#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:22:40 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063522.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_7063522
loop_
_publ_author_name
'Pratap, Rajesh'
'Kumari, Soni'
'Chaturvedi, Nishtha'
'Mishra, Rajnikant'
'Bhattacharya, Subrato'
_publ_section_title
;
 Synthesis, characterization, and biological applications of zinc(ii)
 complexes of the methylthiosalicylate ligand
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19763
_journal_page_last               19778
_journal_paper_doi               10.1039/D4NJ03927K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H22 N2 O4 S2 Zn'
_chemical_formula_sum            'C28 H22 N2 O4 S2 Zn'
_chemical_formula_weight         579.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.315(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2575(4)
_cell_length_b                   29.5010(8)
_cell_length_c                   10.2104(4)
_cell_measurement_reflns_used    24586
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6110
_cell_measurement_theta_min      2.3710
_cell_volume                     2579.69(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  61.00   0.50   21.85    --   11.77-132.00  42.00   86
  2  ω     18.00  69.00   0.50   21.85    --   11.77-137.00-134.00  102
  3  ω    -74.00 -33.00   0.50   21.85    --  -11.14 -38.00-180.00   82
  4  ω    -26.00  23.00   0.50   21.85    --  -11.14 -99.00 120.00   98
  5  ω    -78.00 -28.00   0.50   21.85    --  -11.14 -57.00 -60.00  100
  6  ω    -30.00  -1.00   0.50   21.85    --  -11.14 -38.00-180.00   58
  7  ω    -23.00   8.00   0.50   21.85    --  -11.14 -99.00 -30.00   62
  8  ω    -22.00   9.00   0.50   21.85    --  -11.14 -57.00 -60.00   62
  9  ω     -6.00  53.00   0.50   21.85    --  -11.14  38.00-120.00  118
 10  ω    -25.00  50.00   0.50   21.85    --  -11.14  38.00-150.00  150
 11  ω    -25.00  21.00   0.50   21.85    --  -11.14  38.00  30.00   92
 12  ω    -74.00 -40.00   0.50   21.85    --  -11.14 -38.00  60.00   68
 13  ω    -24.00  22.00   0.50   21.85    --  -11.14 -99.00 -60.00   92
 14  ω    -21.00   4.00   0.50   21.85    --  -11.14 -38.00  60.00   50
 15  ω    -18.00  13.00   0.50   21.85    --  -11.14 -99.00   0.00   62
 16  ω    -20.00  22.00   0.50   21.85    --  -11.14 -99.00-180.00   84
 17  ω    -26.00  15.00   0.50   21.85    --  -11.14 -99.00-120.00   82
 18  ω    -23.00   3.00   0.50   21.85    --  -11.14 -99.00  90.00   52
 19  ω     40.00  76.00   0.50   21.85    --   11.77  57.00 -90.00   72
 20  ω     -5.00  32.00   0.50   21.85    --   11.77  57.00 -90.00   74
 21  ω    -14.00  42.00   0.50   21.85    --   11.77  77.00  90.00  112
 22  ω    -39.00  28.00   0.50   21.85    --   11.77 -57.00-180.00  134
 23  ω      2.00  67.00   0.50   21.85    --   11.77  57.00 -60.00  130
 24  ω     11.00  38.00   0.50   21.85    --   11.77-125.00 -60.00   54
 25  ω    -22.00  29.00   0.50   21.85    --   11.77 -99.00 -60.00  102
 26  ω     19.00  44.00   0.50   21.85    --   11.77-125.00  90.00   50
 27  ω    -54.00  16.00   0.50   21.85    --   11.77 -38.00 -90.00  140
 28  ω    -61.00  -2.00   0.50   21.85    --   11.77 -19.00 120.00  118
 29  ω    -52.00  14.00   0.50   21.85    --   11.77 -38.00  90.00  132
 30  ω    -20.00   5.00   0.50   21.85    --   11.77 -19.00 150.00   50
 31  ω    -46.00  -4.00   0.50   21.85    --   11.77 -19.00-150.00   84
 32  ω    -41.00 -15.00   0.50   21.85    --   11.77 -57.00  60.00   52
 33  ω     51.00  79.00   0.50   21.85    --   11.77  57.00  30.00   56
 34  ω     -4.00  21.00   0.50   21.85    --   11.77 -38.00-150.00   50
 35  ω      5.00  30.00   0.50   21.85    --   11.77 -57.00  60.00   50
 36  ω     -3.00  22.00   0.50   21.85    --   11.77 -38.00 -30.00   50
 37  ω    -58.00 -33.00   0.50   21.85    --   11.77 -19.00 150.00   50
 38  ω    -35.00  -7.00   0.50   21.85    --   11.77 -19.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278309000
_diffrn_orient_matrix_UB_12      -0.0053531000
_diffrn_orient_matrix_UB_13      -0.0731477000
_diffrn_orient_matrix_UB_21      0.0050302000
_diffrn_orient_matrix_UB_22      -0.0234393000
_diffrn_orient_matrix_UB_23      0.0166524000
_diffrn_orient_matrix_UB_31      -0.0778368000
_diffrn_orient_matrix_UB_32      0.0003943000
_diffrn_orient_matrix_UB_33      -0.0030829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            61670
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.081
_diffrn_reflns_theta_min         2.378
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10870
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0592
_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)+(0.0763P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                6179
_reflns_number_total             10870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03927k2.cif
_cod_data_source_block           zn-5_auto
_cod_depositor_comments
'Adding full bibliography for 7063519--7063522.cif.'
