#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:53:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236079.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_7236079
loop_
_publ_author_name
'Tehrani, Alireza Azhdari'
'Abedi, Sedigheh'
'Morsali, Ali'
'Wang, Jun'
'Junk, Peter C.'
_publ_section_title
;
 Urea-containing metal-organic frameworks as heterogeneous organocatalysts
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20408
_journal_paper_doi               10.1039/C5TA03835A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C80 H56 N12 O20 Zn4, C3 H7 N O'
_chemical_formula_sum            'C83 H63 N13 O21 Zn4'
_chemical_formula_weight         1839.94
_chemical_name_systematic        TMU-18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2015-01-04 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.30(3)
_cell_angle_beta                 114.19(3)
_cell_angle_gamma                102.88(3)
_cell_formula_units_Z            2
_cell_length_a                   21.179(4)
_cell_length_b                   22.560(5)
_cell_length_c                   23.138(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9012(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56317
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.620
_diffrn_reflns_theta_min         1.010
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.983
_exptl_transmission_factor_min   0.951
_platon_squeeze_details
;
 Spek, A.L. (1990), Acta Cryst. A46, C-34
;
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         28137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0688
_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)+(0.0988P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12614
_reflns_number_total             28137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta03835a2.cif
_cod_data_source_block           TMU-18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9013(4)
_cod_database_code               7236079
_shelxl_version_number           2014/6
_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   0.983
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C78(0.5) H78(0.5) C77(0.5) H77(0.5) C79(0.5) H79(0.5) C80(0.5)
 H80(0.5) C84(0.5) H84(0.5) C83(0.5) H83(0.5) C81(0.5) H81(0.5) C82(0.5)
 H82(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N7(H7), C58(H58), C72(H72), N8(H8), C71(H71), N1(H1), C64(H64), C59(H59),
 C22(H22), C52(H52), C61(H61), C13(H13), N5(H5), C21(H21), N4(H4), C33(H33),
 C62(H62), C34(H34), C55(H55), C11(H11), C56(H56), C65(H65), C51(H51), C14(H14),
  N2(H2), C10(H10A), N3(H3), C37(H37), C18(H18), C19(H19), C41(H41), N6(H6),
 C70(H70), C36(H36), C48(H48), C49(H49), C68(H68), C26(H26), C4(H4A), C7(H7A),
 C67(H67), C74(H74), C43(H43), C3(H3A), C40(H40), C85(H85), C28(H28), C6(H6A),
 C75(H75), C69(H69), C25(H25), C44(H44), C29(H29), C78(H78), C77(H77), C79(H79),
  C80(H80), C84(H84), C83(H83), C81(H81), C82(H82)
3.b Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C86(H86A,H86B,H86C)
;
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61874(3) 0.53357(2) 0.90577(3) 0.05141(17) Uani 1 1 d . . . .
Zn2 Zn 0.61114(3) 0.41066(2) 0.81483(3) 0.05220(17) Uani 1 1 d . . . .
Zn4 Zn 0.64148(3) 0.94091(2) 0.31592(3) 0.05179(17) Uani 1 1 d . . . .
Zn3 Zn 0.59214(3) 1.00521(2) 0.40618(3) 0.05260(17) Uani 1 1 d . . . .
O12 O 0.72481(18) 0.45167(17) 0.87306(17) 0.0692(10) Uani 1 1 d . . . .
O17 O 0.50199(18) 0.39463(15) 0.77639(16) 0.0672(10) Uani 1 1 d . . . .
O5 O 0.66539(19) 0.89720(15) 0.38486(16) 0.0660(9) Uani 1 1 d . . . .
O14 O 1.48477(18) 0.93977(15) 1.34166(16) 0.0674(10) Uani 1 1 d . . . .
O16 O 0.50669(18) 0.49236(17) 0.83646(17) 0.0738(10) Uani 1 1 d . . . .
O1 O 0.6348(2) 0.57794(16) 0.84487(17) 0.0733(10) Uani 1 1 d . . . .
O7 O 0.60411(19) 0.37666(14) 0.88584(16) 0.0640(9) Uani 1 1 d . . . .
O15 O 1.53077(18) 0.88978(15) 1.28121(17) 0.0693(10) Uani 1 1 d . . . .
O19 O -0.29441(18) 0.05491(16) 0.44731(19) 0.0764(11) Uani 1 1 d . . . .
O4 O 0.61882(18) 0.94018(15) 0.44878(16) 0.0613(9) Uani 1 1 d . . . .
O20 O -0.25441(18) 0.01184(16) 0.37718(17) 0.0714(10) Uani 1 1 d . . . .
O11 O 0.72577(18) 0.53871(16) 0.94542(17) 0.0753(11) Uani 1 1 d . . . .
O6 O 0.5972(2) 0.46738(15) 0.94693(17) 0.0700(10) Uani 1 1 d . . . .
O9 O 0.6112(2) 0.00111(16) 1.26841(17) 0.0752(11) Uani 1 1 d . . . .
O10 O 0.5764(2) 0.05121(16) 1.33922(18) 0.0792(11) Uani 1 1 d . . . .
O2 O 0.6207(2) 0.48069(16) 0.77421(17) 0.0718(10) Uani 1 1 d . . . .
N11 N 0.6029(2) 0.33381(18) 0.7393(2) 0.0547(10) Uani 1 1 d . . . .
N9 N 0.6294(2) 0.61227(18) 0.98188(19) 0.0537(10) Uani 1 1 d . . . .
N12 N 0.5873(3) 0.0738(2) 0.4800(2) 0.0632(12) Uani 1 1 d . . . .
O13 O 1.1095(2) 0.7214(2) 1.1255(2) 0.1222(19) Uani 1 1 d . . . .
N10 N 0.6462(2) 0.87228(19) 1.2430(2) 0.0597(11) Uani 1 1 d . . . .
O21 O 1.1614(2) 0.5887(2) 0.9768(2) 0.1138(17) Uani 1 1 d . . . .
C63 C 0.6403(3) 0.7169(2) 1.0856(2) 0.0567(13) Uani 1 1 d . . . .
N7 N 1.0695(2) 0.6264(2) 1.0299(3) 0.106(2) Uani 1 1 d . . . .
H7 H 1.0854 0.6045 1.0050 0.127 Uiso 1 1 calc R . . .
