#------------------------------------------------------------------------------
#$Date: 2017-07-15 05:23:29 +0300 (Sat, 15 Jul 2017) $
#$Revision: 198736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/86/7228688.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_7228688
loop_
_publ_author_name
'Ramadhar, Timothy R.'
'Zheng, Shao-Liang'
'Chen, Yu-Sheng'
'Clardy, Jon'
_publ_section_title
;
 The Crystalline Sponge Method: A Solvent-Based Strategy to Facilitate
 Noncovalent Ordered Trapping of Solid and Liquid Organic Compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00885F
_journal_year                    2017
_chemical_formula_moiety         'C72 H48 I12 N24 Zn6, 2.07(C8 H8 O3)'
_chemical_formula_sum            'C88.57 H64.57 I12 N24 O6.21 Zn6'
_chemical_formula_weight         3479.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.7281(10)
_cell_angle_beta                 91.7744(10)
_cell_angle_gamma                110.7963(9)
_cell_formula_units_Z            2
_cell_length_a                   14.9223(8)
_cell_length_b                   18.9078(11)
_cell_length_c                   32.5910(18)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.415
_cell_measurement_theta_min      2.228
_cell_volume                     8324.8(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL XT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_detector_type            'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device
'Huber three-circle goniometer with free kappa'
_diffrn_measurement_device_type
'Huber three-circle goniometer with free kappa'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            175431
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.497
_diffrn_reflns_theta_min         0.691
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0635 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.8962. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             3259
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         29411
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0718
_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)+(0.1312P)²+50.2672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23438
_reflns_number_total             29411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00885f2.cif
_cod_data_source_block           tim70c-vanillin_a
_cod_database_code               7228688
_shelx_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   0.972
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Zn1-I2 \\sim Zn1A-I2A
 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
 Zn4-I7 \\sim Zn4A-I7A
 with sigma of 0.02
 O2-C80 \\sim O5-C88 \\sim O8-C96 \\sim O11-C104
 with sigma of 0.02
 C73-C74 \\sim C81-C82 \\sim C89-C90 \\sim C97-C98
 with sigma of 0.02
 C79-O1 \\sim C99-O10
 with sigma of 0.02
 O7-C89 \\sim O10-C97 \\sim O4-C81
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Zn1A)
Uanis(I1) = Uanis(I1A)
Uanis(I2) = Uanis(I2A)
Uanis(Zn3) = Uanis(Zn3A)
Uanis(I5) = Uanis(I5A)
Uanis(I6) = Uanis(I6A)
Uanis(Zn4) = Uanis(Zn4A)
Uanis(I7) = Uanis(I7A)
Uanis(I8) = Uanis(I8A)
Uanis(Zn5) = Uanis(Zn5A)
Uanis(I9) = Uanis(I9A)
Uanis(I10) = Uanis(I10A)
4. Rigid body (RIGU) restrains
 C80, O1, C73, C74, C75, C79, C76, C78, C77, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, O4, C81, C82, C83, C87, C84, C85, O5, O6, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, O7, C89, C90, C91, C95, C92, C94, C93, O9, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C99, O10, C97, C98, C103, C100, C102, C101, O11, O12, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C82, C83, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
{C90, C91, C92, C93, C94, C95} sigma for 1-2: 0.02, 1-3: 0.04
{C98, C99, C100, C101, C102, C103} sigma for 1-2: 0.02, 1-3: 0.04
as
{C74, C75, C76, C77, C78, C79}
6. Others
 Sof(Zn4A)=Sof(I7A)=Sof(I8A)=1-FVAR(1)
 Sof(Zn4)=Sof(I7)=Sof(I8)=FVAR(1)
 Sof(I1A)=Sof(Zn1A)=Sof(I2A)=1-FVAR(2)
 Sof(Zn1)=Sof(I1)=Sof(I2)=FVAR(2)
 Sof(Zn3A)=Sof(I5A)=Sof(I6A)=1-FVAR(3)
 Sof(Zn3)=Sof(I5)=Sof(I6)=FVAR(3)
 Sof(Zn5A)=Sof(I9A)=Sof(I10A)=1-FVAR(4)
 Sof(Zn5)=Sof(I9)=Sof(I10)=FVAR(4)
 Sof(O1)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(C77)=
 Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(O2)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(O3)=Sof(H3)=FVAR(5)
 Sof(O4)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(C85)=
 Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(O5)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(H88C)=Sof(O6)=Sof(H6A)=FVAR(6)
 Sof(O7)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(C93)=
 Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=Sof(O8)=Sof(C96)=Sof(H96A)=Sof(H96B)=
 Sof(H96C)=Sof(O9)=Sof(H9A)=FVAR(7)
 Sof(O10)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(C99)=Sof(H99)=Sof(C100)=Sof(C101)=
 Sof(C102)=Sof(H102)=Sof(C103)=Sof(H103)=Sof(O11)=Sof(C104)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(O12)=Sof(H12A)=FVAR(8)
7.a Me refined with riding coordinates:
 C88(H88A,H88B,H88C), C96(H96A,H96B,H96C)
7.b 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), C1BA(H1BA), C66(H66),
 C68(H68), C69(H69), C73(H73), C75(H75), C78(H78), C79(H79), C81(H81), C83(H83),
  C86(H86), C87(H87), C89(H89), C91(H91), C94(H94), C95(H95), C97(H97),
 C99(H99), C102(H102), C103(H103)
7.c Tetrahedral OH refined with riding coordinates:
 O3(H3), O12(H12A)
7.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C104(H10A,H10B,H10C)
7.e Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O9(H9A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.2042(3) 0.1644(3) 0.09873(15) 0.0509(6) Uani 0.905(14) 1 d D . P A 1
I1 I 1.17746(19) 0.05231(15) 0.13428(9) 0.0658(5) Uani 0.905(14) 1 d . . P A 1
I2 I 1.34979(7) 0.2297(3) 0.06289(4) 0.0676(6) Uani 0.905(14) 1 d D . P A 1
I1A I 1.1893(19) 0.0622(15) 0.1263(8) 0.0658(5) Uani 0.095(14) 1 d . . P A 2
Zn1A Zn 1.206(3) 0.173(3) 0.0936(17) 0.0509(6) Uani 0.095(14) 1 d D . P A 2
I2A I 1.3478(9) 0.2565(18) 0.0622(5) 0.0676(6) Uani 0.095(14) 1 d D . P A 2
Zn2 Zn 1.46922(7) 0.77146(6) 0.43816(4) 0.0599(3) Uani 1 1 d . . . . .
I3 I 1.42929(7) 0.73074(5) 0.50707(3) 0.0865(3) Uani 1 1 d . . . . .
I4 I 1.63354(5) 0.79522(6) 0.41087(3) 0.0972(4) Uani 1 1 d . . . . .
Zn3 Zn 0.53809(14) 0.36075(12) 0.26625(6) 0.0554(4) Uani 0.885(4) 1 d . . P B 1
I5 I 0.46655(6) 0.26251(10) 0.19469(4) 0.0734(3) Uani 0.885(4) 1 d . . P B 1
I6 I 0.49827(9) 0.48392(8) 0.28793(5) 0.0706(4) Uani 0.885(4) 1 d . . P B 1
Zn3A Zn 0.5463(14) 0.3808(12) 0.2775(6) 0.0554(4) Uani 0.115(4) 1 d . . P B 2
I5A I 0.4644(6) 0.2952(8) 0.2050(3) 0.0734(3) Uani 0.115(4) 1 d . . P B 2
I6A I 0.5268(7) 0.5109(6) 0.3081(4) 0.0706(4) Uani 0.115(4) 1 d . . P B 2
Zn4 Zn 0.00208(10) 0.24411(11) 0.57506(4) 0.0617(4) Uani 0.8334(18) 1 d D . P C
1
I7 I -0.14024(9) 0.12516(12) 0.58086(5) 0.1425(9) Uani 0.8334(18) 1 d D . P C 1
I8 I -0.01038(13) 0.36782(12) 0.55973(4) 0.1209(6) Uani 0.8334(18) 1 d . . P C
1
Zn4A Zn -0.0144(5) 0.2019(6) 0.5783(2) 0.0617(4) Uani 0.1666(18) 1 d D . P C 2
I7A I -0.1083(5) 0.0801(6) 0.6000(2) 0.1425(9) Uani 0.1666(18) 1 d D . P C 2
I8A I -0.0815(7) 0.2902(6) 0.5466(2) 0.1209(6) Uani 0.1666(18) 1 d . . P C 2
Zn5 Zn 0.80906(13) 0.32076(13) 0.77618(7) 0.0520(4) Uani 0.890(7) 1 d . . P D 1
I9 I 0.78992(13) 0.22750(13) 0.70394(6) 0.0703(4) Uani 0.890(7) 1 d . . P D 1
I10 I 0.95836(7) 0.44689(11) 0.80124(8) 0.0661(4) Uani 0.890(7) 1 d . . P D 1
Zn5A Zn 0.8165(13) 0.3411(11) 0.7877(6) 0.0520(4) Uani 0.110(7) 1 d . . P D 2
I9A I 0.8131(10) 0.2518(9) 0.7161(4) 0.0703(4) Uani 0.110(7) 1 d . . P D 2
I10A I 0.9559(7) 0.4686(8) 0.8175(5) 0.0661(4) Uani 0.110(7) 1 d . . P D 2
Zn6 Zn 0.28195(7) 0.75134(6) 0.93733(4) 0.0576(3) Uani 1 1 d . . . . .
I11 I 0.26432(8) 0.71480(5) 1.00810(3) 0.0929(3) Uani 1 1 d . . . . .
I12 I 0.15775(6) 0.78594(6) 0.89841(3) 0.0969(3) Uani 1 1 d . . . . .
