# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_in-2nonheating_autored
_database_code_depnum_ccdc_archive 'CCDC 2334707'
loop_
_audit_author_name
_audit_author_address
'RAJESH PRATAP'
;BANARAS HINDU UNIVERSITY VARANASI  UTTAR PRADESH  INDIA 
India
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
rprao7446@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H29 In N2 O6 S6'
_chemical_formula_sum            'C39 H29 In N2 O6 S6'
_chemical_formula_weight         928.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In C H O N S'
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'
In In -0.7276 1.3100 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.9278(2)
_cell_length_b                   9.4920(2)
_cell_length_c                   19.0268(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.401(2)
_cell_angle_gamma                90
_cell_volume                     1957.14(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12150
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.4860
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71107
_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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23670
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.068
_diffrn_reflns_theta_min         2.402
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -28.00   0.50    2.96    --  -11.14 -62.00   1.00  102
  2  ω      7.00  50.00   0.50    2.96    --  -11.14  62.00 139.00   86
  3  ω     -6.00  65.00   0.50    2.96    --   11.77  62.00 139.00  142
  4  ω    -50.00 -11.00   0.50    2.96    --   11.77 -62.00   1.00   78
  5  ω    -26.00  16.00   0.50    2.96    --  -11.14 -99.00 150.00   84
  6  ω     -8.00  18.00   0.50    2.96    --  -11.14 -99.00-120.00   52
  7  ω    -26.00  35.00   0.50    2.96    --  -11.14  38.00 150.00  122
  8  ω    -22.00  12.00   0.50    2.96    --  -11.14 -99.00  60.00   68
  9  ω     -7.00  23.00   0.50    2.96    --  -11.14 -99.00 -30.00   60
 10  ω    -24.00   1.00   0.50    2.96    --  -11.14 -62.00   1.00   50
 11  ω      9.00  59.00   0.50    2.96    --   11.77-125.00  30.00  100
 12  ω     14.00  59.00   0.50    2.96    --   11.77-125.00-120.00   90
 13  ω    -17.00  13.00   0.50    2.96    --   11.77 -99.00 -30.00   60
 14  ω    -54.00 -28.00   0.50    2.96    --   11.77 -19.00 150.00   52
 15  ω    -20.00   5.00   0.50    2.96    --   11.77 -19.00 150.00   50
 16  ω     14.00  40.00   0.50    2.96    --   11.77-125.00  60.00   52
 17  ω    -49.00 -23.00   0.50    2.96    --   11.77 -38.00  90.00   52
 18  ω      1.00  26.00   0.50    2.96    --   11.77  19.00 -90.00   50
 19  ω    -27.00   3.00   0.50    2.96    --   11.77 -19.00-150.00   60
 20  ω     41.00  76.00   0.50    2.96    --   11.77  19.00 -90.00   70
 21  ω     -9.00  34.00   0.50    2.96    --   11.77 -99.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0391154000
_diffrn_orient_matrix_UB_12      -0.0179472000
_diffrn_orient_matrix_UB_13      0.0314170000
_diffrn_orient_matrix_UB_21      0.0299910000
_diffrn_orient_matrix_UB_22      -0.0508521000
_diffrn_orient_matrix_UB_23      -0.0190872000
_diffrn_orient_matrix_UB_31      0.0430647000
_diffrn_orient_matrix_UB_32      0.0517299000
_diffrn_orient_matrix_UB_33      -0.0078684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.757
_reflns_number_gt                6371
_reflns_number_total             7385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.037
_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)+(0.0159P)²+0.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid body (RIGU) restrains
 C28, C27, C29, C30, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C32(H32A,H32B), C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C30(H30), C8(H8), C39(H39), C37(H37), C35(H35),
 C26(H26), C9(H9), C28(H28), C10(H10), C1(H1), C21(H21), C5(H5), C38(H38),
 C27(H27), C36(H36), C20(H20), C18(H18), C29(H29), C19(H19), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In1 In -0.33316(4) -0.29469(4) -0.45825(3) 0.03704(11) Uani 1 1 d . . . . .
S3 S -0.70177(17) -0.6189(2) -0.48229(12) 0.0652(6) Uani 1 1 d . . . . .
S1 S -0.27808(19) -0.60990(19) -0.66880(10) 0.0594(6) Uani 1 1 d . . . . .
S2 S -0.1576(2) -0.5355(2) -0.79503(11) 0.0691(6) Uani 1 1 d . . . . .
S5 S 0.01245(18) -0.6278(2) -0.33888(11) 0.0637(6) Uani 1 1 d . . . . .
S4 S -0.95843(19) -0.5478(2) -0.54340(14) 0.0791(7) Uani 1 1 d . . . . .
S6 S -0.1136(2) -0.5391(2) -0.21607(13) 0.0797(7) Uani 1 1 d . . . . .
O4 O -0.4883(4) -0.4536(4) -0.4390(2) 0.0462(11) Uani 1 1 d . . . . .
N2 N -0.3622(6) -0.2191(6) -0.3472(3) 0.0400(16) Uani 1 1 d . . . . .
O6 O -0.1280(5) -0.2763(6) -0.4215(3) 0.0532(16) Uani 1 1 d . . . . .
O2 O -0.3232(5) -0.4656(5) -0.5453(3) 0.0679(16) Uani 1 1 d . . . . .
O1 O -0.2708(6) -0.2540(7) -0.5679(3) 0.0656(17) Uani 1 1 d . . . . .
C12 C -0.3593(7) 0.0089(8) -0.3985(4) 0.0425(19) Uani 1 1 d . . . . .
O3 O -0.5339(5) -0.2672(6) -0.5047(3) 0.0545(16) Uani 1 1 d . . . . .
N1 N -0.3423(7) -0.0539(4) -0.4602(4) 0.0391(11) Uani 1 1 d . . . . .
O5 O -0.2191(4) -0.4690(5) -0.3947(2) 0.0554(13) Uani 1 1 d . . . . .
C11 C -0.3685(6) -0.0776(7) -0.3376(4) 0.0416(16) Uani 1 1 d . . . . .
C4 C -0.3689(7) 0.1573(8) -0.3911(5) 0.052(2) Uani 1 1 d . . . . .
C22 C -0.5630(6) -0.3825(8) -0.4788(4) 0.0455(17) Uani 1 1 d . . . . .
C13 C -0.2849(7) -0.3778(9) -0.5856(4) 0.0491(19) Uani 1 1 d . . . . .
C23 C -0.6940(6) -0.4328(7) -0.4984(4) 0.0502(18) Uani 1 1 d . . . . .
H23A H -0.720824 -0.413391 -0.548066 0.060 Uiso 1 1 calc R U . . .
H23B H -0.748356 -0.383146 -0.470408 0.060 Uiso 1 1 calc R U . . .
C2 C -0.3448(8) 0.1751(8) -0.5128(5) 0.064(3) Uani 1 1 d . . . . .
H2 H -0.341403 0.228775 -0.553397 0.076 Uiso 1 1 calc R U . . .
C3 C -0.3596(8) 0.2379(8) -0.4519(6) 0.070(3) Uani 1 1 d . . . . .
H3 H -0.363706 0.335612 -0.449700 0.084 Uiso 1 1 calc R U . . .
C7 C -0.3855(7) -0.0169(9) -0.2723(4) 0.0530(19) Uani 1 1 d . . . . .
C25 C -0.8718(6) -0.8149(7) -0.5182(3) 0.0432(16) Uani 1 1 d . . . . .
C32 C -0.0031(6) -0.4418(8) -0.3527(4) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.008573 -0.395411 -0.306896 0.077 Uiso 1 1 calc R U . . .
H32B H 0.062353 -0.410324 -0.378866 0.077 Uiso 1 1 calc R U . . .
C6 C -0.3920(8) 0.1322(10) -0.2670(5) 0.071(2) Uani 1 1 d . . . . .
H6 H -0.402148 0.172931 -0.223718 0.085 Uiso 1 1 calc R U . . .
C24 C -0.8511(6) -0.6608(7) -0.5171(3) 0.0461(17) Uani 1 1 d . . . . .
C31 C -0.1251(7) -0.3950(8) -0.3920(4) 0.0470(17) Uani 1 1 d . . . . .
C30 C -0.9871(7) -0.8703(8) -0.5087(4) 0.066(2) Uani 1 1 d . . . . .
H30 H -1.051150 -0.809898 -0.501202 0.079 Uiso 1 1 calc R U . . .
C16 C -0.2124(6) -0.8064(7) -0.7565(4) 0.0470(17) Uani 1 1 d . . . . .
C8 C -0.3926(7) -0.1082(10) -0.2160(4) 0.062(2) Uani 1 1 d . . . . .
H8 H -0.403023 -0.072335 -0.171644 0.074 Uiso 1 1 calc R U . . .
C14 C -0.2509(7) -0.4249(7) -0.6566(4) 0.0503(18) Uani 1 1 d . . . . .
H14A H -0.164473 -0.404668 -0.658940 0.060 Uiso 1 1 calc R U . . .
H14B H -0.299606 -0.373142 -0.694286 0.060 Uiso 1 1 calc R U . . .
C39 C -0.0611(7) -0.8572(9) -0.1765(4) 0.062(2) Uani 1 1 d . . . . .
H39 H -0.065475 -0.791362 -0.140758 0.075 Uiso 1 1 calc R U . . .
C37 C -0.0559(8) -1.0970(11) -0.2124(7) 0.084(3) Uani 1 1 d . . . . .
H37 H -0.056552 -1.192250 -0.201101 0.100 Uiso 1 1 calc R U . . .
C35 C -0.0546(7) -0.9151(9) -0.2972(4) 0.063(2) Uani 1 1 d . . . . .
H35 H -0.053633 -0.888834 -0.344221 0.076 Uiso 1 1 calc R U . . .
C33 C -0.0579(6) -0.6604(8) -0.2638(4) 0.0525(18) Uani 1 1 d . . . . .
C26 C -0.7810(6) -0.9100(7) -0.5293(3) 0.0504(17) Uani 1 1 d . . . . .
H26 H -0.703308 -0.876114 -0.535735 0.061 Uiso 1 1 calc R U . . .
C34 C -0.0577(6) -0.8115(8) -0.2464(4) 0.0490(18) Uani 1 1 d . . . . .
C9 C -0.3846(7) -0.2495(9) -0.2253(4) 0.064(2) Uani 1 1 d . . . . .
H9 H -0.389028 -0.310842 -0.187588 0.077 Uiso 1 1 calc R U . . .
C28 C -0.9143(9) -1.1046(9) -0.5210(4) 0.074(2) Uani 1 1 d . . . . .
H28 H -0.928430 -1.201230 -0.521354 0.089 Uiso 1 1 calc R U . . .
C10 C -0.3696(6) -0.3014(8) -0.2922(4) 0.0540(19) Uani 1 1 d . . . . .
H10 H -0.364559 -0.398323 -0.298200 0.065 Uiso 1 1 calc R U . . .
C1 C -0.3342(7) 0.0278(9) -0.5157(5) 0.056(2) Uani 1 1 d . . . . .
H1 H -0.321020 -0.013821 -0.558308 0.067 Uiso 1 1 calc R U . . .
C21 C -0.2061(7) -0.9018(8) -0.7015(4) 0.063(2) Uani 1 1 d . . . . .
H21 H -0.201478 -0.869345 -0.655136 0.076 Uiso 1 1 calc R U . . .
C5 C -0.3839(7) 0.2152(8) -0.3232(5) 0.069(2) Uani 1 1 d . . . . .
H5 H -0.388092 0.312484 -0.318032 0.083 Uiso 1 1 calc R U . . .
C38 C -0.0579(8) -0.9978(11) -0.1607(6) 0.078(3) Uani 1 1 d . . . . .
H38 H -0.057020 -1.026267 -0.113852 0.093 Uiso 1 1 calc R U . . .
C27 C -0.8009(7) -1.0540(8) -0.5313(4) 0.063(2) Uani 1 1 d . . . . .
