# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_SCTF-2
_database_code_depnum_ccdc_archive 'CCDC 1866411'
loop_
_audit_author_name
_audit_author_address
'Jiaxu Zhang'
;Soochow University
China
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2018-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SCIF-2
_chemical_formula_moiety         'C2 H2 In10 N3 S17, 5(C9 H17 N2)'
_chemical_formula_sum            'C47 H87 In10 N13 S17'
_chemical_formula_weight         2527.51
_chemical_melting_point          ?
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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.887(4)
_cell_length_b                   22.592(5)
_cell_length_c                   33.244(7)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     15687(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.376
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1803 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.7494.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9776
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            122997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.260
_diffrn_reflns_theta_max         23.260
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10300
_reflns_number_total             11246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0055P)²+55.8658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C014(H01,H), C016(H01A,H01B), C01A(H0AA,HA), C01B(H1AA,HB), C01C(H01M,H01N),
 C01D(H01C,H01D), C01E(H2AA,HC), C01F(H3AA,HD), C01G(H7AA,HE), C01H(H4AA,HF),
 C01K(H8AA,HG), C01L(H01E,H01F), C01M(H01O,H01P), C01N(H5AA,HH), C01O(H01Q,
 H01R), C01P(H01S,H01T), C01Q(H9AA,HI), C01R(H01G,H01H), C01T(H01U,H01V),
 C01U(H01W,H01X), C01V(H01Y,HJ), C01W(H6AA,HK), C01X(H01I,H01J), C01Y(H01Z,HL),
 C01Z(H01K,H01L), C020(H02E,H02F), C021(H02A,H02B), C022(H02G,H02H), C023(H02I,
 H02J), C024(H02K,H02L), C025(H02O,H02P), C026(H02C,H02D), C027(H02M,H02N),
 C028(H02Q,H02R), C029(H02S,H02T), C02A(H02U,H02V), C02C(H02W,H02X), C02D(H02Y,
 HM), C02E(H02Z,HN), C02F(H02,HO)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), N00U(H00U), N00V(H00V), N011(H011), N1I(H1I), C1W(H1W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.71172(2) 0.17907(2) 0.43696(2) 0.01055(8) Uani 1 1 d . . . . .
In1 In 0.54082(2) 0.80579(2) 0.80168(2) 0.01172(8) Uani 1 1 d . . . . .
C1 C 0.6249(3) 0.5398(3) 0.68017(17) 0.0398(18) Uani 1 1 d . . . . .
H1 H 0.649579 0.523425 0.658912 0.048 Uiso 1 1 calc R . . . .
N1 N 0.8549(2) 0.6274(2) 0.74059(13) 0.0246(11) Uani 1 1 d . . . . .
In02 In 0.69759(2) 0.73347(2) 0.85441(2) 0.01047(8) Uani 1 1 d . . . . .
In2 In 0.51780(2) 0.66895(2) 0.88231(2) 0.01107(8) Uani 1 1 d . . . . .
N2 N 0.6149(2) 0.0039(2) 0.35786(13) 0.0250(11) Uani 1 1 d . . . . .
H2 H 0.604067 -0.028683 0.370634 0.030 Uiso 1 1 calc R . . . .
In03 In 0.35750(2) 0.39805(2) 0.61244(2) 0.01066(8) Uani 1 1 d . . . . .
In04 In 0.55138(2) 0.19900(2) 0.51331(2) 0.01076(8) Uani 1 1 d . . . . .
In05 In 0.87731(2) 0.24060(2) 0.46660(2) 0.01101(8) Uani 1 1 d . . . . .
In06 In 0.59935(2) 0.65384(2) 0.78106(2) 0.01186(8) Uani 1 1 d . . . . .
In07 In 0.51104(2) 0.44993(2) 0.65973(2) 0.01241(8) Uani 1 1 d . . . . .
In09 In 0.53669(2) 0.33073(2) 0.58408(2) 0.01092(8) Uani 1 1 d . . . . .
S00B S 0.80365(6) 0.75839(6) 0.87652(4) 0.0134(3) Uani 1 1 d . . . . .
S00C S 0.60369(6) 0.14893(6) 0.45669(3) 0.0124(3) Uani 1 1 d . . . . .
S00D S 0.25437(6) 0.41826(6) 0.58451(4) 0.0157(3) Uani 1 1 d . . . . .
S00E S 0.65002(6) 0.82851(5) 0.82868(3) 0.0126(3) Uani 1 1 d . . . . .
S00F S 0.94656(6) 0.27944(6) 0.51774(3) 0.0134(3) Uani 1 1 d . . . . .
S00G S 0.71000(6) 0.66180(6) 0.80041(4) 0.0164(3) Uani 1 1 d . . . . .
