#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503592.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_4503592
loop_
_publ_author_name
'Shao, Kui-Zhan'
'Zhao, Ya-Hui'
'Xing, Yan'
'Lan, Ya-Qian'
'Wang, Xin-Long'
'Su, Zhong-Min'
'Wang, Rong-Shun'
_publ_section_title
;
 Assembly of a Chiral Bikitaite Zeolite Metal−Organic Framework
 Based on the Asymmetrical Tetrahedral Building Blocks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2986
_journal_paper_doi               10.1021/cg800103b
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C36 H24 N18 Zn3'
_chemical_formula_weight         904.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.8020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1071(12)
_cell_length_b                   9.5108(8)
_cell_length_c                   15.4049(13)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.83
_cell_volume                     1891.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                5579
_reflns_number_total             6931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800103b-file001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p21
_cod_database_code               4503592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C20 C 0.7182(3) 0.0856(4) 0.3485(3) 0.0374(10) Uani 1 1 d .
C21 C 0.7339(4) -0.0116(5) 0.4205(3) 0.0557(13) Uani 1 1 d .
H21 H 0.7996 -0.0279 0.4674 0.067 Uiso 1 1 calc R
C19 C 0.6190(3) 0.1108(4) 0.2783(3) 0.0402(10) Uani 1 1 d .
C8 C 0.3672(3) 0.4134(5) 0.2090(3) 0.0412(10) Uani 1 1 d .
C7 C 0.2695(3) 0.3799(5) 0.2043(3) 0.0453(11) Uani 1 1 d .
C12 C 0.2276(4) 0.4474(6) 0.2600(4) 0.0787(19) Uani 1 1 d .
H12 H 0.1617 0.4253 0.2557 0.094 Uiso 1 1 calc R
C1 C -0.1239(3) 0.2642(4) 0.0042(3) 0.0355(10) Uani 1 1 d .
C13 C 0.3794(3) 0.2058(4) -0.0894(3) 0.0331(9) Uani 1 1 d .
C18 C 0.3150(3) 0.3219(5) -0.1242(3) 0.0476(11) Uani 1 1 d .
H18 H 0.3164 0.3975 -0.0854 0.057 Uiso 1 1 calc R
C6 C -0.1780(3) 0.1499(5) 0.0161(4) 0.0599(14) Uani 1 1 d .
H6 H -0.1446 0.0676 0.0453 0.072 Uiso 1 1 calc R
C25 C 1.1403(3) 0.0911(4) 0.3830(3) 0.0367(10) Uani 1 1 d .
C30 C 1.2029(3) 0.0600(6) 0.4765(3) 0.0601(14) Uani 1 1 d .
H30 H 1.1783 0.0650 0.5240 0.072 Uiso 1 1 calc R
C26 C 1.1771(3) 0.0846(5) 0.3116(3) 0.0458(11) Uani 1 1 d .
C24 C 0.5335(4) 0.0370(6) 0.2780(4) 0.0654(16) Uani 1 1 d .
H24 H 0.4674 0.0530 0.2317 0.079 Uiso 1 1 calc R
C23 C 0.5503(4) -0.0594(6) 0.3482(4) 0.0767(19) Uani 1 1 d .
H23 H 0.4947 -0.1113 0.3487 0.092 Uiso 1 1 calc R
C14 C 0.3755(3) 0.0902(4) -0.1453(3) 0.0319(9) Uani 1 1 d .
C15 C 0.3096(3) 0.0891(5) -0.2416(3) 0.0414(10) Uani 1 1 d .
H15 H 0.3072 0.0131 -0.2805 0.050 Uiso 1 1 calc R
C16 C 0.2490(3) 0.2054(5) -0.2758(3) 0.0516(12) Uani 1 1 d .
H16 H 0.2056 0.2091 -0.3400 0.062 Uiso 1 1 calc R
C17 C 0.2500(3) 0.3192(5) -0.2177(3) 0.0529(12) Uani 1 1 d .
H17 H 0.2054 0.3944 -0.2435 0.063 Uiso 1 1 calc R
C5 C -0.2850(3) 0.1647(6) -0.0180(4) 0.0683(15) Uani 1 1 d .
H5 H -0.3248 0.0899 -0.0128 0.082 Uiso 1 1 calc R
C4 C -0.3336(3) 0.2892(6) -0.0597(4) 0.0660(15) Uani 1 1 d .
