#------------------------------------------------------------------------------
#$Date: 2017-05-04 09:47:00 +0300 (Thu, 04 May 2017) $
#$Revision: 195977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345802.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_4345802
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         'C72 H50 N6 O12 S3 Zn2, 2(H2 O)'
_chemical_formula_sum            'C72 H54 N6 O14 S3 Zn2'
_chemical_formula_weight         1454.13
_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                118.027(4)
_cell_angle_beta                 91.181(4)
_cell_angle_gamma                103.093(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4510(5)
_cell_length_b                   20.0108(7)
_cell_length_c                   20.4706(6)
_cell_measurement_reflns_used    11755
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.8950
_cell_measurement_theta_min      3.4810
_cell_volume                     3292.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35650
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_refine_diff_density_max         2.918
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0728
_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)+(0.0996P)²+10.9409P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9659
_reflns_number_total             12041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00311_si_002.cif
_cod_data_source_block           1
_cod_database_code               4345802
_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   0.705
_shelx_estimated_absorpt_t_max   0.787
_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 0.67497(6) 0.33004(3) 0.37939(3) 0.02940(17) Uani 1 1 d . .
Zn2 Zn 0.85407(6) 0.67066(3) 0.13485(3) 0.03041(18) Uani 1 1 d . .
S1 S 0.13697(15) 0.14195(9) 0.25492(7) 0.0405(3) Uani 1 1 d . .
S2 S 0.79770(14) 0.49627(9) 0.26356(8) 0.0359(3) Uani 1 1 d . .
S3 S 0.49754(16) 0.85903(9) 0.24787(7) 0.0403(4) Uani 1 1 d . .
N1 N 0.8230(5) 0.3065(3) 0.4355(2) 0.0317(9) Uani 1 1 d . .
N2 N 1.7258(4) 0.5792(3) 1.0387(2) 0.0297(9) Uani 1 1 d . .
N3 N 2.0663(6) 0.0078(3) 0.3585(3) 0.0442(12) Uani 1 1 d . .
N4 N 0.6257(5) 0.4179(3) 0.4735(2) 0.0303(9) Uani 1 1 d . .
N5 N 1.5552(5) 0.9919(3) 1.1401(3) 0.0478(13) Uani 1 1 d . .
N6 N 0.0175(5) 0.6999(3) 1.0769(2) 0.0317(9) Uani 1 1 d . .
O1 O 0.5585(4) 0.2378(3) 0.2868(2) 0.0474(10) Uani 1 1 d . .
O2 O 0.4009(5) 0.2463(3) 0.3660(2) 0.0635(14) Uani 1 1 d . .
O3 O -0.1381(5) 0.0065(3) 0.0692(2) 0.0641(14) Uani 1 1 d . .
O4 O -0.1666(5) 0.0580(4) 0.1896(2) 0.0707(16) Uani 1 1 d . .
H4O H -0.2544 0.0348 0.1721 0.106 Uiso 1 1 calc R U
O5 O 0.7527(5) 0.4014(3) 0.3392(2) 0.0500(11) Uani 1 1 d . .
O6 O 0.9363(6) 0.3468(4) 0.3026(4) 0.0787(17) Uani 1 1 d . .
O7 O 0.7630(5) 0.6010(3) 0.2046(3) 0.0645(14) Uani 1 1 d . .
O8 O 0.9799(4) 0.6181(2) 0.1694(2) 0.0389(9) Uani 1 1 d . .
O9 O 0.8251(4) 0.7635(2) 0.2202(2) 0.0439(10) Uani 1 1 d . .
O10 O 0.6486(5) 0.7505(3) 0.1400(2) 0.0612(13) Uani 1 1 d . .
O11 O 0.3660(5) 0.9981(4) 0.4300(2) 0.0735(17) Uani 1 1 d . .
O12 O 0.2729(5) 0.9391(3) 0.3101(2) 0.0679(16) Uani 1 1 d . .
H12O H 0.2093 0.9628 0.3266 0.102 Uiso 1 1 calc R U
C1 C 0.8387(6) 0.3364(3) 0.5096(3) 0.0367(12) Uani 1 1 d . .
H1A H 0.7686 0.3612 0.5356 0.044 Uiso 1 1 calc R U
C2 C 0.9528(6) 0.3327(3) 0.5503(3) 0.0358(12) Uani 1 1 d . .
