#------------------------------------------------------------------------------
#$Date: 2017-05-04 09:47:00 +0300 (Thu, 04 May 2017) $
#$Revision: 195977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345804.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_4345804
loop_
_publ_author_name
'Gu, Tian-Yi'
'Dai, Ming'
'Young, David James'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Luminescent Zn(II) Coordination Polymers for Highly Selective Sensing of
 Cr(III) and Cr(VI) in Water.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4669
_journal_page_last               4679
_journal_paper_doi               10.1021/acs.inorgchem.7b00311
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C78 H54 N6 O8 Zn2, H2 O'
_chemical_formula_sum            'C78 H56 N6 O9 Zn2'
_chemical_formula_weight         1352.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.896(11)
_cell_angle_beta                 99.104(12)
_cell_angle_gamma                102.543(12)
_cell_formula_units_Z            2
_cell_length_a                   11.780(6)
_cell_length_b                   11.799(5)
_cell_length_c                   24.110(11)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.37
_cell_volume                     3112(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7579
_reflns_number_total             11392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00311_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        3112(2)
_cod_database_code               4345804
_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_min   0.843
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-2
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_adp
Zn1 Zn 0.18274(10) 0.93921(10) 0.38118(5) 0.0392(4) Uani 1 1 d . .
Zn2 Zn 0.08860(10) 0.81779(10) 0.14325(5) 0.0379(4) Uani 1 1 d . .
N1 N 0.1545(7) 0.6937(7) 0.0943(4) 0.038(2) Uani 1 1 d . .
N2 N 0.3144(11) 0.0574(9) -0.3819(4) 0.053(3) Uani 1 1 d . .
N3 N 0.9739(11) -0.1054(11) 0.1025(4) 0.0694(16) Uani 1 1 d . .
N4 N 0.2868(6) 0.8590(7) 0.4296(3) 0.0313(18) Uani 1 1 d . .
N5 N 1.1270(7) 0.0736(7) 0.4356(4) 0.0363(19) Uani 1 1 d . .
N6 N 0.9508(11) 0.7031(9) 0.9132(5) 0.061(3) Uani 1 1 d . .
O1 O 0.3092(7) 1.0182(9) 0.3478(4) 0.070(3) Uani 1 1 d . .
O2 O 0.1948(7) 1.0928(7) 0.2923(4) 0.057(2) Uani 1 1 d . .
O3 O 0.2322(6) 0.9237(6) 0.1929(3) 0.0444(18) Uani 1 1 d . .
O4 O 0.2566(7) 1.0354(8) 0.1294(4) 0.054(2) Uani 1 1 d . .
O5 O 0.0237(6) 0.8495(6) 0.3414(3) 0.0431(18) Uani 1 1 d . .
O6 O 0.0775(8) 0.6799(7) 0.3116(4) 0.064(2) Uani 1 1 d . .
O7 O 0.0106(6) 0.7603(6) 0.2036(3) 0.0438(18) Uani 1 1 d . .
O8 O -0.1170(7) 0.6371(8) 0.1264(4) 0.055(2) Uani 1 1 d . .
C1 C 0.1244(14) 0.6476(13) 0.0355(6) 0.071(4) Uani 1 1 d . .
H1A H 0.0709 0.6762 0.0133 0.085 Uiso 1 1 calc R U
C2 C 0.1714(14) 0.5596(14) 0.0083(6) 0.079(5) Uani 1 1 d . .
H2A H 0.1417 0.5232 -0.0313 0.095 Uiso 1 1 calc R U
C3 C 0.2602(11) 0.5237(11) 0.0372(5) 0.049(3) Uani 1 1 d . .
C4 C 0.2879(15) 0.5686(15) 0.0968(6) 0.082(5) Uani 1 1 d . .
H4A H 0.3416 0.5404 0.1192 0.099 Uiso 1 1 calc R U
C5 C 0.2374(14) 0.6551(13) 0.1242(5) 0.069(4) Uani 1 1 d . .
H5A H 0.2618 0.6873 0.1643 0.083 Uiso 1 1 calc R U
C6 C 0.3095(11) 0.4308(10) 0.0063(5) 0.053(3) Uani 1 1 d . .
H6A H 0.2835 0.4054 -0.0340 0.063 Uiso 1 1 calc R U
C7 C 0.3862(13) 0.3795(15) 0.0293(6) 0.075(5) Uani 1 1 d . .