H4 H -0.4052 0.2954 -0.0809 0.079 Uiso 1 1 calc R
C28 C 1.3394(4) 0.0170(9) 0.4244(5) 0.110(3) Uani 1 1 d .
H28 H 1.4080 -0.0083 0.4402 0.132 Uiso 1 1 calc R
C29 C 1.3032(4) 0.0212(8) 0.4956(4) 0.095(3) Uani 1 1 d .
H29 H 1.3475 -0.0025 0.5573 0.114 Uiso 1 1 calc R
C27 C 1.2792(4) 0.0481(8) 0.3327(4) 0.083(2) Uani 1 1 d .
H27 H 1.3052 0.0452 0.2860 0.099 Uiso 1 1 calc R
C22 C 0.6488(4) -0.0825(6) 0.4195(4) 0.0740(17) Uani 1 1 d .
H22 H 0.6568 -0.1472 0.4672 0.089 Uiso 1 1 calc R
C3 C -0.2804(3) 0.4027(5) -0.0708(4) 0.0569(14) Uani 1 1 d .
H3 H -0.3138 0.4857 -0.0985 0.068 Uiso 1 1 calc R
C11 C 0.2855(6) 0.5465(8) 0.3207(5) 0.109(3) Uani 1 1 d .
H11 H 0.2595 0.5928 0.3595 0.131 Uiso 1 1 calc R
C10 C 0.3849(5) 0.5809(7) 0.3263(5) 0.103(3) Uani 1 1 d .
H10 H 0.4231 0.6492 0.3695 0.124 Uiso 1 1 calc R
C9 C 0.4271(4) 0.5180(6) 0.2710(4) 0.0714(17) Uani 1 1 d .
H9 H 0.4921 0.5430 0.2742 0.086 Uiso 1 1 calc R
C2 C -0.1725(3) 0.3876(4) -0.0380(3) 0.0345(10) Uani 1 1 d .
C33 C 1.0462(4) -0.0038(5) 0.7574(3) 0.0502(12) Uani 1 1 d .
H33 H 1.0716 -0.0851 0.7926 0.060 Uiso 1 1 calc R
C34 C 1.0290(5) 0.1144(5) 0.7973(3) 0.0640(16) Uani 1 1 d .
H34 H 1.0433 0.1139 0.8618 0.077 Uiso 1 1 calc R
C35 C 0.9900(4) 0.2385(5) 0.7451(3) 0.0648(16) Uani 1 1 d .
H35 H 0.9776 0.3165 0.7754 0.078 Uiso 1 1 calc R
C36 C 0.9702(4) 0.2464(5) 0.6512(3) 0.0507(12) Uani 1 1 d .
H36 H 0.9455 0.3285 0.6166 0.061 Uiso 1 1 calc R
C31 C 0.9885(3) 0.1257(4) 0.6094(3) 0.0342(9) Uani 1 1 d .
C32 C 1.0239(3) 0.0022(4) 0.6604(3) 0.0319(9) Uani 1 1 d .
N15 N 1.0966(3) 0.1213(4) 0.2281(2) 0.0406(9) Uani 1 1 d .
N14 N 1.0153(2) 0.1481(4) 0.2482(2) 0.0381(8) Uani 1 1 d .
N13 N 1.0374(2) 0.1305(3) 0.3396(2) 0.0347(8) Uani 1 1 d .
N16 N 0.9791(2) 0.1000(3) 0.5186(2) 0.0325(8) Uani 1 1 d .
N17 N 1.0054(3) -0.0343(4) 0.5145(2) 0.0356(8) Uani 1 1 d .
N18 N 1.0327(2) -0.0942(3) 0.5983(2) 0.0326(8) Uani 1 1 d .
N12 N 0.7860(2) 0.1671(3) 0.32522(19) 0.0320(7) Uani 1 1 d .
N11 N 0.7278(3) 0.2387(4) 0.2468(3) 0.0459(9) Uani 1 1 d .
N10 N 0.6261(2) 0.2088(4) 0.2171(2) 0.0362(8) Uani 1 1 d .
N7 N 0.4536(2) 0.1784(3) -0.0004(2) 0.0328(7) Uani 1 1 d .
N8 N 0.4919(3) 0.0502(4) -0.0019(3) 0.0371(8) Uani 1 1 d .
N9 N 0.4463(2) -0.0059(3) -0.0882(2) 0.0334(8) Uani 1 1 d .
