#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117407.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_7117407
loop_
_publ_author_name
'Timothy R. Ramadhar'
'Shao-Liang Zheng'
'Yu-Sheng Chen'
'Jon Clardy'
_publ_section_title
;
 The crystalline sponge method: MOF terminal ligand effects
;
_journal_name_full               Chem.Commun.
_journal_page_first              11252
_journal_paper_doi               10.1039/c5cc03840E
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C72 H48 Cl12 N24 Zn6, 1.89(C12 H22 O2), 0.44(C H Cl3)'
_chemical_formula_sum            'C95.1 H90 Cl13.31 N24 O3.78 Zn6'
_chemical_formula_weight         2493.49
_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'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-27 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2725(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.391(2)
_cell_length_b                   14.3975(10)
_cell_length_c                   33.897(2)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.431
_cell_measurement_theta_min      2.224
_cell_volume                     15720.4(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.9 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL XT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40656
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            158634
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        14.015
_diffrn_reflns_theta_max         14.015
_diffrn_reflns_theta_min         0.712
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.8879.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       prism
_exptl_crystal_F_000             5060
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.284
_refine_ls_abs_structure_details
;
 Flack x determined using 6818 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         27736
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1777P)²+14.8349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2730
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                19831
_reflns_number_total             27736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03840e2.cif
_cod_data_source_block           zncl2menthylacetate_a
_cod_original_cell_volume        15720.2(19)
_cod_original_formula_sum        'C95.10 H90 Cl13.31 N24 O3.78 Zn6'
_cod_database_code               7117407
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-7
_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_max   0.982
_shelx_estimated_absorpt_t_min   0.914
_refine_ls_abs_structure_hooft   0.031(19)
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Zn1-Cl1 \\sim Zn1A-Cl1A
 with sigma of 0.02
 Zn1-Cl2 \\sim Zn1A-Cl2A
 with sigma of 0.02
 Zn2-Cl3 \\sim Zn2A-Cl3A
 with sigma of 0.02
 Zn2-Cl4 \\sim Zn2A-Cl4A
 with sigma of 0.02
 Zn2-N7 \\sim Zn2A-N7
 with sigma of 0.02
 Zn4-Cl7 \\sim Zn4A-Cl7A
 with sigma of 0.02
 Zn4-Cl8 \\sim Zn4A-Cl8A
 with sigma of 0.02
 Zn4-N8 \\sim Zn4A-N8
 with sigma of 0.02
 Zn4-N13 \\sim Zn4A-N13
 with sigma of 0.02
 Zn6-Cl12 \\sim Zn6A-Cl1P
 with sigma of 0.02
 Zn6-N20 \\sim Zn6A-N20
 with sigma of 0.02
 C81-C82 \\sim C82-C83
 with sigma of 0.02
 C93-C94 \\sim C94-C95
 with sigma of 0.02
 C109-Cl13 \\sim C109-Cl14 \\sim C109-Cl15
 with sigma of 0.02
 Cl13-Cl14 \\sim Cl13-Cl15 \\sim Cl14-Cl15
 with sigma of 0.02
3. Rigid bond restraints
 C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74, C75, C76, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81, C82, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C87, C88, C89, C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C109, Cl15, Cl13, Cl14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C81 \\sim C82 \\sim C83: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C93 \\sim C94 \\sim C95: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl15 \\sim Cl13 \\sim C109 \\sim Cl14: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Zn1) = Uanis(Zn1A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Zn2) = Uanis(Zn2A)
Uanis(Cl3) = Uanis(Cl3A)
Uanis(Cl4) = Uanis(Cl4A)
Uanis(Zn3) = Uanis(Zn3A)
Uanis(Cl5) = Uanis(Cl5A)
Uanis(Cl6) = Uanis(Cl6A)
Uanis(Zn4) = Uanis(Zn4A)
Uanis(Cl7) = Uanis(Cl7A)
Uanis(Cl8) = Uanis(Cl8A)
Uanis(Zn6) = Uanis(Zn6A)
Uanis(Cl12) = Uanis(Cl1P)
Uanis(Cl1Q) = Uanis(Cl11)
5. Others
 Sof(Zn1A)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(1)
 Sof(Zn1)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
 Sof(Zn6A)=Sof(Cl1P)=Sof(Cl1Q)=1-FVAR(2)
 Sof(Zn6)=Sof(Cl11)=Sof(Cl12)=FVAR(2)
 Sof(Zn2A)=Sof(Cl3A)=Sof(Cl4A)=1-FVAR(3)
 Sof(Zn2)=Sof(Cl3)=Sof(Cl4)=FVAR(3)
 Sof(Zn4A)=Sof(Cl7A)=Sof(Cl8A)=1-FVAR(4)
 Sof(Zn4)=Sof(Cl7)=Sof(Cl8)=FVAR(4)
 Sof(Zn3A)=Sof(Cl5A)=Sof(Cl6A)=1-FVAR(5)
 Sof(Zn3)=Sof(Cl5)=Sof(Cl6)=FVAR(5)
 Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(O1)=
 Sof(C79)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(O2)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(6)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C89)=Sof(H89)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C86)=Sof(H86)=Sof(C85)=Sof(H85)=Sof(O3)=
 Sof(C91)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(O4)=Sof(C93)=Sof(H93A)=
 Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(7)
 Sof(C109)=Sof(H109)=Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C73(H73), C74(H74), C77(H77), C82(H82), C89(H89), C86(H86), C85(H85),
 C94(H94), C109(H109)
6.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B), C90(H90A,H90B), C88(H88A,
 H88B), C87(H87A,H87B)
6.c Me refined with riding coordinates:
 C81(H81A,H81B,H81C), C93(H93A,H93B,H93C), C96(H96A,H96B,H96C)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68),
  C69(H69)
6.e Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C), C95(H95A,H95B,H95C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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
C1 C 0.8675(5) 0.0357(9) 1.1110(5) 0.064(4) Uani 1 1 d . . . . .
H1 H 0.8807 0.0693 1.1350 0.077 Uiso 1 1 calc R . . . .
C2 C 0.8479(5) 0.0841(9) 1.0751(4) 0.057(4) Uani 1 1 d . . . . .
H2 H 0.8501 0.1499 1.0742 0.068 Uiso 1 1 calc R . . . .
C3 C 0.8257(4) 0.0367(8) 1.0413(4) 0.044(3) Uani 1 1 d . . . . .
C4 C 0.8255(4) -0.0618(8) 1.0433(4) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.8109 -0.0979 1.0206 0.057 Uiso 1 1 calc R . . . .
C5 C 0.8470(4) -0.1030(9) 1.0790(4) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.8470 -0.1689 1.0804 0.063 Uiso 1 1 calc R . . . .
C6 C 0.7720(5) 0.4663(10) 0.9360(6) 0.069(5) Uani 1 1 d . . . . .
H6 H 0.7544 0.5010 0.9145 0.083 Uiso 1 1 calc R . . . .
C7 C 0.7669(4) 0.3726(10) 0.9355(5) 0.059(4) Uani 1 1 d . . . . .
H7 H 0.7472 0.3434 0.9135 0.070 Uiso 1 1 calc R . . . .
C8 C 0.7908(4) 0.3204(9) 0.9674(4) 0.049(3) Uani 1 1 d . U . . .
C9 C 0.8190(5) 0.3682(9) 0.9974(4) 0.050(3) Uani 1 1 d . U . . .
H9 H 0.8364 0.3353 1.0197 0.060 Uiso 1 1 calc R . . . .
C10 C 0.8221(5) 0.4638(10) 0.9954(5) 0.059(4) Uani 1 1 d . U . . .
H10 H 0.8410 0.4953 1.0171 0.071 Uiso 1 1 calc R . . . .
C11 C 0.6805(4) -0.0972(9) 0.8861(3) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.6773 -0.1626 0.8868 0.051 Uiso 1 1 calc R . . . .
C12 C 0.7115(4) -0.0546(9) 0.9164(4) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.7285 -0.0903 0.9379 0.052 Uiso 1 1 calc R . . . .
C13 C 0.7174(4) 0.0434(8) 0.9146(4) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.6906(4) 0.0919(9) 0.8824(4) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.6931 0.1573 0.8802 0.056 Uiso 1 1 calc R . . . .
C15 C 0.6609(4) 0.0444(9) 0.8543(4) 0.044(3) Uani 1 1 d . . . . .
H15 H 0.6434 0.0789 0.8325 0.052 Uiso 1 1 calc R . . . .
C16 C 0.8016(4) 0.0867(8) 1.0045(4) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.7853(4) 0.2191(9) 0.9703(4) 0.043(3) Uani 1 1 d . . . . .
C18 C 0.7506(4) 0.0883(9) 0.9459(4) 0.041(3) Uani 1 1 d . . . . .
C19 C 0.8279(5) 0.7210(13) 0.8898(5) 0.075(5) Uani 1 1 d . . . . .
H19 H 0.8017 0.7509 0.8855 0.090 Uiso 1 1 calc R . . . .
C20 C 0.8498(5) 0.7343(12) 0.8620(5) 0.066(4) Uani 1 1 d . . . . .
H20 H 0.8389 0.7719 0.8386 0.079 Uiso 1 1 calc R . . . .
C21 C 0.8879(4) 0.6932(9) 0.8678(4) 0.044(3) Uani 1 1 d . . . . .
C22 C 0.9000(5) 0.6334(11) 0.9008(4) 0.064(4) Uani 1 1 d . . . . .
H22 H 0.9247 0.5977 0.9051 0.077 Uiso 1 1 calc R . . . .
C23 C 0.8753(5) 0.6280(12) 0.9264(5) 0.074(5) Uani 1 1 d . . . . .
H23 H 0.8846 0.5897 0.9499 0.089 Uiso 1 1 calc R . . . .
C24 C 0.9350(4) 0.9851(10) 0.7144(4) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.9550 1.0116 0.7022 0.062 Uiso 1 1 calc R . . . .
C25 C 0.9465(4) 0.9079(9) 0.7419(4) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.9735 0.8817 0.7477 0.056 Uiso 1 1 calc R . . . .
C26 C 0.9171(4) 0.8738(9) 0.7593(3) 0.040(3) Uani 1 1 d . . . . .
