#------------------------------------------------------------------------------
#$Date: 2017-08-24 05:27:04 +0300 (Thu, 24 Aug 2017) $
#$Revision: 199912 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/05/7120592.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_7120592
loop_
_publ_author_name
'Nikolayenko, Varvara I.'
'Herbert, Simon'
'Barbour, Len'
_publ_section_title
;
 Reversible structural switching of a metal-organic framework by
 photoirradiation
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06074B
_journal_year                    2017
_chemical_formula_moiety         'C41 H28 F6 N2 O4 S2 Zn'
_chemical_formula_sum            'C41 H28 F6 N2 O4 S2 Zn'
_chemical_formula_weight         856.14
_chemical_name_common            DMOF1_apohost'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5929(10)
_cell_length_b                   23.821(3)
_cell_length_c                   28.799(4)
_cell_measurement_reflns_used    3389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.697
_cell_measurement_theta_min      2.661
_cell_volume                     5208.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.1668
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24528
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.710
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 1443 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0593
_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)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5061
_reflns_number_total             9157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06074b5.cif
_cod_data_source_block           DMOF1_apohost
_cod_original_cell_volume        5209.0(12)
_cod_database_code               7120592
_shelx_shelxl_version_number     2016/6
_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   0.915
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08392(11) 0.96449(4) 0.23678(3) 0.0353(3) Uani 1 1 d . . . . .
S2 S 0.6018(3) 0.99956(9) -0.13080(8) 0.0449(6) Uani 1 1 d . . . . .
S1 S 0.6455(2) 0.88301(9) 0.04078(8) 0.0373(6) Uani 1 1 d . . . . .
F2 F 0.4231(6) 0.72272(16) -0.06226(14) 0.0424(11) Uani 1 1 d . . . . .
F6 F 0.5234(5) 0.77341(18) -0.16747(15) 0.0456(13) Uani 1 1 d . . . . .
O2 O -0.0648(6) 0.9083(2) 0.26261(19) 0.0435(13) Uani 1 1 d . . . . .
F3 F 0.0900(6) 0.77768(19) -0.13029(16) 0.0572(13) Uani 1 1 d . . . . .
F5 F 0.3020(5) 0.82681(19) -0.18650(16) 0.0494(13) Uani 1 1 d . . . . .
F1 F 0.1707(5) 0.76033(16) -0.04558(15) 0.0378(12) Uani 1 1 d . . . . .
C29 C 0.8986(9) 0.9723(3) -0.1824(2) 0.0278(18) Uani 1 1 d . . . . .
O4 O -0.9666(5) 0.5357(2) 0.27110(17) 0.0370(13) Uani 1 1 d . . . . .
O3 O -0.7891(6) 0.4913(2) 0.3210(2) 0.0466(16) Uani 1 1 d . . . . .
C17 C 0.3474(9) 0.8957(3) 0.0944(3) 0.0271(19) Uani 1 1 d . . . . .
O1 O 0.1672(6) 0.8513(2) 0.2671(2) 0.0540(17) Uani 1 1 d . . . . .
F4 F 0.2715(6) 0.7074(2) -0.14142(17) 0.0634(15) Uani 1 1 d . . . . .
C3 C -0.3004(8) 0.8206(3) 0.2708(3) 0.036(2) Uani 1 1 d . . . . .
H3 H -0.344526 0.856630 0.262814 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4545(8) 0.8435(3) -0.0247(3) 0.0260(19) Uani 1 1 d . . . . .
N1 N 0.1986(7) 0.9359(2) 0.1778(2) 0.0280(16) Uani 1 1 d . . . . .
C1 C 0.0076(10) 0.8590(3) 0.2687(3) 0.041(2) Uani 1 1 d . . . . .
C9 C -0.7162(9) 0.5844(3) 0.2991(3) 0.032(2) Uani 1 1 d . . . . .
C31 C 1.1801(9) 0.9545(3) -0.2168(2) 0.0277(19) Uani 1 1 d . . . . .
