#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:29:04 +0100 (lun 21 de mar de 2016) $
#$Revision: 178784 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/38/4103886.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_4103886
loop_
_publ_author_name
'Shiyong Zhang'
'Shuaijun Yang'
'Jingbo Lan'
'Yurong Tang'
'Ying Xue'
'Jingsong You'
_publ_contact_author_address
; 
Key Laboratory of Green Chemistry and Technology of 
Ministry of Education, College of Chemistry, and State 
Key Laboratory of Biotherapy, West China Hospital, 
Sichuan University, Chengdu 610064, PR China
;
_publ_contact_author_email       jsyou@scu.edu.cn
_publ_contact_author_fax         86-28-85412203
_publ_contact_author_name        'Professor Jingsong You'
_publ_contact_author_phone       86-28-85412203
_publ_section_title
;
 Ultrasound-Induced Switching of Sheetlike Coordination Polymer
 Microparticles to Nanofibers Capable of Gelating Solvents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1689
_journal_page_last               1691
_journal_paper_doi               10.1021/ja808210z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C55 H68 F6 N8 O16 S2 Zn'
_chemical_formula_weight         1340.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.111(3)
_cell_length_b                   17.542(3)
_cell_length_c                   21.355(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      7.76
_cell_measurement_theta_min      4.36
_cell_volume                     7843(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega/2-Theta
_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  0.0031
_diffrn_reflns_av_sigmaI/netI    0.1445
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7907
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        14.282
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.2714
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.870
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.3209
_reflns_number_gt                2769
_reflns_number_total             7213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808210z_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4103886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.34281(5) 0.4067(6) 0.29525(7) 0.0416(5) Uani 1 d .
N1 N 0.3980(6) 0.5039(8) 0.2976(6) 0.028(4) Uani 1 d D
N2 N 0.4229(7) 0.6275(11) 0.2904(7) 0.038(4) Uani 1 d D
N3 N 0.3942(10) 0.3155(14) 0.2980(8) 0.083(8) Uani 1 d D
N4 N 0.4229(10) 0.1951(12) 0.2911(8) 0.059(6) Uani 1 d D
N5 N 0.2903(4) 0.4040(13) 0.2101(5) 0.058(3) Uani 1 d D
N6 N 0.2134(4) 0.4061(15) 0.1313(6) 0.069(3) Uani 1 d D
N7 N 0.2922(5) 0.3987(13) 0.3651(6) 0.067(4) Uani 1 d D
N8 N 0.2142(5) 0.3936(15) 0.4243(6) 0.108(9) Uani 1 d D
C1 C 0.3741(11) 0.5734(13) 0.2890(7) 0.048(6) Uani 1 d D
H1 H 0.3307 0.5848 0.2829 0.097(11) Uiso 1 calc R
C2 C 0.4580(11) 0.5012(18) 0.3050(9) 0.149(16) Uani 1 d D
H2 H 0.4835 0.4581 0.3117 0.097(11) Uiso 1 calc R
C3 C 0.4801(10) 0.5845(10) 0.3009(9) 0.071(9) Uani 1 d D
H3 H 0.5218 0.6025 0.3045 0.097(11) Uiso 1 calc R
C4 C 0.4163(10) 0.7038(14) 0.2866(7) 0.041(5) Uani 1 d D
C5 C 0.4725(11) 0.7438(13) 0.2703(9) 0.089(11) Uani 1 d D
