#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:10:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179616 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/80/4508061.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_4508061
loop_
_publ_author_name
'Singh, Ruchi'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination Polymers Built with a Linear Bis-Imidazole and Different
 Dicarboxylates: Unusual Entanglement and Emission Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3722
_journal_paper_doi               10.1021/cg400756z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C98 H76 N30 O10 Zn3'
_chemical_formula_sum            'C98 H76 N30 O10 Zn3'
_chemical_formula_weight         2030.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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                99.748(5)
_cell_angle_beta                 101.328(5)
_cell_angle_gamma                103.586(5)
_cell_formula_units_Z            1
_cell_length_a                   11.443(5)
_cell_length_b                   12.965(3)
_cell_length_c                   17.669(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.98
_cell_volume                     2433.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13103
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1589P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2480
_reflns_number_gt                7881
_reflns_number_total             10675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400756z_si_002.cif
_cod_data_source_block           Complex7
_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_cell_volume        2433.7(16)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4508061
loop_
_symmetry_equiv_pos_as_xyz
'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
Zn1 Zn -0.51954(13) 0.69780(14) 0.87998(8) 0.0280(4) Uani 1 1 d .
Zn2 Zn -0.45065(11) 0.98878(11) 0.69202(8) 0.0270(4) Uani 1 1 d .
Zn3 Zn 0.44878(12) 0.40330(11) 0.09527(8) 0.0270(4) Uani 1 1 d .
O1 O -0.6076(7) 0.7412(6) 0.7806(4) 0.0161(17) Uani 1 1 d .
O2 O -0.4583(7) 0.8670(7) 0.7570(4) 0.0183(17) Uani 1 1 d .
O3 O -0.5892(7) 0.8491(7) 0.6077(4) 0.0204(18) Uani 1 1 d .
O4 O -0.6062(7) 1.0171(7) 0.7268(5) 0.023(2) Uani 1 1 d .
O5 O -0.8063(8) 1.0061(9) 0.7136(6) 0.049(3) Uani 1 1 d .
O6 O 0.4739(7) 0.5161(7) 0.0243(4) 0.0190(18) Uani 1 1 d .
O7 O 0.5721(7) 0.6562(7) -0.0218(4) 0.024(2) Uani 1 1 d .
O8 O 0.6005(7) 0.5213(7) 0.1829(5) 0.0222(19) Uani 1 1 d .
O9 O 0.6044(7) 0.3572(7) 0.0670(5) 0.0199(18) Uani 1 1 d .
O10 O 0.8046(7) 0.4319(8) 0.0771(5) 0.032(2) Uani 1 1 d .
N1 N -0.6776(8) 0.6950(9) 0.9257(5) 0.019(2) Uani 1 1 d .
N2 N -0.7995(9) 0.7280(9) 1.0060(6) 0.023(2) Uani 1 1 d .
N3 N -1.0113(17) 0.8220(16) 1.2688(12) 0.127(11) Uani 1 1 d D
N4 N -0.8326(10) 1.2154(10) 0.2399(6) 0.030(3) Uani 1 1 d .
N5 N -0.5511(9) 1.1713(9) 0.5266(5) 0.024(2) Uani 1 1 d .
N6 N -0.4667(9) 1.0972(8) 0.6175(6) 0.022(2) Uani 1 1 d .
N7 N -0.4389(8) 0.8643(8) 0.9517(5) 0.017(2) Uani 1 1 d .
N8 N -0.3531(9) 0.9963(8) 1.0614(5) 0.017(2) Uani 1 1 d .
N9 N -0.0413(9) 1.2276(8) 1.3595(5) 0.022(2) Uani 1 1 d .
N10 N -0.0039(10) 1.1706(9) 1.4058(6) 0.029(3) Uani 1 1 d .
N11 N 0.3055(8) 1.3994(8) 1.7042(5) 0.018(2) Uani 1 1 d .
N12 N 0.4011(8) 1.5317(8) 1.8097(5) 0.019(2) Uani 1 1 d .
N13 N -0.3547(9) 0.6994(9) 0.8395(5) 0.018(2) Uani 1 1 d .
N14 N -0.2201(9) 0.6732(9) 0.7701(6) 0.023(2) Uani 1 1 d .
N15 N 0.0179(11) 0.5861(10) 0.5256(7) 0.039(3) Uani 1 1 d .
N16 N -0.0474(11) 0.5726(10) 0.4566(6) 0.032(3) Uani 1 1 d .
N17 N 0.1907(8) 0.5161(8) 0.2082(5) 0.0150(19) Uiso 1 1 d .
N18 N 0.3185(9) 0.4735(9) 0.1371(6) 0.023(2) Uani 1 1 d .
N19 N -0.3090(9) 0.9343(8) 0.6514(5) 0.016(2) Uani 1 1 d .
N20 N -0.1864(9) 0.8900(9) 0.5757(5) 0.020(2) Uani 1 1 d .
N21 N 0.0630(13) 0.8350(13) 0.3178(9) 0.069(5) Uani 1 1 d D
N22 N 0.1310(9) 1.1325(9) 1.1821(5) 0.024(2) Uani 1 1 d .
N23 N -0.1971(9) 1.1620(9) 0.9121(5) 0.024(2) Uani 1 1 d .
N24 N -0.3332(9) 1.1047(8) 0.7952(5) 0.018(2) Uani 1 1 d .
N25 N 0.4490(8) 0.2903(8) 0.1693(5) 0.018(2) Uani 1 1 d .
N26 N 0.5303(9) 0.2206(8) 0.2686(5) 0.017(2) Uani 1 1 d .