H31 H 1.267731 0.928318 -0.225973 0.033 Uiso 1 1 calc R U . . .
C10 C -0.8294(9) 0.5326(4) 0.2981(3) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.5209(8) 0.8952(3) -0.1250(3) 0.0274(19) Uani 1 1 d . . . . .
C22 C 0.3119(9) 0.7653(3) -0.0739(3) 0.034(2) Uani 1 1 d . . . . .
N2 N 1.2069(7) 1.0098(3) -0.2256(2) 0.0315(17) Uani 1 1 d . . . . .
C41 C 0.3706(10) 0.9426(3) 0.1681(3) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.442459 0.961638 0.190030 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4472(9) 0.9234(3) 0.1280(3) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.569638 0.929017 0.123095 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2571(10) 0.7594(4) -0.1250(3) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.6756(9) 0.8985(3) -0.1533(3) 0.0282(19) Uani 1 1 d . . . . .
H27 H 0.730857 0.866674 -0.166759 0.034 Uiso 1 1 calc R U . . .
C6 C -0.4835(9) 0.6765(3) 0.2933(3) 0.035(2) Uani 1 1 d . . . . .
C18 C 0.4216(9) 0.8770(3) 0.0504(3) 0.0258(17) Uani 1 1 d . . . . .
C30 C 1.0307(9) 0.9348(3) -0.1950(3) 0.031(2) Uani 1 1 d . . . . .
H30 H 1.018029 0.895886 -0.188612 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1750(9) 0.7160(4) 0.2942(3) 0.046(2) Uani 1 1 d . . . . .
H13 H -0.131183 0.680150 0.302983 0.055 Uiso 1 1 calc R U . . .
C2 C -0.1204(9) 0.8131(3) 0.2764(3) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.3835(9) 0.8024(3) -0.1498(3) 0.037(2) Uani 1 1 d . . . . .
C14 C -0.0602(10) 0.7591(3) 0.2877(3) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.062648 0.752546 0.290911 0.049 Uiso 1 1 calc R U . . .
C5 C -0.3601(9) 0.7234(3) 0.2881(3) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.0991(11) 0.9087(3) 0.1457(3) 0.044(2) Uani 1 1 d . . . . .
H15 H -0.022476 0.902889 0.151893 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4361(9) 0.8431(3) -0.1119(3) 0.0283(18) Uani 1 1 d . . . . .
C7 C -0.6425(8) 0.6754(3) 0.2683(3) 0.035(2) Uani 1 1 d . . . . .
H7 H -0.671910 0.706387 0.249034 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1682(8) 0.8891(3) 0.1044(3) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.093487 0.870942 0.082647 0.044 Uiso 1 1 calc R U . . .
C32 C 1.0807(10) 1.0455(3) -0.2131(3) 0.046(2) Uani 1 1 d . . . . .
H32 H 1.098286 1.084377 -0.218620 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3404(9) 0.8550(3) 0.0129(3) 0.0287(19) Uani 1 1 d . . . . .
H19 H 0.217341 0.848002 0.011785 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6300(9) 0.8555(3) -0.0142(3) 0.035(2) Uani 1 1 d . . . . .
C38 C 0.7930(8) 0.8439(4) -0.0418(3) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.758930 0.828550 -0.072456 0.065 Uiso 1 1 calc R U . . .
H38B H 0.863788 0.815023 -0.025591 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4045(9) 0.8210(3) -0.0703(3) 0.0279(18) Uani 1 1 d . . . . .
C12 C -0.4509(10) 0.6309(3) 0.3225(3) 0.040(2) Uani 1 1 d . . . . .
H12 H -0.348534 0.631456 0.341490 0.047 Uiso 1 1 calc R U . . .
C4 C -0.4153(10) 0.7771(3) 0.2765(3) 0.039(2) Uani 1 1 d . . . . .
H4 H -0.537644 0.783784 0.272423 0.047 Uiso 1 1 calc R U . . .
