#------------------------------------------------------------------------------
#$Date: 2017-11-11 05:46:35 +0200 (Sat, 11 Nov 2017) $
#$Revision: 203095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229550.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_7229550
loop_
_publ_author_name
'Singh, Neetu'
'Singh, Udai P.'
'Butcher, Ray J.'
_publ_section_title
;
 Luminescent sulfonate coordination polymers: synthesis, structural
 analysis and selective sensing of nitroaromatic compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01453H
_journal_year                    2017
_chemical_formula_moiety         'C43 H33 N6 O6 S2 Zn, C3 H7 N O'
_chemical_formula_sum            'C46 H40 N7 O7 S2 Zn'
_chemical_formula_weight         932.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.923(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.304(3)
_cell_length_b                   12.325(2)
_cell_length_c                   21.955(4)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.40
_cell_volume                     4712.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.141
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+3.3696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6459
_reflns_number_total             9286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01453h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        4712.5(14)
_cod_database_code               7229550
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn Zn 0.30954(2) 0.71974(3) 0.28322(2) 0.02443(11) Uani 1 1 d . U
S1 S 0.30617(4) 0.52545(6) 0.18858(4) 0.02835(18) Uani 1 1 d . U
S2 S 0.01256(4) 0.25777(6) 0.26065(3) 0.02443(17) Uani 1 1 d . U
O1 O 0.28547(11) 0.63777(16) 0.20153(9) 0.0279(5) Uani 1 1 d . U
O2 O 0.38722(12) 0.50599(18) 0.21642(11) 0.0371(5) Uani 1 1 d . U
O3 O 0.27604(12) 0.50150(18) 0.12147(10) 0.0357(5) Uani 1 1 d . U
O4 O 0.03370(11) 0.15827(16) 0.23447(9) 0.0276(5) Uani 1 1 d . U
O5 O -0.06839(12) 0.28226(17) 0.23538(11) 0.0353(5) Uani 1 1 d . U
O6 O 0.04172(13) 0.26311(17) 0.33014(9) 0.0337(5) Uani 1 1 d . U
N1 N 0.27422(13) 0.63353(19) 0.34440(11) 0.0243(5) Uani 1 1 d . U
N2 N 0.19352(13) 0.54438(19) 0.38231(10) 0.0233(5) Uani 1 1 d . U
N3 N 0.14584(13) 0.55691(19) 0.69323(10) 0.0217(5) Uani 1 1 d . U
N4 N 0.24110(13) 0.6547(2) 0.75276(11) 0.0251(5) Uani 1 1 d . U
N5 N 0.42042(14) 0.7527(2) 0.31173(11) 0.0271(6) Uani 1 1 d . U
N6 N 0.52657(14) 0.8310(2) 0.36839(11) 0.0275(6) Uani 1 1 d . U
C1 C 0.25855(16) 0.4366(2) 0.22843(13) 0.0254(6) Uani 1 1 d . U
C2 C 0.30192(17) 0.3608(3) 0.26902(14) 0.0303(7) Uani 1 1 d . U