H2A H 0.9592 0.3554 0.6026 0.043 Uiso 1 1 calc R U
C3 C 1.0582(5) 0.2956(3) 0.5139(3) 0.0296(11) Uani 1 1 d . .
C4 C 1.0403(6) 0.2635(3) 0.4367(3) 0.0366(12) Uani 1 1 d . .
H4A H 1.1084 0.2378 0.4095 0.044 Uiso 1 1 calc R U
C5 C 0.9245(6) 0.2689(3) 0.3994(3) 0.0352(12) Uani 1 1 d . .
H5B H 0.9148 0.2458 0.3470 0.042 Uiso 1 1 calc R U
C6 C 1.1786(6) 0.2925(3) 0.5571(3) 0.0329(11) Uani 1 1 d . .
H6A H 1.1849 0.3190 0.6095 0.039 Uiso 1 1 calc R U
C7 C 1.2820(6) 0.2545(3) 0.5277(3) 0.0326(11) Uani 1 1 d . .
H7A H 1.2703 0.2249 0.4752 0.039 Uiso 1 1 calc R U
C8 C 1.4100(5) 0.2548(3) 0.5690(3) 0.0315(11) Uani 1 1 d . .
C9 C 1.4455(6) 0.3001(3) 0.6470(3) 0.0335(11) Uani 1 1 d . .
H9A H 1.3833 0.3304 0.6745 0.040 Uiso 1 1 calc R U
C10 C 1.5714(6) 0.3011(3) 0.6847(3) 0.0336(11) Uani 1 1 d . .
C11 C 1.6597(6) 0.2533(3) 0.6423(3) 0.0351(12) Uani 1 1 d . .
H11A H 1.7430 0.2518 0.6670 0.042 Uiso 1 1 calc R U
C12 C 1.6268(6) 0.2080(3) 0.5644(3) 0.0343(12) Uani 1 1 d . .
C13 C 1.5029(6) 0.2090(3) 0.5285(3) 0.0333(11) Uani 1 1 d . .
H13A H 1.4801 0.1786 0.4762 0.040 Uiso 1 1 calc R U
C14 C 1.6175(6) 0.3504(3) 0.7651(3) 0.0351(12) Uani 1 1 d . .
H14A H 1.6910 0.3395 0.7873 0.042 Uiso 1 1 calc R U
C15 C 1.5634(6) 0.4098(3) 0.8097(3) 0.0368(12) Uani 1 1 d . .
H15A H 1.4831 0.4170 0.7883 0.044 Uiso 1 1 calc R U
C16 C 1.6180(6) 0.4647(3) 0.8890(3) 0.0335(11) Uani 1 1 d . .
C17 C 1.5621(6) 0.5305(3) 0.9266(3) 0.0351(12) Uani 1 1 d . .
H17A H 1.4862 0.5370 0.9016 0.042 Uiso 1 1 calc R U
C18 C 1.6184(6) 0.5854(3) 0.9999(3) 0.0347(12) Uani 1 1 d . .
H18A H 1.5798 0.6290 1.0238 0.042 Uiso 1 1 calc R U
C19 C 1.7746(6) 0.5146(3) 1.0042(3) 0.0377(12) Uani 1 1 d . .
H19A H 1.8463 0.5079 1.0315 0.045 Uiso 1 1 calc R U
C20 C 1.7251(6) 0.4581(3) 0.9313(3) 0.0398(13) Uani 1 1 d . .
H20A H 1.7639 0.4144 0.9097 0.048 Uiso 1 1 calc R U
C21 C 1.7307(6) 0.1622(3) 0.5256(3) 0.0388(13) Uani 1 1 d . .
H21A H 1.8045 0.1616 0.5567 0.047 Uiso 1 1 calc R U
C22 C 1.7331(6) 0.1223(3) 0.4531(3) 0.0350(12) Uani 1 1 d . .
H22A H 1.6576 0.1187 0.4200 0.042 Uiso 1 1 calc R U
C23 C 1.8497(6) 0.0826(3) 0.4213(3) 0.0333(11) Uani 1 1 d . .
C24 C 1.9593(6) 0.0797(4) 0.4653(3) 0.0444(14) Uani 1 1 d . .
H24A H 1.9613 0.1029 0.5174 0.053 Uiso 1 1 calc R U
C25 C 2.0650(7) 0.0427(4) 0.4324(4) 0.0494(16) Uani 1 1 d . .
H25A H 2.1393 0.0419 0.4631 0.059 Uiso 1 1 calc R U
C26 C 1.9616(6) 0.0089(4) 0.3155(3) 0.0404(13) Uani 1 1 d . .