N27 N 0.8157(8) 0.1908(9) 0.5550(6) 0.022(2) Uani 1 1 d .
N28 N -0.1518(9) 0.2735(8) -0.3852(6) 0.024(2) Uani 1 1 d .
N29 N 0.1815(9) 0.2375(8) -0.1174(5) 0.019(2) Uani 1 1 d .
N30 N 0.3230(8) 0.2930(8) -0.0024(5) 0.019(2) Uani 1 1 d .
C1 C -0.6805(10) 0.7485(11) 0.9938(7) 0.019(3) Uani 1 1 d .
H1 H -0.6107 0.7955 1.0305 0.022 Uiso 1 1 calc R
C2 C -0.7982(11) 0.6328(11) 0.8916(7) 0.025(3) Uani 1 1 d .
H2 H -0.8245 0.5884 0.8407 0.031 Uiso 1 1 calc R
C3 C -0.8708(11) 0.6435(11) 0.9389(7) 0.022(3) Uiso 1 1 d .
H3 H -0.9531 0.6037 0.9305 0.027 Uiso 1 1 calc R
C4 C -0.8401(10) 0.7641(13) 1.0730(7) 0.029(3) Uani 1 1 d D
C5 C -0.7545(14) 0.7959(12) 1.1482(6) 0.035(3) Uani 1 1 d D
H5 H -0.6710 0.8005 1.1527 0.042 Uiso 1 1 calc R
C6 C -0.7987(16) 0.8201(14) 1.2148(8) 0.056(5) Uani 1 1 d D
H6 H -0.7417 0.8471 1.2637 0.067 Uiso 1 1 calc R
C7 C -0.9287(14) 0.8053(15) 1.2118(9) 0.051(4) Uiso 1 1 d D
C8 C -1.0010(15) 0.7820(13) 1.1350(9) 0.071(8) Uani 1 1 d D
H8 H -1.0843 0.7793 1.1291 0.085 Uiso 1 1 calc R
C9 C -0.9622(13) 0.7626(16) 1.0671(9) 0.051(5) Uani 1 1 d D
H9 H -1.0171 0.7486 1.0177 0.061 Uiso 1 1 calc R
C10 C -0.5376(11) 1.0771(11) 0.5480(7) 0.020(3) Uani 1 1 d .
H10 H -0.5751 1.0076 0.5161 0.024 Uiso 1 1 calc R
C11 C -0.4292(12) 1.2135(10) 0.6449(7) 0.024(3) Uani 1 1 d .
H11 H -0.3778 1.2526 0.6939 0.029 Uiso 1 1 calc R
C12 C -0.4799(11) 1.2546(10) 0.5890(7) 0.026(3) Uani 1 1 d .
H12 H -0.4696 1.3284 0.5911 0.031 Uiso 1 1 calc R
C13 C -0.6212(11) 1.1799(10) 0.4497(6) 0.019(3) Uani 1 1 d .
C14 C -0.6782(13) 1.0867(12) 0.3906(7) 0.033(3) Uani 1 1 d .
H14 H -0.6684 1.0195 0.3975 0.040 Uiso 1 1 calc R
C15 C -0.7501(12) 1.0963(11) 0.3212(7) 0.028(3) Uani 1 1 d .
H15 H -0.7907 1.0344 0.2810 0.033 Uiso 1 1 calc R
C16 C -0.7619(10) 1.1932(10) 0.3110(7) 0.018(3) Uani 1 1 d .
C17 C -0.7048(10) 1.2862(10) 0.3713(7) 0.019(2) Uani 1 1 d .
H17 H -0.7130 1.3537 0.3637 0.022 Uiso 1 1 calc R
C18 C -0.6367(11) 1.2780(11) 0.4414(7) 0.024(3) Uani 1 1 d .
H18 H -0.6014 1.3390 0.4830 0.029 Uiso 1 1 calc R
C19 C -0.3697(10) 0.8876(9) 1.0272(7) 0.017(3) Uani 1 1 d .
H19 H -0.3383 0.8387 1.0521 0.021 Uiso 1 1 calc R
C20 C -0.4660(11) 0.9547(11) 0.9368(7) 0.027(3) Uani 1 1 d .
H20 H -0.5111 0.9604 0.8885 0.033 Uiso 1 1 calc R
C21 C -0.4145(12) 1.0429(11) 1.0071(7) 0.028(3) Uani 1 1 d .
H21 H -0.4213 1.1138 1.0139 0.034 Uiso 1 1 calc R
C22 C -0.2739(10) 1.0530(10) 1.1370(7) 0.020(3) Uani 1 1 d .
C23 C -0.2530(10) 1.1628(11) 1.1618(7) 0.026(3) Uani 1 1 d .
H23 H -0.2932 1.2007 1.1302 0.031 Uiso 1 1 calc R
C24 C -0.1716(12) 1.2178(10) 1.2344(7) 0.024(3) Uani 1 1 d .
H24 H -0.1526 1.2934 1.2486 0.029 Uiso 1 1 calc R
C25 C -0.1186(12) 1.1640(13) 1.2853(7) 0.028(3) Uani 1 1 d .
C26 C -0.1378(12) 1.0506(11) 1.2591(7) 0.027(3) Uani 1 1 d .
H26 H -0.0945 1.0133 1.2896 0.033 Uiso 1 1 calc R
C27 C -0.2201(14) 0.9965(11) 1.1889(7) 0.034(3) Uani 1 1 d .