C8 C -0.7565(8) 0.6307(3) 0.2711(3) 0.0287(19) Uani 1 1 d . . . . .
H8 H -0.863250 0.631151 0.253832 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4666(8) 0.9473(3) -0.1097(3) 0.0346(18) Uani 1 1 d D . . . .
C39 C 0.9047(11) 0.8954(4) -0.0490(3) 0.063(3) Uani 1 1 d . . . . .
H39A H 0.835226 0.924310 -0.064885 0.095 Uiso 1 1 calc R U . . .
H39B H 1.007487 0.885777 -0.067939 0.095 Uiso 1 1 calc R U . . .
H39C H 0.943917 0.909776 -0.018818 0.095 Uiso 1 1 calc R U . . .
C11 C -0.5608(10) 0.5854(3) 0.3248(3) 0.042(2) Uani 1 1 d . . . . .
H11 H -0.531069 0.554481 0.344080 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7359(9) 0.9521(3) -0.1589(3) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.9222(10) 1.0282(3) -0.1921(3) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.833250 1.054837 -0.184763 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3004(10) 0.9660(8) -0.0865(4) 0.0346(18) Uani 0.467(9) 1 d D . P A 1
H35A H 0.226727 0.932855 -0.079305 0.042 Uiso 0.467(9) 1 calc R U P A 1
H35B H 0.233118 0.990504 -0.107901 0.042 Uiso 0.467(9) 1 calc R U P A 1
C36 C 0.340(2) 0.9983(7) -0.0414(4) 0.057(4) Uani 0.467(9) 1 d D . P A 1
H36A H 0.439438 0.980575 -0.025336 0.086 Uiso 0.467(9) 1 calc R U P A 1
H36B H 0.236143 0.997591 -0.021215 0.086 Uiso 0.467(9) 1 calc R U P A 1
H36C H 0.370054 1.037292 -0.048837 0.086 Uiso 0.467(9) 1 calc R U P A 1
C36A C 0.2325(16) 1.0150(5) -0.0847(5) 0.057(4) Uani 0.533(9) 1 d D . P A 2
H36D H 0.319622 1.045216 -0.087021 0.086 Uiso 0.533(9) 1 calc R U P A 2
H36E H 0.148661 1.023705 -0.059825 0.086 Uiso 0.533(9) 1 calc R U P A 2
H36F H 0.169201 1.011536 -0.114205 0.086 Uiso 0.533(9) 1 calc R U P A 2
C35A C 0.3266(18) 0.9593(5) -0.0737(5) 0.0346(18) Uani 0.533(9) 1 d D . P A 2
H35C H 0.381579 0.961566 -0.042570 0.042 Uiso 0.533(9) 1 calc R U P A 2
H35D H 0.239713 0.928333 -0.073292 0.042 Uiso 0.533(9) 1 calc R U P A 2
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 0.2839 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
O2 Zn1 O4 113.0(2) . 4_455
O2 Zn1 N2 118.1(2) . 2_675
O4 Zn1 N2 99.2(2) 4_455 2_675
O2 Zn1 N1 110.2(2) . .
O4 Zn1 N1 113.3(2) 4_455 .
N2 Zn1 N1 102.4(2) 2_675 .
C28 S2 C34 92.5(3) . .
C37 S1 C18 92.7(4) . .
C1 O2 Zn1 115.8(5) . .
C33 C29 C30 118.4(7) . .
C33 C29 C28 120.9(7) . .
C30 C29 C28 120.7(6) . .
C10 O4 Zn1 113.0(5) . 4_445
C40 C17 C16 116.0(7) . .
C40 C17 C18 122.6(7) . .
C16 C17 C18 121.4(7) . .
C4 C3 C2 121.2(7) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C37 C20 C19 112.2(7) . .
C37 C20 C21 121.1(7) . .
C19 C20 C21 126.7(6) . .
C41 N1 C15 117.1(7) . .
C41 N1 Zn1 123.4(5) . .