C27 C 0.8784(4) 0.9119(10) 0.7508(4) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.8582 0.8883 0.7634 0.063 Uiso 1 1 calc R . . . .
C28 C 0.8690(5) 0.9842(11) 0.7241(4) 0.058(4) Uani 1 1 d . . . . .
H28 H 0.8420 1.0106 0.7180 0.070 Uiso 1 1 calc R . . . .
C29 C 1.0331(4) 0.4525(9) 0.8279(4) 0.046(3) Uani 1 1 d . . . . .
H29 H 1.0368 0.3973 0.8438 0.055 Uiso 1 1 calc R . . . .
C30 C 1.0002(4) 0.5100(10) 0.8292(4) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.9805 0.4933 0.8437 0.061 Uiso 1 1 calc R . . . .
C31 C 0.9978(4) 0.5938(8) 0.8081(3) 0.040(3) Uani 1 1 d . . . . .
C32 C 1.0248(4) 0.6135(10) 0.7844(4) 0.047(3) Uani 1 1 d . . . . .
H32 H 1.0228 0.6699 0.7694 0.056 Uiso 1 1 calc R . . . .
C33 C 1.0553(4) 0.5463(9) 0.7835(4) 0.044(3) Uani 1 1 d . . . . .
H33 H 1.0731 0.5565 0.7662 0.053 Uiso 1 1 calc R . . . .
C34 C 0.9134(4) 0.7080(8) 0.8388(3) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.9268(4) 0.7896(9) 0.7878(3) 0.040(3) Uani 1 1 d . . . . .
C36 C 0.9642(4) 0.6607(9) 0.8104(3) 0.038(3) Uani 1 1 d . . . . .
C37 C 0.8410(4) 1.0993(9) 0.5753(4) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.8413 1.1652 0.5760 0.054 Uiso 1 1 calc R . . . .
C38 C 0.8211(4) 1.0559(9) 0.5400(4) 0.040(3) Uani 1 1 d . . . . .
H38 H 0.8075 1.0914 0.5167 0.047 Uiso 1 1 calc R . . . .
C39 C 0.8206(4) 0.9588(8) 0.5381(4) 0.039(3) Uani 1 1 d . . . . .
C40 C 0.8410(4) 0.9085(8) 0.5735(4) 0.044(3) Uani 1 1 d . . . . .
H40 H 0.8412 0.8425 0.5736 0.052 Uiso 1 1 calc R . . . .
C41 C 0.8606(4) 0.9582(9) 0.6079(4) 0.049(3) Uani 1 1 d . . . . .
H41 H 0.8748 0.9246 0.6316 0.059 Uiso 1 1 calc R . . . .
C42 C 0.6581(4) 0.9542(9) 0.3498(4) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.6398 0.9212 0.3282 0.059 Uiso 1 1 calc R . . . .
C43 C 0.6880(4) 0.9042(9) 0.3797(4) 0.043(3) Uani 1 1 d . . . . .
H43 H 0.6899 0.8385 0.3786 0.052 Uiso 1 1 calc R . . . .
C44 C 0.7142(3) 0.9548(8) 0.4105(3) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.7104(4) 1.0489(9) 0.4117(4) 0.043(3) Uani 1 1 d . . . . .
H45 H 0.7283 1.0839 0.4330 0.052 Uiso 1 1 calc R . . . .
C46 C 0.6801(4) 1.0931(8) 0.3816(4) 0.042(3) Uani 1 1 d . . . . .
H46 H 0.6773 1.1586 0.3825 0.051 Uiso 1 1 calc R . . . .
C47 C 0.8162(6) 0.5268(10) 0.4924(5) 0.071(5) Uani 1 1 d . . . . .
H47 H 0.8326 0.4925 0.5147 0.085 Uiso 1 1 calc R . . . .
C48 C 0.8131(5) 0.6254(10) 0.4952(5) 0.062(4) Uani 1 1 d . . . . .
H48 H 0.8283 0.6578 0.5188 0.074 Uiso 1 1 calc R . . . .
C49 C 0.7881(4) 0.6716(8) 0.4633(4) 0.039(3) Uani 1 1 d . . . . .
C50 C 0.7658(4) 0.6229(9) 0.4279(4) 0.045(3) Uani 1 1 d . . . . .
H50 H 0.7475 0.6545 0.4058 0.053 Uiso 1 1 calc R . . . .
C51 C 0.7716(4) 0.5283(9) 0.4268(5) 0.048(3) Uani 1 1 d . . . . .
H51 H 0.7578 0.4948 0.4029 0.058 Uiso 1 1 calc R . . . .
C52 C 0.7971(3) 0.9079(8) 0.5015(3) 0.036(3) Uani 1 1 d . . . . .
C53 C 0.7464(3) 0.9034(7) 0.4419(3) 0.035(2) Uani 1 1 d . . . . .
C54 C 0.7812(4) 0.7744(8) 0.4663(3) 0.035(3) Uani 1 1 d . . . . .
C55 C 0.5353(4) 1.0534(11) 0.3272(4) 0.052(4) Uani 1 1 d . . . . .
H55 H 0.5388 1.1087 0.3430 0.063 Uiso 1 1 calc R . . . .
C56 C 0.5053(4) 0.9904(10) 0.3301(4) 0.054(3) Uani 1 1 d . . . . .
H56 H 0.4893 1.0010 0.3490 0.065 Uiso 1 1 calc R . . . .
C57 C 0.4981(3) 0.9116(9) 0.3058(3) 0.039(3) Uani 1 1 d . . . . .
C58 C 0.5221(4) 0.8977(9) 0.2790(3) 0.042(3) Uani 1 1 d . . . . .
H58 H 0.5183 0.8441 0.2621 0.050 Uiso 1 1 calc R . . . .
C59 C 0.5523(4) 0.9646(10) 0.2772(4) 0.046(3) Uani 1 1 d . . . . .
H59 H 0.5680 0.9577 0.2577 0.055 Uiso 1 1 calc R . . . .
C60 C 0.3781(7) 0.8661(19) 0.4281(8) 0.131(10) Uani 1 1 d . U . . .
H60 H 0.3882 0.8990 0.4531 0.158 Uiso 1 1 calc R . . . .
C61 C 0.4027(6) 0.8616(16) 0.3988(5) 0.101(7) Uani 1 1 d . U . . .
H61 H 0.4266 0.8997 0.4021 0.121 Uiso 1 1 calc R . . . .
C62 C 0.3912(4) 0.8023(10) 0.3665(4) 0.047(3) Uani 1 1 d . U . . .
C63 C 0.3548(5) 0.7546(13) 0.3613(5) 0.070(5) Uani 1 1 d . . . . .
H63 H 0.3464 0.7116 0.3394 0.083 Uiso 1 1 calc R . . . .
C64 C 0.3304(5) 0.7690(14) 0.3876(6) 0.078(5) Uani 1 1 d . . . . .
H64 H 0.3044 0.7384 0.3826 0.093 Uiso 1 1 calc R . . . .
C65 C 0.4478(5) 0.5237(9) 0.2156(4) 0.055(4) Uani 1 1 d . . . . .
H65 H 0.4690 0.5019 0.2039 0.066 Uiso 1 1 calc R . . . .
C66 C 0.4561(4) 0.5980(9) 0.2412(4) 0.048(3) Uani 1 1 d . . . . .
H66 H 0.4823 0.6281 0.2469 0.057 Uiso 1 1 calc R . . . .
C67 C 0.4253(4) 0.6293(8) 0.2588(3) 0.040(3) Uani 1 1 d . . . . .
C68 C 0.3872(5) 0.5817(10) 0.2495(4) 0.054(3) Uani 1 1 d . . . . .
H68 H 0.3660 0.6001 0.2617 0.065 Uiso 1 1 calc R . . . .
C69 C 0.3810(5) 0.5090(12) 0.2229(4) 0.067(5) Uani 1 1 d . . . . .
H69 H 0.3548 0.4789 0.2162 0.081 Uiso 1 1 calc R . . . .
C70 C 0.4664(4) 0.8417(10) 0.3090(3) 0.041(3) Uani 1 1 d . . . . .
C71 C 0.4174(4) 0.7912(9) 0.3375(4) 0.041(3) Uani 1 1 d . . . . .
C72 C 0.4330(4) 0.7080(9) 0.2870(4) 0.040(3) Uani 1 1 d . . . . .
N1 N 0.8678(4) -0.0565(7) 1.1117(3) 0.053(3) Uani 1 1 d . . . . .
N2 N 0.7997(4) 0.5131(9) 0.9644(4) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.6546(3) -0.0474(7) 0.8552(3) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.8095(3) 0.1753(7) 1.0019(3) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.7543(3) 0.1807(7) 0.9403(3) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.7713(3) 0.0388(7) 0.9776(3) 0.046(3) Uani 1 1 d . . . . .
N7 N 0.8409(3) 0.6690(8) 0.9222(3) 0.049(3) Uani 1 1 d D . . . .
N8 N 0.8974(3) 1.0194(8) 0.7058(3) 0.046(3) Uani 1 1 d D . . . .
N9 N 1.0601(3) 0.4690(8) 0.8059(3) 0.045(3) Uani 1 1 d . . . . .
N10 N 0.9040(3) 0.7811(7) 0.8132(3) 0.042(2) Uani 1 1 d . . . . .
N11 N 0.9580(3) 0.7335(7) 0.7837(3) 0.038(2) Uani 1 1 d . . . . .
N12 N 0.9451(3) 0.6490(7) 0.8393(3) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.8607(3) 1.0519(7) 0.6101(3) 0.043(2) Uani 1 1 d D . . . .
N14 N 0.6551(3) 1.0453(7) 0.3514(3) 0.044(2) Uani 1 1 d . . . . .
N15 N 0.7957(4) 0.4827(8) 0.4580(4) 0.054(3) Uani 1 1 d . . . . .
N16 N 0.7688(3) 0.9540(7) 0.4744(3) 0.036(2) Uani 1 1 d . . . . .
N17 N 0.7525(3) 0.8147(7) 0.4373(3) 0.040(2) Uani 1 1 d . . . . .
