#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208800.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_7208800
loop_
_publ_author_name
'Huang, Hai-xiao'
'Luo, Feng'
'Sun, Gong-ming'
'Song, Yu-mei'
'Tian, Xiao-zhao'
'Zhu, Yan'
'Yuan, Zi-jun'
'Feng, Xue-feng'
'Luo, Ming-biao'
_publ_section_title
;
 The first 2D→ 3D polycatenation array built on (3,4)-connected
 bilayer nets
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7861
_journal_paper_doi               10.1039/c2ce26043c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C84 H70 N12 O29 Zn4'
_chemical_formula_weight         1973.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.8860(10)
_cell_angle_beta                 99.6040(10)
_cell_angle_gamma                104.2590(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6827(2)
_cell_length_b                   14.4414(3)
_cell_length_c                   14.6757(3)
_cell_measurement_reflns_used    5397
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.20
_cell_volume                     2079.29(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.4978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                5403
_reflns_number_total             7321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26043c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208800
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.5482(3) 1.0808(3) 0.3473(2) 0.0375(8) Uani 1 1 d . . .
C2 C 1.0286(3) 0.8936(2) 0.4771(2) 0.0292(7) Uani 1 1 d . . .
C3 C 0.8305(3) 0.8193(2) 0.5410(2) 0.0325(8) Uani 1 1 d . . .
H3 H 0.7755 0.8002 0.4796 0.039 Uiso 1 1 calc R . .
C4 C 1.7374(3) 1.2157(3) 0.4651(3) 0.0353(8) Uani 1 1 d . . .
H4 H 1.7791 1.2214 0.4150 0.042 Uiso 1 1 calc R . .
C5 C 0.7782(3) 0.7980(3) 0.6168(2) 0.0345(8) Uani 1 1 d . . .
C6 C 0.4509(3) 0.6047(3) 0.4878(2) 0.0340(8) Uani 1 1 d . . .
C7 C 0.6381(3) 0.7364(3) 0.6054(3) 0.0376(8) Uani 1 1 d . . .
C8 C 0.3425(3) 0.4154(3) 0.7311(3) 0.0396(9) Uani 1 1 d . . .
C9 C 1.6127(3) 1.1473(3) 0.4465(2) 0.0332(8) Uani 1 1 d . . .
C10 C 0.8593(4) 0.8303(3) 0.7083(3) 0.0397(9) Uani 1 1 d . . .
H10 H 0.8238 0.8182 0.7597 0.048 Uiso 1 1 calc R . .
C11 C 1.2837(4) 1.0178(3) 0.9344(3) 0.0444(10) Uani 1 1 d . . .
C12 C 0.9642(3) 0.8691(2) 0.5559(2) 0.0308(7) Uani 1 1 d . . .
C13 C 1.0443(3) 0.8985(3) 0.6474(2) 0.0362(8) Uani 1 1 d . . .
H13 H 1.1343 0.9307 0.6574 0.043 Uiso 1 1 calc R . .
C14 C 0.9976(3) 0.8489(3) 0.2999(2) 0.0329(8) Uani 1 1 d . . .
C15 C 1.8004(3) 1.2752(2) 0.5573(3) 0.0345(8) Uani 1 1 d . . .
C16 C 1.1243(3) 0.8964(3) 0.2935(2) 0.0343(8) Uani 1 1 d . . .
H16 H 1.1909 0.9271 0.3495 0.041 Uiso 1 1 calc R . .
C17 C 1.5507(3) 1.1406(3) 0.5212(2) 0.0386(8) Uani 1 1 d . . .
H17 H 1.4668 1.0956 0.5094 0.046 Uiso 1 1 calc R . .
C18 C 0.4876(3) 0.3292(3) 0.8113(2) 0.0380(8) Uani 1 1 d . . .
H18 H 0.4379 0.2697 0.7661 0.046 Uiso 1 1 calc R . .
C19 C 0.4545(3) 0.4159(3) 0.8084(2) 0.0383(9) Uani 1 1 d . . .
C20 C 0.9934(3) 0.8808(3) 0.7247(2) 0.0373(8) Uani 1 1 d . . .
C21 C 0.3779(3) 0.5762(3) 0.5511(3) 0.0365(8) Uani 1 1 d . . .