C15 N1 Zn1 119.5(5) . .
O1 C1 O2 122.9(8) . .
O1 C1 C2 123.0(8) . .
O2 C1 C2 114.0(7) . .
C11 C9 C8 118.5(7) . .
C11 C9 C10 120.6(7) . .
C8 C9 C10 120.6(7) . .
N2 C31 C30 122.6(7) . .
N2 C31 H31 118.7 . .
C30 C31 H31 118.7 . .
O3 C10 O4 124.6(8) . .
O3 C10 C9 120.4(7) . .
O4 C10 C9 115.0(7) . .
C34 C26 C27 112.1(7) . .
C34 C26 C25 123.7(7) . .
C27 C26 C25 124.1(7) . .
F1 C22 F2 106.0(6) . .
F1 C22 C21 113.9(6) . .
F2 C22 C21 110.5(6) . .
F1 C22 C23 110.8(6) . .
F2 C22 C23 109.6(6) . .
C21 C22 C23 106.0(6) . .
C32 N2 C31 117.5(6) . .
C32 N2 Zn1 121.2(5) . 2_674
C31 N2 Zn1 120.9(5) . 2_674
N1 C41 C40 123.1(8) . .
N1 C41 H41 118.4 . .
C40 C41 H41 118.4 . .
C41 C40 C17 120.8(7) . .
C41 C40 H40 119.6 . .
C17 C40 H40 119.6 . .
F4 C23 F3 109.7(7) . .
F4 C23 C22 113.8(7) . .
F3 C23 C22 109.4(7) . .
F4 C23 C24 113.3(7) . .
F3 C23 C24 108.2(7) . .
C22 C23 C24 102.1(6) . .
C28 C27 C26 113.2(7) . .
C28 C27 H27 123.4 . .
C26 C27 H27 123.4 . .
C12 C6 C7 116.6(7) . .
C12 C6 C5 122.8(7) . .
C7 C6 C5 120.7(7) . .
C19 C18 C17 129.7(6) . .
C19 C18 S1 110.7(5) . .
C17 C18 S1 119.6(5) . .
C31 C30 C29 119.6(7) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C14 C13 C5 121.3(8) . .
C14 C13 H13 119.3 . .
C5 C13 H13 119.3 . .
C3 C2 C14 117.7(7) . .
C3 C2 C1 122.4(7) . .
C14 C2 C1 119.9(7) . .
F5 C24 F6 106.4(6) . .
F5 C24 C25 114.1(7) . .
F6 C24 C25 112.8(6) . .
F5 C24 C23 110.7(6) . .
F6 C24 C23 108.3(6) . .
C25 C24 C23 104.5(6) . .
C13 C14 C2 121.0(7) . .
C13 C14 H14 119.5 . .
C2 C14 H14 119.5 . .
C4 C5 C13 116.3(7) . .
C4 C5 C6 122.3(7) . .
C13 C5 C6 121.4(7) . .
N1 C15 C16 122.4(7) . .
N1 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
C21 C25 C26 130.9(7) . .
C21 C25 C24 110.5(7) . .
C26 C25 C24 118.5(6) . .
C8 C7 C6 121.7(7) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C15 C16 C17 120.6(7) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
N2 C32 C33 123.1(7) . .
N2 C32 H32 118.5 . .
C33 C32 H32 118.5 . .
C18 C19 C20 114.1(6) . .
C18 C19 H19 122.9 . .
C20 C19 H19 122.9 . .
C20 C37 C38 129.4(7) . .
C20 C37 S1 110.2(5) . .
C38 C37 S1 120.2(5) . .
C37 C38 C39 112.8(7) . .
C37 C38 H38A 109.0 . .
C39 C38 H38A 109.0 . .
C37 C38 H38B 109.0 . .
C39 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C25 C21 C20 127.9(7) . .
C25 C21 C22 111.7(7) . .
C20 C21 C22 120.3(6) . .
C11 C12 C6 122.4(7) . .
C11 C12 H12 118.8 . .