C73 C 0.5940(3) 0.2305(2) 0.6356(3) 0.0598(14) Uani 1 1 d . . . .
C58 C 1.3932(3) 0.7868(2) 1.1892(2) 0.0610(14) Uani 1 1 d . . . .
H58 H 1.4353 0.7817 1.1862 0.073 Uiso 1 1 calc R . . .
O18 O 0.1173(2) 0.2311(2) 0.5924(3) 0.142(2) Uani 1 1 d . . . .
C16 C 0.5939(3) 0.4083(2) 0.9330(2) 0.0534(13) Uani 1 1 d . . . .
C72 C 0.5310(3) 0.2309(2) 0.6393(3) 0.0653(15) Uani 1 1 d . . . .
H72 H 0.4840 0.1959 0.6069 0.078 Uiso 1 1 calc R . . .
N8 N 1.1918(2) 0.6931(2) 1.0944(2) 0.0966(18) Uani 1 1 d . . . .
H8 H 1.1941 0.6626 1.0634 0.116 Uiso 1 1 calc R . . .
C17 C 0.5779(3) 0.3754(2) 0.9750(2) 0.0526(12) Uani 1 1 d . . . .
C71 C 0.5377(3) 0.2839(2) 0.6917(3) 0.0672(15) Uani 1 1 d . . . .
H71 H 0.4940 0.2847 0.6938 0.081 Uiso 1 1 calc R . . .
O3 O 0.6641(3) 0.7508(2) 0.6437(3) 0.132(2) Uani 1 1 d . . . .
N1 N 0.5338(3) 0.2863(2) 1.0985(3) 0.1040(19) Uani 1 1 d . . . .
H1 H 0.5140 0.3058 1.1208 0.125 Uiso 1 1 calc R . . .
C31 C 0.4702(3) 0.4319(2) 0.7918(2) 0.0614(14) Uani 1 1 d . . . .
C54 C 1.2610(3) 0.7454(3) 1.1453(3) 0.0762(17) Uani 1 1 d . . . .
C64 C 0.6367(3) 0.6563(2) 1.0920(2) 0.0695(16) Uani 1 1 d . . . .
H64 H 0.6380 0.6504 1.1316 0.083 Uiso 1 1 calc R . . .
C59 C 1.3237(3) 0.7384(2) 1.1444(3) 0.0659(15) Uani 1 1 d . . . .
H59 H 1.3184 0.6991 1.1118 0.079 Uiso 1 1 calc R . . .
C66 C 0.6433(3) 0.7707(2) 1.1403(3) 0.0646(15) Uani 1 1 d . . . .
C22 C 0.5630(3) 0.4061(2) 1.0256(3) 0.0628(14) Uani 1 1 d . . . .
H22 H 0.5614 0.4490 1.0320 0.075 Uiso 1 1 calc R . . .
C52 C 0.8788(3) 0.5072(3) 0.9264(3) 0.085(2) Uani 1 1 d . . . .
H52 H 0.8526 0.4647 0.8893 0.102 Uiso 1 1 calc R . . .
O8 O 0.5755(4) 0.1994(2) 1.0837(3) 0.150(2) Uani 1 1 d . . . .
C32 C 0.3890(3) 0.4071(2) 0.7588(3) 0.0654(15) Uani 1 1 d . . . .
C61 C 0.6357(3) 0.6713(2) 0.9782(3) 0.0671(15) Uani 1 1 d . . . .
H61 H 0.6357 0.6766 0.9389 0.080 Uiso 1 1 calc R . . .
C13 C 0.6907(3) 0.8098(3) 0.4482(3) 0.0743(16) Uani 1 1 d . . . .
H13 H 0.6989 0.8048 0.4101 0.089 Uiso 1 1 calc R . . .
C12 C 0.6665(3) 0.8591(2) 0.4691(2) 0.0623(14) Uani 1 1 d . . . .
N5 N 0.1560(2) 0.3373(2) 0.6663(3) 0.121(2) Uani 1 1 d . . . .
H5 H 0.1391 0.3674 0.6798 0.145 Uiso 1 1 calc R . . .
C46 C 0.7571(3) 0.5074(2) 0.9215(3) 0.0607(14) Uani 1 1 d . . . .
C21 C 0.5505(3) 0.3770(2) 1.0663(3) 0.0722(16) Uani 1 1 d . . . .
H21 H 0.5419 0.4003 1.1012 0.087 Uiso 1 1 calc R . . .
C47 C 0.8389(3) 0.5376(2) 0.9512(3) 0.0676(15) Uani 1 1 d . . . .
C57 C 1.4024(3) 0.8442(2) 1.2397(3) 0.0643(14) Uani 1 1 d . . . .
N4 N 0.7047(3) 0.7269(3) 0.5654(3) 0.1089(19) Uani 1 1 d . . . .
H4 H 0.7260 0.7017 0.5510 0.131 Uiso 1 1 calc R . . .
C45 C -0.2450(3) 0.0560(2) 0.4309(3) 0.0646(14) Uani 1 1 d . . . .
C33 C 0.3440(3) 0.3442(2) 0.7058(3) 0.0744(17) Uani 1 1 d . . . .
H33 H 0.3676 0.3173 0.6910 0.089 Uiso 1 1 calc R . . .
C76 C 0.5902(3) 0.1755(3) 0.5801(3) 0.0691(16) Uani 1 1 d . . . .
C62 C 0.6423(3) 0.7255(2) 1.0298(3) 0.0713(16) Uani 1 1 d . . . .
H62 H 0.6481 0.7671 1.0263 0.086 Uiso 1 1 calc R . . .
C34 C 0.2682(3) 0.3193(3) 0.6743(3) 0.090(2) Uani 1 1 d . . . .
H34 H 0.2401 0.2762 0.6382 0.108 Uiso 1 1 calc R . . .
C55 C 1.2675(3) 0.8021(3) 1.1938(3) 0.0826(19) Uani 1 1 d . . . .
H55 H 1.2247 0.8079 1.1945 0.099 Uiso 1 1 calc R . . .
C11 C 0.6580(3) 0.8646(3) 0.5271(3) 0.0767(16) Uani 1 1 d . . . .
H11 H 0.6433 0.8991 0.5440 0.092 Uiso 1 1 calc R . . .