H7A H 0.4077 0.4003 0.0698 0.090 Uiso 1 1 calc R U
C8 C 0.4431(13) 0.2902(13) -0.0031(5) 0.065(4) Uani 1 1 d . .
C9 C 0.4190(12) 0.2558(12) -0.0636(5) 0.060(4) Uani 1 1 d . .
H9A H 0.3624 0.2829 -0.0848 0.072 Uiso 1 1 calc R U
C10 C 0.4791(12) 0.1811(11) -0.0926(6) 0.056(3) Uani 1 1 d . .
C11 C 0.5625(12) 0.1391(11) -0.0618(6) 0.061(3) Uani 1 1 d . .
H11A H 0.6037 0.0907 -0.0818 0.073 Uiso 1 1 calc R U
C12 C 0.5857(12) 0.1688(12) -0.0008(6) 0.060(3) Uani 1 1 d . .
C13 C 0.5265(15) 0.2474(15) 0.0287(6) 0.079(5) Uani 1 1 d . .
H13A H 0.5430 0.2706 0.0692 0.094 Uiso 1 1 calc R U
C14 C 0.4571(13) 0.1465(12) -0.1585(5) 0.057(3) Uani 1 1 d . .
H14A H 0.5181 0.1234 -0.1744 0.068 Uiso 1 1 calc R U
C15 C 0.3679(11) 0.1453(10) -0.1938(5) 0.047(3) Uani 1 1 d . .
H15A H 0.3059 0.1671 -0.1783 0.057 Uiso 1 1 calc R U
C16 C 0.3500(10) 0.1133(9) -0.2569(6) 0.045(3) Uani 1 1 d . .
C17 C 0.2399(11) 0.0806(11) -0.2931(6) 0.055(3) Uani 1 1 d . .
H17A H 0.1734 0.0746 -0.2766 0.066 Uiso 1 1 calc R U
C18 C 0.2225(11) 0.0562(10) -0.3531(6) 0.054(3) Uani 1 1 d . .
H18A H 0.1452 0.0381 -0.3749 0.065 Uiso 1 1 calc R U
C19 C 0.4203(11) 0.0897(12) -0.3476(6) 0.063(4) Uani 1 1 d . .
H19A H 0.4851 0.0927 -0.3653 0.075 Uiso 1 1 calc R U
C20 C 0.4445(11) 0.1196(12) -0.2881(6) 0.059(3) Uani 1 1 d . .
H20A H 0.5233 0.1443 -0.2675 0.070 Uiso 1 1 calc R U
C21 C 0.6721(13) 0.1237(13) 0.0357(6) 0.074(4) Uani 1 1 d . .
H21A H 0.6822 0.1491 0.0760 0.089 Uiso 1 1 calc R U
C22 C 0.7331(14) 0.0529(13) 0.0154(6) 0.067(4) Uani 1 1 d . .
H22A H 0.7259 0.0332 -0.0247 0.080 Uiso 1 1 calc R U
C23 C 0.8138(14) -0.0015(14) 0.0486(6) 0.0694(16) Uani 1 1 d . .
C24 C 0.8868(13) -0.0576(13) 0.0201(6) 0.0694(16) Uani 1 1 d . .
H24A H 0.8834 -0.0607 -0.0190 0.083 Uiso 1 1 calc R U
C25 C 0.9623(13) -0.1075(13) 0.0467(6) 0.0694(16) Uani 1 1 d . .
H25A H 1.0089 -0.1455 0.0252 0.083 Uiso 1 1 calc R U
C26 C 0.9230(13) -0.0333(13) 0.1324(6) 0.0694(16) Uani 1 1 d . .
H26A H 0.9387 -0.0182 0.1727 0.083 Uiso 1 1 calc R U
C27 C 0.8464(13) 0.0211(14) 0.1058(5) 0.0694(16) Uani 1 1 d . .
H27A H 0.8163 0.0763 0.1291 0.083 Uiso 1 1 calc R U
C28 C 0.3393(15) 0.9053(15) 0.4866(5) 0.088(6) Uani 1 1 d . .
H28A H 0.3181 0.9710 0.5074 0.106 Uiso 1 1 calc R U
C29 C 0.4213(15) 0.8616(15) 0.5155(6) 0.082(5) Uani 1 1 d . .