H5 H 0.5088 0.7173 0.2625 0.097(11) Uiso 1 calc R
C6 C 0.4699(10) 0.8248(14) 0.2669(10) 0.092(11) Uani 1 d D
H6 H 0.5057 0.8504 0.2566 0.097(11) Uiso 1 calc R
C7 C 0.4159(10) 0.8689(13) 0.2782(9) 0.058(7) Uani 1 d D
C8 C 0.3626(7) 0.8226(12) 0.2942(8) 0.061(8) Uani 1 d D
H8 H 0.3258 0.8478 0.3024 0.097(11) Uiso 1 calc R
C9 C 0.3633(12) 0.7397(16) 0.2982(8) 0.077(9) Uani 1 d D
H9 H 0.3281 0.7128 0.3085 0.097(11) Uiso 1 calc R
C10 C 0.4156(8) 0.9525(13) 0.2807(6) 0.045(6) Uani 1 d D
C11 C 0.4652(13) 0.9892(13) 0.2684(11) 0.089(10) Uani 1 d D
H11 H 0.5004 0.9625 0.2577 0.097(11) Uiso 1 calc R
C12 C 0.4669(13) 0.0681(18) 0.2707(11) 0.109(12) Uani 1 d D
H12 H 0.5044 0.0925 0.2635 0.097(11) Uiso 1 calc R
C13 C 0.4192(11) 0.1096(12) 0.2824(10) 0.059(7) Uani 1 d D
C14 C 0.3655(10) 1.0695(15) 0.2927(9) 0.080(9) Uani 1 d D
H14 H 0.3287 1.0955 0.2997 0.097(11) Uiso 1 calc R
C15 C 0.3661(14) 0.9909(14) 0.2928(8) 0.088(10) Uani 1 d D
H15 H 0.3301 0.9648 0.3018 0.097(11) Uiso 1 calc R
C16 C 0.3755(9) 0.2414(13) 0.2898(8) 0.046(6) Uani 1 d D
H16 H 0.3330 0.2260 0.2840 0.097(11) Uiso 1 calc R
C17 C 0.4641(8) 0.3064(9) 0.3047(10) 0.071(8) Uani 1 d D
H17 H 0.4941 0.3453 0.3111 0.097(11) Uiso 1 calc R
C18 C 0.4760(13) 0.235(2) 0.3001(10) 0.118(14) Uani 1 d D
H18 H 0.5168 0.2141 0.3029 0.097(11) Uiso 1 calc R
C19 C 0.2287(5) 0.4107(13) 0.1918(6) 0.045(3) Uani 1 d D
H19 H 0.1989 0.4181 0.2197 0.097(11) Uiso 1 calc R
C20 C 0.3159(7) 0.394(2) 0.1566(8) 0.142(15) Uani 1 d D
H20 H 0.3591 0.3877 0.1534 0.097(11) Uiso 1 calc R
C21 C 0.2692(9) 0.396(2) 0.1090(9) 0.22(3) Uani 1 d D
H21 H 0.2744 0.3903 0.0666 0.097(11) Uiso 1 calc R
C22 C 0.1516(6) 0.4001(12) 0.0922(8) 0.068(5) Uani 1 d D
C23 C 0.0975(7) 0.4007(15) 0.1214(8) 0.170(17) Uani 1 d D
H23 H 0.0992 0.3979 0.1651 0.097(11) Uiso 1 calc R
C24 C 0.0407(9) 0.4059(15) 0.0828(10) 0.172(15) Uani 1 d D
H24 H 0.0042 0.4063 0.1028 0.097(11) Uiso 1 calc R
C25 C 0.0310(6) 0.4104(16) 0.0185(7) 0.068(4) Uani 1 d D
C26 C 0.0877(8) 0.409(2) -0.0052(8) 0.150(11) Uani 1 d D
H26 H 0.0864 0.4123 -0.0488 0.097(11) Uiso 1 calc R
C27 C 0.1473(8) 0.404(2) 0.0302(8) 0.148(13) Uani 1 d D
H27 H 0.1840 0.4037 0.0103 0.097(11) Uiso 1 calc R
C28 C 0.2306(6) 0.4147(13) 0.3714(7) 0.055(4) Uani 1 d D
H28 H 0.2028 0.4387 0.3402 0.066 Uiso 1 calc R
C29 C 0.3153(10) 0.3631(14) 0.4224(9) 0.121(10) Uani 1 d D
H29 H 0.3568 0.3451 0.4327 0.15(4) Uiso 1 calc R
C30 C 0.2681(10) 0.3587(14) 0.4609(13) 0.138(11) Uani 1 d D
H30 H 0.2706 0.3379 0.5013 0.15(4) Uiso 1 calc R
C31 C 0.1518(6) 0.4182(13) 0.4501(7) 0.072(6) Uani 1 d D
C32 C 0.1472(7) 0.4099(12) 0.5079(6) 0.103(8) Uani 1 d D
H32 H 0.1842 0.4057 0.5364 0.15(4) Uiso 1 calc R
C33 C 0.0869(6) 0.4066(14) 0.5307(7) 0.095(7) Uani 1 d D
H33 H 0.0839 0.4006 0.5734 0.15(4) Uiso 1 calc R
C34 C 0.0325(6) 0.4129(17) 0.4865(8) 0.086(6) Uani 1 d D
C35 C 0.0378(7) 0.422(2) 0.4282(8) 0.171(17) Uani 1 d D
H35 H 0.0010 0.4261 0.3994 0.15(4) Uiso 1 calc R
C36 C 0.0997(8) 0.425(2) 0.4054(9) 0.21(2) Uani 1 d D
H36 H 0.1036 0.4307 0.3628 0.15(4) Uiso 1 calc R
S1 S 0.6639(4) 0.7140(7) 0.2706(4) 0.074(2) Uani 1 d .