C60 C 1.4783(3) 0.8947(2) 1.2916(2) 0.0552(12) Uani 1 1 d . . . .
C42 C -0.1729(3) 0.1100(3) 0.4740(3) 0.0775(17) Uani 1 1 d . . . .
C15 C 0.6499(3) 0.9026(2) 0.4318(2) 0.0564(13) Uani 1 1 d . . . .
C20 C 0.5502(3) 0.3138(3) 1.0579(3) 0.0786(17) Uani 1 1 d . . . .
C56 C 1.3373(3) 0.8489(2) 1.2400(3) 0.0714(16) Uani 1 1 d . . . .
H56 H 1.3424 0.8868 1.2743 0.086 Uiso 1 1 calc R . . .
C65 C 0.6312(3) 0.6051(2) 1.0390(3) 0.0654(14) Uani 1 1 d . . . .
H65 H 0.6286 0.5638 1.0428 0.078 Uiso 1 1 calc R . . .
C27 C 0.5727(3) 0.0875(3) 1.2546(3) 0.0713(15) Uani 1 1 d . . . .
C51 C 0.9522(3) 0.5360(3) 0.9530(3) 0.095(2) Uani 1 1 d . . . .
H51 H 0.9767 0.5130 0.9346 0.114 Uiso 1 1 calc R . . .
C14 C 0.7031(4) 0.7675(3) 0.4816(3) 0.092(2) Uani 1 1 d . . . .
H14 H 0.7189 0.7336 0.4655 0.111 Uiso 1 1 calc R . . .
N2 N 0.5309(4) 0.2205(3) 1.1586(3) 0.124(2) Uani 1 1 d . . . .
H2 H 0.5106 0.2462 1.1739 0.149 Uiso 1 1 calc R . . .
C10 C 0.6697(4) 0.8238(3) 0.5602(3) 0.089(2) Uani 1 1 d . . . .
H10A H 0.6622 0.8291 0.5987 0.107 Uiso 1 1 calc R . . .
C30 C 0.5860(3) 0.0431(2) 1.2883(3) 0.0641(14) Uani 1 1 d . . . .
N3 N 0.6977(3) 0.6618(3) 0.6257(3) 0.113(2) Uani 1 1 d . . . .
H3 H 0.7169 0.6414 0.6033 0.136 Uiso 1 1 calc R . . .
C35 C 0.2322(3) 0.3575(3) 0.6951(3) 0.089(2) Uani 1 1 d . . . .
C50 C 0.9951(3) 0.5997(3) 1.0077(3) 0.090(2) Uani 1 1 d . . . .
C37 C 0.3509(3) 0.4448(3) 0.7787(3) 0.089(2) Uani 1 1 d . . . .
H37 H 0.3790 0.4878 0.8150 0.107 Uiso 1 1 calc R . . .
C18 C 0.5760(3) 0.3113(2) 0.9659(3) 0.0714(16) Uani 1 1 d . . . .
H18 H 0.5835 0.2878 0.9302 0.086 Uiso 1 1 calc R . . .
C19 C 0.5638(3) 0.2811(2) 1.0061(3) 0.0798(18) Uani 1 1 d . . . .
H19 H 0.5644 0.2379 0.9991 0.096 Uiso 1 1 calc R . . .
C41 C -0.1104(3) 0.1116(3) 0.4664(3) 0.094(2) Uani 1 1 d . . . .
H41 H -0.1151 0.0752 0.4307 0.113 Uiso 1 1 calc R . . .
N6 N 0.0346(3) 0.2712(3) 0.6083(3) 0.155(3) Uani 1 1 d . . . .
H6 H 0.0320 0.3066 0.6332 0.186 Uiso 1 1 calc R . . .
C1 C 0.6348(3) 0.5427(2) 0.7935(3) 0.0626(14) Uani 1 1 d . . . .
C70 C 0.6168(5) 0.7572(3) 1.1834(3) 0.126(3) Uani 1 1 d . . . .
H70 H 0.5982 0.7130 1.1793 0.151 Uiso 1 1 calc R . . .
C23 C 0.5455(4) 0.2293(3) 1.1085(4) 0.106(2) Uani 1 1 d . . . .
C36 C 0.2765(3) 0.4217(3) 0.7479(3) 0.099(2) Uani 1 1 d . . . .
H36 H 0.2529 0.4491 0.7619 0.119 Uiso 1 1 calc R . . .
C53 C 1.1228(3) 0.6831(3) 1.0864(3) 0.098(2) Uani 1 1 d . . . .
C48 C 0.8821(3) 0.6013(3) 1.0063(3) 0.096(2) Uani 1 1 d . . . .
H48 H 0.8571 0.6240 1.0242 0.116 Uiso 1 1 calc R . . .
C9 C 0.6930(4) 0.7734(3) 0.5374(3) 0.0848(18) Uani 1 1 d . . . .
C49 C 0.9565(3) 0.6314(3) 1.0346(3) 0.105(2) Uani 1 1 d . . . .
H49 H 0.9829 0.6735 1.0723 0.126 Uiso 1 1 calc R . . .
C68 C 0.6666(4) 0.8842(3) 1.2001(3) 0.115(3) Uani 1 1 d . . . .
H68 H 0.6806 0.9282 1.2025 0.138 Uiso 1 1 calc R . . .
C5 C 0.6831(4) 0.6357(3) 0.6677(3) 0.092(2) Uani 1 1 d . . . .
C2 C 0.6519(3) 0.5747(3) 0.7507(3) 0.0723(16) Uani 1 1 d . . . .
C26 C 0.5824(4) 0.0837(3) 1.1982(3) 0.095(2) Uani 1 1 d . . . .
H26 H 0.5978 0.0499 1.1812 0.114 Uiso 1 1 calc R . . .
C4 C 0.6763(4) 0.6711(3) 0.7231(3) 0.105(2) Uani 1 1 d . . . .
H4A H 0.6827 0.7165 0.7339 0.126 Uiso 1 1 calc R . . .
C7 C 0.6578(4) 0.5386(3) 0.6938(3) 0.0861(19) Uani 1 1 d . . . .
H7A H 0.6512 0.4932 0.6832 0.103 Uiso 1 1 calc R . . .
C67 C 0.6688(5) 0.8350(3) 1.1509(3) 0.123(3) Uani 1 1 d . . . .