H29A H 0.4484 0.8939 0.5556 0.098 Uiso 1 1 calc R U
C30 C 0.4666(9) 0.7697(9) 0.4871(4) 0.037(2) Uani 1 1 d . .
C31 C 0.4090(11) 0.7214(10) 0.4291(5) 0.054(3) Uani 1 1 d . .
H31A H 0.4300 0.6570 0.4070 0.065 Uiso 1 1 calc R U
C32 C 0.3225(9) 0.7650(9) 0.4033(5) 0.047(3) Uani 1 1 d . .
H32A H 0.2856 0.7264 0.3646 0.057 Uiso 1 1 calc R U
C33 C 0.5567(10) 0.7303(10) 0.5182(5) 0.043(3) Uani 1 1 d . .
H33A H 0.5922 0.7762 0.5561 0.052 Uiso 1 1 calc R U
C34 C 0.5964(8) 0.6317(9) 0.4978(4) 0.032(2) Uani 1 1 d . .
H34A H 0.5636 0.5871 0.4594 0.038 Uiso 1 1 calc R U
C35 C 0.6849(8) 0.5912(9) 0.5309(4) 0.033(2) Uani 1 1 d . .
C36 C 0.7165(9) 0.6291(8) 0.5921(4) 0.032(2) Uani 1 1 d . .
H36A H 0.6804 0.6839 0.6115 0.038 Uiso 1 1 calc R U
C37 C 0.8004(9) 0.5878(10) 0.6256(5) 0.037(2) Uani 1 1 d . .
C38 C 0.8539(9) 0.5048(9) 0.5950(4) 0.038(2) Uani 1 1 d . .
H38A H 0.9061 0.4725 0.6158 0.045 Uiso 1 1 calc R U
C39 C 0.8304(9) 0.4701(8) 0.5343(4) 0.035(2) Uani 1 1 d . .
C40 C 0.7453(8) 0.5111(8) 0.5032(4) 0.035(2) Uani 1 1 d . .
H40A H 0.7275 0.4849 0.4627 0.042 Uiso 1 1 calc R U
C41 C 0.8867(9) 0.3818(8) 0.5031(5) 0.035(2) Uani 1 1 d . .
H41A H 0.8757 0.3707 0.4630 0.042 Uiso 1 1 calc R U
C42 C 0.9503(9) 0.3174(8) 0.5252(4) 0.035(2) Uani 1 1 d . .
H42A H 0.9598 0.3252 0.5651 0.042 Uiso 1 1 calc R U
C43 C 1.0086(10) 0.2330(9) 0.4921(5) 0.040(3) Uani 1 1 d . .
C44 C 1.0084(10) 0.2148(9) 0.4326(5) 0.042(3) Uani 1 1 d . .
H44A H 0.9687 0.2557 0.4107 0.051 Uiso 1 1 calc R U
C45 C 1.0675(9) 0.1358(9) 0.4066(5) 0.042(3) Uani 1 1 d . .
H45A H 1.0662 0.1250 0.3671 0.050 Uiso 1 1 calc R U
C46 C 1.1314(10) 0.0937(10) 0.4933(5) 0.047(3) Uani 1 1 d . .
H46A H 1.1749 0.0545 0.5145 0.056 Uiso 1 1 calc R U
C47 C 1.0737(10) 0.1703(10) 0.5216(5) 0.047(3) Uani 1 1 d . .
H47A H 1.0780 0.1806 0.5614 0.057 Uiso 1 1 calc R U
C48 C 0.8260(9) 0.6315(9) 0.6897(5) 0.039(2) Uani 1 1 d . .
H48A H 0.8026 0.7000 0.7054 0.047 Uiso 1 1 calc R U
C49 C 0.8785(9) 0.5830(10) 0.7266(5) 0.043(3) Uani 1 1 d . .
H49A H 0.9042 0.5159 0.7111 0.052 Uiso 1 1 calc R U
C50 C 0.9007(9) 0.6258(9) 0.7910(5) 0.042(3) Uani 1 1 d . .
C51 C 0.9596(12) 0.5686(13) 0.8249(6) 0.063(4) Uani 1 1 d . .
H51A H 0.9870 0.5040 0.8076 0.076 Uiso 1 1 calc R U
C52 C 0.9782(14) 0.6070(14) 0.8847(6) 0.071(4) Uani 1 1 d . .