H21 H 0.4085 0.6098 0.6161 0.044 Uiso 1 1 calc R . .
C22 C 0.4019(4) 0.5564(3) 0.3914(3) 0.0439(9) Uani 1 1 d . . .
H22 H 0.4476 0.5756 0.3468 0.053 Uiso 1 1 calc R . .
C23 C 1.0744(4) 0.9141(3) 0.8261(3) 0.0452(10) Uani 1 1 d . . .
C24 C 1.9346(4) 1.3465(3) 0.5770(3) 0.0434(9) Uani 1 1 d . . .
C25 C 1.7382(4) 1.2663(3) 0.6319(3) 0.0418(9) Uani 1 1 d . . .
H25 H 1.7807 1.3048 0.6943 0.050 Uiso 1 1 calc R . .
C26 C 0.2847(4) 0.4794(3) 0.3609(3) 0.0499(10) Uani 1 1 d . . .
H26 H 0.2515 0.4454 0.2961 0.060 Uiso 1 1 calc R . .
C27 C 1.2890(4) 0.9717(3) 1.0058(3) 0.0430(9) Uani 1 1 d . . .
H27 H 1.2442 0.9043 0.9910 0.052 Uiso 1 1 calc R . .
C28 C 1.6124(4) 1.2000(3) 0.6132(3) 0.0442(9) Uani 1 1 d . . .
H28 H 1.5696 1.1956 0.6630 0.053 Uiso 1 1 calc R . .
C29 C 0.5941(4) 0.3303(3) 0.8809(3) 0.0433(9) Uani 1 1 d . . .
C30 C 0.2181(4) 0.4542(3) 0.4285(3) 0.0447(9) Uani 1 1 d . . .
H30 H 0.1389 0.4027 0.4084 0.054 Uiso 1 1 calc R . .
C31 C 0.9003(4) 0.8058(3) 0.2163(3) 0.0515(11) Uani 1 1 d . . .
H31 H 0.8149 0.7724 0.2183 0.062 Uiso 1 1 calc R . .
C32 C 1.0561(4) 0.8586(4) 0.1287(3) 0.0547(11) Uani 1 1 d . . .
H32 H 1.0756 0.8623 0.0699 0.066 Uiso 1 1 calc R . .
C33 C 0.9294(4) 0.8119(4) 0.1304(3) 0.0649(14) Uani 1 1 d . . .
H33 H 0.8635 0.7846 0.0737 0.078 Uiso 1 1 calc R . .
C34 C 1.4245(4) 1.1160(3) 1.1165(3) 0.0541(11) Uani 1 1 d . . .
H34 H 1.4687 1.1507 1.1797 0.065 Uiso 1 1 calc R . .
C35 C 0.6666(5) 0.4195(4) 0.9477(3) 0.0723(15) Uani 1 1 d . . .
H35 H 0.7369 0.4211 0.9955 0.087 Uiso 1 1 calc R . .
C36 C 0.5285(5) 0.5042(3) 0.8757(3) 0.0668(13) Uani 1 1 d . . .
H36 H 0.5063 0.5624 0.8748 0.080 Uiso 1 1 calc R . .
C37 C 0.6357(5) 0.5061(4) 0.9443(4) 0.0842(18) Uani 1 1 d . . .
H37 H 0.6871 0.5660 0.9882 0.101 Uiso 1 1 calc R . .
C38 C 1.4308(5) 1.1651(4) 1.0465(3) 0.0696(14) Uani 1 1 d . . .
H38 H 1.4831 1.2308 1.0613 0.084 Uiso 1 1 calc R . .
C39 C 0.6350(4) 0.2385(3) 0.8825(3) 0.0469(10) Uani 1 1 d . . .
C40 C 1.3586(4) 1.1155(3) 0.9541(3) 0.0611(13) Uani 1 1 d . . .
H40 H 1.3603 1.1475 0.9056 0.073 Uiso 1 1 calc R . .
C41 C 0.1160(9) 0.6547(6) 0.7390(6) 0.150(3) Uani 1 1 d . . .