H2A H 0.3560 0.3600 0.2773 0.036 Uiso 1 1 calc R U
C3 C 0.26732(18) 0.2837(3) 0.29871(15) 0.0322(7) Uani 1 1 d . U
H3A H 0.2980 0.2314 0.3270 0.039 Uiso 1 1 calc R U
C4 C 0.18975(17) 0.2844(2) 0.28671(14) 0.0267(6) Uani 1 1 d . U
H4A H 0.1670 0.2317 0.3068 0.032 Uiso 1 1 calc R U
C5 C 0.14230(16) 0.3612(2) 0.24525(13) 0.0218(6) Uani 1 1 d . U
C6 C 0.06075(16) 0.3635(2) 0.23199(13) 0.0229(6) Uani 1 1 d . U
C7 C 0.01793(17) 0.4448(2) 0.19599(13) 0.0255(6) Uani 1 1 d . U
H7A H -0.0357 0.4478 0.1898 0.031 Uiso 1 1 calc R U
C8 C 0.05279(17) 0.5245(2) 0.16781(13) 0.0252(6) Uani 1 1 d . U
H8A H 0.0225 0.5812 0.1432 0.030 Uiso 1 1 calc R U
C9 C 0.12978(16) 0.5207(2) 0.17581(13) 0.0249(6) Uani 1 1 d . U
H9A H 0.1519 0.5723 0.1546 0.030 Uiso 1 1 calc R U
C10 C 0.17714(16) 0.4406(2) 0.21544(13) 0.0225(6) Uani 1 1 d . U
C11 C 0.20086(16) 0.6177(2) 0.33938(13) 0.0235(6) Uani 1 1 d . U
H11A H 0.1591 0.6535 0.3094 0.028 Uiso 1 1 calc R U
C12 C 0.31572(17) 0.5665(3) 0.39340(14) 0.0295(7) Uani 1 1 d . U
H12A H 0.3701 0.5600 0.4081 0.035 Uiso 1 1 calc R U
C13 C 0.26644(17) 0.5120(3) 0.41685(14) 0.0303(7) Uani 1 1 d . U
H13A H 0.2796 0.4608 0.4508 0.036 Uiso 1 1 calc R U
C14 C 0.12030(16) 0.5007(2) 0.38628(13) 0.0254(6) Uani 1 1 d . U
H14A H 0.1158 0.4238 0.3728 0.030 Uiso 1 1 calc R U
H14B H 0.0775 0.5411 0.3562 0.030 Uiso 1 1 calc R U
C15 C 0.11279(15) 0.5084(2) 0.45316(13) 0.0221(6) Uani 1 1 d . U
C16 C 0.08260(16) 0.6034(2) 0.47188(12) 0.0226(6) Uani 1 1 d . U
C17 C 0.06045(17) 0.6951(3) 0.43078(13) 0.0292(7) Uani 1 1 d . U
H17A H 0.0665 0.6926 0.3894 0.035 Uiso 1 1 calc R U
C18 C 0.03082(19) 0.7863(3) 0.44911(15) 0.0357(8) Uani 1 1 d . U
H18A H 0.0163 0.8459 0.4205 0.043 Uiso 1 1 calc R U
C19 C 0.02150(18) 0.7927(3) 0.51077(14) 0.0322(7) Uani 1 1 d . U
H19A H 0.0011 0.8568 0.5234 0.039 Uiso 1 1 calc R U
C20 C 0.04149(17) 0.7081(2) 0.55167(14) 0.0274(7) Uani 1 1 d . U
H20A H 0.0348 0.7139 0.5928 0.033 Uiso 1 1 calc R U
C21 C 0.07263(15) 0.6097(2) 0.53482(12) 0.0212(6) Uani 1 1 d . U
C22 C 0.09228(15) 0.5204(2) 0.57615(12) 0.0219(6) Uani 1 1 d . U
C23 C 0.12437(16) 0.4258(2) 0.55863(13) 0.0236(6) Uani 1 1 d . U
C24 C 0.14736(18) 0.3344(3) 0.59980(14) 0.0313(7) Uani 1 1 d . U
H24A H 0.1409 0.3370 0.6411 0.038 Uiso 1 1 calc R U
C25 C 0.1780(2) 0.2441(3) 0.58256(16) 0.0387(8) Uani 1 1 d . U
H25A H 0.1933 0.1852 0.6117 0.046 Uiso 1 1 calc R U
C26 C 0.18738(19) 0.2375(3) 0.52091(16) 0.0369(8) Uani 1 1 d . U
H26A H 0.2087 0.1738 0.5088 0.044 Uiso 1 1 calc R U
C27 C 0.16614(18) 0.3214(3) 0.47905(14) 0.0301(7) Uani 1 1 d . U