N6 N 0.3870(2) 0.3299(4) 0.1470(2) 0.0366(8) Uani 1 1 d .
N5 N 0.3042(3) 0.2479(4) 0.1044(3) 0.0408(8) Uani 1 1 d .
N4 N 0.2323(2) 0.2752(4) 0.1378(2) 0.0374(8) Uani 1 1 d .
N1 N -0.0192(2) 0.2830(4) 0.0284(2) 0.0391(8) Uani 1 1 d .
N2 N -0.0069(3) 0.4118(4) 0.0005(3) 0.0381(8) Uani 1 1 d .
N3 N -0.0977(2) 0.4774(4) -0.0402(2) 0.0356(8) Uani 1 1 d .
Zn3 Zn 0.93700(3) 0.19812(4) 0.39353(3) 0.02862(11) Uani 1 1 d .
Zn2 Zn 0.50999(3) 0.30349(5) 0.11288(3) 0.03113(11) Uani 1 1 d .
Zn1 Zn 0.10175(3) 0.16311(4) 0.10212(3) 0.03144(11) Uani 1 1 d .
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'
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
N12 C20 C21 132.3(4) . .
N12 C20 C19 106.4(3) . .
C21 C20 C19 121.1(4) . .
C22 C21 C20 117.5(4) . .
C22 C21 H21 121.3 . .
C20 C21 H21 121.3 . .
N10 C19 C24 130.5(4) . .
N10 C19 C20 108.8(3) . .
C24 C19 C20 120.6(4) . .
N6 C8 C7 108.1(4) . .
N6 C8 C9 131.1(4) . .
C7 C8 C9 120.7(4) . .
N4 C7 C12 132.2(4) . .
N4 C7 C8 106.1(4) . .
C12 C7 C8 121.7(4) . .
C11 C12 C7 117.7(5) . .
C11 C12 H12 121.1 . .
C7 C12 H12 121.1 . .
C6 C1 N1 130.8(4) . .
C6 C1 C2 122.3(4) . .
N1 C1 C2 106.9(3) . .
N7 C13 C14 107.0(3) . .
N7 C13 C18 130.6(4) . .
C14 C13 C18 122.3(3) . .
C17 C18 C13 116.7(4) . .
C17 C18 H18 121.7 . .
C13 C18 H18 121.7 . .
C1 C6 C5 116.3(4) . .
C1 C6 H6 121.8 . .
C5 C6 H6 121.8 . .
N13 C25 C30 131.7(4) . .
N13 C25 C26 106.5(4) . .
C30 C25 C26 121.8(4) . .
C29 C30 C25 116.7(5) . .
C29 C30 H30 121.6 . .
C25 C30 H30 121.6 . .
N15 C26 C27 132.0(4) . .
N15 C26 C25 107.3(4) . .
C27 C26 C25 120.6(5) . .
C23 C24 C19 117.6(4) . .
C23 C24 H24 121.2 . .
C19 C24 H24 121.2 . .
C24 C23 C22 121.9(5) . .
C24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
N9 C14 C13 107.1(3) . .
N9 C14 C15 132.3(4) . .
C13 C14 C15 120.6(4) . .
C16 C15 C14 116.6(4) . .
C16 C15 H15 121.7 . .
C14 C15 H15 121.7 . .
C15 C16 C17 122.4(4) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C18 C17 C16 121.3(4) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C4 C5 C6 121.3(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C3 C4 C5 122.6(4) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C27 C28 C29 122.9(5) . .
C27 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C30 C29 C28 121.0(5) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C28 C27 C26 116.9(5) . .
C28 C27 H27 121.5 . .
C26 C27 H27 121.5 . .
C21 C22 C23 121.3(5) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C4 C3 C2 116.4(4) . .
C4 C3 H3 121.8 . .
C2 C3 H3 121.8 . .
C12 C11 C10 121.1(5) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C9 C10 C11 122.4(6) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C10 C9 C8 116.4(5) . .
C10 C9 H9 121.8 . .
C8 C9 H9 121.8 . .
N3 C2 C1 107.4(3) . .
N3 C2 C3 131.5(4) . .
C1 C2 C3 121.1(4) . .
C34 C33 C32 116.7(4) . .
C34 C33 H33 121.6 . .
C32 C33 H33 121.6 . .
C33 C34 C35 122.5(4) . .
C33 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
C36 C35 C34 121.3(4) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C31 116.8(4) . .