H41A H 0.0700 0.6087 0.7701 0.180 Uiso 1 1 calc R A 1
H41B H 0.0609 0.6968 0.7265 0.180 Uiso 1 1 calc R A 1
C42 C 0.2369(11) 0.7154(8) 0.8044(7) 0.122(3) Uani 0.712(9) 1 d P B 1
H42A H 0.2742 0.7707 0.7811 0.182 Uiso 0.712(9) 1 calc PR B 1
H42B H 0.2982 0.6772 0.8100 0.182 Uiso 0.712(9) 1 calc PR B 1
H42C H 0.2201 0.7396 0.8662 0.182 Uiso 0.712(9) 1 calc PR B 1
C42' C 0.101(3) 0.6641(19) 0.8489(17) 0.122(3) Uani 0.288(9) 1 d PU B 2
H42D H 0.1454 0.6221 0.8752 0.182 Uiso 0.288(9) 1 calc PR B 2
H42E H 0.0091 0.6440 0.8495 0.182 Uiso 0.288(9) 1 calc PR B 2
H42F H 0.1414 0.7319 0.8868 0.182 Uiso 0.288(9) 1 calc PR B 2
N1 N 1.3567(3) 1.0200(2) 1.0967(2) 0.0394(7) Uani 1 1 d . . .
N2 N 1.1531(3) 0.8992(2) 0.2085(2) 0.0388(7) Uani 1 1 d . . .
N3 N 0.2634(3) 0.5011(2) 0.5218(2) 0.0370(7) Uani 1 1 d . B .
N4 N 0.5750(3) 0.6780(2) 0.5155(2) 0.0358(7) Uani 1 1 d D . .
N5 N 0.9620(2) 0.8403(2) 0.38678(19) 0.0324(6) Uani 1 1 d D . .
N6 N 1.2021(3) 0.9672(3) 0.8417(2) 0.0561(10) Uani 1 1 d D . .
O1 O 2.0006(3) 1.3885(2) 0.6617(2) 0.0582(8) Uani 1 1 d . . .
O2 O 1.9844(3) 1.3642(2) 0.5087(2) 0.0553(7) Uani 1 1 d . . .
O3 O 0.3075(3) 0.4934(2) 0.73979(19) 0.0492(7) Uani 1 1 d . B .
O4 O 0.2900(2) 0.3403(2) 0.66040(18) 0.0463(7) Uani 1 1 d . . .
O5 O 0.5875(3) 0.7373(2) 0.67399(19) 0.0558(8) Uani 1 1 d . . .
O6 O 1.0265(3) 0.8959(3) 0.8912(2) 0.0896(13) Uani 1 1 d . . .
O7 O 1.1353(2) 0.95754(18) 0.49551(16) 0.0374(6) Uani 1 1 d . . .
O8 O 1.6139(3) 1.0705(2) 0.28595(18) 0.0576(8) Uani 1 1 d . . .
O9 O 1.4244(2) 1.03518(19) 0.33136(17) 0.0447(6) Uani 1 1 d . . .
O10 O 0.5708(3) 0.1603(2) 0.81518(18) 0.0452(6) Uani 1 1 d . . .
O11 O 0.7296(3) 0.2409(2) 0.9453(2) 0.0725(9) Uani 1 1 d . . .
O12 O 0.6988(4) 0.8970(3) 0.3304(3) 0.1088(16) Uani 1 1 d . . .
O13 O 1.0109(6) 0.6282(4) 0.9772(4) 0.0731(18) Uani 0.50 1 d PD . .
O14 O 0.1261(3) 0.6021(2) 0.6545(2) 0.0592(8) Uani 1 1 d D B .
O15 O -0.0208(7) 0.5516(6) 0.1320(5) 0.118(3) Uani 0.50 1 d PD . .
O16 O 0.8312(7) 0.7022(5) 0.8804(6) 0.117(3) Uani 0.50 1 d PD . .
Zn1 Zn 0.16433(4) 0.47004(3) 0.62524(3) 0.03977(14) Uani 1 1 d . . .
Zn2 Zn 1.34967(4) 0.94908(3) 0.20116(3) 0.03596(14) Uani 1 1 d . . .
H6W H 0.9896 0.5879 1.0095 0.043 Uiso 0.50 1 d PRD . .
H5W H 0.9795 0.5851 0.9227 0.043 Uiso 0.50 1 d PRD . .
