#------------------------------------------------------------------------------
#$Date: 2017-07-15 05:23:29 +0300 (Sat, 15 Jul 2017) $
#$Revision: 198736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/86/7228690.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_7228690
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_absolute_configuration ad
_chemical_formula_moiety
'C72 H48 I12 N24 Zn6, 0.93(C15 H22 O5), 0.62(C5 H12 O)'
_chemical_formula_sum            'C89.08 H75.94 I12 N24 O5.28 Zn6'
_chemical_formula_weight         3482.07
_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             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                90
_cell_angle_beta                 108.1167(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.252(2)
_cell_length_b                   14.8612(8)
_cell_length_c                   35.233(2)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.082
_cell_measurement_theta_min      2.301
_cell_volume                     17543.1(17)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0708
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            181019
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        14.281
_diffrn_reflns_theta_max         14.281
_diffrn_reflns_theta_min         0.707
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1028 before and 0.0728 after correction. The Ratio of minimum to maximum transmission is 0.8555. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prism
_exptl_crystal_F_000             6547
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.623
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details
;
 Flack x determined using 10229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 Hooft y (Hooft, Straver and Spek, J. Appl. Cryst. (2008) 96-103.).
 A three-hypothesis model based on Bayesian statistical analysis
 on Bijvoet pairs using a Student's t-distribution was employed 
 to determine absolute configuration.
 p3(true) = 1.000, p3(false) = 0.0E+00, p3(rac-twin) = 0.3E-37
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         30760
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0700
_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)+(0.1379P)²+110.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2336
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                25384
_reflns_number_total             30760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00885f2.cif
_cod_data_source_block           tim83-artemisinin-c2_c
_cod_database_code               7228690
_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   0.967
_shelx_estimated_absorpt_t_min   0.899
_refine_ls_abs_structure_hooft   0.15(2)
_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
 C19-C20 \\sim C22-C23
 with sigma of 0.02
 N7-C19 \\sim N8-C28
 with sigma of 0.02
 C21-C34 \\sim C31-C36
 with sigma of 0.02
 N7-C23 \\sim N8-C24
 with sigma of 0.02
 C60-C61 \\sim C63-C64
 with sigma of 0.02
 C65-C66 \\sim C68-C69
 with sigma of 0.02
 C78-C79 \\sim C80-C81
 with sigma of 0.02
 C88-O6 \\sim C89-O6
 with sigma of 0.02
 C89-C90 \\sim C89-C91 \\sim C89-C92
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N7 \\sim C23 \\sim C22 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C60 \\sim N20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C66 \\sim C67 \\sim C68: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Zn2) = Uanis(Zn2A)
Uanis(I3) = Uanis(I3A)
Uanis(I4) = Uanis(I4A)
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(Zn6) = Uanis(Zn6A)
Uanis(I11) = Uanis(I11A)
Uanis(I12) = Uanis(I12A)
4. Rigid body (RIGU) restrains
 N7, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C61, C60, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21, C69, C68, C67, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C88, O6, C89, C90, C91, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Zn2A)=Sof(I3A)=Sof(I4A)=1-FVAR(1)
 Sof(Zn2)=Sof(I3)=Sof(I4)=FVAR(1)
 Sof(Zn3A)=Sof(I6A)=Sof(I5A)=1-FVAR(2)
 Sof(Zn3)=Sof(I5)=Sof(I6)=FVAR(2)
 Sof(Zn4A)=Sof(I7A)=Sof(I8A)=1-FVAR(3)
 Sof(Zn4)=Sof(I7)=Sof(I8)=FVAR(3)
 Sof(Zn6A)=Sof(I11A)=Sof(I12A)=1-FVAR(4)
 Sof(Zn6)=Sof(I11)=Sof(I12)=FVAR(4)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(C77)=Sof(H77)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=FVAR(5)
 Sof(O6)=Sof(C89)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C88)=Sof(H88A)=
 Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(H91C)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C74(H74), C75(H75), C77(H77), C84(H84), C86(H86)
6.b Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B)
6.c 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.d Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C92(H92A,H92B,
 H92C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.13309(8) 1.54228(19) -0.17061(7) 0.0607(6) Uani 1 1 d . . . . .
I1 I 0.19911(6) 1.59952(16) -0.17874(5) 0.0815(5) Uani 1 1 d . . . . .
I2 I 0.07628(7) 1.64569(19) -0.17022(6) 0.1053(8) Uani 1 1 d . . . . .
Zn2 Zn 0.16820(15) 0.7789(4) 0.01932(15) 0.0564(10) Uani 0.817(11) 1 d . . P A
1
I3 I 0.12202(13) 0.7489(3) -0.05070(13) 0.0842(9) Uani 0.817(11) 1 d . . P A 1
I4 I 0.23023(13) 0.6769(2) 0.04606(14) 0.0679(8) Uani 0.817(11) 1 d . . P A 1
Zn2A Zn 0.1791(7) 0.7796(18) 0.0297(7) 0.0564(10) Uani 0.183(11) 1 d . . P A 2
I3A I 0.1344(5) 0.7316(11) -0.0383(5) 0.0842(9) Uani 0.183(11) 1 d . . P A 2
I4A I 0.2428(5) 0.6884(9) 0.0599(5) 0.0679(8) Uani 0.183(11) 1 d . . P A 2
Zn3 Zn -0.1121(3) 1.0064(7) 0.1906(4) 0.0482(15) Uani 0.75(4) 1 d . . P B 1
I5 I -0.1006(3) 1.1611(7) 0.1641(4) 0.0691(12) Uani 0.75(4) 1 d . . P B 1
I6 I -0.12328(17) 0.9816(7) 0.2580(3) 0.0599(13) Uani 0.75(4) 1 d . . P B 1
Zn3A Zn -0.1136(11) 1.019(2) 0.1827(9) 0.0482(15) Uani 0.25(4) 1 d . . P B 2
I6A I -0.1247(6) 0.9996(14) 0.2505(6) 0.0599(13) Uani 0.25(4) 1 d . . P B 2
I5A I -0.0994(11) 1.1758(19) 0.1602(11) 0.0691(12) Uani 0.25(4) 1 d . . P B 2
Zn4 Zn 0.13424(14) 0.3378(4) 0.3296(2) 0.0469(10) Uani 0.844(9) 1 d . . P C 1
I7 I 0.07784(10) 0.2292(2) 0.32529(7) 0.0687(8) Uani 0.844(9) 1 d . . P C 1
I8 I 0.20174(10) 0.2875(2) 0.32413(10) 0.0614(6) Uani 0.844(9) 1 d . . P C 1
Zn4A Zn 0.1253(10) 0.344(3) 0.3308(13) 0.0469(10) Uani 0.156(9) 1 d . . P C 2
I7A I 0.0635(5) 0.2570(10) 0.3260(4) 0.0687(8) Uani 0.156(9) 1 d . . P C 2
I8A I 0.1911(5) 0.2777(15) 0.3240(7) 0.0614(6) Uani 0.156(9) 1 d . . P C 2
Zn5 Zn 0.16666(6) 1.10101(17) 0.51998(7) 0.0493(5) Uani 1 1 d . . . . .
I9 I 0.11904(5) 1.13304(15) 0.45003(5) 0.0724(4) Uani 1 1 d . . . . .
I10 I 0.22843(4) 1.20238(13) 0.54639(6) 0.0646(4) Uani 1 1 d . . . . .
Zn6 Zn 0.3808(9) 0.361(2) 0.6903(11) 0.0429(11) Uani 0.25(2) 1 d . . P D 1
I11 I 0.3674(5) 0.3769(14) 0.7562(7) 0.0639(10) Uani 0.25(2) 1 d . . P D 1
I12 I 0.3957(4) 0.2238(10) 0.6521(5) 0.0622(12) Uani 0.25(2) 1 d . . P D 1
Zn6A Zn 0.3864(3) 0.3737(6) 0.6895(3) 0.0429(11) Uani 0.75(2) 1 d . . P D 2
I11A I 0.3746(2) 0.3931(5) 0.75665(18) 0.0639(10) Uani 0.75(2) 1 d . . P D 2
I12A I 0.39596(12) 0.2148(3) 0.6648(3) 0.0622(12) Uani 0.75(2) 1 d . . P D 2
N1 N 0.1496(5) 1.4689(11) -0.1164(4) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.1862(5) 0.9191(10) 0.0241(5) 0.053(4) Uani 1 1 d . . . . .
N3 N 0.3424(4) 1.4496(11) 0.1439(5) 0.049(4) Uani 1 1 d . . . . .
N4 N 0.1923(5) 1.2429(11) -0.0067(5) 0.054(4) Uani 1 1 d . . . . .
N5 N 0.2433(5) 1.2301(13) 0.0544(5) 0.058(4) Uani 1 1 d . . . . .
N6 N 0.2315(4) 1.3687(12) 0.0187(5) 0.050(4) Uani 1 1 d . . . . .
N7 N 0.1403(5) 0.7710(10) 0.0623(5) 0.058(4) Uani 1 1 d D U . . .
N8 N -0.0640(4) 0.9358(12) 0.1848(5) 0.057(4) Uani 1 1 d D . . . .