N18 N 0.8058(3) 0.8165(7) 0.4991(3) 0.038(2) Uani 1 1 d . . . . .
N19 N 0.5594(3) 1.0380(7) 0.3026(3) 0.042(2) Uani 1 1 d . . . . .
N20 N 0.3424(4) 0.8251(8) 0.4203(5) 0.064(4) Uani 1 1 d D . . . .
N21 N 0.4101(4) 0.4787(8) 0.2059(3) 0.056(3) Uani 1 1 d . . . . .
N22 N 0.4455(3) 0.8552(8) 0.3370(3) 0.043(2) Uani 1 1 d . . . . .
N23 N 0.4090(3) 0.7150(8) 0.3132(3) 0.043(2) Uani 1 1 d . . . . .
N24 N 0.4611(3) 0.7704(7) 0.2831(3) 0.037(2) Uani 1 1 d . . . . .
Zn1 Zn 0.9136(17) -0.1297(19) 1.1556(10) 0.0708(15) Uani 0.097(19) 1 d D . P A
1
Cl1 Cl 0.977(2) -0.162(7) 1.150(3) 0.133(4) Uani 0.097(19) 1 d D . P A 1
Cl2 Cl 0.872(3) -0.237(5) 1.171(2) 0.132(4) Uani 0.097(19) 1 d D . P A 1
Zn1A Zn 0.8971(2) -0.12780(18) 1.16446(13) 0.0708(15) Uani 0.903(19) 1 d D . P
A 2
Cl1A Cl 0.9580(4) -0.1744(7) 1.1565(3) 0.133(4) Uani 0.903(19) 1 d D . P A 2
Cl2A Cl 0.8509(4) -0.2187(5) 1.1817(2) 0.132(4) Uani 0.903(19) 1 d D . P A 2
Zn2 Zn 0.80635(14) 0.6544(6) 0.96360(15) 0.0618(9) Uani 0.927(15) 1 d D . P B 1
Cl3 Cl 0.8422(3) 0.6906(5) 1.0259(2) 0.086(2) Uani 0.927(15) 1 d D . P B 1
Cl4 Cl 0.74493(16) 0.7168(3) 0.9344(3) 0.088(2) Uani 0.927(15) 1 d D . P B 1
Zn2A Zn 0.8001(18) 0.658(9) 0.958(2) 0.0618(9) Uani 0.073(15) 1 d D . P B 2
Cl3A Cl 0.826(4) 0.701(8) 1.022(3) 0.086(2) Uani 0.073(15) 1 d D . P B 2
Cl4A Cl 0.746(2) 0.703(4) 0.907(3) 0.088(2) Uani 0.073(15) 1 d D . P B 2
Zn3 Zn 0.6105(3) -0.1147(4) 0.81074(19) 0.0391(9) Uani 0.91(5) 1 d . . P C 1
Cl5 Cl 0.5983(4) -0.2485(6) 0.8378(3) 0.0473(17) Uani 0.91(5) 1 d . . P C 1
Cl6 Cl 0.6303(2) -0.0958(9) 0.7534(3) 0.0478(19) Uani 0.91(5) 1 d . . P C 1
Zn3A Zn 0.6170(19) -0.124(4) 0.8069(17) 0.0391(9) Uani 0.09(5) 1 d . . P C 2
Cl5A Cl 0.609(3) -0.247(7) 0.838(3) 0.0473(17) Uani 0.09(5) 1 d . . P C 2
Cl6A Cl 0.635(2) -0.125(7) 0.762(2) 0.0478(19) Uani 0.09(5) 1 d . . P C 2
Zn4 Zn 0.9082(6) 1.1213(11) 0.6588(4) 0.0468(5) Uani 0.086(3) 1 d D . P D 1
Cl7 Cl 0.9672(13) 1.151(4) 0.6428(16) 0.100(2) Uani 0.086(3) 1 d D . P D 1
Cl8 Cl 0.8634(14) 1.220(3) 0.6778(13) 0.0648(11) Uani 0.086(3) 1 d D . P D 1
Zn4A Zn 0.87825(6) 1.12526(14) 0.66383(5) 0.0468(5) Uani 0.914(3) 1 d D . P D 2
Cl7A Cl 0.9329(2) 1.2114(4) 0.66541(16) 0.100(2) Uani 0.914(3) 1 d D . P D 2
Cl8A Cl 0.81759(14) 1.1793(3) 0.67169(12) 0.0648(11) Uani 0.914(3) 1 d D . P D
2
Zn5 Zn 0.61174(4) 1.11583(13) 0.30558(4) 0.0392(3) Uani 1 1 d . . . E 1
Cl9 Cl 0.62944(10) 1.0840(3) 0.24841(10) 0.0525(8) Uani 1 1 d . . . E 1
Cl10 Cl 0.60357(11) 1.2516(2) 0.33363(11) 0.0530(9) Uani 1 1 d . . . E 1
Zn6 Zn 0.3162(5) 0.8377(8) 0.4706(5) 0.0564(11) Uani 0.226(11) 1 d D . P F 1
Cl11 Cl 0.3560(13) 0.8131(19) 0.5322(10) 0.099(3) Uani 0.226(11) 1 d . . P F 1
Cl12 Cl 0.2572(8) 0.7666(18) 0.4451(12) 0.100(3) Uani 0.226(11) 1 d D . P F 1
Zn6A Zn 0.30041(16) 0.8405(2) 0.45439(17) 0.0564(11) Uani 0.774(11) 1 d D . P F
2
Cl1P Cl 0.2405(2) 0.7831(5) 0.4177(4) 0.100(3) Uani 0.774(11) 1 d D . P F 2
Cl1Q Cl 0.3291(4) 0.7981(5) 0.5176(3) 0.099(3) Uani 0.774(11) 1 d . . P F 2
C73 C 0.7405(6) 0.5288(13) 0.7583(8) 0.095(7) Uani 0.958(13) 1 d . . P G 1
H73 H 0.7673 0.5620 0.7606 0.114 Uiso 0.958(13) 1 calc R . P G 1
C74 C 0.7509(6) 0.4352(12) 0.7723(6) 0.077(5) Uani 0.958(13) 1 d . U P G 1
H74 H 0.7237 0.4029 0.7691 0.093 Uiso 0.958(13) 1 calc R . P G 1
C75 C 0.7731(5) 0.3818(14) 0.7434(6) 0.079(5) Uani 0.958(13) 1 d . U P G 1
H75A H 0.7788 0.3168 0.7527 0.095 Uiso 0.958(13) 1 calc R . P G 1
H75B H 0.7999 0.4121 0.7440 0.095 Uiso 0.958(13) 1 calc R . P G 1
C76 C 0.7426(6) 0.3838(13) 0.6967(7) 0.086(5) Uani 0.958(13) 1 d . U P G 1
H76A H 0.7557 0.3494 0.6781 0.103 Uiso 0.958(13) 1 calc R . P G 1
H76B H 0.7159 0.3532 0.6962 0.103 Uiso 0.958(13) 1 calc R . P G 1
C77 C 0.7349(6) 0.4822(11) 0.6827(7) 0.078(5) Uani 0.958(13) 1 d . U P G 1
H77 H 0.7615 0.5127 0.6816 0.093 Uiso 0.958(13) 1 calc R . P G 1
C78 C 0.7156(6) 0.5332(13) 0.7125(7) 0.085(6) Uani 0.958(13) 1 d . . P G 1
H78A H 0.6876 0.5072 0.7100 0.101 Uiso 0.958(13) 1 calc R . P G 1
H78B H 0.7121 0.5993 0.7042 0.101 Uiso 0.958(13) 1 calc R . P G 1
O1 O 0.7184(4) 0.5807(9) 0.7809(5) 0.088(4) Uani 0.958(13) 1 d . . P G 1
C79 C 0.7313(6) 0.6594(13) 0.7993(6) 0.074(5) Uani 0.958(13) 1 d . . P G 1
C80 C 0.7022(5) 0.7030(13) 0.8175(7) 0.083(6) Uani 0.958(13) 1 d . . P G 1
H80A H 0.6777 0.7219 0.7961 0.124 Uiso 0.958(13) 1 calc GR . P G 1
H80B H 0.7150 0.7578 0.8329 0.124 Uiso 0.958(13) 1 calc GR . P G 1
H80C H 0.6940 0.6592 0.8360 0.124 Uiso 0.958(13) 1 calc GR . P G 1
O2 O 0.7655(4) 0.6947(9) 0.7972(5) 0.088(4) Uani 0.958(13) 1 d . . P G 1
C81 C 0.7797(10) 0.3256(17) 0.8342(8) 0.130(9) Uani 0.958(13) 1 d D U P G 1
H81A H 0.7944 0.3278 0.8633 0.195 Uiso 0.958(13) 1 calc R . P G 1
H81B H 0.7526 0.2957 0.8309 0.195 Uiso 0.958(13) 1 calc R . P G 1
H81C H 0.7960 0.2900 0.8194 0.195 Uiso 0.958(13) 1 calc R . P G 1
C82 C 0.7732(6) 0.4264(12) 0.8168(8) 0.092(6) Uani 0.958(13) 1 d D U P G 1
H82 H 0.7555 0.4588 0.8322 0.111 Uiso 0.958(13) 1 calc R . P G 1
C83 C 0.8158(6) 0.4764(14) 0.8285(7) 0.099(7) Uani 0.958(13) 1 d D U P G 1
H83A H 0.8325 0.4555 0.8104 0.149 Uiso 0.958(13) 1 calc GR . P G 1
H83B H 0.8303 0.4617 0.8569 0.149 Uiso 0.958(13) 1 calc GR . P G 1
H83C H 0.8115 0.5437 0.8256 0.149 Uiso 0.958(13) 1 calc GR . P G 1
C84 C 0.7039(6) 0.4817(15) 0.6396(7) 0.089(6) Uani 0.958(13) 1 d . . P G 1
H84A H 0.7131 0.4365 0.6222 0.134 Uiso 0.958(13) 1 calc GR . P G 1
H84B H 0.7029 0.5437 0.6274 0.134 Uiso 0.958(13) 1 calc GR . P G 1
H84C H 0.6763 0.4646 0.6419 0.134 Uiso 0.958(13) 1 calc GR . P G 1
C90 C 0.2773(6) 1.0032(13) 0.3101(7) 0.080(5) Uani 0.931(13) 1 d . U P H 1
H90A H 0.2551 1.0326 0.3202 0.097 Uiso 0.931(13) 1 calc R . P H 1