H3M H 0.8872 0.7950 0.3840 0.043 Uiso 1 1 d RD . .
H2M H 1.2323 0.9724 0.7897 0.043 Uiso 1 1 d RD . .
H1M H 0.6210 0.6811 0.4702 0.043 Uiso 1 1 d RD . .
H1W H 0.0107 0.5906 0.1013 0.043 Uiso 0.50 1 d PRD . .
H2W H 0.0496 0.5372 0.1494 0.043 Uiso 0.50 1 d PRD . .
H4W H 0.8956 0.6774 0.8906 0.043 Uiso 0.50 1 d PRD . .
H3W H 0.8785 0.7616 0.9103 0.043 Uiso 0.50 1 d PRD . .
H15M H 0.0834 0.6221 0.5983 0.043 Uiso 1 1 d RD . .
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
O8 C1 O9 123.2(3) . .
O8 C1 C9 120.4(3) . .
O9 C1 C9 116.4(3) . .
O7 C2 N5 123.0(3) . .
O7 C2 C12 121.1(3) . .
N5 C2 C12 115.9(3) . .
C5 C3 C12 120.5(3) . .
C5 C3 H3 119.7 . .
C12 C3 H3 119.7 . .
C15 C4 C9 120.9(3) . .
C15 C4 H4 119.6 . .
C9 C4 H4 119.6 . .
C10 C5 C3 119.3(3) . .
C10 C5 C7 116.7(3) . .
C3 C5 C7 123.9(3) . .
C21 C6 C22 118.2(3) . .
C21 C6 N4 124.2(3) . .
C22 C6 N4 117.6(3) . .
O5 C7 N4 123.0(3) . .
O5 C7 C5 121.3(3) . .
N4 C7 C5 115.6(3) . .
O4 C8 O3 122.6(3) . .
O4 C8 C19 120.2(4) . .
O3 C8 C19 117.2(3) . .
C17 C9 C4 119.1(3) . .
C17 C9 C1 120.6(3) . .
C4 C9 C1 120.3(3) . .
C5 C10 C20 120.8(3) . .
C5 C10 H10 119.6 . .
C20 C10 H10 119.6 . .
C27 C11 C40 119.0(3) . .
C27 C11 N6 120.9(3) . .
C40 C11 N6 120.1(3) . .
C13 C12 C3 119.2(3) . .
C13 C12 C2 117.2(3) . .
C3 C12 C2 123.6(3) . .
C12 C13 C20 121.2(3) . .
C12 C13 H13 119.4 . .
C20 C13 H13 119.4 . .
C31 C14 C16 118.1(3) . .
C31 C14 N5 117.5(3) . .
C16 C14 N5 124.4(3) . .
C4 C15 C25 119.4(3) . .
C4 C15 C24 120.6(3) . .
C25 C15 C24 120.0(3) . .
N2 C16 C14 121.6(3) . .
N2 C16 H16 119.2 . .
C14 C16 H16 119.2 . .
C28 C17 C9 120.4(3) . .
C28 C17 H17 119.8 . .
C9 C17 H17 119.8 . .
C19 C18 C29 120.9(3) . .
C19 C18 H18 119.6 . .
C29 C18 H18 119.6 . .
C36 C19 C18 119.5(3) . .
C36 C19 C8 119.7(4) . .
C18 C19 C8 120.8(3) . .
C13 C20 C10 118.8(3) . .
C13 C20 C23 123.7(3) . .
C10 C20 C23 117.6(3) . .
N3 C21 C6 122.1(3) . .
N3 C21 H21 118.9 . .
C6 C21 H21 118.9 . .
C6 C22 C26 120.0(3) . .
C6 C22 H22 120.0 . .
C26 C22 H22 120.0 . .
O6 C23 N6 121.5(3) . .
O6 C23 C20 121.5(3) . .
N6 C23 C20 117.0(3) . .
O1 C24 O2 119.1(3) . .
O1 C24 C15 120.6(4) . .
O2 C24 C15 120.3(4) . .
O1 C24 Zn1 54.68(19) . 1_765
O2 C24 Zn1 64.5(2) . 1_765
C15 C24 Zn1 175.3(3) . 1_765
C15 C25 C28 119.9(3) . .
C15 C25 H25 120.0 . .