S00H S 0.58854(6) 0.42056(6) 0.60907(4) 0.0166(3) Uani 1 1 d . . . . .
S00I S 0.41079(6) 0.48892(6) 0.63459(4) 0.0156(3) Uani 1 1 d . . . . .
S00J S 0.52447(6) 0.60290(6) 0.82467(4) 0.0138(3) Uani 1 1 d . . . . .
S00K S 0.42709(6) 0.35404(6) 0.55914(3) 0.0125(3) Uani 1 1 d . . . . .
S00L S 0.62915(6) 0.68826(5) 0.90766(4) 0.0129(3) Uani 1 1 d . . . . .
S00M S 0.55611(6) 0.73865(6) 0.74596(4) 0.0161(3) Uani 1 1 d . . . . .
S00N S 0.60593(6) 0.29013(6) 0.53363(4) 0.0151(3) Uani 1 1 d . . . . .
S00O S 0.49026(6) 0.89487(6) 0.77769(4) 0.0168(3) Uani 1 1 d . . . . .
S00P S 0.77043(6) 0.22611(6) 0.49139(4) 0.0202(3) Uani 1 1 d . . . . .
S00Q S 0.45601(6) 0.62215(6) 0.93388(4) 0.0164(3) Uani 1 1 d . . . . .
S00R S 0.47015(6) 0.76288(5) 0.85572(3) 0.0128(3) Uani 1 1 d . . . . .
N00S N 0.56297(19) 0.52629(18) 0.68613(11) 0.0146(9) Uani 1 1 d . . . . .
N00T N 0.59886(19) 0.58834(17) 0.73201(11) 0.0127(9) Uani 1 1 d . . . . .
N00U N 0.84416(19) 0.63224(19) 0.91497(13) 0.0208(10) Uani 1 1 d . . . . .
H00U H 0.838647 0.661081 0.897513 0.025 Uiso 1 1 calc R . . . .
N00V N 0.6387(2) 0.0230(2) 0.49317(12) 0.0215(10) Uani 1 1 d . . . . .
H00V H 0.637140 0.057725 0.481272 0.026 Uiso 1 1 calc R . . . .
N00X N 0.9116(2) 0.58621(19) 0.96022(12) 0.0187(10) Uani 1 1 d . . . . .
N00Y N 0.5928(2) 0.10167(19) 0.34507(12) 0.0201(10) Uani 1 1 d . . . . .
N010 N 0.6903(2) -0.0377(2) 0.53850(14) 0.0304(12) Uani 1 1 d . . . . .
N011 N 0.8826(2) 0.6164(2) 0.80724(13) 0.0302(12) Uani 1 1 d . . . . .
H011 H 0.880807 0.594237 0.828983 0.036 Uiso 1 1 calc R . . . .
C013 C 0.8994(2) 0.6293(2) 0.93439(14) 0.0146(11) Uani 1 1 d . . . . .
C014 C 0.7920(3) 0.5903(3) 0.92092(17) 0.0281(14) Uani 1 1 d . . . . .
H01 H 0.795409 0.557540 0.901288 0.034 Uiso 1 1 calc R . . . .
H H 0.750302 0.610339 0.916862 0.034 Uiso 1 1 calc R . . . .
C016 C 0.9178(3) 0.6720(3) 0.80928(15) 0.0252(13) Uani 1 1 d . . . . .
H01A H 0.963709 0.664851 0.803669 0.030 Uiso 1 1 calc R . . . .
H01B H 0.914039 0.689133 0.836589 0.030 Uiso 1 1 calc R . . . .
C018 C 0.6831(3) 0.0142(2) 0.52067(15) 0.0253(13) Uani 1 1 d . . . . .
C019 C 0.8530(2) 0.5973(2) 0.77430(15) 0.0219(13) Uani 1 1 d . . . . .
C01A C 0.7963(3) 0.5667(3) 0.96286(17) 0.0301(14) Uani 1 1 d . . . . .
H0AA H 0.764506 0.534581 0.966440 0.036 Uiso 1 1 calc R . . . .
HA H 0.786025 0.598573 0.982242 0.036 Uiso 1 1 calc R . . . .
C01B C 0.9490(2) 0.6745(2) 0.92508(16) 0.0203(12) Uani 1 1 d . . . . .
H1AA H 0.965249 0.691516 0.950548 0.024 Uiso 1 1 calc R . . . .
HB H 0.929244 0.706914 0.909360 0.024 Uiso 1 1 calc R . . . .
C01C C 0.5560(2) 0.1566(2) 0.35297(15) 0.0216(12) Uani 1 1 d . . . . .
H01M H 0.580360 0.190744 0.342324 0.026 Uiso 1 1 calc R . . . .
H01N H 0.551751 0.161895 0.382402 0.026 Uiso 1 1 calc R . . . .