H26A H 1.9618 -0.0158 0.2635 0.048 Uiso 1 1 calc R U
C27 C 1.8514(6) 0.0453(3) 0.3444(3) 0.0373(12) Uani 1 1 d . .
H27A H 1.7783 0.0447 0.3121 0.045 Uiso 1 1 calc R U
C28 C 0.7309(7) 0.4871(3) 0.5088(3) 0.0410(13) Uani 1 1 d . .
H28A H 0.8085 0.4959 0.4834 0.049 Uiso 1 1 calc R U
C29 C 0.7297(7) 0.5447(3) 0.5795(3) 0.0438(14) Uani 1 1 d . .
H29A H 0.8061 0.5914 0.6017 0.053 Uiso 1 1 calc R U
C30 C 0.6163(6) 0.5347(3) 0.6190(3) 0.0339(12) Uani 1 1 d . .
C31 C 0.5080(6) 0.4639(4) 0.5813(3) 0.0410(13) Uani 1 1 d . .
H31A H 0.4274 0.4542 0.6047 0.049 Uiso 1 1 calc R U
C32 C 0.5167(6) 0.4081(3) 0.5107(3) 0.0354(12) Uani 1 1 d . .
H32A H 0.4420 0.3607 0.4875 0.042 Uiso 1 1 calc R U
C33 C 0.6142(6) 0.5899(3) 0.6964(3) 0.0394(13) Uani 1 1 d . .
H33A H 0.5275 0.5816 0.7165 0.047 Uiso 1 1 calc R U
C34 C 0.7246(6) 0.6509(3) 0.7412(3) 0.0354(12) Uani 1 1 d . .
H34A H 0.8041 0.6636 0.7185 0.042 Uiso 1 1 calc R U
C35 C 0.7363(6) 0.7006(3) 0.8218(3) 0.0338(12) Uani 1 1 d . .
C36 C 0.8775(6) 0.7486(3) 0.8623(3) 0.0363(12) Uani 1 1 d . .
H36A H 0.9574 0.7500 0.8360 0.044 Uiso 1 1 calc R U
C37 C 0.9005(6) 0.7932(3) 0.9395(3) 0.0351(12) Uani 1 1 d . .
C38 C 0.7797(6) 0.7917(3) 0.9779(3) 0.0362(12) Uani 1 1 d . .
H38A H 0.7936 0.8222 1.0303 0.043 Uiso 1 1 calc R U
C39 C 0.6377(6) 0.7453(3) 0.9394(3) 0.0321(11) Uani 1 1 d . .
C40 C 0.6195(6) 0.7010(3) 0.8618(3) 0.0350(12) Uani 1 1 d . .
H40A H 0.5250 0.6704 0.8356 0.042 Uiso 1 1 calc R U
C41 C 1.0516(6) 0.8396(4) 0.9765(3) 0.0432(14) Uani 1 1 d . .
H41A H 1.1194 0.8430 0.9445 0.052 Uiso 1 1 calc R U
C42 C 1.1049(6) 0.8768(3) 1.0480(3) 0.0403(13) Uani 1 1 d . .
H42A H 1.0385 0.8776 1.0817 0.048 Uiso 1 1 calc R U
C43 C 1.2603(6) 0.9173(3) 1.0792(3) 0.0385(13) Uani 1 1 d . .
C44 C 1.3684(7) 0.9195(4) 1.0340(4) 0.0507(16) Uani 1 1 d . .
H44A H 1.3426 0.8959 0.9819 0.061 Uiso 1 1 calc R U
C45 C 1.5136(7) 0.9567(4) 1.0667(4) 0.0545(17) Uani 1 1 d . .
H45A H 1.5856 0.9571 1.0358 0.065 Uiso 1 1 calc R U
C46 C 1.4528(7) 0.9907(4) 1.1833(4) 0.0452(14) Uani 1 1 d . .
H46A H 1.4816 1.0163 1.2354 0.054 Uiso 1 1 calc R U
C47 C 1.3051(6) 0.9532(4) 1.1551(3) 0.0421(13) Uani 1 1 d . .
H47A H 1.2365 0.9524 1.1875 0.051 Uiso 1 1 calc R U
C48 C 0.5156(6) 0.7449(3) 0.9826(3) 0.0342(12) Uani 1 1 d . .