H27 H -0.738034 -1.115474 -0.539533 0.076 Uiso 1 1 calc R U . . .
C36 C -0.0530(8) -1.0562(10) -0.2802(6) 0.080(3) Uani 1 1 d . . . . .
H36 H -0.049928 -1.123478 -0.315480 0.096 Uiso 1 1 calc R U . . .
C15 C -0.2118(6) -0.6503(7) -0.7434(3) 0.0476(17) Uani 1 1 d . . . . .
C20 C -0.2064(8) -1.0437(9) -0.7143(5) 0.074(2) Uani 1 1 d . . . . .
H20 H -0.202217 -1.106440 -0.676462 0.089 Uiso 1 1 calc R U . . .
C18 C -0.2164(9) -1.0007(10) -0.8367(5) 0.086(3) Uani 1 1 d . . . . .
H18 H -0.219159 -1.033764 -0.882932 0.103 Uiso 1 1 calc R U . . .
C29 C -1.0064(8) -1.0146(9) -0.5102(5) 0.079(3) Uani 1 1 d . . . . .
H29 H -1.083508 -1.050079 -0.503721 0.095 Uiso 1 1 calc R U . . .
C19 C -0.2129(8) -1.0945(10) -0.7819(6) 0.080(3) Uani 1 1 d . . . . .
H19 H -0.214944 -1.190943 -0.790515 0.096 Uiso 1 1 calc R U . . .
C17 C -0.2159(8) -0.8577(9) -0.8242(4) 0.074(2) Uani 1 1 d . . . . .
H17 H -0.218025 -0.795193 -0.861994 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In1 O4 2.333(4) . ?
In1 N2 2.291(6) . ?
In1 O6 2.268(5) . ?
In1 O2 2.331(5) . ?
In1 O1 2.309(6) . ?
In1 O3 2.272(6) . ?
In1 N1 2.288(4) . ?
In1 O5 2.316(4) . ?
In1 C22 2.627(7) . ?
In1 C13 2.665(7) . ?
In1 C31 2.632(7) . ?
S3 C23 1.797(7) . ?
S3 C24 1.727(7) . ?
S1 C14 1.791(7) . ?
S1 C15 1.718(6) . ?
S2 C15 1.629(7) . ?
S5 C32 1.790(7) . ?
S5 C33 1.734(7) . ?
S4 C24 1.620(7) . ?
S6 C33 1.632(7) . ?
O4 C22 1.239(8) . ?
N2 C11 1.358(8) . ?
N2 C10 1.318(8) . ?
O6 C31 1.257(8) . ?
O2 C13 1.241(8) . ?
O1 C13 1.226(9) . ?
C12 N1 1.351(9) . ?
C12 C11 1.434(10) . ?
C12 C4 1.421(10) . ?
O3 C22 1.257(8) . ?
N1 C1 1.322(10) . ?
O5 C31 1.240(7) . ?
C11 C7 1.403(9) . ?
C4 C3 1.402(13) . ?
C4 C5 1.432(11) . ?
C22 C23 1.510(9) . ?
C13 C14 1.514(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.331(13) . ?
C2 C1 1.404(10) . ?
C3 H3 0.9300 . ?
C7 C6 1.421(10) . ?
C7 C8 1.388(10) . ?
C25 C24 1.480(8) . ?
C25 C30 1.399(9) . ?
C25 C26 1.378(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.509(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.341(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(10) . ?
C16 C21 1.378(9) . ?
C16 C15 1.503(9) . ?
C16 C17 1.373(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C34 1.404(10) . ?
C39 C38 1.368(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.365(12) . ?
C37 C36 1.351(12) . ?
C35 H35 0.9300 . ?
C35 C34 1.382(9) . ?
C35 C36 1.377(11) . ?
C33 C34 1.472(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.367(10) . ?
C28 C29 1.356(10) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.368(10) . ?
C5 H5 0.9300 . ?
C38 H38 0.9300 . ?
C27 H27 0.9300 . ?
C36 H36 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.368(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(12) . ?
C18 C17 1.378(10) . ?
C29 H29 0.9300 . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?

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
O4 In1 C22 28.14(17) . . ?
O4 In1 C13 100.6(2) . . ?
O4 In1 C31 106.9(2) . . ?
N2 In1 O4 82.44(18) . . ?
N2 In1 O2 153.88(19) . . ?
N2 In1 O1 150.8(2) . . ?
N2 In1 O5 82.6(2) . . ?
N2 In1 C22 89.6(2) . . ?
N2 In1 C13 176.5(2) . . ?
N2 In1 C31 83.4(2) . . ?
O6 In1 O4 135.32(18) . . ?
O6 In1 N2 86.6(2) . . ?
O6 In1 O2 97.9(2) . . ?
O6 In1 O1 82.6(2) . . ?
O6 In1 O3 167.92(15) . . ?
O6 In1 N1 88.1(2) . . ?
O6 In1 O5 56.62(18) . . ?
O6 In1 C22 163.5(2) . . ?
O6 In1 C13 90.0(2) . . ?
O6 In1 C31 28.52(19) . . ?
O2 In1 O4 76.28(17) . . ?
O2 In1 C22 78.7(2) . . ?
O2 In1 C13 27.74(19) . . ?
O2 In1 C31 88.4(2) . . ?
O1 In1 O4 123.67(19) . . ?
O1 In1 O2 55.10(19) . . ?
O1 In1 O5 112.93(19) . . ?
O1 In1 C22 107.8(2) . . ?
O1 In1 C13 27.4(2) . . ?
O1 In1 C31 99.0(2) . . ?
O3 In1 O4 56.66(17) . . ?
O3 In1 N2 94.6(2) . . ?
O3 In1 O2 86.3(2) . . ?
O3 In1 O1 90.7(2) . . ?
O3 In1 N1 80.9(2) . . ?
O3 In1 O5 135.45(19) . . ?
O3 In1 C22 28.57(19) . . ?
O3 In1 C13 88.5(2) . . ?
O3 In1 C31 163.5(2) . . ?
N1 In1 O4 128.1(2) . . ?
N1 In1 N2 72.0(3) . . ?
N1 In1 O2 133.6(2) . . ?
N1 In1 O1 80.5(3) . . ?
N1 In1 O5 137.9(2) . . ?
N1 In1 C22 106.0(2) . . ?
N1 In1 C13 107.1(3) . . ?
N1 In1 C31 113.7(2) . . ?
O5 In1 O4 79.01(16) . . ?
O5 In1 O2 78.63(17) . . ?
O5 In1 C22 106.9(2) . . ?
O5 In1 C13 96.2(2) . . ?
O5 In1 C31 28.11(17) . . ?
C22 In1 C13 93.9(2) . . ?
C22 In1 C31 135.0(2) . . ?
C31 In1 C13 93.9(2) . . ?
C24 S3 C23 102.9(3) . . ?
C15 S1 C14 104.2(3) . . ?
C33 S5 C32 104.7(4) . . ?
C22 O4 In1 89.2(4) . . ?
C11 N2 In1 116.7(5) . . ?
C10 N2 In1 125.3(5) . . ?
C10 N2 C11 118.0(7) . . ?
C31 O6 In1 92.0(5) . . ?
C13 O2 In1 91.3(5) . . ?
C13 O1 In1 92.7(5) . . ?
N1 C12 C11 118.8(6) . . ?
N1 C12 C4 123.0(7) . . ?
C4 C12 C11 118.3(7) . . ?
C22 O3 In1 91.6(5) . . ?
C12 N1 In1 115.9(5) . . ?
C1 N1 In1 126.3(6) . . ?
C1 N1 C12 117.8(5) . . ?
C31 O5 In1 90.3(4) . . ?
N2 C11 C12 116.6(6) . . ?
N2 C11 C7 122.6(7) . . ?
C7 C11 C12 120.8(7) . . ?
C12 C4 C5 119.3(8) . . ?
C3 C4 C12 116.4(8) . . ?
C3 C4 C5 124.3(8) . . ?
O4 C22 In1 62.6(3) . . ?
O4 C22 O3 122.2(7) . . ?
O4 C22 C23 120.5(6) . . ?
O3 C22 In1 59.8(4) . . ?
O3 C22 C23 117.3(7) . . ?
C23 C22 In1 174.3(5) . . ?
O2 C13 In1 61.0(4) . . ?
O2 C13 C14 119.6(7) . . ?
O1 C13 In1 59.9(4) . . ?
O1 C13 O2 120.9(7) . . ?
O1 C13 C14 119.5(7) . . ?
C14 C13 In1 177.2(5) . . ?
S3 C23 H23A 109.8 . . ?
S3 C23 H23B 109.8 . . ?
C22 C23 S3 109.5(5) . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.8 . . ?
C11 C7 C6 119.0(7) . . ?
C8 C7 C11 117.1(7) . . ?
C8 C7 C6 123.9(7) . . ?
C30 C25 C24 120.5(6) . . ?
C26 C25 C24 122.6(6) . . ?
C26 C25 C30 116.9(6) . . ?
S5 C32 H32A 108.5 . . ?
S5 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C31 C32 S5 115.1(5) . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(8) . . ?
C5 C6 H6 119.3 . . ?
S4 C24 S3 125.3(4) . . ?
C25 C24 S3 111.6(5) . . ?
C25 C24 S4 123.2(5) . . ?
O6 C31 In1 59.4(4) . . ?
O6 C31 C32 117.1(7) . . ?
O5 C31 In1 61.6(4) . . ?
O5 C31 O6 121.1(7) . . ?
O5 C31 C32 121.9(7) . . ?
C32 C31 In1 175.9(5) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(8) . . ?
C29 C30 H30 119.8 . . ?
C21 C16 C15 121.6(6) . . ?
C17 C16 C21 118.2(7) . . ?
C17 C16 C15 120.2(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 H8 119.8 . . ?
S1 C14 H14A 109.6 . . ?
S1 C14 H14B 109.6 . . ?
C13 C14 S1 110.5(5) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C34 120.5(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(9) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C36 C35 C34 121.9(8) . . ?
S6 C33 S5 124.7(5) . . ?
C34 C33 S5 111.8(5) . . ?
C34 C33 S6 123.5(6) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.5(7) . . ?
C27 C26 H26 118.8 . . ?
C39 C34 C33 121.0(7) . . ?
C35 C34 C39 116.6(7) . . ?
C35 C34 C33 122.4(7) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(7) . . ?
C10 C9 H9 120.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.3(8) . . ?
N2 C10 C9 122.9(7) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N1 C1 C2 122.6(8) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(8) . . ?
C20 C21 H21 119.6 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(8) . . ?
C6 C5 H5 119.3 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.1(9) . . ?
C37 C38 H38 119.5 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(8) . . ?
C28 C27 H27 120.5 . . ?
C37 C36 C35 120.1(9) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
S2 C15 S1 125.0(4) . . ?
C16 C15 S1 111.3(5) . . ?
C16 C15 S2 123.7(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(8) . . ?
C19 C20 H20 119.6 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(8) . . ?
C28 C29 H29 119.6 . . ?
C20 C19 C18 118.8(9) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C16 C17 C18 120.7(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O4 C22 O3 -5.1(7) . . . . ?
In1 O4 C22 C23 174.5(6) . . . . ?
In1 N2 C11 C12 1.4(8) . . . . ?
In1 N2 C11 C7 -179.7(5) . . . . ?
In1 N2 C10 C9 178.5(5) . . . . ?
In1 O6 C31 O5 1.6(7) . . . . ?
In1 O6 C31 C32 -177.5(6) . . . . ?
In1 O2 C13 O1 -1.0(8) . . . . ?
In1 O2 C13 C14 176.9(6) . . . . ?
In1 O1 C13 O2 1.0(8) . . . . ?
In1 O1 C13 C14 -176.8(6) . . . . ?
In1 O3 C22 O4 5.2(7) . . . . ?
In1 O3 C22 C23 -174.4(5) . . . . ?