H27A H 0.1725 0.3150 0.4379 0.036 Uiso 1 1 calc R U
C28 C 0.13433(16) 0.4196(2) 0.49553(13) 0.0233(6) Uani 1 1 d . U
C29 C 0.07779(16) 0.5246(2) 0.64060(12) 0.0242(6) Uani 1 1 d . U
H29A H 0.0358 0.5767 0.6380 0.029 Uiso 1 1 calc R U
H29B H 0.0606 0.4522 0.6502 0.029 Uiso 1 1 calc R U
C30 C 0.18859(16) 0.6459(2) 0.69645(13) 0.0246(6) Uani 1 1 d . U
H30A H 0.1819 0.6964 0.6625 0.030 Uiso 1 1 calc R U
C31 C 0.17093(18) 0.5070(3) 0.75181(14) 0.0325(7) Uani 1 1 d . U
H31A H 0.1510 0.4425 0.7643 0.039 Uiso 1 1 calc R U
C33 C 0.45236(17) 0.8142(3) 0.36185(14) 0.0288(7) Uani 1 1 d . U
H33A H 0.4263 0.8427 0.3896 0.035 Uiso 1 1 calc R U
C32 C 0.22918(19) 0.5671(3) 0.78800(15) 0.0342(7) Uani 1 1 d . U
H32A H 0.2579 0.5520 0.8312 0.041 Uiso 1 1 calc R U
C34 C 0.54303(18) 0.7777(3) 0.31900(15) 0.0332(7) Uani 1 1 d . U
H34A H 0.5910 0.7753 0.3108 0.040 Uiso 1 1 calc R U
C35 C 0.47666(18) 0.7297(3) 0.28460(15) 0.0327(7) Uani 1 1 d . U
H35A H 0.4701 0.6867 0.2474 0.039 Uiso 1 1 calc R U
C36 C 0.58125(17) 0.8922(3) 0.42051(14) 0.0333(7) Uani 1 1 d . U
H36A H 0.6078 0.9472 0.4021 0.040 Uiso 1 1 calc R U
H36B H 0.6204 0.8421 0.4472 0.040 Uiso 1 1 calc R U
C37 C 0.53953(17) 0.9479(3) 0.46188(14) 0.0310(7) Uani 1 1 d . U
C38 C 0.50930(17) 1.0526(3) 0.44560(14) 0.0317(7) Uani 1 1 d . U
C39 C 0.47017(17) 1.1064(3) 0.48511(14) 0.0313(7) Uani 1 1 d . U
C40 C 0.44442(19) 1.2158(3) 0.46949(15) 0.0374(8) Uani 1 1 d . U
H40A H 0.4205 1.2530 0.4961 0.045 Uiso 1 1 calc R U
C41 C 0.4534(2) 1.2675(3) 0.41770(16) 0.0440(9) Uani 1 1 d . U
H41A H 0.4363 1.3402 0.4085 0.053 Uiso 1 1 calc R U
C42 C 0.4885(2) 1.2120(3) 0.37742(17) 0.0480(9) Uani 1 1 d . U
H42A H 0.4932 1.2477 0.3404 0.058 Uiso 1 1 calc R U
C43 C 0.51539(19) 1.1099(3) 0.39034(15) 0.0391(8) Uani 1 1 d . U
H43A H 0.5388 1.0752 0.3624 0.047 Uiso 1 1 calc R U
O11S O 0.33793(13) 0.6236(2) -0.07106(11) 0.0501(7) Uani 1 1 d . U
N1S N 0.27820(19) 0.6823(3) -0.00180(15) 0.0586(9) Uani 1 1 d . U
C11S C 0.3339(2) 0.6860(4) -0.02844(16) 0.0469(9) Uani 1 1 d . U
H11B H 0.3728 0.7395 -0.0139 0.056 Uiso 1 1 calc R U
C13S C 0.2748(3) 0.7580(4) 0.0471(2) 0.0839(16) Uani 1 1 d . U
H13B H 0.3184 0.8081 0.0557 0.126 Uiso 1 1 calc R U
H13C H 0.2770 0.7184 0.0863 0.126 Uiso 1 1 calc R U
H13D H 0.2267 0.7991 0.0325 0.126 Uiso 1 1 calc R U
C12S C 0.2181(3) 0.5986(5) -0.0234(2) 0.0811(15) Uani 1 1 d . U
H12B H 0.2412 0.5310 -0.0322 0.122 Uiso 1 1 calc R U
H12C H 0.1792 0.6233 -0.0625 0.122 Uiso 1 1 calc R U
H12D H 0.1940 0.5859 0.0101 0.122 Uiso 1 1 calc 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
N1 Zn N5 114.56(10) . .