H90B H 0.2909 0.9556 0.3302 0.097 Uiso 0.931(13) 1 calc R . P H 1
C89 C 0.3084(7) 1.0751(15) 0.3064(8) 0.098(6) Uani 0.931(13) 1 d . U P H 1
H89 H 0.3320 1.0442 0.2985 0.118 Uiso 0.931(13) 1 calc R . P H 1
C88 C 0.2855(8) 1.1430(15) 0.2709(8) 0.108(7) Uani 0.931(13) 1 d . U P H 1
H88A H 0.2642 1.1780 0.2802 0.130 Uiso 0.931(13) 1 calc R . P H 1
H88B H 0.3060 1.1886 0.2663 0.130 Uiso 0.931(13) 1 calc R . P H 1
C87 C 0.2650(9) 1.0977(14) 0.2308(8) 0.111(7) Uani 0.931(13) 1 d . U P H 1
H87A H 0.2866 1.0719 0.2187 0.134 Uiso 0.931(13) 1 calc R . P H 1
H87B H 0.2492 1.1450 0.2117 0.134 Uiso 0.931(13) 1 calc R . P H 1
C86 C 0.2356(6) 1.0197(12) 0.2360(7) 0.078(5) Uani 0.931(13) 1 d . U P H 1
H86 H 0.2136 1.0498 0.2468 0.094 Uiso 0.931(13) 1 calc R . P H 1
C85 C 0.2577(5) 0.9557(12) 0.2679(6) 0.064(4) Uani 0.931(13) 1 d . . P H 1
H85 H 0.2799 0.9229 0.2584 0.077 Uiso 0.931(13) 1 calc R . P H 1
O3 O 0.2279(3) 0.8873(9) 0.2754(5) 0.079(4) Uani 0.931(13) 1 d . . P H 1
C91 C 0.2406(5) 0.8045(12) 0.2883(6) 0.068(5) Uani 0.931(13) 1 d . . P H 1
C92 C 0.2042(7) 0.7422(14) 0.2910(9) 0.113(9) Uani 0.931(13) 1 d . . P H 1
H92A H 0.1873 0.7743 0.3063 0.169 Uiso 0.931(13) 1 calc GR . P H 1
H92B H 0.2150 0.6842 0.3050 0.169 Uiso 0.931(13) 1 calc GR . P H 1
H92C H 0.1872 0.7282 0.2634 0.169 Uiso 0.931(13) 1 calc GR . P H 1
O4 O 0.2767(4) 0.7777(8) 0.2945(5) 0.081(4) Uani 0.931(13) 1 d . . P H 1
C93 C 0.1774(13) 1.028(4) 0.1706(13) 0.28(3) Uani 0.931(13) 1 d D U P H 1
H93A H 0.1593 1.0474 0.1877 0.414 Uiso 0.931(13) 1 calc R . P H 1
H93B H 0.1887 1.0838 0.1606 0.414 Uiso 0.931(13) 1 calc R . P H 1
H93C H 0.1614 0.9920 0.1474 0.414 Uiso 0.931(13) 1 calc R . P H 1
C94 C 0.2124(6) 0.9704(18) 0.1956(7) 0.096(7) Uani 0.931(13) 1 d D U P H 1
H94 H 0.1993 0.9138 0.2038 0.116 Uiso 0.931(13) 1 calc R . P H 1
C95 C 0.2432(7) 0.9359(15) 0.1731(7) 0.095(7) Uani 0.931(13) 1 d D U P H 1
H95A H 0.2623 0.9862 0.1711 0.142 Uiso 0.931(13) 1 calc GR . P H 1
H95B H 0.2282 0.9156 0.1456 0.142 Uiso 0.931(13) 1 calc GR . P H 1
H95C H 0.2589 0.8836 0.1881 0.142 Uiso 0.931(13) 1 calc GR . P H 1
C96 C 0.3246(8) 1.1224(16) 0.3474(7) 0.114(9) Uani 0.931(13) 1 d . . P H 1
H96A H 0.3451 1.1697 0.3453 0.171 Uiso 0.931(13) 1 calc R . P H 1
H96B H 0.3015 1.1519 0.3555 0.171 Uiso 0.931(13) 1 calc R . P H 1
H96C H 0.3378 1.0762 0.3680 0.171 Uiso 0.931(13) 1 calc R . P H 1
C109 C 0.5856(7) 0.2718(12) 0.7157(10) 0.068(8) Uani 0.435(8) 1 d D U P I 1
H109 H 0.5993 0.2786 0.7455 0.082 Uiso 0.435(8) 1 calc R . P I 1
Cl13 Cl 0.5335(4) 0.3005(9) 0.7068(4) 0.109(5) Uani 0.435(8) 1 d D U P I 1
Cl14 Cl 0.5892(4) 0.1582(7) 0.7018(3) 0.086(3) Uani 0.435(8) 1 d D U P I 1
Cl15 Cl 0.6104(4) 0.3448(7) 0.6882(4) 0.093(4) Uani 0.435(8) 1 d D U P I 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0010 '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 0.0530 0.0510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2560 0.5210 '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
C2 C1 H1 119.6 . .
N1 C1 H1 119.6 . .
N1 C1 C2 120.8(13) . .
C1 C2 H2 120.0 . .
C3 C2 C1 120.1(12) . .
C3 C2 H2 120.0 . .
C2 C3 C4 117.8(11) . .
C2 C3 C16 121.1(11) . .
C4 C3 C16 121.1(11) . .
C3 C4 H4 121.1 . .
C5 C4 C3 117.8(12) . .
C5 C4 H4 121.1 . .
C4 C5 H5 118.0 . .
N1 C5 C4 123.9(12) . .
N1 C5 H5 118.0 . .
C7 C6 H6 117.5 . .
N2 C6 H6 117.5 . .
N2 C6 C7 125.1(14) . .
C6 C7 H7 120.6 . .
C6 C7 C8 118.8(15) . .
C8 C7 H7 120.6 . .
C7 C8 C17 122.0(14) . .
C9 C8 C7 116.7(13) . .
C9 C8 C17 121.2(12) . .
C8 C9 H9 119.8 . .
C8 C9 C10 120.4(14) . .
C10 C9 H9 119.8 . .
C9 C10 H10 118.7 . .
N2 C10 C9 122.6(15) . .
N2 C10 H10 118.7 . .
C12 C11 H11 119.0 . .
N3 C11 H11 119.0 . .
N3 C11 C12 122.0(11) . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.2(11) . .
C13 C12 H12 120.4 . .
C12 C13 C18 119.4(11) . .
C14 C13 C12 117.3(12) . .
C14 C13 C18 123.3(11) . .
C13 C14 H14 120.3 . .
C15 C14 C13 119.5(12) . .
C15 C14 H14 120.3 . .
C14 C15 H15 117.7 . .
N3 C15 C14 124.5(11) . .
N3 C15 H15 117.7 . .
N4 C16 C3 117.0(11) . .
N4 C16 N6 125.2(12) . .
N6 C16 C3 117.6(11) . .
N4 C17 C8 117.7(12) . .
N4 C17 N5 126.4(12) . .
N5 C17 C8 115.8(12) . .
N5 C18 C13 114.4(11) . .
N6 C18 C13 118.8(11) . .
N6 C18 N5 126.6(12) . .
C20 C19 H19 118.5 . .
N7 C19 H19 118.5 . .
N7 C19 C20 123.0(14) . .
C19 C20 H20 120.2 . .
C19 C20 C21 119.6(14) . .
C21 C20 H20 120.2 . .
C20 C21 C22 116.6(13) . .
C20 C21 C34 121.3(12) . .
C22 C21 C34 122.0(11) . .
C21 C22 H22 121.4 . .
C23 C22 C21 117.2(13) . .
C23 C22 H22 121.4 . .
C22 C23 H23 116.9 . .
N7 C23 C22 126.2(14) . .
N7 C23 H23 116.9 . .
C25 C24 H24 119.6 . .
N8 C24 H24 119.6 . .
N8 C24 C25 120.7(12) . .
C24 C25 H25 121.3 . .
C26 C25 C24 117.4(12) . .
C26 C25 H25 121.3 . .
C25 C26 C27 121.0(11) . .
C25 C26 C35 120.3(11) . .
C27 C26 C35 118.7(11) . .
C26 C27 H27 120.4 . .
C28 C27 C26 119.2(13) . .
C28 C27 H27 120.4 . .
C27 C28 H28 119.3 . .
N8 C28 C27 121.4(13) . .
N8 C28 H28 119.3 . .
C30 C29 H29 117.6 . .
N9 C29 H29 117.6 . .
N9 C29 C30 124.8(12) . .
C29 C30 H30 122.0 . .
C29 C30 C31 116.0(13) . .
C31 C30 H30 122.0 . .
C30 C31 C36 118.3(12) . .
C32 C31 C30 121.1(12) . .
C32 C31 C36 120.6(11) . .
C31 C32 H32 121.4 . .
C31 C32 C33 117.1(12) . .
C33 C32 H32 121.4 . .
C32 C33 H33 118.7 . .
N9 C33 C32 122.7(12) . .
N9 C33 H33 118.7 . .
N10 C34 C21 117.5(11) . .
N10 C34 N12 123.3(12) . .
N12 C34 C21 119.2(10) . .
N10 C35 C26 115.6(11) . .
N10 C35 N11 127.9(11) . .
N11 C35 C26 116.5(11) . .
N11 C36 C31 116.5(11) . .
N12 C36 C31 118.3(11) . .
N12 C36 N11 125.0(11) . .
C38 C37 H37 118.6 . .
C38 C37 N13 122.8(11) . .
N13 C37 H37 118.6 . .
C37 C38 H38 120.1 . .
C37 C38 C39 119.7(11) . .
C39 C38 H38 120.1 . .
C38 C39 C40 118.4(11) . .