In1 N1 C1 C2 177.9(6) . . . . ?
In1 O5 C31 O6 -1.6(7) . . . . ?
In1 O5 C31 C32 177.5(6) . . . . ?
S5 C32 C31 O6 -159.0(6) . . . . ?
S5 C32 C31 O5 21.8(10) . . . . ?
S5 C33 C34 C39 153.5(6) . . . . ?
S5 C33 C34 C35 -26.7(9) . . . . ?
S6 C33 C34 C39 -24.5(10) . . . . ?
S6 C33 C34 C35 155.3(6) . . . . ?
O4 C22 C23 S3 -19.2(8) . . . . ?
N2 C11 C7 C6 -179.5(7) . . . . ?
N2 C11 C7 C8 1.6(10) . . . . ?
O2 C13 C14 S1 1.3(9) . . . . ?
O1 C13 C14 S1 179.1(6) . . . . ?
C12 N1 C1 C2 -1.2(13) . . . . ?
C12 C11 C7 C6 -0.7(10) . . . . ?
C12 C11 C7 C8 -179.6(6) . . . . ?
C12 C4 C3 C2 1.2(14) . . . . ?
C12 C4 C5 C6 -1.7(12) . . . . ?
O3 C22 C23 S3 160.4(5) . . . . ?
N1 C12 C11 N2 -1.5(10) . . . . ?
N1 C12 C11 C7 179.6(7) . . . . ?
N1 C12 C4 C3 -0.2(12) . . . . ?
N1 C12 C4 C5 -178.5(7) . . . . ?
C11 N2 C10 C9 0.6(11) . . . . ?
C11 C12 N1 In1 0.8(9) . . . . ?
C11 C12 N1 C1 179.9(6) . . . . ?
C11 C12 C4 C3 -179.9(7) . . . . ?
C11 C12 C4 C5 1.8(11) . . . . ?
C11 C7 C6 C5 0.8(12) . . . . ?
C11 C7 C8 C9 -0.6(11) . . . . ?
C4 C12 N1 In1 -179.0(6) . . . . ?
C4 C12 N1 C1 0.2(13) . . . . ?
C4 C12 C11 N2 178.3(6) . . . . ?
C4 C12 C11 C7 -0.6(10) . . . . ?
C23 S3 C24 S4 -9.9(5) . . . . ?
C23 S3 C24 C25 172.0(5) . . . . ?
C3 C4 C5 C6 -179.9(9) . . . . ?
C3 C2 C1 N1 2.2(14) . . . . ?
C7 C6 C5 C4 0.3(13) . . . . ?
C7 C8 C9 C10 -0.3(12) . . . . ?
C25 C30 C29 C28 0.0(13) . . . . ?
C25 C26 C27 C28 -0.9(11) . . . . ?
C32 S5 C33 S6 -4.3(6) . . . . ?
C32 S5 C33 C34 177.7(5) . . . . ?
C6 C7 C8 C9 -179.5(7) . . . . ?
C24 S3 C23 C22 -173.1(5) . . . . ?
C24 C25 C30 C29 179.6(7) . . . . ?
C24 C25 C26 C27 -179.1(6) . . . . ?
C30 C25 C24 S3 147.1(6) . . . . ?
C30 C25 C24 S4 -31.1(9) . . . . ?
C30 C25 C26 C27 0.2(10) . . . . ?
C16 C21 C20 C19 0.1(13) . . . . ?
C8 C7 C6 C5 179.7(8) . . . . ?
C8 C9 C10 N2 0.3(12) . . . . ?
C14 S1 C15 S2 -8.3(6) . . . . ?
C14 S1 C15 C16 173.0(5) . . . . ?
C33 S5 C32 C31 -83.2(6) . . . . ?
C26 C25 C24 S3 -33.7(7) . . . . ?
C26 C25 C24 S4 148.1(6) . . . . ?
C26 C25 C30 C29 0.3(11) . . . . ?
C34 C39 C38 C37 -2.4(14) . . . . ?
C34 C35 C36 C37 0.8(13) . . . . ?
C10 N2 C11 C12 179.6(6) . . . . ?
C10 N2 C11 C7 -1.6(10) . . . . ?
C1 C2 C3 C4 -2.2(15) . . . . ?
C21 C16 C15 S1 -30.3(8) . . . . ?
C21 C16 C15 S2 151.0(6) . . . . ?
C21 C16 C17 C18 1.7(12) . . . . ?
C21 C20 C19 C18 1.4(14) . . . . ?
C5 C4 C3 C2 179.5(8) . . . . ?
C38 C39 C34 C35 1.8(12) . . . . ?
C38 C39 C34 C33 -178.4(7) . . . . ?
C38 C37 C36 C35 -1.3(14) . . . . ?
C27 C28 C29 C30 -0.7(13) . . . . ?
C36 C37 C38 C39 2.2(14) . . . . ?
C36 C35 C34 C39 -1.0(11) . . . . ?
C36 C35 C34 C33 179.2(7) . . . . ?
C15 S1 C14 C13 -170.4(5) . . . . ?
C15 C16 C21 C20 -179.8(7) . . . . ?
C15 C16 C17 C18 179.9(8) . . . . ?
C29 C28 C27 C26 1.1(12) . . . . ?
C19 C18 C17 C16 -0.2(14) . . . . ?
C17 C16 C21 C20 -1.6(12) . . . . ?
C17 C16 C15 S1 151.5(6) . . . . ?
C17 C16 C15 S2 -27.2(10) . . . . ?
C17 C18 C19 C20 -1.3(15) . . . . ?


_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 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.841
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2405398'
loop_
_audit_author_name
_audit_author_address
'RAJESH PRATAP'
;BANARAS HINDU UNIVERSITY VARANASI  UTTAR PRADESH  INDIA 
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 In N2 Na O5 S2'
_chemical_formula_weight         492.20

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'
Na Na 0.0362 0.0249 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7350(3)
_cell_length_b                   7.94580(10)
_cell_length_c                   14.7384(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.678(2)
_cell_angle_gamma                90
_cell_volume                     1723.99(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20180
_cell_measurement_theta_min      2.7610
_cell_measurement_theta_max      26.7460

_exptl_crystal_description       block
_exptl_crystal_colour            'yellowish oreange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    1.666
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36996
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         27.056
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3676
_reflns_number_gt                3230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.9262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3676
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.14568(18) 0.5894(3) 0.31429(19) 0.0302(6) Uani 1 1 d . . . . .
C10 C 0.34039(19) 1.1129(3) 0.4684(2) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.11180(19) 1.1356(4) 0.1398(2) 0.0352(6) Uani 1 1 d . . . . .
C9 C 0.40283(18) 1.1374(3) 0.4143(2) 0.0334(6) Uani 1 1 d . . . . .
C8 C 0.4823(2) 1.2300(4) 0.4509(2) 0.0476(8) Uani 1 1 d . . . . .
H8 H 0.496075 1.287485 0.509295 0.057 Uiso 1 1 calc R U . . .
C14 C 0.21275(19) 0.9775(4) 0.4746(2) 0.0400(7) Uani 1 1 d . . . . .
H14 H 0.162968 0.908061 0.445469 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2260(2) 1.0412(4) 0.5656(2) 0.0482(8) Uani 1 1 d . . . . .
H13 H 0.186912 1.012885 0.597958 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3552(2) 1.1838(4) 0.5582(2) 0.0476(8) Uani 1 1 d . . . . .
H11 H 0.403913 1.256429 0.585454 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4373(2) 1.0664(4) 0.2795(2) 0.0435(7) Uani 1 1 d . . . . .
H5 H 0.421374 1.012052 0.219918 0.052 Uiso 1 1 calc R U . . .
C2 C 0.23835(19) 0.5068(4) 0.3488(2) 0.0429(7) Uani 1 1 d . . . . .
H2A H 0.233720 0.403972 0.311888 0.051 Uiso 1 1 calc R U . . .
H2B H 0.252390 0.474266 0.416006 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5185(2) 1.1533(4) 0.3135(3) 0.0518(9) Uani 1 1 d . . . . .
H6 H 0.557246 1.155476 0.278259 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5406(2) 1.2362(5) 0.4001(3) 0.0577(9) Uani 1 1 d . . . . .
H7 H 0.594689 1.296347 0.424446 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2979(2) 1.1468(4) 0.6073(2) 0.0546(9) Uani 1 1 d . . . . .
H12 H 0.307745 1.193056 0.668186 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1348(2) 1.0329(4) 0.0642(2) 0.0469(8) Uani 1 1 d . . . . .
H4A H 0.144294 1.110885 0.017985 0.056 Uiso 1 1 calc R U . . .
H4B H 0.082094 0.965302 0.029128 0.056 Uiso 1 1 calc R U . . .
N1 N 0.38076(15) 1.0575(3) 0.32918(17) 0.0338(5) Uani 1 1 d . . . . .
O1 O 0.0075(2) 0.1354(4) 0.4126(2) 0.0750(9) Uani 1 1 d . . . . .
H1 H -0.011669 0.038550 0.404158 0.113 Uiso 1 1 calc R U . . .
In1 In 0.24929(2) 0.88998(2) 0.27814(2) 0.02892(8) Uani 1 1 d . . . . .
S1 S 0.33389(5) 0.62499(9) 0.34165(6) 0.04078(19) Uani 1 1 d . . . . .
S2 S 0.23119(6) 0.89552(10) 0.10533(6) 0.0474(2) Uani 1 1 d . . . . .
Na1 Na 0.02677(7) 0.23395(13) 0.27032(8) 0.0363(3) Uani 1 1 d . . . . .
O4 O 0.14915(13) 1.0992(2) 0.22952(14) 0.0355(5) Uani 1 1 d . . . . .
O3 O 0.13718(11) 0.7455(2) 0.29285(14) 0.0331(4) Uani 1 1 d . . . . .
O2 O 0.07978(13) 0.5010(2) 0.30936(15) 0.0399(5) Uani 1 1 d . . . . .
O5 O 0.05582(14) 1.2510(3) 0.11003(14) 0.0468(5) Uani 1 1 d . . . . .
N2 N 0.26869(14) 1.0117(3) 0.42656(15) 0.0313(5) Uani 1 1 d . . . . .
H002 H -0.013(3) 0.209(6) 0.444(4) 0.12(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O2 1.233(3) . ?
C1 O3 1.275(3) . ?
C1 C2 1.514(4) . ?
C1 Na1 2.801(3) 2 ?
C10 N2 1.345(3) . ?
C10 C11 1.381(4) . ?
C10 C9 1.480(4) . ?
C3 O5 1.239(3) . ?
C3 O4 1.277(3) . ?
C3 C4 1.524(4) . ?
C3 Na1 2.815(3) 1_565 ?
C9 N1 1.338(4) . ?
C9 C8 1.386(4) . ?
C8 C7 1.375(5) . ?
C8 H8 0.9300 . ?
C14 N2 1.338(3) . ?
C14 C13 1.379(4) . ?
C14 H14 0.9300 . ?
C13 C12 1.367(5) . ?
C13 H13 0.9300 . ?
C11 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C5 N1 1.339(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C2 S1 1.807(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 C7 1.368(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C4 S2 1.791(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 In1 2.349(2) . ?
O1 Na1 2.356(3) . ?
O1 H1 0.8200 . ?
O1 H002 0.88(5) . ?
In1 O3 2.1790(17) . ?
In1 O4 2.2276(18) . ?
In1 N2 2.312(2) . ?
In1 S2 2.4613(8) . ?
In1 S1 2.4903(7) . ?
Na1 O2 2.279(2) . ?
Na1 O3 2.4154(19) 2_545 ?
Na1 O4 2.457(2) 1_545 ?
Na1 O2 2.495(2) 2_545 ?
Na1 O5 2.563(2) 1_545 ?
Na1 Na1 4.0615(4) 2 ?
Na1 Na1 4.0616(4) 2_545 ?

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
O2 C1 O3 121.8(2) . . ?