O1 O 0.6204(10) 0.6697(15) 0.2963(13) 0.138(10) Uani 1 d .
O2 O 0.6338(10) 0.7907(15) 0.2618(13) 0.136(9) Uani 1 d .
O3 O 0.7258(10) 0.699(2) 0.2911(14) 0.213(17) Uani 1 d .
F1 F 0.6733(14) 0.6133(9) 0.1892(10) 0.223(13) Uani 1 d D
F2 F 0.6914(13) 0.7267(10) 0.1571(9) 0.237(17) Uani 1 d D
F3 F 0.5952(10) 0.6912(19) 0.1644(10) 0.32(2) Uani 1 d D
C37 C 0.6553(12) 0.6862(12) 0.1913(13) 0.096(9) Uani 1 d .
S2 S 0.1629(4) 0.6005(7) 0.2716(5) 0.086(3) Uani 1 d D
O4 O 0.1236(7) 0.6525(12) 0.3007(9) 0.088(6) Uani 1 d .
O5 O 0.1441(12) 0.5231(11) 0.2686(10) 0.118(8) Uani 1 d .
O6 O 0.2273(10) 0.602(2) 0.2901(13) 0.178(13) Uani 1 d .
F4 F 0.1868(12) 0.5896(18) 0.1543(13) 0.201(11) Uiso 1 d D
F5 F 0.0962(15) 0.6223(17) 0.1670(15) 0.228(13) Uiso 1 d D
F6 F 0.186(3) 0.709(3) 0.185(3) 0.48(4) Uiso 1 d D
C38 C 0.1575(16) 0.640(3) 0.1889(18) 0.27(3) Uiso 1 d D
O7 O 0.2334(6) 0.9022(17) 0.3619(6) 0.111(4) Uiso 1 d .
O8 O 0.1013(6) 0.9149(16) 0.3185(6) 0.113(4) Uiso 1 d .
C39 C 0.2011(18) 0.976(2) 0.3516(17) 0.146(14) Uiso 1 d .
C40 C 0.1981(16) 0.8370(19) 0.3333(15) 0.112(10) Uiso 1 d .
C41 C 0.1371(16) 0.841(2) 0.3125(15) 0.139(10) Uiso 1 d .
C42 C 0.1337(11) 0.9772(15) 0.3534(11) 0.092(6) Uiso 1 d .
O9 O 0.4811(12) 0.415(3) 0.1622(12) 0.217(10) Uiso 1 d .
O10 O 0.549(2) 0.371(2) 0.0768(19) 0.285(19) Uiso 1 d .
C43 C 0.524(2) 0.337(3) 0.152(2) 0.185(15) Uiso 1 d .
C44 C 0.481(3) 0.496(5) 0.157(3) 0.30(3) Uiso 1 d .
C45 C 0.508(3) 0.317(3) 0.074(3) 0.23(2) Uiso 1 d .
C46 C 0.423(4) 0.353(5) 0.057(4) 0.40(5) Uiso 1 d .
O11 O 0.2504(10) 0.903(3) 0.1809(10) 0.181(7) Uiso 1 d .
O12 O 0.2228(13) 0.9377(17) 0.0518(13) 0.203(11) Uiso 1 d .
C47 C 0.259(3) 0.814(4) 0.158(3) 0.25(2) Uiso 1 d .
C48 C 0.228(3) 1.010(4) 0.082(3) 0.25(2) Uiso 1 d .
