#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:57:06 +0300 (Fri, 05 May 2023) $
#$Revision: 283009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/13/7131368.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_7131368
loop_
_publ_author_name
'Ekka, Akansha'
'Kurakula, Uma'
'Choudhury, Aditya'
'Mishra, Anshumika'
'Faye, Anshul'
'Halcovitch, Nathan R.'
'Medishetty, Raghavender'
_publ_section_title
;
 Light-driven flagella-like motion of coordination compound single
 crystals.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4384
_journal_page_last               4387
_journal_paper_doi               10.1039/d3cc00333g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         '2(C36 H24 F4 N2 O4 S2 Zn), H2 O'
_chemical_formula_sum            'C72 H50 F8 N4 O9 S4 Zn2'
_chemical_formula_weight         1526.14
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                115.948(2)
_cell_angle_beta                 98.9000(10)
_cell_angle_gamma                94.7350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.57920(10)
_cell_length_b                   21.8875(3)
_cell_length_c                   22.9265(3)
_cell_measurement_reflns_used    34914
_cell_measurement_temperature    99.94(13)
_cell_measurement_theta_max      76.0530
_cell_measurement_theta_min      3.7960
_cell_volume                     3330.02(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.2282
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00 150.00   95
  2  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00-120.00   95
  3  ω      6.00  82.00   1.00    5.00    --   42.03 -99.00 120.00   76
  4  ω     -9.00  78.00   1.00    5.00    --   42.03 -90.00  41.00   87
  5  ω     10.00  42.00   1.00    5.00    --   42.03  79.00  20.06   32
  6  ω     27.00  97.00   1.00    5.00    --   42.03-125.00 -90.00   70
  7  ω     11.00  42.00   1.00    5.00    --   42.03  77.00  -8.89   31
  8  ω     36.00 109.00   1.00   20.00    --  111.00-111.00 -60.00   73
  9  ω     87.00 178.00   1.00   20.00    --  111.00  45.00 120.00   91
 10  ω     40.00 135.00   1.00   20.00    --  111.00 -45.00 -90.00   95
 11  ω    104.00 178.00   1.00   20.00    --  111.00 111.00-180.00   74
 12  ω    104.00 178.00   1.00   20.00    --  111.00 111.00 -30.00   74
 13  ω     36.00 109.00   1.00   20.00    --  111.00-111.00 120.00   73
 14  ω    103.00 178.00   1.00   20.00    --  111.00  77.00  30.00   75
 15  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00-120.00  105
 16  ω     36.00 135.00   1.00   20.00    --  111.00 -30.00  30.00   99
 17  ω     36.00 109.00   1.00   20.00    --  111.00-111.00  60.00   73
 18  ω     30.00 107.00   1.00   20.00    --  111.00 -94.00-120.00   77
 19  ω     36.00 109.00   1.00   20.00    --  111.00-111.00  30.00   73
 20  ω     30.00 107.00   1.00   20.00    --  111.00 -94.00 -60.00   77
 21  ω     36.00 109.00   1.00   20.00    --  111.00-111.00-180.00   73
 22  ω     87.00 178.00   1.00   20.00    --  111.00  30.00 150.00   91
 23  ω     87.00 178.00   1.00   20.00    --  111.00  30.00 -30.00   91
 24  ω     83.00 178.00   1.00   20.00    --  111.00  61.00-180.00   95
 25  ω     36.00 109.00   1.00   20.00    --  111.00-111.00   0.00   73
 26  ω     41.00 139.00   1.00   20.00    --  111.00 -61.00  60.00   98
 27  ω     61.00 146.00   1.00   20.00    --  111.00 178.00-180.00   85
 28  ω    103.00 178.00   1.00   20.00    --  111.00  77.00   0.00   75
 29  ω     36.00 109.00   1.00   20.00    --  111.00-111.00-150.00   73
 30  ω     36.00 109.00   1.00   20.00    --  111.00-111.00-120.00   73
 31  ω     36.00 109.00   1.00   20.00    --  111.00-111.00 150.00   73
 32  ω     87.00 178.00   1.00   20.00    --  111.00  30.00  90.00   91
 33  ω    -64.00  31.00   1.00    5.00    --  -42.03  37.00 -30.00   95
 34  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00 -30.00   95
 35  ω   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00  30.00   95
 36  ω     10.00  42.00   1.00    5.00    --   42.03  79.00 165.75   32
 37  ω     10.00  42.00   1.00    5.00    --   42.03  80.00 -78.90   32
 38  ω      9.00  42.00   1.00    5.00    --   42.03  82.00-151.01   33
 39  ω     10.00  42.00   1.00    5.00    --   42.03  80.00 102.04   32
 40  ω     83.00 178.00   1.00   20.00    --  111.00  61.00 -90.00   95
 41  ω     83.00 178.00   1.00   20.00    --  111.00  61.00   0.00   95
 42  ω     83.00 178.00   1.00   20.00    --  111.00  61.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.059
_diffrn_reflns_theta_min         3.819
_exptl_absorpt_coefficient_mu    2.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13852
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0616
_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)+(0.1029P)²+4.5206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12080
_reflns_number_total             13852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00333g9.cif
_cod_data_source_block           rm102_auto
_cod_depositor_comments
'Adding full bibliography for 7131367--7131368.cif.'