C35 C36 H36 121.6 . .
C31 C36 H36 121.6 . .
N16 C31 C32 106.9(3) . .
N16 C31 C36 131.3(4) . .
C32 C31 C36 121.9(4) . .
N18 C32 C31 106.5(3) . .
N18 C32 C33 132.6(4) . .
C31 C32 C33 120.8(4) . .
N14 N15 C26 107.1(3) . .
N14 N15 Zn1 123.9(3) . 1_655
C26 N15 Zn1 128.1(3) . 1_655
N13 N14 N15 111.7(3) . .
N14 N13 C25 107.4(3) . .
N14 N13 Zn3 119.7(2) . .
C25 N13 Zn3 131.5(3) . .
N17 N16 C31 107.7(3) . .
N17 N16 Zn3 112.3(2) . .
C31 N16 Zn3 140.0(3) . .
N18 N17 N16 110.1(3) . .
N17 N18 C32 108.8(3) . .
N17 N18 Zn3 117.1(3) . 2_746
C32 N18 Zn3 133.7(3) . 2_746
N11 N12 C20 106.3(3) . .
N11 N12 Zn3 122.7(2) . .
C20 N12 Zn3 130.7(3) . .
N12 N11 N10 112.3(3) . .
N11 N10 C19 106.0(3) . .
N11 N10 Zn2 126.6(3) . .
C19 N10 Zn2 127.2(3) . .
N8 N7 C13 107.9(3) . .
N8 N7 Zn2 122.5(2) . .
C13 N7 Zn2 129.4(3) . .
N9 N8 N7 110.3(3) . .
N8 N9 C14 107.7(3) . .
N8 N9 Zn2 119.5(3) . 2_645
C14 N9 Zn2 132.8(3) . 2_645
N5 N6 C8 107.5(3) . .
N5 N6 Zn2 118.1(3) . .
C8 N6 Zn2 134.3(3) . .
N4 N5 N6 110.3(3) . .
N5 N4 C7 108.0(3) . .
N5 N4 Zn1 123.2(3) . .
C7 N4 Zn1 128.5(3) . .
N2 N1 C1 107.2(3) . .
N2 N1 Zn1 121.3(3) . .
C1 N1 Zn1 131.2(3) . .
N1 N2 N3 110.9(3) . .
N2 N3 C2 107.5(3) . .
N2 N3 Zn1 118.4(3) . 2
C2 N3 Zn1 133.6(3) . 2
N12 Zn3 N16 106.22(13) . .
N12 Zn3 N18 109.58(13) . 2_756
N16 Zn3 N18 115.05(14) . 2_756
N12 Zn3 N13 121.16(13) . .
N16 Zn3 N13 105.28(13) . .
N18 Zn3 N13 99.91(13) 2_756 .
N10 Zn2 N7 110.13(13) . .
N10 Zn2 N9 110.35(13) . 2_655
N7 Zn2 N9 114.80(13) . 2_655
N10 Zn2 N6 111.12(13) . .
N7 Zn2 N6 102.75(12) . .
N9 Zn2 N6 107.42(13) 2_655 .
N1 Zn1 N3 112.48(14) . 2_545
N1 Zn1 N4 109.54(14) . .
N3 Zn1 N4 116.60(13) 2_545 .
N1 Zn1 N15 107.99(13) . 1_455
N3 Zn1 N15 106.29(14) 2_545 1_455
N4 Zn1 N15 103.14(14) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C20 N12 1.386(5) .
C20 C21 1.390(6) .
C20 C19 1.402(5) .
C21 C22 1.372(6) .
C21 H21 0.9300 .
C19 N10 1.357(5) .
C19 C24 1.394(6) .
C8 N6 1.354(5) .
C8 C7 1.389(5) .
C8 C9 1.402(6) .
C7 N4 1.372(5) .
C7 C12 1.380(6) .
C12 C11 1.346(8) .
C12 H12 0.9300 .
C1 C6 1.382(6) .
C1 N1 1.381(5) .
C1 C2 1.382(5) .
C13 N7 1.373(4) .
C13 C14 1.384(5) .
C13 C18 1.392(5) .
C18 C17 1.360(5) .
C18 H18 0.9300 .
C6 C5 1.391(6) .
C6 H6 0.9300 .
C25 N13 1.383(5) .
C25 C30 1.384(6) .
C25 C26 1.393(5) .