H48A H 0.5385 0.7733 1.0351 0.041 Uiso 1 1 calc R U
C49 C 0.3752(6) 0.7076(3) 0.9537(3) 0.0370(12) Uani 1 1 d . .
H49A H 0.3514 0.6802 0.9012 0.044 Uiso 1 1 calc R U
C50 C 0.2548(6) 0.7060(3) 0.9976(3) 0.0328(11) Uani 1 1 d . .
C51 C 0.2745(6) 0.7352(3) 1.0742(3) 0.0385(13) Uani 1 1 d . .
H51A H 0.3703 0.7571 1.1008 0.046 Uiso 1 1 calc R U
C52 C 0.1583(6) 0.7329(3) 1.1118(3) 0.0384(13) Uani 1 1 d . .
H52A H 0.1763 0.7551 1.1641 0.046 Uiso 1 1 calc R U
C53 C -0.0035(6) 0.6722(3) 1.0028(3) 0.0370(12) Uani 1 1 d . .
H53A H -0.1003 0.6505 0.9776 0.044 Uiso 1 1 calc R U
C54 C 0.1090(6) 0.6737(4) 0.9619(3) 0.0413(13) Uani 1 1 d . .
H54A H 0.0882 0.6531 0.9099 0.050 Uiso 1 1 calc R U
C55 C 0.4309(6) 0.2198(3) 0.3018(3) 0.0379(13) Uani 1 1 d . .
C56 C 0.3140(6) 0.1649(3) 0.2370(3) 0.0312(11) Uani 1 1 d . .
C57 C 0.0717(6) 0.0847(3) 0.1612(3) 0.0335(12) Uani 1 1 d . .
C58 C 0.1805(6) 0.0834(3) 0.1180(3) 0.0334(12) Uani 1 1 d . .
H58A H 0.1650 0.0553 0.0655 0.040 Uiso 1 1 calc R U
C59 C 0.3194(6) 0.1296(3) 0.1620(3) 0.0337(12) Uani 1 1 d . .
H59A H 0.4065 0.1352 0.1415 0.040 Uiso 1 1 calc R U
C60 C -0.0886(6) 0.0450(3) 0.1347(3) 0.0401(13) Uani 1 1 d . .
C61 C 0.8662(6) 0.3933(3) 0.3087(3) 0.0382(13) Uani 1 1 d . .
C62 C 0.9115(6) 0.4470(3) 0.2757(3) 0.0383(13) Uani 1 1 d . .
C63 C 0.9272(6) 0.5387(3) 0.2260(3) 0.0327(11) Uani 1 1 d . .
C64 C 1.0509(7) 0.5155(4) 0.2238(4) 0.0485(16) Uani 1 1 d . .
H64A H 1.1336 0.5323 0.2052 0.058 Uiso 1 1 calc R U
C65 C 1.0431(7) 0.4636(4) 0.2524(4) 0.0536(17) Uani 1 1 d . .
H65A H 1.1205 0.4423 0.2553 0.064 Uiso 1 1 calc R U
C66 C 0.8841(6) 0.5899(3) 0.1994(3) 0.0374(12) Uani 1 1 d . .
C67 C 0.7098(6) 0.7794(3) 0.2038(3) 0.0352(12) Uani 1 1 d . .
C68 C 0.6507(6) 0.8357(3) 0.2679(3) 0.0304(11) Uani 1 1 d . .
C69 C 0.6924(5) 0.8702(3) 0.3432(3) 0.0312(11) Uani 1 1 d . .
H69A H 0.7738 0.8640 0.3649 0.037 Uiso 1 1 calc R U
C70 C 0.6003(6) 0.9161(3) 0.3852(3) 0.0333(11) Uani 1 1 d . .
H70A H 0.6133 0.9436 0.4378 0.040 Uiso 1 1 calc R U
C71 C 0.4903(6) 0.9159(3) 0.3408(3) 0.0325(11) Uani 1 1 d . .
C72 C 0.3701(6) 0.9560(3) 0.3652(3) 0.0390(13) Uani 1 1 d . .
O13 O 1.0404(8) 0.8169(5) 0.3378(4) 0.113(3) Uani 1 1 d . .
H13B H 0.9757 0.7946 0.2992 0.136 Uiso 1 1 d R U
H13C H 1.0782 0.8636 0.3467 0.136 Uiso 1 1 d R U
O14 O 0.7216(8) 0.2006(6) 0.1623(4) 0.135(3) Uani 1 1 d . .