H27 H -0.2411 0.9208 1.1750 0.041 Uiso 1 1 calc R
C28 C 0.0747(11) 1.2363(9) 1.4800(7) 0.017(2) Uani 1 1 d .
C29 C 0.0997(12) 1.3452(12) 1.5009(7) 0.031(3) Uani 1 1 d .
H29 H 0.0649 1.3837 1.4671 0.037 Uiso 1 1 calc R
C30 C 0.1808(13) 1.4001(11) 1.5760(8) 0.033(3) Uani 1 1 d .
H30 H 0.2012 1.4755 1.5919 0.039 Uiso 1 1 calc R
C31 C 0.2304(11) 1.3390(10) 1.6265(7) 0.021(3) Uani 1 1 d .
C32 C 0.2016(12) 1.2261(10) 1.6024(7) 0.026(3) Uani 1 1 d .
H32 H 0.2344 1.1854 1.6350 0.031 Uiso 1 1 calc R
C33 C 0.1246(12) 1.1774(10) 1.5301(6) 0.025(3) Uani 1 1 d .
H33 H 0.1045 1.1020 1.5135 0.031 Uiso 1 1 calc R
C34 C 0.3322(11) 1.5031(11) 1.7353(6) 0.022(3) Uani 1 1 d .
H34 H 0.3059 1.5524 1.7082 0.026 Uiso 1 1 calc R
C35 C 0.3581(11) 1.3515(10) 1.7618(7) 0.023(3) Uani 1 1 d .
H35 H 0.3545 1.2782 1.7572 0.028 Uiso 1 1 calc R
C36 C 0.4162(11) 1.4351(10) 1.8265(7) 0.023(3) Uani 1 1 d .
H36 H 0.4596 1.4278 1.8747 0.027 Uiso 1 1 calc R
C37 C -0.3394(11) 0.6506(9) 0.7714(6) 0.014(2) Uani 1 1 d .
H37 H -0.4040 0.6060 0.7296 0.017 Uiso 1 1 calc R
C38 C -0.2375(10) 0.7613(11) 0.8823(6) 0.018(3) Uani 1 1 d .
H38 H -0.2176 0.8069 0.9324 0.022 Uiso 1 1 calc R
C39 C -0.1541(13) 0.7432(12) 0.8369(8) 0.032(3) Uani 1 1 d .
H39 H -0.0687 0.7742 0.8510 0.039 Uiso 1 1 calc R
C40 C -0.1704(13) 0.6357(13) 0.7061(7) 0.033(3) Uani 1 1 d .
C41 C -0.2385(14) 0.6086(12) 0.6293(8) 0.036(4) Uani 1 1 d .
H41 H -0.3227 0.6039 0.6172 0.044 Uiso 1 1 calc R
C42 C -0.1783(16) 0.5883(11) 0.5698(7) 0.042(4) Uani 1 1 d .
H42 H -0.2234 0.5696 0.5173 0.050 Uiso 1 1 calc R
C43 C -0.0568(12) 0.5950(11) 0.5861(7) 0.026(3) Uiso 1 1 d .
C44 C 0.0061(13) 0.6186(13) 0.6580(9) 0.038(4) Uani 1 1 d .
H44 H 0.0902 0.6227 0.6679 0.046 Uiso 1 1 calc R
C45 C -0.0448(12) 0.6380(12) 0.7210(9) 0.031(3) Uani 1 1 d .
H45 H 0.0029 0.6524 0.7727 0.037 Uiso 1 1 calc R
C46 C 0.0249(12) 0.5606(11) 0.3980(8) 0.030(3) Uani 1 1 d .
C47 C -0.0471(13) 0.5309(13) 0.3226(8) 0.032(3) Uani 1 1 d .
H47 H -0.1318 0.5236 0.3135 0.039 Uiso 1 1 calc R
C48 C 0.0068(12) 0.5110(11) 0.2586(7) 0.023(3) Uani 1 1 d .
H48 H -0.0419 0.4834 0.2070 0.028 Uiso 1 1 calc R
C49 C 0.1335(10) 0.5337(10) 0.2747(7) 0.016(2) Uani 1 1 d .
C50 C 0.2087(14) 0.5676(13) 0.3507(7) 0.032(3) Uani 1 1 d .
H50 H 0.2942 0.5801 0.3600 0.039 Uiso 1 1 calc R
C51 C 0.1516(14) 0.5823(11) 0.4133(8) 0.036(4) Uani 1 1 d .
H51 H 0.1995 0.6067 0.4652 0.043 Uiso 1 1 calc R
C52 C 0.2900(11) 0.4739(11) 0.2061(7) 0.023(3) Uani 1 1 d .
H52 H 0.3311 0.4493 0.2472 0.027 Uiso 1 1 calc R
C53 C 0.1551(12) 0.5403(11) 0.1384(8) 0.027(3) Uani 1 1 d .
H53 H 0.0898 0.5697 0.1233 0.032 Uiso 1 1 calc R
C54 C 0.2332(9) 0.5135(10) 0.0929(6) 0.014(2) Uani 1 1 d .
H54 H 0.2292 0.5211 0.0411 0.017 Uiso 1 1 calc R
C55 C -0.2845(11) 0.9271(10) 0.5791(6) 0.019(3) Uani 1 1 d .
H55 H -0.3308 0.9459 0.5368 0.022 Uiso 1 1 calc R
C56 C -0.2179(10) 0.8949(10) 0.6948(7) 0.018(2) Uani 1 1 d .
H56 H -0.2108 0.8880 0.7469 0.022 Uiso 1 1 calc R
C57 C -0.1422(12) 0.8686(11) 0.6484(7) 0.025(3) Uani 1 1 d .