H67 H 0.6890 0.8471 1.1239 0.148 Uiso 1 1 calc R . . .
C74 C 0.6587(3) 0.2821(3) 0.6822(3) 0.110(3) Uani 1 1 d . . . .
H74 H 0.7027 0.2835 0.6797 0.132 Uiso 1 1 calc R . . .
N13 N 1.1721(4) 0.5056(4) 0.9087(3) 0.156(3) Uani 1 1 d . . . .
C39 C -0.0350(3) 0.2151(3) 0.5606(4) 0.112(3) Uani 1 1 d . . . .
C8 C 0.6863(5) 0.7159(3) 0.6138(3) 0.106(2) Uani 1 1 d . . . .
C43 C -0.1613(3) 0.1644(3) 0.5308(4) 0.120(3) Uani 1 1 d . . . .
H43 H -0.2011 0.1651 0.5397 0.144 Uiso 1 1 calc R . . .
C3 C 0.6606(4) 0.6403(3) 0.7608(3) 0.095(2) Uani 1 1 d . . . .
H3A H 0.6549 0.6653 0.7971 0.114 Uiso 1 1 calc R . . .
C40 C -0.0420(3) 0.1638(3) 0.5084(4) 0.112(3) Uani 1 1 d . . . .
H40 H -0.0010 0.1638 0.5012 0.135 Uiso 1 1 calc R . . .
C85 C 1.1934(5) 0.5587(4) 0.9601(4) 0.118(3) Uani 1 1 d . . . .
H85 H 1.2458 0.5775 0.9909 0.142 Uiso 1 1 calc R . . .
C38 C 0.1024(3) 0.2749(3) 0.6183(4) 0.121(3) Uani 1 1 d . . . .
C24 C 0.5451(4) 0.1749(3) 1.1879(3) 0.104(2) Uani 1 1 d . . . .
C28 C 0.5466(4) 0.1366(3) 1.2755(3) 0.103(2) Uani 1 1 d . . . .
H28 H 0.5359 0.1391 1.3119 0.123 Uiso 1 1 calc R . . .
C6 C 0.6724(4) 0.5677(3) 0.6558(3) 0.109(2) Uani 1 1 d . . . .
H6A H 0.6760 0.5421 0.6183 0.131 Uiso 1 1 calc R . . .
C75 C 0.6622(3) 0.3331(3) 0.7335(3) 0.090(2) Uani 1 1 d . . . .
H75 H 0.7087 0.3687 0.7657 0.108 Uiso 1 1 calc R . . .
C69 C 0.6182(4) 0.8098(3) 1.2326(3) 0.102(2) Uani 1 1 d . . . .
H69 H 0.5978 0.7998 1.2602 0.122 Uiso 1 1 calc R . . .
C25 C 0.5711(4) 0.1259(3) 1.1659(3) 0.115(3) Uani 1 1 d . . . .
H25 H 0.5805 0.1223 1.1287 0.138 Uiso 1 1 calc R . . .
C44 C -0.0946(3) 0.2145(3) 0.5715(4) 0.139(3) Uani 1 1 d . . . .
H44 H -0.0881 0.2504 0.6088 0.167 Uiso 1 1 calc R . . .
C29 C 0.5365(5) 0.1795(4) 1.2464(4) 0.133(3) Uani 1 1 d . . . .
H29 H 0.5230 0.2142 1.2651 0.160 Uiso 1 1 calc R . . .
C87 C 1.2159(5) 0.4688(5) 0.8932(4) 0.168(4) Uani 1 1 d . . . .
H87A H 1.2356 0.4860 0.8668 0.253 Uiso 1 1 calc GR . . .
H87B H 1.1840 0.4217 0.8660 0.253 Uiso 1 1 calc GR . . .
H87C H 1.2575 0.4741 0.9365 0.253 Uiso 1 1 calc GR . . .
C78 C 0.6417(6) 0.0947(5) 0.5461(5) 0.067(3) Uani 0.5 1 d . P A 1
H78 H 0.6784 0.0755 0.5566 0.080 Uiso 0.5 1 calc R P A 1
C77 C 0.6446(6) 0.1439(5) 0.5989(6) 0.077(3) Uani 0.5 1 d . P A 1
H77 H 0.6807 0.1567 0.6458 0.092 Uiso 0.5 1 calc R P A 1
C86 C 1.0849(5) 0.4695(5) 0.8623(5) 0.219(5) Uani 1 1 d . . . .
H86A H 1.0613 0.4821 0.8897 0.328 Uiso 1 1 calc GR . . .
H86B H 1.0717 0.4214 0.8452 0.328 Uiso 1 1 calc GR . . .
H86C H 1.0673 0.4825 0.8231 0.328 Uiso 1 1 calc GR . . .
C79 C 0.5326(6) 0.0905(5) 0.4705(6) 0.074(4) Uani 0.5 1 d . P A 1
H79 H 0.4876 0.0641 0.4279 0.088 Uiso 0.5 1 calc R P A 1
C80 C 0.5310(6) 0.1437(6) 0.5159(6) 0.073(4) Uani 0.5 1 d . P A 1
H80 H 0.4896 0.1570 0.5021 0.088 Uiso 0.5 1 calc R P A 1
C84 C 0.6281(6) 0.1919(5) 0.5413(5) 0.064(3) Uani 0.5 1 d . P A 2
H84 H 0.6535 0.2364 0.5499 0.077 Uiso 0.5 1 calc R P A 2
C83 C 0.6242(7) 0.1396(6) 0.4930(6) 0.086(4) Uani 0.5 1 d . P A 2
H83 H 0.6474 0.1478 0.4669 0.103 Uiso 0.5 1 calc R P A 2
C81 C 0.5457(9) 0.1127(6) 0.5547(9) 0.110(6) Uani 0.5 1 d . P A 2
H81 H 0.5083 0.1005 0.5666 0.132 Uiso 0.5 1 calc R P A 2
C82 C 0.5545(9) 0.0661(5) 0.5112(6) 0.081(4) Uani 0.5 1 d . P A 2
H82 H 0.5319 0.0216 0.5044 0.097 Uiso 0.5 1 calc R P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O16 Zn1 Zn2 80.46(10) . .
O1 Zn1 Zn2 88.96(9) . .
O1 Zn1 O16 89.28(15) . .