O2 C1 C2 117.6(2) . . ?
O3 C1 C2 120.6(2) . . ?
O2 C1 Na1 62.93(15) . 2 ?
O3 C1 Na1 59.37(13) . 2 ?
C2 C1 Na1 173.7(2) . 2 ?
N2 C10 C11 120.9(3) . . ?
N2 C10 C9 116.2(2) . . ?
C11 C10 C9 122.9(3) . . ?
O5 C3 O4 122.9(3) . . ?
O5 C3 C4 117.4(3) . . ?
O4 C3 C4 119.7(3) . . ?
O5 C3 Na1 65.55(15) . 1_565 ?
O4 C3 Na1 60.69(14) . 1_565 ?
C4 C3 Na1 160.3(2) . 1_565 ?
N1 C9 C8 121.1(3) . . ?
N1 C9 C10 116.1(2) . . ?
C8 C9 C10 122.7(3) . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N2 C14 C13 122.5(3) . . ?
N2 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C5 C6 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C2 S1 118.5(2) . . ?
C1 C2 H2A 107.7 . . ?
S1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
S1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C3 C4 S2 118.0(2) . . ?
C3 C4 H4A 107.8 . . ?
S2 C4 H4A 107.8 . . ?
C3 C4 H4B 107.8 . . ?
S2 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
C9 N1 C5 119.0(3) . . ?
C9 N1 In1 118.47(18) . . ?
C5 N1 In1 122.3(2) . . ?
Na1 O1 H1 109.5 . . ?
Na1 O1 H002 116(3) . . ?
H1 O1 H002 121.5 . . ?
O3 In1 O4 85.40(7) . . ?
O3 In1 N2 88.13(7) . . ?
O4 In1 N2 80.45(7) . . ?
O3 In1 N1 156.80(8) . . ?
O4 In1 N1 97.07(8) . . ?
N2 In1 N1 69.68(8) . . ?
O3 In1 S2 108.09(5) . . ?
O4 In1 S2 81.00(5) . . ?
N2 In1 S2 154.19(6) . . ?
N1 In1 S2 95.07(6) . . ?
O3 In1 S1 82.01(5) . . ?
O4 In1 S1 167.25(5) . . ?
N2 In1 S1 97.11(6) . . ?
N1 In1 S1 93.75(6) . . ?
S2 In1 S1 104.79(3) . . ?
C2 S1 In1 96.68(9) . . ?
C4 S2 In1 97.83(10) . . ?
O2 Na1 O1 103.62(10) . . ?
O2 Na1 O3 107.94(8) . 2_545 ?
O1 Na1 O3 84.27(9) . 2_545 ?
O2 Na1 O4 102.66(8) . 1_545 ?
O1 Na1 O4 115.56(11) . 1_545 ?
O3 Na1 O4 138.16(8) 2_545 1_545 ?
O2 Na1 O2 159.23(7) . 2_545 ?
O1 Na1 O2 84.04(9) . 2_545 ?
O3 Na1 O2 52.98(6) 2_545 2_545 ?
O4 Na1 O2 90.91(7) 1_545 2_545 ?
O2 Na1 O5 90.86(8) . 1_545 ?
O1 Na1 O5 163.47(11) . 1_545 ?
O3 Na1 O5 99.00(7) 2_545 1_545 ?
O4 Na1 O5 52.20(6) 1_545 1_545 ?
O2 Na1 O5 85.08(7) 2_545 1_545 ?
O2 Na1 C1 134.82(8) . 2_545 ?
O1 Na1 C1 81.44(9) . 2_545 ?
O3 Na1 C1 27.01(6) 2_545 2_545 ?
O4 Na1 C1 115.60(8) 1_545 2_545 ?
O2 Na1 C1 26.11(6) 2_545 2_545 ?
O5 Na1 C1 94.09(8) 1_545 2_545 ?
O2 Na1 C3 102.20(8) . 1_545 ?
O1 Na1 C3 139.27(12) . 1_545 ?
O3 Na1 C3 116.60(8) 2_545 1_545 ?
O4 Na1 C3 26.95(7) 1_545 1_545 ?
O2 Na1 C3 82.80(8) 2_545 1_545 ?
O5 Na1 C3 26.11(7) 1_545 1_545 ?
C1 Na1 C3 101.61(9) 2_545 1_545 ?
O2 Na1 Na1 33.34(5) . 2 ?
O1 Na1 Na1 111.79(10) . 2 ?
O3 Na1 Na1 76.61(6) 2_545 2 ?
O4 Na1 Na1 122.00(6) 1_545 2 ?
O2 Na1 Na1 125.89(6) 2_545 2 ?
O5 Na1 Na1 84.70(6) 1_545 2 ?
C1 Na1 Na1 102.56(7) 2_545 2 ?
C3 Na1 Na1 107.14(7) 1_545 2 ?
O2 Na1 Na1 170.64(8) . 2_545 ?
O1 Na1 Na1 73.80(9) . 2_545 ?
O3 Na1 Na1 80.94(6) 2_545 2_545 ?
O4 Na1 Na1 71.17(5) 1_545 2_545 ?
O2 Na1 Na1 30.12(5) 2_545 2_545 ?
O5 Na1 Na1 90.63(6) 1_545 2_545 ?
C1 Na1 Na1 54.23(6) 2_545 2_545 ?
C3 Na1 Na1 75.61(6) 1_545 2_545 ?
Na1 Na1 Na1 156.01(6) 2 2_545 ?
C3 O4 In1 121.12(17) . . ?
C3 O4 Na1 92.36(16) . 1_565 ?
In1 O4 Na1 140.64(9) . 1_565 ?
C1 O3 In1 121.30(16) . . ?
C1 O3 Na1 93.61(15) . 2 ?
In1 O3 Na1 140.68(9) . 2 ?
C1 O2 Na1 140.40(18) . . ?
C1 O2 Na1 90.96(16) . 2 ?
Na1 O2 Na1 116.54(8) . 2 ?
C3 O5 Na1 88.33(17) . 1_565 ?
C14 N2 C10 118.8(2) . . ?
C14 N2 In1 121.60(18) . . ?
C10 N2 In1 119.53(18) . . ?

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
N2 C10 C9 N1 0.7(3) . . . . ?
C11 C10 C9 N1 178.4(3) . . . . ?
N2 C10 C9 C8 -176.1(3) . . . . ?
C11 C10 C9 C8 1.6(4) . . . . ?
N1 C9 C8 C7 -1.8(4) . . . . ?
C10 C9 C8 C7 174.8(3) . . . . ?
N2 C14 C13 C12 1.7(5) . . . . ?
N2 C10 C11 C12 2.1(5) . . . . ?
C9 C10 C11 C12 -175.6(3) . . . . ?
O2 C1 C2 S1 171.9(2) . . . . ?
O3 C1 C2 S1 -9.2(4) . . . . ?
N1 C5 C6 C7 -1.5(5) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C9 C8 C7 C6 1.1(5) . . . . ?
C14 C13 C12 C11 -1.1(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
O5 C3 C4 S2 167.5(2) . . . . ?
O4 C3 C4 S2 -13.3(4) . . . . ?
Na1 C3 C4 S2 -98.7(6) 1_565 . . . ?
C8 C9 N1 C5 0.8(4) . . . . ?
C10 C9 N1 C5 -176.1(2) . . . . ?
C8 C9 N1 In1 176.2(2) . . . . ?
C10 C9 N1 In1 -0.6(3) . . . . ?
C6 C5 N1 C9 0.9(4) . . . . ?
C6 C5 N1 In1 -174.4(2) . . . . ?
C1 C2 S1 In1 2.5(2) . . . . ?
C3 C4 S2 In1 16.1(3) . . . . ?
O5 C3 O4 In1 180.0(2) . . . . ?
C4 C3 O4 In1 0.9(4) . . . . ?
Na1 C3 O4 In1 158.24(18) 1_565 . . . ?
O5 C3 O4 Na1 21.8(3) . . . 1_565 ?
C4 C3 O4 Na1 -157.3(2) . . . 1_565 ?
O2 C1 O3 In1 -169.50(19) . . . . ?
C2 C1 O3 In1 11.7(3) . . . . ?
Na1 C1 O3 In1 -161.00(18) 2 . . . ?
O2 C1 O3 Na1 -8.5(3) . . . 2 ?
C2 C1 O3 Na1 172.7(2) . . . 2 ?
O3 C1 O2 Na1 144.4(2) . . . . ?
C2 C1 O2 Na1 -36.8(4) . . . . ?
Na1 C1 O2 Na1 136.2(3) 2 . . . ?
O3 C1 O2 Na1 8.2(3) . . . 2 ?
C2 C1 O2 Na1 -172.9(2) . . . 2 ?
O4 C3 O5 Na1 -20.8(3) . . . 1_565 ?
C4 C3 O5 Na1 158.3(2) . . . 1_565 ?
C13 C14 N2 C10 -0.4(4) . . . . ?
C13 C14 N2 In1 176.2(2) . . . . ?
C11 C10 N2 C14 -1.5(4) . . . . ?
C9 C10 N2 C14 176.3(2) . . . . ?
C11 C10 N2 In1 -178.2(2) . . . . ?
C9 C10 N2 In1 -0.4(3) . . . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.085



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_in-3_autored
_database_code_depnum_ccdc_archive 'CCDC 2405392'
loop_
_audit_author_name
_audit_author_address
'RAJESH PRATAP'
;BANARAS HINDU UNIVERSITY VARANASI  UTTAR PRADESH  INDIA 
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
rprao7446@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C37 H29 In N2 O6 S6)'
_chemical_formula_sum            'C74 H58 In2 N4 O12 S12'
_chemical_formula_weight         1809.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Sn'
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'
In In -0.7276 1.3100 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.2437(6)
_cell_length_b                   17.5038(3)
_cell_length_c                   14.8073(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7320.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20825
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      26.8590
_cell_measurement_theta_min      2.4370
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60759
_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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54672
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.064
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   3.00   0.50    4.56    --  -11.14 -17.00   0.00   64
  2  ω      0.00  51.00   0.50    4.56    --   11.77-110.00-128.00  102
  3  ω    -53.00  -5.00   0.50    4.56    --   11.77 -17.00   0.00   96
  4  ω     16.00  49.00   0.50    4.56    --   11.77-128.00 151.00   66
  5  ω    -26.00  13.00   0.50    4.56    --  -11.14 -99.00 -90.00   78
  6  ω    -73.00 -29.00   0.50    4.56    --  -11.14 -38.00 150.00   88
  7  ω    -26.00  23.00   0.50    4.56    --  -11.14 -99.00  30.00   98
  8  ω    -57.00 -21.00   0.50    4.56    --   11.77 -77.00 -90.00   72
  9  ω     47.00  72.00   0.50    4.56    --   11.77  38.00  30.00   50
 10  ω      1.00  28.00   0.50    4.56    --   11.77  38.00  30.00   54
 11  ω    -19.00  41.00   0.50    4.56    --   11.77 -99.00 150.00  120
 12  ω     -1.00  24.00   0.50    4.56    --   11.77  77.00 -60.00   50
 13  ω    -52.00 -23.00   0.50    4.56    --   11.77 -19.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0009794000
_diffrn_orient_matrix_UB_12      0.0247807000
_diffrn_orient_matrix_UB_13      0.0075903000
_diffrn_orient_matrix_UB_21      0.0086150000
_diffrn_orient_matrix_UB_22      0.0037710000
_diffrn_orient_matrix_UB_23      -0.0462572000
_diffrn_orient_matrix_UB_31      -0.0395930000
_diffrn_orient_matrix_UB_32      0.0014506000
_diffrn_orient_matrix_UB_33      -0.0098648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                9988
_reflns_number_total             14672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Flack x determined using 3449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.317(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14672
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.042
_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)+(0.0541P)²+14.1861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B), C48(H48A,H48B), C20(H20A,H20B), C57(H57A,H57B),
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C67(H67), C44(H44), C37(H37), C72(H72), C27(H27),
 C14(H14), C71(H71), C46(H46), C64(H64), C31(H31), C36(H36), C42(H42), C51(H51),
  C73(H73), C68(H68), C23(H23), C53(H53), C45(H45), C43(H43), C54(H54), C8(H8),
 C34(H34), C15(H15), C17(H17), C26(H26), C74(H74), C9(H9), C6(H6), C52(H52),
 C55(H55), C30(H30), C63(H63), C16(H16), C18(H18), C5(H5), C65(H65), C35(H35),
 C60(H60), C66(H66), C25(H25), C24(H24), C62(H62), C7(H7), C61(H61)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In01 In 0.37755(2) 0.95377(5) 0.49486(5) 0.0226(2) Uani 1 1 d . . . . .