C6 C12 H12 118.8 . .
C3 C4 C5 122.4(7) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C7 C8 C9 120.4(7) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C26 C34 C35 131.5(9) . .
C26 C34 C35A 126.8(8) . .
C26 C34 S2 111.1(5) . .
C35 C34 S2 116.4(9) . .
C35A C34 S2 121.6(6) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C12 C11 C9 120.3(7) . .
C12 C11 H11 119.8 . .
C9 C11 H11 119.8 . .
C27 C28 C29 129.3(7) . .
C27 C28 S2 111.1(5) . .
C29 C28 S2 119.5(6) . .
C29 C33 C32 118.8(7) . .
C29 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C34 C35 C36 111.1(3) . .
C34 C35 H35A 109.4 . .
C36 C35 H35A 109.4 . .
C34 C35 H35B 109.4 . .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35A C36A H36D 109.5 . .
C35A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C35A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C34 C35A C36A 110.3(8) . .
C34 C35A H35C 109.6 . .
C36A C35A H35C 109.6 . .
C34 C35A H35D 109.6 . .
C36A C35A H35D 109.6 . .
H35C C35A H35D 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.903(5) .
Zn1 O4 1.930(5) 4_455
Zn1 N2 2.019(6) 2_675
Zn1 N1 2.027(6) .
S2 C28 1.723(7) .
S2 C34 1.723(7) .
S1 C37 1.717(8) .
S1 C18 1.729(7) .
F2 C22 1.362(8) .
F6 C24 1.365(8) .
O2 C1 1.308(8) .
F3 C23 1.350(8) .
F5 C24 1.355(8) .
F1 C22 1.353(7) .
C29 C33 1.374(9) .
C29 C30 1.390(9) .
C29 C28 1.489(9) .
O4 C10 1.302(8) .
O3 C10 1.223(9) .
C17 C40 1.395(9) .
C17 C16 1.400(9) .
C17 C18 1.457(9) .
O1 C1 1.227(7) .
F4 C23 1.331(9) .
C3 C4 1.365(9) .
C3 C2 1.388(9) .
C3 H3 0.9500 .
C20 C37 1.396(9) .
C20 C19 1.413(9) .
C20 C21 1.467(10) .
N1 C41 1.346(9) .
N1 C15 1.358(8) .
C1 C2 1.479(10) .
C9 C11 1.394(9) .
C9 C8 1.400(9) .
C9 C10 1.503(11) .
C31 N2 1.357(8) .
C31 C30 1.378(8) .
C31 H31 0.9500 .
C26 C34 1.380(9) .
C26 C27 1.432(8) .
C26 C25 1.448(10) .
C22 C21 1.505(9) .
C22 C23 1.536(11) .
N2 C32 1.330(9) .
C41 C40 1.370(10) .
C41 H41 0.9500 .
C40 H40 0.9500 .
C23 C24 1.575(10) .
C27 C28 1.366(9) .
C27 H27 0.9500 .
C6 C12 1.395(10) .
C6 C7 1.406(9) .
C6 C5 1.467(10) .
C18 C19 1.350(9) .
C30 H30 0.9500 .
C13 C14 1.360(10) .
C13 C5 1.427(9) .
C13 H13 0.9500 .
C2 C14 1.404(10) .
C24 C25 1.514(10) .
C14 H14 0.9500 .
C5 C4 1.385(9) .
C15 C16 1.380(9) .
C15 H15 0.9500 .
C25 C21 1.330(9) .
C7 C8 1.376(8) .
C7 H7 0.9500 .
C16 H16 0.9500 .
C32 C33 1.407(10) .
C32 H32 0.9500 .
C19 H19 0.9500 .
C37 C38 1.498(9) .
C38 C39 1.506(10) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C12 C11 1.369(10) .
C12 H12 0.9500 .
C4 H4 0.9500 .
C8 H8 0.9500 .
C34 C35 1.497(3) .
C34 C35A 1.513(15) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C11 H11 0.9500 .