N9 N 0.1140(4) 0.4425(12) 0.2883(5) 0.053(4) Uani 1 1 d . . . . .
N10 N 0.0505(4) 0.7906(12) 0.1504(5) 0.051(4) Uani 1 1 d . . . . .
N11 N 0.0444(4) 0.7067(12) 0.2064(4) 0.051(4) Uani 1 1 d . . . . .
N12 N 0.0936(4) 0.6666(11) 0.1777(5) 0.051(4) Uani 1 1 d . . . . .
N13 N 0.1497(4) 0.4031(10) 0.3827(5) 0.051(4) Uani 1 1 d . . . . .
N14 N 0.1827(4) 0.9733(10) 0.5223(4) 0.045(3) Uani 1 1 d . . . . .
N15 N 0.3406(4) 0.4376(10) 0.6457(5) 0.045(3) Uani 1 1 d . . . . .
N16 N 0.1915(4) 0.6417(10) 0.4914(5) 0.045(3) Uani 1 1 d . . . . .
N17 N 0.2445(4) 0.6547(9) 0.5544(4) 0.037(3) Uani 1 1 d . . . . .
N18 N 0.2320(4) 0.5130(10) 0.5204(4) 0.039(3) Uani 1 1 d . . . . .
N19 N 0.4339(4) 0.4501(10) 0.6885(4) 0.045(3) Uani 1 1 d . . . . .
N20 N 0.6087(6) 0.9452(15) 0.7862(5) 0.071(5) Uani 1 1 d . U . . .
N21 N 0.6375(5) 0.6115(12) 0.5626(6) 0.062(4) Uani 1 1 d . U . . .
N22 N 0.5417(4) 0.6781(10) 0.7056(4) 0.041(3) Uani 1 1 d . . . . .
N23 N 0.5913(4) 0.7176(12) 0.6754(5) 0.051(4) Uani 1 1 d . . . . .
N24 N 0.5471(4) 0.5940(11) 0.6510(4) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.1523(8) 1.3820(15) -0.1146(7) 0.072(6) Uani 1 1 d . . . . .
H1 H 0.1444 1.3495 -0.1391 0.086 Uiso 1 1 calc R . . . .
C2 C 0.1648(8) 1.3370(15) -0.0821(7) 0.074(7) Uani 1 1 d . . . . .
H2 H 0.1619 1.2734 -0.0830 0.089 Uiso 1 1 calc R . . . .
C3 C 0.1826(5) 1.3782(11) -0.0460(6) 0.046(4) Uani 1 1 d . . . . .
C4 C 0.1839(6) 1.4774(12) -0.0459(5) 0.051(4) Uani 1 1 d . . . . .
H4 H 0.1962 1.5106 -0.0222 0.061 Uiso 1 1 calc R . . . .
C5 C 0.1663(6) 1.5193(15) -0.0821(5) 0.056(5) Uani 1 1 d . . . . .
H5 H 0.1656 1.5832 -0.0836 0.067 Uiso 1 1 calc R . . . .
C6 C 0.2156(7) 0.9434(15) 0.0538(8) 0.067(6) Uani 1 1 d . . . . .
H6 H 0.2308 0.9020 0.0731 0.081 Uiso 1 1 calc R . . . .
C7 C 0.2242(7) 1.0415(12) 0.0561(7) 0.066(6) Uani 1 1 d . . . . .
H7 H 0.2433 1.0655 0.0792 0.079 Uiso 1 1 calc R . . . .
C8 C 0.2052(5) 1.0974(15) 0.0254(6) 0.051(4) Uani 1 1 d . . . . .
C9 C 0.1741(8) 1.0566(18) -0.0080(7) 0.075(7) Uani 1 1 d . . . . .
H9 H 0.1599 1.0906 -0.0309 0.090 Uiso 1 1 calc R . . . .
C10 C 0.1670(7) 0.9704(15) -0.0046(6) 0.065(6) Uani 1 1 d . . . . .
H10 H 0.1458 0.9441 -0.0253 0.078 Uiso 1 1 calc R . . . .
C11 C 0.3184(5) 1.4931(13) 0.1140(7) 0.058(5) Uani 1 1 d . . . . .
H11 H 0.3204 1.5569 0.1137 0.069 Uiso 1 1 calc R . . . .
C12 C 0.2897(7) 1.4510(18) 0.0825(7) 0.070(6) Uani 1 1 d . . . . .
H12 H 0.2755 1.4849 0.0596 0.084 Uiso 1 1 calc R . . . .
C13 C 0.2823(5) 1.3631(13) 0.0843(6) 0.046(4) Uani 1 1 d . . . . .
C14 C 0.3065(7) 1.3135(15) 0.1150(6) 0.067(6) Uani 1 1 d . . . . .
H14 H 0.3034 1.2501 0.1156 0.080 Uiso 1 1 calc R . . . .
C15 C 0.3359(6) 1.3568(15) 0.1453(7) 0.059(5) Uani 1 1 d . . . . .
H15 H 0.3518 1.3228 0.1674 0.071 Uiso 1 1 calc R . . . .
C16 C 0.2031(5) 1.3269(14) -0.0085(5) 0.047(4) Uani 1 1 d . . . . .
C17 C 0.2146(6) 1.1935(16) 0.0252(6) 0.057(5) Uani 1 1 d . . . . .
C18 C 0.2516(6) 1.3128(14) 0.0510(5) 0.050(4) Uani 1 1 d . . . . .
C19 C 0.1148(9) 0.820(2) 0.0682(9) 0.101(10) Uani 1 1 d D U . . .
H19 H 0.1063 0.8658 0.0484 0.121 Uiso 1 1 calc R . . . .
C20 C 0.0963(8) 0.8256(17) 0.0955(8) 0.081(7) Uani 1 1 d D U . . .
H20 H 0.0811 0.8767 0.0979 0.097 Uiso 1 1 calc R . . . .
C21 C 0.1008(6) 0.7495(15) 0.1210(7) 0.061(5) Uani 1 1 d D U . . .
C22 C 0.1277(10) 0.680(2) 0.1129(11) 0.123(9) Uani 1 1 d D U . . .
H22 H 0.1277 0.6187 0.1206 0.148 Uiso 1 1 calc R . . . .
C23 C 0.1514(9) 0.712(2) 0.0941(10) 0.120(9) Uani 1 1 d D U . . .
H23 H 0.1785 0.6940 0.1032 0.144 Uiso 1 1 calc R . . . .
C24 C -0.0431(5) 0.8820(14) 0.2171(5) 0.052(4) Uani 1 1 d D . . . .
H24 H -0.0524 0.8781 0.2397 0.062 Uiso 1 1 calc R . . . .
C25 C -0.0100(6) 0.8350(15) 0.2171(6) 0.058(5) Uani 1 1 d . . . . .
H25 H 0.0070 0.8090 0.2410 0.070 Uiso 1 1 calc R . . . .
C26 C -0.0014(6) 0.8258(14) 0.1793(5) 0.054(5) Uani 1 1 d . . . . .
C27 C -0.0221(6) 0.8867(18) 0.1484(7) 0.074(7) Uani 1 1 d . . . . .
H27 H -0.0136 0.8989 0.1259 0.089 Uiso 1 1 calc R . . . .
C28 C -0.0536(6) 0.9244(16) 0.1536(6) 0.063(5) Uani 1 1 d D . . . .
H28 H -0.0721 0.9474 0.1298 0.075 Uiso 1 1 calc R . . . .
C29 C 0.1394(7) 0.4887(16) 0.2722(8) 0.080(7) Uani 1 1 d . . . . .
H29 H 0.1669 0.4736 0.2811 0.096 Uiso 1 1 calc R . . . .
C30 C 0.1269(7) 0.5551(18) 0.2440(7) 0.077(6) Uani 1 1 d . . . . .
H30 H 0.1452 0.5828 0.2328 0.092 Uiso 1 1 calc R . . . .
C31 C 0.0881(5) 0.5805(13) 0.2326(6) 0.051(4) Uani 1 1 d D . . . .
C32 C 0.0631(5) 0.5385(14) 0.2518(6) 0.054(5) Uani 1 1 d . . . . .
H32 H 0.0361 0.5566 0.2456 0.064 Uiso 1 1 calc R . . . .
C33 C 0.0770(6) 0.4752(12) 0.2779(6) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.0592 0.4502 0.2906 0.061 Uiso 1 1 calc R . . . .
C34 C 0.0803(5) 0.7369(12) 0.1524(5) 0.045(4) Uani 1 1 d D . . . .
C35 C 0.0336(5) 0.7715(13) 0.1801(6) 0.051(5) Uani 1 1 d . . . . .
C36 C 0.0745(5) 0.6552(14) 0.2026(6) 0.054(5) Uani 1 1 d D . . . .
C37 C 0.1451(7) 0.4952(15) 0.3848(6) 0.063(5) Uani 1 1 d . . . . .
H37 H 0.1303 0.5263 0.3613 0.076 Uiso 1 1 calc R . . . .
C38 C 0.1615(6) 0.5460(14) 0.4207(6) 0.059(5) Uani 1 1 d . . . . .