In02 In 0.38456(2) 0.45452(5) 0.50026(5) 0.0238(2) Uani 1 1 d . . . . .
S3 S 0.37293(11) 0.81699(19) 0.8027(2) 0.0241(7) Uani 1 1 d . . . . .
S1 S 0.23443(10) 1.13424(18) 0.5721(2) 0.0292(7) Uani 1 1 d . . . . .
S2 S 0.26700(11) 1.04887(19) 0.7365(2) 0.0353(8) Uani 1 1 d . . . . .
S5 S 0.51834(10) 1.13034(15) 0.4171(2) 0.0298(6) Uani 1 1 d . . . . .
S11 S 0.52640(10) 0.63540(15) 0.4306(2) 0.0297(6) Uani 1 1 d . . . . .
S9 S 0.37806(11) 0.3189(2) 0.1900(3) 0.0320(8) Uani 1 1 d . . . . .
S6 S 0.49244(11) 1.05063(17) 0.2453(2) 0.0359(7) Uani 1 1 d . . . . .
S12 S 0.48719(11) 0.54845(16) 0.2745(2) 0.0341(7) Uani 1 1 d . . . . .
S10 S 0.34228(14) 0.4026(2) 0.0288(3) 0.0429(9) Uani 1 1 d . . . . .
S4 S 0.34085(14) 0.9023(2) 0.9657(3) 0.0450(10) Uani 1 1 d . . . . .
S8 S 0.26652(12) 0.5476(2) 0.2661(3) 0.0456(9) Uani 1 1 d . . . . .
S7 S 0.23797(12) 0.6315(2) 0.4335(3) 0.0419(9) Uani 1 1 d . . . . .
O8 O 0.4384(2) 0.5574(4) 0.5019(7) 0.0270(17) Uani 1 1 d . . . . .
O2 O 0.2998(2) 0.9422(4) 0.5097(7) 0.028(2) Uani 1 1 d . . . . .
O4 O 0.3781(3) 0.8696(6) 0.6165(6) 0.029(2) Uani 1 1 d . . . . .
O5 O 0.4306(3) 1.0542(4) 0.4777(6) 0.028(2) Uani 1 1 d . . . . .
O3 O 0.3808(3) 0.9930(5) 0.6399(7) 0.031(2) Uani 1 1 d . . . . .
O1 O 0.3238(2) 1.0615(4) 0.4974(7) 0.0274(17) Uani 1 1 d . . . . .
O7 O 0.4642(3) 0.4397(4) 0.4864(6) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.4567(3) 0.9353(4) 0.4800(6) 0.029(2) Uani 1 1 d . . . . .
O11 O 0.3060(2) 0.4415(4) 0.4954(7) 0.0293(18) Uani 1 1 d . . . . .
O12 O 0.3293(3) 0.5608(4) 0.5033(7) 0.036(2) Uani 1 1 d . . . . .
O10 O 0.3809(3) 0.4913(6) 0.3565(7) 0.030(2) Uani 1 1 d . . . . .
O9 O 0.3824(3) 0.3680(6) 0.3772(6) 0.030(2) Uani 1 1 d . . . . .
C29 C 0.3816(4) 0.7051(7) 0.4079(10) 0.025(3) Uani 1 1 d . . . . .
H29 H 0.382648 0.657481 0.438698 0.030 Uiso 1 1 calc R U . . .
N1 N 0.3727(3) 0.9796(7) 0.3435(8) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.3761(3) 0.8398(6) 0.4157(8) 0.021(2) Uani 1 1 d . . . . .
N4 N 0.3839(3) 0.3409(6) 0.5768(8) 0.026(3) Uani 1 1 d . . . . .
C28 C 0.3782(4) 0.7719(8) 0.4547(10) 0.026(3) Uani 1 1 d . . . . .
H28 H 0.377298 0.769523 0.518800 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3734(4) 0.9221(7) 0.2845(10) 0.025(3) Uani 1 1 d . . . . .
C67 C 0.3816(4) 0.2073(7) 0.6796(10) 0.025(3) Uani 1 1 d . . . . .
H67 H 0.381351 0.162086 0.715081 0.031 Uiso 1 1 calc R U . . .
N3 N 0.3825(3) 0.4830(7) 0.6499(8) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.3774(4) 0.9241(9) 0.6694(10) 0.027(3) Uani 1 1 d . . . . .
C32 C 0.3770(4) 0.8427(8) 0.3244(9) 0.024(3) Uani 1 1 d . . . . .
C44 C 0.2394(4) 0.8419(8) 0.1893(10) 0.039(4) Uani 1 1 d . . . . .
H44 H 0.236540 0.889990 0.159992 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3689(4) 1.0524(7) 0.3126(9) 0.028(3) Uani 1 1 d . . . . .
H37 H 0.367477 1.093208 0.354890 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5039(4) 1.2061(6) 0.2640(8) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.5030(4) 1.1297(7) 0.3027(8) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.2913(4) 1.0133(6) 0.5103(8) 0.022(2) Uani 1 1 d . . . . .
C72 C 0.3686(4) 0.5101(8) 0.8310(10) 0.034(3) Uani 1 1 d . . . . .
H72 H 0.363261 0.519866 0.893292 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4883(4) 1.2690(7) 0.3144(9) 0.029(3) Uani 1 1 d . . . . .
H27 H 0.475041 1.260910 0.372613 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4081(4) 0.7072(7) 0.9467(9) 0.033(3) Uani 1 1 d . . . . .
H14 H 0.427358 0.719153 0.896040 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5043(4) 0.6293(7) 0.3210(8) 0.026(3) Uani 1 1 d . . . . .
C71 C 0.3717(4) 0.4375(9) 0.8005(9) 0.030(3) Uani 1 1 d . . . . .
H71 H 0.368952 0.396238 0.841893 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2464(5) 0.7024(7) 0.2748(12) 0.040(4) Uani 1 1 d . . . . .
C47 C 0.3793(4) 0.4252(8) 0.3285(9) 0.019(3) Uani 1 1 d . . . . .
C46 C 0.2594(5) 0.7698(8) 0.3229(11) 0.038(4) Uani 1 1 d . . . . .
H46 H 0.270631 0.767483 0.383309 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3703(4) 0.9166(7) 0.7690(9) 0.026(3) Uani 1 1 d . . . . .
H11A H 0.339201 0.938319 0.785947 0.031 Uiso 1 1 calc R U . . .
H11B H 0.395206 0.945792 0.801094 0.031 Uiso 1 1 calc R U . . .
C64 C 0.5021(4) 0.7724(7) 0.3220(9) 0.030(3) Uani 1 1 d . . . . .
H64 H 0.504288 0.771980 0.386046 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3813(3) 0.7794(7) 0.2720(9) 0.023(3) Uani 1 1 d . . . . .
H31 H 0.382923 0.783425 0.208062 0.027 Uiso 1 1 calc R U . . .
C56 C 0.4713(4) 0.5117(6) 0.4877(7) 0.024(2) Uani 1 1 d . . . . .
C38 C 0.2977(4) 0.5128(7) 0.4932(9) 0.030(3) Uani 1 1 d . . . . .
C13 C 0.3695(4) 0.7535(7) 0.9670(8) 0.024(3) Uani 1 1 d . . . . .
C40 C 0.2519(5) 0.6278(7) 0.3186(9) 0.034(3) Uani 1 1 d . . . . .
C36 C 0.3671(4) 1.0684(7) 0.2235(9) 0.027(3) Uani 1 1 d . . . . .
H36 H 0.364176 1.119694 0.203441 0.033 Uiso 1 1 calc R U . . .
C59 C 0.5018(4) 0.7043(6) 0.2751(8) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.2411(4) 1.0385(7) 0.5297(7) 0.024(3) Uani 1 1 d . . . . .
H2A H 0.227196 1.002755 0.574244 0.029 Uiso 1 1 calc R U . . .
H2B H 0.222479 1.033870 0.473337 0.029 Uiso 1 1 calc R U . . .
C48 C 0.3716(5) 0.4160(7) 0.2248(10) 0.034(3) Uani 1 1 d . . . . .
H48A H 0.394797 0.448078 0.192090 0.041 Uiso 1 1 calc R U . . .
H48B H 0.339453 0.434166 0.208898 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4633(4) 1.0066(6) 0.4704(7) 0.024(3) Uani 1 1 d . . . . .
C42 C 0.2320(5) 0.7048(7) 0.1897(11) 0.042(4) Uani 1 1 d . . . . .
H42 H 0.224387 0.658247 0.160053 0.050 Uiso 1 1 calc R U . . .
C69 C 0.3812(4) 0.3453(7) 0.6683(9) 0.023(3) Uani 1 1 d . . . . .
C51 C 0.3439(4) 0.2334(7) -0.0454(8) 0.030(3) Uani 1 1 d . . . . .
H51 H 0.318460 0.265959 -0.062001 0.036 Uiso 1 1 calc R U . . .
C73 C 0.3734(5) 0.5699(9) 0.7713(10) 0.041(4) Uani 1 1 d . . . . .
H73 H 0.372416 0.621280 0.792024 0.050 Uiso 1 1 calc R U . . .
C68 C 0.3802(4) 0.2772(8) 0.7198(10) 0.035(4) Uani 1 1 d . . . . .
H68 H 0.378602 0.280357 0.783748 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3603(4) 0.8247(7) 0.9159(8) 0.026(3) Uani 1 1 d . . . . .
C23 C 0.5207(4) 1.2179(7) 0.1774(9) 0.030(3) Uani 1 1 d . . . . .
H23 H 0.529230 1.175465 0.140912 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3894(5) 0.1206(8) -0.0697(10) 0.038(3) Uani 1 1 d . . . . .
H53 H 0.394736 0.074379 -0.101770 0.045 Uiso 1 1 calc R U . . .
C49 C 0.3639(4) 0.3258(7) 0.0766(9) 0.030(3) Uani 1 1 d . . . . .
C4 C 0.2476(5) 1.2020(6) 0.7305(10) 0.027(3) Uani 1 1 d . . . . .
C20 C 0.5139(4) 1.0327(6) 0.4525(8) 0.033(3) Uani 1 1 d . . . . .
H20A H 0.527901 0.999697 0.405241 0.039 Uiso 1 1 calc R U . . .
H20B H 0.532743 1.025856 0.508262 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2548(5) 0.8393(8) 0.2778(11) 0.043(4) Uani 1 1 d . . . . .
H45 H 0.262452 0.885429 0.308219 0.051 Uiso 1 1 calc R U . . .
C43 C 0.2276(5) 0.7743(8) 0.1412(10) 0.039(3) Uani 1 1 d . . . . .
H43 H 0.217411 0.775589 0.080099 0.047 Uiso 1 1 calc R U . . .
C54 C 0.4204(4) 0.1416(7) -0.0006(9) 0.036(3) Uani 1 1 d . . . . .
H54 H 0.447586 0.111546 0.012443 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3737(4) 0.2537(8) 0.0254(8) 0.025(3) Uani 1 1 d . . . . .
C8 C 0.2531(5) 1.3399(7) 0.7311(11) 0.042(4) Uani 1 1 d . . . . .