_cod_original_cell_volume        3330.02(9)
_cod_database_code               7131368
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8A-C11A \\sim C8B-C11B
 with sigma of 0.04
 S28A-C11A \\sim S2B-C11B
 with sigma of 0.02
 S28A-C8A \\sim S2B-C8B
 with sigma of 0.02
 C9A-C7A \\sim C9B-C7A
 with sigma of 0.04
 C9A-C11A \\sim C9B-C11B
 with sigma of 0.04
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C7A-C8A \\sim C7A-C8B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 C9A-C8A \\sim C10A-C9A \\sim C11A-C10A \\sim C11B-C10B \\sim C10B-C9B \\sim
C9B-C8B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 S28A-C9A \\sim S2B-C9B
 with sigma of 0.04
 S2B-C8B \\sim S2B-C11B \\sim S28A-C8A \\sim S28A-C11A
 with sigma of 0.002
 S28A-C7A \\sim S2B-C7A
 with sigma of 0.04
 S28A-C10A \\sim S2B-C10B
 with sigma of 0.04
3. Rigid bond restraints
 C8, C9, C10, C11, S28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24A, C25A, C26A, C27A, C28A, C29A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim S28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C8A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C10A) = Uanis(C11B)
Uanis(S28A) = Uanis(C9B)
Uanis(C11A) = Uanis(C10B)
5. Rigid body (RIGU) restrains
 S28A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(H7AA)=Sof(S2B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=
 Sof(H11B)=1-FVAR(1)
 Sof(H7A)=Sof(S28A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=FVAR(1)
7.a Free rotating group:
 O5(H5B,H5C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C7A(H7AA),
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A),
 C20A(H20A), C21A(H21A), C22A(H22A), C26A(H26A), C27A(H27A), C28A(H28A),
 C33A(H33A), C34A(H34A), C35A(H35A), C9B(H9B), C10B(H10B), C11B(H11B), C9A(H9A),
  C10A(H10A), C11A(H11A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54797(5) 0.28934(2) 0.46629(2) 0.03043(12) Uani 1 1 d . . . . .
S28 S 0.39342(13) 0.62241(6) 0.88261(5) 0.0590(3) Uani 1 1 d . U . . .
S38 S -0.57110(15) 0.16763(6) 0.16067(6) 0.0590(3) Uani 1 1 d . . . . .
F1 F 0.5908(3) 0.06450(12) 0.35198(10) 0.0475(5) Uani 1 1 d . . . . .
F2 F 0.6810(5) 0.13488(17) 0.58027(13) 0.0842(10) Uani 1 1 d . . . . .
F3 F 0.6403(3) 0.34894(11) 0.28586(10) 0.0443(5) Uani 1 1 d . . . . .
F4 F 1.0765(3) 0.42981(12) 0.48309(11) 0.0456(5) Uani 1 1 d . . . . .
O1 O 0.6525(3) 0.20679(12) 0.45775(13) 0.0416(5) Uani 1 1 d . . . . .
O2 O 0.4285(4) 0.18129(14) 0.49956(17) 0.0569(7) Uani 1 1 d . . . . .
O3 O 0.7260(3) 0.32576(12) 0.43221(12) 0.0345(5) Uani 1 1 d . . . . .
O4 O 0.5897(3) 0.41239(13) 0.43082(13) 0.0406(5) Uani 1 1 d . . . . .
N1 N 0.5042(3) 0.35624(13) 0.55464(12) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.3058(3) 0.25842(13) 0.40103(13) 0.0334(5) Uani 1 1 d . . . . .
C1 C 0.4718(4) 0.41947(16) 0.56586(16) 0.0314(6) Uani 1 1 d . . . . .
H1 H 0.4652 0.4316 0.5306 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4477(4) 0.46733(16) 0.62636(16) 0.0328(6) Uani 1 1 d . . . . .
H2 H 0.4261 0.5116 0.6323 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4550(4) 0.45097(16) 0.67906(15) 0.0308(6) Uani 1 1 d . . . . .
C4 C 0.4872(4) 0.38503(17) 0.66643(16) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.4924 0.3713 0.7006 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5115(4) 0.33984(16) 0.60523(16) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.5344 0.2953 0.5981 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4322(4) 0.50186(17) 0.74408(16) 0.0339(6) Uani 1 1 d . . . . .
H6 H 0.4217 0.5471 0.7502 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4255(4) 0.48843(19) 0.79533(17) 0.0395(7) Uani 1 1 d . . . . .
H7 H 0.4330 0.4426 0.7881 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4076(5) 0.5374(2) 0.86114(17) 0.0458(8) Uani 1 1 d . U . . .
C9 C 0.3981(6) 0.5214(3) 0.9144(2) 0.0632(10) Uani 1 1 d . U . . .
H9 H 0.4015 0.4773 0.9125 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3828(6) 0.5817(3) 0.9709(2) 0.0702(12) Uani 1 1 d . U . . .
H10 H 0.3759 0.5823 1.0121 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3786(5) 0.6377(3) 0.9616(2) 0.0665(11) Uani 1 1 d . U . . .
H11 H 0.3686 0.6815 0.9953 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2876(5) 0.25998(17) 0.34240(17) 0.0391(7) Uani 1 1 d . . . . .
H12 H 0.3918 0.2762 0.3316 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1253(5) 0.23922(19) 0.29738(18) 0.0422(7) Uani 1 1 d . . . . .
H13 H 0.1197 0.2406 0.2563 0.051 Uiso 1 1 calc R U . . .
C14 C -0.0297(5) 0.21636(16) 0.31192(17) 0.0377(7) Uani 1 1 d . . . . .
C15 C -0.0124(5) 0.21576(18) 0.37336(19) 0.0409(7) Uani 1 1 d . . . . .
H15 H -0.1157 0.2012 0.3858 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1555(4) 0.23642(18) 0.41585(18) 0.0382(7) Uani 1 1 d . . . . .
H16 H 0.1654 0.2351 0.4571 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2028(5) 0.19472(19) 0.26385(18) 0.0415(7) Uani 1 1 d . . . . .
H17 H -0.2077 0.2048 0.2274 0.050 Uiso 1 1 calc R U . . .
C18 C -0.3532(5) 0.16209(19) 0.26760(18) 0.0412(7) Uani 1 1 d . . . . .
H18 H -0.3479 0.1518 0.3040 0.049 Uiso 1 1 calc R U . . .
C19 C -0.5259(5) 0.14079(19) 0.22013(19) 0.0429(8) Uani 1 1 d . . . . .
C20 C -0.6709(4) 0.09805(15) 0.22079(15) 0.0305(6) Uani 1 1 d . . . . .
H20 H -0.6729 0.0789 0.2508 0.037 Uiso 1 1 calc R U . . .
C21 C -0.8226(5) 0.0877(2) 0.1659(2) 0.0487(9) Uani 1 1 d . . . . .
H21 H -0.9362 0.0594 0.1556 0.058 Uiso 1 1 calc R U . . .