H57 H -0.0746 0.8418 0.6628 0.030 Uiso 1 1 calc R
C58 C -0.1377(12) 0.8736(13) 0.5079(7) 0.032(3) Uani 1 1 d D
C59 C -0.2162(15) 0.8303(15) 0.4299(8) 0.045(4) Uani 1 1 d D
H59 H -0.3023 0.8104 0.4201 0.054 Uiso 1 1 calc R
C60 C -0.154(2) 0.8200(17) 0.3692(9) 0.078(8) Uani 1 1 d D
H60 H -0.2050 0.7966 0.3180 0.094 Uiso 1 1 calc R
C61 C -0.0258(19) 0.8401(15) 0.3746(9) 0.084(9) Uani 1 1 d D
C62 C 0.0399(16) 0.8719(13) 0.4522(9) 0.054(5) Uani 1 1 d D
H62 H 0.1251 0.8815 0.4617 0.065 Uiso 1 1 calc R
C63 C -0.0078(12) 0.8913(14) 0.5185(8) 0.036(4) Uani 1 1 d D
H63 H 0.0449 0.9156 0.5691 0.044 Uiso 1 1 calc R
C64 C -0.2310(10) 1.0956(10) 0.8386(7) 0.020(3) Uani 1 1 d .
H64 H -0.1865 1.0490 0.8210 0.023 Uiso 1 1 calc R
C65 C -0.3677(11) 1.1831(11) 0.8432(6) 0.022(3) Uani 1 1 d .
H65 H -0.4380 1.2061 0.8277 0.027 Uiso 1 1 calc R
C66 C -0.2887(11) 1.2209(11) 0.9133(7) 0.022(3) Uiso 1 1 d .
H66 H -0.2917 1.2743 0.9546 0.027 Uiso 1 1 calc R
C67 C -0.1030(11) 1.1613(11) 0.9790(7) 0.023(3) Uani 1 1 d .
C68 C -0.0691(14) 1.0671(12) 0.9815(8) 0.037(4) Uani 1 1 d .
H68 H -0.0985 1.0093 0.9372 0.045 Uiso 1 1 calc R
C69 C 0.0093(17) 1.0566(15) 1.0499(9) 0.055(5) Uani 1 1 d .
H69 H 0.0289 0.9917 1.0537 0.065 Uiso 1 1 calc R
C70 C 0.0574(10) 1.1520(10) 1.1136(7) 0.018(3) Uani 1 1 d .
C71 C 0.0233(11) 1.2434(11) 1.1085(7) 0.024(3) Uani 1 1 d .
H71 H 0.0545 1.3037 1.1509 0.028 Uiso 1 1 calc R
C72 C -0.0597(9) 1.2491(11) 1.0393(6) 0.019(3) Uani 1 1 d .
H72 H -0.0834 1.3123 1.0358 0.023 Uiso 1 1 calc R
C73 C 0.5221(11) 0.3091(9) 0.2406(7) 0.016(2) Uani 1 1 d .
H73 H 0.5652 0.3792 0.2697 0.020 Uiso 1 1 calc R
C74 C 0.4055(11) 0.1778(11) 0.1473(7) 0.026(3) Uani 1 1 d .
H74 H 0.3509 0.1386 0.0993 0.031 Uiso 1 1 calc R
C75 C 0.4560(11) 0.1310(13) 0.2084(7) 0.034(3) Uani 1 1 d .
H75 H 0.4427 0.0575 0.2085 0.041 Uiso 1 1 calc R
C76 C 0.6035(11) 0.2128(11) 0.3387(7) 0.024(3) Uani 1 1 d .
C77 C 0.6259(10) 0.1181(10) 0.3521(7) 0.017(3) Uani 1 1 d .
H77 H 0.5946 0.0552 0.3119 0.021 Uiso 1 1 calc R
C78 C 0.6924(11) 0.1140(11) 0.4226(7) 0.028(3) Uani 1 1 d .
H78 H 0.7055 0.0478 0.4296 0.033 Uiso 1 1 calc R
C79 C 0.7434(11) 0.2057(11) 0.4864(6) 0.021(3) Uani 1 1 d .
C80 C 0.7215(12) 0.3017(11) 0.4762(8) 0.031(3) Uani 1 1 d .
H80 H 0.7516 0.3622 0.5185 0.037 Uiso 1 1 calc R
C81 C 0.6543(12) 0.3117(10) 0.4031(7) 0.026(3) Uani 1 1 d .
H81 H 0.6425 0.3783 0.3959 0.031 Uiso 1 1 calc R
C82 C 0.2210(12) 0.3037(11) -0.0450(7) 0.026(3) Uani 1 1 d .
H82 H 0.1798 0.3528 -0.0266 0.031 Uiso 1 1 calc R
C83 C 0.3578(12) 0.2167(11) -0.0563(7) 0.026(3) Uani 1 1 d .
H83 H 0.4282 0.1924 -0.0448 0.031 Uiso 1 1 calc R
C84 C 0.2718(11) 0.1857(10) -0.1267(6) 0.020(3) Uani 1 1 d .
H84 H 0.2735 0.1387 -0.1722 0.024 Uiso 1 1 calc R
C85 C 0.0855(10) 0.2438(10) -0.1803(7) 0.020(3) Uani 1 1 d .
C86 C 0.0298(12) 0.1512(10) -0.2458(7) 0.026(3) Uani 1 1 d .