H8 H 0.260185 1.386092 0.700128 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3727(5) 0.9341(8) 0.1929(10) 0.031(3) Uani 1 1 d . . . . .
H34 H 0.374271 0.892478 0.151889 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4189(4) 0.6449(6) 0.9983(10) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.446219 0.615400 0.984869 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3520(5) 0.6684(7) 1.0915(9) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.331820 0.654411 1.140130 0.043 Uiso 1 1 calc R U . . .
C57 C 0.5215(4) 0.5396(6) 0.4711(8) 0.032(3) Uani 1 1 d . . . . .
H57A H 0.536745 0.505090 0.426753 0.038 Uiso 1 1 calc R U . . .
H57B H 0.539489 0.535434 0.528298 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4918(4) 1.3434(6) 0.2810(9) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.481255 1.385988 0.315389 0.043 Uiso 1 1 calc R U . . .
C74 C 0.3798(4) 0.5537(8) 0.6796(9) 0.032(3) Uani 1 1 d . . . . .
H74 H 0.382257 0.594735 0.637824 0.038 Uiso 1 1 calc R U . . .
C39 C 0.2466(4) 0.5373(6) 0.4782(10) 0.044(4) Uani 1 1 d . . . . .
H39A H 0.229679 0.533879 0.536606 0.052 Uiso 1 1 calc R U . . .
H39B H 0.231585 0.500319 0.436496 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2587(4) 1.2691(8) 0.6876(10) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.270234 1.267659 0.627348 0.040 Uiso 1 1 calc R U . . .
C70 C 0.3789(4) 0.4221(8) 0.7068(9) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.2262(4) 1.2762(8) 0.8618(10) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.214512 1.279004 0.921915 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3514(5) 0.1652(8) -0.0921(10) 0.042(4) Uani 1 1 d . . . . .
H52 H 0.330420 0.149985 -0.138816 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2513(4) 1.1263(7) 0.6840(9) 0.030(3) Uani 1 1 d . . . . .
C55 C 0.4107(4) 0.2075(6) 0.0489(9) 0.029(3) Uani 1 1 d . . . . .
H55 H 0.429940 0.220360 0.099291 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3834(4) 0.7079(8) 0.3144(11) 0.034(4) Uani 1 1 d . . . . .
H30 H 0.385955 0.662417 0.279823 0.041 Uiso 1 1 calc R U . . .
C63 C 0.4992(4) 0.8421(7) 0.2762(9) 0.035(3) Uani 1 1 d . . . . .
H63 H 0.498396 0.888931 0.308689 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3898(5) 0.6243(8) 1.0709(11) 0.045(4) Uani 1 1 d . . . . .
H16 H 0.396526 0.579761 1.105237 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3425(5) 0.7342(8) 1.0417(9) 0.036(3) Uani 1 1 d . . . . .
H18 H 0.317031 0.766353 1.059259 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2310(4) 1.2044(7) 0.8209(9) 0.034(3) Uani 1 1 d . . . . .
H5 H 0.223319 1.158803 0.852574 0.040 Uiso 1 1 calc R U . . .
C65 C 0.3852(4) 0.2718(8) 0.5390(10) 0.030(3) Uani 1 1 d . . . . .
H65 H 0.387472 0.268624 0.475101 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3696(4) 1.0093(8) 0.1615(10) 0.035(3) Uani 1 1 d . . . . .
H35 H 0.369177 1.019695 0.098572 0.042 Uiso 1 1 calc R U . . .
C60 C 0.4996(5) 0.7062(7) 0.1807(9) 0.034(3) Uani 1 1 d . . . . .
H60 H 0.500156 0.659782 0.147544 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3834(4) 0.2032(7) 0.5885(12) 0.035(4) Uani 1 1 d . . . . .
H66 H 0.383405 0.155124 0.558639 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5113(4) 1.3527(8) 0.1955(9) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.515336 1.402885 0.172231 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5250(4) 1.2911(7) 0.1436(9) 0.041(3) Uani 1 1 d . . . . .
H24 H 0.537473 1.299052 0.084696 0.050 Uiso 1 1 calc R U . . .
C62 C 0.4975(5) 0.8419(7) 0.1847(9) 0.038(3) Uani 1 1 d . . . . .
H62 H 0.497028 0.889267 0.153405 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2376(5) 1.3416(8) 0.8184(11) 0.044(4) Uani 1 1 d . . . . .
H7 H 0.234728 1.389178 0.848825 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4964(5) 0.7745(7) 0.1355(9) 0.047(3) Uani 1 1 d . . . . .
H61 H 0.493627 0.775530 0.071545 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In01 O2 2.217(7) . ?
In01 O4 2.327(9) . ?
In01 O5 2.325(7) . ?
In01 O3 2.257(10) . ?
In01 O1 2.421(7) . ?
In01 O6 2.270(7) . ?
In01 N1 2.290(12) . ?
In01 N2 2.314(10) . ?
In01 C10 2.636(15) . ?
In01 C1 2.661(11) . ?
In01 C19 2.618(10) . ?
In02 O8 2.357(7) . ?
In02 O7 2.274(7) . ?
In02 O11 2.232(7) . ?
In02 O12 2.428(8) . ?
In02 O10 2.227(10) . ?
In02 O9 2.371(9) . ?
In02 N4 2.289(11) . ?
In02 N3 2.272(12) . ?
In02 C47 2.599(13) . ?
In02 C56 2.654(10) . ?
In02 C38 2.660(11) . ?
S3 C11 1.815(13) . ?
S3 C12 1.720(13) . ?
S1 C2 1.800(12) . ?
S1 C3 1.729(14) . ?
S2 C3 1.624(13) . ?
S5 C21 1.748(12) . ?
S5 C20 1.792(10) . ?
S11 C58 1.742(12) . ?
S11 C57 1.787(11) . ?
S9 C48 1.786(13) . ?
S9 C49 1.731(13) . ?
S6 C21 1.652(12) . ?
S12 C58 1.646(12) . ?
S10 C49 1.638(13) . ?
S4 C12 1.640(12) . ?
S8 C40 1.657(13) . ?
S7 C40 1.747(14) . ?
S7 C39 1.794(12) . ?
O8 C56 1.246(12) . ?
O2 C1 1.269(12) . ?
O4 C10 1.234(17) . ?
O5 C19 1.249(12) . ?
O3 C10 1.288(17) . ?
O1 C1 1.263(12) . ?
O7 C56 1.275(12) . ?
O6 C19 1.269(12) . ?
O11 C38 1.271(13) . ?
O12 C38 1.236(13) . ?
O10 C47 1.229(15) . ?
O9 C47 1.238(16) . ?
C29 H29 0.9500 . ?
C29 C28 1.363(18) . ?
C29 C30 1.39(2) . ?
N1 C33 1.332(18) . ?
N1 C37 1.359(16) . ?
N2 C28 1.324(17) . ?
N2 C32 1.353(16) . ?
N4 C69 1.360(16) . ?
N4 C65 1.333(17) . ?
C28 H28 0.9500 . ?
C33 C32 1.513(17) . ?
C33 C34 1.373(18) . ?
C67 H67 0.9500 . ?
C67 C68 1.361(18) . ?
C67 C66 1.35(2) . ?
N3 C74 1.317(17) . ?
N3 C70 1.363(18) . ?
C10 C11 1.494(19) . ?
C32 C31 1.360(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.38(2) . ?
C44 C43 1.420(19) . ?
C37 H37 0.9500 . ?
C37 C36 1.350(17) . ?
C22 C21 1.455(15) . ?
C22 C27 1.402(16) . ?
C22 C23 1.384(16) . ?
C1 C2 1.511(14) . ?
C72 H72 0.9500 . ?
C72 C71 1.352(18) . ?
C72 C73 1.377(19) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(16) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(16) . ?
C14 C15 1.365(16) . ?
C58 C59 1.481(15) . ?
C71 H71 0.9500 . ?
C71 C70 1.429(19) . ?
C41 C46 1.43(2) . ?
C41 C40 1.466(17) . ?
C41 C42 1.32(2) . ?
C47 C48 1.558(19) . ?
C46 H46 0.9500 . ?
C46 C45 1.393(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C64 H64 0.9500 . ?
C64 C59 1.380(16) . ?
C64 C63 1.398(17) . ?
C31 H31 0.9500 . ?
C31 C30 1.400(18) . ?
C56 C57 1.520(14) . ?
C38 C39 1.521(16) . ?
C13 C12 1.482(17) . ?
C13 C18 1.386(17) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(18) . ?
C59 C60 1.400(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C19 C20 1.523(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.418(17) . ?
C69 C68 1.414(18) . ?
C69 C70 1.461(18) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(17) . ?
C51 C52 1.395(17) . ?
C73 H73 0.9500 . ?
C73 C74 1.399(18) . ?
C68 H68 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.381(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(18) . ?
C53 C52 1.367(18) . ?
C49 C50 1.497(18) . ?
C4 C9 1.370(17) . ?
C4 C3 1.497(16) . ?
C4 C5 1.42(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.394(16) . ?
C50 C55 1.367(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(18) . ?
C8 C7 1.37(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(19) . ?
C17 H17 0.9500 . ?
C17 C16 1.352(19) . ?
C17 C18 1.394(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(18) . ?
C74 H74 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.403(16) . ?
C6 C7 1.353(19) . ?
C52 H52 0.9500 . ?
C55 H55 0.9500 . ?
C30 H30 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.356(16) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.408(19) . ?
C35 H35 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.372(16) . ?
C66 H66 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.380(17) . ?
C24 H24 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.388(17) . ?
C7 H7 0.9500 . ?
C61 H61 0.9500 . ?

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
O2 In01 O4 82.6(3) . . ?
O2 In01 O5 136.0(3) . . ?
O2 In01 O3 88.5(3) . . ?
O2 In01 O1 56.6(3) . . ?
O2 In01 O6 166.6(3) . . ?
O2 In01 N1 93.2(3) . . ?
O2 In01 N2 87.3(3) . . ?
O2 In01 C10 83.3(3) . . ?
O2 In01 C1 28.3(3) . . ?
O2 In01 C19 164.4(3) . . ?
O4 In01 O1 119.0(3) . . ?
O4 In01 C10 27.9(4) . . ?
O4 In01 C1 100.8(3) . . ?
O4 In01 C19 108.9(3) . . ?
O5 In01 O4 124.0(3) . . ?
O5 In01 O1 79.4(3) . . ?
O5 In01 C10 104.9(4) . . ?
O5 In01 C1 107.7(3) . . ?
O5 In01 C19 28.5(3) . . ?
O3 In01 O4 57.0(3) . . ?
O3 In01 O5 81.2(3) . . ?
O3 In01 O1 76.9(3) . . ?
O3 In01 O6 95.4(3) . . ?
O3 In01 N1 150.9(3) . . ?
O3 In01 N2 138.2(4) . . ?
O3 In01 C10 29.2(4) . . ?
O3 In01 C1 80.6(3) . . ?
O3 In01 C19 89.2(3) . . ?
O1 In01 C10 97.9(4) . . ?
O1 In01 C1 28.3(3) . . ?
O1 In01 C19 107.9(3) . . ?
O6 In01 O4 88.8(3) . . ?
O6 In01 O5 57.4(3) . . ?
O6 In01 O1 136.9(2) . . ?
O6 In01 N1 89.5(3) . . ?
O6 In01 N2 81.2(3) . . ?
O6 In01 C10 94.0(3) . . ?
O6 In01 C1 165.1(3) . . ?
O6 In01 C19 29.0(3) . . ?
N1 In01 O4 152.0(4) . . ?
N1 In01 O5 77.5(3) . . ?
N1 In01 O1 79.9(4) . . ?
N1 In01 N2 70.9(4) . . ?
N1 In01 C10 176.5(3) . . ?
N1 In01 C1 87.3(4) . . ?
N1 In01 C19 81.4(3) . . ?
N2 In01 O4 81.2(4) . . ?
N2 In01 O5 127.5(3) . . ?
N2 In01 O1 131.9(3) . . ?