H52A H 1.0124 0.5623 0.9064 0.085 Uiso 1 1 calc R U
C53 C 0.8897(17) 0.7509(16) 0.8801(6) 0.088(5) Uani 1 1 d . .
H53A H 0.8573 0.8097 0.8990 0.105 Uiso 1 1 calc R U
C54 C 0.8662(11) 0.7251(11) 0.8192(5) 0.060(4) Uani 1 1 d . .
H54A H 0.8301 0.7710 0.7990 0.072 Uiso 1 1 calc R U
C55 C 0.2838(9) 1.0190(8) 0.1770(5) 0.039(3) Uani 1 1 d . .
C56 C 0.3894(9) 1.1006(8) 0.2208(5) 0.035(2) Uani 1 1 d . .
C57 C 0.4849(10) 1.1524(10) 0.2023(5) 0.049(3) Uani 1 1 d . .
H57A H 0.4771 1.1472 0.1628 0.059 Uiso 1 1 calc R U
C58 C 0.5938(9) 1.2130(10) 0.2395(6) 0.051(3) Uani 1 1 d . .
C59 C 0.6944(12) 1.2628(12) 0.2184(7) 0.069(4) Uani 1 1 d . .
H59A H 0.6882 1.2555 0.1787 0.082 Uiso 1 1 calc R U
C60 C 0.8016(11) 1.3223(13) 0.2576(9) 0.083(5) Uani 1 1 d . .
H60A H 0.8689 1.3543 0.2449 0.100 Uiso 1 1 calc R U
C61 C 0.8058(12) 1.3331(14) 0.3179(8) 0.075(4) Uani 1 1 d . .
H61A H 0.8768 1.3761 0.3443 0.090 Uiso 1 1 calc R U
C62 C 0.7090(11) 1.2825(12) 0.3399(6) 0.067(4) Uani 1 1 d . .
H62A H 0.7162 1.2876 0.3794 0.081 Uiso 1 1 calc R U
C63 C 0.6004(10) 1.2237(10) 0.2993(6) 0.050(3) Uani 1 1 d . .
C64 C 0.5002(9) 1.1756(10) 0.3201(6) 0.050(3) Uani 1 1 d . .
H64A H 0.5060 1.1856 0.3599 0.060 Uiso 1 1 calc R U
C65 C 0.3946(8) 1.1143(9) 0.2818(5) 0.037(2) Uani 1 1 d D .
C66 C 0.2897(9) 1.0715(10) 0.3091(5) 0.038(2) Uani 1 1 d D .
C67 C 0.0037(9) 0.7393(9) 0.3122(5) 0.038(2) Uani 1 1 d . .
C68 C -0.1217(9) 0.6754(9) 0.2825(5) 0.036(2) Uani 1 1 d . .
C69 C -0.2019(10) 0.6453(10) 0.3181(5) 0.049(3) Uani 1 1 d . .
H69A H -0.1746 0.6667 0.3584 0.059 Uiso 1 1 calc R U
C70 C -0.3217(10) 0.5839(10) 0.2939(5) 0.051(3) Uani 1 1 d . .
C71 C -0.4046(12) 0.5532(13) 0.3290(7) 0.071(4) Uani 1 1 d . .
H71A H -0.3786 0.5745 0.3693 0.086 Uiso 1 1 calc R U
C72 C -0.5148(12) 0.4966(14) 0.3059(8) 0.084(5) Uani 1 1 d . .
H72A H -0.5681 0.4785 0.3293 0.101 Uiso 1 1 calc R U
C73 C -0.5517(11) 0.4638(13) 0.2464(7) 0.068(4) Uani 1 1 d . .
H73A H -0.6306 0.4215 0.2300 0.082 Uiso 1 1 calc R U
C74 C -0.4806(10) 0.4894(13) 0.2113(7) 0.066(4) Uani 1 1 d . .
H74A H -0.5110 0.4656 0.1713 0.079 Uiso 1 1 calc R U
C75 C -0.3587(10) 0.5523(10) 0.2332(5) 0.049(3) Uani 1 1 d . .
C76 C -0.2778(9) 0.5815(10) 0.1974(5) 0.041(3) Uani 1 1 d . .