N1 N 1.1784(5) 0.2499(4) 0.1438(2) 0.0491(16) Uani 1 1 d . . . . .
N2 N 0.6868(5) 0.3897(5) 0.2717(3) 0.0587(19) Uani 1 1 d . . . . .
N3 N 1.3666(5) 0.6907(4) 0.3895(2) 0.0539(18) Uani 1 1 d . . . . .
N4 N 1.0121(5) 0.3858(4) 0.2451(2) 0.0465(15) Uani 1 1 d . . . . .
N5 N 1.0537(5) 0.4979(4) 0.3034(2) 0.0466(15) Uani 1 1 d . . . . .
N6 N 1.1775(5) 0.4651(4) 0.2681(2) 0.0478(16) Uani 1 1 d . . . . .
N7 N 0.4953(5) 0.3031(5) 0.3137(3) 0.0592(19) Uani 1 1 d . . . . .
N8 N 0.0892(6) 0.2075(6) 0.5335(2) 0.066(2) Uani 1 1 d D . . . .
N9 N 0.4402(6) -0.1302(5) 0.4389(3) 0.062(2) Uani 1 1 d . . . . .
N10 N 0.3184(5) 0.1882(5) 0.4263(2) 0.0534(18) Uani 1 1 d . . . . .
N11 N 0.3077(5) 0.0844(4) 0.4590(2) 0.0502(17) Uani 1 1 d . . . . .
N12 N 0.4055(6) 0.1052(5) 0.4025(2) 0.0564(18) Uani 1 1 d . . . . .
N13 N 0.0888(5) 0.2786(5) 0.6329(2) 0.0546(18) Uani 1 1 d D . . . .
N14 N 0.3015(5) 0.6598(4) 0.8950(2) 0.0542(18) Uani 1 1 d . . . . .
N15 N 0.6849(5) 0.3479(4) 0.7804(2) 0.0526(17) Uani 1 1 d . . . . .
N16 N 0.2664(4) 0.4310(4) 0.7762(2) 0.0467(16) Uani 1 1 d . . . . .
N17 N 0.4192(5) 0.4547(4) 0.8133(2) 0.0496(16) Uani 1 1 d . . . . .
N18 N 0.3567(5) 0.3525(4) 0.7499(2) 0.0492(16) Uani 1 1 d . . . . .
N19 N 0.4136(5) 0.8412(4) 0.9414(2) 0.0556(18) Uani 1 1 d . . . . .
N20 N 0.7979(5) 1.2603(5) 0.8234(3) 0.0604(19) Uani 1 1 d . . . . .
N21 N 1.0838(5) 1.1366(5) 1.0541(2) 0.0534(18) Uani 1 1 d . . . . .
N22 N 0.6837(5) 1.0697(4) 0.9145(2) 0.0511(17) Uani 1 1 d . . . . .
N23 N 0.8496(5) 1.1418(4) 0.9421(2) 0.0477(16) Uani 1 1 d . . . . .
N24 N 0.7536(5) 1.0414(4) 0.9733(2) 0.0479(16) Uani 1 1 d . . . . .
C1 C 1.0883(6) 0.2354(6) 0.1534(3) 0.063(3) Uani 1 1 d . . . . .
H1 H 1.0391 0.1887 0.1374 0.076 Uiso 1 1 calc R . . . .
C2 C 1.0619(6) 0.2827(6) 0.1844(3) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.9963 0.2697 0.1895 0.070 Uiso 1 1 calc R . . . .
C3 C 1.1342(6) 0.3513(5) 0.2086(3) 0.0446(17) Uani 1 1 d . . . . .
C4 C 1.2287(6) 0.3677(5) 0.1995(3) 0.0492(19) Uani 1 1 d . . . . .
H4 H 1.2793 0.4135 0.2153 0.059 Uiso 1 1 calc R . . . .
C5 C 1.2482(6) 0.3159(5) 0.1668(3) 0.050(2) Uani 1 1 d . . . . .
H5 H 1.3128 0.3275 0.1605 0.060 Uiso 1 1 calc R . . . .
C6 C 0.7493(7) 0.4492(6) 0.3014(3) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.7255 0.4815 0.3210 0.078 Uiso 1 1 calc R . . . .
C7 C 0.8492(6) 0.4653(6) 0.3045(3) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.8922 0.5067 0.3265 0.072 Uiso 1 1 calc R . . . .
C8 C 0.8835(6) 0.4199(5) 0.2751(3) 0.0488(19) Uani 1 1 d . . . . .
C9 C 0.8193(7) 0.3596(7) 0.2447(4) 0.086(4) Uani 1 1 d . . . . .
H9 H 0.8408 0.3259 0.2249 0.103 Uiso 1 1 calc R . . . .
C10 C 0.7208(7) 0.3483(8) 0.2431(4) 0.086(4) Uani 1 1 d . . . . .
H10 H 0.6770 0.3092 0.2205 0.103 Uiso 1 1 calc R . . . .
C11 C 1.3882(7) 0.6478(6) 0.3560(4) 0.070(3) Uani 1 1 d . . . . .
H11 H 1.4544 0.6585 0.3526 0.084 Uiso 1 1 calc R . . . .
C12 C 1.3188(7) 0.5881(6) 0.3257(4) 0.071(3) Uani 1 1 d . . . . .
H12 H 1.3373 0.5580 0.3026 0.085 Uiso 1 1 calc R . . . .
C13 C 1.2237(6) 0.5738(5) 0.3300(3) 0.0496(19) Uani 1 1 d . . . . .
C14 C 1.2001(7) 0.6205(6) 0.3634(3) 0.061(2) Uani 1 1 d . . . . .
H14 H 1.1345 0.6132 0.3662 0.074 Uiso 1 1 calc R . . . .
C15 C 1.2721(6) 0.6776(6) 0.3925(3) 0.062(3) Uani 1 1 d . . . . .
H15 H 1.2551 0.7089 0.4156 0.074 Uiso 1 1 calc R . . . .
C16 C 1.1071(5) 0.4038(5) 0.2428(3) 0.0439(17) Uani 1 1 d . . . . .
C17 C 0.9904(6) 0.4361(5) 0.2749(3) 0.0476(19) Uani 1 1 d . . . . .
C18 C 1.1471(6) 0.5094(5) 0.2988(3) 0.0470(18) Uani 1 1 d . . . . .
C19 C 0.4355(9) 0.3206(7) 0.3406(4) 0.073(3) Uani 1 1 d . . . . .
H19 H 0.4199 0.3649 0.3401 0.088 Uiso 1 1 calc R . . . .
C20 C 0.3965(9) 0.2776(7) 0.3684(4) 0.077(3) Uani 1 1 d . . . . .
H20 H 0.3528 0.2913 0.3861 0.093 Uiso 1 1 calc R . . . .
C21 C 0.4202(7) 0.2134(6) 0.3712(3) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.4844(7) 0.1960(7) 0.3433(3) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.5033 0.1532 0.3436 0.074 Uiso 1 1 calc R . . . .
C23 C 0.5191(8) 0.2419(7) 0.3157(3) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.5623 0.2297 0.2971 0.080 Uiso 1 1 calc R . . . .
C24 C 0.0899(7) 0.1333(7) 0.5259(3) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.0468 0.0963 0.5388 0.086 Uiso 1 1 calc R . . . .
C25 C 0.1529(8) 0.1109(7) 0.4997(3) 0.072(3) Uani 1 1 d . . . . .
H25 H 0.1533 0.0596 0.4950 0.087 Uiso 1 1 calc R . . . .
C26 C 0.2135(6) 0.1642(6) 0.4813(3) 0.055(2) Uani 1 1 d . . . . .
C27 C 0.2102(8) 0.2397(7) 0.4881(4) 0.070(3) Uani 1 1 d . . . . .
H27 H 0.2498 0.2768 0.4744 0.084 Uiso 1 1 calc R . . . .
C28 C 0.1488(9) 0.2579(8) 0.5150(4) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.1489 0.3094 0.5206 0.095 Uiso 1 1 calc R . . . .
C29 C 0.4552(11) -0.0985(7) 0.4052(4) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.4795 -0.1233 0.3820 0.101 Uiso 1 1 calc R . . . .
C30 C 0.4382(10) -0.0337(7) 0.4020(4) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.4543 -0.0119 0.3783 0.096 Uiso 1 1 calc R . . . .
C31 C 0.3955(6) 0.0002(5) 0.4351(3) 0.055(2) Uani 1 1 d . . . . .
C32 C 0.3796(7) -0.0310(6) 0.4706(3) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.3540 -0.0078 0.4939 0.072 Uiso 1 1 calc R . . . .
C33 C 0.4018(7) -0.0968(6) 0.4715(3) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.3898 -0.1185 0.4954 0.073 Uiso 1 1 calc R . . . .
C34 C 0.3796(6) 0.1667(5) 0.4014(3) 0.053(2) Uani 1 1 d . . . . .
C35 C 0.2839(6) 0.1441(5) 0.4534(3) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.3683(6) 0.0674(5) 0.4321(3) 0.052(2) Uani 1 1 d . . . . .
C37 C 0.0612(6) 0.3115(6) 0.6680(3) 0.055(2) Uani 1 1 d . . . . .
H37 H -0.0015 0.3135 0.6667 0.067 Uiso 1 1 calc R . . . .
C38 C 0.1188(6) 0.3425(6) 0.7059(3) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.0972 0.3671 0.7301 0.068 Uiso 1 1 calc R . . . .
C39 C 0.2107(6) 0.3376(5) 0.7085(3) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.2378(7) 0.3025(7) 0.6711(3) 0.072(3) Uani 1 1 d . . . . .
H40 H 0.2996 0.2986 0.6710 0.087 Uiso 1 1 calc R . . . .
C41 C 0.1755(7) 0.2740(8) 0.6349(3) 0.079(4) Uani 1 1 d . . . . .