C38 C39 C52 122.1(10) . .
C40 C39 C52 119.3(10) . .
C39 C40 H40 121.0 . .
C41 C40 C39 117.9(11) . .
C41 C40 H40 121.0 . .
C40 C41 H41 118.0 . .
N13 C41 C40 123.9(11) . .
N13 C41 H41 118.0 . .
C43 C42 H42 119.2 . .
N14 C42 H42 119.2 . .
N14 C42 C43 121.5(11) . .
C42 C43 H43 121.3 . .
C44 C43 C42 117.4(11) . .
C44 C43 H43 121.3 . .
C43 C44 C53 118.1(10) . .
C45 C44 C43 120.1(11) . .
C45 C44 C53 121.8(10) . .
C44 C45 H45 120.3 . .
C44 C45 C46 119.3(11) . .
C46 C45 H45 120.3 . .
C45 C46 H46 119.4 . .
N14 C46 C45 121.2(11) . .
N14 C46 H46 119.4 . .
C48 C47 H47 120.0 . .
N15 C47 H47 120.0 . .
N15 C47 C48 119.9(14) . .
C47 C48 H48 120.8 . .
C49 C48 C47 118.3(14) . .
C49 C48 H48 120.8 . .
C48 C49 C50 120.6(11) . .
C48 C49 C54 120.1(11) . .
C50 C49 C54 119.2(11) . .
C49 C50 H50 121.1 . .
C51 C50 C49 117.7(12) . .
C51 C50 H50 121.1 . .
C50 C51 H51 119.0 . .
N15 C51 C50 121.9(13) . .
N15 C51 H51 119.0 . .
N16 C52 C39 117.6(10) . .
N16 C52 N18 125.0(11) . .
N18 C52 C39 117.3(10) . .
N16 C53 C44 116.6(9) . .
N17 C53 C44 120.3(10) . .
N17 C53 N16 123.1(10) . .
N17 C54 C49 118.5(10) . .
N17 C54 N18 126.0(11) . .
N18 C54 C49 115.5(10) . .
C56 C55 H55 119.7 . .
N19 C55 H55 119.7 . .
N19 C55 C56 120.7(13) . .
C55 C56 H56 119.5 . .
C55 C56 C57 121.1(13) . .
C57 C56 H56 119.5 . .
C56 C57 C70 122.0(11) . .
C58 C57 C56 118.0(11) . .
C58 C57 C70 119.9(11) . .
C57 C58 H58 120.7 . .
C57 C58 C59 118.6(12) . .
C59 C58 H58 120.7 . .
C58 C59 H59 119.4 . .
N19 C59 C58 121.2(12) . .
N19 C59 H59 119.4 . .
C61 C60 H60 120.1 . .
N20 C60 H60 120.1 . .
N20 C60 C61 119.9(18) . .
C60 C61 H61 120.4 . .
C62 C61 C60 119.3(15) . .
C62 C61 H61 120.4 . .
C61 C62 C63 118.2(13) . .
C61 C62 C71 120.6(11) . .
C63 C62 C71 121.1(12) . .
C62 C63 H63 120.0 . .
C62 C63 C64 119.9(15) . .
C64 C63 H63 120.0 . .
C63 C64 H64 119.1 . .
N20 C64 C63 121.9(15) . .
N20 C64 H64 119.1 . .
C66 C65 H65 118.6 . .
C66 C65 N21 122.8(15) . .
N21 C65 H65 118.6 . .
C65 C66 H66 120.7 . .
C65 C66 C67 118.7(13) . .
C67 C66 H66 120.7 . .
C66 C67 C68 118.2(12) . .
C66 C67 C72 120.5(11) . .
C68 C67 C72 121.2(12) . .
C67 C68 H68 120.1 . .
C69 C68 C67 119.7(15) . .
C69 C68 H68 120.1 . .
C68 C69 H69 118.7 . .
N21 C69 C68 122.5(14) . .
N21 C69 H69 118.7 . .
N22 C70 C57 118.0(11) . .
N24 C70 C57 116.8(10) . .
N24 C70 N22 125.2(11) . .
N22 C71 C62 118.4(11) . .
N22 C71 N23 126.4(11) . .
N23 C71 C62 115.2(11) . .
N23 C72 C67 117.1(11) . .
N24 C72 C67 117.9(11) . .
N24 C72 N23 124.8(11) . .
C1 N1 Zn1 120.8(12) . .
C1 N1 Zn1A 120.8(9) . .
C5 N1 C1 119.4(11) . .
C5 N1 Zn1 117.3(11) . .
C5 N1 Zn1A 119.7(8) . .
C6 N2 Zn2 123.5(10) . .
C6 N2 Zn2A 117(2) . .
C10 N2 C6 116.2(13) . .
C10 N2 Zn2 120.1(11) . .
C10 N2 Zn2A 127(2) . .
C11 N3 Zn3 120.0(8) . .
C11 N3 Zn3A 116.5(17) . .
C15 N3 C11 117.5(10) . .
C15 N3 Zn3 122.4(8) . .
C15 N3 Zn3A 124.6(17) . .
C16 N4 C17 115.4(11) . .
C18 N5 C17 112.0(11) . .
C18 N6 C16 114.1(11) . .
C19 N7 Zn2 120.8(10) . .
C19 N7 Zn2A 114(2) . .
C23 N7 C19 117.0(12) . .
C23 N7 Zn2 122.2(10) . .
C23 N7 Zn2A 129(3) . .
C24 N8 C28 120.3(11) . .
C24 N8 Zn4 94.5(10) . .
C24 N8 Zn4A 122.3(9) . .
C28 N8 Zn4 145.2(10) . .
C28 N8 Zn4A 117.4(8) . .
C29 N9 Zn3 120.9(9) . 3
C29 N9 Zn3A 124.0(17) . 3
C33 N9 C29 118.0(11) . .
C33 N9 Zn3 120.8(9) . 3
C33 N9 Zn3A 117.9(17) . 3
C35 N10 C34 115.0(11) . .
C35 N11 C36 112.1(10) . .
C36 N12 C34 116.2(10) . .
C37 N13 Zn4 120.4(9) . .
C37 N13 Zn4A 117.8(8) . .
C41 N13 C37 117.2(10) . .
C41 N13 Zn4 119.0(9) . .
C41 N13 Zn4A 123.9(8) . .
C42 N14 C46 120.4(11) . .
C42 N14 Zn5 120.0(9) . .
C46 N14 Zn5 119.6(8) . .
C47 N15 Zn6 102.7(11) . 3_545
C47 N15 Zn6A 119.5(10) . 3_545
C51 N15 C47 121.5(12) . .
C51 N15 Zn6 135.8(11) . 3_545
C51 N15 Zn6A 119.0(10) . 3_545
C52 N16 C53 115.9(9) . .
C53 N17 C54 116.6(10) . .
C54 N18 C52 113.4(10) . .
C55 N19 C59 120.2(11) . .
C55 N19 Zn5 121.9(8) . .
C59 N19 Zn5 117.7(9) . .
C60 N20 C64 120.0(14) . .
C60 N20 Zn6 110.5(13) . .
C60 N20 Zn6A 124.5(12) . .
C64 N20 Zn6 128.3(11) . .
C64 N20 Zn6A 115.5(10) . .
C65 N21 Zn1 105.8(17) . 3_454
C65 N21 Zn1A 122.2(11) . 3_454
C69 N21 C65 118.0(12) . .
C69 N21 Zn1 135.9(17) . 3_454
C69 N21 Zn1A 119.7(11) . 3_454
C71 N22 C70 114.4(10) . .
C72 N23 C71 113.4(10) . .
C72 N24 C70 115.6(10) . .
N1 Zn1 N21 90.9(16) . 3_546
N1 Zn1 Cl1 125(3) . .
N1 Zn1 Cl2 97(3) . .
Cl1 Zn1 N21 116(3) . 3_546
Cl2 Zn1 N21 98(2) . 3_546
Cl2 Zn1 Cl1 123(4) . .
N1 Zn1A Cl1A 106.5(5) . .
N1 Zn1A Cl2A 108.5(5) . .
N21 Zn1A N1 100.8(4) 3_546 .
N21 Zn1A Cl1A 105.8(5) 3_546 .
N21 Zn1A Cl2A 107.4(5) 3_546 .
Cl2A Zn1A Cl1A 125.2(4) . .
N2 Zn2 N7 101.2(6) . .
N2 Zn2 Cl3 104.9(5) . .
N2 Zn2 Cl4 108.5(5) . .
N7 Zn2 Cl3 111.8(5) . .
N7 Zn2 Cl4 105.9(4) . .
Cl3 Zn2 Cl4 122.6(4) . .
N2 Zn2A Cl3A 101(4) . .
N2 Zn2A Cl4A 110(5) . .
N7 Zn2A N2 99(4) . .
N7 Zn2A Cl3A 115(5) . .
N7 Zn2A Cl4A 93(3) . .
Cl3A Zn2A Cl4A 135(6) . .
N3 Zn3 Cl5 106.3(4) . .
N3 Zn3 Cl6 105.2(5) . .
N9 Zn3 N3 101.4(6) 3_445 .
N9 Zn3 Cl5 108.0(4) 3_445 .
N9 Zn3 Cl6 106.6(5) 3_445 .
Cl5 Zn3 Cl6 126.6(3) . .
N3 Zn3A N9 91(2) . 3_445
N3 Zn3A Cl5A 100(4) . .
Cl5A Zn3A N9 106(3) . 3_445
Cl6A Zn3A N3 114(4) . .
Cl6A Zn3A N9 117(4) . 3_445
Cl6A Zn3A Cl5A 123(4) . .
N8 Zn4 Cl8 88.3(13) . .
N13 Zn4 N8 91.0(7) . .
N13 Zn4 Cl7 114.5(15) . .
N13 Zn4 Cl8 95.8(14) . .
Cl7 Zn4 N8 127.8(19) . .
Cl7 Zn4 Cl8 130(2) . .
N8 Zn4A Cl7A 107.1(4) . .
N8 Zn4A Cl8A 107.4(3) . .
N13 Zn4A N8 101.3(4) . .
N13 Zn4A Cl7A 110.7(3) . .