H76A H -0.3053 0.5586 0.1572 0.050 Uiso 1 1 calc R U
C77 C -0.1619(9) 0.6416(9) 0.2201(4) 0.034(2) Uani 1 1 d . .
C78 C -0.0869(9) 0.6801(9) 0.1787(5) 0.038(3) Uani 1 1 d . .
O9 O 0.2673(14) 0.7489(18) 0.2623(7) 0.159(7) Uani 1 1 d . .
H9B H 0.2559 0.8004 0.2438 0.191 Uiso 1 1 d R U
H9C H 0.1970 0.7043 0.2562 0.191 Uiso 1 1 d R U
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
O5 Zn1 O1 127.5(4) . .
O5 Zn1 N4 118.8(3) . .
O1 Zn1 N4 96.6(4) . .
O5 Zn1 N5 93.9(3) . 1_465
O1 Zn1 N5 108.5(4) . 1_465
N4 Zn1 N5 111.4(3) . 1_465
O3 Zn2 O7 99.1(3) . .
O3 Zn2 N3 116.8(4) . 1_465
O7 Zn2 N3 105.6(4) . 1_465
O3 Zn2 N1 100.6(3) . .
O7 Zn2 N1 114.1(3) . .
N3 Zn2 N1 119.2(4) 1_465 .
C5 N1 C1 117.3(8) . .
C5 N1 Zn2 115.5(7) . .
C1 N1 Zn2 127.2(7) . .
C19 N2 C18 114.2(10) . .
C26 N3 C25 115.4(11) . .
C26 N3 Zn2 120.7(9) . 1_645
C25 N3 Zn2 122.9(8) . 1_645
C32 N4 C28 113.9(9) . .
C32 N4 Zn1 120.6(7) . .
C28 N4 Zn1 124.8(7) . .
C46 N5 C45 117.4(8) . .
C46 N5 Zn1 128.1(7) . 1_645
C45 N5 Zn1 114.0(6) . 1_645
C53 N6 C52 113.9(11) . .
C66 O1 Zn1 122.9(7) . .
C55 O3 Zn2 118.2(7) . .
C67 O5 Zn1 119.8(6) . .
C78 O7 Zn2 109.6(7) . .
N1 C1 C2 121.2(12) . .
N1 C1 H1A 119.4 . .
C2 C1 H1A 119.4 . .
C3 C2 C1 122.2(12) . .
C3 C2 H2A 118.9 . .
C1 C2 H2A 118.9 . .
C2 C3 C4 115.6(10) . .
C2 C3 C6 120.6(11) . .
C4 C3 C6 123.3(11) . .
C3 C4 C5 121.2(12) . .
C3 C4 H4A 119.4 . .
C5 C4 H4A 119.4 . .
N1 C5 C4 121.8(11) . .
N1 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C7 C6 C3 127.1(11) . .
C7 C6 H6A 116.5 . .
C3 C6 H6A 116.5 . .
C6 C7 C8 126.8(12) . .
C6 C7 H7A 116.6 . .
C8 C7 H7A 116.6 . .
C9 C8 C13 119.9(10) . .
C9 C8 C7 120.9(11) . .
C13 C8 C7 119.1(11) . .
C10 C9 C8 120.1(11) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C11 C10 C9 120.6(11) . .
C11 C10 C14 118.6(10) . .
C9 C10 C14 120.7(11) . .
C10 C11 C12 120.6(10) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C11 C12 C13 118.6(11) . .
C11 C12 C21 123.9(10) . .
C13 C12 C21 117.5(12) . .
C8 C13 C12 120.1(11) . .
C8 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C15 C14 C10 128.0(11) . .
C15 C14 H14A 116.0 . .
C10 C14 H14A 116.0 . .
C14 C15 C16 126.8(11) . .
C14 C15 H15A 116.6 . .
C16 C15 H15A 116.6 . .
C17 C16 C20 112.5(12) . .
C17 C16 C15 122.9(10) . .
C20 C16 C15 124.4(11) . .
C16 C17 C18 123.3(11) . .
C16 C17 H17A 118.4 . .
C18 C17 H17A 118.4 . .
N2 C18 C17 122.9(11) . .
N2 C18 H18A 118.5 . .
C17 C18 H18A 118.5 . .
N2 C19 C20 126.1(11) . .
N2 C19 H19A 117.0 . .
C20 C19 H19A 117.0 . .