C30 C29 1.374(7) .
C30 H30 0.9300 .
C26 N15 1.374(5) .
C26 C27 1.388(6) .
C24 C23 1.364(7) .
C24 H24 0.9300 .
C23 C22 1.397(7) .
C23 H23 0.9300 .
C14 N9 1.378(5) .
C14 C15 1.397(5) .
C15 C16 1.367(6) .
C15 H15 0.9300 .
C16 C17 1.401(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C5 C4 1.389(7) .
C5 H5 0.9300 .
C4 C3 1.364(6) .
C4 H4 0.9300 .
C28 C27 1.355(7) .
C28 C29 1.386(8) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C27 H27 0.9300 .
C22 H22 0.9300 .
C3 C2 1.404(6) .
C3 H3 0.9300 .
C11 C10 1.408(8) .
C11 H11 0.9300 .
C10 C9 1.359(7) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C2 N3 1.370(5) .
C33 C34 1.349(6) .
C33 C32 1.399(5) .
C33 H33 0.9300 .
C34 C35 1.409(6) .
C34 H34 0.9300 .
C35 C36 1.360(6) .
C35 H35 0.9300 .
C36 C31 1.390(6) .
C36 H36 0.9300 .
C31 N16 1.372(5) .
C31 C32 1.389(5) .
C32 N18 1.367(5) .
N15 N14 1.328(4) .
N15 Zn1 2.010(3) 1_655
N14 N13 1.323(4) .
N13 Zn3 2.015(3) .
N16 N17 1.339(4) .
N16 Zn3 2.003(3) .
N17 N18 1.317(4) .
N18 Zn3 2.014(3) 2_746
N12 N11 1.340(4) .
N12 Zn3 1.980(3) .
N11 N10 1.348(4) .
N10 Zn2 1.987(3) .
N7 N8 1.337(5) .
N7 Zn2 1.994(3) .
N8 N9 1.333(5) .
N9 Zn2 2.000(3) 2_645
N6 N5 1.336(4) .
N6 Zn2 2.022(3) .
N5 N4 1.335(4) .
N4 Zn1 2.004(3) .
N1 N2 1.333(5) .
N1 Zn1 1.984(3) .
N2 N3 1.333(5) .
N3 Zn1 1.997(3) 2
Zn3 N18 2.014(3) 2_756
Zn2 N9 2.000(3) 2_655
Zn1 N3 1.997(3) 2_545
Zn1 N15 2.010(3) 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N12 C20 C21 C22 -175.4(5) . .
C19 C20 C21 C22 0.6(7) . .
N12 C20 C19 N10 -2.6(5) . .
C21 C20 C19 N10 -179.5(4) . .
N12 C20 C19 C24 175.8(4) . .
C21 C20 C19 C24 -1.1(7) . .
N6 C8 C7 N4 -0.2(5) . .
C9 C8 C7 N4 180.0(4) . .
N6 C8 C7 C12 179.8(5) . .
C9 C8 C7 C12 -0.1(8) . .
N4 C7 C12 C11 179.0(6) . .
C8 C7 C12 C11 -0.9(9) . .
N7 C13 C18 C17 178.7(4) . .
C14 C13 C18 C17 -2.5(6) . .
N1 C1 C6 C5 -179.1(5) . .
C2 C1 C6 C5 0.8(7) . .
N13 C25 C30 C29 178.8(5) . .
C26 C25 C30 C29 -0.4(8) . .
N13 C25 C26 N15 0.7(5) . .
C30 C25 C26 N15 -180.0(4) . .
N13 C25 C26 C27 179.6(5) . .
C30 C25 C26 C27 -1.0(8) . .
N10 C19 C24 C23 178.1(5) . .
C20 C19 C24 C23 0.1(8) . .
C19 C24 C23 C22 1.4(10) . .
N7 C13 C14 N9 1.1(4) . .
C18 C13 C14 N9 -178.0(4) . .
N7 C13 C14 C15 -177.4(4) . .
C18 C13 C14 C15 3.6(6) . .
N9 C14 C15 C16 -179.4(4) . .
C13 C14 C15 C16 -1.4(6) . .
C14 C15 C16 C17 -1.6(7) . .
C13 C18 C17 C16 -0.5(7) . .
C15 C16 C17 C18 2.7(8) . .
C1 C6 C5 C4 -1.3(8) . .
C6 C5 C4 C3 0.8(9) . .