C01D C 0.8166(3) 0.5408(3) 0.77700(17) 0.0296(14) Uani 1 1 d . . . . .
H01C H 0.772664 0.547402 0.766866 0.035 Uiso 1 1 calc R . . . .
H01D H 0.813372 0.529077 0.805628 0.035 Uiso 1 1 calc R . . . .
C01E C 0.9747(2) 0.5816(2) 0.98016(15) 0.0218(12) Uani 1 1 d . . . . .
H2AA H 0.972211 0.551268 1.001581 0.026 Uiso 1 1 calc R . . . .
HC H 0.984817 0.619960 0.993127 0.026 Uiso 1 1 calc R . . . .
C01F C 1.0288(2) 0.5655(2) 0.95157(16) 0.0235(13) Uani 1 1 d . . . . .
H3AA H 1.013137 0.534995 0.932595 0.028 Uiso 1 1 calc R . . . .
HD H 1.064179 0.547894 0.967310 0.028 Uiso 1 1 calc R . . . .
C01G C 0.6435(3) -0.0853(3) 0.53208(19) 0.0320(15) Uani 1 1 d . . . . .
H7AA H 0.636790 -0.107009 0.557607 0.038 Uiso 1 1 calc R . . . .
HE H 0.660477 -0.113591 0.511984 0.038 Uiso 1 1 calc R . . . .
C01H C 0.8625(3) 0.5431(3) 0.97130(16) 0.0265(13) Uani 1 1 d . . . . .
H4AA H 0.866340 0.533674 1.000279 0.032 Uiso 1 1 calc R . . . .
HF H 0.869220 0.506144 0.955910 0.032 Uiso 1 1 calc R . . . .
N1I N 0.6874(2) 0.3397(2) 0.67018(14) 0.0344(13) Uani 1 1 d . . . . .
H1I H 0.663684 0.358174 0.652268 0.041 Uiso 1 1 calc R . . . .
C01J C 0.5786(2) 0.0510(2) 0.36242(16) 0.0215(13) Uani 1 1 d . . . . .
C01K C 0.7465(3) -0.0499(3) 0.56495(17) 0.0338(15) Uani 1 1 d . . . . .
H8AA H 0.750114 -0.093177 0.569253 0.041 Uiso 1 1 calc R . . . .
HG H 0.786043 -0.036484 0.551263 0.041 Uiso 1 1 calc R . . . .
C01L C 0.8466(3) 0.4901(3) 0.75352(19) 0.0362(15) Uani 1 1 d . . . . .
H01E H 0.893639 0.491217 0.757216 0.043 Uiso 1 1 calc R . . . .
H01F H 0.830828 0.452112 0.764490 0.043 Uiso 1 1 calc R . . . .
C01M C 0.4414(3) 0.1216(3) 0.35849(19) 0.0375(16) Uani 1 1 d . . . . .
H01O H 0.399228 0.125055 0.345137 0.045 Uiso 1 1 calc R . . . .
H01P H 0.437600 0.139891 0.385463 0.045 Uiso 1 1 calc R . . . .
C01N C 1.0053(3) 0.6486(3) 0.90119(16) 0.0277(14) Uani 1 1 d . . . . .
H5AA H 0.988482 0.620040 0.881236 0.033 Uiso 1 1 calc R . . . .
HH H 1.026596 0.680978 0.886221 0.033 Uiso 1 1 calc R . . . .
C01O C 0.4901(3) 0.1564(3) 0.33432(17) 0.0314(14) Uani 1 1 d . . . . .
H01Q H 0.492864 0.139238 0.306971 0.038 Uiso 1 1 calc R . . . .
H01R H 0.475026 0.197743 0.331623 0.038 Uiso 1 1 calc R . . . .
C01P C 0.6458(3) 0.1062(3) 0.31634(17) 0.0316(15) Uani 1 1 d . . . . .
H01S H 0.683811 0.122724 0.330083 0.038 Uiso 1 1 calc R . . . .
H01T H 0.633694 0.133553 0.294361 0.038 Uiso 1 1 calc R . . . .
C01Q C 0.7263(3) 0.0657(3) 0.53125(18) 0.0398(17) Uani 1 1 d . . . . .
H9AA H 0.771102 0.054810 0.524937 0.048 Uiso 1 1 calc R . . . .
HI H 0.714720 0.099999 0.514209 0.048 Uiso 1 1 calc R . . . .
C01R C 0.8908(3) 0.7144(2) 0.77877(15) 0.0239(13) Uani 1 1 d . . . . .
H01G H 0.918180 0.750109 0.777249 0.029 Uiso 1 1 calc R . . . .
H01H H 0.847339 0.726855 0.787060 0.029 Uiso 1 1 calc R . . . .