C28 C25 H25 120.0 . .
C30 C26 C22 118.5(4) . .
C30 C26 H26 120.7 . .
C22 C26 H26 120.7 . .
N1 C27 C11 122.4(4) . .
N1 C27 H27 118.8 . .
C11 C27 H27 118.8 . .
C17 C28 C25 120.3(3) . .
C17 C28 H28 119.9 . .
C25 C28 H28 119.9 . .
C35 C29 C18 118.7(4) . .
C35 C29 C39 119.6(4) . .
C18 C29 C39 121.6(3) . .
N3 C30 C26 122.2(3) . .
N3 C30 H30 118.9 . .
C26 C30 H30 118.9 . .
C33 C31 C14 119.9(3) . .
C33 C31 H31 120.1 . .
C14 C31 H31 120.1 . .
N2 C32 C33 122.2(4) . .
N2 C32 H32 118.9 . .
C33 C32 H32 118.9 . .
C32 C33 C31 119.2(4) . .
C32 C33 H33 120.4 . .
C31 C33 H33 120.4 . .
N1 C34 C38 122.2(4) . .
N1 C34 H34 118.9 . .
C38 C34 H34 118.9 . .
C37 C35 C29 120.7(4) . .
C37 C35 H35 119.6 . .
C29 C35 H35 119.6 . .
C19 C36 C37 120.0(4) . .
C19 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C35 C37 C36 120.2(4) . .
C35 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C34 C38 C40 118.9(4) . .
C34 C38 H38 120.6 . .
C40 C38 H38 120.6 . .
O11 C39 O10 122.4(4) . .
O11 C39 C29 120.7(4) . .
O10 C39 C29 116.8(3) . .
C38 C40 C11 119.0(4) . .
C38 C40 H40 120.5 . .
C11 C40 H40 120.5 . .
O14 C41 C42 116.4(9) . .
O14 C41 C42' 151.1(12) . .
C42 C41 C42' 70.0(11) . .
O14 C41 H41A 108.2 . .
C42 C41 H41A 108.2 . .
C42' C41 H41A 46.6 . .
O14 C41 H41B 108.2 . .
C42 C41 H41B 108.2 . .
C42' C41 H41B 95.0 . .
H41A C41 H41B 107.4 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
C41 C42' H42D 109.5 . .
C41 C42' H42E 109.5 . .
H42D C42' H42E 109.5 . .
C41 C42' H42F 109.5 . .
H42D C42' H42F 109.5 . .
H42E C42' H42F 109.5 . .
C34 N1 C27 118.3(3) . .
C34 N1 Zn2 121.4(2) . 1_556
C27 N1 Zn2 120.2(2) . 1_556
C32 N2 C16 119.0(3) . .
C32 N2 Zn2 120.8(2) . .
C16 N2 Zn2 119.7(2) . .
C30 N3 C21 119.0(3) . .
C30 N3 Zn1 123.7(2) . .
C21 N3 Zn1 117.2(2) . .
C7 N4 C6 127.0(3) . .
C7 N4 H1M 116.5 . .
C6 N4 H1M 116.1 . .
C2 N5 C14 127.9(3) . .
C2 N5 H3M 113.6 . .
C14 N5 H3M 118.6 . .
C23 N6 C11 123.1(3) . .
C23 N6 H2M 116.2 . .
C11 N6 H2M 120.6 . .
C24 O1 Zn1 95.8(3) . 1_765
C24 O2 Zn1 85.8(2) . 1_765
C8 O3 Zn1 107.0(2) . .
C1 O9 Zn2 113.5(2) . .
C39 O10 Zn2 116.5(3) . 2_766
H6W O13 H5W 95.3 . .
C41 O14 Zn1 127.5(4) . .
C41 O14 H15M 112.8 . .
Zn1 O14 H15M 117.1 . .
H1W O15 H2W 96.3 . .
H4W O16 H3W 94.0 . .
O3 Zn1 O14 99.90(12) . .
O3 Zn1 N3 104.25(12) . .
O14 Zn1 N3 93.54(12) . .