N13 Zn4A Cl8A 103.2(3) . .
Cl7A Zn4A Cl8A 124.8(2) . .
N14 Zn5 Cl9 104.9(3) . .
N14 Zn5 Cl10 104.4(3) . .
N19 Zn5 N14 100.7(4) . .
N19 Zn5 Cl9 105.2(3) . .
N19 Zn5 Cl10 107.6(3) . .
Cl9 Zn5 Cl10 130.31(15) . .
N20 Zn6 N15 95.7(7) . 3_455
N20 Zn6 Cl11 118.6(11) . .
N20 Zn6 Cl12 99.3(10) . .
Cl11 Zn6 N15 114.6(10) . 3_455
Cl12 Zn6 N15 99.5(10) . 3_455
Cl12 Zn6 Cl11 124.0(14) . .
N15 Zn6A Cl1P 109.4(5) 3_455 .
N15 Zn6A Cl1Q 103.8(5) 3_455 .
N20 Zn6A N15 102.4(4) . 3_455
N20 Zn6A Cl1P 107.1(5) . .
N20 Zn6A Cl1Q 109.4(5) . .
Cl1Q Zn6A Cl1P 122.8(4) . .
C74 C73 H73 106.8 . .
C74 C73 C78 112.7(16) . .
C78 C73 H73 106.8 . .
O1 C73 H73 106.8 . .
O1 C73 C74 116(2) . .
O1 C73 C78 107.6(17) . .
C73 C74 H74 105.4 . .
C73 C74 C75 111.3(18) . .
C73 C74 C82 115.0(16) . .
C75 C74 H74 105.4 . .
C82 C74 H74 105.4 . .
C82 C74 C75 113.2(16) . .
C74 C75 H75A 110.0 . .
C74 C75 H75B 110.0 . .
C74 C75 C76 108.4(14) . .
H75A C75 H75B 108.4 . .
C76 C75 H75A 110.0 . .
C76 C75 H75B 110.0 . .
C75 C76 H76A 109.8 . .
C75 C76 H76B 109.8 . .
H76A C76 H76B 108.2 . .
C77 C76 C75 109.6(17) . .
C77 C76 H76A 109.8 . .
C77 C76 H76B 109.8 . .
C76 C77 H77 110.3 . .
C76 C77 C78 108.2(16) . .
C76 C77 C84 108.2(16) . .
C78 C77 H77 110.3 . .
C78 C77 C84 109.6(15) . .
C84 C77 H77 110.3 . .
C73 C78 H78A 108.3 . .
C73 C78 H78B 108.3 . .
C77 C78 C73 115.8(16) . .
C77 C78 H78A 108.3 . .
C77 C78 H78B 108.3 . .
H78A C78 H78B 107.4 . .
C79 O1 C73 124.3(15) . .
O1 C79 C80 114.3(16) . .
O2 C79 O1 120.5(15) . .
O2 C79 C80 125.0(17) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
C74 C82 C81 116.2(18) . .
C74 C82 H82 106.2 . .
C74 C82 C83 113.3(18) . .
C81 C82 H82 106.2 . .
C83 C82 C81 108(2) . .
C83 C82 H82 106.2 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C77 C84 H84A 109.5 . .
C77 C84 H84B 109.5 . .
C77 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
H90A C90 H90B 108.0 . .
C89 C90 H90A 109.4 . .
C89 C90 H90B 109.4 . .
C89 C90 C85 111.0(17) . .
C85 C90 H90A 109.4 . .
C85 C90 H90B 109.4 . .
C90 C89 H89 109.2 . .
C90 C89 C88 106.6(18) . .
C90 C89 C96 108.8(19) . .
C88 C89 H89 109.2 . .
C96 C89 H89 109.2 . .
C96 C89 C88 113.9(19) . .
C89 C88 H88A 108.4 . .
C89 C88 H88B 108.4 . .
H88A C88 H88B 107.4 . .
C87 C88 C89 115.7(19) . .
C87 C88 H88A 108.4 . .
C87 C88 H88B 108.4 . .
C88 C87 H87A 109.3 . .
C88 C87 H87B 109.3 . .
C88 C87 C86 111.5(18) . .
H87A C87 H87B 108.0 . .
C86 C87 H87A 109.3 . .
C86 C87 H87B 109.3 . .
C87 C86 H86 106.2 . .
C87 C86 C94 114.6(19) . .
C85 C86 C87 109.4(18) . .
C85 C86 H86 106.2 . .
C85 C86 C94 113.6(16) . .
C94 C86 H86 106.2 . .
C90 C85 H85 109.5 . .
C86 C85 C90 114.0(15) . .
C86 C85 H85 109.5 . .
C86 C85 O3 108.5(15) . .
O3 C85 C90 105.8(14) . .
O3 C85 H85 109.5 . .
C91 O3 C85 119.7(13) . .
O3 C91 C92 111.2(16) . .
O4 C91 O3 124.3(15) . .
O4 C91 C92 124.3(17) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C94 C93 H93A 109.5 . .
C94 C93 H93B 109.5 . .
C94 C93 H93C 109.5 . .
C86 C94 H94 106.1 . .
C93 C94 C86 112(2) . .
C93 C94 H94 106.1 . .
C93 C94 C95 115(3) . .
C95 C94 C86 110.3(16) . .
C95 C94 H94 106.1 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95B 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C89 C96 H96A 109.5 . .
C89 C96 H96B 109.5 . .
C89 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
Cl13 C109 H109 108.9 . .
Cl13 C109 Cl15 110.9(14) . .
Cl14 C109 H109 108.9 . .
Cl14 C109 Cl13 108.7(15) . .
Cl14 C109 Cl15 110.4(12) . .
Cl15 C109 H109 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9500 .
C1 C2 1.405(19) .
C1 N1 1.327(17) .
C2 H2 0.9500 .
C2 C3 1.370(18) .
C3 C4 1.420(16) .
C3 C16 1.483(17) .
C4 H4 0.9500 .
C4 C5 1.368(17) .
C5 H5 0.9500 .
C5 N1 1.324(16) .
C6 H6 0.9500 .
C6 C7 1.36(2) .
C6 N2 1.33(2) .
C7 H7 0.9500 .
C7 C8 1.386(19) .
C8 C9 1.37(2) .
C8 C17 1.477(18) .
C9 H9 0.9500 .
C9 C10 1.384(19) .
C10 H10 0.9500 .
C10 N2 1.325(19) .
C11 H11 0.9500 .
C11 C12 1.394(17) .
C11 N3 1.371(14) .
C12 H12 0.9500 .
C12 C13 1.428(17) .
C13 C14 1.402(17) .
C13 C18 1.468(17) .
C14 H14 0.9500 .
C14 C15 1.366(18) .
C15 H15 0.9500 .
C15 N3 1.340(16) .
C16 N4 1.310(16) .
C16 N6 1.359(16) .
C17 N4 1.320(16) .
C17 N5 1.361(17) .
C18 N5 1.354(16) .
C18 N6 1.321(15) .
C19 H19 0.9500 .
C19 C20 1.35(2) .
C19 N7 1.308(19) .
C20 H20 0.9500 .
C20 C21 1.37(2) .
C21 C22 1.384(18) .
C21 C34 1.477(19) .
C22 H22 0.9500 .
C22 C23 1.35(2) .
C23 H23 0.9500 .
C23 N7 1.264(19) .
C24 H24 0.9500 .
C24 C25 1.436(19) .
C24 N8 1.309(17) .
C25 H25 0.9500 .
C25 C26 1.363(18) .
C26 C27 1.364(18) .
C26 C35 1.532(16) .
C27 H27 0.9500 .
C27 C28 1.361(18) .
C28 H28 0.9500 .
C28 N8 1.359(19) .
C29 H29 0.9500 .
C29 C30 1.387(19) .
C29 N9 1.334(17) .
C30 H30 0.9500 .
C30 C31 1.396(18) .
C31 C32 1.385(18) .
C31 C36 1.495(16) .
C32 H32 0.9500 .
C32 C33 1.412(18) .
C33 H33 0.9500 .
C33 N9 1.333(16) .
C34 N10 1.347(15) .
C34 N12 1.353(16) .
C35 N10 1.296(16) .
C35 N11 1.356(16) .
C36 N11 1.363(16) .
C36 N12 1.315(16) .
C37 H37 0.9500 .
C37 C38 1.360(16) .
C37 N13 1.370(15) .
C38 H38 0.9500 .
C38 C39 1.400(17) .
C39 C40 1.413(16) .
C39 C52 1.476(16) .
C40 H40 0.9500 .
C40 C41 1.378(17) .
C41 H41 0.9500 .
C41 N13 1.350(17) .
C42 H42 0.9500 .
C42 C43 1.418(18) .
C42 N14 1.318(17) .
C43 H43 0.9500 .
C43 C44 1.380(15) .
C44 C45 1.362(17) .
C44 C53 1.493(15) .
C45 H45 0.9500 .
C45 C46 1.388(17) .
C46 H46 0.9500 .
C46 N14 1.330(15) .
C47 H47 0.9500 .
C47 C48 1.43(2) .
C47 N15 1.34(2) .
C48 H48 0.9500 .
C48 C49 1.353(18) .
C49 C50 1.419(17) .
C49 C54 1.505(15) .
C50 H50 0.9500 .
C50 C51 1.378(18) .
C51 H51 0.9500 .
C51 N15 1.323(19) .
C52 N16 1.313(14) .
C52 N18 1.354(15) .
C53 N16 1.368(14) .
C53 N17 1.309(15) .
C54 N17 1.315(15) .
C54 N18 1.339(15) .
C55 H55 0.9500 .
C55 C56 1.374(19) .
C55 N19 1.321(17) .
C56 H56 0.9500 .
C56 C57 1.384(18) .
C57 C58 1.375(17) .
C57 C70 1.483(17) .
C58 H58 0.9500 .
C58 C59 1.408(18) .
C59 H59 0.9500 .
C59 N19 1.343(16) .
C60 H60 0.9500 .
C60 C61 1.45(2) .
C60 N20 1.29(2) .
C61 H61 0.9500 .
C61 C62 1.36(2) .
C62 C63 1.365(19) .