O1 Zn1 O11 89.12(15) . .
O1 Zn1 O6 165.10(12) . .
O1 Zn1 N9 100.25(15) . .
O11 Zn1 Zn2 75.00(10) . .
O11 Zn1 O16 155.42(12) . .
O11 Zn1 O6 89.28(15) . .
O11 Zn1 N9 100.77(14) . .
O6 Zn1 Zn2 76.32(8) . .
O6 Zn1 O16 86.05(16) . .
O6 Zn1 N9 94.60(14) . .
N9 Zn1 Zn2 169.88(12) . .
N9 Zn1 O16 103.64(15) . .
O12 Zn2 Zn1 84.21(10) . .
O12 Zn2 O2 86.24(15) . .
O17 Zn2 Zn1 79.24(9) . .
O17 Zn2 O12 163.45(12) . .
O17 Zn2 O7 86.74(14) . .
O17 Zn2 O2 88.71(15) . .
O17 Zn2 N11 98.69(14) . .
O7 Zn2 Zn1 83.53(8) . .
O7 Zn2 O12 91.09(14) . .
O7 Zn2 O2 154.60(12) . .
O2 Zn2 Zn1 71.06(9) . .
N11 Zn2 Zn1 169.32(12) . .
N11 Zn2 O12 97.64(14) . .
N11 Zn2 O7 106.89(14) . .
N11 Zn2 O2 98.50(14) . .
O5 Zn4 Zn3 78.70(9) . .
O5 Zn4 O15 86.45(15) . 1_454
O15 Zn4 Zn3 68.45(9) 1_454 .
O20 Zn4 Zn3 90.65(10) 1_665 .
O20 Zn4 O5 89.11(14) 1_665 .
O20 Zn4 O15 159.09(12) 1_665 1_454
O9 Zn4 Zn3 83.92(9) 1_564 .
O9 Zn4 O5 162.47(12) 1_564 .
O9 Zn4 O15 89.29(15) 1_564 1_454
O9 Zn4 O20 88.83(15) 1_564 1_665
O9 Zn4 N10 101.44(15) 1_564 1_554
N10 Zn4 Zn3 161.95(12) 1_554 .
N10 Zn4 O5 95.83(15) 1_554 .
N10 Zn4 O15 94.21(15) 1_554 1_454
N10 Zn4 O20 106.57(16) 1_554 1_665
O14 Zn3 Zn4 91.94(9) 1_454 .
O14 Zn3 O19 162.06(12) 1_454 1_665
O14 Zn3 O10 88.43(16) 1_454 1_564
O14 Zn3 N12 104.65(16) 1_454 1_565
O19 Zn3 Zn4 70.15(10) 1_665 .
O4 Zn3 Zn4 82.04(8) . .
O4 Zn3 O14 91.09(14) . 1_454
O4 Zn3 O19 87.52(15) . 1_665
O4 Zn3 O10 158.46(12) . 1_564
O4 Zn3 N12 103.54(17) . 1_565
O10 Zn3 Zn4 76.45(9) 1_564 .
O10 Zn3 O19 86.38(16) 1_564 1_665
N12 Zn3 Zn4 162.25(13) 1_565 .
N12 Zn3 O19 93.05(17) 1_565 1_665
N12 Zn3 O10 97.41(17) 1_565 1_564
C46 O12 Zn2 120.8(3) . .
C31 O17 Zn2 130.4(3) . .
C15 O5 Zn4 128.6(3) . .
C60 O14 Zn3 112.2(3) . 1_656
C31 O16 Zn1 125.7(3) . .
C1 O1 Zn1 116.5(3) . .
C16 O7 Zn2 122.7(3) . .
C60 O15 Zn4 141.7(3) . 1_656
C45 O19 Zn3 139.8(3) . 1_445
C15 O4 Zn3 124.3(3) . .
C45 O20 Zn4 115.1(3) . 1_445
C46 O11 Zn1 132.5(3) . .
C16 O6 Zn1 132.3(3) . .
C30 O9 Zn4 123.7(3) . 1_546
C30 O10 Zn3 132.5(3) . 1_546
C1 O2 Zn2 137.3(3) . .
C71 N11 Zn2 122.2(3) . .
C75 N11 Zn2 120.3(3) . .
C75 N11 C71 117.4(4) . .
C61 N9 Zn1 122.4(3) . .
C61 N9 C65 118.5(4) . .
C65 N9 Zn1 119.1(3) . .
C78 N12 Zn3 117.4(5) . 1_545
C79 N12 Zn3 124.9(6) . 1_545
C79 N12 C78 116.8(7) . .
C83 N12 Zn3 114.2(5) . 1_545
C82 N12 Zn3 129.8(6) . 1_545
C82 N12 C83 115.9(7) . .
C68 N10 Zn4 124.9(3) . 1_556
C68 N10 C69 117.0(4) . .
C69 N10 Zn4 117.6(3) . 1_556
C64 C63 C66 118.7(4) . .
C62 C63 C64 119.9(4) . .
C62 C63 C66 121.4(4) . .
C50 N7 H7 115.9 . .
C50 N7 C53 128.2(5) . .
C53 N7 H7 115.9 . .
C72 C73 C76 120.9(4) . .
C74 C73 C72 118.1(4) . .
C74 C73 C76 121.0(4) . .
C59 C58 H58 120.1 . .
C59 C58 C57 119.9(4) . .
C57 C58 H58 120.1 . .
O7 C16 C17 118.7(4) . .
O6 C16 O7 124.0(5) . .
O6 C16 C17 117.3(4) . .
C73 C72 H72 120.8 . .
C73 C72 C71 118.4(4) . .
C71 C72 H72 120.8 . .
C54 N8 H8 115.2 . .
C53 N8 H8 115.2 . .
C53 N8 C54 129.6(5) . .
C22 C17 C16 121.8(4) . .
C22 C17 C18 116.3(5) . .
C18 C17 C16 122.0(4) . .
N11 C71 C72 122.9(4) . .
N11 C71 H71 118.6 . .
C72 C71 H71 118.6 . .
C20 N1 H1 116.7 . .
C20 N1 C23 126.6(5) . .
C23 N1 H1 116.7 . .
O17 C31 O16 122.6(5) . .
O17 C31 C32 120.0(4) . .
O16 C31 C32 117.5(4) . .