N1 Zn N4 110.27(9) . 4_575
N5 Zn N4 115.45(10) . 4_575
N1 Zn O1 108.24(9) . .
N5 Zn O1 108.16(9) . .
N4 Zn O1 98.72(9) 4_575 .
O3 S1 O2 114.93(13) . .
O3 S1 O1 110.36(13) . .
O2 S1 O1 111.35(13) . .
O3 S1 C1 106.58(13) . .
O2 S1 C1 106.51(14) . .
O1 S1 C1 106.59(12) . .
O5 S2 O6 113.27(13) . .
O5 S2 O4 112.95(12) . .
O6 S2 O4 113.32(13) . .
O5 S2 C6 105.70(13) . .
O6 S2 C6 105.90(13) . .
O4 S2 C6 104.73(12) . .
S1 O1 Zn 130.39(13) . .
C11 N1 C12 106.0(2) . .
C11 N1 Zn 123.9(2) . .
C12 N1 Zn 129.42(19) . .
C11 N2 C13 107.0(2) . .
C11 N2 C14 125.3(2) . .
C13 N2 C14 127.4(2) . .
C30 N3 C31 107.3(2) . .
C30 N3 C29 127.2(2) . .
C31 N3 C29 125.0(2) . .
C30 N4 C32 105.4(2) . .
C30 N4 Zn 125.9(2) . 4_576
C32 N4 Zn 127.9(2) . 4_576
C33 N5 C35 106.5(2) . .
C33 N5 Zn 122.18(19) . .
C35 N5 Zn 131.1(2) . .
C33 N6 C34 107.6(3) . .
C33 N6 C36 125.9(2) . .
C34 N6 C36 126.4(2) . .
C2 C1 C10 121.0(3) . .
C2 C1 S1 117.8(2) . .
C10 C1 S1 121.1(2) . .
C1 C2 C3 120.7(3) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 121.8(3) . .
C3 C4 H4A 119.1 . .
C5 C4 H4A 119.1 . .
C4 C5 C6 122.7(3) . .
C4 C5 C10 118.8(3) . .
C6 C5 C10 118.5(3) . .
C7 C6 C5 120.6(3) . .
C7 C6 S2 118.7(2) . .
C5 C6 S2 120.6(2) . .
C6 C7 C8 120.5(3) . .
C6 C7 H7A 119.7 . .
C8 C7 H7A 119.7 . .
C9 C8 C7 120.4(3) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 120.9(3) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C9 C10 C1 123.2(3) . .
C9 C10 C5 118.8(2) . .
C1 C10 C5 118.0(3) . .
N1 C11 N2 111.0(3) . .
N1 C11 H11A 124.5 . .
N2 C11 H11A 124.5 . .
C13 C12 N1 108.8(3) . .
C13 C12 H12A 125.6 . .
N1 C12 H12A 125.6 . .
C12 C13 N2 107.1(3) . .
C12 C13 H13A 126.4 . .
N2 C13 H13A 126.4 . .
N2 C14 C15 112.9(2) . .
N2 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
N2 C14 H14B 109.0 . .
C15 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C16 C15 C28 120.5(2) . .