_cod_original_cell_volume        2579.68(19)
_cod_database_code               7063522
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'Zn C H O N S'
_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_max   0.837
_shelx_estimated_absorpt_t_min   0.739
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.41(2)
 0.59(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed U11: C25(0.041525) C26(0.041781) C21(0.039098) C22(0.058273)
 C24(0.061049) C23(0.060387)
 Fixed U12: C25(0.007771) C26(0.006343) C21(0.00427) C22(-0.006446)
 C24(0.010095) C23(0.015552)
 Fixed U13: C25(0.00322) C26(-0.000613) C21(-0.002393) C22(-0.003622)
 C24(0.009988) C23(-0.00589)
 Fixed U22: C25(0.07155) C26(0.058) C21(0.06725) C22(0.06464) C24(0.07646)
 C23(0.05569)
 Fixed U23: C25(0.00822) C26(0.0068) C21(0.0084) C22(0.01689) C24(0.00411)
 C23(-0.0075)
 Fixed U33: C25(0.06624) C26(0.04566) C21(0.05674) C22(0.09879) C24(0.0719)
 C23(0.11838)
4.a Riding coordinates:
 C30(H30)
4.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C5(H5), C29(H29), C25(H25), C3(H3), C45(H45), C1(H1), C6(H6),
 C8(H8), C22(H22), C34(H34), C44(H44), C10(H10), C9(H9), C43(H43), C24(H24),
 C23(H23), C50(H50), C37(H37), C36(H36), C38(H38), C33(H33), C14(H14), C51(H51),
  C2(H2), C15(H15), C17(H17), C16(H16), C52(H52), C53(H53)
4.c Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C28(H28a,H28b,H28c), C56(H56a,H56b,H56c), C20(H20a,H20b,
 H20c)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.813
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_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 0.54030(13) 0.40737(3) 0.58030(12) 0.0550(3) Uani 1 1 d . . . . .
Zn2 Zn 0.45715(13) 0.58282(3) 0.12177(12) 0.0551(3) Uani 1 1 d . . . . .
S3 S 0.6396(3) 0.59485(8) 0.3454(3) 0.0593(7) Uani 1 1 d . . . . .
S2 S 0.3535(3) 0.39402(9) 0.3590(3) 0.0634(7) Uani 1 1 d . . . . .
S1 S 0.7434(4) 0.36387(10) 0.7213(3) 0.0724(8) Uani 1 1 d . . . . .
S4 S 0.2512(4) 0.62637(11) -0.0175(3) 0.0746(9) Uani 1 1 d . . . . .
O4 O 0.7302(8) 0.4454(2) 0.5299(8) 0.0596(19) Uani 1 1 d . . . . .
O5 O 0.9456(7) 0.4602(2) 0.4944(7) 0.0560(18) Uani 1 1 d . . . . .
O3 O 0.2665(9) 0.5437(2) 0.1697(8) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.5390(9) 0.5160(3) 0.0986(8) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.9548(8) 0.6200(3) 0.5790(8) 0.066(2) Uani 1 1 d . . . . .
O8 O 0.0507(8) 0.5280(2) 0.2063(8) 0.0616(19) Uani 1 1 d . . . . .
N2 N 0.4570(9) 0.4736(2) 0.6019(8) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.5744(9) 0.5933(3) -0.0278(9) 0.058(2) Uani 1 1 d . . . . .
O2 O 1.0142(10) 0.6902(3) 0.5557(10) 0.089(3) Uani 1 1 d . . . . .
N1 N 0.4206(9) 0.3963(3) 0.7263(9) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.9164(10) 0.3849(3) 0.5499(10) 0.047(2) Uani 1 1 d . . . . .
C40 C 0.3650(10) 0.4750(3) 0.6802(10) 0.048(2) Uani 1 1 d . . . . .
C30 C 0.4026(13) 0.5522(4) 0.5474(12) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.360466 0.564684 0.465543 0.078 Uiso 1 1 d R U . . .
O6 O 0.0434(11) 0.3687(3) 0.1263(10) 0.100(3) Uani 1 1 d . . . . .
C27 C 0.1452(12) 0.5572(3) 0.1748(10) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.3469(11) 0.4341(4) 0.7466(10) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.7047(12) 0.4748(3) 0.0013(11) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.9311(13) 0.3103(3) 0.6425(12) 0.060(3) Uani 1 1 d . . . . .
H42 H 0.901983 0.288897 0.694736 0.072 Uiso 1 1 calc R U . . .