H86 H 0.0460 0.0846 -0.2438 0.031 Uiso 1 1 calc R
C87 C -0.0472(11) 0.1633(10) -0.3108(7) 0.024(3) Uani 1 1 d .
H87 H -0.0820 0.1036 -0.3534 0.029 Uiso 1 1 calc R
C88 C -0.0760(11) 0.2580(10) -0.3167(7) 0.024(3) Uani 1 1 d .
C89 C -0.0373(16) 0.3380(14) -0.2521(8) 0.043(4) Uani 1 1 d .
H89 H -0.0648 0.4001 -0.2519 0.051 Uiso 1 1 calc R
C90 C 0.0450(17) 0.3305(14) -0.1835(9) 0.051(5) Uani 1 1 d .
H90 H 0.0712 0.3884 -0.1394 0.061 Uiso 1 1 calc R
C91 C -0.5638(12) 0.7988(11) 0.7388(7) 0.026(3) Uani 1 1 d .
C92 C -0.6532(10) 0.7936(9) 0.6603(6) 0.018(2) Uani 1 1 d .
H92 H -0.6910 0.7169 0.6332 0.021 Uiso 1 1 calc R
C93 C -0.7550(10) 0.8456(11) 0.6700(7) 0.029(3) Uani 1 1 d .
H93A H -0.8121 0.8313 0.6186 0.035 Uiso 1 1 calc R
H93B H -0.8004 0.8103 0.7039 0.035 Uiso 1 1 calc R
C94 C -0.7156(12) 0.9651(11) 0.7038(7) 0.027(3) Uiso 1 1 d .
C95 C 0.5635(11) 0.5902(10) 0.0283(7) 0.018(3) Uani 1 1 d .
C96 C 0.6869(11) 0.6246(10) 0.0908(6) 0.024(3) Uani 1 1 d .
H96A H 0.6943 0.6941 0.1248 0.028 Uiso 1 1 calc R
H96B H 0.7541 0.6349 0.0644 0.028 Uiso 1 1 calc R
C97 C 0.7016(10) 0.5395(10) 0.1440(6) 0.019(2) Uani 1 1 d .
H97 H 0.7797 0.5703 0.1849 0.023 Uiso 1 1 calc R
C98 C 0.7061(13) 0.4312(12) 0.0951(7) 0.031(3) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O7 Zn1 O1 178.6(4) 1_456 .
O7 Zn1 N1 92.1(4) 1_456 .
O1 Zn1 N1 89.2(4) . .
O7 Zn1 N13 84.9(3) 1_456 .
O1 Zn1 N13 93.8(3) . .
N1 Zn1 N13 177.0(4) . .
O7 Zn1 N12 95.7(4) 1_456 1_444
O1 Zn1 N12 84.8(3) . 1_444
N1 Zn1 N12 92.7(4) . 1_444
N13 Zn1 N12 88.0(4) . 1_444
O7 Zn1 N7 83.8(3) 1_456 .
O1 Zn1 N7 95.8(3) . .
N1 Zn1 N7 87.3(4) . .
N13 Zn1 N7 92.0(4) . .
N12 Zn1 N7 179.4(4) 1_444 .
O4 Zn2 N6 88.2(4) . .
O4 Zn2 O2 88.3(3) . .
N6 Zn2 O2 172.2(3) . .
O4 Zn2 N19 171.1(4) . .
N6 Zn2 N19 96.5(4) . .
O2 Zn2 N19 86.1(4) . .
O4 Zn2 N24 90.0(3) . .
N6 Zn2 N24 97.7(4) . .
O2 Zn2 N24 89.3(3) . .
N19 Zn2 N24 96.8(4) . .
O4 Zn2 O3 82.8(3) . .
N6 Zn2 O3 94.5(3) . .
O2 Zn2 O3 78.1(3) . .
N19 Zn2 O3 89.3(3) . .
N24 Zn2 O3 165.6(3) . .
N30 Zn3 O6 88.5(3) . .
N30 Zn3 N18 96.2(4) . .
O6 Zn3 N18 89.6(4) . .
N30 Zn3 N25 95.2(4) . .
O6 Zn3 N25 172.3(3) . .
N18 Zn3 N25 96.7(4) . .
N30 Zn3 O9 93.7(3) . .
O6 Zn3 O9 88.0(3) . .
N18 Zn3 O9 169.7(4) . .
N25 Zn3 O9 85.0(4) . .
N30 Zn3 O8 170.0(3) . .
O6 Zn3 O8 85.2(3) . .
N18 Zn3 O8 91.5(3) . .
N25 Zn3 O8 90.2(4) . .
O9 Zn3 O8 78.4(3) . .
C91 O1 Zn1 130.0(7) . .
C91 O2 Zn2 112.6(8) . .
C92 O3 Zn2 102.2(5) . .
C94 O4 Zn2 130.6(8) . .
C95 O6 Zn3 130.1(8) . .
C95 O7 Zn1 145.7(7) . 1_654
C97 O8 Zn3 104.7(6) . .
C98 O9 Zn3 113.7(8) . .
C1 N1 C2 105.1(10) . .
C1 N1 Zn1 126.9(8) . .
C2 N1 Zn1 127.9(8) . .
C1 N2 C4 130.1(10) . .
C1 N2 C3 103.1(9) . .
C4 N2 C3 125.9(10) . .
N21 N3 C7 91.1(16) 1_456 .
N21 N3 C61 56.0(13) 1_456 1_456
C7 N3 C61 146.7(15) . 1_456
N22 N4 C16 111.7(11) 1_454 .
C12 N5 C10 106.0(10) . .
C12 N5 C13 127.6(11) . .