C62 C71 1.489(17) .
C63 H63 0.9500 .
C63 C64 1.37(2) .
C64 H64 0.9500 .
C64 N20 1.35(2) .
C65 H65 0.9500 .
C65 C66 1.358(18) .
C65 N21 1.38(2) .
C66 H66 0.9500 .
C66 C67 1.391(18) .
C67 C68 1.405(18) .
C67 C72 1.462(17) .
C68 H68 0.9500 .
C68 C69 1.36(2) .
C69 H69 0.9500 .
C69 N21 1.33(2) .
C70 N22 1.335(15) .
C70 N24 1.331(16) .
C71 N22 1.318(16) .
C71 N23 1.355(16) .
C72 N23 1.349(17) .
C72 N24 1.328(16) .
N1 Zn1 2.11(3) .
N1 Zn1A 2.070(10) .
N2 Zn2 2.048(15) .
N2 Zn2A 2.10(12) .
N3 Zn3 2.052(11) .
N3 Zn3A 2.10(6) .
N7 Zn2 2.049(11) .
N7 Zn2A 2.05(3) .
N8 Zn4 2.264(18) .
N8 Zn4A 2.069(10) .
N9 Zn3 2.040(15) 3
N9 Zn3A 2.32(6) 3
N13 Zn4 2.204(18) .
N13 Zn4A 2.053(10) .
N14 Zn5 2.086(10) .
N15 Zn6 2.204(17) 3_545
N15 Zn6A 2.060(11) 3_545
N19 Zn5 2.056(10) .
N20 Zn6 2.117(17) .
N20 Zn6A 2.050(12) .
N21 Zn1 2.34(4) 3_454
N21 Zn1A 2.047(11) 3_454
Zn1 N21 2.34(4) 3_546
Zn1 Cl1 2.24(3) .
Zn1 Cl2 2.22(3) .
Zn1A N21 2.047(12) 3_546
Zn1A Cl1A 2.225(8) .
Zn1A Cl2A 2.216(8) .
Zn2 Cl3 2.200(6) .
Zn2 Cl4 2.219(6) .
Zn2A Cl3A 2.20(3) .
Zn2A Cl4A 2.23(3) .
Zn3 N9 2.040(15) 3_445
Zn3 Cl5 2.218(11) .
Zn3 Cl6 2.228(17) .
Zn3A N9 2.32(6) 3_445
Zn3A Cl5A 2.12(12) .
Zn3A Cl6A 1.79(11) .
Zn4 Cl7 2.22(3) .
Zn4 Cl8 2.28(3) .
Zn4A Cl7A 2.196(5) .
Zn4A Cl8A 2.251(5) .
Zn5 Cl9 2.218(4) .
Zn5 Cl10 2.222(4) .
Zn6 N15 2.204(17) 3_455
Zn6 Cl11 2.19(3) .
Zn6 Cl12 2.19(2) .
Zn6A N15 2.060(11) 3_455
Zn6A Cl1P 2.219(7) .
Zn6A Cl1Q 2.191(8) .
C73 H73 1.0000 .
C73 C74 1.44(3) .
C73 C78 1.56(3) .
C73 O1 1.41(2) .
C74 H74 1.0000 .
C74 C75 1.58(2) .
C74 C82 1.50(3) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 C76 1.64(3) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C76 C77 1.50(2) .
C77 H77 1.0000 .
C77 C78 1.52(3) .
C77 C84 1.55(3) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
O1 C79 1.31(2) .
C79 C80 1.43(2) .
C79 O2 1.27(2) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C81 C82 1.56(2) .
C82 H82 1.0000 .
C82 C83 1.55(2) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C90 C89 1.50(3) .
C90 C85 1.56(3) .
C89 H89 1.0000 .
C89 C88 1.58(3) .
C89 C96 1.52(3) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C88 C87 1.50(3) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C87 C86 1.53(3) .
C86 H86 1.0000 .
C86 C85 1.46(3) .
C86 C94 1.56(3) .
C85 H85 1.0000 .
C85 O3 1.470(19) .
O3 C91 1.30(2) .
C91 C92 1.53(2) .
C91 O4 1.23(2) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C93 C94 1.50(3) .
C94 H94 1.0000 .
C94 C95 1.51(2) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C109 H109 1.0000 .
C109 Cl13 1.73(2) .
C109 Cl14 1.71(2) .
C109 Cl15 1.751(18) .
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
C1 C2 C3 C4 -4(2) . . . .
C1 C2 C3 C16 174.3(14) . . . .
C2 C1 N1 C5 -4(3) . . . .
C2 C1 N1 Zn1 157(2) . . . .
C2 C1 N1 Zn1A 179.5(12) . . . .
C2 C3 C4 C5 1(2) . . . .
C2 C3 C16 N4 15(2) . . . .
C2 C3 C16 N6 -161.0(14) . . . .
C3 C4 C5 N1 0(2) . . . .
C3 C16 N4 C17 -175.1(12) . . . .
C3 C16 N6 C18 178.8(12) . . . .
C4 C3 C16 N4 -167.5(14) . . . .
C4 C3 C16 N6 17(2) . . . .
C4 C5 N1 C1 2(2) . . . .
C4 C5 N1 Zn1 -161(2) . . . .
C4 C5 N1 Zn1A 177.6(12) . . . .
C6 C7 C8 C9 -1(2) . . . .
C6 C7 C8 C17 176.2(15) . . . .
C7 C6 N2 C10 -4(3) . . . .
C7 C6 N2 Zn2 179.6(14) . . . .
C7 C6 N2 Zn2A -179.3(18) . . . .
C7 C8 C9 C10 1(2) . . . .
C7 C8 C17 N4 -179.8(13) . . . .
C7 C8 C17 N5 -2(2) . . . .
C8 C9 C10 N2 -2(2) . . . .
C8 C17 N4 C16 175.8(13) . . . .
C8 C17 N5 C18 -178.3(12) . . . .
C9 C8 C17 N4 -3(2) . . . .
C9 C8 C17 N5 175.1(12) . . . .
C9 C10 N2 C6 4(2) . . . .
C9 C10 N2 Zn2 -179.7(11) . . . .
C9 C10 N2 Zn2A 178.6(16) . . . .
C11 C12 C13 C14 1(2) . . . .
C11 C12 C13 C18 -178.5(12) . . . .
C12 C11 N3 C15 2.2(18) . . . .
C12 C11 N3 Zn3 178.5(10) . . . .
C12 C11 N3 Zn3A 170(2) . . . .
C12 C13 C14 C15 -0.9(19) . . . .
C12 C13 C18 N5 177.7(12) . . . .
C12 C13 C18 N6 -7.7(19) . . . .
C13 C14 C15 N3 1(2) . . . .
C13 C18 N5 C17 179.5(11) . . . .
C13 C18 N6 C16 179.4(12) . . . .
C14 C13 C18 N5 -2.2(19) . . . .
C14 C13 C18 N6 172.4(12) . . . .
C14 C15 N3 C11 -2(2) . . . .
C14 C15 N3 Zn3 -178.0(11) . . . .
C14 C15 N3 Zn3A -168(2) . . . .
C16 C3 C4 C5 -177.1(13) . . . .
C17 C8 C9 C10 -176.3(13) . . . .
C18 C13 C14 C15 179.0(12) . . . .
C19 C20 C21 C22 5(2) . . . .
C19 C20 C21 C34 -178.3(16) . . . .
C20 C19 N7 C23 -2(3) . . . .
C20 C19 N7 Zn2 178.7(15) . . . .
C20 C19 N7 Zn2A -178(4) . . . .
C20 C21 C22 C23 -6(2) . . . .
C20 C21 C34 N10 17.8(19) . . . .
C20 C21 C34 N12 -162.9(13) . . . .
C21 C22 C23 N7 4(3) . . . .
C21 C34 N10 C35 -178.5(11) . . . .
C21 C34 N12 C36 174.1(11) . . . .
C22 C21 C34 N10 -166.0(13) . . . .
C22 C21 C34 N12 13(2) . . . .
C22 C23 N7 C19 1(3) . . . .
C22 C23 N7 Zn2 179.9(16) . . . .
C22 C23 N7 Zn2A 176(5) . . . .
C24 C25 C26 C27 -0.1(19) . . . .
C24 C25 C26 C35 178.0(11) . . . .
C25 C24 N8 C28 2(2) . . . .
C25 C24 N8 Zn4 -175.2(12) . . . .
C25 C24 N8 Zn4A -176.3(9) . . . .
C25 C26 C27 C28 1(2) . . . .
C25 C26 C35 N10 157.4(11) . . . .
C25 C26 C35 N11 -22.2(16) . . . .
C26 C27 C28 N8 0(2) . . . .
C26 C35 N10 C34 -178.6(10) . . . .
C26 C35 N11 C36 -180.0(9) . . . .
C27 C26 C35 N10 -24.4(16) . . . .
C27 C26 C35 N11 156.0(12) . . . .
C27 C28 N8 C24 -1(2) . . . .
C27 C28 N8 Zn4 174.1(14) . . . .
C27 C28 N8 Zn4A 177.3(12) . . . .
C29 C30 C31 C32 5.4(19) . . . .
C29 C30 C31 C36 -176.7(11) . . . .
C30 C29 N9 C33 0(2) . . . .
C30 C29 N9 Zn3 174.1(11) . . . 3
C30 C29 N9 Zn3A 176.5(19) . . . 3
C30 C31 C32 C33 -1.5(18) . . . .
C30 C31 C36 N11 -168.5(11) . . . .
C30 C31 C36 N12 16.0(16) . . . .
C31 C32 C33 N9 -3.7(19) . . . .
C31 C36 N11 C35 179.3(9) . . . .
C31 C36 N12 C34 -176.4(10) . . . .
C32 C31 C36 N11 9.4(16) . . . .
C32 C31 C36 N12 -166.1(11) . . . .
C32 C33 N9 C29 4.3(19) . . . .
C32 C33 N9 Zn3 -169.6(10) . . . 3
C32 C33 N9 Zn3A -172.3(18) . . . 3
C34 C21 C22 C23 177.2(15) . . . .
C35 C26 C27 C28 -177.2(13) . . . .