H14B H 0.6671 0.2148 0.1962 0.162 Uiso 1 1 d R U
H14C H 0.7577 0.1667 0.1652 0.162 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'
S S 0.1246 0.1234 '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 99.62(19) . .
O5 Zn1 N1 117.98(19) . .
O1 Zn1 N1 114.99(18) . .
O5 Zn1 N4 92.96(18) . .
O1 Zn1 N4 134.92(17) . .
N1 Zn1 N4 95.95(16) . .
O9 Zn2 N2 135.79(17) . 1_454
O9 Zn2 O8 110.47(16) . .
N2 Zn2 O8 103.75(16) 1_454 .
O9 Zn2 N6 111.89(18) . 1_654
N2 Zn2 N6 93.34(17) 1_454 1_654
O8 Zn2 N6 92.38(16) . 1_654
O9 Zn2 O7 85.79(18) . .
N2 Zn2 O7 90.19(18) 1_454 .
O8 Zn2 O7 57.06(15) . .
N6 Zn2 O7 149.11(16) 1_654 .
O9 Zn2 C66 99.45(18) . .
N2 Zn2 C66 96.82(17) 1_454 .
O8 Zn2 C66 29.40(17) . .
N6 Zn2 C66 121.56(17) 1_654 .
O7 Zn2 C66 27.69(16) . .
C57 S1 C56 91.5(3) . .
C62 S2 C63 91.8(3) . .
C71 S3 C68 91.8(2) . .
C1 N1 C5 116.6(4) . .
C1 N1 Zn1 122.1(3) . .
C5 N1 Zn1 120.5(3) . .
C18 N2 C19 117.3(5) . .
C18 N2 Zn2 124.4(4) . 1_656
C19 N2 Zn2 116.5(4) . 1_656
C26 N3 C25 118.5(5) . .
C32 N4 C28 116.7(5) . .
C32 N4 Zn1 125.6(4) . .
C28 N4 Zn1 116.2(4) . .
C45 N5 C46 118.3(5) . .
C53 N6 C52 116.7(5) . .
C53 N6 Zn2 123.0(3) . 1_456
C52 N6 Zn2 118.6(4) . 1_456
C55 O1 Zn1 106.7(4) . .
C60 O4 H4O 109.5 . .
C61 O5 Zn1 117.2(4) . .
C66 O7 Zn2 81.1(4) . .
C66 O8 Zn2 98.2(3) . .
C67 O9 Zn2 110.0(3) . .
C72 O12 H12O 109.5 . .
N1 C1 C2 123.5(5) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C1 C2 C3 120.2(5) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C4 C3 C2 116.2(5) . .
C4 C3 C6 123.9(5) . .
C2 C3 C6 119.9(5) . .
C5 C4 C3 120.9(5) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
N1 C5 C4 122.6(5) . .
N1 C5 H5B 118.7 . .
C4 C5 H5B 118.7 . .
C7 C6 C3 125.0(5) . .
C7 C6 H6A 117.5 . .
C3 C6 H6A 117.5 . .
C6 C7 C8 126.6(5) . .
C6 C7 H7A 116.7 . .
C8 C7 H7A 116.7 . .
C9 C8 C13 118.9(5) . .
C9 C8 C7 122.7(5) . .
C13 C8 C7 118.4(5) . .
C10 C9 C8 121.3(5) . .
C10 C9 H9A 119.4 . .
C8 C9 H9A 119.4 . .
C9 C10 C11 118.0(5) . .
C9 C10 C14 123.4(5) . .
C11 C10 C14 118.5(5) . .
C12 C11 C10 121.6(5) . .
C12 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C13 C12 C11 119.1(5) . .
C13 C12 C21 124.1(5) . .
C11 C12 C21 116.7(5) . .
C12 C13 C8 121.0(5) . .
C12 C13 H13A 119.5 . .
C8 C13 H13A 119.5 . .
C15 C14 C10 125.0(5) . .
C15 C14 H14A 117.5 . .
C10 C14 H14A 117.5 . .
C14 C15 C16 125.8(5) . .
C14 C15 H15A 117.1 . .
C16 C15 H15A 117.1 . .
C20 C16 C17 115.9(5) . .
C20 C16 C15 124.7(5) . .
C17 C16 C15 119.3(5) . .
C18 C17 C16 120.2(5) . .
C18 C17 H17A 119.9 . .
C16 C17 H17A 119.9 . .