C49 C 0.211(2) 0.845(3) 0.090(2) 0.202(17) Uiso 1 d .
C50 C 0.2636(19) 0.969(3) 0.141(2) 0.171(14) Uiso 1 d .
O13 O 0.4665(8) 0.3975(18) 0.4369(8) 0.139(6) Uiso 1 d .
C51 C 0.497(2) 0.339(3) 0.4630(17) 0.198(16) Uiso 1 d .
O14 O 0.342(2) 0.196(3) 0.125(2) 0.33(2) Uiso 1 d .
O15 O 0.444(2) 0.115(3) 0.062(2) 0.35(2) Uiso 1 d .
C52 C 0.407(2) 0.180(3) 0.1205(19) 0.181(14) Uiso 1 d .
C53 C 0.437(3) 0.207(4) 0.045(3) 0.25(2) Uiso 1 d .
C54 C 0.338(3) 0.100(4) 0.076(3) 0.29(3) Uiso 1 d .
C55 C 0.324(3) 0.206(4) 0.047(3) 0.29(3) Uiso 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'
F F 0.0171 0.0103 '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 0.2220 1.4310 '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
N3 Zn1 N7 106.2(8) . .
N3 Zn1 N5 104.6(8) . .
N7 Zn1 N5 113.5(5) . .
N3 Zn1 N1 111.7(5) . .
N7 Zn1 N1 113.9(7) . .
N5 Zn1 N1 106.6(6) . .
C2 N1 C1 114(2) . .
C2 N1 Zn1 121.9(16) . .
C1 N1 Zn1 123.6(13) . .
C4 N2 C1 127.1(17) . .
C4 N2 C3 128.1(16) . .
C1 N2 C3 104.7(16) . .
C16 N3 C17 100.3(17) . .
C16 N3 Zn1 129.3(15) . .
C17 N3 Zn1 130.3(15) . .
C16 N4 C18 108(2) . .
C16 N4 C13 127(2) . .
C18 N4 C13 125(2) . .
C19 N5 C20 104.5(11) . .
C19 N5 Zn1 132.7(9) . .
C20 N5 Zn1 122.8(9) . .
C19 N6 C21 104.2(12) . .
C19 N6 C22 131.9(11) . .
C21 N6 C22 123.3(14) . .
C28 N7 C29 103.7(13) . .
C28 N7 Zn1 133.6(11) . .
C29 N7 Zn1 122.4(11) . .
C28 N8 C30 108.7(13) . .
C28 N8 C31 124.7(15) . .
C30 N8 C31 125.2(14) . .
N1 C1 N2 110.7(18) . .
N1 C1 H1 124.7 . .
N2 C1 H1 124.6 . .
N1 C2 C3 105(2) . .
N1 C2 H2 127.3 . .
C3 C2 H2 127.3 . .
N2 C3 C2 104.8(16) . .
N2 C3 H3 127.6 . .
C2 C3 H3 127.6 . .
C9 C4 N2 123(2) . .
C9 C4 C5 123(2) . .
N2 C4 C5 114.4(19) . .
C6 C5 C4 118(2) . .
C6 C5 H5 121.1 . .
C4 C5 H5 121.1 . .
C5 C6 C7 124(2) . .
C5 C6 H6 117.9 . .
C7 C6 H6 118.0 . .
C6 C7 C10 124(2) . .
C6 C7 C8 113.1(18) . .
C10 C7 C8 123(2) . .
C9 C8 C7 124.5(18) . .
C9 C8 H8 117.8 . .
C7 C8 H8 117.8 . .
C4 C9 C8 118(2) . .
C4 C9 H9 121.2 . .
C8 C9 H9 121.2 . .
C11 C10 C15 119(2) . .
C11 C10 C7 119(2) . .
C15 C10 C7 122(2) . .
C10 C11 C12 121(3) . 1_565
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 1_565 .
C13 C12 C11 124(3) . 1_545
C13 C12 H12 118.2 . .
C11 C12 H12 118.2 1_545 .
C12 C13 C14 115(2) . 1_545
C12 C13 N4 124(2) . .
C14 C13 N4 121(2) 1_545 .
C13 C14 C15 120(2) 1_565 .
C13 C14 H14 119.8 1_565 .