H38 H 0.1582 0.6094 0.4209 0.071 Uiso 1 1 calc R . . . .
C39 C 0.1822(5) 0.5000(14) 0.4552(5) 0.046(4) Uani 1 1 d . . . . .
C40 C 0.1838(5) 0.4143(14) 0.4541(6) 0.050(4) Uani 1 1 d . . . . .
H40 H 0.1956 0.3820 0.4782 0.060 Uiso 1 1 calc R . . . .
C41 C 0.1678(5) 0.3647(12) 0.4169(6) 0.050(4) Uani 1 1 d . . . . .
H41 H 0.1707 0.3011 0.4175 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2118(5) 0.9283(12) 0.5542(6) 0.047(4) Uani 1 1 d . . . . .
H42 H 0.2248 0.9643 0.5768 0.056 Uiso 1 1 calc R . . . .
C43 C 0.2232(5) 0.8425(14) 0.5564(5) 0.049(4) Uani 1 1 d . . . . .
H43 H 0.2435 0.8200 0.5789 0.059 Uiso 1 1 calc R . . . .
C44 C 0.2034(5) 0.7853(12) 0.5234(6) 0.043(4) Uani 1 1 d . . . . .
C45 C 0.1742(6) 0.8205(12) 0.4927(6) 0.055(5) Uani 1 1 d . . . . .
H45 H 0.1603 0.7822 0.4713 0.066 Uiso 1 1 calc R . . . .
C46 C 0.1632(7) 0.9159(15) 0.4912(6) 0.063(5) Uani 1 1 d . . . . .
H46 H 0.1426 0.9386 0.4689 0.076 Uiso 1 1 calc R . . . .
C47 C 0.3153(6) 0.3863(15) 0.6148(6) 0.063(5) Uani 1 1 d . . . . .
H47 H 0.3184 0.3229 0.6143 0.076 Uiso 1 1 calc R . . . .
C48 C 0.2861(5) 0.4288(10) 0.5851(6) 0.052(5) Uani 1 1 d . . . . .
H48 H 0.2680 0.3935 0.5649 0.062 Uiso 1 1 calc R . . . .
C49 C 0.2821(5) 0.5226(12) 0.5837(6) 0.043(4) Uani 1 1 d . . . . .
C50 C 0.3072(5) 0.5708(13) 0.6168(6) 0.048(4) Uani 1 1 d . . . . .
H50 H 0.3042 0.6338 0.6193 0.057 Uiso 1 1 calc R . . . .
C51 C 0.3363(6) 0.5235(14) 0.6451(6) 0.052(5) Uani 1 1 d . . . . .
H51 H 0.3546 0.5571 0.6657 0.063 Uiso 1 1 calc R . . . .
C52 C 0.2019(5) 0.5528(11) 0.4908(6) 0.042(4) Uani 1 1 d . . . . .
C53 C 0.2129(5) 0.6864(11) 0.5234(5) 0.039(4) Uani 1 1 d . . . . .
C54 C 0.2507(4) 0.5634(11) 0.5512(5) 0.037(4) Uani 1 1 d . . . . .
C55 C 0.4560(5) 0.4942(13) 0.7199(6) 0.051(4) Uani 1 1 d . . . . .
H55 H 0.4507 0.4896 0.7447 0.061 Uiso 1 1 calc R . . . .
C56 C 0.4880(4) 0.5491(13) 0.7165(5) 0.041(4) Uani 1 1 d . . . . .
H56 H 0.5012 0.5878 0.7380 0.049 Uiso 1 1 calc R . . . .
C57 C 0.4997(4) 0.5482(12) 0.6858(5) 0.041(4) Uani 1 1 d . . . . .
C58 C 0.4757(6) 0.5036(18) 0.6504(6) 0.064(6) Uani 1 1 d . . . . .
H58 H 0.4799 0.5136 0.6253 0.076 Uiso 1 1 calc R . . . .
C59 C 0.4443(6) 0.4414(18) 0.6541(7) 0.072(7) Uani 1 1 d . . . . .
H59 H 0.4321 0.3984 0.6341 0.086 Uiso 1 1 calc R . . . .
C60 C 0.6330(9) 0.927(2) 0.7645(9) 0.111(10) Uani 1 1 d D U . . .
H60 H 0.6569 0.9596 0.7681 0.133 Uiso 1 1 calc R . . . .
C61 C 0.6210(8) 0.852(2) 0.7344(9) 0.123(14) Uani 1 1 d D U . . .
H61 H 0.6373 0.8353 0.7187 0.147 Uiso 1 1 calc R . . . .
C62 C 0.5841(5) 0.8070(16) 0.7303(5) 0.055(5) Uani 1 1 d . U . . .
C63 C 0.5603(5) 0.8320(12) 0.7518(5) 0.048(4) Uani 1 1 d D . . . .
H63 H 0.5356 0.8030 0.7490 0.058 Uiso 1 1 calc R . . . .
C64 C 0.5753(6) 0.9088(14) 0.7806(6) 0.055(5) Uani 1 1 d D . . . .
H64 H 0.5586 0.9306 0.7952 0.065 Uiso 1 1 calc R . . . .
C65 C 0.6119(6) 0.5459(15) 0.5669(7) 0.069(6) Uani 1 1 d D . . . .
H65 H 0.6096 0.4895 0.5537 0.083 Uiso 1 1 calc R . . . .
C66 C 0.5884(8) 0.5690(19) 0.5933(8) 0.093(9) Uani 1 1 d D U . . .
H66 H 0.5650 0.5351 0.5914 0.112 Uiso 1 1 calc R . . . .
C67 C 0.5982(5) 0.6342(13) 0.6192(5) 0.048(4) Uani 1 1 d . U . . .
C68 C 0.6269(9) 0.688(2) 0.6183(9) 0.113(10) Uani 1 1 d D U . . .
H68 H 0.6402 0.7248 0.6404 0.136 Uiso 1 1 calc R . . . .
C69 C 0.6383(7) 0.6883(15) 0.5801(7) 0.081(7) Uani 1 1 d D U . . .
H69 H 0.6455 0.7422 0.5696 0.097 Uiso 1 1 calc R . . . .
C70 C 0.5308(4) 0.6104(12) 0.6785(5) 0.041(4) Uani 1 1 d . . . . .
C71 C 0.5723(4) 0.7280(13) 0.7038(5) 0.042(4) Uani 1 1 d . . . . .
C72 C 0.5781(5) 0.6504(14) 0.6491(6) 0.050(4) Uani 1 1 d . . . . .