N2 C18 C17 122.7(5) . .
N2 C18 H18A 118.6 . .
C17 C18 H18A 118.6 . .
N2 C19 C20 123.2(5) . .
N2 C19 H19A 118.4 . .
C20 C19 H19A 118.4 . .
C19 C20 C16 120.5(5) . .
C19 C20 H20A 119.7 . .
C16 C20 H20A 119.7 . .
C22 C21 C12 128.3(5) . .
C22 C21 H21A 115.8 . .
C12 C21 H21A 115.8 . .
C21 C22 C23 123.0(5) . .
C21 C22 H22A 118.5 . .
C23 C22 H22A 118.5 . .
C24 C23 C27 117.0(5) . .
C24 C23 C22 122.7(5) . .
C27 C23 C22 120.4(5) . .
C25 C24 C23 119.8(6) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
N3 C25 C24 122.7(6) . .
N3 C25 H25A 118.7 . .
C24 C25 H25A 118.7 . .
N3 C26 C27 122.4(5) . .
N3 C26 H26A 118.8 . .
C27 C26 H26A 118.8 . .
C26 C27 C23 119.6(5) . .
C26 C27 H27A 120.2 . .
C23 C27 H27A 120.2 . .
N4 C28 C29 123.2(5) . .
N4 C28 H28A 118.4 . .
C29 C28 H28A 118.4 . .
C28 C29 C30 120.5(5) . .
C28 C29 H29A 119.8 . .
C30 C29 H29A 119.8 . .
C29 C30 C31 115.5(5) . .
C29 C30 C33 123.6(5) . .
C31 C30 C33 120.7(5) . .
C32 C31 C30 121.1(5) . .
C32 C31 H31A 119.4 . .
C30 C31 H31A 119.4 . .
N4 C32 C31 123.0(5) . .
N4 C32 H32A 118.5 . .
C31 C32 H32A 118.5 . .
C34 C33 C30 125.2(5) . .
C34 C33 H33A 117.4 . .
C30 C33 H33A 117.4 . .
C33 C34 C35 127.1(5) . .
C33 C34 H34A 116.5 . .
C35 C34 H34A 116.5 . .
C40 C35 C36 118.0(5) . .
C40 C35 C34 124.0(5) . .
C36 C35 C34 117.8(5) . .
C37 C36 C35 121.7(5) . .
C37 C36 H36A 119.1 . .
C35 C36 H36A 119.1 . .
C36 C37 C38 118.4(5) . .
C36 C37 C41 117.6(5) . .
C38 C37 C41 123.9(5) . .
C37 C38 C39 121.3(5) . .
C37 C38 H38A 119.3 . .
C39 C38 H38A 119.3 . .
C40 C39 C38 118.4(5) . .
C40 C39 C48 122.7(5) . .
C38 C39 C48 118.9(5) . .
C35 C40 C39 122.1(5) . .
C35 C40 H40A 119.0 . .
C39 C40 H40A 119.0 . .
C42 C41 C37 129.0(6) . .
C42 C41 H41A 115.5 . .
C37 C41 H41A 115.5 . .
C41 C42 C43 125.0(6) . .
C41 C42 H42A 117.5 . .
C43 C42 H42A 117.5 . .
C47 C43 C44 117.4(5) . .
C47 C43 C42 120.3(5) . .
C44 C43 C42 122.2(5) . .
C45 C44 C43 119.4(6) . .
C45 C44 H44A 120.3 . .
C43 C44 H44A 120.3 . .
N5 C45 C44 122.5(6) . .
N5 C45 H45A 118.7 . .
C44 C45 H45A 118.7 . .
N5 C46 C47 123.0(6) . .
N5 C46 H46A 118.5 . .
C47 C46 H46A 118.5 . .
C43 C47 C46 119.3(6) . .
C43 C47 H47A 120.3 . .
C46 C47 H47A 120.3 . .
C49 C48 C39 125.4(5) . .
C49 C48 H48A 117.3 . .
C39 C48 H48A 117.3 . .
C48 C49 C50 124.8(5) . .
C48 C49 H49A 117.6 . .
C50 C49 H49A 117.6 . .
C51 C50 C54 115.9(5) . .
C51 C50 C49 124.2(5) . .
C54 C50 C49 119.9(5) . .
C52 C51 C50 121.4(5) . .
C52 C51 H51A 119.3 . .
C50 C51 H51A 119.3 . .
N6 C52 C51 122.6(5) . .