C19 C20 C16 120.9(12) . .
C19 C20 H20A 119.5 . .
C16 C20 H20A 119.5 . .
C22 C21 C12 124.8(13) . .
C22 C21 H21A 117.6 . .
C12 C21 H21A 117.6 . .
C21 C22 C23 127.7(13) . .
C21 C22 H22A 116.2 . .
C23 C22 H22A 116.2 . .
C27 C23 C24 112.4(12) . .
C27 C23 C22 127.2(11) . .
C24 C23 C22 118.3(12) . .
C25 C24 C23 122.0(13) . .
C25 C24 H24A 119.0 . .
C23 C24 H24A 119.0 . .
N3 C25 C24 122.8(12) . .
N3 C25 H25A 118.6 . .
C24 C25 H25A 118.6 . .
N3 C26 C27 121.7(12) . .
N3 C26 H26A 119.2 . .
C27 C26 H26A 119.2 . .
C23 C27 C26 122.8(11) . .
C23 C27 H27A 118.6 . .
C26 C27 H27A 118.6 . .
N4 C28 C29 123.9(10) . .
N4 C28 H28A 118.0 . .
C29 C28 H28A 118.0 . .
C28 C29 C30 122.3(11) . .
C28 C29 H29A 118.8 . .
C30 C29 H29A 118.8 . .
C31 C30 C29 112.4(10) . .
C31 C30 C33 126.7(9) . .
C29 C30 C33 120.8(10) . .
C32 C31 C30 122.2(9) . .
C32 C31 H31A 118.9 . .
C30 C31 H31A 118.9 . .
N4 C32 C31 124.8(10) . .
N4 C32 H32A 117.6 . .
C31 C32 H32A 117.6 . .
C34 C33 C30 126.5(10) . .
C34 C33 H33A 116.8 . .
C30 C33 H33A 116.8 . .
C33 C34 C35 125.4(9) . .
C33 C34 H34A 117.3 . .
C35 C34 H34A 117.3 . .
C36 C35 C40 116.4(9) . .
C36 C35 C34 122.1(8) . .
C40 C35 C34 121.5(9) . .
C35 C36 C37 123.1(8) . .
C35 C36 H36A 118.4 . .
C37 C36 H36A 118.4 . .
C38 C37 C36 117.2(9) . .
C38 C37 C48 123.8(9) . .
C36 C37 C48 119.0(8) . .
C39 C38 C37 121.6(9) . .
C39 C38 H38A 119.2 . .
C37 C38 H38A 119.2 . .
C40 C39 C38 119.1(8) . .
C40 C39 C41 120.1(9) . .
C38 C39 C41 120.6(9) . .
C39 C40 C35 122.4(9) . .
C39 C40 H40A 118.8 . .
C35 C40 H40A 118.8 . .
C42 C41 C39 127.9(9) . .
C42 C41 H41A 116.1 . .
C39 C41 H41A 116.1 . .
C41 C42 C43 125.6(9) . .
C41 C42 H42A 117.2 . .
C43 C42 H42A 117.2 . .
C47 C43 C44 115.9(9) . .
C47 C43 C42 119.2(9) . .
C44 C43 C42 124.8(9) . .
C45 C44 C43 119.7(10) . .
C45 C44 H44A 120.1 . .
C43 C44 H44A 120.1 . .
N5 C45 C44 123.3(10) . .
N5 C45 H45A 118.3 . .
C44 C45 H45A 118.3 . .
N5 C46 C47 122.0(10) . .
N5 C46 H46A 119.0 . .
C47 C46 H46A 119.0 . .
C46 C47 C43 121.5(11) . .
C46 C47 H47A 119.3 . .
C43 C47 H47A 119.3 . .
C49 C48 C37 126.1(9) . .
C49 C48 H48A 117.0 . .
C37 C48 H48A 117.0 . .
C48 C49 C50 125.6(9) . .
C48 C49 H49A 117.2 . .
C50 C49 H49A 117.2 . .
C51 C50 C54 117.7(12) . .
C51 C50 C49 119.8(9) . .
C54 C50 C49 122.5(11) . .
C50 C51 C52 119.7(12) . .
C50 C51 H51A 120.1 . .
C52 C51 H51A 120.1 . .
N6 C52 C51 124.5(12) . .
N6 C52 H52A 117.8 . .