C16 C15 C14 119.6(3) . .
C28 C15 C14 119.9(2) . .
C15 C16 C17 122.4(2) . .
C15 C16 C21 119.8(3) . .
C17 C16 C21 117.8(3) . .
C18 C17 C16 122.0(3) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 120.3(3) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C19 C20 C21 121.9(3) . .
C19 C20 H20A 119.0 . .
C21 C20 H20A 119.0 . .
C22 C21 C20 122.7(2) . .
C22 C21 C16 119.5(2) . .
C20 C21 C16 117.8(3) . .
C21 C22 C23 121.2(2) . .
C21 C22 C29 119.5(2) . .
C23 C22 C29 119.3(2) . .
C22 C23 C24 123.2(2) . .
C22 C23 C28 119.2(3) . .
C24 C23 C28 117.7(3) . .
C25 C24 C23 122.7(3) . .
C25 C24 H24A 118.6 . .
C23 C24 H24A 118.6 . .
C24 C25 C26 119.8(3) . .
C24 C25 H25A 120.1 . .
C26 C25 H25A 120.1 . .
C27 C26 C25 120.6(3) . .
C27 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C26 C27 C28 121.7(3) . .
C26 C27 H27A 119.2 . .
C28 C27 H27A 119.2 . .
C15 C28 C27 122.7(2) . .
C15 C28 C23 119.8(3) . .
C27 C28 C23 117.6(3) . .
N3 C29 C22 113.2(2) . .
N3 C29 H29A 108.9 . .
C22 C29 H29A 108.9 . .
N3 C29 H29B 108.9 . .
C22 C29 H29B 108.9 . .
H29A C29 H29B 107.8 . .
N4 C30 N3 111.3(2) . .
N4 C30 H30A 124.4 . .
N3 C30 H30A 124.4 . .
C32 C31 N3 106.5(3) . .
C32 C31 H31A 126.8 . .
N3 C31 H31A 126.8 . .
N5 C33 N6 110.8(3) . .
N5 C33 H33A 124.6 . .
N6 C33 H33A 124.6 . .
C31 C32 N4 109.5(3) . .
C31 C32 H32A 125.3 . .
N4 C32 H32A 125.3 . .
C35 C34 N6 105.8(3) . .
C35 C34 H34A 127.1 . .
N6 C34 H34A 127.1 . .
C34 C35 N5 109.4(3) . .
C34 C35 H35A 125.3 . .
N5 C35 H35A 125.3 . .
N6 C36 C37 110.4(2) . .
N6 C36 H36A 109.6 . .
C37 C36 H36A 109.6 . .
N6 C36 H36B 109.6 . .
C37 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C39 C37 C38 120.6(3) 3_676 .
C39 C37 C36 119.8(3) 3_676 .
C38 C37 C36 119.6(3) . .
C37 C38 C43 122.6(3) . .
C37 C38 C39 119.8(3) . .
C43 C38 C39 117.6(3) . .
C37 C39 C40 122.1(3) 3_676 .
C37 C39 C38 119.5(3) 3_676 .
C40 C39 C38 118.3(3) . .
C41 C40 C39 121.7(3) . .
C41 C40 H40A 119.1 . .
C39 C40 H40A 119.1 . .
C40 C41 C42 119.4(4) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
C43 C42 C41 121.6(3) . .
C43 C42 H42A 119.2 . .
C41 C42 H42A 119.2 . .
C42 C43 C38 121.2(3) . .
C42 C43 H43A 119.4 . .
C38 C43 H43A 119.4 . .
C11S N1S C13S 121.6(4) . .
C11S N1S C12S 118.8(4) . .
C13S N1S C12S 119.6(4) . .
O11S C11S N1S 123.3(4) . .
O11S C11S H11B 118.4 . .
N1S C11S H11B 118.4 . .
N1S C13S H13B 109.5 . .
N1S C13S H13C 109.5 . .