H41 H 0.1948 0.2496 0.6099 0.095 Uiso 1 1 calc R . . . .
C42 C 0.3841(6) 0.6485(6) 0.8968(3) 0.066(3) Uani 1 1 d . . . . .
H42 H 0.4355 0.6845 0.9175 0.080 Uiso 1 1 calc R . . . .
C43 C 0.3993(6) 0.5873(6) 0.8701(3) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.4600 0.5819 0.8725 0.078 Uiso 1 1 calc R . . . .
C44 C 0.3253(6) 0.5339(5) 0.8399(3) 0.0494(19) Uani 1 1 d . . . . .
C45 C 0.2394(7) 0.5447(6) 0.8388(4) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.1863 0.5084 0.8190 0.088 Uiso 1 1 calc R . . . .
C46 C 0.2290(7) 0.6076(7) 0.8661(4) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.1688 0.6142 0.8643 0.093 Uiso 1 1 calc R . . . .
C47 C 0.6049(8) 0.3010(8) 0.7548(4) 0.086(4) Uani 1 1 d . . . . .
H47 H 0.6069 0.2565 0.7351 0.104 Uiso 1 1 calc R . . . .
C48 C 0.5184(8) 0.3136(7) 0.7553(4) 0.086(4) Uani 1 1 d . . . . .
H48 H 0.4631 0.2785 0.7363 0.103 Uiso 1 1 calc R . . . .
C49 C 0.5142(6) 0.3779(5) 0.7839(3) 0.053(2) Uani 1 1 d . . . . .
C50 C 0.5958(6) 0.4258(6) 0.8105(3) 0.064(3) Uani 1 1 d . . . . .
H50 H 0.5953 0.4704 0.8307 0.077 Uiso 1 1 calc R . . . .
C51 C 0.6794(7) 0.4097(6) 0.8082(3) 0.063(2) Uani 1 1 d . . . . .
H51 H 0.7353 0.4440 0.8271 0.076 Uiso 1 1 calc R . . . .
C52 C 0.2808(5) 0.3744(5) 0.7474(3) 0.0481(19) Uani 1 1 d . . . . .
C53 C 0.3384(6) 0.4692(5) 0.8084(3) 0.0467(18) Uani 1 1 d . . . . .
C54 C 0.4237(6) 0.3951(5) 0.7832(3) 0.0492(19) Uani 1 1 d . . . . .
C55 C 0.4404(9) 0.8654(8) 0.9062(4) 0.088(4) Uani 1 1 d . . . . .
H55 H 0.3988 0.8389 0.8805 0.105 Uiso 1 1 calc R . . . .
C56 C 0.5239(8) 0.9258(7) 0.9055(3) 0.080(3) Uani 1 1 d . . . . .
H56 H 0.5394 0.9411 0.8800 0.097 Uiso 1 1 calc R . . . .
C57 C 0.5867(6) 0.9649(5) 0.9435(3) 0.0495(19) Uani 1 1 d . . . . .
C58 C 0.5628(6) 0.9372(6) 0.9793(3) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.6052 0.9601 1.0050 0.068 Uiso 1 1 calc R . . . .
C59 C 0.4755(6) 0.8752(5) 0.9769(3) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.4595 0.8565 1.0015 0.064 Uiso 1 1 calc R . . . .
C60 C 0.8633(7) 1.2861(6) 0.8582(3) 0.057(2) Uani 1 1 d . . . . .
H60 H 0.9155 1.3348 0.8624 0.068 Uiso 1 1 calc R . . . .
C61 C 0.8554(7) 1.2430(6) 0.8877(3) 0.061(2) Uani 1 1 d . . . . .
H61 H 0.9030 1.2624 0.9116 0.073 Uiso 1 1 calc R . . . .
C62 C 0.7819(6) 1.1735(5) 0.8837(3) 0.053(2) Uani 1 1 d . . . . .
C63 C 0.7145(8) 1.1470(7) 0.8479(4) 0.079(3) Uani 1 1 d . . . . .
H63 H 0.6604 1.0996 0.8441 0.095 Uiso 1 1 calc R . . . .
C64 C 0.7266(8) 1.1899(7) 0.8183(4) 0.083(4) Uani 1 1 d . . . . .
H64 H 0.6829 1.1691 0.7929 0.100 Uiso 1 1 calc R . . . .
C1BA C 1.0019(6) 1.0740(5) 1.0514(3) 0.055(2) Uani 1 1 d . . . . .
H1BA H 1.0001 1.0388 1.0684 0.066 Uiso 1 1 calc R . . . .
C66 C 0.9203(7) 1.0597(5) 1.0243(3) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.8635 1.0152 1.0230 0.067 Uiso 1 1 calc R . . . .
C67 C 0.9219(6) 1.1105(5) 0.9994(2) 0.0477(19) Uani 1 1 d . . . . .
C68 C 1.0067(8) 1.1745(8) 1.0017(4) 0.080(3) Uani 1 1 d . . . . .
H68 H 1.0112 1.2107 0.9850 0.095 Uiso 1 1 calc R . . . .
C69 C 1.0858(8) 1.1832(8) 1.0299(4) 0.080(3) Uani 1 1 d . . . . .
H69 H 1.1444 1.2261 1.0314 0.096 Uiso 1 1 calc R . . . .
C70 C 0.6794(6) 1.0290(5) 0.9438(3) 0.0490(19) Uani 1 1 d . . . . .
C71 C 0.7716(6) 1.1254(5) 0.9150(3) 0.0484(19) Uani 1 1 d . . . . .
C72 C 0.8358(6) 1.0970(5) 0.9697(3) 0.0479(19) Uani 1 1 d . . . . .
O1 O 0.4233(17) -0.0011(14) 0.2180(8) 0.216(10) Uani 0.824(12) 1 d D U P E 1
C73 C 0.390(2) 0.050(2) 0.2173(10) 0.184(9) Uani 0.824(12) 1 d D U P E 1
H73 H 0.4023 0.0816 0.1977 0.221 Uiso 0.824(12) 1 calc R . P E 1
C74 C 0.3240(16) 0.0533(13) 0.2546(8) 0.151(6) Uani 0.824(12) 1 d D U P E 1
C75 C 0.2885(16) 0.1126(13) 0.2558(7) 0.140(6) Uani 0.824(12) 1 d D U P E 1
H75 H 0.3041 0.1454 0.2367 0.168 Uiso 0.824(12) 1 calc R . P E 1
C76 C 0.2251(16) 0.1209(13) 0.2887(7) 0.135(5) Uani 0.824(12) 1 d D U P E 1
C77 C 0.2050(17) 0.0769(14) 0.3133(8) 0.146(6) Uani 0.824(12) 1 d D U P E 1
C78 C 0.2404(15) 0.0184(13) 0.3118(7) 0.150(6) Uani 0.824(12) 1 d D U P E 1
H78 H 0.2221 -0.0144 0.3308 0.180 Uiso 0.824(12) 1 calc R . P E 1
C79 C 0.3066(16) 0.0069(12) 0.2809(8) 0.157(7) Uani 0.824(12) 1 d D U P E 1
H79 H 0.3350 -0.0311 0.2799 0.188 Uiso 0.824(12) 1 calc R . P E 1
O2 O 0.1872(11) 0.1815(9) 0.2923(5) 0.127(5) Uani 0.824(12) 1 d D U P E 1
C80 C 0.2185(15) 0.2280(14) 0.2631(7) 0.127(7) Uani 0.824(12) 1 d D U P E 1
H80A H 0.2378 0.1985 0.2387 0.191 Uiso 0.824(12) 1 calc GR . P E 1
H80B H 0.2737 0.2755 0.2769 0.191 Uiso 0.824(12) 1 calc GR . P E 1
H80C H 0.1657 0.2422 0.2536 0.191 Uiso 0.824(12) 1 calc GR . P E 1
O3 O 0.1514(15) 0.0832(13) 0.3453(7) 0.182(7) Uani 0.824(12) 1 d . U P E 1
H3 H 0.1762 0.1281 0.3615 0.273 Uiso 0.824(12) 1 calc R . P E 1
O4 O 0.301(4) 0.462(4) 0.6062(13) 0.20(2) Uani 0.352(11) 1 d D U P F 1
C81 C 0.370(3) 0.448(2) 0.5881(9) 0.101(10) Uani 0.352(11) 1 d D U P F 1
H81 H 0.4227 0.4428 0.6023 0.122 Uiso 0.352(11) 1 calc R . P F 1
C82 C 0.357(3) 0.443(2) 0.5391(9) 0.094(8) Uani 0.352(11) 1 d D U P F 1
C83 C 0.298(3) 0.475(2) 0.5244(10) 0.095(9) Uani 0.352(11) 1 d D U P F 1
H83 H 0.2692 0.5051 0.5426 0.114 Uiso 0.352(11) 1 calc R . P F 1
C84 C 0.283(3) 0.459(2) 0.4778(10) 0.101(9) Uani 0.352(11) 1 d D U P F 1
C85 C 0.329(4) 0.426(3) 0.4543(10) 0.123(12) Uani 0.352(11) 1 d D U P F 1
C86 C 0.402(3) 0.409(2) 0.4712(10) 0.103(9) Uani 0.352(11) 1 d D U P F 1
H86 H 0.4424 0.3907 0.4532 0.124 Uiso 0.352(11) 1 calc R . P F 1
C87 C 0.419(2) 0.4188(19) 0.5172(10) 0.090(8) Uani 0.352(11) 1 d D U P F 1