C47 C 0.8525(11) 0.4323(3) 0.5256(10) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.7931(13) 0.4770(4) -0.0847(12) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.843509 0.450964 -0.096618 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7371(12) 0.5566(4) -0.1330(12) 0.060(3) Uani 1 1 d . . . . .
C29 C 0.4733(12) 0.5117(3) 0.5415(11) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.538019 0.511190 0.490737 0.064 Uiso 1 1 calc R U . . .
C25 C -0.0226(12) 0.6163(4) 0.2153(12) 0.060 Uani 1 1 d . . . . .
H25 H -0.055402 0.594399 0.263547 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0855(10) 0.6035(3) 0.1543(10) 0.048 Uani 1 1 d . . . . .
C48 C 0.8948(13) 0.5070(3) 0.4629(12) 0.062(3) Uani 1 1 d . . . . .
H48A H 0.857061 0.517976 0.532542 0.093 Uiso 1 1 calc R U . . .
H48B H 0.812759 0.508669 0.370765 0.093 Uiso 1 1 calc R U . . .
H48C H 0.981263 0.525335 0.464536 0.093 Uiso 1 1 calc R U . . .
O7 O 0.0070(15) 0.2929(3) 0.1405(12) 0.123(4) Uani 1 1 d . . . . .
C3 C 0.6853(13) 0.4370(4) 0.0736(13) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.735702 0.410204 0.068745 0.080 Uiso 1 1 calc R U . . .
C45 C 1.0205(13) 0.3723(3) 0.4908(12) 0.062(3) Uani 1 1 d . . . . .
H45 H 1.051867 0.393050 0.438311 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8671(11) 0.3534(3) 0.6304(10) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.6303(10) 0.5150(3) 0.0212(10) 0.046(2) Uani 1 1 d . . . . .
C55 C 0.0979(15) 0.3301(5) 0.1494(12) 0.073(3) Uani 1 1 d . . . . .
C19 C 0.9155(13) 0.6553(4) 0.5468(11) 0.060(3) Uani 1 1 d . . . . .
C32 C 0.2909(11) 0.5144(3) 0.6956(10) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.5205(13) 0.4790(3) 0.1606(11) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.456674 0.479730 0.212265 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1270(10) 0.6361(3) 0.0772(11) 0.054 Uani 1 1 d . . . . .
C6 C 0.8071(13) 0.5158(5) -0.1509(13) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.863887 0.515441 -0.209047 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6212(14) 0.6498(3) 0.4069(12) 0.059(3) Uani 1 1 d . . . . .
C8 C 0.7425(13) 0.5964(5) -0.1997(12) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.796127 0.597256 -0.260415 0.091 Uiso 1 1 calc R U . . .
C35 C 0.2583(13) 0.4349(4) 0.8321(10) 0.065(3) Uani 1 1 d . . . . .
C22 C 0.0681(13) 0.6783(4) 0.0649(14) 0.074 Uani 1 1 d . . . . .
H22 H 0.096039 0.699819 0.012263 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3088(13) 0.5531(4) 0.6260(14) 0.073(4) Uani 1 1 d . . . . .
C34 C 0.1868(13) 0.4766(5) 0.8463(11) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.126727 0.476855 0.901491 0.080 Uiso 1 1 calc R U . . .
C44 C 1.0790(13) 0.3286(4) 0.5091(13) 0.071(3) Uani 1 1 d . . . . .
H44 H 1.151116 0.320634 0.469865 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6507(11) 0.5556(3) -0.0466(10) 0.050(2) Uani 1 1 d . . . . .
C10 C 0.5836(13) 0.6302(4) -0.0942(13) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.528514 0.655550 -0.084589 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6729(15) 0.6342(4) -0.1804(13) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.682500 0.661607 -0.221330 0.089 Uiso 1 1 calc R U . . .
C43 C 1.0344(14) 0.2971(4) 0.5827(12) 0.069(3) Uani 1 1 d . . . . .
H43 H 1.072388 0.267570 0.592292 0.083 Uiso 1 1 calc R U . . .
C28 C 0.1091(13) 0.4821(3) 0.2391(12) 0.063(3) Uani 1 1 d . . . . .
H28A H 0.213643 0.482841 0.308983 0.094 Uiso 1 1 calc R U . . .
H28B H 0.109026 0.467714 0.154801 0.094 Uiso 1 1 calc R U . . .
H28C H 0.043289 0.465424 0.275312 0.094 Uiso 1 1 calc R U . . .
C24 C -0.0795(13) 0.6580(4) 0.2070(13) 0.070 Uani 1 1 d . . . . .
H24 H -0.147324 0.665298 0.251687 0.084 Uiso 1 1 calc R U . . .
C23 C -0.0367(13) 0.6904(4) 0.1314(15) 0.078 Uani 1 1 d . . . . .
H23 H -0.075723 0.719720 0.123888 0.094 Uiso 1 1 calc R U . . .
C50 C 0.5417(16) 0.3286(4) 0.3213(14) 0.080(3) Uani 1 1 d . . . . .