H13B C13S H13C 109.5 . .
N1S C13S H13D 109.5 . .
H13B C13S H13D 109.5 . .
H13C C13S H13D 109.5 . .
N1S C12S H12B 109.5 . .
N1S C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N1S C12S H12D 109.5 . .
H12B C12S H12D 109.5 . .
H12C C12S H12D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 1.971(2) .
Zn N5 1.973(2) .
Zn N4 1.974(2) 4_575
Zn O1 1.9862(19) .
S1 O3 1.436(2) .
S1 O2 1.440(2) .
S1 O1 1.486(2) .
S1 C1 1.787(3) .
S2 O5 1.445(2) .
S2 O6 1.455(2) .
S2 O4 1.456(2) .
S2 C6 1.792(3) .
N1 C11 1.327(4) .
N1 C12 1.383(4) .
N2 C11 1.342(3) .
N2 C13 1.376(4) .
N2 C14 1.471(4) .
N3 C30 1.337(4) .
N3 C31 1.371(4) .
N3 C29 1.469(3) .
N4 C30 1.316(4) .
N4 C32 1.383(4) .
N4 Zn 1.974(2) 4_576
N5 C33 1.316(4) .
N5 C35 1.368(4) .
N6 C33 1.337(4) .
N6 C34 1.378(4) .
N6 C36 1.475(4) .
C1 C2 1.365(4) .
C1 C10 1.429(4) .
C2 C3 1.408(4) .
C2 H2A 0.9500 .
C3 C4 1.362(4) .
C3 H3A 0.9500 .
C4 C5 1.411(4) .
C4 H4A 0.9500 .
C5 C6 1.430(4) .
C5 C10 1.432(4) .
C6 C7 1.365(4) .
C7 C8 1.414(4) .
C7 H7A 0.9500 .
C8 C9 1.366(4) .
C8 H8A 0.9500 .
C9 C10 1.421(4) .
C9 H9A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.348(4) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.519(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.409(4) .
C15 C28 1.412(4) .
C16 C17 1.425(4) .
C16 C21 1.450(4) .
C17 C18 1.362(4) .
C17 H17A 0.9500 .
C18 C19 1.418(4) .
C18 H18A 0.9500 .
C19 C20 1.351(4) .
C19 H19A 0.9500 .
C20 C21 1.437(4) .
C20 H20A 0.9500 .
C21 C22 1.401(4) .
C22 C23 1.411(4) .
C22 C29 1.519(3) .
C23 C24 1.424(4) .
C23 C28 1.454(4) .
C24 C25 1.352(4) .
C24 H24A 0.9500 .
C25 C26 1.418(4) .
C25 H25A 0.9500 .
C26 C27 1.359(4) .
C26 H26A 0.9500 .
C27 C28 1.437(4) .
C27 H27A 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9500 .
C31 C32 1.340(4) .
C31 H31A 0.9500 .
C33 H33A 0.9500 .
C32 H32A 0.9500 .
C34 C35 1.354(4) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C37 1.519(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C39 1.400(4) 3_676
C37 C38 1.406(5) .
C38 C43 1.437(4) .
C38 C39 1.445(4) .
C39 C37 1.400(4) 3_676
C39 C40 1.435(5) .
C40 C41 1.357(5) .
C40 H40A 0.9500 .
C41 C42 1.418(5) .
C41 H41A 0.9500 .
C42 C43 1.350(5) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
O11S C11S 1.231(4) .
N1S C11S 1.324(4) .
N1S C13S 1.437(6) .
N1S C12S 1.476(6) .
C11S H11B 0.9500 .
C13S H13B 0.9800 .
C13S H13C 0.9800 .
C13S H13D 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
C12S H12D 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11A O5 0.95 2.29 3.200(4) 160.5 2
C14 H14A O6 0.99 2.42 3.328(4) 152.3 .