C59 C54 N8 116.2(4) . .
C59 C54 C55 120.3(5) . .
C55 C54 N8 123.5(4) . .
C63 C64 H64 120.9 . .
C65 C64 C63 118.3(4) . .
C65 C64 H64 120.9 . .
C58 C59 C54 121.6(4) . .
C58 C59 H59 119.2 . .
C54 C59 H59 119.2 . .
C70 C66 C63 121.0(4) . .
C67 C66 C63 123.3(5) . .
C67 C66 C70 115.6(4) . .
C17 C22 H22 118.9 . .
C21 C22 C17 122.2(4) . .
C21 C22 H22 118.9 . .
C47 C52 H52 118.9 . .
C51 C52 H52 118.9 . .
C51 C52 C47 122.2(5) . .
C33 C32 C31 122.0(4) . .
C33 C32 C37 115.8(5) . .
C37 C32 C31 122.2(5) . .
N9 C61 H61 118.5 . .
N9 C61 C62 122.9(4) . .
C62 C61 H61 118.5 . .
C12 C13 H13 119.3 . .
C12 C13 C14 121.4(5) . .
C14 C13 H13 119.3 . .
C13 C12 C11 115.9(5) . .
C13 C12 C15 121.8(4) . .
C11 C12 C15 122.4(4) . .
C35 N5 H5 116.2 . .
C35 N5 C38 127.6(5) . .
C38 N5 H5 116.2 . .
O12 C46 O11 125.1(5) . .
O12 C46 C47 115.9(4) . .
O11 C46 C47 119.0(4) . .
C22 C21 H21 119.4 . .
C22 C21 C20 121.1(5) . .
C20 C21 H21 119.4 . .
C52 C47 C46 123.2(4) . .
C52 C47 C48 115.3(5) . .
C48 C47 C46 121.4(4) . .
C58 C57 C60 120.1(4) . .
C56 C57 C58 116.9(5) . .
C56 C57 C60 123.0(4) . .
C9 N4 H4 116.6 . .
C9 N4 C8 126.8(5) . .
C8 N4 H4 116.6 . .
O19 C45 O20 123.6(4) . .
O19 C45 C42 119.2(4) . .
O20 C45 C42 117.1(4) . .
C32 C33 H33 118.2 . .
C34 C33 C32 123.5(4) . .
C34 C33 H33 118.2 . .
C77 C76 C73 119.0(6) . .
C80 C76 C73 123.3(6) . .
C80 C76 C77 116.2(7) . .
C84 C76 C73 119.1(6) . .
C81 C76 C73 124.4(7) . .
C81 C76 C84 115.6(8) . .
C63 C62 C61 118.3(4) . .
C63 C62 H62 120.9 . .
C61 C62 H62 120.9 . .
C33 C34 H34 120.2 . .
C33 C34 C35 119.5(5) . .
C35 C34 H34 120.2 . .
C54 C55 H55 121.2 . .
C56 C55 C54 117.7(5) . .
C56 C55 H55 121.2 . .
C12 C11 H11 118.2 . .
C10 C11 C12 123.6(5) . .
C10 C11 H11 118.2 . .
O14 C60 C57 117.7(4) . .
O15 C60 O14 125.0(4) . .
O15 C60 C57 117.2(4) . .
C41 C42 C45 124.1(5) . .
C41 C42 C43 115.9(5) . .
C43 C42 C45 119.9(5) . .
O5 C15 O4 125.8(5) . .
O5 C15 C12 117.0(4) . .
O4 C15 C12 117.2(4) . .
N1 C20 C21 118.0(5) . .
N1 C20 C19 124.2(5) . .
C21 C20 C19 117.7(5) . .
C57 C56 H56 118.2 . .
C55 C56 C57 123.6(5) . .
C55 C56 H56 118.2 . .
N9 C65 C64 122.0(4) . .
N9 C65 H65 119.0 . .
C64 C65 H65 119.0 . .
C26 C27 C30 122.5(5) . .
C26 C27 C28 115.7(5) . .
C28 C27 C30 121.8(5) . .
C52 C51 H51 118.9 . .
C52 C51 C50 122.3(5) . .
C50 C51 H51 118.9 . .
C13 C14 H14 119.3 . .
C9 C14 C13 121.4(5) . .
C9 C14 H14 119.3 . .
C23 N2 H2 116.7 . .
C23 N2 C24 126.5(5) . .
C24 N2 H2 116.7 . .
C11 C10 H10A 120.3 . .
C11 C10 C9 119.4(5) . .
C9 C10 H10A 120.3 . .
O9 C30 C27 119.0(4) . .
O10 C30 O9 123.3(5) . .
O10 C30 C27 117.5(4) . .
C5 N3 H3 115.9 . .
C5 N3 C8 128.1(5) . .
C8 N3 H3 115.9 . .
N5 C35 C34 124.2(5) . .
N5 C35 C36 117.8(5) . .
C34 C35 C36 118.0(5) . .
N7 C50 C51 118.3(5) . .
N7 C50 C49 124.8(5) . .
C51 C50 C49 116.9(5) . .
C32 C37 H37 119.1 . .
C36 C37 C32 121.8(5) . .
C36 C37 H37 119.1 . .
C17 C18 H18 118.7 . .
C19 C18 C17 122.5(4) . .
C19 C18 H18 118.7 . .
C20 C19 H19 120.0 . .
C18 C19 C20 120.0(5) . .
C18 C19 H19 120.0 . .
C42 C41 H41 118.5 . .
C40 C41 C42 123.0(5) . .
C40 C41 H41 118.5 . .
C39 N6 H6 116.7 . .
C38 N6 H6 116.7 . .
C38 N6 C39 126.6(5) . .
O1 C1 O2 125.2(5) . .
O1 C1 C2 117.9(4) . .
O2 C1 C2 116.9(4) . .
C66 C70 H70 120.6 . .
C66 C70 C69 118.8(5) . .
C69 C70 H70 120.6 . .
O8 C23 N1 123.7(6) . .
O8 C23 N2 124.6(6) . .
N2 C23 N1 110.7(5) . .
C35 C36 H36 119.3 . .
C37 C36 C35 121.4(5) . .
C37 C36 H36 119.3 . .
O13 C53 N7 124.4(5) . .
O13 C53 N8 123.6(5) . .