N2 In01 C10 109.0(4) . . ?
N2 In01 C1 111.4(3) . . ?
N2 In01 C19 104.6(3) . . ?
C10 In01 C1 89.5(3) . . ?
C19 In01 C10 102.0(3) . . ?
C19 In01 C1 136.2(3) . . ?
O8 In02 O12 80.1(3) . . ?
O8 In02 O9 120.9(3) . . ?
O8 In02 C47 101.4(4) . . ?
O8 In02 C56 28.0(3) . . ?
O8 In02 C38 107.6(3) . . ?
O7 In02 O8 56.6(3) . . ?
O7 In02 O12 136.4(3) . . ?
O7 In02 O9 83.3(3) . . ?
O7 In02 N4 87.4(3) . . ?
O7 In02 C47 86.9(3) . . ?
O7 In02 C56 28.7(3) . . ?
O7 In02 C38 162.4(3) . . ?
O11 In02 O8 136.0(2) . . ?
O11 In02 O7 165.7(3) . . ?
O11 In02 O12 56.0(3) . . ?
O11 In02 O9 83.4(3) . . ?
O11 In02 N4 85.4(3) . . ?
O11 In02 N3 91.6(4) . . ?
O11 In02 C47 83.8(4) . . ?
O11 In02 C56 162.6(3) . . ?
O11 In02 C38 28.4(3) . . ?
O12 In02 C47 97.6(4) . . ?
O12 In02 C56 107.8(3) . . ?
O12 In02 C38 27.6(3) . . ?
O10 In02 O8 79.6(3) . . ?
O10 In02 O7 89.6(3) . . ?
O10 In02 O11 87.2(3) . . ?
O10 In02 O12 76.5(4) . . ?
O10 In02 O9 56.5(4) . . ?
O10 In02 N4 136.4(4) . . ?
O10 In02 N3 150.2(4) . . ?
O10 In02 C47 28.2(4) . . ?
O10 In02 C56 82.4(3) . . ?
O10 In02 C38 78.9(4) . . ?
O9 In02 O12 119.2(3) . . ?
O9 In02 C47 28.4(4) . . ?
O9 In02 C56 102.2(3) . . ?
O9 In02 C38 101.0(3) . . ?
N4 In02 O8 131.6(3) . . ?
N4 In02 O12 130.6(3) . . ?
N4 In02 O9 79.9(4) . . ?
N4 In02 C47 108.2(4) . . ?
N4 In02 C56 111.7(3) . . ?
N4 In02 C38 110.2(3) . . ?
N3 In02 O8 80.7(4) . . ?
N3 In02 O7 98.0(3) . . ?
N3 In02 O12 78.3(4) . . ?
N3 In02 O9 152.8(4) . . ?
N3 In02 N4 73.0(4) . . ?
N3 In02 C47 175.1(4) . . ?
N3 In02 C56 90.6(3) . . ?
N3 In02 C38 86.0(4) . . ?
C47 In02 C56 93.3(3) . . ?
C47 In02 C38 89.1(4) . . ?
C56 In02 C38 134.8(4) . . ?
C12 S3 C11 100.6(6) . . ?
C3 S1 C2 103.3(5) . . ?
C21 S5 C20 105.1(6) . . ?
C58 S11 C57 103.1(5) . . ?
C49 S9 C48 101.0(7) . . ?
C40 S7 C39 107.1(7) . . ?
C56 O8 In02 89.4(6) . . ?
C1 O2 In01 95.6(6) . . ?
C10 O4 In01 90.1(9) . . ?
C19 O5 In01 88.9(6) . . ?
C10 O3 In01 91.9(9) . . ?
C1 O1 In01 86.5(6) . . ?
C56 O7 In02 92.4(6) . . ?
C19 O6 In01 90.9(6) . . ?
C38 O11 In02 94.9(6) . . ?
C38 O12 In02 86.7(7) . . ?
C47 O10 In02 93.0(9) . . ?
C47 O9 In02 86.1(8) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(13) . . ?
C30 C29 H29 120.7 . . ?
C33 N1 In01 119.5(10) . . ?
C33 N1 C37 119.3(12) . . ?
C37 N1 In01 121.2(9) . . ?
C28 N2 In01 123.6(10) . . ?
C28 N2 C32 118.0(11) . . ?
C32 N2 In01 118.2(9) . . ?
C69 N4 In02 116.4(9) . . ?
C65 N4 In02 125.5(10) . . ?
C65 N4 C69 118.1(12) . . ?
C29 C28 H28 118.2 . . ?
N2 C28 C29 123.5(14) . . ?
N2 C28 H28 118.2 . . ?
N1 C33 C32 116.0(13) . . ?
N1 C33 C34 122.1(13) . . ?
C34 C33 C32 121.8(13) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.0(13) . . ?
C74 N3 In02 122.3(10) . . ?
C74 N3 C70 121.7(13) . . ?
C70 N3 In02 115.7(10) . . ?
O4 C10 In01 62.0(8) . . ?
O4 C10 O3 120.5(14) . . ?
O4 C10 C11 124.2(14) . . ?
O3 C10 In01 58.8(7) . . ?
O3 C10 C11 115.2(13) . . ?
C11 C10 In01 170.2(9) . . ?
N2 C32 C33 115.0(12) . . ?
N2 C32 C31 122.8(12) . . ?
C31 C32 C33 122.2(13) . . ?
C45 C44 H44 119.3 . . ?
C45 C44 C43 121.4(13) . . ?
C43 C44 H44 119.3 . . ?
N1 C37 H37 119.2 . . ?
C36 C37 N1 121.7(12) . . ?
C36 C37 H37 119.2 . . ?
C27 C22 C21 120.5(11) . . ?
C23 C22 C21 120.6(11) . . ?
C23 C22 C27 118.9(11) . . ?
S6 C21 S5 123.3(7) . . ?
C22 C21 S5 111.8(8) . . ?
C22 C21 S6 124.8(9) . . ?
O2 C1 In01 56.0(5) . . ?
O2 C1 C2 117.7(9) . . ?
O1 C1 In01 65.3(5) . . ?
O1 C1 O2 121.1(10) . . ?
O1 C1 C2 121.1(10) . . ?
C2 C1 In01 171.6(8) . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.6(13) . . ?
C73 C72 H72 120.2 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.5(12) . . ?
C26 C27 H27 119.3 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(13) . . ?
S12 C58 S11 123.2(7) . . ?
C59 C58 S11 113.0(8) . . ?
C59 C58 S12 123.8(9) . . ?
C72 C71 H71 119.6 . . ?
C72 C71 C70 120.7(13) . . ?
C70 C71 H71 119.6 . . ?
C46 C41 C40 119.2(14) . . ?
C42 C41 C46 121.9(13) . . ?
C42 C41 C40 118.8(13) . . ?
O10 C47 In02 58.8(7) . . ?
O10 C47 O9 124.3(12) . . ?
O10 C47 C48 115.7(12) . . ?
O9 C47 In02 65.5(7) . . ?
O9 C47 C48 120.0(12) . . ?
C48 C47 In02 172.8(9) . . ?
C41 C46 H46 121.4 . . ?
C45 C46 C41 117.3(14) . . ?
C45 C46 H46 121.4 . . ?
S3 C11 H11A 109.6 . . ?
S3 C11 H11B 109.6 . . ?
C10 C11 S3 110.4(10) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C59 C64 H64 119.7 . . ?
C59 C64 C63 120.6(12) . . ?
C63 C64 H64 119.7 . . ?
C32 C31 H31 120.8 . . ?
C32 C31 C30 118.4(13) . . ?
C30 C31 H31 120.8 . . ?
O8 C56 In02 62.6(6) . . ?
O8 C56 O7 121.3(10) . . ?
O8 C56 C57 121.2(10) . . ?
O7 C56 In02 58.9(5) . . ?
O7 C56 C57 117.5(9) . . ?
C57 C56 In02 173.8(8) . . ?
O11 C38 In02 56.7(5) . . ?
O11 C38 C39 117.1(9) . . ?
O12 C38 In02 65.7(6) . . ?
O12 C38 O11 122.0(10) . . ?
O12 C38 C39 120.8(11) . . ?
C39 C38 In02 171.4(9) . . ?
C14 C13 C12 121.2(12) . . ?
C18 C13 C14 117.6(12) . . ?
C18 C13 C12 121.1(12) . . ?
S8 C40 S7 122.9(8) . . ?
C41 C40 S8 125.0(11) . . ?
C41 C40 S7 111.9(10) . . ?
C37 C36 H36 120.3 . . ?
C37 C36 C35 119.5(12) . . ?
C35 C36 H36 120.3 . . ?
C64 C59 C58 122.3(11) . . ?
C64 C59 C60 118.8(11) . . ?
C60 C59 C58 118.9(11) . . ?
S1 C2 H2A 108.3 . . ?
S1 C2 H2B 108.3 . . ?
C1 C2 S1 115.8(8) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
S9 C48 H48A 109.3 . . ?
S9 C48 H48B 109.3 . . ?
C47 C48 S9 111.6(10) . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
O5 C19 In01 62.6(6) . . ?
O5 C19 O6 122.6(10) . . ?
O5 C19 C20 120.5(10) . . ?
O6 C19 In01 60.1(5) . . ?
O6 C19 C20 116.9(9) . . ?
C20 C19 In01 176.3(8) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.3(14) . . ?
C43 C42 H42 118.8 . . ?
N4 C69 C68 119.4(12) . . ?
N4 C69 C70 116.3(11) . . ?
C68 C69 C70 124.4(13) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(12) . . ?
C52 C51 H51 120.0 . . ?
C72 C73 H73 120.6 . . ?
C72 C73 C74 118.8(14) . . ?
C74 C73 H73 120.6 . . ?
C67 C68 C69 121.4(14) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
S4 C12 S3 125.0(8) . . ?
C13 C12 S3 113.3(9) . . ?
C13 C12 S4 121.7(9) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(12) . . ?
C24 C23 H23 119.8 . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.3(13) . . ?
S10 C49 S9 124.2(8) . . ?
C50 C49 S9 113.0(9) . . ?
C50 C49 S10 122.8(10) . . ?
C9 C4 C3 122.0(13) . . ?
C9 C4 C5 119.2(12) . . ?
C5 C4 C3 118.8(11) . . ?
S5 C20 H20A 108.8 . . ?
S5 C20 H20B 108.8 . . ?
C19 C20 S5 113.8(8) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C44 C45 C46 120.9(15) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C44 C43 H43 121.9 . . ?
C42 C43 C44 116.2(13) . . ?
C42 C43 H43 121.9 . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 118.7(11) . . ?
C55 C54 H54 120.7 . . ?
C51 C50 C49 119.1(11) . . ?
C55 C50 C51 120.2(12) . . ?
C55 C50 C49 120.7(11) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(14) . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.3(14) . . ?
C35 C34 H34 120.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(13) . . ?
C16 C15 H15 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(14) . . ?
C18 C17 H17 119.9 . . ?
S11 C57 H57A 108.4 . . ?
S11 C57 H57B 108.4 . . ?
C56 C57 S11 115.3(7) . . ?
C56 C57 H57A 108.4 . . ?
C56 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C27 C26 H26 121.3 . . ?
C25 C26 C27 117.4(12) . . ?
C25 C26 H26 121.3 . . ?
N3 C74 C73 121.5(14) . . ?
N3 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
S7 C39 H39A 108.2 . . ?
S7 C39 H39B 108.2 . . ?
C38 C39 S7 116.2(9) . . ?
C38 C39 H39A 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C4 C9 C8 121.2(14) . . ?
C4 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
N3 C70 C71 117.6(13) . . ?
N3 C70 C69 118.4(13) . . ?
C71 C70 C69 124.0(13) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 122.0(14) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(13) . . ?
C53 C52 H52 120.4 . . ?
S2 C3 S1 126.9(8) . . ?
C4 C3 S1 110.5(9) . . ?