C29 H29A O6 0.99 2.65 3.593(4) 159.8 3_566
C29 H29B O4 0.99 2.47 3.317(3) 143.8 4_566
C31 H31A O4 0.95 2.39 3.165(4) 138.5 4_566
C33 H33A O11S 0.95 2.10 3.007(4) 160.3 4_576
C32 H32A O11S 0.95 2.37 3.199(4) 146.1 1_556
C36 H36A O3 0.99 2.43 3.312(4) 147.9 2_655
C12S H12D O3 0.98 2.66 3.255(5) 119.7 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 S1 O1 Zn -179.75(14) . .
O2 S1 O1 Zn -50.87(19) . .
C1 S1 O1 Zn 64.91(18) . .
O3 S1 C1 C2 115.0(2) . .
O2 S1 C1 C2 -8.1(3) . .
O1 S1 C1 C2 -127.1(2) . .
O3 S1 C1 C10 -61.4(2) . .
O2 S1 C1 C10 175.5(2) . .
O1 S1 C1 C10 56.5(2) . .
C10 C1 C2 C3 0.6(4) . .
S1 C1 C2 C3 -175.8(2) . .
C1 C2 C3 C4 0.3(5) . .
C2 C3 C4 C5 -0.4(4) . .
C3 C4 C5 C6 -179.9(3) . .
C3 C4 C5 C10 -0.3(4) . .
C4 C5 C6 C7 174.3(3) . .
C10 C5 C6 C7 -5.3(4) . .
C4 C5 C6 S2 -7.2(4) . .
C10 C5 C6 S2 173.1(2) . .
O5 S2 C6 C7 1.9(3) . .
O6 S2 C6 C7 -118.5(2) . .
O4 S2 C6 C7 121.5(2) . .
O5 S2 C6 C5 -176.5(2) . .
O6 S2 C6 C5 63.0(2) . .
O4 S2 C6 C5 -57.0(2) . .
C5 C6 C7 C8 3.9(4) . .
S2 C6 C7 C8 -174.5(2) . .
C6 C7 C8 C9 0.6(4) . .
C7 C8 C9 C10 -3.7(4) . .
C8 C9 C10 C1 -176.3(3) . .
C8 C9 C10 C5 2.2(4) . .
C2 C1 C10 C9 177.2(3) . .
S1 C1 C10 C9 -6.5(4) . .
C2 C1 C10 C5 -1.3(4) . .
S1 C1 C10 C5 175.0(2) . .
C4 C5 C10 C9 -177.4(2) . .
C6 C5 C10 C9 2.2(4) . .
C4 C5 C10 C1 1.1(4) . .
C6 C5 C10 C1 -179.2(2) . .
C12 N1 C11 N2 -0.1(3) . .
Zn N1 C11 N2 171.60(18) . .
C13 N2 C11 N1 0.3(3) . .
C14 N2 C11 N1 -174.4(2) . .
C11 N1 C12 C13 -0.1(3) . .
Zn N1 C12 C13 -171.2(2) . .
N1 C12 C13 N2 0.2(3) . .
C11 N2 C13 C12 -0.3(3) . .
C14 N2 C13 C12 174.2(3) . .
C11 N2 C14 C15 -128.7(3) . .
C13 N2 C14 C15 57.7(4) . .
N2 C14 C15 C16 87.7(3) . .
N2 C14 C15 C28 -93.8(3) . .
C28 C15 C16 C17 179.7(3) . .
C14 C15 C16 C17 -1.8(4) . .
C28 C15 C16 C21 -0.8(4) . .
C14 C15 C16 C21 177.7(2) . .
C15 C16 C17 C18 179.5(3) . .
C21 C16 C17 C18 0.0(4) . .
C16 C17 C18 C19 0.4(5) . .
C17 C18 C19 C20 -0.4(5) . .
C18 C19 C20 C21 0.1(5) . .
C19 C20 C21 C22 -178.7(3) . .