C51 C52 H52A 117.8 . .
N6 C53 C54 128.1(12) . .
N6 C53 H53A 116.0 . .
C54 C53 H53A 116.0 . .
C50 C54 C53 115.3(12) . .
C50 C54 H54A 122.3 . .
C53 C54 H54A 122.3 . .
O4 C55 O3 124.6(10) . .
O4 C55 C56 121.2(10) . .
O3 C55 C56 113.9(11) . .
C57 C56 C65 120.4(10) . .
C57 C56 C55 118.9(10) . .
C65 C56 C55 120.4(9) . .
C56 C57 C58 123.0(11) . .
C56 C57 H57A 118.5 . .
C58 C57 H57A 118.5 . .
C57 C58 C63 116.7(10) . .
C57 C58 C59 121.8(12) . .
C63 C58 C59 121.5(11) . .
C60 C59 C58 119.3(14) . .
C60 C59 H59A 120.4 . .
C58 C59 H59A 120.4 . .
C59 C60 C61 118.2(13) . .
C59 C60 H60A 120.9 . .
C61 C60 H60A 120.9 . .
C62 C61 C60 123.9(13) . .
C62 C61 H61A 118.1 . .
C60 C61 H61A 118.1 . .
C61 C62 C63 116.9(13) . .
C61 C62 H62A 121.6 . .
C63 C62 H62A 121.6 . .
C58 C63 C64 121.4(11) . .
C58 C63 C62 120.2(11) . .
C64 C63 C62 118.4(12) . .
C65 C64 C63 120.1(11) . .
C65 C64 H64A 119.9 . .
C63 C64 H64A 119.9 . .
C64 C65 C56 118.2(9) . .
C64 C65 C66 115.9(9) . .
C56 C65 C66 125.8(9) . .
O2 C66 O1 125.3(10) . .
O2 C66 C65 118.1(10) . .
O1 C66 C65 116.6(10) . .
O6 C67 O5 125.2(10) . .
O6 C67 C68 117.7(9) . .
O5 C67 C68 116.8(9) . .
C69 C68 C77 120.3(10) . .
C69 C68 C67 117.2(9) . .
C77 C68 C67 122.5(9) . .
C70 C69 C68 121.2(10) . .
C70 C69 H69A 119.4 . .
C68 C69 H69A 119.4 . .
C75 C70 C69 117.6(10) . .
C75 C70 C71 120.3(11) . .
C69 C70 C71 122.2(11) . .
C72 C71 C70 121.4(14) . .
C72 C71 H71A 119.3 . .
C70 C71 H71A 119.3 . .
C71 C72 C73 118.8(12) . .
C71 C72 H72A 120.6 . .
C73 C72 H72A 120.6 . .
C74 C73 C72 123.2(13) . .
C74 C73 H73A 118.4 . .
C72 C73 H73A 118.4 . .
C73 C74 C75 121.5(14) . .
C73 C74 H74A 119.2 . .
C75 C74 H74A 119.2 . .
C70 C75 C74 114.9(10) . .
C70 C75 C76 121.2(10) . .
C74 C75 C76 123.9(11) . .
C77 C76 C75 122.1(10) . .
C77 C76 H76A 119.0 . .
C75 C76 H76A 119.0 . .
C76 C77 C68 117.7(9) . .
C76 C77 C78 117.7(9) . .
C68 C77 C78 124.2(9) . .
O8 C78 O7 123.2(10) . .
O8 C78 C77 122.4(9) . .
O7 C78 C77 114.4(9) . .
H9B O9 H9C 101.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.915(7) .
Zn1 O1 1.961(9) .
Zn1 N4 2.075(8) .
Zn1 N5 2.113(7) 1_465
Zn2 O3 1.905(7) .
Zn2 O7 2.004(7) .
Zn2 N3 2.030(10) 1_465
Zn2 N1 2.037(7) .
N1 C5 1.340(15) .
N1 C1 1.359(15) .
N2 C19 1.309(17) .
N2 C18 1.376(16) .
N3 C26 1.298(15) .
N3 C25 1.325(16) .
N3 Zn2 2.030(10) 1_645
N4 C32 1.334(12) .
N4 C28 1.349(14) .
N5 C46 1.347(14) .
N5 C45 1.349(14) .
N5 Zn1 2.113(7) 1_645
N6 C53 1.293(18) .