C4 C3 S2 122.5(10) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 C54 120.4(12) . . ?
C50 C55 H55 119.8 . . ?
C29 C30 C31 118.6(13) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C64 C63 H63 120.5 . . ?
C62 C63 C64 119.0(12) . . ?
C62 C63 H63 120.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(14) . . ?
C17 C16 H16 120.3 . . ?
C13 C18 C17 121.2(13) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.7(12) . . ?
C6 C5 H5 121.1 . . ?
N4 C65 H65 118.2 . . ?
N4 C65 C66 123.7(14) . . ?
C66 C65 H65 118.2 . . ?
C36 C35 C34 119.1(13) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(12) . . ?
C61 C60 H60 119.6 . . ?
C67 C66 C65 118.4(13) . . ?
C67 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.8(12) . . ?
C24 C25 H25 119.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(13) . . ?
C25 C24 H24 120.1 . . ?
C63 C62 H62 119.0 . . ?
C63 C62 C61 121.9(12) . . ?
C61 C62 H62 119.0 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(13) . . ?
C6 C7 H7 119.7 . . ?
C60 C61 C62 118.8(12) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?

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
In01 O2 C1 O1 4.8(13) . . . . ?
In01 O2 C1 C2 -173.5(8) . . . . ?
In01 O4 C10 O3 -6.1(10) . . . . ?
In01 O4 C10 C11 171.1(10) . . . . ?
In01 O5 C19 O6 -4.5(11) . . . . ?
In01 O5 C19 C20 177.7(9) . . . . ?
In01 O3 C10 O4 6.3(10) . . . . ?
In01 O3 C10 C11 -171.1(9) . . . . ?
In01 O1 C1 O2 -4.4(12) . . . . ?
In01 O1 C1 C2 173.9(10) . . . . ?
In01 O6 C19 O5 4.6(11) . . . . ?
In01 O6 C19 C20 -177.5(9) . . . . ?
In01 N1 C33 C32 0.6(13) . . . . ?
In01 N1 C33 C34 -177.1(9) . . . . ?
In01 N1 C37 C36 178.5(9) . . . . ?
In01 N2 C28 C29 -173.9(8) . . . . ?
In01 N2 C32 C33 -6.6(11) . . . . ?
In01 N2 C32 C31 172.8(8) . . . . ?
In02 O8 C56 O7 -5.5(11) . . . . ?
In02 O8 C56 C57 174.5(9) . . . . ?
In02 O7 C56 O8 5.7(12) . . . . ?
In02 O7 C56 C57 -174.3(8) . . . . ?
In02 O11 C38 O12 -7.4(15) . . . . ?
In02 O11 C38 C39 173.0(11) . . . . ?
In02 O12 C38 O11 6.8(14) . . . . ?
In02 O12 C38 C39 -173.7(12) . . . . ?
In02 O10 C47 O9 -3.6(11) . . . . ?
In02 O10 C47 C48 174.6(9) . . . . ?
In02 O9 C47 O10 3.4(11) . . . . ?
In02 O9 C47 C48 -174.7(10) . . . . ?
In02 N4 C69 C68 179.5(8) . . . . ?
In02 N4 C69 C70 0.1(12) . . . . ?
In02 N4 C65 C66 -178.2(8) . . . . ?
In02 N3 C74 C73 173.0(10) . . . . ?
In02 N3 C70 C71 -172.6(8) . . . . ?
In02 N3 C70 C69 5.6(13) . . . . ?
S11 C58 C59 C64 -19.6(15) . . . . ?
S11 C58 C59 C60 159.8(10) . . . . ?
S9 C49 C50 C51 145.6(10) . . . . ?
S9 C49 C50 C55 -33.0(15) . . . . ?
S12 C58 C59 C64 159.4(10) . . . . ?
S12 C58 C59 C60 -21.1(17) . . . . ?
S10 C49 C50 C51 -34.6(16) . . . . ?
S10 C49 C50 C55 146.8(10) . . . . ?
O8 C56 C57 S11 -23.2(14) . . . . ?
O2 C1 C2 S1 157.2(9) . . . . ?
O4 C10 C11 S3 9.4(15) . . . . ?
O5 C19 C20 S5 -14.2(14) . . . . ?
O3 C10 C11 S3 -173.4(8) . . . . ?
O1 C1 C2 S1 -21.2(15) . . . . ?
O7 C56 C57 S11 156.8(9) . . . . ?
O6 C19 C20 S5 167.9(8) . . . . ?
O11 C38 C39 S7 -157.2(11) . . . . ?
O12 C38 C39 S7 23.2(19) . . . . ?
O10 C47 C48 S9 172.0(8) . . . . ?
O9 C47 C48 S9 -9.7(14) . . . . ?
N1 C33 C32 N2 3.9(14) . . . . ?
N1 C33 C32 C31 -175.4(10) . . . . ?
N1 C33 C34 C35 -2.1(19) . . . . ?
N1 C37 C36 C35 -0.5(19) . . . . ?
N2 C32 C31 C30 2.1(16) . . . . ?
N4 C69 C68 C67 -0.5(17) . . . . ?
N4 C69 C70 N3 -3.9(15) . . . . ?
N4 C69 C70 C71 174.2(11) . . . . ?
N4 C65 C66 C67 -2.0(18) . . . . ?
C28 C29 C30 C31 -0.4(17) . . . . ?
C28 N2 C32 C33 178.8(9) . . . . ?
C28 N2 C32 C31 -1.8(15) . . . . ?
C33 N1 C37 C36 -1.8(18) . . . . ?
C33 C32 C31 C30 -178.6(10) . . . . ?
C33 C34 C35 C36 -0.3(18) . . . . ?
C32 N2 C28 C29 0.4(15) . . . . ?
C32 C33 C34 C35 -179.7(10) . . . . ?
C32 C31 C30 C29 -0.9(16) . . . . ?
C37 N1 C33 C32 -179.1(10) . . . . ?
C37 N1 C33 C34 3.1(18) . . . . ?
C37 C36 C35 C34 1.6(18) . . . . ?
C22 C27 C26 C25 0.1(17) . . . . ?
C22 C23 C24 C25 -1.9(18) . . . . ?
C21 S5 C20 C19 -78.9(9) . . . . ?
C21 C22 C27 C26 175.6(10) . . . . ?
C21 C22 C23 C24 -174.7(11) . . . . ?
C72 C71 C70 N3 -0.1(18) . . . . ?
C72 C71 C70 C69 -178.2(11) . . . . ?
C72 C73 C74 N3 -2(2) . . . . ?
C27 C22 C21 S5 -37.9(13) . . . . ?
C27 C22 C21 S6 146.1(10) . . . . ?
C27 C22 C23 C24 4.4(18) . . . . ?
C27 C26 C25 C24 2.6(18) . . . . ?
C14 C13 C12 S3 37.5(14) . . . . ?
C14 C13 C12 S4 -141.5(10) . . . . ?
C14 C13 C18 C17 -3.6(18) . . . . ?
C14 C15 C16 C17 -2.5(19) . . . . ?
C58 S11 C57 C56 -70.0(9) . . . . ?
C58 C59 C60 C61 178.9(11) . . . . ?
C71 C72 C73 C74 2.0(19) . . . . ?
C41 C46 C45 C44 -1.4(18) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C46 C41 C40 S8 -145.9(11) . . . . ?
C46 C41 C40 S7 37.6(16) . . . . ?
C46 C41 C42 C43 -1(2) . . . . ?
C11 S3 C12 S4 11.0(10) . . . . ?
C11 S3 C12 C13 -168.0(8) . . . . ?
C64 C59 C60 C61 -2(2) . . . . ?
C64 C63 C62 C61 3(2) . . . . ?
C13 C14 C15 C16 2.9(18) . . . . ?
C40 S7 C39 C38 75.6(12) . . . . ?
C40 C41 C46 C45 178.2(12) . . . . ?
C40 C41 C42 C43 -177.3(12) . . . . ?
C59 C64 C63 C62 -1.9(19) . . . . ?
C59 C60 C61 C62 3(2) . . . . ?
C2 S1 C3 S2 -2.2(10) . . . . ?
C2 S1 C3 C4 -179.8(9) . . . . ?
C48 S9 C49 S10 -8.8(10) . . . . ?
C48 S9 C49 C50 171.0(9) . . . . ?
C42 C41 C46 C45 2(2) . . . . ?
C42 C41 C40 S8 30.3(19) . . . . ?
C42 C41 C40 S7 -146.2(12) . . . . ?
C69 N4 C65 C66 0.7(17) . . . . ?
C51 C50 C55 C54 3.2(18) . . . . ?
C73 C72 C71 C70 -1.2(18) . . . . ?
C68 C67 C66 C65 1.9(18) . . . . ?
C68 C69 C70 N3 176.8(10) . . . . ?
C68 C69 C70 C71 -5.2(18) . . . . ?
C12 S3 C11 C10 -176.4(8) . . . . ?
C12 C13 C18 C17 -178.1(11) . . . . ?
C23 C22 C21 S5 141.2(10) . . . . ?
C23 C22 C21 S6 -34.8(15) . . . . ?
C23 C22 C27 C26 -3.6(18) . . . . ?
C53 C54 C55 C50 -5.2(18) . . . . ?
C49 S9 C48 C47 176.3(8) . . . . ?
C49 C50 C55 C54 -178.2(11) . . . . ?
C20 S5 C21 S6 -5.2(9) . . . . ?
C20 S5 C21 C22 178.7(8) . . . . ?
C45 C44 C43 C42 0.9(18) . . . . ?
C43 C44 C45 C46 -0.1(18) . . . . ?
C54 C53 C52 C51 1(2) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C34 C33 C32 N2 -178.3(11) . . . . ?
C34 C33 C32 C31 2.3(17) . . . . ?
C15 C14 C13 C12 174.6(11) . . . . ?
C15 C14 C13 C18 0.2(18) . . . . ?
C57 S11 C58 S12 -2.9(9) . . . . ?
C57 S11 C58 C59 176.2(8) . . . . ?
C26 C25 C24 C23 -1.8(19) . . . . ?
C74 N3 C70 C71 0.5(16) . . . . ?
C74 N3 C70 C69 178.7(11) . . . . ?
C39 S7 C40 S8 3.7(11) . . . . ?
C39 S7 C40 C41 -179.7(10) . . . . ?
C9 C4 C3 S1 -36.8(15) . . . . ?
C9 C4 C3 S2 145.5(11) . . . . ?
C9 C4 C5 C6 0.6(18) . . . . ?
C9 C8 C7 C6 -2(2) . . . . ?
C70 N3 C74 C73 0.4(18) . . . . ?
C70 C69 C68 C67 178.8(11) . . . . ?
C52 C51 C50 C49 -177.8(12) . . . . ?
C52 C51 C50 C55 0.7(19) . . . . ?
C52 C53 C54 C55 3(2) . . . . ?
C3 S1 C2 C1 -76.8(9) . . . . ?
C3 C4 C9 C8 177.3(12) . . . . ?
C3 C4 C5 C6 -177.6(11) . . . . ?
C30 C29 C28 N2 0.7(17) . . . . ?
C63 C64 C59 C58 -179.3(10) . . . . ?
C63 C64 C59 C60 1(2) . . . . ?
C63 C62 C61 C60 -3(2) . . . . ?
C16 C17 C18 C13 4(2) . . . . ?
C18 C13 C12 S3 -148.2(10) . . . . ?
C18 C13 C12 S4 32.7(16) . . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C5 C4 C9 C8 -0.8(19) . . . . ?
C5 C4 C3 S1 141.4(10) . . . . ?
C5 C4 C3 S2 -36.3(16) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C65 N4 C69 C68 0.5(15) . . . . ?
C65 N4 C69 C70 -178.8(10) . . . . ?
C66 C67 C68 C69 -0.7(18) . . . . ?
C7 C8 C9 C4 2(2) . . . . ?
C7 C6 C5 C4 -1.1(19) . . . . ?


_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 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.774