C15 C14 H14 119.9 . .
C10 C15 C14 122(2) . .
C10 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
N4 C16 N3 112.8(19) . .
N4 C16 H16 123.6 . .
N3 C16 H16 123.6 . .
C18 C17 N3 107.6(18) . .
C18 C17 H17 126.2 . .
N3 C17 H17 126.2 . .
C17 C18 N4 111(2) . .
C17 C18 H18 124.5 . .
N4 C18 H18 124.5 . .
N6 C19 N5 113.8(11) . .
N6 C19 H19 123.1 . .
N5 C19 H19 123.1 . .
C21 C20 N5 108.2(14) . .
C21 C20 H20 125.9 . .
N5 C20 H20 125.9 . .
C20 C21 N6 109.4(17) . .
C20 C21 H21 125.3 . .
N6 C21 H21 125.3 . .
C27 C22 C23 120.1(14) . .
C27 C22 N6 120.9(14) . .
C23 C22 N6 118.3(14) . .
C22 C23 C24 116.2(17) . .
C22 C23 H23 121.9 . .
C24 C23 H23 121.9 . .
C25 C24 C23 128.2(18) . .
C25 C24 H24 115.9 . .
C23 C24 H24 115.9 . .
C24 C25 C26 110.4(13) . .
C24 C25 C25 124.1(17) . 2
C26 C25 C25 125.3(17) . 2
C25 C26 C27 125.4(16) . .
C25 C26 H26 117.3 . .
C27 C26 H26 117.3 . .
C22 C27 C26 119.6(16) . .
C22 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
N8 C28 N7 113.5(14) . .
N8 C28 H28 123.2 . .
N7 C28 H28 123.2 . .
C30 C29 N7 110.5(18) . .
C30 C29 H29 124.8 . .
N7 C29 H29 124.8 . .
C29 C30 N8 104(2) . .
C29 C30 H30 128.2 . .
N8 C30 H30 128.2 . .
C32 C31 C36 122.6(14) . .
C32 C31 N8 119.4(13) . .
C36 C31 N8 114.8(14) . .
C31 C32 C33 121.7(13) . .
C31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C34 C33 C32 117.5(13) . .
C34 C33 H33 121.3 . .
C32 C33 H33 121.3 . .
C35 C34 C33 120.2(13) . .
C35 C34 C34 123.6(18) . 2_556
C33 C34 C34 116.1(17) . 2_556
C34 C35 C36 121.8(15) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C31 C36 C35 116.2(16) . .
C31 C36 H36 121.9 . .
C35 C36 H36 121.9 . .
O3 S1 O1 115.6(18) . .
O3 S1 O2 126(2) . .
O1 S1 O2 105.4(15) . .
O3 S1 C37 103.7(18) . .
O1 S1 C37 103.8(15) . .
O2 S1 C37 98.0(13) . .
F2 C37 F3 108(2) . .
F2 C37 F1 107.8(19) . .
F3 C37 F1 108.0(17) . .
F2 C37 S1 112.9(16) . .
F3 C37 S1 112.1(18) . .
F1 C37 S1 107.7(19) . .
O6 S2 O4 118.5(16) . .
O6 S2 O5 107.0(19) . .
O4 S2 O5 117.2(13) . .
O6 S2 C38 101.7(17) . .
O4 S2 C38 101.6(14) . .
O5 S2 C38 109.3(17) . .
F6 C38 F5 127(5) . .
F6 C38 F4 109(4) . .
F5 C38 F4 98(3) . .
F6 C38 S2 114(4) . .
F5 C38 S2 100(3) . .
F4 C38 S2 107(3) . .
C39 O7 C40 115.3(17) . .
C42 O8 C41 119.0(17) . .
C42 C39 O7 117(3) . .
C41 C40 O7 122(3) . .
C40 C41 O8 119(3) . .
C39 C42 O8 112(2) . .
C44 O9 C43 143(5) . .
C45 O10 C43 62(3) . .
O9 C43 C45 105(3) . .
O9 C43 O10 94(3) . .
C45 C43 O10 42(2) . .
O10 C45 C43 76(4) . .
O10 C45 C46 112(5) . .
C43 C45 C46 101(4) . .