O1 O 0.3718(5) 0.0523(12) 0.3742(6) 0.085(5) Uani 0.931(13) 1 d . . P E 1
O2 O 0.3797(6) 0.0165(12) 0.4146(7) 0.114(8) Uani 0.931(13) 1 d . . P E 1
O3 O 0.3168(4) 0.0567(10) 0.4182(5) 0.066(4) Uani 0.931(13) 1 d . . P E 1
O4 O 0.3425(5) 0.1942(11) 0.4229(6) 0.083(5) Uani 0.931(13) 1 d . . P E 1
O5 O 0.3713(5) 0.3280(12) 0.4322(6) 0.083(5) Uani 0.931(13) 1 d . . P E 1
C73 C 0.2360(13) 0.037(4) 0.2688(13) 0.18(2) Uani 0.931(13) 1 d . . P E 1
H73A H 0.2370 0.0513 0.2419 0.263 Uiso 0.931(13) 1 calc GR . P E 1
H73B H 0.2087 0.0466 0.2698 0.263 Uiso 0.931(13) 1 calc GR . P E 1
H73C H 0.2439 -0.0253 0.2754 0.263 Uiso 0.931(13) 1 calc GR . P E 1
C74 C 0.2665(10) 0.104(3) 0.3011(11) 0.119(12) Uani 0.931(13) 1 d . . P E 1
H74 H 0.2512 0.1257 0.3189 0.142 Uiso 0.931(13) 1 calc R . P E 1
C75 C 0.3037(10) 0.0463(18) 0.3296(8) 0.095(9) Uani 0.931(13) 1 d . . P E 1
H75 H 0.3177 0.0231 0.3109 0.114 Uiso 0.931(13) 1 calc R . P E 1
C76 C 0.3371(7) 0.1051(14) 0.3614(8) 0.072(6) Uani 0.931(13) 1 d . . P E 1
C77 C 0.3462(7) 0.1945(16) 0.3426(7) 0.070(6) Uani 0.931(13) 1 d . . P E 1
H77 H 0.3606 0.1776 0.3232 0.084 Uiso 0.931(13) 1 calc R . P E 1
C78 C 0.3127(7) 0.2490(17) 0.3212(7) 0.076(6) Uani 0.931(13) 1 d D . P E 1
H78A H 0.3222 0.3016 0.3093 0.091 Uiso 0.931(13) 1 calc R . P E 1
H78B H 0.2989 0.2715 0.3398 0.091 Uiso 0.931(13) 1 calc R . P E 1
C79 C 0.2814(12) 0.189(2) 0.2853(8) 0.127(14) Uani 0.931(13) 1 d D . P E 1
H79A H 0.2582 0.2264 0.2712 0.152 Uiso 0.931(13) 1 calc R . P E 1
H79B H 0.2949 0.1707 0.2657 0.152 Uiso 0.931(13) 1 calc R . P E 1
C80 C 0.2908(10) -0.038(2) 0.3466(9) 0.100(9) Uani 0.931(13) 1 d D . P E 1
H80A H 0.2824 -0.0842 0.3252 0.120 Uiso 0.931(13) 1 calc R . P E 1
H80B H 0.2674 -0.0241 0.3555 0.120 Uiso 0.931(13) 1 calc R . P E 1
C81 C 0.3272(11) -0.0820(18) 0.3854(10) 0.125(13) Uani 0.931(13) 1 d D . P E 1
H81A H 0.3161 -0.1334 0.3963 0.150 Uiso 0.931(13) 1 calc R . P E 1
H81B H 0.3485 -0.1057 0.3752 0.150 Uiso 0.931(13) 1 calc R . P E 1
C82 C 0.3447(7) -0.0209(15) 0.4169(9) 0.079(7) Uani 0.931(13) 1 d . . P E 1
C83 C 0.3556(8) -0.0680(16) 0.4552(9) 0.091(8) Uani 0.931(13) 1 d . . P E 1
H83A H 0.3735 -0.0300 0.4759 0.136 Uiso 0.931(13) 1 calc GR . P E 1
H83B H 0.3692 -0.1245 0.4531 0.136 Uiso 0.931(13) 1 calc GR . P E 1
H83C H 0.3315 -0.0812 0.4624 0.136 Uiso 0.931(13) 1 calc GR . P E 1
C84 C 0.3201(6) 0.1261(14) 0.3958(6) 0.062(5) Uani 0.931(13) 1 d . . P E 1
H84 H 0.2926 0.1506 0.3834 0.075 Uiso 0.931(13) 1 calc R . P E 1
C85 C 0.3617(6) 0.2616(16) 0.4103(7) 0.065(5) Uani 0.931(13) 1 d . . P E 1
C86 C 0.3751(8) 0.244(2) 0.3757(12) 0.113(13) Uani 0.931(13) 1 d . . P E 1
H86 H 0.3983 0.2018 0.3857 0.136 Uiso 0.931(13) 1 calc R . P E 1
C87 C 0.3934(8) 0.3322(19) 0.3626(11) 0.102(10) Uani 0.931(13) 1 d . . P E 1
H87A H 0.3754 0.3831 0.3615 0.153 Uiso 0.931(13) 1 calc GR . P E 1
H87B H 0.3966 0.3229 0.3363 0.153 Uiso 0.931(13) 1 calc GR . P E 1
H87C H 0.4195 0.3451 0.3821 0.153 Uiso 0.931(13) 1 calc GR . P E 1
O6 O 0.2247(7) 0.615(2) 0.2924(9) 0.100(8) Uani 0.62(2) 1 d D U P . .
C89 C 0.2679(10) 0.578(3) 0.3103(10) 0.092(8) Uani 0.62(2) 1 d D U P . .
C92 C 0.2777(12) 0.544(3) 0.3500(12) 0.099(11) Uani 0.62(2) 1 d D U P . .
H92A H 0.2889 0.5923 0.3691 0.148 Uiso 0.62(2) 1 calc GR . P . .
H92B H 0.2974 0.4955 0.3536 0.148 Uiso 0.62(2) 1 calc GR . P . .
H92C H 0.2535 0.5203 0.3547 0.148 Uiso 0.62(2) 1 calc GR . P . .
C88 C 0.2167(15) 0.700(3) 0.3161(13) 0.111(13) Uani 0.62(2) 1 d D U P . .
H88A H 0.2023 0.7459 0.2971 0.167 Uiso 0.62(2) 1 calc GR . P . .
H88B H 0.2422 0.7244 0.3328 0.167 Uiso 0.62(2) 1 calc GR . P . .
H88C H 0.2006 0.6818 0.3330 0.167 Uiso 0.62(2) 1 calc GR . P . .
C90 C 0.2636(12) 0.519(3) 0.2771(13) 0.097(10) Uani 0.62(2) 1 d D U P . .
H90A H 0.2537 0.4608 0.2827 0.146 Uiso 0.62(2) 1 calc GR . P . .
H90B H 0.2895 0.5117 0.2727 0.146 Uiso 0.62(2) 1 calc GR . P . .
H90C H 0.2445 0.5455 0.2532 0.146 Uiso 0.62(2) 1 calc GR . P . .
C91 C 0.2953(12) 0.642(4) 0.3024(15) 0.112(12) Uani 0.62(2) 1 d D U P . .
H91A H 0.2826 0.6721 0.2768 0.168 Uiso 0.62(2) 1 calc GR . P . .
H91B H 0.3194 0.6111 0.3014 0.168 Uiso 0.62(2) 1 calc GR . P . .
H91C H 0.3025 0.6876 0.3238 0.168 Uiso 0.62(2) 1 calc GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 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 122.99(13) . .
N1 Zn1 I1 105.4(5) . .
N1 Zn1 I2 107.7(5) . .
N20 Zn1 I1 109.3(5) 3_454 .
N20 Zn1 I2 106.1(6) 3_454 .
N20 Zn1 N1 103.8(7) 3_454 .
I3 Zn2 I4 117.7(2) . .
N2 Zn2 I3 109.1(5) . .
N2 Zn2 I4 109.9(5) . .
N7 Zn2 I3 113.5(5) . .
N7 Zn2 I4 104.1(5) . .
N7 Zn2 N2 101.2(6) . .
I3A Zn2A I4A 116.9(11) . .
N2 Zn2A I3A 104.3(11) . .
N2 Zn2A I4A 116.5(11) . .
N7 Zn2A I3A 100.8(11) . .
N7 Zn2A I4A 112.8(12) . .
N7 Zn2A N2 103.6(14) . .
I6 Zn3 I5 123.8(5) . .
N3 Zn3 I5 104.2(7) 3_445 .
N3 Zn3 I6 111.8(7) 3_445 .
N8 Zn3 I5 101.1(7) . .
N8 Zn3 I6 113.0(6) . .
N8 Zn3 N3 99.8(8) . 3_445
I6A Zn3A I5A 119.4(17) . .
N3 Zn3A I6A 105.7(16) 3_445 .
N3 Zn3A I5A 116.0(15) 3_445 .
N3 Zn3A N8 100.5(17) 3_445 .
N8 Zn3A I6A 105.6(11) . .
N8 Zn3A I5A 107.5(18) . .
I7 Zn4 I8 122.8(3) . .
N9 Zn4 I7 109.9(4) . .
N9 Zn4 I8 106.8(5) . .
N13 Zn4 I7 110.0(5) . .
N13 Zn4 I8 102.7(5) . .
N13 Zn4 N9 102.7(7) . .
I7A Zn4A I8A 125.9(17) . .
N9 Zn4A I7A 110.7(16) . .
N9 Zn4A I8A 100.4(16) . .
N13 Zn4A I7A 114.5(18) . .
N13 Zn4A I8A 96.3(15) . .
N13 Zn4A N9 107(2) . .
I9 Zn5 I10 117.88(10) . .
N14 Zn5 I9 108.2(5) . .
N14 Zn5 I10 110.4(4) . .
N14 Zn5 N21 104.1(6) . 3_455
N21 Zn5 I9 111.1(6) 3_455 .
N21 Zn5 I10 104.4(5) 3_455 .
I11 Zn6 I12 133.0(13) . .
N15 Zn6 I11 111.1(16) . .
N15 Zn6 I12 103.8(16) . .
N15 Zn6 N19 91.7(11) . .
N19 Zn6 I11 110.8(14) . .
N19 Zn6 I12 98.1(14) . .
I11A Zn6A I12A 119.6(4) . .
N15 Zn6A I11A 108.8(6) . .
N15 Zn6A I12A 108.7(6) . .
N19 Zn6A I11A 109.1(6) . .
N19 Zn6A I12A 108.2(7) . .
N19 Zn6A N15 100.7(7) . .
C1 N1 Zn1 123.5(15) . .
C1 N1 C5 119.5(18) . .
C5 N1 Zn1 115.5(13) . .
C6 N2 Zn2 118.7(14) . .
C6 N2 Zn2A 107.0(15) . .
C6 N2 C10 125.1(18) . .
C10 N2 Zn2 116.1(13) . .
C10 N2 Zn2A 127.7(15) . .
C11 N3 Zn3 125.8(14) . 3
C11 N3 Zn3A 118.0(15) . 3
C11 N3 C15 116.5(17) . .
C15 N3 Zn3 117.7(14) . 3
C15 N3 Zn3A 125.5(16) . 3
C16 N4 C17 116.6(17) . .
C18 N5 C17 117.9(19) . .
C16 N6 C18 112.9(17) . .
C19 N7 Zn2 129.6(16) . .
C19 N7 Zn2A 135.4(18) . .
C19 N7 C23 106(2) . .
C23 N7 Zn2 123.8(14) . .