N8 C53 N7 112.0(5) . .
C47 C48 H48 118.1 . .
C49 C48 C47 123.8(5) . .
C49 C48 H48 118.1 . .
N4 C9 C10 125.2(5) . .
C14 C9 N4 116.4(5) . .
C14 C9 C10 118.4(6) . .
C50 C49 H49 120.3 . .
C48 C49 C50 119.4(5) . .
C48 C49 H49 120.3 . .
N10 C68 H68 118.8 . .
N10 C68 C67 122.5(5) . .
C67 C68 H68 118.8 . .
N3 C5 C4 124.1(5) . .
N3 C5 C6 120.0(5) . .
C4 C5 C6 116.0(5) . .
C7 C2 C1 121.1(5) . .
C3 C2 C1 123.4(5) . .
C3 C2 C7 115.4(5) . .
C27 C26 H26 118.2 . .
C25 C26 C27 123.5(5) . .
C25 C26 H26 118.2 . .
C5 C4 H4A 120.3 . .
C3 C4 C5 119.3(5) . .
C3 C4 H4A 120.3 . .
C2 C7 H7A 119.8 . .
C6 C7 C2 120.4(5) . .
C6 C7 H7A 119.8 . .
C66 C67 C68 122.0(5) . .
C66 C67 H67 119.0 . .
C68 C67 H67 119.0 . .
C73 C74 H74 119.5 . .
C73 C74 C75 121.0(5) . .
C75 C74 H74 119.5 . .
C85 N13 C87 129.3(8) . .
C85 N13 C86 114.2(7) . .
C87 N13 C86 115.8(7) . .
C40 C39 N6 122.5(5) . .
C40 C39 C44 120.8(5) . .
C44 C39 N6 116.7(5) . .
O3 C8 N4 124.2(6) . .
O3 C8 N3 123.1(6) . .
N3 C8 N4 112.7(6) . .
C42 C43 H43 119.7 . .
C44 C43 C42 120.6(5) . .
C44 C43 H43 119.7 . .
C2 C3 H3A 117.4 . .
C4 C3 C2 125.2(5) . .
C4 C3 H3A 117.4 . .
C41 C40 H40 120.9 . .
C39 C40 C41 118.3(5) . .
C39 C40 H40 120.9 . .
O21 C85 N13 132.7(8) . .
O21 C85 H85 113.7 . .
N13 C85 H85 113.7 . .
O18 C38 N5 123.0(5) . .
O18 C38 N6 126.2(6) . .
N6 C38 N5 110.8(5) . .
N2 C24 C25 124.9(5) . .
N2 C24 C29 118.4(5) . .
C25 C24 C29 116.6(6) . .
C27 C28 H28 118.7 . .
C29 C28 C27 122.5(5) . .
C29 C28 H28 118.7 . .
C5 C6 H6A 118.1 . .
C7 C6 C5 123.8(5) . .
C7 C6 H6A 118.1 . .
N11 C75 C74 122.1(5) . .
N11 C75 H75 118.9 . .
C74 C75 H75 118.9 . .
N10 C69 C70 123.7(6) . .
N10 C69 H69 118.2 . .
C70 C69 H69 118.2 . .
C26 C25 C24 119.8(5) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C39 C44 H44 119.3 . .
C43 C44 C39 121.4(5) . .
C43 C44 H44 119.3 . .
C24 C29 H29 119.2 . .
C28 C29 C24 121.6(6) . .
C28 C29 H29 119.2 . .
N13 C87 H87A 109.5 . .
N13 C87 H87B 109.5 . .
N13 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
N12 C78 H78 119.6 . .
N12 C78 C77 120.8(9) . .
C77 C78 H78 119.6 . .
C76 C77 H77 121.1 . .
C78 C77 C76 117.8(9) . .
C78 C77 H77 121.1 . .
N13 C86 H86A 109.5 . .
N13 C86 H86B 109.5 . .
N13 C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N12 C79 H79 116.7 . .
N12 C79 C80 126.6(10) . .
C80 C79 H79 116.7 . .
C76 C80 C79 117.5(10) . .
C76 C80 H80 121.3 . .
C79 C80 H80 121.3 . .
C76 C84 H84 122.0 . .
C83 C84 C76 116.0(9) . .
C83 C84 H84 122.0 . .
N12 C83 H83 118.7 . .
C84 C83 N12 122.6(10) . .
C84 C83 H83 118.7 . .
C76 C81 H81 120.7 . .
C76 C81 C82 118.7(11) . .
C82 C81 H81 120.7 . .
N12 C82 C81 128.4(11) . .
N12 C82 H82 115.8 . .
C81 C82 H82 115.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn2 2.9305(13) .
Zn1 O16 2.044(3) .
Zn1 O1 2.022(3) .
Zn1 O11 2.029(3) .
Zn1 O6 2.037(3) .
Zn1 N9 2.037(3) .
Zn2 O12 2.039(3) .
Zn2 O17 2.010(3) .
Zn2 O7 2.031(3) .
Zn2 O2 2.053(3) .
Zn2 N11 2.027(3) .
Zn4 Zn3 2.9023(10) .
Zn4 O5 2.041(3) .
Zn4 O15 2.058(3) 1_454
Zn4 O20 2.025(4) 1_665
Zn4 O9 2.016(4) 1_564
Zn4 N10 2.020(3) 1_554
Zn3 O14 2.034(3) 1_454
Zn3 O19 2.073(3) 1_665
Zn3 O4 2.030(3) .
Zn3 O10 2.041(4) 1_564
Zn3 N12 2.035(3) 1_565
O12 C46 1.244(5) .
O17 C31 1.256(5) .
O5 C15 1.242(5) .
O14 Zn3 2.034(3) 1_656
O14 C60 1.258(5) .
O16 C31 1.287(5) .
O1 C1 1.243(5) .
O7 C16 1.265(5) .
O15 Zn4 2.058(3) 1_656
O15 C60 1.251(5) .
O19 Zn3 2.073(3) 1_445
O19 C45 1.248(5) .
O4 C15 1.261(5) .
O20 Zn4 2.025(4) 1_445
O20 C45 1.278(5) .
O11 C46 1.245(5) .
O6 C16 1.264(5) .
O9 Zn4 2.016(4) 1_546
O9 C30 1.261(5) .