C10 N5 C13 126.3(10) . .
C10 N6 C11 106.0(11) . .
C10 N6 Zn2 127.6(9) . .
C11 N6 Zn2 123.8(7) . .
C20 N7 C19 108.3(10) . .
C20 N7 Zn1 127.6(8) . .
C19 N7 Zn1 123.0(8) . .
C21 N8 C19 109.2(9) . .
C21 N8 C22 125.5(10) . .
C19 N8 C22 124.9(10) . .
N10 N9 C25 113.1(10) . .
N9 N10 C28 112.2(9) . .
C34 N11 C35 107.3(9) . .
C34 N11 C31 128.9(10) . .
C35 N11 C31 123.8(10) . .
C34 N12 C36 104.2(10) . .
C34 N12 Zn1 125.5(9) . 1_666
C36 N12 Zn1 130.2(7) . 1_666
C37 N13 C38 105.2(9) . .
C37 N13 Zn1 130.8(8) . .
C38 N13 Zn1 123.9(7) . .
C39 N14 C37 108.5(10) . .
C39 N14 C40 124.7(12) . .
C37 N14 C40 126.6(10) . .
N16 N15 C43 111.5(11) . .
N15 N16 C46 111.2(12) . .
C53 N17 C52 107.9(10) . .
C53 N17 C49 125.0(10) . .
C52 N17 C49 127.1(10) . .
C52 N18 C54 106.4(10) . .
C52 N18 Zn3 127.0(9) . .
C54 N18 Zn3 126.0(7) . .
C55 N19 C56 103.9(10) . .
C55 N19 Zn2 129.0(8) . .
C56 N19 Zn2 127.0(7) . .
C55 N20 C57 108.3(10) . .
C55 N20 C58 125.3(10) . .
C57 N20 C58 126.4(11) . .
N3 N21 C61 90.3(16) 1_654 .
N3 N21 C7 54.9(13) 1_654 1_654
C61 N21 C7 144.9(12) . 1_654
N4 N22 C70 112.0(11) 1_656 .
C64 N23 C66 105.3(10) . .
C64 N23 C67 127.7(11) . .
C66 N23 C67 126.3(10) . .
C64 N24 C65 105.0(9) . .
C64 N24 Zn2 125.9(8) . .
C65 N24 Zn2 126.1(7) . .
C73 N25 C74 103.7(10) . .
C73 N25 Zn3 125.5(8) . .
C74 N25 Zn3 128.1(8) . .
C73 N26 C76 129.5(10) . .
C73 N26 C75 106.0(11) . .
C76 N26 C75 124.4(12) . .
N28 N27 C79 114.2(11) 1_656 .
N27 N28 C88 113.5(11) 1_454 .
C82 N29 C84 106.6(9) . .
C82 N29 C85 125.8(11) . .
C84 N29 C85 125.2(9) . .
C82 N30 C83 103.3(10) . .
C82 N30 Zn3 128.2(9) . .
C83 N30 Zn3 123.2(7) . .
N1 C1 N2 112.6(10) . .
C3 C2 N1 112.0(10) . .
C2 C3 N2 106.6(11) . .
C9 C4 N2 121.0(11) . .
C9 C4 C5 120.2(12) . .
N2 C4 C5 118.7(10) . .
C6 C5 C4 118.1(14) . .
C5 C6 C7 123.3(14) . .
C8 C7 C6 112.4(14) . .
C8 C7 N3 108.2(13) . .
C6 C7 N3 138.8(14) . .
C8 C7 N21 142.2(13) . 1_456
C6 C7 N21 105.2(11) . 1_456
N3 C7 N21 34.0(8) . 1_456
C9 C8 C7 126.5(15) . .
C8 C9 C4 118.6(15) . .
N6 C10 N5 111.2(11) . .
C12 C11 N6 107.9(10) . .
C11 C12 N5 108.9(11) . .
C18 C13 C14 121.7(11) . .
C18 C13 N5 118.6(11) . .
C14 C13 N5 119.4(11) . .
C15 C14 C13 118.2(13) . .
C16 C15 C14 120.7(12) . .
C15 C16 C17 120.5(11) . .
C15 C16 N4 126.4(11) . .
C17 C16 N4 113.1(11) . .
C18 C17 C16 119.7(12) . .
C13 C18 C17 119.1(12) . .
N7 C19 N8 109.0(11) . .
N7 C20 C21 110.0(10) . .
N8 C21 C20 103.4(11) . .
C23 C22 C27 118.7(10) . .
C23 C22 N8 120.5(11) . .
C27 C22 N8 120.7(11) . .
C22 C23 C24 120.0(12) . .
C25 C24 C23 121.8(12) . .
C24 C25 C26 118.2(11) . .
C24 C25 N9 117.2(12) . .
C26 C25 N9 124.4(11) . .
C27 C26 C25 119.4(12) . .
C26 C27 C22 121.2(12) . .
C29 C28 C33 121.8(11) . .
C29 C28 N10 124.3(11) . .
C33 C28 N10 114.0(10) . .
C28 C29 C30 118.1(12) . .
C31 C30 C29 119.5(12) . .
C32 C31 C30 120.4(11) . .
C32 C31 N11 123.1(11) . .
C30 C31 N11 116.5(11) . .
C33 C32 C31 118.2(11) . .
C32 C33 C28 122.1(11) . .
N11 C34 N12 113.4(11) . .
C36 C35 N11 105.2(11) . .
C35 C36 N12 109.9(11) . .
N13 C37 N14 111.6(10) . .
N13 C38 C39 107.8(10) . .