C23 N7 Zn2A 115.2(15) . .
C24 N8 Zn3 116.8(14) . .
C24 N8 Zn3A 125.3(16) . .
C28 N8 Zn3 128.4(14) . .
C28 N8 Zn3A 120.2(16) . .
C28 N8 C24 114.1(18) . .
C29 N9 Zn4 121.9(12) . .
C29 N9 Zn4A 130.7(15) . .
C33 N9 Zn4 123.7(13) . .
C33 N9 Zn4A 114.5(15) . .
C33 N9 C29 114.2(16) . .
C34 N10 C35 111.2(16) . .
C35 N11 C36 114.4(17) . .
C36 N12 C34 113.9(16) . .
C37 N13 Zn4 121.5(14) . .
C37 N13 Zn4A 118.0(18) . .
C41 N13 Zn4 123.8(13) . .
C41 N13 Zn4A 127.3(17) . .
C41 N13 C37 114.5(18) . .
C42 N14 Zn5 127.5(12) . .
C46 N14 Zn5 119.4(13) . .
C46 N14 C42 113.0(15) . .
C47 N15 Zn6 113.8(15) . .
C47 N15 Zn6A 119.1(13) . .
C51 N15 Zn6 127.1(16) . .
C51 N15 Zn6A 121.7(13) . .
C51 N15 C47 119.0(17) . .
C53 N16 C52 114.3(15) . .
C53 N17 C54 112.3(14) . .
C54 N18 C52 116.9(15) . .
C55 N19 Zn6 122.4(16) . .
C55 N19 Zn6A 122.6(13) . .
C55 N19 C59 122.6(15) . .
C59 N19 Zn6 114.2(15) . .
C59 N19 Zn6A 114.2(12) . .
C60 N20 Zn1 111.5(14) . 3_546
C64 N20 Zn1 124.6(15) . 3_546
C64 N20 C60 124(2) . .
C65 N21 Zn5 121.3(13) . 3_545
C69 N21 Zn5 118.2(14) . 3_545
C69 N21 C65 119.4(17) . .
C71 N22 C70 115.8(14) . .
C72 N23 C71 116.3(15) . .
C70 N24 C72 117.4(16) . .
N1 C1 H1 117.9 . .
C2 C1 N1 124(2) . .
C2 C1 H1 117.9 . .
C1 C2 H2 119.1 . .
C1 C2 C3 122(2) . .
C3 C2 H2 119.1 . .
C2 C3 C4 117.0(18) . .
C2 C3 C16 123.0(17) . .
C4 C3 C16 119.9(18) . .
C3 C4 H4 121.8 . .
C5 C4 C3 116.3(18) . .
C5 C4 H4 121.8 . .
N1 C5 H5 119.8 . .
C4 C5 N1 120.5(19) . .
C4 C5 H5 119.8 . .
N2 C6 H6 122.5 . .
N2 C6 C7 115(2) . .
C7 C6 H6 122.5 . .
C6 C7 H7 119.5 . .
C8 C7 C6 121(2) . .
C8 C7 H7 119.5 . .
C7 C8 C9 116(2) . .
C7 C8 C17 122.9(19) . .
C17 C8 C9 120.6(19) . .
C8 C9 H9 121.8 . .
C10 C9 C8 116(2) . .
C10 C9 H9 121.8 . .
N2 C10 C9 126(2) . .
N2 C10 H10 117.2 . .
C9 C10 H10 117.2 . .
N3 C11 H11 118.3 . .
N3 C11 C12 123.3(19) . .
C12 C11 H11 118.3 . .
C11 C12 H12 119.9 . .
C13 C12 C11 120(2) . .
C13 C12 H12 119.9 . .
C12 C13 C14 119(2) . .
C12 C13 C18 123.0(19) . .
C14 C13 C18 117.7(18) . .
C13 C14 H14 120.3 . .
C13 C14 C15 119(2) . .
C15 C14 H14 120.3 . .
N3 C15 H15 119.4 . .
C14 C15 N3 121(2) . .
C14 C15 H15 119.4 . .
N4 C16 C3 117.1(16) . .
N6 C16 N4 125.9(18) . .
N6 C16 C3 116.9(18) . .
N4 C17 C8 117.1(17) . .
N5 C17 N4 121.8(19) . .
N5 C17 C8 121.2(19) . .
N5 C18 N6 124.7(19) . .
N5 C18 C13 122.0(17) . .
N6 C18 C13 113.1(17) . .
N7 C19 H19 112.3 . .
N7 C19 C20 135(3) . .
C20 C19 H19 112.3 . .
C19 C20 H20 122.3 . .
C19 C20 C21 115(2) . .
C21 C20 H20 122.3 . .
C20 C21 C22 112.5(19) . .
C20 C21 C34 125.3(19) . .
C22 C21 C34 122.2(18) . .
C21 C22 H22 123.7 . .
C23 C22 C21 113(2) . .
C23 C22 H22 123.7 . .
N7 C23 H23 117.2 . .
C22 C23 N7 126(3) . .
C22 C23 H23 117.2 . .
N8 C24 H24 119.1 . .
C25 C24 N8 121.8(18) . .
C25 C24 H24 119.1 . .
C24 C25 H25 121.0 . .
C24 C25 C26 118.0(18) . .
C26 C25 H25 121.0 . .
C25 C26 C35 116.5(15) . .
C27 C26 C25 115.6(19) . .
C27 C26 C35 126.2(18) . .
C26 C27 H27 122.5 . .
C28 C27 C26 115(2) . .
C28 C27 H27 122.5 . .
N8 C28 C27 131(2) . .
N8 C28 H28 114.3 . .
C27 C28 H28 114.3 . .
N9 C29 H29 118.3 . .
C30 C29 N9 123.5(19) . .
C30 C29 H29 118.3 . .
C29 C30 H30 120.6 . .
C31 C30 C29 119(2) . .
C31 C30 H30 120.6 . .
C30 C31 C32 117.2(18) . .
C30 C31 C36 119.2(17) . .
C32 C31 C36 123.5(16) . .
C31 C32 H32 119.8 . .
C33 C32 C31 120.5(17) . .
C33 C32 H32 119.8 . .
N9 C33 H33 117.4 . .
C32 C33 N9 125.3(18) . .
C32 C33 H33 117.4 . .
N10 C34 N12 128.0(16) . .
N10 C34 C21 116.4(16) . .
N12 C34 C21 115.4(16) . .
N10 C35 C26 115.4(16) . .
N11 C35 N10 125.9(18) . .
N11 C35 C26 118.4(17) . .
N11 C36 C31 116.1(17) . .
N12 C36 N11 126.4(18) . .
N12 C36 C31 117.5(16) . .
N13 C37 H37 118.4 . .
N13 C37 C38 123.2(19) . .
C38 C37 H37 118.4 . .
C37 C38 H38 120.9 . .
C39 C38 C37 118.2(19) . .
C39 C38 H38 120.9 . .
C38 C39 C52 118.0(18) . .
C40 C39 C38 118.8(19) . .
C40 C39 C52 123.2(17) . .
C39 C40 H40 119.3 . .
C39 C40 C41 121.5(19) . .
C41 C40 H40 119.3 . .
N13 C41 C40 123.4(17) . .
N13 C41 H41 118.3 . .
C40 C41 H41 118.3 . .
N14 C42 H42 115.7 . .
C43 C42 N14 128.5(16) . .
C43 C42 H42 115.7 . .
C42 C43 H43 121.3 . .
C42 C43 C44 117.4(17) . .
C44 C43 H43 121.3 . .
C43 C44 C53 121.8(17) . .
C45 C44 C43 118.6(16) . .
C45 C44 C53 119.5(17) . .
C44 C45 H45 118.9 . .
C44 C45 C46 122.2(18) . .
C46 C45 H45 118.9 . .
N14 C46 C45 120.2(19) . .
N14 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
N15 C47 H47 120.4 . .
C48 C47 N15 119.2(19) . .
C48 C47 H47 120.4 . .
C47 C48 H48 119.1 . .
C47 C48 C49 121.8(18) . .
C49 C48 H48 119.1 . .
C48 C49 C50 116.3(18) . .
C48 C49 C54 119.1(16) . .
C50 C49 C54 124.3(17) . .
C49 C50 H50 121.0 . .
C51 C50 C49 118.0(18) . .
C51 C50 H50 121.0 . .
N15 C51 C50 125.2(18) . .
N15 C51 H51 117.4 . .
C50 C51 H51 117.4 . .
N16 C52 C39 118.2(16) . .
N18 C52 N16 123.5(16) . .
N18 C52 C39 118.1(15) . .
N16 C53 N17 127.6(15) . .
N16 C53 C44 114.9(16) . .
N17 C53 C44 117.2(15) . .
N17 C54 C49 116.4(15) . .
N18 C54 N17 125.1(15) . .
N18 C54 C49 118.4(15) . .
N19 C55 H55 120.4 . .
N19 C55 C56 119.3(17) . .
C56 C55 H55 120.4 . .
C55 C56 H56 118.6 . .
C57 C56 C55 122.7(17) . .
C57 C56 H56 118.6 . .