H50 H 0.625357 0.345580 0.381283 0.095 Uiso 1 1 calc R U . . .
C54 C 0.2638(16) 0.3172(4) 0.1988(12) 0.076(3) Uani 1 1 d . . . . .
C37 C 0.3255(15) 0.3562(5) 0.8765(13) 0.084(4) Uani 1 1 d . . . . .
H37 H 0.326525 0.329346 0.924571 0.101 Uiso 1 1 calc R U . . .
C36 C 0.2474(13) 0.3932(4) 0.8971(12) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.188198 0.391080 0.952876 0.086 Uiso 1 1 calc R U . . .
C38 C 0.4026(14) 0.3586(4) 0.7844(14) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.443472 0.332074 0.763056 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7480(13) 0.6744(3) 0.4978(12) 0.063(3) Uani 1 1 d . . . . .
C33 C 0.2019(13) 0.5144(5) 0.7854(13) 0.071(3) Uani 1 1 d . . . . .
H33 H 0.155984 0.541015 0.799854 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4784(14) 0.6698(4) 0.3689(14) 0.082(4) Uani 1 1 d . . . . .
H14 H 0.390916 0.652837 0.316449 0.099 Uiso 1 1 calc R U . . .
C51 C 0.5715(17) 0.2904(4) 0.2667(16) 0.087(4) Uani 1 1 d . . . . .
H51 H 0.675462 0.282136 0.291109 0.104 Uiso 1 1 calc R U . . .
C2 C 0.5944(13) 0.4382(4) 0.1515(13) 0.067(3) Uani 1 1 d . . . . .
H2 H 0.581276 0.412353 0.198013 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4551(19) 0.7142(5) 0.4036(16) 0.105(5) Uani 1 1 d . . . . .
H15 H 0.356100 0.727157 0.368815 0.127 Uiso 1 1 calc R U . . .
C49 C 0.3835(14) 0.3450(4) 0.2911(13) 0.076(3) Uani 1 1 d . . . . .
C56 C -0.1724(18) 0.3011(5) 0.082(2) 0.123(5) Uani 1 1 d . . . . .
H56A H -0.201637 0.313403 0.155091 0.185 Uiso 1 1 calc R U . . .
H56B H -0.225898 0.272860 0.049592 0.185 Uiso 1 1 calc R U . . .
H56C H -0.200508 0.322008 0.003972 0.185 Uiso 1 1 calc R U . . .
C17 C 0.7176(17) 0.7184(4) 0.5308(14) 0.082(4) Uani 1 1 d . . . . .
H17 H 0.803385 0.735267 0.587688 0.099 Uiso 1 1 calc R U . . .
C20 C 1.1817(15) 0.6772(4) 0.5958(19) 0.112(5) Uani 1 1 d . . . . .
H20A H 1.220137 0.663807 0.688453 0.168 Uiso 1 1 calc R U . . .
H20B H 1.242096 0.703629 0.596031 0.168 Uiso 1 1 calc R U . . .
H20C H 1.190296 0.655646 0.528543 0.168 Uiso 1 1 calc R U . . .
C16 C 0.5825(15) 0.7384(4) 0.4908(15) 0.083(4) Uani 1 1 d . . . . .
H16 H 0.572425 0.767695 0.519748 0.100 Uiso 1 1 calc R U . . .
C52 C 0.459(2) 0.2624(4) 0.1766(17) 0.101(5) Uani 1 1 d . . . . .
H52 H 0.483124 0.236151 0.138626 0.121 Uiso 1 1 calc R U . . .
C53 C 0.301(2) 0.2766(4) 0.1454(14) 0.111(6) Uani 1 1 d . . . . .
H53 H 0.220349 0.258338 0.087625 0.133 Uiso 1 1 calc R U . . .
H31 H 0.259(15) 0.582(5) 0.637(15) 0.133 Uiso 1 1 d . 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
_geom_angle_publ_flag
S2 Zn1 O4 102.5(2) . . ?
S1 Zn1 S2 131.04(12) . . ?
S1 Zn1 O4 84.2(2) . . ?
N2 Zn1 S2 95.2(2) . . ?
N2 Zn1 S1 133.7(2) . . ?
N2 Zn1 O4 85.1(3) . . ?
N2 Zn1 N1 76.8(3) . . ?
N1 Zn1 S2 104.9(2) . . ?
N1 Zn1 S1 89.7(2) . . ?
N1 Zn1 O4 148.3(3) . . ?
S3 Zn2 O3 101.5(2) . . ?
S4 Zn2 S3 130.96(12) . . ?
S4 Zn2 O3 83.6(2) . . ?
N3 Zn2 S3 95.4(2) . . ?
N3 Zn2 S4 133.5(2) . . ?
N3 Zn2 O3 84.0(3) . . ?
N3 Zn2 N4 76.5(3) . . ?
N4 Zn2 S3 107.3(2) . . ?
N4 Zn2 S4 90.2(2) . . ?
N4 Zn2 O3 146.4(3) . . ?
C13 S3 Zn2 111.2(4) . . ?