C25 C30 C29 C28 1.3(10) . .
C27 C28 C29 C30 -1.0(13) . .
C29 C28 C27 C26 -0.4(12) . .
N15 C26 C27 C28 -179.9(6) . .
C25 C26 C27 C28 1.4(10) . .
C20 C21 C22 C23 0.9(9) . .
C24 C23 C22 C21 -1.9(10) . .
C5 C4 C3 C2 0.3(9) . .
C7 C12 C11 C10 0.7(11) . .
C12 C11 C10 C9 0.6(13) . .
C11 C10 C9 C8 -1.6(11) . .
N6 C8 C9 C10 -178.5(6) . .
C7 C8 C9 C10 1.3(8) . .
C6 C1 C2 N3 -178.9(4) . .
N1 C1 C2 N3 1.0(5) . .
C6 C1 C2 C3 0.3(7) . .
N1 C1 C2 C3 -179.8(4) . .
C4 C3 C2 N3 178.1(5) . .
C4 C3 C2 C1 -0.9(7) . .
C32 C33 C34 C35 0.3(8) . .
C33 C34 C35 C36 -1.8(9) . .
C34 C35 C36 C31 1.1(8) . .
C35 C36 C31 N16 -178.2(5) . .
C35 C36 C31 C32 1.0(7) . .
N16 C31 C32 N18 -1.1(4) . .
C36 C31 C32 N18 179.6(4) . .
N16 C31 C32 C33 176.9(4) . .
C36 C31 C32 C33 -2.4(7) . .
C34 C33 C32 N18 179.1(5) . .
C34 C33 C32 C31 1.7(7) . .
C27 C26 N15 N14 -179.1(6) . .
C25 C26 N15 N14 -0.2(5) . .
C27 C26 N15 Zn1 -9.4(8) . 1_655
C25 C26 N15 Zn1 169.4(3) . 1_655
C26 N15 N14 N13 -0.3(5) . .
Zn1 N15 N14 N13 -170.5(2) 1_655 .
N15 N14 N13 C25 0.7(4) . .
N15 N14 N13 Zn3 168.7(2) . .
C30 C25 N13 N14 179.9(5) . .
C26 C25 N13 N14 -0.8(4) . .
C30 C25 N13 Zn3 13.8(7) . .
C26 C25 N13 Zn3 -166.9(3) . .
C32 C31 N16 N17 1.3(4) . .
C36 C31 N16 N17 -179.4(5) . .
C32 C31 N16 Zn3 180.0(3) . .
C36 C31 N16 Zn3 -0.7(8) . .
C31 N16 N17 N18 -1.1(4) . .
Zn3 N16 N17 N18 179.8(2) . .
N16 N17 N18 C32 0.4(4) . .
N16 N17 N18 Zn3 174.5(2) . 2_746
C31 C32 N18 N17 0.4(5) . .
C33 C32 N18 N17 -177.2(4) . .
C31 C32 N18 Zn3 -172.3(3) . 2_746
C33 C32 N18 Zn3 10.0(7) . 2_746
C21 C20 N12 N11 178.1(5) . .
C19 C20 N12 N11 1.7(4) . .
C21 C20 N12 Zn3 -8.0(7) . .
C19 C20 N12 Zn3 175.6(3) . .
C20 N12 N11 N10 -0.2(4) . .
Zn3 N12 N11 N10 -174.8(3) . .
N12 N11 N10 C19 -1.3(5) . .
N12 N11 N10 Zn2 173.1(2) . .
C24 C19 N10 N11 -175.8(5) . .
C20 C19 N10 N11 2.4(5) . .
C24 C19 N10 Zn2 9.8(7) . .
C20 C19 N10 Zn2 -172.0(3) . .
C14 C13 N7 N8 -1.0(4) . .
C18 C13 N7 N8 178.0(4) . .
C14 C13 N7 Zn2 173.8(3) . .
C18 C13 N7 Zn2 -7.2(6) . .
C13 N7 N8 N9 0.6(4) . .
Zn2 N7 N8 N9 -174.7(2) . .
N7 N8 N9 C14 0.1(4) . .
N7 N8 N9 Zn2 178.7(2) . 2_645
C13 C14 N9 N8 -0.7(4) . .
C15 C14 N9 N8 177.4(4) . .
C13 C14 N9 Zn2 -179.1(3) . 2_645
C15 C14 N9 Zn2 -1.0(7) . 2_645
C7 C8 N6 N5 0.5(5) . .