N6 C52 H52A 118.7 . .
C51 C52 H52A 118.7 . .
N6 C53 C54 123.4(5) . .
N6 C53 H53A 118.3 . .
C54 C53 H53A 118.3 . .
C53 C54 C50 120.0(5) . .
C53 C54 H54A 120.0 . .
C50 C54 H54A 120.0 . .
O2 C55 O1 123.4(5) . .
O2 C55 C56 120.2(5) . .
O1 C55 C56 116.5(5) . .
C59 C56 C55 130.9(5) . .
C59 C56 S1 111.1(4) . .
C55 C56 S1 117.9(4) . .
C58 C57 C60 127.2(5) . .
C58 C57 S1 112.2(4) . .
C60 C57 S1 120.6(4) . .
C57 C58 C59 111.9(5) . .
C57 C58 H58A 124.0 . .
C59 C58 H58A 124.0 . .
C56 C59 C58 113.3(5) . .
C56 C59 H59A 123.4 . .
C58 C59 H59A 123.4 . .
O3 C60 O4 124.8(5) . .
O3 C60 C57 122.0(5) . .
O4 C60 C57 113.2(5) . .
O6 C61 O5 126.7(6) . .
O6 C61 C62 120.0(5) . .
O5 C61 C62 113.2(5) . .
C65 C62 C61 127.0(5) . .
C65 C62 S2 111.1(4) . .
C61 C62 S2 122.0(4) . .
C64 C63 C66 131.5(5) . .
C64 C63 S2 111.2(4) . .
C66 C63 S2 117.3(4) . .
C63 C64 C65 112.7(5) . .
C63 C64 H64A 123.6 . .
C65 C64 H64A 123.6 . .
C62 C65 C64 113.2(5) . .
C62 C65 H65A 123.4 . .
C64 C65 H65A 123.4 . .
O7 C66 O8 123.5(5) . .
O7 C66 C63 120.5(5) . .
O8 C66 C63 115.9(5) . .
O7 C66 Zn2 71.2(3) . .
O8 C66 Zn2 52.4(3) . .
C63 C66 Zn2 167.2(4) . .
O10 C67 O9 123.1(5) . .
O10 C67 C68 120.3(5) . .
O9 C67 C68 116.5(5) . .
C69 C68 C67 130.8(5) . .
C69 C68 S3 111.4(4) . .
C67 C68 S3 117.7(4) . .
C68 C69 C70 112.8(5) . .
C68 C69 H69A 123.6 . .
C70 C69 H69A 123.6 . .
C71 C70 C69 112.4(5) . .
C71 C70 H70A 123.8 . .
C69 C70 H70A 123.8 . .
C70 C71 C72 127.6(5) . .
C70 C71 S3 111.7(4) . .
C72 C71 S3 120.7(4) . .
O11 C72 O12 125.0(5) . .
O11 C72 C71 121.5(5) . .
O12 C72 C71 113.5(5) . .
H13B O13 H13C 107.7 . .
H14B O14 H14C 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.976(4) .
Zn1 O1 1.979(4) .
Zn1 N1 2.059(4) .
Zn1 N4 2.060(4) .
Zn2 O9 1.943(4) .
Zn2 N2 2.050(4) 1_454
Zn2 O8 2.061(4) .
Zn2 N6 2.110(4) 1_654
Zn2 O7 2.469(5) .
Zn2 C66 2.576(6) .
S1 C57 1.715(5) .
S1 C56 1.727(5) .
S2 C62 1.700(6) .
S2 C63 1.730(5) .
S3 C71 1.711(5) .
S3 C68 1.715(5) .
N1 C1 1.333(7) .
N1 C5 1.367(7) .
N2 C18 1.338(7) .
N2 C19 1.345(7) .
N2 Zn2 2.050(4) 1_656
N3 C26 1.322(7) .
N3 C25 1.336(8) .
N4 C32 1.327(7) .
N4 C28 1.355(7) .
N5 C45 1.328(8) .
N5 C46 1.329(8) .
N6 C53 1.339(7) .
N6 C52 1.356(7) .
N6 Zn2 2.110(4) 1_456
O1 C55 1.266(7) .
O2 C55 1.232(7) .
O3 C60 1.204(7) .
O4 C60 1.311(7) .
O4 H4O 0.8300 .
O5 C61 1.256(7) .
O6 C61 1.222(8) .
O7 C66 1.212(7) .
O8 C66 1.278(7) .