C22 C -0.7826(6) 0.1224(2) 0.1325(2) 0.0564(10) Uani 1 1 d . . . . .
H22 H -0.8656 0.1215 0.0965 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5644(5) 0.16854(18) 0.47571(19) 0.0416(7) Uani 1 1 d . . . . .
C24 C 0.6336(4) 0.10305(17) 0.46633(17) 0.0364(7) Uani 1 1 d . . . . .
C25 C 0.6449(4) 0.05295(17) 0.40461(17) 0.0362(6) Uani 1 1 d . . . . .
C26 C 0.7015(5) -0.00883(19) 0.39359(18) 0.0438(8) Uani 1 1 d . . . . .
H26 H 0.7035 -0.0423 0.3500 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7550(6) -0.0207(2) 0.4476(2) 0.0518(9) Uani 1 1 d . . . . .
H27 H 0.7972 -0.0623 0.4414 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7477(7) 0.0279(2) 0.5110(2) 0.0602(11) Uani 1 1 d . . . . .
H28 H 0.7844 0.0200 0.5483 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6863(6) 0.0873(2) 0.51833(19) 0.0519(9) Uani 1 1 d . . . . .
C30 C 0.7083(4) 0.37678(16) 0.41983(16) 0.0313(6) Uani 1 1 d . . . . .
C31 C 0.8528(4) 0.38955(15) 0.38595(16) 0.0309(6) Uani 1 1 d . . . . .
C32 C 1.0330(4) 0.41415(17) 0.41850(18) 0.0360(7) Uani 1 1 d . . . . .
C33 C 1.1692(5) 0.4220(2) 0.3871(2) 0.0461(9) Uani 1 1 d . . . . .
H33 H 1.2913 0.4395 0.4109 0.055 Uiso 1 1 calc R U . . .
C34 C 1.1226(5) 0.4039(2) 0.3206(2) 0.0491(9) Uani 1 1 d . . . . .
H34 H 1.2147 0.4080 0.2981 0.059 Uiso 1 1 calc R U . . .
C35 C 0.9447(5) 0.3799(2) 0.2855(2) 0.0448(8) Uani 1 1 d . . . . .
H35 H 0.9133 0.3682 0.2397 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8144(4) 0.37351(17) 0.31949(17) 0.0348(6) Uani 1 1 d . . . . .
Zn1A Zn 0.82289(5) 0.72630(2) 1.05139(2) 0.03357(12) Uani 1 1 d . . . . .
S38A S 1.94385(12) 1.03022(5) 1.28143(5) 0.0483(2) Uani 1 1 d . . . . .
F1A F 0.8694(5) 0.78167(15) 1.28798(14) 0.0754(8) Uani 1 1 d . . . . .
F2A F 0.3818(3) 0.62786(16) 1.12593(12) 0.0638(7) Uani 1 1 d . . . . .
F3A F 0.7514(3) 0.95641(13) 1.07668(14) 0.0592(6) Uani 1 1 d . . . . .
F4A F 0.2987(3) 0.76625(17) 0.93775(15) 0.0763(9) Uani 1 1 d . . . . .
O1A O 0.7197(4) 0.71515(15) 1.11850(14) 0.0479(6) Uani 1 1 d . . . . .
O2A O 0.8649(7) 0.6468(2) 1.1474(2) 0.0923(15) Uani 1 1 d . . . . .
O3A O 0.6524(3) 0.78130(14) 1.03558(12) 0.0421(5) Uani 1 1 d . . . . .
O4A O 0.7798(3) 0.80766(15) 0.96604(14) 0.0463(6) Uani 1 1 d . . . . .
N1A N 0.8619(4) 0.64188(15) 0.97448(14) 0.0362(6) Uani 1 1 d . . . . .
N2A N 1.0664(3) 0.78959(14) 1.09504(12) 0.0309(5) Uani 1 1 d . . . . .
C1A C 0.8744(5) 0.64666(19) 0.91815(19) 0.0443(8) Uani 1 1 d . . . . .
H1A H 0.8631 0.6891 0.9171 0.053 Uiso 1 1 calc R U . . .
C2A C 0.9027(5) 0.59262(19) 0.86299(18) 0.0412(7) Uani 1 1 d . . . . .
H2A H 0.9110 0.5984 0.8247 0.049 Uiso 1 1 calc R U . . .
C3A C 0.9198(4) 0.52945(17) 0.86173(16) 0.0343(6) Uani 1 1 d . . . . .
C4A C 0.9065(5) 0.5256(2) 0.92005(18) 0.0455(8) Uani 1 1 d . . . . .
H4A H 0.9184 0.4839 0.9224 0.055 Uiso 1 1 calc R U . . .
C5A C 0.8766(5) 0.5812(2) 0.97401(18) 0.0426(8) Uani 1 1 d . . . . .
H5A H 0.8660 0.5765 1.0126 0.051 Uiso 1 1 calc R U . . .
C6A C 0.9507(4) 0.47022(19) 0.80395(17) 0.0386(7) Uani 1 1 d . . . . .
H6A H 0.9792 0.4312 0.8092 0.046 Uiso 1 1 calc R U . . .
C7A C 0.9412(4) 0.46758(17) 0.74399(16) 0.0346(6) Uani 1 1 d D . . . .
H7A H 0.9142 0.5077 0.7407 0.042 Uiso 0.789(5) 1 calc R U P A 1
H7AA H 0.9086 0.5055 0.7374 0.042 Uiso 0.211(5) 1 calc R U P A 2
C12A C 1.0876(5) 0.85737(18) 1.11467(17) 0.0386(7) Uani 1 1 d . . . . .
H12A H 0.9848 0.8765 1.1059 0.046 Uiso 1 1 calc R U . . .
C13A C 1.2511(5) 0.90080(18) 1.14697(17) 0.0392(7) Uani 1 1 d . . . . .
H13A H 1.2593 0.9489 1.1607 0.047 Uiso 1 1 calc R U . . .
C14A C 1.4053(4) 0.87375(16) 1.15948(14) 0.0305(6) Uani 1 1 d . . . . .