C19 C20 C21 C16 0.3(4) . .
C15 C16 C21 C22 -0.8(4) . .
C17 C16 C21 C22 178.7(3) . .
C15 C16 C21 C20 -179.9(3) . .
C17 C16 C21 C20 -0.3(4) . .
C20 C21 C22 C23 -178.5(3) . .
C16 C21 C22 C23 2.4(4) . .
C20 C21 C22 C29 2.4(4) . .
C16 C21 C22 C29 -176.7(2) . .
C21 C22 C23 C24 178.0(3) . .
C29 C22 C23 C24 -2.9(4) . .
C21 C22 C23 C28 -2.4(4) . .
C29 C22 C23 C28 176.7(2) . .
C22 C23 C24 C25 180.0(3) . .
C28 C23 C24 C25 0.4(5) . .
C23 C24 C25 C26 -0.9(5) . .
C24 C25 C26 C27 0.4(5) . .
C25 C26 C27 C28 0.6(5) . .
C16 C15 C28 C27 -179.3(3) . .
C14 C15 C28 C27 2.2(4) . .
C16 C15 C28 C23 0.8(4) . .
C14 C15 C28 C23 -177.7(2) . .
C26 C27 C28 C15 179.2(3) . .
C26 C27 C28 C23 -1.0(4) . .
C22 C23 C28 C15 0.8(4) . .
C24 C23 C28 C15 -179.6(3) . .
C22 C23 C28 C27 -179.1(3) . .
C24 C23 C28 C27 0.5(4) . .
C30 N3 C29 C22 54.3(4) . .
C31 N3 C29 C22 -134.6(3) . .
C21 C22 C29 N3 -96.4(3) . .
C23 C22 C29 N3 84.5(3) . .
C32 N4 C30 N3 -1.8(3) . .
Zn N4 C30 N3 -172.67(18) 4_576 .
C31 N3 C30 N4 1.9(3) . .
C29 N3 C30 N4 174.3(2) . .
C30 N3 C31 C32 -1.1(3) . .
C29 N3 C31 C32 -173.7(3) . .
C35 N5 C33 N6 -0.5(4) . .
Zn N5 C33 N6 -175.25(19) . .
C34 N6 C33 N5 0.6(4) . .
C36 N6 C33 N5 -177.3(3) . .
N3 C31 C32 N4 0.0(4) . .
C30 N4 C32 C31 1.1(4) . .
Zn N4 C32 C31 171.7(2) 4_576 .
C33 N6 C34 C35 -0.4(4) . .
C36 N6 C34 C35 177.5(3) . .
N6 C34 C35 N5 0.1(4) . .
C33 N5 C35 C34 0.2(4) . .
Zn N5 C35 C34 174.3(2) . .
C33 N6 C36 C37 -7.9(4) . .
C34 N6 C36 C37 174.6(3) . .
N6 C36 C37 C39 89.9(3) . 3_676
N6 C36 C37 C38 -88.5(3) . .
C39 C37 C38 C43 -177.7(3) 3_676 .
C36 C37 C38 C43 0.7(4) . .
C39 C37 C38 C39 2.2(5) 3_676 .
C36 C37 C38 C39 -179.4(3) . .
C37 C38 C39 C37 -2.1(5) . 3_676
C43 C38 C39 C37 177.7(3) . 3_676
C37 C38 C39 C40 176.0(3) . .
C43 C38 C39 C40 -4.1(4) . .
C37 C39 C40 C41 -179.4(3) 3_676 .
C38 C39 C40 C41 2.5(5) . .
C39 C40 C41 C42 0.6(5) . .
C40 C41 C42 C43 -2.0(6) . .
C41 C42 C43 C38 0.2(6) . .
C37 C38 C43 C42 -177.3(3) . .
C39 C38 C43 C42 2.8(5) . .
C13S N1S C11S O11S -178.8(4) . .
C12S N1S C11S O11S 0.8(6) . .