O9 C67 1.282(6) .
O10 C67 1.219(7) .
O11 C72 1.199(7) .
O12 C72 1.299(7) .
O12 H12O 0.8300 .
C1 C2 1.384(7) .
C1 H1A 0.9400 .
C2 C3 1.395(7) .
C2 H2A 0.9400 .
C3 C4 1.387(7) .
C3 C6 1.458(7) .
C4 C5 1.374(7) .
C4 H4A 0.9400 .
C5 H5B 0.9400 .
C6 C7 1.351(7) .
C6 H6A 0.9400 .
C7 C8 1.459(7) .
C7 H7A 0.9400 .
C8 C9 1.400(7) .
C8 C13 1.408(7) .
C9 C10 1.396(7) .
C9 H9A 0.9400 .
C10 C11 1.406(7) .
C10 C14 1.457(7) .
C11 C12 1.398(8) .
C11 H11A 0.9400 .
C12 C13 1.379(7) .
C12 C21 1.480(7) .
C13 H13A 0.9400 .
C14 C15 1.337(8) .
C14 H14A 0.9400 .
C15 C16 1.463(7) .
C15 H15A 0.9400 .
C16 C20 1.388(8) .
C16 C17 1.408(7) .
C17 C18 1.377(8) .
C17 H17A 0.9400 .
C18 H18A 0.9400 .
C19 C20 1.367(8) .
C19 H19A 0.9400 .
C20 H20A 0.9400 .
C21 C22 1.318(8) .
C21 H21A 0.9400 .
C22 C23 1.486(7) .
C22 H22A 0.9400 .
C23 C24 1.388(8) .
C23 C27 1.392(8) .
C24 C25 1.377(8) .
C24 H24A 0.9400 .
C25 H25A 0.9400 .
C26 C27 1.389(8) .
C26 H26A 0.9400 .
C27 H27A 0.9400 .
C28 C29 1.365(8) .
C28 H28A 0.9400 .
C29 C30 1.390(8) .
C29 H29A 0.9400 .
C30 C31 1.391(8) .
C30 C33 1.449(8) .
C31 C32 1.367(8) .
C31 H31A 0.9400 .
C32 H32A 0.9400 .
C33 C34 1.323(8) .
C33 H33A 0.9400 .
C34 C35 1.458(7) .
C34 H34A 0.9400 .
C35 C40 1.386(8) .
C35 C36 1.420(8) .
C36 C37 1.384(8) .
C36 H36A 0.9400 .
C37 C38 1.402(8) .
C37 C41 1.472(7) .
C38 C39 1.410(7) .
C38 H38A 0.9400 .
C39 C40 1.391(7) .
C39 C48 1.470(7) .
C40 H40A 0.9400 .
C41 C42 1.313(8) .
C41 H41A 0.9400 .
C42 C43 1.468(8) .
C42 H42A 0.9400 .
C43 C47 1.377(8) .
C43 C44 1.400(9) .
C44 C45 1.385(8) .
C44 H44A 0.9400 .
C45 H45A 0.9400 .
C46 C47 1.389(8) .
C46 H46A 0.9400 .
C47 H47A 0.9400 .
C48 C49 1.331(8) .
C48 H48A 0.9400 .
C49 C50 1.469(8) .
C49 H49A 0.9400 .
C50 C51 1.382(7) .
C50 C54 1.401(7) .
C51 C52 1.358(8) .
C51 H51A 0.9400 .
C52 H52A 0.9400 .
C53 C54 1.370(8) .
C53 H53A 0.9400 .
C54 H54A 0.9400 .
C55 C56 1.485(7) .
C56 C59 1.364(7) .
C57 C58 1.365(8) .
C57 C60 1.495(7) .
C58 C59 1.417(7) .
C58 H58A 0.9400 .
C59 H59A 0.9400 .
C61 C62 1.511(8) .
C62 C65 1.367(8) .
C63 C64 1.347(8) .
C63 C66 1.488(8) .
C64 C65 1.402(9) .
C64 H64A 0.9400 .
C65 H65A 0.9400 .
C67 C68 1.493(7) .
C68 C69 1.365(7) .
C69 C70 1.411(7) .
C69 H69A 0.9400 .
C70 C71 1.365(7) .
C70 H70A 0.9400 .
C71 C72 1.498(7) .
O13 H13B 0.8499 .
O13 H13C 0.8501 .
O14 H14B 0.8499 .
O14 H14C 0.8497 .