C15A C 1.3818(4) 0.80263(18) 1.13678(18) 0.0381(7) Uani 1 1 d . . . . .
H15A H 1.4831 0.7814 1.1424 0.046 Uiso 1 1 calc R U . . .
C16A C 1.2138(4) 0.76336(18) 1.10645(18) 0.0373(7) Uani 1 1 d . . . . .
H16A H 1.2010 0.7152 1.0928 0.045 Uiso 1 1 calc R U . . .
C17A C 1.5791(4) 0.91983(17) 1.19597(15) 0.0348(6) Uani 1 1 d . . . . .
H17A H 1.5843 0.9676 1.2085 0.042 Uiso 1 1 calc R U . . .
C18A C 1.7302(4) 0.89869(18) 1.21258(16) 0.0357(6) Uani 1 1 d . . . . .
H18A H 1.7249 0.8504 1.1963 0.043 Uiso 1 1 calc R U . . .
C19A C 1.9016(5) 0.94190(19) 1.25297(17) 0.0378(7) Uani 1 1 d . . . . .
C20A C 2.0468(5) 0.9201(2) 1.27769(19) 0.0458(8) Uani 1 1 d . . . . .
H20A H 2.0503 0.8734 1.2678 0.055 Uiso 1 1 calc R U . . .
C21A C 2.1909(5) 0.9752(2) 1.3196(2) 0.0523(9) Uani 1 1 d . . . . .
H21A H 2.3016 0.9693 1.3407 0.063 Uiso 1 1 calc R U . . .
C22A C 2.1540(6) 1.0374(2) 1.3264(2) 0.0530(9) Uani 1 1 d . . . . .
H22A H 2.2349 1.0797 1.3529 0.064 Uiso 1 1 calc R U . . .
C23A C 0.7557(5) 0.68532(19) 1.15376(17) 0.0419(8) Uani 1 1 d . . . . .
C24A C 0.6336(6) 0.7032(2) 1.20592(19) 0.0497(8) Uani 1 1 d . U . . .
C25A C 0.6927(7) 0.7532(2) 1.2699(2) 0.0595(10) Uani 1 1 d . U . . .
C26A C 0.5817(8) 0.7769(2) 1.3164(2) 0.0664(11) Uani 1 1 d . U . . .
H26A H 0.6293 0.8111 1.3609 0.080 Uiso 1 1 calc R U . . .
C27A C 0.4012(9) 0.7483(2) 1.2944(3) 0.0711(12) Uani 1 1 d . U . . .
H27A H 0.3221 0.7638 1.3243 0.085 Uiso 1 1 calc R U . . .
C28A C 0.3314(8) 0.6982(3) 1.2308(2) 0.0620(10) Uani 1 1 d . U . . .
H28A H 0.2061 0.6792 1.2168 0.074 Uiso 1 1 calc R U . . .
C29A C 0.4491(6) 0.6755(2) 1.1866(2) 0.0477(8) Uani 1 1 d . U . . .
C30A C 0.6690(4) 0.81247(19) 1.00060(16) 0.0360(7) Uani 1 1 d . . . . .
C31A C 0.5319(5) 0.8600(2) 1.00609(17) 0.0412(8) Uani 1 1 d . . . . .
C32A C 0.3490(5) 0.8349(3) 0.9757(2) 0.0555(10) Uani 1 1 d . . . . .
C33A C 0.2194(6) 0.8762(3) 0.9828(3) 0.0652(13) Uani 1 1 d . . . . .
H33A H 0.0961 0.8570 0.9615 0.078 Uiso 1 1 calc R U . . .
C34A C 0.2717(7) 0.9454(3) 1.0210(3) 0.0684(14) Uani 1 1 d . . . . .
H34A H 0.1835 0.9747 1.0256 0.082 Uiso 1 1 calc R U . . .
C35A C 0.4504(7) 0.9744(3) 1.0534(2) 0.0594(11) Uani 1 1 d . . . . .
H35A H 0.4857 1.0227 1.0804 0.071 Uiso 1 1 calc R U . . .
C36A C 0.5756(5) 0.9301(2) 1.0448(2) 0.0461(8) Uani 1 1 d . . . . .
S2B S 0.960(2) 0.4190(7) 0.6188(5) 0.038(2) Uani 0.211(5) 1 d D . P A 2
C8B C 0.978(7) 0.4100(12) 0.6905(8) 0.049(12) Uani 0.211(5) 1 d D . P A 2
C9B C 0.986(7) 0.3440(13) 0.6782(14) 0.0487(4) Uani 0.211(5) 1 d D . P A 2
H9B H 0.9777 0.3277 0.7101 0.058 Uiso 0.211(5) 1 calc R U P A 2
C10B C 1.005(5) 0.3032(13) 0.6153(12) 0.0457(13) Uani 0.211(5) 1 d D . P A 2
H10B H 1.0309 0.2577 0.6010 0.055 Uiso 0.211(5) 1 calc R U P A 2
C11B C 0.985(8) 0.3342(10) 0.5752(13) 0.0392(12) Uani 0.211(5) 1 d D . P A 2
H11B H 0.9847 0.3119 0.5291 0.047 Uiso 0.211(5) 1 calc R U P A 2
O5 O 1.0984(7) 0.1372(3) 0.5101(3) 0.0983(15) Uani 1 1 d G . . . .
H5B H 1.0499 0.0990 0.4746 0.147 Uiso 1 1 d G U . . .
H5C H 1.2070 0.1506 0.5077 0.147 Uiso 1 1 d G U . . .
S28A S 1.0099(3) 0.33366(9) 0.67944(9) 0.0487(4) Uani 0.789(5) 1 d D U P A 1
C8A C 0.9669(17) 0.4113(3) 0.6833(4) 0.0312(18) Uani 0.789(5) 1 d D U P A 1
C9A C 0.963(3) 0.4088(8) 0.6228(6) 0.045(3) Uani 0.789(5) 1 d D U P A 1
H9A H 0.9414 0.4467 0.6145 0.054 Uiso 0.789(5) 1 calc R U P A 1
C10A C 0.9929(19) 0.3472(3) 0.5737(4) 0.0392(12) Uani 0.789(5) 1 d D U P A 1
H10A H 0.9957 0.3390 0.5297 0.047 Uiso 0.789(5) 1 calc R U P A 1
C11A C 1.0173(11) 0.3005(3) 0.5966(3) 0.0457(13) Uani 0.789(5) 1 d D . P A 1
H11A H 1.0362 0.2549 0.5703 0.055 Uiso 0.789(5) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
O1 Zn1 N1 119.90(11) . . ?