C49 S2 Zn1 112.0(4) . . ?
C41 S1 Zn1 108.2(3) . . ?
C21 S4 Zn2 108.0(3) . . ?
C47 O4 Zn1 131.0(6) . . ?
C47 O5 C48 117.4(7) . . ?
C27 O3 Zn2 129.8(6) . . ?
C12 N3 Zn2 113.8(6) . . ?
C1 N3 Zn2 126.5(7) . . ?
C1 N3 C12 119.4(8) . . ?
C27 O8 C28 115.6(8) . . ?
C40 N2 Zn1 114.5(6) . . ?
C29 N2 Zn1 128.4(7) . . ?
C29 N2 C40 116.9(8) . . ?
C11 N4 Zn2 113.5(6) . . ?
C10 N4 Zn2 128.6(7) . . ?
C10 N4 C11 117.9(9) . . ?
C19 O2 C20 115.1(9) . . ?
C39 N1 Zn1 113.1(6) . . ?
C38 N1 Zn1 128.6(7) . . ?
C38 N1 C39 118.1(9) . . ?
C45 C46 C47 118.6(9) . . ?
C45 C46 C41 120.8(9) . . ?
C41 C46 C47 120.6(8) . . ?
N2 C40 C39 117.6(8) . . ?
N2 C40 C32 122.2(9) . . ?
C32 C40 C39 120.2(9) . . ?
C29 C30 H30 112.2 . . ?
C29 C30 C31 117.1(10) . . ?
C31 C30 H30 113.6 . . ?
O3 C27 O8 119.8(9) . . ?
O3 C27 C26 127.5(8) . . ?
O8 C27 C26 112.7(9) . . ?
N1 C39 C40 117.7(8) . . ?
N1 C39 C35 123.5(10) . . ?
C35 C39 C40 118.8(9) . . ?
C5 C4 C12 118.4(10) . . ?
C3 C4 C5 126.3(10) . . ?
C3 C4 C12 115.2(10) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
C43 C42 C41 124.5(10) . . ?
O4 C47 O5 121.2(8) . . ?
O4 C47 C46 127.2(8) . . ?
O5 C47 C46 111.7(8) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(10) . . ?
C6 C5 H5 118.8 . . ?
C8 C7 C6 124.2(11) . . ?
C8 C7 C11 118.0(10) . . ?
C11 C7 C6 117.7(10) . . ?
N2 C29 C30 125.5(10) . . ?
N2 C29 H29 117.3 . . ?
C30 C29 H29 117.3 . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.3(11) . . ?
C25 C26 C27 118.7(9) . . ?
C21 C26 C27 124.0(9) . . ?
C21 C26 C25 117.3(9) . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C55 O7 C56 116.2(12) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(10) . . ?
C2 C3 H3 119.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.9(10) . . ?
C44 C45 H45 120.1 . . ?
C46 C41 S1 127.5(7) . . ?
C42 C41 S1 117.1(8) . . ?
C42 C41 C46 115.3(9) . . ?
N3 C12 C4 122.7(9) . . ?
N3 C12 C11 119.3(8) . . ?
C4 C12 C11 117.9(9) . . ?
O6 C55 O7 122.3(12) . . ?
O6 C55 C54 127.1(12) . . ?
O7 C55 C54 110.5(12) . . ?
O1 C19 O2 123.7(11) . . ?
O1 C19 C18 127.9(9) . . ?
O2 C19 C18 108.2(10) . . ?
C40 C32 C33 119.8(10) . . ?
C31 C32 C40 118.1(10) . . ?
C31 C32 C33 122.1(10) . . ?
N3 C1 H1 119.1 . . ?
N3 C1 C2 121.8(10) . . ?
C2 C1 H1 119.1 . . ?
C26 C21 S4 124.8(7) . . ?
C22 C21 S4 114.9(8) . . ?
C22 C21 C26 120.3(9) . . ?
C5 C6 C7 121.1(11) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C18 C13 S3 123.0(9) . . ?
C14 C13 S3 120.7(9) . . ?
C14 C13 C18 116.3(10) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(10) . . ?
C9 C8 H8 119.0 . . ?
C39 C35 C34 118.7(10) . . ?
C39 C35 C36 115.9(11) . . ?
C36 C35 C34 125.4(10) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(11) . . ?
C23 C22 H22 119.6 . . ?
C30 C31 H31 120(8) . . ?
C32 C31 C30 120.2(10) . . ?
C32 C31 H31 120(8) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 C35 123.2(10) . . ?
C33 C34 H34 118.4 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 121.9(10) . . ?
C43 C44 H44 119.0 . . ?
N4 C11 C7 121.3(9) . . ?
N4 C11 C12 116.2(9) . . ?
C7 C11 C12 122.4(9) . . ?
N4 C10 H10 118.0 . . ?
N4 C10 C9 123.9(10) . . ?
C9 C10 H10 118.0 . . ?
C8 C9 C10 116.6(10) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C42 C43 H43 121.2 . . ?
C44 C43 C42 117.5(10) . . ?