N14 C39 C38 106.7(12) . .
C41 C40 C45 118.7(12) . .
C41 C40 N14 121.6(13) . .
C45 C40 N14 119.4(11) . .
C40 C41 C42 118.0(14) . .
C43 C42 C41 121.8(12) . .
C44 C43 C42 120.1(12) . .
C44 C43 N15 114.7(11) . .
C42 C43 N15 125.0(12) . .
C43 C44 C45 122.8(13) . .
C44 C45 C40 118.6(13) . .
C47 C46 C51 121.5(11) . .
C47 C46 N16 112.2(12) . .
C51 C46 N16 126.2(13) . .
C46 C47 C48 119.8(12) . .
C49 C48 C47 117.7(12) . .
C48 C49 C50 123.1(11) . .
C48 C49 N17 118.2(10) . .
C50 C49 N17 118.7(10) . .
C49 C50 C51 117.6(13) . .
C46 C51 C50 119.9(12) . .
N18 C52 N17 110.0(11) . .
N17 C53 C54 107.1(11) . .
C53 C54 N18 108.5(10) . .
N20 C55 N19 112.0(10) . .
C57 C56 N19 109.6(11) . .
C56 C57 N20 106.1(11) . .
C63 C58 N20 119.2(10) . .
C63 C58 C59 118.7(12) . .
N20 C58 C59 121.9(12) . .
C60 C59 C58 115.2(15) . .
C59 C60 C61 129.3(15) . .
C62 C61 C60 110.5(13) . .
C62 C61 N21 110.9(15) . .
C60 C61 N21 138.5(14) . .
C62 C61 N3 144.1(15) . 1_654
C60 C61 N3 105.2(13) . 1_654
N21 C61 N3 33.6(7) . 1_654
C61 C62 C63 126.7(15) . .
C62 C63 C58 119.3(13) . .
N24 C64 N23 112.5(10) . .
C66 C65 N24 111.8(11) . .
C65 C66 N23 105.4(10) . .
C72 C67 C68 122.5(12) . .
C72 C67 N23 118.9(12) . .
C68 C67 N23 118.4(10) . .
C67 C68 C69 120.9(13) . .
C68 C69 C70 116.1(14) . .
C71 C70 N22 126.2(10) . .
C71 C70 C69 121.2(12) . .
N22 C70 C69 112.3(12) . .
C70 C71 C72 120.8(11) . .
C67 C72 C71 118.5(12) . .
N25 C73 N26 115.6(10) . .
N25 C74 C75 110.3(10) . .
N26 C75 C74 104.4(13) . .
C77 C76 N26 123.5(11) . .
C77 C76 C81 118.8(11) . .
N26 C76 C81 117.7(12) . .
C78 C77 C76 121.0(11) . .
C77 C78 C79 122.9(13) . .
C80 C79 N27 125.1(11) . .
C80 C79 C78 118.2(11) . .
N27 C79 C78 116.7(12) . .
C79 C80 C81 121.6(11) . .
C80 C81 C76 117.5(12) . .
N30 C82 N29 114.0(12) . .
C84 C83 N30 109.2(11) . .
C83 C84 N29 106.6(10) . .
C90 C85 N29 124.3(11) . .
C90 C85 C86 116.8(12) . .
N29 C85 C86 118.9(11) . .
C87 C86 C85 118.5(12) . .
C86 C87 C88 123.4(11) . .
C89 C88 C87 117.3(13) . .
C89 C88 N28 118.4(13) . .
C87 C88 N28 124.2(11) . .
C88 C89 C90 121.1(15) . .
C85 C90 C89 121.9(13) . .
O1 C91 O2 126.6(11) . .
O1 C91 C92 115.2(11) . .
O2 C91 C92 117.9(12) . .
O3 C92 C93 105.8(10) . .
O3 C92 C91 112.0(9) . .
C93 C92 C91 113.8(9) . .
C94 C93 C92 116.1(10) . .
O4 C94 O5 123.5(12) . .
O4 C94 C93 122.2(12) . .
O5 C94 C93 114.0(11) . .
O6 C95 O7 125.8(11) . .
O6 C95 C96 126.5(12) . .
O7 C95 C96 107.7(10) . .
C95 C96 C97 113.7(10) . .
O8 C97 C98 110.3(10) . .
O8 C97 C96 109.8(9) . .
C98 C97 C96 111.6(9) . .
O10 C98 O9 126.2(12) . .
O10 C98 C97 115.5(12) . .
O9 C98 C97 117.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 2.068(8) 1_456
Zn1 O1 2.079(7) .
Zn1 N1 2.117(9) .
Zn1 N13 2.141(10) .
Zn1 N12 2.177(10) 1_444
Zn1 N7 2.190(10) .
Zn2 O4 2.084(8) .
Zn2 N6 2.097(11) .
Zn2 O2 2.099(8) .
Zn2 N19 2.113(10) .
Zn2 N24 2.133(9) .
Zn2 O3 2.196(8) .
Zn3 N30 2.078(9) .
Zn3 O6 2.089(9) .
Zn3 N18 2.107(10) .
Zn3 N25 2.123(10) .
Zn3 O9 2.128(8) .
Zn3 O8 2.155(8) .
O1 C91 1.230(16) .
O2 C91 1.261(16) .
O3 C92 1.470(13) .
O4 C94 1.223(15) .
O5 C94 1.299(16) .
O6 C95 1.210(15) .
O7 C95 1.331(15) .
O7 Zn1 2.068(8) 1_654
O8 C97 1.451(13) .