O1 Zn1 N2 108.62(11) . . ?
O3 Zn1 O1 97.22(10) . . ?
O3 Zn1 N1 115.39(10) . . ?
O3 Zn1 N2 108.82(11) . . ?
N1 Zn1 N2 106.38(10) . . ?
C11 S28 C8 90.8(3) . . ?
C22 S38 C19 92.00(19) . . ?
C23 O1 Zn1 114.5(2) . . ?
C30 O3 Zn1 122.67(19) . . ?
C1 N1 Zn1 121.1(2) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Zn1 121.1(2) . . ?
C12 N2 Zn1 122.0(2) . . ?
C12 N2 C16 117.5(3) . . ?
C16 N2 Zn1 120.5(2) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C6 120.7(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 122.8(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6 118.0 . . ?
C7 C6 C3 124.0(3) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 H7 117.0 . . ?
C6 C7 C8 126.1(4) . . ?
C8 C7 H7 117.0 . . ?
C7 C8 S28 122.8(3) . . ?
C9 C8 S28 112.3(3) . . ?
C9 C8 C7 124.9(4) . . ?
C8 C9 H9 125.4 . . ?
C10 C9 C8 109.2(5) . . ?
C10 C9 H9 125.4 . . ?
C9 C10 H10 122.6 . . ?
C11 C10 C9 114.8(5) . . ?
C11 C10 H10 122.6 . . ?
S28 C11 H11 123.5 . . ?
C10 C11 S28 112.9(4) . . ?
C10 C11 H11 123.5 . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C13 123.1(3) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C17 119.7(3) . . ?
C15 C14 C17 123.1(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 122.5(3) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C14 C17 H17 117.6 . . ?
C18 C17 C14 124.8(3) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 H18 117.5 . . ?
C17 C18 C19 125.0(4) . . ?
C19 C18 H18 117.5 . . ?
C18 C19 S38 123.6(3) . . ?
C20 C19 S38 113.9(3) . . ?
C20 C19 C18 122.5(3) . . ?
C19 C20 H20 126.3 . . ?
C19 C20 C21 107.5(3) . . ?
C21 C20 H20 126.3 . . ?
C20 C21 H21 123.4 . . ?
C22 C21 C20 113.2(3) . . ?
C22 C21 H21 123.4 . . ?
S38 C22 H22 123.3 . . ?
C21 C22 S38 113.4(3) . . ?
C21 C22 H22 123.3 . . ?
O1 C23 C24 116.1(3) . . ?
O2 C23 O1 124.9(3) . . ?
O2 C23 C24 119.0(3) . . ?
C25 C24 C23 122.1(3) . . ?
C25 C24 C29 114.8(3) . . ?
C29 C24 C23 123.0(3) . . ?
F1 C25 C24 117.5(3) . . ?
F1 C25 C26 118.5(3) . . ?
C26 C25 C24 123.9(3) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.3(3) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.3(4) . . ?
C29 C28 H28 120.9 . . ?
F2 C29 C24 117.7(4) . . ?
F2 C29 C28 118.2(4) . . ?
C28 C29 C24 124.2(4) . . ?
O3 C30 C31 112.3(2) . . ?
O4 C30 O3 127.5(3) . . ?
O4 C30 C31 120.2(3) . . ?
C32 C31 C30 122.2(3) . . ?
C36 C31 C30 121.6(3) . . ?
C36 C31 C32 116.1(3) . . ?
F4 C32 C31 118.0(3) . . ?
F4 C32 C33 119.0(3) . . ?
C33 C32 C31 123.0(3) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.6(4) . . ?
C36 C35 H35 121.2 . . ?
F3 C36 C31 117.9(3) . . ?
F3 C36 C35 118.6(3) . . ?
C31 C36 C35 123.5(3) . . ?
O1A Zn1A O3A 95.76(10) . . ?
O1A Zn1A N1A 118.40(12) . . ?
O1A Zn1A N2A 108.80(12) . . ?
O3A Zn1A N1A 119.26(12) . . ?
O3A Zn1A N2A 106.57(11) . . ?
N1A Zn1A N2A 107.10(11) . . ?
C22A S38A C19A 91.9(2) . . ?
C23A O1A Zn1A 135.0(2) . . ?
C30A O3A Zn1A 124.3(2) . . ?
C1A N1A Zn1A 117.3(2) . . ?
C5A N1A Zn1A 125.4(2) . . ?
C5A N1A C1A 117.3(3) . . ?
C12A N2A Zn1A 123.1(2) . . ?
C12A N2A C16A 117.5(3) . . ?
C16A N2A Zn1A 119.4(2) . . ?
N1A C1A H1A 118.9 . . ?
N1A C1A C2A 122.3(3) . . ?
C2A C1A H1A 118.9 . . ?
C1A C2A H2A 119.4 . . ?
C1A C2A C3A 121.3(3) . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A C4A 115.5(3) . . ?
C2A C3A C6A 123.2(3) . . ?
C4A C3A C6A 121.2(3) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A C3A 121.0(3) . . ?
C5A C4A H4A 119.5 . . ?
N1A C5A C4A 122.6(3) . . ?
N1A C5A H5A 118.7 . . ?
C4A C5A H5A 118.7 . . ?
C3A C6A H6A 118.0 . . ?
C7A C6A C3A 124.0(3) . . ?
C7A C6A H6A 118.0 . . ?
C6A C7A H7A 115.7 . . ?
C6A C7A H7AA 119.2 . . ?
C6A C7A C8B 121.6(7) . . ?
C6A C7A C8A 128.5(4) . . ?
C8B C7A H7AA 119.2 . . ?
C8A C7A H7A 115.7 . . ?