C50 O11 C47 122(3) . .
C48 O12 C49 126(4) . .
O11 C47 C49 83(3) . .
O12 C48 C50 87(4) . .
C47 C49 O12 123(4) . .
O11 C50 C48 136(4) . .
O13 C51 C51 114(3) . 2_656
C52 O14 C55 93(4) . .
C53 O15 C52 63(3) . .
O14 C52 C53 116(4) . .
O14 C52 O15 129(4) . .
C53 C52 O15 51(2) . .
O15 C53 C52 66(3) . .
O14 C55 C54 65(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.93(2) .
Zn1 N7 1.948(11) .
Zn1 N5 2.005(10) .
Zn1 N1 2.063(12) .
N1 C2 1.26(3) .
N1 C1 1.32(2) .
N2 C4 1.35(2) .
N2 C1 1.40(3) .
N2 C3 1.42(2) .
N3 C16 1.36(3) .
N3 C17 1.47(2) .
N4 C16 1.29(2) .
N4 C18 1.31(3) .
N4 C13 1.51(2) .
N5 C19 1.314(14) .
N5 C20 1.336(19) .
N6 C19 1.292(15) .
N6 C21 1.34(2) .
N6 C22 1.459(16) .
N7 C28 1.354(16) .
N7 C29 1.40(2) .
N8 C28 1.279(19) .
N8 C30 1.43(3) .
N8 C31 1.553(19) .
C1 H1 0.9300 .
C2 C3 1.54(3) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.33(3) .
C4 C5 1.46(3) .
C5 C6 1.42(3) .
C5 H5 0.9300 .
C6 C7 1.42(3) .
C6 H6 0.9300 .
C7 C10 1.466(16) .
C7 C8 1.46(3) .
C8 C9 1.46(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.29(3) .
C10 C15 1.30(3) .
C11 C12 1.38(3) 1_565
C11 H11 0.9300 .
C12 C13 1.29(3) .
C12 C11 1.38(3) 1_545
C12 H12 0.9300 .
C13 C14 1.37(3) 1_545
C14 C13 1.37(3) 1_565
C14 C15 1.38(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.28(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.32(2) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.32(2) .
C22 C23 1.37(2) .
C23 C24 1.37(2) .
C23 H23 0.9300 .
C24 C25 1.36(2) .
C24 H24 0.9300 .
C25 C26 1.36(2) .
C25 C25 1.44(2) 2
C26 C27 1.38(2) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.37(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.258(18) .
C31 C36 1.36(2) .
C32 C33 1.421(19) .
C32 H32 0.9300 .
C33 C34 1.39(2) .
C33 H33 0.9300 .
C34 C35 1.27(2) .
C34 C34 1.56(2) 2_556
C35 C36 1.45(2) .
C35 H35 0.9300 .
C36 H36 0.9300 .
S1 O3 1.349(19) .
S1 O1 1.371(18) .
S1 O2 1.49(2) .
S1 C37 1.75(3) .
F1 C37 1.34(2) .
F2 C37 1.33(2) .
F3 C37 1.33(3) .
S2 O6 1.37(2) .
S2 O4 1.429(18) .
S2 O5 1.41(2) .
S2 C38 1.89(4) .
F4 C38 1.358(10) .
F5 C38 1.357(10) .
F6 C38 1.356(10) .
O7 C39 1.46(4) .
O7 C40 1.46(4) .
O8 C42 1.44(3) .
O8 C41 1.52(4) .
C39 C42 1.43(4) .
C40 C41 1.31(4) .
O9 C44 1.42(7) .
O9 C43 1.67(5) .
O10 C45 1.28(6) .
O10 C43 1.85(5) .
C43 C45 1.68(6) .
C45 C46 1.89(9) .
O11 C50 1.47(5) .
O11 C47 1.65(7) .
O12 C48 1.43(6) .
O12 C49 1.85(5) .
C47 C49 1.75(7) .
C48 C50 1.56(6) .
O13 C51 1.30(4) .
C51 C51 1.57(7) 2_656
O14 C52 1.42(5) .
O14 C55 1.68(6) .
O15 C53 1.64(6) .
O15 C52 1.92(6) .
C52 C53 1.87(6) .
C54 C55 1.98(8) .