O3 Zn1 O1 101.65(11) . 1_345
O14 Zn1 O1 97.59(12) . 1_345
N3 Zn1 O1 149.52(12) . 1_345
O3 Zn1 O2 149.85(11) . 1_345
O14 Zn1 O2 105.33(12) . 1_345
N3 Zn1 O2 90.53(11) . 1_345
O1 Zn1 O2 59.19(11) 1_345 1_345
O3 Zn1 C24 127.94(13) . 1_345
O14 Zn1 C24 102.83(12) . 1_345
N3 Zn1 C24 120.17(13) . 1_345
O1 Zn1 C24 29.51(12) 1_345 1_345
O2 Zn1 C24 29.68(11) 1_345 1_345
O9 Zn2 O10 108.27(11) . 2_766
O9 Zn2 N1 114.79(12) . 1_554
O10 Zn2 N1 114.36(12) 2_766 1_554
O9 Zn2 N2 99.25(11) . .
O10 Zn2 N2 110.71(12) 2_766 .
N1 Zn2 N2 108.42(12) 1_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O8 1.237(4) .
C1 O9 1.279(4) .
C1 C9 1.494(5) .
C2 O7 1.222(4) .
C2 N5 1.348(4) .
C2 C12 1.504(4) .
C3 C5 1.386(5) .
C3 C12 1.388(5) .
C3 H3 0.9300 .
C4 C15 1.384(5) .
C4 C9 1.391(5) .
C4 H4 0.9300 .
C5 C10 1.380(5) .
C5 C7 1.501(5) .
C6 C21 1.377(5) .
C6 C22 1.377(5) .
C6 N4 1.407(4) .
C7 O5 1.218(4) .
C7 N4 1.354(4) .
C8 O4 1.253(4) .
C8 O3 1.259(5) .
C8 C19 1.503(5) .
C9 C17 1.382(5) .
C10 C20 1.391(5) .
C10 H10 0.9300 .
C11 C27 1.362(5) .
C11 C40 1.378(6) .
C11 N6 1.412(4) .
C12 C13 1.377(5) .
C13 C20 1.383(5) .
C13 H13 0.9300 .
C14 C31 1.375(5) .
C14 C16 1.388(5) .
C14 N5 1.412(4) .
C15 C25 1.385(5) .
C15 C24 1.484(5) .
C16 N2 1.339(4) .
C16 H16 0.9300 .
C17 C28 1.380(5) .
C17 H17 0.9300 .
C18 C19 1.390(5) .
C18 C29 1.390(5) .
C18 H18 0.9300 .
C19 C36 1.381(6) .
C20 C23 1.498(5) .
C21 N3 1.349(4) .
C21 H21 0.9300 .
C22 C26 1.382(5) .
C22 H22 0.9300 .
C23 O6 1.205(4) .
C23 N6 1.343(5) .
C24 O1 1.253(5) .
C24 O2 1.257(5) .
C24 Zn1 2.531(4) 1_765
C25 C28 1.387(5) .
C25 H25 0.9300 .
C26 C30 1.376(5) .
C26 H26 0.9300 .
C27 N1 1.344(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C35 1.383(6) .
C29 C39 1.499(6) .
C30 N3 1.331(5) .
C30 H30 0.9300 .
C31 C33 1.364(5) .
C31 H31 0.9300 .
C32 N2 1.334(5) .
C32 C33 1.362(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 N1 1.337(5) .
C34 C38 1.374(6) .
C34 H34 0.9300 .
C35 C37 1.379(7) .
C35 H35 0.9300 .
C36 C37 1.383(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C40 1.375(6) .
C38 H38 0.9300 .
C39 O11 1.237(5) .
C39 O10 1.271(5) .
C40 H40 0.9300 .
C41 O14 1.339(9) .
C41 C42 1.418(11) .
C41 C42' 1.62(3) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C42' H42D 0.9600 .
C42' H42E 0.9600 .
C42' H42F 0.9600 .
N1 Zn2 2.026(3) 1_556
N2 Zn2 2.075(3) .
N3 Zn1 2.056(3) .
N4 H1M 0.8924 .
N5 H3M 0.8877 .
N6 H2M 0.8868 .
O1 Zn1 2.076(3) 1_765
O2 Zn1 2.290(3) 1_765
O3 Zn1 1.978(3) .
O9 Zn2 1.943(2) .
O10 Zn2 1.959(3) 2_766
O13 H6W 0.8403 .