O9 C98 1.268(16) .
O10 C98 1.228(16) .
N1 C1 1.293(15) .
N1 C2 1.380(15) .
N2 C1 1.392(15) .
N2 C4 1.403(16) .
N2 C3 1.426(16) .
N3 N21 1.05(2) 1_456
N3 C7 1.532(17) .
N3 C61 1.89(2) 1_456
N4 N22 1.274(14) 1_454
N4 C16 1.465(15) .
N5 C12 1.370(15) .
N5 C10 1.371(17) .
N5 C13 1.472(14) .
N6 C10 1.279(15) .
N6 C11 1.435(16) .
N7 C20 1.334(17) .
N7 C19 1.355(14) .
N8 C21 1.382(15) .
N8 C19 1.388(15) .
N8 C22 1.424(14) .
N9 N10 1.271(14) .
N9 C25 1.420(15) .
N10 C28 1.433(15) .
N11 C34 1.300(16) .
N11 C35 1.390(16) .
N11 C31 1.447(13) .
N12 C34 1.334(14) .
N12 C36 1.375(17) .
N12 Zn1 2.177(10) 1_666
N13 C37 1.327(14) .
N13 C38 1.380(15) .
N14 C39 1.324(17) .
N14 C37 1.333(15) .
N14 C40 1.427(15) .
N15 N16 1.258(15) .
N15 C43 1.501(17) .
N16 C46 1.458(16) .
N17 C53 1.334(16) .
N17 C52 1.376(16) .
N17 C49 1.465(14) .
N18 C52 1.322(16) .
N18 C54 1.380(15) .
N19 C55 1.355(15) .
N19 C56 1.415(15) .
N20 C55 1.328(16) .
N20 C57 1.384(15) .
N20 C58 1.421(16) .
N21 N3 1.05(2) 1_654
N21 C61 1.566(16) .
N21 C7 1.87(2) 1_654
N22 N4 1.274(14) 1_656
N22 C70 1.429(15) .
N23 C64 1.359(14) .
N23 C66 1.435(17) .
N23 C67 1.437(16) .
N24 C64 1.308(15) .
N24 C65 1.392(15) .
N25 C73 1.316(15) .
N25 C74 1.385(17) .
N26 C73 1.340(16) .
N26 C76 1.386(16) .
N26 C75 1.402(16) .
N27 N28 1.296(13) 1_656
N27 C79 1.396(15) .
N28 N27 1.296(13) 1_454
N28 C88 1.418(16) .
N29 C82 1.341(14) .
N29 C84 1.380(15) .
N29 C85 1.428(15) .
N30 C82 1.309(16) .
N30 C83 1.434(16) .
C2 C3 1.302(18) .
C4 C9 1.375(14) .
C4 C5 1.416(14) .
C5 C6 1.386(14) .
C6 C7 1.445(16) .
C7 C8 1.387(16) .
C7 N21 1.87(2) 1_456
C8 C9 1.364(15) .
C11 C12 1.301(18) .
C13 C18 1.352(18) .
C13 C14 1.383(18) .
C14 C15 1.377(17) .
C15 C16 1.334(19) .
C16 C17 1.392(16) .
C17 C18 1.364(17) .
C20 C21 1.454(18) .
C22 C23 1.365(18) .
C22 C27 1.405(18) .
C23 C24 1.389(15) .
C24 C25 1.364(19) .
C25 C26 1.416(19) .
C26 C27 1.362(16) .
C28 C29 1.343(18) .
C28 C33 1.389(18) .
C29 C30 1.420(17) .
C30 C31 1.412(18) .
C31 C32 1.393(17) .
C32 C33 1.352(16) .
C35 C36 1.367(16) .
C38 C39 1.397(18) .
C40 C41 1.366(19) .
C40 C45 1.402(19) .
C41 C42 1.39(2) .
C42 C43 1.34(2) .
C43 C44 1.276(19) .
C44 C45 1.369(17) .
C46 C47 1.358(19) .
C46 C51 1.37(2) .
C47 C48 1.407(18) .
C48 C49 1.370(16) .
C49 C50 1.380(16) .
C50 C51 1.399(19) .
C53 C54 1.379(17) .
C56 C57 1.363(17) .
C58 C63 1.418(14) .
C58 C59 1.427(15) .
C59 C60 1.40(2) .
C60 C61 1.412(18) .
C61 C62 1.369(13) .
C61 N3 1.89(2) 1_654
C62 C63 1.398(14) .
C65 C66 1.317(16) .
C67 C72 1.339(17) .
C67 C68 1.370(19) .
C68 C69 1.40(2) .
C69 C70 1.437(18) .
C70 C71 1.343(17) .
C71 C72 1.418(16) .
C74 C75 1.42(2) .
C76 C77 1.361(19) .
C76 C81 1.475(16) .
C77 C78 1.342(17) .
C78 C79 1.409(18) .
C79 C80 1.36(2) .
C80 C81 1.410(18) .
C83 C84 1.357(16) .
C85 C90 1.32(2) .
C85 C86 1.438(16) .
C86 C87 1.359(16) .
C87 C88 1.360(18) .
C88 C89 1.326(19) .
C89 C90 1.41(2) .
C91 C92 1.534(15) .
C92 C93 1.500(17) .
C93 C94 1.487(19) .
C95 C96 1.529(16) .
C96 C97 1.582(17) .
C97 C98 1.537(18) .
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 0.181 0.933 0.904 58.1 0.8
2 0.498 0.690 0.391 181.0 21.5
3 0.776 0.469 0.879 58.9 3.1