N2A C12A H12A 118.4 . . ?
N2A C12A C13A 123.2(3) . . ?
C13A C12A H12A 118.4 . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.6(3) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A C17A 120.1(3) . . ?
C15A C14A C13A 116.4(3) . . ?
C15A C14A C17A 123.4(3) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A C14A 120.3(3) . . ?
C16A C15A H15A 119.9 . . ?
N2A C16A C15A 123.0(3) . . ?
N2A C16A H16A 118.5 . . ?
C15A C16A H16A 118.5 . . ?
C14A C17A H17A 118.1 . . ?
C18A C17A C14A 123.9(3) . . ?
C18A C17A H17A 118.1 . . ?
C17A C18A H18A 116.7 . . ?
C17A C18A C19A 126.6(3) . . ?
C19A C18A H18A 116.7 . . ?
C18A C19A S38A 123.6(3) . . ?
C20A C19A S38A 110.8(3) . . ?
C20A C19A C18A 125.5(3) . . ?
C19A C20A H20A 123.7 . . ?
C19A C20A C21A 112.5(4) . . ?
C21A C20A H20A 123.7 . . ?
C20A C21A H21A 123.5 . . ?
C22A C21A C20A 112.9(4) . . ?
C22A C21A H21A 123.5 . . ?
S38A C22A H22A 124.1 . . ?
C21A C22A S38A 111.8(3) . . ?
C21A C22A H22A 124.1 . . ?
O1A C23A C24A 110.0(3) . . ?
O2A C23A O1A 125.5(4) . . ?
O2A C23A C24A 124.5(3) . . ?
C25A C24A C23A 122.4(4) . . ?
C25A C24A C29A 116.2(4) . . ?
C29A C24A C23A 120.8(3) . . ?
F1A C25A C24A 116.3(4) . . ?
F1A C25A C26A 119.2(4) . . ?
C24A C25A C26A 124.5(5) . . ?
C25A C26A H26A 121.6 . . ?
C27A C26A C25A 116.7(5) . . ?
C27A C26A H26A 121.6 . . ?
C26A C27A H27A 118.9 . . ?
C28A C27A C26A 122.2(5) . . ?
C28A C27A H27A 118.9 . . ?
C27A C28A H28A 120.7 . . ?
C27A C28A C29A 118.7(5) . . ?
C29A C28A H28A 120.7 . . ?
F2A C29A C24A 119.8(3) . . ?
F2A C29A C28A 118.5(4) . . ?
C24A C29A C28A 121.7(4) . . ?
O3A C30A C31A 112.0(3) . . ?
O4A C30A O3A 127.3(3) . . ?
O4A C30A C31A 120.6(3) . . ?
C32A C31A C30A 122.0(4) . . ?
C36A C31A C30A 122.5(3) . . ?
C36A C31A C32A 115.4(4) . . ?
F4A C32A C31A 117.7(4) . . ?
F4A C32A C33A 118.8(4) . . ?
C33A C32A C31A 123.5(5) . . ?
C32A C33A H33A 120.8 . . ?
C34A C33A C32A 118.3(4) . . ?
C34A C33A H33A 120.8 . . ?
C33A C34A H34A 119.1 . . ?
C33A C34A C35A 121.7(4) . . ?
C35A C34A H34A 119.1 . . ?
C34A C35A H35A 121.3 . . ?
C34A C35A C36A 117.5(5) . . ?
C36A C35A H35A 121.3 . . ?
F3A C36A C31A 117.3(3) . . ?
F3A C36A C35A 119.1(4) . . ?
C31A C36A C35A 123.6(4) . . ?
C11B S2B C8B 90.1(11) . . ?
C7A C8B S2B 113.1(11) . . ?
C9B C8B C7A 133.4(18) . . ?
C9B C8B S2B 111.5(13) . . ?
C8B C9B H9B 123.5 . . ?
C8B C9B C10B 113.0(19) . . ?
C10B C9B H9B 123.5 . . ?
C9B C10B H10B 123.3 . . ?
C11B C10B C9B 113(2) . . ?
C11B C10B H10B 123.3 . . ?
S2B C11B H11B 124.4 . . ?
C10B C11B S2B 111.2(17) . . ?
C10B C11B H11B 124.4 . . ?
H5B O5 H5C 109.5 . . ?
C11A S28A C8A 92.0(3) . . ?
C7A C8A S28A 122.0(5) . . ?
C9A C8A C7A 129.0(8) . . ?
C9A C8A S28A 108.9(7) . . ?
C8A C9A H9A 122.1 . . ?
C8A C9A C10A 115.8(11) . . ?
C10A C9A H9A 122.1 . . ?
C9A C10A H10A 124.2 . . ?
C11A C10A C9A 111.5(8) . . ?
C11A C10A H10A 124.2 . . ?
S28A C11A H11A 124.2 . . ?
C10A C11A S28A 111.7(5) . . ?
C10A C11A H11A 124.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.976(2) . ?
Zn1 O3 1.939(2) . ?
Zn1 N1 2.013(3) . ?
Zn1 N2 2.031(3) . ?
S28 C8 1.722(5) . ?
S28 C11 1.715(5) . ?
S38 C19 1.706(4) . ?
S38 C22 1.681(4) . ?
F1 C25 1.349(4) . ?
F2 C29 1.354(5) . ?
F3 C36 1.353(4) . ?
F4 C32 1.343(4) . ?
O1 C23 1.269(5) . ?
O2 C23 1.235(5) . ?
O3 C30 1.279(4) . ?
O4 C30 1.222(4) . ?
N1 C1 1.344(4) . ?
N1 C5 1.351(4) . ?
N2 C12 1.346(5) . ?
N2 C16 1.348(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
C3 C4 1.393(5) . ?
C3 C6 1.467(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.337(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.454(5) . ?
C8 C9 1.420(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.334(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 C15 1.400(5) . ?
C14 C17 1.467(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.329(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.459(5) . ?
C19 C20 1.390(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.489(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.340(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.505(5) . ?
C24 C25 1.381(5) . ?
C24 C29 1.391(5) . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(6) . ?
C30 C31 1.511(4) . ?