H87 H 0.4694 0.4088 0.5301 0.108 Uiso 0.352(11) 1 calc R . P F 1
O5 O 0.225(3) 0.490(2) 0.4575(11) 0.135(11) Uani 0.352(11) 1 d D U P F 1
C88 C 0.177(5) 0.522(4) 0.4886(17) 0.16(2) Uani 0.352(11) 1 d D U P F 1
H88A H 0.1363 0.5441 0.4754 0.236 Uiso 0.352(11) 1 calc R . P F 1
H88B H 0.1356 0.4806 0.5009 0.236 Uiso 0.352(11) 1 calc R . P F 1
H88C H 0.2239 0.5630 0.5109 0.236 Uiso 0.352(11) 1 calc R . P F 1
O6 O 0.338(3) 0.432(2) 0.4151(11) 0.125(10) Uani 0.352(11) 1 d . U P F 1
H6A H 0.3238 0.4698 0.4118 0.188 Uiso 0.352(11) 1 calc GR . P F 1
O7 O 0.911(2) 0.067(3) 0.1540(12) 0.158(13) Uani 0.407(11) 1 d D U P G 1
C89 C 0.937(3) 0.092(3) 0.1941(13) 0.130(12) Uani 0.407(11) 1 d D U P G 1
H89 H 0.9900 0.0806 0.2031 0.156 Uiso 0.407(11) 1 calc R . P G 1
C90 C 0.899(2) 0.139(2) 0.2323(10) 0.111(9) Uani 0.407(11) 1 d D U P G 1
C91 C 0.810(2) 0.138(2) 0.2187(10) 0.111(9) Uani 0.407(11) 1 d D U P G 1
H91 H 0.7831 0.1179 0.1898 0.133 Uiso 0.407(11) 1 calc R . P G 1
C92 C 0.760(2) 0.169(3) 0.2514(11) 0.122(10) Uani 0.407(11) 1 d D U P G 1
C93 C 0.797(3) 0.202(3) 0.2892(11) 0.136(13) Uani 0.407(11) 1 d D U P G 1
C94 C 0.883(3) 0.200(2) 0.3027(10) 0.118(10) Uani 0.407(11) 1 d D U P G 1
H94 H 0.9095 0.2220 0.3316 0.142 Uiso 0.407(11) 1 calc R . P G 1
C95 C 0.936(2) 0.164(2) 0.2728(11) 0.117(10) Uani 0.407(11) 1 d D U P G 1
H95 H 0.9937 0.1595 0.2822 0.140 Uiso 0.407(11) 1 calc R . P G 1
O8 O 0.668(3) 0.167(3) 0.2391(12) 0.167(14) Uani 0.407(11) 1 d D U P G 1
C96 C 0.612(6) 0.139(6) 0.1989(17) 0.27(5) Uani 0.407(11) 1 d D U P G 1
H96A H 0.5505 0.1472 0.2017 0.412 Uiso 0.407(11) 1 calc R . P G 1
H96B H 0.6470 0.1681 0.1791 0.412 Uiso 0.407(11) 1 calc R . P G 1
H96C H 0.5989 0.0836 0.1882 0.412 Uiso 0.407(11) 1 calc R . P G 1
O9 O 0.749(3) 0.229(3) 0.3166(11) 0.155(13) Uani 0.407(11) 1 d . U P G 1
H9A H 0.6961 0.1929 0.3169 0.233 Uiso 0.407(11) 1 calc GR . P G 1
O10 O 0.118(2) 0.2162(18) 0.3788(10) 0.156(11) Uani 0.488(11) 1 d D U P H 1
C97 C 0.073(2) 0.240(2) 0.4078(11) 0.127(9) Uani 0.488(11) 1 d D U P H 1
H97 H 0.0928 0.2933 0.4218 0.153 Uiso 0.488(11) 1 calc R . P H 1
C98 C -0.0174(19) 0.1755(17) 0.4197(8) 0.113(7) Uani 0.488(11) 1 d D U P H 1
C99 C -0.028(2) 0.0993(18) 0.4024(12) 0.140(12) Uani 0.488(11) 1 d D U P H 1
H99 H 0.0175 0.0854 0.3864 0.168 Uiso 0.488(11) 1 calc R . P H 1
C100 C -0.118(2) 0.0408(17) 0.4108(8) 0.120(9) Uani 0.488(11) 1 d D U P H 1
C101 C -0.166(3) 0.0558(19) 0.4399(12) 0.152(12) Uani 0.488(11) 1 d D U P H 1
C102 C -0.153(3) 0.1324(19) 0.4575(12) 0.157(13) Uani 0.488(11) 1 d D U P H 1
H102 H -0.1938 0.1446 0.4773 0.188 Uiso 0.488(11) 1 calc R . P H 1
C103 C -0.075(2) 0.1956(18) 0.4457(10) 0.132(9) Uani 0.488(11) 1 d D U P H 1
H103 H -0.0667 0.2488 0.4565 0.159 Uiso 0.488(11) 1 calc R . P H 1
O11 O -0.147(3) -0.041(2) 0.3916(11) 0.187(14) Uani 0.488(11) 1 d D U P H 1
C104 C -0.094(4) -0.063(3) 0.3598(13) 0.169(18) Uani 0.488(11) 1 d D U P H 1
H10A H -0.1377 -0.1061 0.3371 0.253 Uiso 0.488(11) 1 calc GR . P H 1
H10B H -0.0468 -0.0809 0.3719 0.253 Uiso 0.488(11) 1 calc GR . P H 1
H10C H -0.0594 -0.0188 0.3481 0.253 Uiso 0.488(11) 1 calc GR . P H 1
O12 O -0.252(2) 0.0054(18) 0.4460(9) 0.175(13) Uani 0.488(11) 1 d . U P H 1
H12A H -0.2427 -0.0206 0.4624 0.262 Uiso 0.488(11) 1 calc R . P H 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'
I I -1.9020 0.6870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 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 0.2610 0.5370 '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
I2 Zn1 I1 127.73(19) . .
N1 Zn1 I1 104.5(3) . .
N1 Zn1 I2 109.0(3) . .
N1 Zn1 N21 97.6(3) . 1_544
N21 Zn1 I1 109.3(3) 1_544 .
N21 Zn1 I2 104.7(3) 1_544 .
I1A Zn1A I2A 130(2) . .
N1 Zn1A I1A 100.3(16) . .
N1 Zn1A I2A 106(2) . .
N21 Zn1A I1A 104.7(18) 1_544 .
N21 Zn1A I2A 110.4(18) 1_544 .
N21 Zn1A N1 101(2) 1_544 .
I3 Zn2 I4 123.50(6) . .
N3 Zn2 I3 108.1(2) . .
N3 Zn2 I4 106.7(2) . .
N9 Zn2 I3 109.4(2) 1_665 .
N9 Zn2 I4 106.0(2) 1_665 .
N9 Zn2 N3 100.8(3) 1_665 .
I5 Zn3 I6 121.04(9) . .
N2 Zn3 I5 107.6(2) . .
N2 Zn3 I6 110.4(2) . .
N7 Zn3 I5 108.2(3) . .
N7 Zn3 I6 104.7(2) . .
N7 Zn3 N2 103.4(3) . .
I5A Zn3A I6A 121.8(9) . .
N2 Zn3A I5A 100.4(7) . .
N2 Zn3A I6A 114.6(9) . .
N7 Zn3A I5A 100.1(8) . .
N7 Zn3A I6A 112.4(8) . .
N7 Zn3A N2 105.4(10) . .
I7 Zn4 I8 124.94(9) . .
N8 Zn4 I7 108.6(3) . .
N8 Zn4 I8 108.3(3) . .
N8 Zn4 N13 101.2(3) . .
N13 Zn4 I7 104.3(2) . .
N13 Zn4 I8 106.9(2) . .
I7A Zn4A I8A 127.6(5) . .
N8 Zn4A I7A 123.6(5) . .
N8 Zn4A I8A 91.9(4) . .
N8 Zn4A N13 96.3(4) . .
N13 Zn4A I7A 106.4(4) . .
N13 Zn4A I8A 106.2(5) . .
I9 Zn5 I10 121.37(8) . .
N15 Zn5 I9 107.7(2) . .
N15 Zn5 I10 109.1(2) . .
N20 Zn5 I9 109.5(3) 1_545 .
N20 Zn5 I10 106.3(2) 1_545 .
N20 Zn5 N15 101.0(3) 1_545 .
I10A Zn5A I9A 122.0(8) . .
N15 Zn5A I9A 100.1(7) . .
N15 Zn5A I10A 116.2(8) . .
N15 Zn5A N20 104.1(9) . 1_545
N20 Zn5A I9A 97.5(8) 1_545 .
N20 Zn5A I10A 114.0(8) 1_545 .
I11 Zn6 I12 124.47(5) . .
N14 Zn6 I11 106.6(2) . .
N14 Zn6 I12 106.2(2) . .
N19 Zn6 I11 109.1(2) . .
N19 Zn6 I12 106.4(2) . .
N19 Zn6 N14 101.7(3) . .
C1 N1 Zn1 118.0(6) . .
C1 N1 Zn1A 119.8(12) . .
C1 N1 C5 117.4(7) . .
C5 N1 Zn1 124.2(5) . .
C5 N1 Zn1A 122.7(11) . .
C6 N2 Zn3 124.0(6) . .
C6 N2 Zn3A 111.8(7) . .
C10 N2 Zn3 117.3(7) . .
C10 N2 Zn3A 129.6(8) . .
C10 N2 C6 118.6(8) . .
C11 N3 Zn2 123.4(6) . .
C11 N3 C15 117.5(8) . .
C15 N3 Zn2 119.0(6) . .
C17 N4 C16 114.7(7) . .
C17 N5 C18 114.0(7) . .
C16 N6 C18 114.9(7) . .
C19 N7 Zn3 121.4(7) . .
C19 N7 Zn3A 113.7(9) . .
C23 N7 Zn3 120.4(6) . .
C23 N7 Zn3A 128.2(8) . .
C23 N7 C19 117.9(9) . .