C44 C43 H43 121.2 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 119.1(11) . . ?
C23 C24 H24 120.5 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(11) . . ?
C24 C23 H23 120.4 . . ?
C51 C50 H50 118.6 . . ?
C51 C50 C49 122.8(13) . . ?
C49 C50 H50 118.6 . . ?
C49 C54 C55 122.0(11) . . ?
C53 C54 C55 117.7(13) . . ?
C53 C54 C49 120.3(13) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(12) . . ?
C38 C37 H37 119.9 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.9(10) . . ?
C37 C36 H36 120.5 . . ?
N1 C38 C37 122.9(11) . . ?
N1 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C13 C18 C19 120.9(9) . . ?
C13 C18 C17 116.8(11) . . ?
C17 C18 C19 122.1(10) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(11) . . ?
C34 C33 H33 120.4 . . ?
C13 C14 H14 117.9 . . ?
C13 C14 C15 124.2(12) . . ?
C15 C14 H14 117.9 . . ?
C50 C51 H51 117.8 . . ?
C50 C51 C52 124.3(13) . . ?
C52 C51 H51 117.8 . . ?
C3 C2 C1 119.0(10) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.3(13) . . ?
C16 C15 H15 120.9 . . ?
C50 C49 S2 120.7(9) . . ?
C54 C49 S2 124.6(10) . . ?
C54 C49 C50 114.8(12) . . ?
O7 C56 H56A 109.5 . . ?
O7 C56 H56B 109.5 . . ?
O7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C18 C17 H17 116.4 . . ?
C16 C17 C18 127.1(12) . . ?
C16 C17 H17 116.4 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.0(12) . . ?
C17 C16 H16 121.5 . . ?
C51 C52 H52 122.5 . . ?
C51 C52 C53 115.0(12) . . ?
C53 C52 H52 122.5 . . ?
C54 C53 C52 122.8(14) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
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 S2 2.299(3) . ?
Zn1 S1 2.280(3) . ?
Zn1 O4 2.302(6) . ?
Zn1 N2 2.142(7) . ?
Zn1 N1 2.193(8) . ?
Zn2 S3 2.294(3) . ?
Zn2 S4 2.291(3) . ?
Zn2 O3 2.312(7) . ?
Zn2 N3 2.158(8) . ?
Zn2 N4 2.206(8) . ?
S3 C13 1.769(10) . ?
S2 C49 1.673(13) . ?
S1 C41 1.753(10) . ?
S4 C21 1.783(10) . ?
O4 C47 1.212(10) . ?
O5 C47 1.314(10) . ?
O5 C48 1.456(11) . ?
O3 C27 1.210(11) . ?
N3 C12 1.359(11) . ?
N3 C1 1.303(12) . ?
O1 C19 1.111(12) . ?
O8 C27 1.349(11) . ?
O8 C28 1.450(12) . ?
N2 C40 1.373(11) . ?
N2 C29 1.319(12) . ?
N4 C11 1.371(12) . ?
N4 C10 1.303(13) . ?
O2 C19 1.357(12) . ?
O2 C20 1.496(14) . ?
N1 C39 1.364(12) . ?
N1 C38 1.300(13) . ?
C46 C47 1.503(12) . ?
C46 C45 1.369(13) . ?
C46 C41 1.424(13) . ?
C40 C39 1.425(13) . ?
C40 C32 1.390(13) . ?
C30 H30 0.8600 . ?
C30 C29 1.373(14) . ?
C30 C31 1.389(15) . ?
O6 C55 1.230(13) . ?
C27 C26 1.459(13) . ?
C39 C35 1.407(13) . ?
C4 C5 1.411(14) . ?
C4 C3 1.385(15) . ?
C4 C12 1.425(13) . ?
C42 H42 0.9300 . ?
C42 C41 1.390(13) . ?
C42 C43 1.372(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(16) . ?
C7 C6 1.411(15) . ?
C7 C8 1.369(15) . ?
C7 C11 1.398(13) . ?
C29 H29 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.416(13) . ?
C25 C24 1.330(14) . ?
C26 C21 1.388(13) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O7 C55 1.366(15) . ?
O7 C56 1.556(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.360(15) . ?
C45 H45 0.9300 . ?
C45 C44 1.382(13) . ?
C12 C11 1.430(13) . ?
C55 C54 1.473(17) . ?
C19 C18 1.544(16) . ?
C32 C31 1.388(16) . ?
C32 C33 1.446(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.406(14) . ?
C21 C22 1.345(13) . ?
C6 H6 0.9300 . ?
C13 C18 1.394(15) . ?
C13 C14 1.363(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.338(15) . ?
C35 C34 1.429(15) . ?
C35 C36 1.420(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.425(16) . ?
C31 H31 1.00(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.311(16) . ?
C44 H44 0.9300 . ?
C44 C43 1.355(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.424(15) . ?
C9 H9 0.9300 . ?
C43 H43 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.376(16) . ?
C23 H23 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.332(16) . ?
C50 C49 1.460(16) . ?