C9 C8 N6 N5 -179.7(5) . .
C7 C8 N6 Zn2 -177.1(3) . .
C9 C8 N6 Zn2 2.7(8) . .
C8 N6 N5 N4 -0.6(4) . .
Zn2 N6 N5 N4 177.5(2) . .
N6 N5 N4 C7 0.5(4) . .
N6 N5 N4 Zn1 -174.0(2) . .
C12 C7 N4 N5 179.9(6) . .
C8 C7 N4 N5 -0.2(5) . .
C12 C7 N4 Zn1 -6.0(8) . .
C8 C7 N4 Zn1 173.9(3) . .
C6 C1 N1 N2 179.2(5) . .
C2 C1 N1 N2 -0.7(5) . .
C6 C1 N1 Zn1 -7.0(7) . .
C2 C1 N1 Zn1 173.0(3) . .
C1 N1 N2 N3 0.1(5) . .
Zn1 N1 N2 N3 -174.4(3) . .
N1 N2 N3 C2 0.5(5) . .
N1 N2 N3 Zn1 -172.7(3) . 2
C1 C2 N3 N2 -0.9(5) . .
C3 C2 N3 N2 180.0(5) . .
C1 C2 N3 Zn1 170.8(3) . 2
C3 C2 N3 Zn1 -8.3(8) . 2
N11 N12 Zn3 N16 167.3(3) . .
C20 N12 Zn3 N16 -5.7(4) . .
N11 N12 Zn3 N18 42.5(3) . 2_756
C20 N12 Zn3 N18 -130.6(4) . 2_756
N11 N12 Zn3 N13 -72.9(3) . .
C20 N12 Zn3 N13 114.0(3) . .
N17 N16 Zn3 N12 89.1(3) . .
C31 N16 Zn3 N12 -89.6(4) . .
N17 N16 Zn3 N18 -149.5(3) . 2_756
C31 N16 Zn3 N18 31.9(5) . 2_756
N17 N16 Zn3 N13 -40.5(3) . .
C31 N16 Zn3 N13 140.8(4) . .
N14 N13 Zn3 N12 43.0(3) . .
C25 N13 Zn3 N12 -152.4(3) . .
N14 N13 Zn3 N16 163.2(3) . .
C25 N13 Zn3 N16 -32.2(4) . .
N14 N13 Zn3 N18 -77.2(3) . 2_756
C25 N13 Zn3 N18 87.4(4) . 2_756
N11 N10 Zn2 N7 106.3(3) . .
C19 N10 Zn2 N7 -80.4(4) . .
N11 N10 Zn2 N9 -21.4(4) . 2_655
C19 N10 Zn2 N9 151.8(3) . 2_655
N11 N10 Zn2 N6 -140.5(3) . .
C19 N10 Zn2 N6 32.8(4) . .
N8 N7 Zn2 N10 -0.2(3) . .
C13 N7 Zn2 N10 -174.4(3) . .
N8 N7 Zn2 N9 125.1(3) . 2_655
C13 N7 Zn2 N9 -49.1(3) . 2_655
N8 N7 Zn2 N6 -118.6(3) . .
C13 N7 Zn2 N6 67.2(3) . .
N5 N6 Zn2 N10 -106.5(3) . .
C8 N6 Zn2 N10 70.9(4) . .
N5 N6 Zn2 N7 11.2(3) . .
C8 N6 Zn2 N7 -171.4(4) . .
N5 N6 Zn2 N9 132.7(3) . 2_655
C8 N6 Zn2 N9 -49.9(4) . 2_655
N2 N1 Zn1 N3 -124.1(3) . 2_545
C1 N1 Zn1 N3 62.9(4) . 2_545
N2 N1 Zn1 N4 7.3(4) . .
C1 N1 Zn1 N4 -165.7(4) . .
N2 N1 Zn1 N15 118.9(3) . 1_455
C1 N1 Zn1 N15 -54.1(4) . 1_455
N5 N4 Zn1 N1 -113.9(3) . .
C7 N4 Zn1 N1 72.9(4) . .
N5 N4 Zn1 N3 15.3(4) . 2_545
C7 N4 Zn1 N3 -158.0(3) . 2_545
N5 N4 Zn1 N15 131.3(3) . 1_455
C7 N4 Zn1 N15 -41.9(4) . 1_455