O10 Zn3 2.041(4) 1_546
O10 C30 1.251(5) .
O2 C1 1.273(5) .
N11 C71 1.340(6) .
N11 C75 1.318(5) .
N9 C61 1.336(6) .
N9 C65 1.360(6) .
N12 Zn3 2.035(3) 1_545
N12 C78 1.350(10) .
N12 C79 1.250(11) .
N12 C83 1.399(12) .
N12 C82 1.207(11) .
O13 C53 1.245(6) .
N10 Zn4 2.020(3) 1_556
N10 C68 1.298(6) .
N10 C69 1.315(7) .
O21 C85 1.160(7) .
C63 C64 1.403(6) .
C63 C66 1.473(6) .
C63 C62 1.370(6) .
N7 H7 0.8800 .
N7 C50 1.364(6) .
N7 C53 1.372(7) .
C73 C72 1.373(6) .
C73 C76 1.492(6) .
C73 C74 1.346(7) .
C58 H58 0.9500 .
C58 C59 1.367(6) .
C58 C57 1.409(6) .
O18 C38 1.190(6) .
C16 C17 1.466(6) .
C72 H72 0.9500 .
C72 C71 1.393(6) .
N8 H8 0.8800 .
N8 C54 1.417(6) .
N8 C53 1.354(6) .
C17 C22 1.387(6) .
C17 C18 1.394(6) .
C71 H71 0.9500 .
O3 C8 1.211(7) .
N1 H1 0.8800 .
N1 C20 1.368(6) .
N1 C23 1.420(7) .
C31 C32 1.458(7) .
C54 C59 1.380(6) .
C54 C55 1.397(7) .
C64 H64 0.9500 .
C64 C65 1.388(6) .
C59 H59 0.9500 .
C66 C70 1.395(7) .
C66 C67 1.344(7) .
C22 H22 0.9500 .
C22 C21 1.357(6) .
C52 H52 0.9500 .
C52 C47 1.400(6) .
C52 C51 1.332(7) .
O8 C23 1.213(7) .
C32 C33 1.395(6) .
C32 C37 1.411(6) .
C61 H61 0.9500 .
C61 C62 1.398(6) .
C13 H13 0.9500 .
C13 C12 1.380(6) .
C13 C14 1.381(7) .
C12 C11 1.404(6) .
C12 C15 1.478(7) .
N5 H5 0.8800 .
N5 C35 1.373(6) .
N5 C38 1.391(7) .
C46 C47 1.480(7) .
C21 H21 0.9500 .
C21 C20 1.385(7) .
C47 C48 1.421(7) .
C57 C60 1.484(7) .
C57 C56 1.407(6) .
N4 H4 0.8800 .
N4 C9 1.389(7) .
N4 C8 1.390(7) .
C45 C42 1.446(7) .
C33 H33 0.9500 .
C33 C34 1.359(7) .
C76 C77 1.463(11) .
C76 C80 1.343(12) .
C76 C84 1.490(10) .
C76 C81 1.324(12) .
C62 H62 0.9500 .
C34 H34 0.9500 .
C34 C35 1.390(7) .
C55 H55 0.9500 .
C55 C56 1.364(7) .
C11 H11 0.9500 .
C11 C10 1.348(7) .
C42 C41 1.400(7) .
C42 C43 1.429(7) .
C20 C19 1.405(6) .
C56 H56 0.9500 .
C65 H65 0.9500 .
C27 C30 1.430(7) .
C27 C26 1.386(7) .
C27 C28 1.405(7) .
C51 H51 0.9500 .
C51 C50 1.417(7) .
C14 H14 0.9500 .
C14 C9 1.370(7) .
N2 H2 0.8800 .
N2 C23 1.365(7) .
N2 C24 1.397(7) .
C10 H10A 0.9500 .
C10 C9 1.400(7) .
N3 H3 0.8800 .
N3 C5 1.364(7) .
N3 C8 1.368(7) .
C35 C36 1.413(7) .
C50 C49 1.418(7) .
C37 H37 0.9500 .
C37 C36 1.335(7) .
C18 H18 0.9500 .
C18 C19 1.359(7) .
C19 H19 0.9500 .
C41 H41 0.9500 .
C41 C40 1.381(7) .
N6 H6 0.8800 .
N6 C39 1.447(7) .
N6 C38 1.337(7) .
C1 C2 1.481(7) .
C70 H70 0.9500 .
C70 C69 1.397(7) .
C36 H36 0.9500 .
C48 H48 0.9500 .
C48 C49 1.347(7) .
C49 H49 0.9500 .
C68 H68 0.9500 .
C68 C67 1.390(6) .
C5 C4 1.401(7) .
C5 C6 1.432(8) .
C2 C7 1.423(6) .
C2 C3 1.393(7) .
C26 H26 0.9500 .
C26 C25 1.360(8) .
C4 H4A 0.9500 .
C4 C3 1.345(7) .
C7 H7A 0.9500 .
C7 C6 1.318(7) .
C67 H67 0.9500 .
C74 H74 0.9500 .
C74 C75 1.382(6) .
N13 C85 1.273(8) .
N13 C87 1.463(8) .
N13 C86 1.571(10) .
C39 C40 1.363(7) .
C39 C44 1.384(7) .
C43 H43 0.9500 .
C43 C44 1.339(7) .
C3 H3A 0.9500 .
C40 H40 0.9500 .
C85 H85 0.9500 .
C24 C25 1.409(7) .
C24 C29 1.419(8) .
C28 H28 0.9500 .
C28 C29 1.325(8) .
C6 H6A 0.9500 .
C75 H75 0.9500 .
C69 H69 0.9500 .
C25 H25 0.9500 .
C44 H44 0.9500 .
C29 H29 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C78 H78 0.9500 .
C78 C77 1.385(12) .
C77 H77 0.9500 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C79 H79 0.9500 .
C79 C80 1.389(13) .
C80 H80 0.9500 .
C84 H84 0.9500 .
C84 C83 1.355(12) .
C83 H83 0.9500 .
C81 H81 0.9500 .
C81 C82 1.354(15) .
C82 H82 0.9500 .
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
N7 H7 O21 0.88 2.03 2.858(6) 155.6
N8 H8 O21 0.88 1.96 2.805(6) 159.7
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.012 -0.008 -0.008 5721 1695