C56 C57 C58 119.1(15) . .
C56 C57 C70 125.5(17) . .
C58 C57 C70 113.3(15) . .
C57 C58 H58 121.1 . .
C57 C58 C59 117.8(16) . .
C59 C58 H58 121.1 . .
N19 C59 C58 115.5(16) . .
N19 C59 H59 122.2 . .
C58 C59 H59 122.2 . .
N20 C60 H60 121.2 . .
N20 C60 C61 118(2) . .
C61 C60 H60 121.2 . .
C60 C61 H61 121.1 . .
C62 C61 C60 118(2) . .
C62 C61 H61 121.1 . .
C61 C62 C71 120.5(17) . .
C63 C62 C61 121.3(18) . .
C63 C62 C71 118.1(16) . .
C62 C63 H63 122.0 . .
C62 C63 C64 116.0(16) . .
C64 C63 H63 122.0 . .
N20 C64 C63 123.1(18) . .
N20 C64 H64 118.5 . .
C63 C64 H64 118.5 . .
N21 C65 H65 122.4 . .
N21 C65 C66 115.3(18) . .
C66 C65 H65 122.4 . .
C65 C66 H66 118.7 . .
C67 C66 C65 122.6(18) . .
C67 C66 H66 118.7 . .
C66 C67 C72 123.0(17) . .
C68 C67 C66 118.7(18) . .
C68 C67 C72 118.2(18) . .
C67 C68 H68 121.7 . .
C67 C68 C69 117(2) . .
C69 C68 H68 121.7 . .
N21 C69 C68 117(2) . .
N21 C69 H69 121.7 . .
C68 C69 H69 121.7 . .
N22 C70 C57 113.1(14) . .
N24 C70 N22 125.0(14) . .
N24 C70 C57 121.7(16) . .
N22 C71 N23 124.0(16) . .
N22 C71 C62 119.3(14) . .
N23 C71 C62 116.3(15) . .
N23 C72 N24 121.3(16) . .
N23 C72 C67 118.6(16) . .
N24 C72 C67 120.0(18) . .
C76 O1 O2 113.6(15) . .
C82 O2 O1 107(2) . .
C84 O3 C82 113.2(14) . .
C85 O4 C84 121.7(18) . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
C73 C74 H74 105.6 . .
C75 C74 C73 110(3) . .
C75 C74 H74 105.6 . .
C79 C74 C73 118(3) . .
C79 C74 H74 105.6 . .
C79 C74 C75 111(3) . .
C74 C75 H75 104.0 . .
C76 C75 C74 115(2) . .
C76 C75 H75 104.0 . .
C80 C75 C74 113(3) . .
C80 C75 H75 104.0 . .
C80 C75 C76 115(2) . .
O1 C76 C75 107.3(19) . .
O1 C76 C77 109.8(17) . .
O1 C76 C84 111.9(19) . .
C77 C76 C75 112(2) . .
C84 C76 C75 106.1(18) . .
C84 C76 C77 110.1(17) . .
C76 C77 H77 106.9 . .
C78 C77 C76 117.3(19) . .
C78 C77 H77 106.9 . .
C78 C77 C86 113(2) . .
C86 C77 C76 106(2) . .
C86 C77 H77 106.9 . .
C77 C78 H78A 109.7 . .
C77 C78 H78B 109.7 . .
C77 C78 C79 110(2) . .
H78A C78 H78B 108.2 . .
C79 C78 H78A 109.7 . .
C79 C78 H78B 109.7 . .
C74 C79 C78 113(2) . .
C74 C79 H79A 109.0 . .
C74 C79 H79B 109.0 . .
C78 C79 H79A 109.0 . .
C78 C79 H79B 109.0 . .
H79A C79 H79B 107.8 . .
C75 C80 H80A 109.0 . .
C75 C80 H80B 109.0 . .
C75 C80 C81 113(3) . .
H80A C80 H80B 107.8 . .
C81 C80 H80A 109.0 . .
C81 C80 H80B 109.0 . .
C80 C81 H81A 108.5 . .
C80 C81 H81B 108.5 . .
H81A C81 H81B 107.5 . .
C82 C81 C80 115(2) . .
C82 C81 H81A 108.5 . .
C82 C81 H81B 108.5 . .
O2 C82 O3 107.1(17) . .
O2 C82 C81 113(2) . .
O2 C82 C83 105(2) . .
C81 C82 O3 112(2) . .
C81 C82 C83 110(2) . .
C83 C82 O3 108.8(19) . .
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 . .
O3 C84 O4 106.4(17) . .
O3 C84 C76 116.0(17) . .
O3 C84 H84 106.9 . .
O4 C84 C76 113.2(17) . .
O4 C84 H84 106.9 . .
C76 C84 H84 106.9 . .
O4 C85 C86 117(2) . .
O5 C85 O4 117(2) . .
O5 C85 C86 125(2) . .
C77 C86 H86 104.9 . .
C77 C86 C87 115(3) . .
C85 C86 C77 115(2) . .
C85 C86 H86 104.9 . .
C85 C86 C87 111(3) . .
C87 C86 H86 104.9 . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C89 O6 C88 112(3) . .
C92 C89 O6 116(3) . .
C92 C89 C90 121(4) . .
C92 C89 C91 117(3) . .
C90 C89 O6 92(3) . .
C90 C89 C91 99(3) . .
C91 C89 O6 109(3) . .
C89 C92 H92A 109.5 . .
C89 C92 H92B 109.5 . .
C89 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
O6 C88 H88A 109.5 . .
O6 C88 H88B 109.5 . .
O6 C88 H88C 109.5 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C89 C91 H91A 109.5 . .
C89 C91 H91B 109.5 . .
C89 C91 H91C 109.5 . .
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 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 2.576(3) .
Zn1 I2 2.528(3) .
Zn1 N1 2.119(15) .
Zn1 N20 2.080(18) 3_454
Zn2 I3 2.537(4) .
Zn2 I4 2.586(5) .
Zn2 N2 2.169(15) .
Zn2 N7 2.050(18) .
Zn2A I3A 2.53(2) .
Zn2A I4A 2.56(3) .
Zn2A N2 2.10(3) .
Zn2A N7 2.04(3) .
Zn3 I5 2.560(9) .
Zn3 I6 2.550(9) .
Zn3 N3 2.087(18) 3_445
Zn3 N8 2.058(19) .
Zn3A I6A 2.55(3) .
Zn3A I5A 2.57(3) .
Zn3A N3 2.00(4) 3_445
Zn3A N8 2.12(4) .
Zn4 I7 2.528(6) .
Zn4 I8 2.558(4) .
Zn4 N9 2.097(17) .
Zn4 N13 2.026(19) .
Zn4A I7A 2.49(4) .
Zn4A I8A 2.60(3) .
Zn4A N9 2.05(5) .
Zn4A N13 1.97(5) .
Zn5 I9 2.558(3) .
Zn5 I10 2.572(3) .
Zn5 N14 1.975(15) .
Zn5 N21 2.071(16) 3_455
Zn6 I11 2.52(4) .
Zn6 I12 2.58(4) .
Zn6 N15 2.10(4) .
Zn6 N19 2.31(3) .
Zn6A I11A 2.545(12) .
Zn6A I12A 2.573(10) .
Zn6A N15 2.084(18) .
Zn6A N19 2.031(16) .
N1 C1 1.30(3) .
N1 C5 1.39(2) .
N2 C6 1.27(3) .
N2 C10 1.28(3) .
N3 Zn3 2.087(18) 3
N3 Zn3A 2.00(4) 3
N3 C11 1.30(2) .
N3 C15 1.40(3) .
N4 C16 1.31(3) .
N4 C17 1.37(3) .
N5 C17 1.31(3) .
N5 C18 1.28(3) .
N6 C16 1.31(2) .
N6 C18 1.41(2) .
N7 C19 1.23(2) .
N7 C23 1.38(2) .
N8 C24 1.40(2) .
N8 C28 1.27(2) .
N9 C29 1.38(3) .
N9 C33 1.33(2) .
N10 C34 1.30(2) .
N10 C35 1.38(2) .
N11 C35 1.31(2) .
N11 C36 1.35(2) .
N12 C34 1.36(2) .
N12 C36 1.27(2) .
N13 C37 1.38(3) .
N13 C41 1.31(2) .
N14 C42 1.43(2) .
N14 C46 1.39(3) .
N15 C47 1.40(3) .
N15 C51 1.28(3) .
N16 C52 1.37(2) .
N16 C53 1.32(2) .
N17 C53 1.38(2) .
N17 C54 1.38(2) .
N18 C52 1.37(2) .
N18 C54 1.31(2) .
N19 C55 1.32(2) .
N19 C59 1.38(3) .
N20 Zn1 2.080(18) 3_546
N20 C60 1.34(3) .
N20 C64 1.25(3) .
N21 Zn5 2.071(16) 3_545
N21 C65 1.37(2) .
N21 C69 1.29(3) .
N22 C70 1.36(2) .
N22 C71 1.33(2) .
N23 C71 1.38(2) .
N23 C72 1.34(3) .
N24 C70 1.29(2) .