C24 N8 Zn4 122.1(7) . .
C24 N8 Zn4A 101.0(7) . .
C28 N8 Zn4 119.3(8) . .
C28 N8 Zn4A 140.4(8) . .
C28 N8 C24 118.5(9) . .
C29 N9 Zn2 119.6(6) . 1_445
C29 N9 C33 117.8(9) . .
C33 N9 Zn2 122.5(8) . 1_445
C35 N10 C34 114.9(8) . .
C35 N11 C36 113.8(8) . .
C36 N12 C34 114.7(7) . .
C37 N13 Zn4 120.2(6) . .
C37 N13 Zn4A 122.0(6) . .
C37 N13 C41 118.6(8) . .
C41 N13 Zn4 121.0(6) . .
C41 N13 Zn4A 116.7(6) . .
C42 N14 Zn6 121.5(6) . .
C42 N14 C46 117.6(8) . .
C46 N14 Zn6 120.9(6) . .
C47 N15 Zn5 119.1(6) . .
C47 N15 Zn5A 131.5(9) . .
C47 N15 C51 116.7(8) . .
C51 N15 Zn5 124.1(6) . .
C51 N15 Zn5A 111.7(8) . .
C52 N16 C53 114.5(7) . .
C53 N17 C54 114.2(7) . .
C52 N18 C54 114.7(7) . .
C55 N19 Zn6 118.6(6) . .
C59 N19 Zn6 123.6(7) . .
C59 N19 C55 117.8(8) . .
C60 N20 Zn5 122.9(7) . 1_565
C60 N20 Zn5A 113.5(8) . 1_565
C64 N20 Zn5 119.6(7) . 1_565
C64 N20 Zn5A 128.9(9) . 1_565
C64 N20 C60 117.4(9) . .
C1BA N21 Zn1 122.1(7) . 1_566
C1BA N21 Zn1A 128.7(12) . 1_566
C69 N21 Zn1 119.5(7) . 1_566
C69 N21 Zn1A 112.9(13) . 1_566
C69 N21 C1BA 118.3(8) . .
C70 N22 C71 114.4(7) . .
C72 N23 C71 114.4(7) . .
C72 N24 C70 113.6(8) . .
N1 C1 H1 117.7 . .
N1 C1 C2 124.7(8) . .
C2 C1 H1 117.7 . .
C1 C2 H2 120.9 . .
C1 C2 C3 118.2(8) . .
C3 C2 H2 120.9 . .
C2 C3 C16 119.1(7) . .
C4 C3 C2 118.4(7) . .
C4 C3 C16 122.5(7) . .
C3 C4 H4 120.5 . .
C3 C4 C5 119.1(8) . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.3(7) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
N2 C6 H6 119.0 . .
N2 C6 C7 122.0(8) . .
C7 C6 H6 119.0 . .
C6 C7 H7 120.7 . .
C8 C7 C6 118.6(8) . .
C8 C7 H7 120.7 . .
C7 C8 C17 121.8(8) . .
C9 C8 C7 119.0(8) . .
C9 C8 C17 119.1(7) . .
C8 C9 H9 120.6 . .
C8 C9 C10 118.9(9) . .
C10 C9 H9 120.6 . .
N2 C10 C9 122.6(10) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
N3 C11 H11 118.3 . .
N3 C11 C12 123.3(9) . .
C12 C11 H11 118.3 . .
C11 C12 H12 120.7 . .
C13 C12 C11 118.5(8) . .
C13 C12 H12 120.7 . .
C12 C13 C14 118.8(8) . .
C12 C13 C18 120.3(8) . .
C14 C13 C18 120.9(8) . .
C13 C14 H14 120.2 . .
C15 C14 C13 119.6(8) . .
C15 C14 H14 120.2 . .
N3 C15 C14 122.1(8) . .
N3 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
N4 C16 C3 116.3(7) . .
N6 C16 N4 125.1(7) . .
N6 C16 C3 118.5(7) . .
N4 C17 N5 126.2(7) . .
N4 C17 C8 114.7(7) . .
N5 C17 C8 119.1(7) . .
N5 C18 N6 124.9(7) . .
N5 C18 C13 118.7(7) . .
N6 C18 C13 116.4(7) . .
N7 C19 H19 118.6 . .
N7 C19 C20 122.8(10) . .
C20 C19 H19 118.6 . .
C19 C20 H20 119.8 . .
C19 C20 C21 120.5(9) . .
C21 C20 H20 119.8 . .
C20 C21 C22 116.4(9) . .
C20 C21 C34 121.3(8) . .
C22 C21 C34 122.3(9) . .
C21 C22 H22 120.5 . .
C23 C22 C21 119.1(9) . .
C23 C22 H22 120.5 . .
N7 C23 C22 123.3(9) . .
N7 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
N8 C24 H24 119.3 . .
N8 C24 C25 121.4(10) . .
C25 C24 H24 119.3 . .
C24 C25 H25 120.7 . .
C26 C25 C24 118.5(11) . .
C26 C25 H25 120.7 . .
C25 C26 C27 119.7(9) . .
C25 C26 C35 121.1(9) . .
C27 C26 C35 119.2(9) . .
C26 C27 H27 120.8 . .
C28 C27 C26 118.3(11) . .
C28 C27 H27 120.8 . .
N8 C28 C27 123.4(12) . .
N8 C28 H28 118.3 . .
C27 C28 H28 118.3 . .
N9 C29 H29 117.6 . .
N9 C29 C30 124.8(9) . .
C30 C29 H29 117.6 . .
C29 C30 H30 121.1 . .
C29 C30 C31 117.8(11) . .
C31 C30 H30 121.1 . .
C30 C31 C36 120.6(10) . .
C32 C31 C30 118.6(9) . .
C32 C31 C36 120.8(8) . .
C31 C32 H32 120.3 . .
C31 C32 C33 119.4(8) . .
C33 C32 H32 120.3 . .
N9 C33 C32 121.4(10) . .
N9 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
N10 C34 N12 124.4(9) . .
N10 C34 C21 117.2(8) . .
N12 C34 C21 118.4(8) . .
N10 C35 N11 126.2(7) . .
N10 C35 C26 117.3(8) . .
N11 C35 C26 116.5(8) . .
N11 C36 C31 117.2(8) . .
N12 C36 N11 125.9(9) . .
N12 C36 C31 116.9(8) . .
N13 C37 H37 118.5 . .
N13 C37 C38 123.0(7) . .
C38 C37 H37 118.5 . .
C37 C38 H38 120.5 . .
C37 C38 C39 118.9(8) . .
C39 C38 H38 120.5 . .
C38 C39 C52 122.7(7) . .
C40 C39 C38 116.8(8) . .
C40 C39 C52 120.2(7) . .
C39 C40 H40 120.2 . .
C41 C40 C39 119.7(8) . .
C41 C40 H40 120.2 . .
N13 C41 C40 122.9(8) . .
N13 C41 H41 118.5 . .
C40 C41 H41 118.5 . .
N14 C42 H42 118.3 . .
N14 C42 C43 123.4(8) . .
C43 C42 H42 118.3 . .
C42 C43 H43 120.3 . .
C42 C43 C44 119.4(8) . .
C44 C43 H43 120.3 . .
C43 C44 C53 122.3(8) . .
C45 C44 C43 117.0(8) . .
C45 C44 C53 120.7(8) . .
C44 C45 H45 119.6 . .
C44 C45 C46 120.9(9) . .
C46 C45 H45 119.6 . .
N14 C46 C45 121.7(9) . .
N14 C46 H46 119.1 . .
C45 C46 H46 119.1 . .
N15 C47 H47 118.2 . .
N15 C47 C48 123.6(10) . .
C48 C47 H47 118.2 . .
C47 C48 H48 120.5 . .
C49 C48 C47 119.0(10) . .
C49 C48 H48 120.5 . .
C48 C49 C54 119.8(8) . .
C50 C49 C48 117.8(8) . .
C50 C49 C54 122.4(8) . .
C49 C50 H50 119.9 . .
C49 C50 C51 120.2(9) . .
C51 C50 H50 119.9 . .
N15 C51 C50 122.8(8) . .
N15 C51 H51 118.6 . .
C50 C51 H51 118.6 . .
N16 C52 C39 116.8(7) . .
N18 C52 N16 125.2(8) . .
N18 C52 C39 117.8(7) . .
N16 C53 C44 115.3(7) . .
N17 C53 N16 125.6(7) . .
N17 C53 C44 119.0(7) . .
N17 C54 C49 118.5(7) . .
N18 C54 N17 125.7(7) . .
N18 C54 C49 115.6(7) . .
N19 C55 H55 118.2 . .
N19 C55 C56 123.6(10) . .
C56 C55 H55 118.2 . .
C55 C56 H56 120.6 . .
C55 C56 C57 118.7(10) . .
C57 C56 H56 120.6 . .
C56 C57 C70 120.4(9) . .
C58 C57 C56 118.1(9) . .
C58 C57 C70 121.3(8) . .
C57 C58 H58 120.5 . .
C57 C58 C59 119.0(8) . .
C59 C58 H58 120.5 . .
N19 C59 C58 122.6(9) . .
N19 C59 H59 118.7 . .
C58 C59 H59 118.7 . .
N20 C60 H60 119.5 . .
N20 C60 C61 121.0(9) . .
C61 C60 H60 119.5 . .
C60 C61 H61 118.9 . .
C62 C61 C60 122.1(9) . .
C62 C61 H61 118.9 . .
C61 C62 C63 116.9(9) . .
C61 C62 C71 123.4(9) . .
C63 C62 C71 119.7(9) . .
C62 C63 H63 120.2 . .
C64 C63 C62 119.5(10) . .
C64 C63 H63 120.2 . .
N20 C64 C63 122.9(10) . .
N20 C64 H64 118.6 . .
