0.9500 ?
C46 H46 . 0.9500 ?
Zn2 N5 . 2.0234(15) yes
Zn2 N6 . 2.0332(15) yes
Zn2 N7 . 2.0524(15) yes
Zn2 N8 . 2.0269(14) yes
N5 C52 . 1.373(2) ?
N5 C61 . 1.376(2) ?
N6 C51 . 1.372(2) ?
N6 C55 . 1.375(2) ?
N7 C67 . 1.376(2) ?
N7 C69 . 1.377(2) ?
N8 C65 . 1.370(2) ?
N8 C83 . 1.370(2) ?
C49 H49 . 0.9500 ?
C49 C67 . 1.433(2) ?
C49 C73 . 1.346(3) ?
C50 H50 . 0.9500 ?
C50 C65 . 1.442(2) ?
C50 C66 . 1.347(3) ?
C51 C59 . 1.432(2) ?
C51 C62 . 1.401(2) ?
C52 C60 . 1.396(2) ?
C52 C63 . 1.436(2) ?
C53 H53 . 0.9500 ?
C53 C85 . 1.385(3) ?
C53 C91 . 1.383(3) ?
C54 H54 . 0.9500 ?
C54 C61 . 1.432(3) ?
C54 C63 . 1.349(3) ?
C55 C56 . 1.434(2) ?
C55 C70 . 1.396(2) ?
C56 H56 . 0.9500 ?
C56 C59 . 1.347(3) ?
C57 C61 . 1.398(3) ?
C57 C64 . 1.497(2) ?
C57 C69 . 1.400(3) ?
C58 H58 . 0.9500 ?
C58 C79 . 1.388(3) ?
C58 C88 . 1.373(4) ?
C59 H59 . 0.9500 ?
C60 C75 . 1.494(2) ?
C60 C83 . 1.396(3) ?
C62 C67 . 1.402(3) ?
C62 C71 . 1.493(2) ?
C63 H63 . 0.9500 ?
C64 C78 . 1.391(3) ?
C64 C89 . 1.392(3) ?
C65 C70 . 1.394(2) ?
C66 H66 . 0.9500 ?
C66 C83 . 1.443(2) ?
C68 H68 . 0.9500 ?
C68 C76 . 1.384(3) ?
C68 C90 . 1.392(3) ?
C69 C73 . 1.436(2) ?
C70 C76 . 1.492(2) ?
C71 C74 . 1.395(3) ?
C71 C91 . 1.391(3) ?
C72 H72 . 0.9500 ?
C72 C75 . 1.388(3) ?
C72 C86 . 1.387(3) ?
C73 H73 . 0.9500 ?
C74 H74 . 0.9500 ?
C74 C81 . 1.388(3) ?
C75 C79 . 1.391(3) ?
C76 C82 . 1.390(3) ?
C77 H77 . 0.9500 ?
C77 C82 . 1.385(3) ?
C77 C87 . 1.377(4) ?
C78 H78 . 0.9500 ?
C78 C84 . 1.385(3) ?
C79 H79 . 0.9500 ?
C80 H80 . 0.9500 ?
C80 C84 . 1.380(3) ?
C80 C92 . 1.382(3) ?
C81 H81 . 0.9500 ?
C81 C85 . 1.387(3) ?
C82 H82 . 0.9500 ?
C84 H84 . 0.9500 ?
C85 H85 . 0.9500 ?
C86 H86 . 0.9500 ?
C86 C88 . 1.381(4) ?
C87 H87 . 0.9500 ?
C87 C90 . 1.371(4) ?
C88 H88 . 0.9500 ?
C89 H89 . 0.9500 ?
C89 C92 . 1.386(3) ?
C90 H90 . 0.9500 ?
C91 H91 . 0.9500 ?
C92 H92 . 0.9500 ?
Cl4 C94 . 1.752(3) ?
Cl5 C94 . 1.751(2) ?
Cl6 C94 . 1.752(3) ?
C94 H94 . 1.0000 ?
Cl1A C93 . 1.746(3) ?
Cl2A C93 . 1.794(4) ?
Cl3A C93 . 1.729(4) ?
Cl1B C93 . 1.715(8) ?
Cl2B C93 . 1.621(9) ?
Cl3B C93 . 1.741(9) ?
C93 H93 . 1.0000 ?
C93 H93A . 1.0000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C89 H89 N4 . 1_555 0.95 2.35 3.245(3) 157 yes
C91 H91 N2 . 3_666 0.95 2.38 3.263(3) 154 yes
Cg1 . Cg5 . . . . 3.6115(13) . yes
Cg2 . Cg7 . . . . 3.5271(13) . yes
Cg3 . Cg9 . . . . 3.4996(11) . yes
Cg4 . Cg11 . . . . 3.6264(11) . yes
Cg1 . Cg6 3_666 . . . 3.5162(13) . yes
Cg2 . Cg8 3_666 . . . 3.6819(13) . yes
Cg3 . Cg10 3_666 . . . 3.6105(13) . yes
Cg4 . Cg12 3_666 . . . 3.47846(11) . yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 316 118 ' '
2 0.500 0.500 0.000 316 118 ' '

_cod_database_fobs_code 1550362