O13 H5W 0.8512 .
O14 Zn1 2.016(3) .
O14 H15M 1.0084 .
O15 H1W 0.8380 .
O15 H2W 0.8426 .
O16 H4W 0.8577 .
O16 H3W 0.8533 .
Zn1 O1 2.076(3) 1_345
Zn1 O2 2.290(3) 1_345
Zn1 C24 2.531(4) 1_345
Zn2 O10 1.959(3) 2_766
Zn2 N1 2.026(3) 1_554
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_4
C12 C3 C5 C10 2.7(5) .
C12 C3 C5 C7 -174.1(3) .
C10 C5 C7 O5 19.5(5) .
C3 C5 C7 O5 -163.7(4) .
C10 C5 C7 N4 -158.2(3) .
C3 C5 C7 N4 18.6(5) .
C15 C4 C9 C17 1.1(5) .
C15 C4 C9 C1 -177.6(3) .
O8 C1 C9 C17 -163.6(4) .
O9 C1 C9 C17 15.3(5) .
O8 C1 C9 C4 15.0(5) .
O9 C1 C9 C4 -166.1(3) .
C3 C5 C10 C20 -2.3(6) .
C7 C5 C10 C20 174.7(3) .
C5 C3 C12 C13 -1.0(5) .
C5 C3 C12 C2 179.1(3) .
O7 C2 C12 C13 -18.5(5) .
N5 C2 C12 C13 160.9(3) .
O7 C2 C12 C3 161.4(3) .
N5 C2 C12 C3 -19.2(5) .
C3 C12 C13 C20 -1.2(5) .
C2 C12 C13 C20 178.8(3) .
C9 C4 C15 C25 0.1(5) .
C9 C4 C15 C24 178.7(3) .
C31 C14 C16 N2 -1.2(6) .
N5 C14 C16 N2 177.7(3) .
C4 C9 C17 C28 -0.7(5) .
C1 C9 C17 C28 178.0(3) .
C29 C18 C19 C36 0.0(6) .
C29 C18 C19 C8 177.8(3) .
O4 C8 C19 C36 167.4(4) .
O3 C8 C19 C36 -10.8(5) .
O4 C8 C19 C18 -10.4(5) .
O3 C8 C19 C18 171.4(3) .
C12 C13 C20 C10 1.5(6) .
C12 C13 C20 C23 -177.8(4) .
C5 C10 C20 C13 0.2(6) .
C5 C10 C20 C23 179.6(4) .
C22 C6 C21 N3 2.2(5) .
N4 C6 C21 N3 -175.7(3) .
C21 C6 C22 C26 -2.1(6) .
N4 C6 C22 C26 175.9(4) .
C13 C20 C23 O6 -178.9(4) .
C10 C20 C23 O6 1.8(6) .
C13 C20 C23 N6 2.7(6) .
C10 C20 C23 N6 -176.7(4) .
C4 C15 C24 O1 -168.3(3) .
C25 C15 C24 O1 10.3(5) .
C4 C15 C24 O2 10.5(5) .
C25 C15 C24 O2 -170.9(3) .
C4 C15 C24 Zn1 -169(3) 1_765
C25 C15 C24 Zn1 9(3) 1_765
C4 C15 C25 C28 -1.7(5) .
C24 C15 C25 C28 179.7(3) .
C6 C22 C26 C30 1.3(6) .
C40 C11 C27 N1 5.2(6) .
N6 C11 C27 N1 -174.3(4) .
C9 C17 C28 C25 -0.8(6) .
C15 C25 C28 C17 2.1(6) .
C19 C18 C29 C35 0.2(6) .
C19 C18 C29 C39 -177.2(3) .
C22 C26 C30 N3 -0.4(6) .
C16 C14 C31 C33 -1.1(7) .
N5 C14 C31 C33 179.9(4) .
N2 C32 C33 C31 -0.4(8) .
C14 C31 C33 C32 1.9(8) .
C18 C29 C35 C37 -1.3(8) .
C39 C29 C35 C37 176.1(5) .
C18 C19 C36 C37 0.9(7) .
C8 C19 C36 C37 -176.9(5) .
C29 C35 C37 C36 2.3(9) .