C63 C64 H64 118.6 . .
N21 C1BA H1BA 119.2 . .
N21 C1BA C66 121.7(9) . .
C66 C1BA H1BA 119.2 . .
C1BA C66 H66 120.1 . .
C67 C66 C1BA 119.8(9) . .
C67 C66 H66 120.1 . .
C66 C67 C68 118.6(9) . .
C66 C67 C72 121.4(8) . .
C68 C67 C72 120.0(9) . .
C67 C68 H68 121.4 . .
C67 C68 C69 117.1(11) . .
C69 C68 H68 121.4 . .
N21 C69 C68 124.5(10) . .
N21 C69 H69 117.8 . .
C68 C69 H69 117.8 . .
N22 C70 N24 125.4(8) . .
N22 C70 C57 116.9(7) . .
N24 C70 C57 117.7(8) . .
N22 C71 C62 117.7(7) . .
N23 C71 N22 125.2(8) . .
N23 C71 C62 117.1(8) . .
N23 C72 C67 116.5(7) . .
N24 C72 N23 126.9(8) . .
N24 C72 C67 116.6(8) . .
O1 C73 H73 125.5 . .
O1 C73 C74 109(3) . .
C74 C73 H73 125.5 . .
C75 C74 C73 110(3) . .
C79 C74 C73 124(3) . .
C79 C74 C75 125(2) . .
C74 C75 H75 122.3 . .
C74 C75 C76 115(2) . .
C76 C75 H75 122.3 . .
C77 C76 C75 121(2) . .
C77 C76 O2 120(2) . .
O2 C76 C75 118(2) . .
C76 C77 C78 123(3) . .
C76 C77 O3 125(3) . .
O3 C77 C78 112(2) . .
C77 C78 H78 120.0 . .
C77 C78 C79 120(2) . .
C79 C78 H78 120.0 . .
C74 C79 C78 115(2) . .
C74 C79 H79 122.4 . .
C78 C79 H79 122.4 . .
C80 O2 C76 113.7(19) . .
O2 C80 H80A 109.5 . .
O2 C80 H80B 109.5 . .
O2 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C77 O3 H3 109.5 . .
O4 C81 H81 124.1 . .
O4 C81 C82 112(3) . .
C82 C81 H81 124.1 . .
C83 C82 C81 118(3) . .
C87 C82 C81 115(3) . .
C87 C82 C83 125(3) . .
C82 C83 H83 123.1 . .
C82 C83 C84 114(2) . .
C84 C83 H83 123.1 . .
C85 C84 C83 122(3) . .
C85 C84 O5 116(3) . .
O5 C84 C83 121(3) . .
C84 C85 C86 121(3) . .
C84 C85 O6 122(4) . .
O6 C85 C86 113(4) . .
C85 C86 H86 119.8 . .
C85 C86 C87 120(2) . .
C87 C86 H86 119.8 . .
C82 C87 C86 115(2) . .
C82 C87 H87 122.7 . .
C86 C87 H87 122.7 . .
C88 O5 C84 108(4) . .
O5 C88 H88A 109.5 . .
O5 C88 H88B 109.5 . .
O5 C88 H88C 109.5 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C85 O6 H6A 109.5 . .
O7 C89 H89 112.9 . .
O7 C89 C90 134(4) . .
C90 C89 H89 112.9 . .
C91 C90 C89 109(3) . .
C95 C90 C89 128(3) . .
C95 C90 C91 122(2) . .
C90 C91 H91 122.1 . .
C90 C91 C92 116(2) . .
C92 C91 H91 122.1 . .
C93 C92 C91 124(3) . .
C93 C92 O8 118(3) . .
O8 C92 C91 118(3) . .
C92 C93 C94 119(3) . .
C92 C93 O9 121(3) . .
O9 C93 C94 119(3) . .
C93 C94 H94 119.7 . .
C93 C94 C95 121(2) . .
C95 C94 H94 119.7 . .
C90 C95 C94 118(2) . .
C90 C95 H95 121.2 . .
C94 C95 H95 121.2 . .
C92 O8 C96 131(4) . .
O8 C96 H96A 109.5 . .
O8 C96 H96B 109.5 . .
O8 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C93 O9 H9A 109.5 . .
O10 C97 H97 121.3 . .
O10 C97 C98 117(3) . .
C98 C97 H97 121.3 . .
C99 C98 C97 115(3) . .
C103 C98 C97 121(3) . .
C103 C98 C99 123(2) . .
C98 C99 H99 122.8 . .
C98 C99 C100 114(2) . .
C100 C99 H99 122.8 . .
C101 C100 C99 123(2) . .
C101 C100 O11 113(3) . .
O11 C100 C99 122(3) . .
C100 C101 C102 119(3) . .
C100 C101 O12 124(3) . .
O12 C101 C102 113(3) . .
C101 C102 H102 119.9 . .
C101 C102 C103 120(2) . .
C103 C102 H102 119.9 . .
C98 C103 C102 117(2) . .
C98 C103 H103 121.4 . .
C102 C103 H103 121.4 . .
C104 O11 C100 117(3) . .
O11 C104 H10A 109.5 . .
O11 C104 H10B 109.5 . .
O11 C104 H10C 109.5 . .
H10A C104 H10B 109.5 . .
H10A C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
C101 O12 H12A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 I1 2.550(4) .
Zn1 I2 2.549(2) .
Zn1 N1 2.085(9) .
Zn1 N21 2.109(8) 1_544
I1A Zn1A 2.50(5) .
Zn1A I2A 2.547(18) .
Zn1A N1 2.09(6) .
Zn1A N21 2.00(5) 1_544
Zn2 I3 2.5515(17) .
Zn2 I4 2.5562(13) .
Zn2 N3 2.077(7) .
Zn2 N9 2.049(8) 1_665
Zn3 I5 2.5609(16) .
Zn3 I6 2.561(2) .
Zn3 N2 2.080(7) .
Zn3 N7 2.073(8) .
Zn3A I5A 2.534(18) .
Zn3A I6A 2.56(2) .
Zn3A N2 2.06(2) .
Zn3A N7 2.04(2) .
Zn4 I7 2.535(2) .
Zn4 I8 2.564(2) .
Zn4 N8 2.083(8) .
Zn4 N13 2.089(8) .
Zn4A I7A 2.501(12) .
Zn4A I8A 2.594(12) .
Zn4A N8 2.150(11) .
Zn4A N13 2.180(10) .
Zn5 I9 2.5507(15) .
Zn5 I10 2.5639(19) .
Zn5 N15 2.091(7) .
Zn5 N20 2.088(9) 1_545
Zn5A I9A 2.547(17) .
Zn5A I10A 2.52(2) .
Zn5A N15 2.022(19) .
Zn5A N20 2.07(2) 1_545
Zn6 I11 2.5450(15) .
Zn6 I12 2.5598(15) .
Zn6 N14 2.078(7) .
Zn6 N19 2.068(8) .
N1 C1 1.336(11) .
N1 C5 1.349(11) .
N2 C6 1.339(13) .
N2 C10 1.314(13) .
N3 C11 1.330(12) .
N3 C15 1.352(11) .
N4 C16 1.344(10) .
N4 C17 1.336(10) .
N5 C17 1.344(11) .
N5 C18 1.350(10) .
N6 C16 1.338(10) .
N6 C18 1.356(10) .
N7 C19 1.342(12) .
N7 C23 1.338(14) .
N8 C24 1.375(16) .
N8 C28 1.321(15) .
N9 Zn2 2.049(8) 1_445
N9 C29 1.351(15) .
N9 C33 1.364(11) .
N10 C34 1.350(11) .
N10 C35 1.340(12) .
N11 C35 1.343(12) .
N11 C36 1.349(11) .
N12 C34 1.357(12) .
N12 C36 1.345(12) .
N13 C37 1.327(11) .
N13 C41 1.329(12) .
N14 C42 1.325(12) .
N14 C46 1.343(12) .
N15 C47 1.330(13) .
N15 C51 1.342(12) .
N16 C52 1.343(11) .
N16 C53 1.352(10) .
N17 C53 1.341(10) .
N17 C54 1.344(11) .
N18 C52 1.343(10) .
N18 C54 1.344(11) .
N19 C55 1.348(14) .
N19 C59 1.338(11) .
N20 Zn5 2.088(9) 1_565
N20 Zn5A 2.07(2) 1_565
N20 C60 1.352(12) .
N20 C64 1.348(14) .
N21 Zn1 2.109(8) 1_566
N21 Zn1A 2.00(5) 1_566
N21 C1BA 1.350(12) .
N21 C69 1.298(14) .
N22 C70 1.343(12) .
N22 C71 1.356(11) .
N23 C71 1.339(11) .
N23 C72 1.339(12) .
N24 C70 1.363(11) .
N24 C72 1.332(11) .
C1 H1 0.9500 .
C1 C2 1.362(12) .
C2 H2 0.9500 .
C2 C3 1.404(11) .
C3 C4 1.390(11) .
C3 C16 1.486(10) .
C4 H4 0.9500 .
C4 C5 1.393(11) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C6 C7 1.407(12) .
C7 H7 0.9500 .
C7 C8 1.377(12) .
C8 C9 1.368(13) .
C8 C17 1.514(10) .
C9 H9 0.9500 .
C9 C10 1.406(13) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C11 C12 1.391(14) .
C12 H12 0.9500 .
C12 C13 1.365(13) .
C13 C14 1.383(12) .
C13 C18 1.489(11) .
C14 H14 0.9500 .
C14 C15 1.372(13) .
C15 H15 0.9500 .
C19 H19 0.9500 .
C19 C20 1.357(16) .
C20 H20 0.9500 .
C20 C21 1.400(15) .
C21 C22 1.414(12) .
C21 C34 1.467(14) .