C33 H33 0.9500 .
C35 C36 1.540(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36A C35A 1.540(3) .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
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
C31 H31 O4 0.95 2.55 3.115(8) 118.5 3_765
C32 H32 O1 0.95 2.38 3.168(9) 139.5 2_674
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
Zn1 O2 C1 O1 14.1(13) . .
Zn1 O2 C1 C2 -164.1(6) . .
Zn1 O4 C10 O3 -8.6(10) 4_445 .
Zn1 O4 C10 C9 170.2(5) 4_445 .
C11 C9 C10 O3 2.1(12) . .
C8 C9 C10 O3 176.6(7) . .
C11 C9 C10 O4 -176.8(6) . .
C8 C9 C10 O4 -2.4(11) . .
C30 C31 N2 C32 -1.2(10) . .
C30 C31 N2 Zn1 -173.8(5) . 2_674
C15 N1 C41 C40 -0.1(12) . .
Zn1 N1 C41 C40 -179.7(6) . .
N1 C41 C40 C17 0.6(13) . .
C16 C17 C40 C41 -0.2(11) . .
C18 C17 C40 C41 177.0(7) . .
F1 C22 C23 F4 -93.6(7) . .
F2 C22 C23 F4 23.1(9) . .
C21 C22 C23 F4 142.3(6) . .
F1 C22 C23 F3 29.5(9) . .
F2 C22 C23 F3 146.2(6) . .
C21 C22 C23 F3 -94.5(7) . .
F1 C22 C23 C24 144.0(6) . .
F2 C22 C23 C24 -99.3(7) . .
C21 C22 C23 C24 20.0(7) . .
C34 C26 C27 C28 0.1(9) . .
C25 C26 C27 C28 -176.8(7) . .
C40 C17 C18 C19 -172.6(7) . .
C16 C17 C18 C19 4.5(12) . .
C40 C17 C18 S1 6.1(10) . .
C16 C17 C18 S1 -176.9(6) . .
C37 S1 C18 C19 -0.3(6) . .
C37 S1 C18 C17 -179.2(6) . .
N2 C31 C30 C29 1.8(11) . .
C33 C29 C30 C31 -0.3(11) . .
C28 C29 C30 C31 -180.0(6) . .
C4 C3 C2 C14 0.6(12) . .
C4 C3 C2 C1 177.8(8) . .
O1 C1 C2 C3 -169.4(9) . .
O2 C1 C2 C3 8.8(12) . .
O1 C1 C2 C14 7.8(14) . .
O2 C1 C2 C14 -174.0(7) . .
F4 C23 C24 F5 91.4(8) . .
F3 C23 C24 F5 -30.5(9) . .
C22 C23 C24 F5 -145.9(6) . .
F4 C23 C24 F6 -24.9(9) . .
F3 C23 C24 F6 -146.8(6) . .
C22 C23 C24 F6 97.8(7) . .
F4 C23 C24 C25 -145.3(7) . .
F3 C23 C24 C25 92.8(7) . .
C22 C23 C24 C25 -22.6(7) . .
C5 C13 C14 C2 2.3(13) . .
C3 C2 C14 C13 -1.7(12) . .
C1 C2 C14 C13 -179.0(8) . .
C14 C13 C5 C4 -1.7(12) . .
C14 C13 C5 C6 177.6(8) . .
C12 C6 C5 C4 -151.9(8) . .
C7 C6 C5 C4 28.5(11) . .
C12 C6 C5 C13 28.8(12) . .
C7 C6 C5 C13 -150.7(8) . .
C41 N1 C15 C16 -0.8(12) . .
Zn1 N1 C15 C16 178.7(6) . .
C34 C26 C25 C21 -56.4(12) . .
C27 C26 C25 C21 120.2(9) . .
C34 C26 C25 C24 129.2(8) . .
C27 C26 C25 C24 -54.2(10) . .
F5 C24 C25 C21 139.1(7) . .