N24 C72 1.40(2) .
C1 H1 0.9500 .
C1 C2 1.28(3) .
C2 H2 0.9500 .
C2 C3 1.37(3) .
C3 C4 1.47(2) .
C3 C16 1.50(3) .
C4 H4 0.9500 .
C4 C5 1.38(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C6 C7 1.49(3) .
C7 H7 0.9500 .
C7 C8 1.36(3) .
C8 C9 1.47(3) .
C8 C17 1.47(3) .
C9 H9 0.9500 .
C9 C10 1.32(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C11 C12 1.40(3) .
C12 H12 0.9500 .
C12 C13 1.34(3) .
C13 C14 1.37(3) .
C13 C18 1.52(3) .
C14 H14 0.9500 .
C14 C15 1.39(3) .
C15 H15 0.9500 .
C19 H19 0.9500 .
C19 C20 1.32(3) .
C20 H20 0.9500 .
C20 C21 1.42(3) .
C21 C22 1.49(3) .
C21 C34 1.51(2) .
C22 H22 0.9500 .
C22 C23 1.31(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C24 C25 1.36(3) .
C25 H25 0.9500 .
C25 C26 1.46(3) .
C26 C27 1.43(3) .
C26 C35 1.47(3) .
C27 H27 0.9500 .
C27 C28 1.31(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.37(3) .
C30 H30 0.9500 .
C30 C31 1.35(3) .
C31 C32 1.41(3) .
C31 C36 1.50(2) .
C32 H32 0.9500 .
C32 C33 1.30(3) .
C33 H33 0.9500 .
C37 H37 0.9500 .
C37 C38 1.43(3) .
C38 H38 0.9500 .
C38 C39 1.39(3) .
C39 C40 1.28(3) .
C39 C52 1.46(3) .
C40 H40 0.9500 .
C40 C41 1.46(3) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C42 C43 1.33(3) .
C43 H43 0.9500 .
C43 C44 1.43(3) .
C44 C45 1.35(3) .
C44 C53 1.51(2) .
C45 H45 0.9500 .
C45 C46 1.47(3) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C47 C48 1.37(3) .
C48 H48 0.9500 .
C48 C49 1.40(2) .
C49 C50 1.42(2) .
C49 C54 1.45(2) .
C50 H50 0.9500 .
C50 C51 1.38(3) .
C51 H51 0.9500 .
C55 H55 0.9500 .
C55 C56 1.43(2) .
C56 H56 0.9500 .
C56 C57 1.27(2) .
C57 C58 1.43(3) .
C57 C70 1.517(19) .
C58 H58 0.9500 .
C58 C59 1.48(3) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C60 C61 1.50(3) .
C61 H61 0.9500 .
C61 C62 1.43(3) .
C62 C63 1.35(3) .
C62 C71 1.48(2) .
C63 H63 0.9500 .
C63 C64 1.51(2) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C65 C66 1.47(2) .
C66 H66 0.9500 .
C66 C67 1.30(3) .
C67 C68 1.30(3) .
C67 C72 1.46(2) .
C68 H68 0.9500 .
C68 C69 1.52(2) .
C69 H69 0.9500 .
O1 O2 1.46(3) .
O1 C76 1.40(2) .
O2 C82 1.38(3) .
O3 C82 1.52(2) .
O3 C84 1.33(2) .
O4 C84 1.45(3) .
O4 C85 1.36(3) .
O5 C85 1.23(3) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C73 C74 1.63(6) .
C74 H74 1.0000 .
C74 C75 1.62(4) .
C74 C79 1.54(4) .
C75 H75 1.0000 .
C75 C76 1.61(4) .
C75 C80 1.52(4) .
C76 C77 1.56(3) .
C76 C84 1.54(3) .
C77 H77 1.0000 .
C77 C78 1.44(3) .
C77 C86 1.48(4) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C78 C79 1.66(3) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C80 C81 1.69(3) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C81 C82 1.42(4) .
C82 C83 1.46(4) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84 1.0000 .
C85 C86 1.46(4) .
C86 H86 1.0000 .
C86 C87 1.59(3) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
O6 C89 1.56(4) .
O6 C88 1.59(4) .
C89 C92 1.43(3) .
C89 C90 1.43(3) .
C89 C91 1.45(3) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
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 175(2) .
Zn1 N1 C5 C4 -169.7(15) .
Zn1 N20 C60 C61 175(3) 3_546
Zn1 N20 C64 C63 -173.6(15) 3_546
Zn2 N2 C6 C7 -176.3(17) .
Zn2 N2 C10 C9 -178(2) .
Zn2 N7 C19 C20 -176(3) .
Zn2 N7 C23 C22 -153(3) .
Zn2A N2 C6 C7 -177(2) .
Zn2A N2 C10 C9 -176(2) .
Zn2A N7 C19 C20 -161(3) .
Zn2A N7 C23 C22 -163(4) .
Zn3 N3 C11 C12 176.5(17) 3
Zn3 N3 C15 C14 -178.9(18) 3
Zn3 N8 C24 C25 -177.5(16) .
Zn3 N8 C28 C27 174(2) .
Zn3A N3 C11 C12 172(2) 3
Zn3A N3 C15 C14 -174(2) 3
Zn3A N8 C24 C25 -175.8(19) .
Zn3A N8 C28 C27 171(3) .
Zn4 N9 C29 C30 177(2) .
Zn4 N9 C33 C32 -178.3(16) .
Zn4 N13 C37 C38 -169.4(17) .
Zn4 N13 C41 C40 171.2(13) .
Zn4A N9 C29 C30 -179(3) .
Zn4A N9 C33 C32 180(2) .
Zn4A N13 C37 C38 -180(2) .
Zn4A N13 C41 C40 -177.7(18) .
Zn5 N14 C42 C43 -179.9(16) .
Zn5 N14 C46 C45 -178.9(16) .
Zn5 N21 C65 C66 -170(2) 3_545
Zn5 N21 C69 C68 -163.8(19) 3_545
Zn6 N15 C47 C48 176.1(19) .
Zn6 N15 C51 C50 -174.4(18) .
Zn6 N19 C55 C56 -179.3(15) .
Zn6 N19 C59 C58 174.7(19) .
Zn6A N15 C47 C48 -177.5(16) .
Zn6A N15 C51 C50 178.8(15) .
Zn6A N19 C55 C56 -177.8(12) .
Zn6A N19 C59 C58 173.3(17) .
N1 C1 C2 C3 -10(5) .
N2 C6 C7 C8 -8(4) .
N3 C11 C12 C13 9(4) .
N7 C19 C20 C21 -13(6) .
N8 C24 C25 C26 -13(3) .
N9 C29 C30 C31 3(4) .
N13 C37 C38 C39 -1(4) .
N14 C42 C43 C44 -2(3) .
N15 C47 C48 C49 3(3) .
N19 C55 C56 C57 -10(3) .
N20 C60 C61 C62 1(5) .
N21 C65 C66 C67 -18(4) .
C1 N1 C5 C4 -3(3) .
C1 C2 C3 C4 4(4) .
C1 C2 C3 C16 -171(2) .
C2 C3 C4 C5 1(3) .
C2 C3 C16 N4 -24(3) .
C2 C3 C16 N6 153(2) .
C3 C4 C5 N1 -2(3) .
C4 C3 C16 N4 161.8(18) .
C4 C3 C16 N6 -21(3) .
C5 N1 C1 C2 10(4) .
C6 N2 C10 C9 -1(4) .
C6 C7 C8 C9 4(3) .
C6 C7 C8 C17 -176(2) .
C7 C8 C9 C10 2(3) .
C7 C8 C17 N4 -178(2) .
C7 C8 C17 N5 3(3) .
C8 C9 C10 N2 -4(4) .
C9 C8 C17 N4 2(3) .
C9 C8 C17 N5 -178(2) .
C10 N2 C6 C7 7(4) .
C11 N3 C15 C14 3(3) .
C11 C12 C13 C14 -8(3) .
C11 C12 C13 C18 -179.8(19) .
C12 C13 C14 C15 6(3) .
C12 C13 C18 N5 -176(2) .
C12 C13 C18 N6 -1(3) .
C13 C14 C15 N3 -3(4) .
C14 C13 C18 N5 13(3) .
C14 C13 C18 N6 -172.8(18) .
C15 N3 C11 C12 -6(3) .
C16 N4 C17 N5 5(3) .
C16 N4 C17 C8 -174.3(18) .
C16 N6 C18 N5 -1(3) .
C16 N6 C18 C13 -175.2(15) .
C16 C3 C4 C5 176.4(17) .
C17 N4 C16 N6 -5(3) .
C17 N4 C16 C3 171.8(17) .
C17 N5 C18 N6 2(3) .
C17 N5 C18 C13 175.8(18) .
C17 C8 C9 C10 -178(2) .
C18 N5 C17 N4 -4(3) .
C18 N5 C17 C8 175.5(19) .
C18 N6 C16 N4 2(3) .
C18 N6 C16 C3 -174.2(15) .
C18 C13 C14 C15 177.9(19) .
C19 N7 C23 C22 35(5) .