C22 H22 0.9500 .
C22 C23 1.371(15) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C24 C25 1.402(14) .
C25 H25 0.9500 .
C25 C26 1.360(15) .
C26 C27 1.414(15) .
C26 C35 1.504(11) .
C27 H27 0.9500 .
C27 C28 1.366(14) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.362(17) .
C30 H30 0.9500 .
C30 C31 1.418(13) .
C31 C32 1.401(15) .
C31 C36 1.485(13) .
C32 H32 0.9500 .
C32 C33 1.402(14) .
C33 H33 0.9500 .
C37 H37 0.9500 .
C37 C38 1.366(12) .
C38 H38 0.9500 .
C38 C39 1.408(11) .
C39 C40 1.398(12) .
C39 C52 1.483(12) .
C40 H40 0.9500 .
C40 C41 1.357(14) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C42 C43 1.379(13) .
C43 H43 0.9500 .
C43 C44 1.383(12) .
C44 C45 1.369(13) .
C44 C53 1.488(11) .
C45 H45 0.9500 .
C45 C46 1.380(13) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C47 C48 1.394(14) .
C48 H48 0.9500 .
C48 C49 1.381(14) .
C49 C50 1.365(13) .
C49 C54 1.499(11) .
C50 H50 0.9500 .
C50 C51 1.386(13) .
C51 H51 0.9500 .
C55 H55 0.9500 .
C55 C56 1.364(16) .
C56 H56 0.9500 .
C56 C57 1.409(13) .
C57 C58 1.388(14) .
C57 C70 1.478(12) .
C58 H58 0.9500 .
C58 C59 1.395(13) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C60 C61 1.372(14) .
C61 H61 0.9500 .
C61 C62 1.355(14) .
C62 C63 1.391(13) .
C62 C71 1.488(13) .
C63 H63 0.9500 .
C63 C64 1.369(16) .
C64 H64 0.9500 .
C1BA H1BA 0.9500 .
C1BA C66 1.389(12) .
C66 H66 0.9500 .
C66 C67 1.384(14) .
C67 C68 1.391(14) .
C67 C72 1.494(11) .
C68 H68 0.9500 .
C68 C69 1.412(15) .
C69 H69 0.9500 .
O1 C73 1.23(4) .
C73 H73 0.9500 .
C73 C74 1.60(3) .
C74 C75 1.39(3) .
C74 C79 1.33(2) .
C75 H75 0.9500 .
C75 C76 1.47(3) .
C76 C77 1.25(2) .
C76 O2 1.43(3) .
C77 C78 1.38(3) .
C77 O3 1.34(3) .
C78 H78 0.9500 .
C78 C79 1.47(3) .
C79 H79 0.9500 .
O2 C80 1.414(19) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
O3 H3 0.8400 .
O4 C81 1.27(3) .
C81 H81 0.9500 .
C81 C82 1.58(3) .
C82 C83 1.37(3) .
C82 C87 1.32(3) .
C83 H83 0.9500 .
C83 C84 1.48(3) .
C84 C85 1.26(3) .
C84 O5 1.43(5) .
C85 C86 1.37(3) .
C85 O6 1.31(5) .
C86 H86 0.9500 .
C86 C87 1.47(3) .
C87 H87 0.9500 .
O5 C88 1.41(2) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
O6 H6A 0.8400 .
O7 C89 1.28(3) .
C89 H89 0.9500 .
C89 C90 1.60(3) .
C90 C91 1.38(3) .
C90 C95 1.33(3) .
C91 H91 0.9500 .
C91 C92 1.46(3) .
C92 C93 1.26(3) .
C92 O8 1.40(4) .
C93 C94 1.37(3) .
C93 O9 1.28(4) .
C94 H94 0.9500 .
C94 C95 1.47(3) .
C95 H95 0.9500 .
O8 C96 1.42(3) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
O9 H9A 0.8400 .
O10 C97 1.27(3) .
C97 H97 0.9500 .
C97 C98 1.59(3) .
C98 C99 1.37(3) .
C98 C103 1.32(3) .
C99 H99 0.9500 .
C99 C100 1.48(3) .
C100 C101 1.25(3) .
C100 O11 1.43(4) .
C101 C102 1.37(3) .
C101 O12 1.35(4) .
C102 H102 0.9500 .
C102 C103 1.47(3) .
C103 H103 0.9500 .
O11 C104 1.41(2) .
C104 H10A 0.9800 .
C104 H10B 0.9800 .
C104 H10C 0.9800 .
O12 H12A 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O10 0.84 2.11 2.73(4) 130.0
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
Zn1 N1 C1 C2 174.5(9) .
Zn1 N1 C5 C4 -173.4(7) .
Zn1 N21 C1BA C66 174.6(7) 1_566
Zn1 N21 C69 C68 -174.1(11) 1_566
Zn1A N1 C1 C2 -177.6(17) .
Zn1A N1 C5 C4 178.3(17) .
Zn1A N21 C1BA C66 175(2) 1_566
Zn1A N21 C69 C68 -175(2) 1_566
Zn2 N3 C11 C12 173.1(10) .
Zn2 N3 C15 C14 -174.4(9) .
Zn2 N9 C29 C30 179.7(11) 1_445
Zn2 N9 C33 C32 -177.9(7) 1_445
Zn3 N2 C6 C7 178.4(8) .
Zn3 N2 C10 C9 -176.7(12) .
Zn3 N7 C19 C20 171.4(10) .
Zn3 N7 C23 C22 -172.6(8) .
Zn3A N2 C6 C7 178.1(11) .
Zn3A N2 C10 C9 -177.1(13) .
Zn3A N7 C19 C20 -177.7(12) .
Zn3A N7 C23 C22 175.9(10) .
Zn4 N8 C24 C25 -176.3(8) .
Zn4 N8 C28 C27 178.3(10) .
Zn4 N13 C37 C38 -173.1(8) .
Zn4 N13 C41 C40 173.6(11) .
Zn4A N8 C24 C25 -176.2(9) .
Zn4A N8 C28 C27 176.6(10) .
Zn4A N13 C37 C38 162.6(9) .
Zn4A N13 C41 C40 -163.0(11) .
Zn5 N15 C47 C48 179.6(12) .
Zn5 N15 C51 C50 -179.4(9) .
Zn5 N20 C60 C61 -177.3(7) 1_565
Zn5 N20 C64 C63 -179.7(11) 1_565
Zn5A N15 C47 C48 177.5(13) .
Zn5A N15 C51 C50 -178.0(11) .
Zn5A N20 C60 C61 173.3(9) 1_565
Zn5A N20 C64 C63 -169.6(12) 1_565
Zn6 N14 C42 C43 178.1(9) .
Zn6 N14 C46 C45 -177.4(10) .
Zn6 N19 C55 C56 177.7(12) .
Zn6 N19 C59 C58 -178.1(7) .
N1 C1 C2 C3 -0.9(18) .
N2 C6 C7 C8 2.3(17) .
N3 C11 C12 C13 1(2) .
N7 C19 C20 C21 2(2) .
N8 C24 C25 C26 -0.6(16) .
N9 C29 C30 C31 -4(2) .
N13 C37 C38 C39 -2.1(16) .
N14 C42 C43 C44 -0.4(19) .
N15 C47 C48 C49 0(2) .
N19 C55 C56 C57 1(2) .
N20 C60 C61 C62 -0.8(15) .
N21 C1BA C66 C67 0.0(14) .
C1 N1 C5 C4 0.1(14) .
C1 C2 C3 C4 0.5(15) .
C1 C2 C3 C16 -179.9(9) .
C2 C3 C4 C5 0.1(14) .
C2 C3 C16 N4 -7.0(13) .
C2 C3 C16 N6 174.1(9) .
C3 C4 C5 N1 -0.5(14) .
C4 C3 C16 N4 172.6(8) .
C4 C3 C16 N6 -6.3(13) .
C5 N1 C1 C2 0.6(16) .
C6 N2 C10 C9 6(2) .
C6 C7 C8 C9 -1.7(17) .
C6 C7 C8 C17 176.8(10) .
C7 C8 C9 C10 3(2) .
C7 C8 C17 N4 178.4(9) .
C7 C8 C17 N5 -2.0(14) .
C8 C9 C10 N2 -5(2) .
C9 C8 C17 N4 -3.1(14) .
C9 C8 C17 N5 176.4(11) .
C10 N2 C6 C7 -4.3(18) .
C11 N3 C15 C14 2.5(17) .
C11 C12 C13 C14 2.0(17) .
C11 C12 C13 C18 -178.7(11) .
C12 C13 C14 C15 -3.1(17) .
C12 C13 C18 N5 -178.5(10) .
C12 C13 C18 N6 2.9(14) .
C13 C14 C15 N3 0.9(18) .
C14 C13 C18 N5 0.8(14) .
C14 C13 C18 N6 -177.8(9) .
C15 N3 C11 C12 -3.6(18) .
C16 N4 C17 N5 -4.6(14) .
C16 N4 C17 C8 174.9(8) .
C16 N6 C18 N5 -4.0(13) .
C16 N6 C18 C13 174.5(8) .
C16 C3 C4 C5 -179.5(8) .
C17 N4 C16 N6 1.6(13) .
C17 N4 C16 C3 -177.2(8) .
C17 N5 C18 N6 1.5(13) .
C17 N5 C18 C13 -176.9(8) .
C17 C8 C9 C10 -175.4(12) .
C18 N5 C17 N4 3.1(14) .
C18 N5 C17 C8 -176.4(8) .
C18 N6 C16 N4 2.3(13) .
C18 N6 C16 C3 -178.9(8) .
C18 C13 C14 C15 177.6(10) .
C19 N7 C23 C22 1.1(16) .
C19 C20 C21 C22 -1.0(18) .
C19 C20 C21 C34 179.3(11) .