C31 C32 1.387(4) . ?
C31 C36 1.381(5) . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
Zn1A O1A 1.926(2) . ?
Zn1A O3A 1.935(2) . ?
Zn1A N1A 2.003(3) . ?
Zn1A N2A 2.030(3) . ?
S38A C19A 1.730(4) . ?
S38A C22A 1.713(4) . ?
F1A C25A 1.348(6) . ?
F2A C29A 1.306(5) . ?
F3A C36A 1.358(5) . ?
F4A C32A 1.349(6) . ?
O1A C23A 1.256(4) . ?
O2A C23A 1.209(5) . ?
O3A C30A 1.273(4) . ?
O4A C30A 1.222(4) . ?
N1A C1A 1.357(5) . ?
N1A C5A 1.337(5) . ?
N2A C12A 1.335(4) . ?
N2A C16A 1.339(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.364(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.387(5) . ?
C3A C4A 1.394(5) . ?
C3A C6A 1.461(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.370(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.341(5) . ?
C7A H7A 0.9500 . ?
C7A H7AA 0.9500 . ?
C7A C8B 1.410(15) . ?
C7A C8A 1.455(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.376(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.399(4) . ?
C14A C15A 1.394(5) . ?
C14A C17A 1.467(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.366(5) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.333(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.449(5) . ?
C19A C20A 1.375(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.419(6) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.358(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.559(6) . ?
C24A C25A 1.364(6) . ?
C24A C29A 1.398(6) . ?
C25A C26A 1.407(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.374(9) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.368(7) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.408(6) . ?
C30A C31A 1.510(5) . ?
C31A C32A 1.396(5) . ?
C31A C36A 1.373(6) . ?
C32A C33A 1.369(6) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.361(8) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.386(8) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.387(6) . ?
S2B C8B 1.724(5) . ?
S2B C11B 1.724(5) . ?
C8B C9B 1.353(15) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.365(15) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.359(15) . ?
C11B H11B 0.9500 . ?
O5 H5B 0.8700 . ?
O5 H5C 0.8697 . ?
S28A C8A 1.724(5) . ?
S28A C11A 1.723(5) . ?
C8A C9A 1.359(11) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.392(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.351(7) . ?
C11A H11A 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C23 O2 -3.1(5) . . . . ?
Zn1 O1 C23 C24 176.6(2) . . . . ?
Zn1 O3 C30 O4 5.1(5) . . . . ?
Zn1 O3 C30 C31 -172.95(19) . . . . ?
Zn1 N1 C1 C2 -177.6(2) . . . . ?
Zn1 N1 C5 C4 178.2(2) . . . . ?
Zn1 N2 C12 C13 179.9(3) . . . . ?
Zn1 N2 C16 C15 179.1(3) . . . . ?
S28 C8 C9 C10 -1.1(4) . . . . ?
S38 C19 C20 C21 1.6(4) . . . . ?
F1 C25 C26 C27 -179.4(3) . . . . ?
F4 C32 C33 C34 178.3(3) . . . . ?
O1 C23 C24 C25 -60.3(5) . . . . ?
O1 C23 C24 C29 121.5(4) . . . . ?
O2 C23 C24 C25 119.4(4) . . . . ?
O2 C23 C24 C29 -58.8(5) . . . . ?
O3 C30 C31 C32 -69.1(4) . . . . ?
O3 C30 C31 C36 107.0(3) . . . . ?
O4 C30 C31 C32 112.6(4) . . . . ?
O4 C30 C31 C36 -71.2(4) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
N2 C12 C13 C14 1.0(5) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 C6 179.1(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C6 C7 175.3(3) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C3 C6 C7 C8 178.4(3) . . . . ?
C4 C3 C6 C7 -5.6(5) . . . . ?
C5 N1 C1 C2 0.5(4) . . . . ?
C6 C3 C4 C5 -178.6(3) . . . . ?
C6 C7 C8 S28 -0.3(5) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C8 S28 C11 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 S28 -0.1(5) . . . . ?
C11 S28 C8 C7 -179.7(3) . . . . ?
C11 S28 C8 C9 0.9(3) . . . . ?
C12 N2 C16 C15 0.2(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C12 C13 C14 C17 179.6(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C13 C14 C17 C18 169.0(4) . . . . ?
C14 C15 C16 N2 0.9(5) . . . . ?
C14 C17 C18 C19 179.7(3) . . . . ?
C15 C14 C17 C18 -11.6(6) . . . . ?
C16 N2 C12 C13 -1.2(5) . . . . ?
C17 C14 C15 C16 179.5(3) . . . . ?
C17 C18 C19 S38 -11.8(6) . . . . ?
C17 C18 C19 C20 170.2(4) . . . . ?
C18 C19 C20 C21 179.8(3) . . . . ?
C19 S38 C22 C21 0.2(4) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 S38 0.7(5) . . . . ?
C22 S38 C19 C18 -179.3(4) . . . . ?
C22 S38 C19 C20 -1.1(3) . . . . ?
C23 C24 C25 F1 -0.1(5) . . . . ?
C23 C24 C25 C26 -177.6(3) . . . . ?
C23 C24 C29 F2 -2.7(6) . . . . ?
C23 C24 C29 C28 179.2(4) . . . . ?
C24 C25 C26 C27 -1.9(6) . . . . ?
C25 C24 C29 F2 179.0(4) . . . . ?
C25 C24 C29 C28 0.9(6) . . . . ?
C25 C26 C27 C28 1.5(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 F2 -179.4(4) . . . . ?
C27 C28 C29 C24 -1.3(8) . . . . ?
C29 C24 C25 F1 178.2(3) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C30 C31 C32 F4 -3.1(4) . . . . ?
C30 C31 C32 C33 175.8(3) . . . . ?
C30 C31 C36 F3 3.2(4) . . . . ?
C30 C31 C36 C35 -175.4(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C31 C36 F3 179.6(3) . . . . ?
C32 C31 C36 C35 1.0(5) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C33 C34 C35 C36 -1.0(6) . . . . ?
C34 C35 C36 F3 -178.8(3) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C36 C31 C32 F4 -179.4(3) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?