C54 C49 1.413(16) . ?
C54 C53 1.412(17) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(17) . ?
C37 C38 1.382(16) . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C18 C17 1.395(15) . ?
C33 H33 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.395(17) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(19) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.376(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.300(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.43(2) . ?
C53 H53 0.9300 . ?
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 S2 C49 C50 -33.9(11) . . . . ?
Zn1 S2 C49 C54 148.3(10) . . . . ?
Zn1 S1 C41 C46 42.9(9) . . . . ?
Zn1 S1 C41 C42 -140.4(7) . . . . ?
Zn1 O4 C47 O5 -179.8(6) . . . . ?
Zn1 O4 C47 C46 1.7(16) . . . . ?
Zn1 N2 C40 C39 5.2(10) . . . . ?
Zn1 N2 C40 C32 -174.8(7) . . . . ?
Zn1 N2 C29 C30 172.5(8) . . . . ?
Zn1 N1 C39 C40 -3.8(11) . . . . ?
Zn1 N1 C39 C35 177.9(8) . . . . ?
Zn1 N1 C38 C37 179.3(9) . . . . ?
Zn2 S3 C13 C18 -147.9(8) . . . . ?
Zn2 S3 C13 C14 33.6(11) . . . . ?
Zn2 S4 C21 C26 -42.7(9) . . . . ?
Zn2 S4 C21 C22 139.8(8) . . . . ?
Zn2 O3 C27 O8 -179.4(6) . . . . ?
Zn2 O3 C27 C26 -1.5(15) . . . . ?
Zn2 N3 C12 C4 175.7(7) . . . . ?
Zn2 N3 C12 C11 -5.8(11) . . . . ?
Zn2 N3 C1 C2 -172.3(8) . . . . ?
Zn2 N4 C11 C7 -177.2(7) . . . . ?
Zn2 N4 C11 C12 5.7(10) . . . . ?
Zn2 N4 C10 C9 174.9(8) . . . . ?
S3 C13 C18 C19 2.1(14) . . . . ?
S3 C13 C18 C17 176.2(8) . . . . ?
S3 C13 C14 C15 -174.8(11) . . . . ?
S4 C21 C22 C23 178.1(9) . . . . ?
O3 C27 C26 C25 -156.0(10) . . . . ?
O3 C27 C26 C21 24.6(16) . . . . ?
N3 C12 C11 N4 0.0(13) . . . . ?
N3 C12 C11 C7 -177.1(9) . . . . ?
N3 C1 C2 C3 -1.3(17) . . . . ?
O1 C19 C18 C13 -41.2(17) . . . . ?
O1 C19 C18 C17 144.9(12) . . . . ?
O8 C27 C26 C25 22.0(13) . . . . ?
O8 C27 C26 C21 -157.4(9) . . . . ?
N2 C40 C39 N1 -0.8(13) . . . . ?
N2 C40 C39 C35 177.5(9) . . . . ?
N2 C40 C32 C31 1.6(14) . . . . ?
N2 C40 C32 C33 -176.8(9) . . . . ?
N4 C10 C9 C8 4.3(19) . . . . ?
O2 C19 C18 C13 143.6(10) . . . . ?
O2 C19 C18 C17 -30.3(14) . . . . ?
N1 C39 C35 C34 179.6(9) . . . . ?
N1 C39 C35 C36 -0.6(15) . . . . ?
C46 C45 C44 C43 1.1(18) . . . . ?
C40 N2 C29 C30 -1.9(14) . . . . ?
C40 C39 C35 C34 1.4(14) . . . . ?
C40 C39 C35 C36 -178.9(9) . . . . ?
C40 C32 C31 C30 -2.0(15) . . . . ?
C40 C32 C33 C34 -3.0(16) . . . . ?
O6 C55 C54 C49 33(2) . . . . ?
O6 C55 C54 C53 -144.1(14) . . . . ?
C27 C26 C21 S4 3.5(14) . . . . ?
C27 C26 C21 C22 -179.1(10) . . . . ?
C39 N1 C38 C37 -6.6(17) . . . . ?
C39 C40 C32 C31 -178.4(9) . . . . ?
C39 C40 C32 C33 3.3(14) . . . . ?
C39 C35 C34 C33 -1.2(17) . . . . ?
C39 C35 C36 C37 1.8(16) . . . . ?
C4 C5 C6 C7 2.0(18) . . . . ?
C4 C3 C2 C1 -1.1(17) . . . . ?
C4 C12 C11 N4 178.5(8) . . . . ?
C4 C12 C11 C7 1.5(14) . . . . ?
C47 C46 C45 C44 -178.8(10) . . . . ?
C47 C46 C41 S1 -4.8(14) . . . . ?
C47 C46 C41 C42 178.4(9) . . . . ?
C5 C4 C3 C2 -178.5(11) . . . . ?
C5 C4 C12 N3 178.0(9) . . . . ?
C5 C4 C12 C11 -0.5(14) . . . . ?
C7 C8 C9 C10 -4.1(18) . . . . ?