C20 C21 C22 C23 0.0(15) .
C20 C21 C34 N10 0.1(14) .
C20 C21 C34 N12 -180.0(10) .
C21 C22 C23 N7 0.0(17) .
C22 C21 C34 N10 -179.5(9) .
C22 C21 C34 N12 0.4(14) .
C23 N7 C19 C20 -2.1(18) .
C24 N8 C28 C27 1.1(18) .
C24 C25 C26 C27 -1.4(15) .
C24 C25 C26 C35 179.0(9) .
C25 C26 C27 C28 3.2(16) .
C25 C26 C35 N10 159.4(9) .
C25 C26 C35 N11 -22.1(12) .
C26 C27 C28 N8 -3.0(19) .
C27 C26 C35 N10 -20.2(12) .
C27 C26 C35 N11 158.3(9) .
C28 N8 C24 C25 0.8(15) .
C29 N9 C33 C32 -0.8(15) .
C29 C30 C31 C32 4.5(17) .
C29 C30 C31 C36 -175.4(11) .
C30 C31 C32 C33 -3.1(15) .
C30 C31 C36 N11 164.2(9) .
C30 C31 C36 N12 -15.1(13) .
C31 C32 C33 N9 1.2(15) .
C32 C31 C36 N11 -15.8(12) .
C32 C31 C36 N12 165.0(8) .
C33 N9 C29 C30 3(2) .
C34 N10 C35 N11 3.0(12) .
C34 N10 C35 C26 -178.6(8) .
C34 N12 C36 N11 1.7(13) .
C34 N12 C36 C31 -179.1(8) .
C34 C21 C22 C23 179.7(10) .
C35 N10 C34 N12 0.5(13) .
C35 N10 C34 C21 -179.6(8) .
C35 N11 C36 N12 1.3(12) .
C35 N11 C36 C31 -177.9(7) .
C35 C26 C27 C28 -177.3(10) .
C36 N11 C35 N10 -3.8(12) .
C36 N11 C35 C26 177.8(7) .
C36 N12 C34 N10 -2.7(13) .
C36 N12 C34 C21 177.5(8) .
C36 C31 C32 C33 176.9(9) .
C37 N13 C41 C40 -1(2) .
C37 C38 C39 C40 1.8(15) .
C37 C38 C39 C52 175.6(9) .
C38 C39 C40 C41 -1.2(18) .
C38 C39 C52 N16 -18.7(14) .
C38 C39 C52 N18 165.8(9) .
C39 C40 C41 N13 1(2) .
C40 C39 C52 N16 155.0(10) .
C40 C39 C52 N18 -20.6(14) .
C41 N13 C37 C38 1.7(17) .
C42 N14 C46 C45 -0.5(19) .
C42 C43 C44 C45 -1.1(17) .
C42 C43 C44 C53 176.4(10) .
C43 C44 C45 C46 1.8(18) .
C43 C44 C53 N16 -168.0(9) .
C43 C44 C53 N17 10.2(14) .
C44 C45 C46 N14 -1(2) .
C45 C44 C53 N16 9.4(14) .
C45 C44 C53 N17 -172.4(10) .
C46 N14 C42 C43 1.2(18) .
C47 N15 C51 C50 -0.6(17) .
C47 C48 C49 C50 0(2) .
C47 C48 C49 C54 176.4(12) .
C48 C49 C50 C51 0.5(18) .
C48 C49 C54 N17 175.3(11) .
C48 C49 C54 N18 -10.1(15) .
C49 C50 C51 N15 0.0(18) .
C50 C49 C54 N17 -8.1(15) .
C50 C49 C54 N18 166.6(10) .
C51 N15 C47 C48 1(2) .
C52 N16 C53 N17 0.0(13) .
C52 N16 C53 C44 178.0(8) .
C52 N18 C54 N17 1.1(14) .
C52 N18 C54 C49 -173.1(8) .
C52 C39 C40 C41 -175.3(11) .
C53 N16 C52 N18 3.0(13) .
C53 N16 C52 C39 -172.2(8) .
C53 N17 C54 N18 1.4(14) .
C53 N17 C54 C49 175.5(8) .
C53 C44 C45 C46 -175.7(11) .
C54 N17 C53 N16 -2.0(13) .
C54 N17 C53 C44 180.0(8) .
C54 N18 C52 N16 -3.5(13) .
C54 N18 C52 C39 171.7(8) .
C54 C49 C50 C51 -176.2(10) .
C55 N19 C59 C58 4.0(15) .
C55 C56 C57 C58 3.5(18) .
C55 C56 C57 C70 178.0(12) .
C56 C57 C58 C59 -3.8(14) .
C56 C57 C70 N22 27.8(13) .
C56 C57 C70 N24 -151.4(10) .
C57 C58 C59 N19 0.0(14) .
C58 C57 C70 N22 -157.8(8) .
C58 C57 C70 N24 22.9(12) .
C59 N19 C55 C56 -4(2) .
C60 N20 C64 C63 4.7(19) .
C60 C61 C62 C63 0.6(15) .
C60 C61 C62 C71 179.9(9) .
C61 C62 C63 C64 2.2(18) .
C61 C62 C71 N22 161.7(9) .
C61 C62 C71 N23 -16.9(13) .
C62 C63 C64 N20 -5(2) .
C63 C62 C71 N22 -19.0(13) .
C63 C62 C71 N23 162.4(10) .
C64 N20 C60 C61 -1.8(15) .
C1BA N21 C69 C68 2.1(19) .
C1BA C66 C67 C68 0.9(14) .
C1BA C66 C67 C72 179.7(8) .
C66 C67 C68 C69 -0.4(16) .
C66 C67 C72 N23 -169.3(7) .
C66 C67 C72 N24 10.2(11) .
C67 C68 C69 N21 -1(2) .
C68 C67 C72 N23 9.5(12) .
C68 C67 C72 N24 -171.0(9) .
C69 N21 C1BA C66 -1.5(14) .
C70 N22 C71 N23 -1.0(12) .
C70 N22 C71 C62 -179.5(7) .
C70 N24 C72 N23 3.0(11) .
C70 N24 C72 C67 -176.4(7) .
C70 C57 C58 C59 -178.2(8) .
C71 N22 C70 N24 2.0(12) .
C71 N22 C70 C57 -177.2(7) .
C71 N23 C72 N24 -2.2(12) .
C71 N23 C72 C67 177.2(7) .
C71 C62 C63 C64 -177.2(11) .
C72 N23 C71 N22 1.0(12) .
C72 N23 C71 C62 179.5(7) .
C72 N24 C70 N22 -2.9(11) .
C72 N24 C70 C57 176.3(7) .
C72 C67 C68 C69 -179.2(10) .
O1 C73 C74 C75 178(2) .
O1 C73 C74 C79 -2(4) .
C73 C74 C75 C76 179.3(19) .
C73 C74 C79 C78 -178(2) .
C74 C75 C76 C77 -1(3) .
C74 C75 C76 O2 179.0(16) .
C75 C74 C79 C78 3(3) .
C75 C76 C77 C78 1(3) .
C75 C76 C77 O3 177(2) .
C75 C76 O2 C80 -1(2) .
C76 C77 C78 C79 1(3) .
C77 C76 O2 C80 178.3(19) .
C77 C78 C79 C74 -3(3) .
C79 C74 C75 C76 -2(3) .
O2 C76 C77 C78 -178.9(17) .
O2 C76 C77 O3 -3(3) .
O3 C77 C78 C79 -175.4(17) .
O4 C81 C82 C83 20(6) .
O4 C81 C82 C87 -171(5) .
C81 C82 C83 C84 -174(4) .
C81 C82 C87 C86 176(3) .
C82 C83 C84 C85 -8(7) .
C82 C83 C84 O5 -178(4) .
C83 C82 C87 C86 -16(6) .
C83 C84 C85 C86 -5(8) .
C83 C84 C85 O6 -159(5) .
C83 C84 O5 C88 -11(6) .
C84 C85 C86 C87 9(8) .
C85 C84 O5 C88 178(5) .
C85 C86 C87 C82 2(6) .
C87 C82 C83 C84 19(6) .
O5 C84 C85 C86 166(5) .
O5 C84 C85 O6 12(8) .
O6 C85 C86 C87 165(4) .
O7 C89 C90 C91 13(7) .
O7 C89 C90 C95 -177(5) .
C89 C90 C91 C92 172(3) .
C89 C90 C95 C94 -175(4) .
C90 C91 C92 C93 7(6) .
C90 C91 C92 O8 -178(4) .
C91 C90 C95 C94 -6(6) .
C91 C92 C93 C94 -9(8) .
C91 C92 C93 O9 -180(4) .
C91 C92 O8 C96 0(10) .
C92 C93 C94 C95 4(7) .
C93 C92 O8 C96 175(8) .
C93 C94 C95 C90 4(6) .
C95 C90 C91 C92 2(6) .
O8 C92 C93 C94 175(4) .
O8 C92 C93 O9 5(8) .
O9 C93 C94 C95 175(4) .
O10 C97 C98 C99 10(5) .
O10 C97 C98 C103 -172(3) .
C97 C98 C99 C100 -175(3) .
C97 C98 C103 C102 -176(3) .
C98 C99 C100 C101 -19(6) .
C98 C99 C100 O11 173(4) .
C99 C98 C103 C102 2(5) .
C99 C100 C101 C102 19(7) .
C99 C100 C101 O12 174(4) .
C99 C100 O11 C104 -8(6) .
C100 C101 C102 C103 -7(7) .
C101 C100 O11 C104 -177(4) .
C101 C102 C103 C98 -3(6) .
C103 C98 C99 C100 8(5) .
O11 C100 C101 C102 -173(4) .
O11 C100 C101 O12 -17(7) .
O12 C101 C102 C103 -166(4) .