C19 C36 C37 C35 -2.0(9) .
N1 C34 C38 C40 4.1(8) .
C35 C29 C39 O11 3.0(6) .
C18 C29 C39 O11 -179.6(4) .
C35 C29 C39 O10 -175.0(4) .
C18 C29 C39 O10 2.4(6) .
C34 C38 C40 C11 -0.9(8) .
C27 C11 C40 C38 -3.5(7) .
N6 C11 C40 C38 176.0(4) .
C38 C34 N1 C27 -2.5(7) .
C38 C34 N1 Zn2 179.7(4) 1_556
C11 C27 N1 C34 -2.2(6) .
C11 C27 N1 Zn2 175.7(3) 1_556
C33 C32 N2 C16 -1.9(7) .
C33 C32 N2 Zn2 170.0(4) .
C14 C16 N2 C32 2.7(6) .
C14 C16 N2 Zn2 -169.3(3) .
C26 C30 N3 C21 0.4(6) .
C26 C30 N3 Zn1 177.6(3) .
C6 C21 N3 C30 -1.3(5) .
C6 C21 N3 Zn1 -178.7(3) .
O5 C7 N4 C6 -6.2(6) .
C5 C7 N4 C6 171.4(3) .
C21 C6 N4 C7 -4.8(6) .
C22 C6 N4 C7 177.3(4) .
O7 C2 N5 C14 -1.9(6) .
C12 C2 N5 C14 178.7(3) .
C31 C14 N5 C2 -163.7(4) .
C16 C14 N5 C2 17.4(6) .
O6 C23 N6 C11 -9.8(7) .
C20 C23 N6 C11 168.7(4) .
C27 C11 N6 C23 47.9(6) .
C40 C11 N6 C23 -131.5(5) .
O2 C24 O1 Zn1 1.2(4) 1_765
C15 C24 O1 Zn1 -179.9(3) 1_765
O1 C24 O2 Zn1 -1.1(4) 1_765
C15 C24 O2 Zn1 -180.0(3) 1_765
O4 C8 O3 Zn1 -0.2(4) .
C19 C8 O3 Zn1 178.0(2) .
O8 C1 O9 Zn2 -0.4(5) .
C9 C1 O9 Zn2 -179.2(2) .
O11 C39 O10 Zn2 -12.5(5) 2_766
C29 C39 O10 Zn2 165.5(3) 2_766
C42 C41 O14 Zn1 82.9(10) .
C42' C41 O14 Zn1 -13(3) .
C8 O3 Zn1 O14 -179.8(2) .
C8 O3 Zn1 N3 -83.5(2) .
C8 O3 Zn1 O1 80.3(2) 1_345
C8 O3 Zn1 O2 33.6(4) 1_345
C8 O3 Zn1 C24 65.3(3) 1_345
C41 O14 Zn1 O3 -43.1(6) .
C41 O14 Zn1 N3 -148.2(6) .
C41 O14 Zn1 O1 60.2(6) 1_345
C41 O14 Zn1 O2 120.3(6) 1_345
C41 O14 Zn1 C24 89.8(6) 1_345
C30 N3 Zn1 O3 146.7(3) .
C21 N3 Zn1 O3 -36.1(3) .
C30 N3 Zn1 O14 -112.2(3) .
C21 N3 Zn1 O14 65.0(3) .
C30 N3 Zn1 O1 -0.7(4) 1_345
C21 N3 Zn1 O1 176.5(2) 1_345
C30 N3 Zn1 O2 -6.8(3) 1_345
C21 N3 Zn1 O2 170.4(3) 1_345
C30 N3 Zn1 C24 -5.1(3) 1_345
C21 N3 Zn1 C24 172.1(2) 1_345
C1 O9 Zn2 O10 67.0(3) 2_766
C1 O9 Zn2 N1 -62.1(3) 1_554
C1 O9 Zn2 N2 -177.5(3) .
C32 N2 Zn2 O9 161.8(3) .
C16 N2 Zn2 O9 -26.3(3) .
C32 N2 Zn2 O10 -84.5(3) 2_766
C16 N2 Zn2 O10 87.3(3) 2_766
C32 N2 Zn2 N1 41.7(4) 1_554
C16 N2 Zn2 N1 -146.5(3) 1_554