C19 C20 C21 C22 3(4) .
C19 C20 C21 C34 -175(3) .
C20 C21 C22 C23 21(5) .
C20 C21 C34 N10 15(3) .
C20 C21 C34 N12 -170(2) .
C21 C22 C23 N7 -44(6) .
C22 C21 C34 N10 -164(3) .
C22 C21 C34 N12 12(3) .
C23 N7 C19 C20 -3(6) .
C24 N8 C28 C27 -16(4) .
C24 C25 C26 C27 16(3) .
C24 C25 C26 C35 -177.5(19) .
C25 C26 C27 C28 -18(3) .
C25 C26 C35 N10 -156.0(18) .
C25 C26 C35 N11 29(3) .
C26 C27 C28 N8 21(4) .
C27 C26 C35 N10 8(3) .
C27 C26 C35 N11 -167(2) .
C28 N8 C24 C25 12(3) .
C29 N9 C33 C32 7(3) .
C29 C30 C31 C32 2(4) .
C29 C30 C31 C36 178(2) .
C30 C31 C32 C33 -3(3) .
C30 C31 C36 N11 -148(2) .
C30 C31 C36 N12 28(3) .
C31 C32 C33 N9 -2(3) .
C32 C31 C36 N11 27(3) .
C32 C31 C36 N12 -156(2) .
C33 N9 C29 C30 -8(4) .
C34 N10 C35 N11 -2(3) .
C34 N10 C35 C26 -177.4(16) .
C34 N12 C36 N11 -2(3) .
C34 N12 C36 C31 -178.1(16) .
C34 C21 C22 C23 -161(3) .
C35 N10 C34 N12 4(3) .
C35 N10 C34 C21 178.8(17) .
C35 N11 C36 N12 3(3) .
C35 N11 C36 C31 179.3(16) .
C35 C26 C27 C28 177(2) .
C36 N11 C35 N10 -1(3) .
C36 N11 C35 C26 174.2(16) .
C36 N12 C34 N10 -2(3) .
C36 N12 C34 C21 -176.9(18) .
C36 C31 C32 C33 -178.9(19) .
C37 N13 C41 C40 -3(3) .
C37 C38 C39 C40 -4(3) .
C37 C38 C39 C52 174.7(19) .
C38 C39 C40 C41 6(3) .
C38 C39 C52 N16 15(3) .
C38 C39 C52 N18 -159.7(17) .
C39 C40 C41 N13 -3(3) .
C40 C39 C52 N16 -166.2(18) .
C40 C39 C52 N18 19(3) .
C41 N13 C37 C38 5(3) .
C42 N14 C46 C45 -2(3) .
C42 C43 C44 C45 -1(3) .
C42 C43 C44 C53 -177.8(17) .
C43 C44 C45 C46 3(3) .
C43 C44 C53 N16 178.0(15) .
C43 C44 C53 N17 -7(2) .
C44 C45 C46 N14 -1(4) .
C45 C44 C53 N16 2(2) .
C45 C44 C53 N17 176.5(17) .
C46 N14 C42 C43 4(3) .
C47 N15 C51 C50 3(3) .
C47 C48 C49 C50 -6(3) .
C47 C48 C49 C54 179.3(18) .
C48 C49 C50 C51 7(3) .
C48 C49 C54 N17 171.0(17) .
C48 C49 C54 N18 -12(2) .
C49 C50 C51 N15 -6(3) .
C50 C49 C54 N17 -3(2) .
C50 C49 C54 N18 173.5(16) .
C51 N15 C47 C48 -1(3) .
C52 N16 C53 N17 2(2) .
C52 N16 C53 C44 176.6(14) .
C52 N18 C54 N17 -6(2) .
C52 N18 C54 C49 178.2(14) .
C52 C39 C40 C41 -172.6(16) .
C53 N16 C52 N18 -1(2) .
C53 N16 C52 C39 -174.9(15) .
C53 N17 C54 N18 7(2) .
C53 N17 C54 C49 -176.8(13) .
C53 C44 C45 C46 179.1(19) .
C54 N17 C53 N16 -5(2) .
C54 N17 C53 C44 -179.4(14) .
C54 N18 C52 N16 2(2) .
C54 N18 C52 C39 176.4(15) .
C54 C49 C50 C51 -178.8(17) .
C55 N19 C59 C58 -15(3) .
C55 C56 C57 C58 12(3) .
C55 C56 C57 C70 174.1(16) .
C56 C57 C58 C59 -15(3) .
C56 C57 C70 N22 -9(2) .
C56 C57 C70 N24 165.4(17) .
C57 C58 C59 N19 17(3) .
C58 C57 C70 N22 154.3(17) .
C58 C57 C70 N24 -31(2) .
C59 N19 C55 C56 12(3) .
C60 N20 C64 C63 7(4) .
C60 C61 C62 C63 2(5) .
C60 C61 C62 C71 -175(3) .
C61 C62 C63 C64 -1(3) .
C61 C62 C71 N22 168(3) .
C61 C62 C71 N23 -19(3) .
C62 C63 C64 N20 -4(3) .
C63 C62 C71 N22 -8(3) .
C63 C62 C71 N23 164.6(18) .
C64 N20 C60 C61 -6(5) .
C65 N21 C69 C68 28(4) .
C65 C66 C67 C68 9(5) .
C65 C66 C67 C72 -172(2) .
C66 C67 C68 C69 18(4) .
C66 C67 C72 N23 178(2) .
C66 C67 C72 N24 1(3) .
C67 C68 C69 N21 -38(4) .
C68 C67 C72 N23 -3(3) .
C68 C67 C72 N24 -180(2) .
C69 N21 C65 C66 -3(4) .
C70 N22 C71 N23 3(3) .
C70 N22 C71 C62 175.5(16) .
C70 N24 C72 N23 2(3) .
C70 N24 C72 C67 178.9(17) .
C70 C57 C58 C59 -180(2) .
C71 N22 C70 N24 -2(3) .
C71 N22 C70 C57 172.0(15) .
C71 N23 C72 N24 -1(3) .
C71 N23 C72 C67 -177.9(16) .
C71 C62 C63 C64 175.6(17) .
C72 N23 C71 N22 -2(3) .
C72 N23 C71 C62 -174.3(17) .
C72 N24 C70 N22 0(3) .
C72 N24 C70 C57 -174.0(15) .
C72 C67 C68 C69 -162(2) .
O1 O2 C82 O3 -73(2) .
O1 O2 C82 C81 51(2) .
O1 O2 C82 C83 171.2(18) .
O1 C76 C77 C78 169(2) .
O1 C76 C77 C86 -65(2) .
O1 C76 C84 O3 -48(3) .
O1 C76 C84 O4 76(2) .
O2 O1 C76 C75 -106(2) .
O2 O1 C76 C77 133(2) .
O2 O1 C76 C84 10(3) .
O4 C85 C86 C77 42(3) .
O4 C85 C86 C87 175(2) .
O5 C85 C86 C77 -148(2) .
O5 C85 C86 C87 -16(3) .
C73 C74 C75 C76 177(3) .
C73 C74 C75 C80 -48(4) .
C73 C74 C79 C78 -179(3) .
C74 C75 C76 O1 -162(2) .
C74 C75 C76 C77 -41(3) .
C74 C75 C76 C84 79(2) .
C74 C75 C80 C81 -164(2) .
C75 C74 C79 C78 -51(4) .
C75 C76 C77 C78 50(3) .
C75 C76 C77 C86 176(2) .
C75 C76 C84 O3 69(2) .
C75 C76 C84 O4 -167.6(17) .
C75 C80 C81 C82 53(3) .
C76 O1 O2 C82 48(2) .
C76 C75 C80 C81 -29(3) .
C76 C77 C78 C79 -56(3) .
C76 C77 C86 C85 -57(2) .
C76 C77 C86 C87 173(2) .
C77 C76 C84 O3 -170.2(19) .
C77 C76 C84 O4 -47(2) .
C77 C78 C79 C74 57(4) .
C78 C77 C86 C85 72(3) .
C78 C77 C86 C87 -58(3) .
C79 C74 C75 C76 45(3) .
C79 C74 C75 C80 179(3) .
C80 C75 C76 O1 64(3) .
C80 C75 C76 C77 -175(2) .
C80 C75 C76 C84 -55(3) .
C80 C81 C82 O2 -97(3) .
C80 C81 C82 O3 24(3) .
C80 C81 C82 C83 146(2) .
C82 O3 C84 O4 -104(2) .
C82 O3 C84 C76 23(3) .
C84 O3 C82 O2 36(3) .
C84 O3 C82 C81 -89(2) .
C84 O3 C82 C83 149(2) .
C84 O4 C85 O5 162.2(18) .
C84 O4 C85 C86 -28(3) .
C84 C76 C77 C78 -68(3) .
C84 C76 C77 C86 59(2) .
C85 O4 C84 O3 159.7(16) .
C85 O4 C84 C76 31(2) .
C86 C77 C78 C79 -179(2) .
C88 O6 C89 C92 64(4) .
C88 O6 C89 C90 -170(3) .
C88 O6 C89 C91 -70(4) .