C29 N2 C40 C39 -179.7(8) . . . . ?
C29 N2 C40 C32 0.4(13) . . . . ?
C29 C30 C31 C32 0.7(15) . . . . ?
C25 C26 C21 S4 -175.9(8) . . . . ?
C25 C26 C21 C22 1.4(15) . . . . ?
C25 C24 C23 C22 -0.4(19) . . . . ?
C26 C25 C24 C23 2.5(19) . . . . ?
C26 C21 C22 C23 0.5(17) . . . . ?
C48 O5 C47 O4 -1.0(14) . . . . ?
C48 O5 C47 C46 177.7(8) . . . . ?
O7 C55 C54 C49 -142.8(12) . . . . ?
O7 C55 C54 C53 40.1(16) . . . . ?
C3 C4 C5 C6 -179.3(11) . . . . ?
C3 C4 C12 N3 -3.7(14) . . . . ?
C3 C4 C12 C11 177.8(8) . . . . ?
C45 C46 C47 O4 155.5(10) . . . . ?
C45 C46 C47 O5 -23.1(13) . . . . ?
C45 C46 C41 S1 176.5(8) . . . . ?
C45 C46 C41 C42 -0.3(14) . . . . ?
C45 C44 C43 C42 -1.7(18) . . . . ?
C41 C46 C47 O4 -23.3(15) . . . . ?
C41 C46 C47 O5 158.1(8) . . . . ?
C41 C46 C45 C44 -0.1(16) . . . . ?
C41 C42 C43 C44 1.3(18) . . . . ?
C12 N3 C1 C2 1.0(15) . . . . ?
C12 C4 C5 C6 -1.2(16) . . . . ?
C12 C4 C3 C2 3.4(15) . . . . ?
C55 C54 C49 S2 2.1(18) . . . . ?
C55 C54 C49 C50 -175.8(11) . . . . ?
C55 C54 C53 C52 174.8(12) . . . . ?
C19 C18 C17 C16 177.2(12) . . . . ?
C32 C40 C39 N1 179.1(9) . . . . ?
C32 C40 C39 C35 -2.5(14) . . . . ?
C1 N3 C12 C4 1.6(14) . . . . ?
C1 N3 C12 C11 -179.9(9) . . . . ?
C21 C22 C23 C24 -1.1(19) . . . . ?
C6 C7 C8 C9 179.4(11) . . . . ?
C6 C7 C11 N4 -177.7(9) . . . . ?
C6 C7 C11 C12 -0.8(15) . . . . ?
C13 C18 C17 C16 3.1(18) . . . . ?
C13 C14 C15 C16 -5(2) . . . . ?
C8 C7 C6 C5 -177.9(11) . . . . ?
C8 C7 C11 N4 -0.6(15) . . . . ?
C8 C7 C11 C12 176.3(10) . . . . ?
C35 C34 C33 C32 1.9(17) . . . . ?
C31 C30 C29 N2 1.4(16) . . . . ?
C31 C32 C33 C34 178.7(11) . . . . ?
C34 C35 C36 C37 -178.4(11) . . . . ?
C11 N4 C10 C9 -2.6(17) . . . . ?
C11 C7 C6 C5 -1.0(16) . . . . ?
C11 C7 C8 C9 2.5(17) . . . . ?
C10 N4 C11 C7 0.7(14) . . . . ?
C10 N4 C11 C12 -176.4(9) . . . . ?
C43 C42 C41 S1 -177.5(9) . . . . ?
C43 C42 C41 C46 -0.3(15) . . . . ?
C28 O8 C27 O3 3.0(13) . . . . ?
C28 O8 C27 C26 -175.3(8) . . . . ?
C24 C25 C26 C27 177.5(10) . . . . ?
C24 C25 C26 C21 -3.0(16) . . . . ?
C50 C51 C52 C53 -1(2) . . . . ?
C36 C35 C34 C33 179.1(11) . . . . ?
C36 C37 C38 N1 8(2) . . . . ?
C38 N1 C39 C40 -178.8(10) . . . . ?
C38 N1 C39 C35 2.9(15) . . . . ?
C38 C37 C36 C35 -5.3(19) . . . . ?
C18 C13 C14 C15 6.6(19) . . . . ?
C18 C17 C16 C15 -2(2) . . . . ?
C33 C32 C31 C30 176.3(10) . . . . ?
C14 C13 C18 C19 -179.4(10) . . . . ?
C14 C13 C18 C17 -5.2(15) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C51 C50 C49 S2 -178.1(10) . . . . ?
C51 C50 C49 C54 -0.2(18) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C49 C54 C53 C52 -2(2) . . . . ?
C56 O7 C55 O6 7.2(19) . . . . ?
C56 O7 C55 C54 -176.8(11) . . . . ?
C20 O2 C19 O1 7.2(17) . . . . ?
C20 O2 C19 C18 -177.4(11) . . . . ?
C53 C54 C49 S2 179.1(10) . . . . ?
C53 C54 C49 C50 1.2(17) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41(2)
2 0.59(2)