F6 C24 C25 C21 -99.3(8) . .
C23 C24 C25 C21 18.1(8) . .
F5 C24 C25 C26 -45.4(9) . .
F6 C24 C25 C26 76.1(8) . .
C23 C24 C25 C26 -166.5(6) . .
C12 C6 C7 C8 -2.6(11) . .
C5 C6 C7 C8 177.0(7) . .
N1 C15 C16 C17 1.3(13) . .
C40 C17 C16 C15 -0.7(12) . .
C18 C17 C16 C15 -178.0(7) . .
C31 N2 C32 C33 -0.9(11) . .
Zn1 N2 C32 C33 171.6(6) 2_674 .
C17 C18 C19 C20 177.7(7) . .
S1 C18 C19 C20 -1.0(8) . .
C37 C20 C19 C18 2.2(9) . .
C21 C20 C19 C18 -178.3(7) . .
C19 C20 C37 C38 172.9(7) . .
C21 C20 C37 C38 -6.6(12) . .
C19 C20 C37 S1 -2.3(8) . .
C21 C20 C37 S1 178.2(5) . .
C18 S1 C37 C20 1.5(6) . .
C18 S1 C37 C38 -174.3(6) . .
C20 C37 C38 C39 126.9(9) . .
S1 C37 C38 C39 -58.3(9) . .
C26 C25 C21 C20 -2.4(14) . .
C24 C25 C21 C20 172.3(7) . .
C26 C25 C21 C22 -180.0(7) . .
C24 C25 C21 C22 -5.2(9) . .
C37 C20 C21 C25 -56.3(12) . .
C19 C20 C21 C25 124.2(9) . .
C37 C20 C21 C22 121.0(8) . .
C19 C20 C21 C22 -58.4(10) . .
F1 C22 C21 C25 -132.3(7) . .
F2 C22 C21 C25 108.5(7) . .
C23 C22 C21 C25 -10.2(9) . .
F1 C22 C21 C20 50.0(9) . .
F2 C22 C21 C20 -69.3(9) . .
C23 C22 C21 C20 172.0(6) . .
C7 C6 C12 C11 4.2(11) . .
C5 C6 C12 C11 -175.4(7) . .
C2 C3 C4 C5 0.0(13) . .
C13 C5 C4 C3 0.5(12) . .
C6 C5 C4 C3 -178.7(8) . .
C6 C7 C8 C9 -0.2(12) . .
C11 C9 C8 C7 1.6(11) . .
C10 C9 C8 C7 -173.0(7) . .
C27 C26 C34 C35 168.7(9) . .
C25 C26 C34 C35 -14.4(13) . .
C27 C26 C34 C35A -170.0(8) . .
C25 C26 C34 C35A 7.0(13) . .
C27 C26 C34 S2 1.1(8) . .
C25 C26 C34 S2 178.1(6) . .
C28 S2 C34 C26 -1.6(6) . .
C28 S2 C34 C35 -171.2(6) . .
C28 S2 C34 C35A 170.1(8) . .
C6 C12 C11 C9 -2.9(12) . .
C8 C9 C11 C12 0.0(11) . .
C10 C9 C11 C12 174.5(7) . .
C26 C27 C28 C29 174.8(7) . .
C26 C27 C28 S2 -1.3(8) . .
C33 C29 C28 C27 168.1(8) . .
C30 C29 C28 C27 -12.2(12) . .
C33 C29 C28 S2 -16.1(10) . .
C30 C29 C28 S2 163.6(6) . .
C34 S2 C28 C27 1.7(6) . .
C34 S2 C28 C29 -174.9(6) . .
C30 C29 C33 C32 -1.7(11) . .
C28 C29 C33 C32 178.0(7) . .
N2 C32 C33 C29 2.4(12) . .
C26 C34 C35 C36 127.0(13) . .
S2 C34 C35 C36 -66.0(15) . .
C26 C34 C35A C36A -148.4(11) . .
S2 C34 C35A C36A 41.3(15) . .