Zn1A O1A C23A O2A -9.1(7) . . . . ?
Zn1A O1A C23A C24A 172.9(3) . . . . ?
Zn1A O3A C30A O4A 8.4(5) . . . . ?
Zn1A O3A C30A C31A -171.0(2) . . . . ?
Zn1A N1A C1A C2A 179.3(3) . . . . ?
Zn1A N1A C5A C4A -178.8(3) . . . . ?
Zn1A N2A C12A C13A 177.0(3) . . . . ?
Zn1A N2A C16A C15A -178.6(3) . . . . ?
S38A C19A C20A C21A 0.1(4) . . . . ?
F1A C25A C26A C27A 177.1(4) . . . . ?
F4A C32A C33A C34A -179.8(4) . . . . ?
O1A C23A C24A C25A -98.2(4) . . . . ?
O1A C23A C24A C29A 72.4(5) . . . . ?
O2A C23A C24A C25A 83.7(6) . . . . ?
O2A C23A C24A C29A -105.7(5) . . . . ?
O3A C30A C31A C32A -73.3(4) . . . . ?
O3A C30A C31A C36A 102.1(4) . . . . ?
O4A C30A C31A C32A 107.3(4) . . . . ?
O4A C30A C31A C36A -77.4(5) . . . . ?
N1A C1A C2A C3A 0.2(6) . . . . ?
N2A C12A C13A C14A 1.1(5) . . . . ?
C1A N1A C5A C4A 1.2(5) . . . . ?
C1A C2A C3A C4A -0.2(5) . . . . ?
C1A C2A C3A C6A -179.8(3) . . . . ?
C2A C3A C4A C5A 0.7(5) . . . . ?
C2A C3A C6A C7A -9.4(5) . . . . ?
C3A C4A C5A N1A -1.2(6) . . . . ?
C3A C6A C7A C8B 178(2) . . . . ?
C3A C6A C7A C8A -179.1(7) . . . . ?
C4A C3A C6A C7A 170.9(3) . . . . ?
C5A N1A C1A C2A -0.6(5) . . . . ?
C6A C3A C4A C5A -179.7(3) . . . . ?
C6A C7A C8B S2B -179.2(16) . . . . ?
C6A C7A C8B C9B 18(7) . . . . ?
C6A C7A C8A S28A 2.0(13) . . . . ?
C6A C7A C8A C9A -177.8(14) . . . . ?
C7A C8B C9B C10B 172(4) . . . . ?
C7A C8A C9A C10A 179.9(13) . . . . ?
C12A N2A C16A C15A -0.1(5) . . . . ?
C12A C13A C14A C15A 0.9(5) . . . . ?
C12A C13A C14A C17A -177.8(3) . . . . ?
C13A C14A C15A C16A -2.5(5) . . . . ?
C13A C14A C17A C18A 176.8(3) . . . . ?
C14A C15A C16A N2A 2.1(5) . . . . ?
C14A C17A C18A C19A -174.7(3) . . . . ?
C15A C14A C17A C18A -1.9(5) . . . . ?
C16A N2A C12A C13A -1.5(5) . . . . ?
C17A C14A C15A C16A 176.2(3) . . . . ?
C17A C18A C19A S38A -5.6(5) . . . . ?
C17A C18A C19A C20A 169.6(4) . . . . ?
C18A C19A C20A C21A -175.6(3) . . . . ?
C19A S38A C22A C21A 0.5(3) . . . . ?
C19A C20A C21A C22A 0.2(5) . . . . ?
C20A C21A C22A S38A -0.5(5) . . . . ?
C22A S38A C19A C18A 175.5(3) . . . . ?
C22A S38A C19A C20A -0.4(3) . . . . ?
C23A C24A C25A F1A -6.8(6) . . . . ?
C23A C24A C25A C26A 171.9(4) . . . . ?
C23A C24A C29A F2A 8.2(5) . . . . ?
C23A C24A C29A C28A -170.9(4) . . . . ?
C24A C25A C26A C27A -1.6(7) . . . . ?
C25A C24A C29A F2A 179.3(4) . . . . ?
C25A C24A C29A C28A 0.3(6) . . . . ?
C25A C26A C27A C28A 1.1(7) . . . . ?
C26A C27A C28A C29A -0.1(7) . . . . ?
C27A C28A C29A F2A -179.7(4) . . . . ?
C27A C28A C29A C24A -0.7(6) . . . . ?
C29A C24A C25A F1A -177.8(3) . . . . ?
C29A C24A C25A C26A 0.9(6) . . . . ?
C30A C31A C32A F4A -3.5(6) . . . . ?
C30A C31A C32A C33A 176.1(4) . . . . ?
C30A C31A C36A F3A 2.8(5) . . . . ?
C30A C31A C36A C35A -176.6(3) . . . . ?
C31A C32A C33A C34A 0.6(7) . . . . ?
C32A C31A C36A F3A 178.4(3) . . . . ?
C32A C31A C36A C35A -0.9(6) . . . . ?
C32A C33A C34A C35A -1.2(8) . . . . ?
C33A C34A C35A C36A 0.8(7) . . . . ?
C34A C35A C36A F3A -178.9(4) . . . . ?
C34A C35A C36A C31A 0.4(6) . . . . ?
C36A C31A C32A F4A -179.2(4) . . . . ?
C36A C31A C32A C33A 0.5(6) . . . . ?
S2B C8B C9B C10B 10(6) . . . . ?
C8B S2B C11B C10B 0(4) . . . . ?
C8B C9B C10B C11B -10(6) . . . . ?
C9B C10B C11B S2B 5(6) . . . . ?
C11B S2B C8B C7A -172(4) . . . . ?
C11B S2B C8B C9B -5(4) . . . . ?
S28A C8A C9A C10A 0(2) . . . . ?
C8A S28A C11A C10A 1.6(9) . . . . ?
C8A C9A C10A C11A 1(2) . . . . ?
C9A C10A C11A S28A -1.8(15) . . . . ?
C11A S28A C8A C7A 179.2(9) . . . . ?
C11A S28A C8A C9A -0.9(13) . . . . ?