C36 C31 C32 C33 -179.3(10) . . . .
C37 C38 C39 C40 0.2(19) . . . .
C37 C38 C39 C52 175.8(12) . . . .
C38 C37 N13 C41 2(2) . . . .
C38 C37 N13 Zn4 160.3(12) . . . .
C38 C37 N13 Zn4A -167.0(10) . . . .
C38 C39 C40 C41 -0.6(19) . . . .
C38 C39 C52 N16 -16.0(18) . . . .
C38 C39 C52 N18 165.7(12) . . . .
C39 C40 C41 N13 1(2) . . . .
C39 C52 N16 C53 -177.0(10) . . . .
C39 C52 N18 C54 175.8(10) . . . .
C40 C39 C52 N16 159.5(12) . . . .
C40 C39 C52 N18 -18.7(17) . . . .
C40 C41 N13 C37 -2(2) . . . .
C40 C41 N13 Zn4 -161.0(12) . . . .
C40 C41 N13 Zn4A 165.9(11) . . . .
C42 C43 C44 C45 1.0(19) . . . .
C42 C43 C44 C53 -179.1(11) . . . .
C43 C42 N14 C46 -1(2) . . . .
C43 C42 N14 Zn5 178.1(10) . . . .
C43 C44 C45 C46 -0.5(19) . . . .
C43 C44 C53 N16 -172.9(11) . . . .
C43 C44 C53 N17 8.2(17) . . . .
C44 C45 C46 N14 -1(2) . . . .
C44 C53 N16 C52 -179.4(10) . . . .
C44 C53 N17 C54 -179.8(10) . . . .
C45 C44 C53 N16 6.9(17) . . . .
C45 C44 C53 N17 -171.9(12) . . . .
C45 C46 N14 C42 1(2) . . . .
C45 C46 N14 Zn5 -177.5(10) . . . .
C47 C48 C49 C50 -1(2) . . . .
C47 C48 C49 C54 175.0(14) . . . .
C48 C47 N15 C51 -2(2) . . . .
C48 C47 N15 Zn6 175.9(15) . . . 3_545
C48 C47 N15 Zn6A 180.0(13) . . . 3_545
C48 C49 C50 C51 -2.0(19) . . . .
C48 C49 C54 N17 -170.8(13) . . . .
C48 C49 C54 N18 9.5(18) . . . .
C49 C50 C51 N15 2.6(19) . . . .
C49 C54 N17 C53 177.3(11) . . . .
C49 C54 N18 C52 -177.0(10) . . . .
C50 C49 C54 N17 4.7(17) . . . .
C50 C49 C54 N18 -174.9(11) . . . .
C50 C51 N15 C47 -1(2) . . . .
C50 C51 N15 Zn6 -177.7(10) . . . 3_545
C50 C51 N15 Zn6A 177.4(10) . . . 3_545
C52 C39 C40 C41 -176.3(12) . . . .
C53 C44 C45 C46 179.6(11) . . . .
C54 C49 C50 C51 -177.5(11) . . . .
C55 C56 C57 C58 1(2) . . . .
C55 C56 C57 C70 178.8(13) . . . .
C56 C55 N19 C59 6(2) . . . .
C56 C55 N19 Zn5 -167.6(11) . . . .
C56 C57 C58 C59 -0.8(18) . . . .
C56 C57 C70 N22 -1.9(19) . . . .
C56 C57 C70 N24 177.6(12) . . . .
C57 C58 C59 N19 3.7(19) . . . .
C57 C70 N22 C71 178.8(11) . . . .
C57 C70 N24 C72 179.0(10) . . . .
C58 C57 C70 N22 176.2(11) . . . .
C58 C57 C70 N24 -4.3(17) . . . .
C58 C59 N19 C55 -6.5(19) . . . .
C58 C59 N19 Zn5 167.6(9) . . . .
C60 C61 C62 C63 5(3) . . . .
C60 C61 C62 C71 -176(2) . . . .
C61 C60 N20 C64 8(4) . . . .
C61 C60 N20 Zn6 177(2) . . . .
C61 C60 N20 Zn6A -170.6(19) . . . .
C61 C62 C63 C64 2(3) . . . .
C61 C62 C71 N22 -17(2) . . . .
C61 C62 C71 N23 164.0(17) . . . .
C62 C63 C64 N20 -4(3) . . . .
C62 C71 N22 C70 -177.5(11) . . . .
C62 C71 N23 C72 179.2(11) . . . .
C63 C62 C71 N22 161.9(14) . . . .
C63 C62 C71 N23 -17(2) . . . .
C63 C64 N20 C60 -1(3) . . . .
C63 C64 N20 Zn6 -167.2(15) . . . .
C63 C64 N20 Zn6A 177.8(16) . . . .
C65 C66 C67 C68 0.6(18) . . . .
C65 C66 C67 C72 179.0(11) . . . .
C66 C65 N21 C69 -0.9(19) . . . .
C66 C65 N21 Zn1 173.6(12) . . . 3_454
C66 C65 N21 Zn1A 175.9(10) . . . 3_454
C66 C67 C68 C69 -2(2) . . . .
C66 C67 C72 N23 -157.7(11) . . . .
C66 C67 C72 N24 26.7(16) . . . .
C67 C68 C69 N21 2(2) . . . .
C67 C72 N23 C71 -178.3(10) . . . .
C67 C72 N24 C70 178.8(10) . . . .
C68 C67 C72 N23 20.7(17) . . . .
C68 C67 C72 N24 -155.0(12) . . . .
C68 C69 N21 C65 -1(2) . . . .
C68 C69 N21 Zn1 -173.1(14) . . . 3_454
C68 C69 N21 Zn1A -177.6(11) . . . 3_454
C70 C57 C58 C59 -179.0(11) . . . .
C71 C62 C63 C64 -177.4(16) . . . .
C72 C67 C68 C69 179.5(13) . . . .
N1 C1 C2 C3 6(3) . . . .
N2 C6 C7 C8 3(3) . . . .
N3 C11 C12 C13 -2(2) . . . .
N4 C16 N6 C18 4(2) . . . .
N4 C17 N5 C18 -1(2) . . . .
N5 C17 N4 C16 -2(2) . . . .
N5 C18 N6 C16 -7(2) . . . .
N6 C16 N4 C17 0(2) . . . .
N6 C18 N5 C17 5(2) . . . .
N7 C19 C20 C21 -1(3) . . . .
N8 C24 C25 C26 -1.6(19) . . . .
N9 C29 C30 C31 -5(2) . . . .
N10 C34 N12 C36 -6.7(17) . . . .
N10 C35 N11 C36 0.4(17) . . . .
N11 C35 N10 C34 1.0(18) . . . .
N11 C36 N12 C34 8.5(17) . . . .
N12 C34 N10 C35 2.2(17) . . . .
N12 C36 N11 C35 -5.5(16) . . . .
N13 C37 C38 C39 -1(2) . . . .
N14 C42 C43 C44 -1(2) . . . .
N15 C47 C48 C49 3(3) . . . .
N16 C52 N18 C54 -2.3(18) . . . .
N16 C53 N17 C54 1.5(17) . . . .
N17 C53 N16 C52 -0.6(17) . . . .
N17 C54 N18 C52 3.4(18) . . . .
N18 C52 N16 C53 1.1(18) . . . .
N18 C54 N17 C53 -3.1(18) . . . .
N19 C55 C56 C57 -3(2) . . . .
N20 C60 C61 C62 -11(4) . . . .
N21 C65 C66 C67 0.9(19) . . . .
N22 C70 N24 C72 -1.6(18) . . . .
N22 C71 N23 C72 0.4(18) . . . .
N23 C71 N22 C70 1.3(19) . . . .
N23 C72 N24 C70 3.6(17) . . . .
N24 C70 N22 C71 -0.7(19) . . . .
N24 C72 N23 C71 -3.0(17) . . . .
C73 C74 C75 C76 -57(2) . . . .
C73 C74 C82 C81 172(2) . . . .
C73 C74 C82 C83 -62(2) . . . .
C73 O1 C79 C80 175(2) . . . .
C73 O1 C79 O2 1(3) . . . .
C74 C73 C78 C77 -52(2) . . . .
C74 C73 O1 C79 122(2) . . . .
C74 C75 C76 C77 60.6(19) . . . .
C75 C74 C82 C81 -58(2) . . . .
C75 C74 C82 C83 68(2) . . . .
C75 C76 C77 C78 -58(2) . . . .
C75 C76 C77 C84 -176.8(13) . . . .
C76 C77 C78 C73 55(2) . . . .
C78 C73 C74 C75 52(2) . . . .
C78 C73 C74 C82 -177.3(16) . . . .
C78 C73 O1 C79 -112(2) . . . .
O1 C73 C74 C75 176.6(16) . . . .
O1 C73 C74 C82 -53(2) . . . .
O1 C73 C78 C77 179.0(15) . . . .
C82 C74 C75 C76 171.8(15) . . . .
C84 C77 C78 C73 172.4(17) . . . .
C90 C89 C88 C87 -54(3) . . . .
C90 C85 O3 C91 -86(2) . . . .
C89 C90 C85 C86 -61(2) . . . .
C89 C90 C85 O3 -179.9(16) . . . .
C89 C88 C87 C86 53(3) . . . .
C88 C87 C86 C85 -52(2) . . . .
C88 C87 C86 C94 178.9(19) . . . .
C87 C86 C85 C90 56(2) . . . .
C87 C86 C85 O3 174.1(14) . . . .
C87 C86 C94 C93 -76(3) . . . .
C87 C86 C94 C95 54(2) . . . .
C86 C85 O3 C91 151.5(17) . . . .
C85 C90 C89 C88 54(2) . . . .
C85 C90 C89 C96 177.0(18) . . . .
C85 C86 C94 C93 157(3) . . . .
C85 C86 C94 C95 -73(2) . . . .
C85 O3 C91 C92 -175.5(17) . . . .
C85 O3 C91 O4 -1(3) . . . .
C94 C86 C85 C90 -174.1(14) . . . .
C94 C86 C85 O3 -56.5(19) . . . .
C96 C89 C88 C87 -173.7(19) . . . .