N6 C52 1.321(16) .
O1 C66 1.255(14) .
O2 C66 1.226(13) .
O3 C55 1.323(13) .
O4 C55 1.209(14) .
O5 C67 1.284(12) .
O6 C67 1.229(13) .
O7 C78 1.277(12) .
O8 C78 1.212(13) .
C1 C2 1.369(16) .
C1 H1A 0.9300 .
C2 C3 1.362(17) .
C2 H2A 0.9300 .
C3 C4 1.374(17) .
C3 C6 1.463(14) .
C4 C5 1.385(15) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.311(18) .
C6 H6A 0.9300 .
C7 C8 1.508(16) .
C7 H7A 0.9300 .
C8 C9 1.390(17) .
C8 C13 1.399(18) .
C9 C10 1.384(15) .
C9 H9A 0.9300 .
C10 C11 1.380(18) .
C10 C14 1.515(17) .
C11 C12 1.402(18) .
C11 H11A 0.9300 .
C12 C13 1.412(16) .
C12 C21 1.501(18) .
C13 H13A 0.9300 .
C14 C15 1.238(17) .
C14 H14A 0.9300 .
C15 C16 1.453(16) .
C15 H15A 0.9300 .
C16 C17 1.367(17) .
C16 C20 1.437(17) .
C17 C18 1.382(17) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.365(18) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.281(17) .
C21 H21A 0.9300 .
C22 C23 1.486(18) .
C22 H22A 0.9300 .
C23 C27 1.320(17) .
C23 C24 1.371(18) .
C24 C25 1.328(18) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.375(17) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C29 1.359(17) .
C28 H28A 0.9300 .
C29 C30 1.403(14) .
C29 H29A 0.9300 .
C30 C31 1.383(15) .
C30 C33 1.422(15) .
C31 C32 1.364(16) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C34 1.367(13) .
C33 H33A 0.9300 .
C34 C35 1.441(14) .
C34 H34A 0.9300 .
C35 C36 1.405(13) .
C35 C40 1.417(12) .
C36 C37 1.415(14) .
C36 H36A 0.9300 .
C37 C38 1.412(12) .
C37 C48 1.476(15) .
C38 C39 1.392(14) .
C38 H38A 0.9300 .
C39 C40 1.392(14) .
C39 C41 1.483(12) .
C40 H40A 0.9300 .
C41 C42 1.313(14) .
C41 H41A 0.9300 .
C42 C43 1.489(12) .
C42 H42A 0.9300 .
C43 C47 1.398(15) .
C43 C44 1.402(15) .
C44 C45 1.379(14) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C47 1.373(14) .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C48 C49 1.306(15) .
C48 H48A 0.9300 .
C49 C50 1.482(16) .
C49 H49A 0.9300 .
C50 C51 1.370(17) .
C50 C54 1.392(14) .
C51 C52 1.377(18) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C53 C54 1.400(18) .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
C55 C56 1.483(14) .
C56 C57 1.348(15) .
C56 C65 1.434(15) .
C57 C58 1.382(17) .
C57 H57A 0.9300 .
C58 C63 1.407(18) .
C58 C59 1.425(17) .
C59 C60 1.39(2) .
C59 H59A 0.9300 .
C60 C61 1.42(2) .
C60 H60A 0.9300 .
C61 C62 1.41(2) .
C61 H61A 0.9300 .
C62 C63 1.412(17) .
C62 H62A 0.9300 .
C63 C64 1.410(16) .
C64 C65 1.368(15) .
C64 H64A 0.9300 .
C65 C66 1.533(12) .
C67 C68 1.485(15) .
C68 C69 1.415(14) .
C68 C77 1.440(14) .
C69 C70 1.402(16) .
C69 H69A 0.9300 .
C70 C75 1.398(17) .
C70 C71 1.431(16) .
C71 C72 1.29(2) .
C71 H71A 0.9300 .
C72 C73 1.37(2) .
C72 H72A 0.9300 .
C73 C74 1.317(18) .
C73 H73A 0.9300 .
C74 C75 1.419(16) .
C74 H74A 0.9300 .
C75 C76 1.422(15) .
C76 C77 1.356(15) .
C76 H76A 0.9300 .
C77 C78 1.512(14) .
O9 H9B 0.8499 .
O9 H9C 0.8500 .