N1S N 0.7562(2) 0.2629(2) 0.68473(14) 0.0354(13) Uani 1 1 d . . . . .
C01T C 0.5190(3) 0.0445(3) 0.38714(16) 0.0255(13) Uani 1 1 d . . . . .
H01U H 0.521281 0.072230 0.410161 0.031 Uiso 1 1 calc R . . . .
H01V H 0.517391 0.003818 0.398124 0.031 Uiso 1 1 calc R . . . .
C01U C 0.6720(3) 0.0030(3) 0.33277(18) 0.0328(15) Uani 1 1 d . . . . .
H01W H 0.678988 -0.037287 0.321854 0.039 Uiso 1 1 calc R . . . .
H01X H 0.710024 0.014230 0.348846 0.039 Uiso 1 1 calc R . . . .
C01V C 0.4572(3) 0.0565(3) 0.36364(19) 0.0358(15) Uani 1 1 d . . . . .
H01Y H 0.460967 0.038159 0.336692 0.043 Uiso 1 1 calc R . . . .
HJ H 0.421184 0.036953 0.377741 0.043 Uiso 1 1 calc R . . . .
C01W C 1.0549(2) 0.6175(3) 0.92750(17) 0.0289(14) Uani 1 1 d . . . . .
H6AA H 1.090031 0.603041 0.910091 0.035 Uiso 1 1 calc R . . . .
HK H 1.073307 0.646691 0.946415 0.035 Uiso 1 1 calc R . . . .
C1W C 0.5498(2) 0.5569(2) 0.71901(16) 0.0226(13) Uani 1 1 d . . . . .
H1W H 0.509217 0.556324 0.731927 0.027 Uiso 1 1 calc R . . . .
C01X C 0.8563(3) 0.5484(3) 0.68898(19) 0.0431(17) Uani 1 1 d . . . . .
H01I H 0.903135 0.550744 0.693076 0.052 Uiso 1 1 calc R . . . .
H01J H 0.848488 0.544920 0.659694 0.052 Uiso 1 1 calc R . . . .
C01Y C 0.6623(3) 0.0465(3) 0.29881(18) 0.0351(15) Uani 1 1 d . . . . .
H01Z H 0.701930 0.049519 0.282564 0.042 Uiso 1 1 calc R . . . .
HL H 0.627293 0.032763 0.281059 0.042 Uiso 1 1 calc R . . . .
C01Z C 0.8264(3) 0.6050(3) 0.70369(17) 0.0370(16) Uani 1 1 d . . . . .
H01K H 0.830628 0.635489 0.682459 0.044 Uiso 1 1 calc R . . . .
H01L H 0.780173 0.598239 0.708286 0.044 Uiso 1 1 calc R . . . .
N1Z N 0.6480(2) 0.5774(2) 0.70619(15) 0.0408(15) Uani 1 1 d . . . . .
C020 C 0.5924(3) -0.0216(3) 0.48145(18) 0.0304(14) Uani 1 1 d . . . . .
H02E H 0.608952 -0.045209 0.458609 0.037 Uiso 1 1 calc R . . . .
H02F H 0.551773 -0.002655 0.473117 0.037 Uiso 1 1 calc R . . . .
C021 C 0.8878(3) 0.6851(2) 0.73812(16) 0.0231(13) Uani 1 1 d . . . . .
H02A H 0.864739 0.711089 0.719061 0.028 Uiso 1 1 calc R . . . .
H02B H 0.931806 0.679137 0.727766 0.028 Uiso 1 1 calc R . . . .
C022 C 0.5813(3) -0.0611(3) 0.5177(2) 0.0431(17) Uani 1 1 d . . . . .
H02G H 0.560797 -0.038012 0.539499 0.052 Uiso 1 1 calc R . . . .
H02H H 0.552348 -0.094022 0.510335 0.052 Uiso 1 1 calc R . . . .
C023 C 0.7414(3) -0.0199(3) 0.60459(18) 0.0392(16) Uani 1 1 d . . . . .
H02I H 0.768722 -0.040936 0.624280 0.047 Uiso 1 1 calc R . . . .
H02J H 0.696571 -0.022481 0.614118 0.047 Uiso 1 1 calc R . . . .
C024 C 0.7615(3) 0.0453(3) 0.60303(18) 0.0388(16) Uani 1 1 d . . . . .
H02K H 0.757965 0.062103 0.630442 0.047 Uiso 1 1 calc R . . . .
H02L H 0.807026 0.047369 0.594979 0.047 Uiso 1 1 calc R . . . .
C025 C 0.8487(3) 0.2229(3) 0.64741(17) 0.0384(16) Uani 1 1 d . . . . .
H02O H 0.879180 0.189456 0.649144 0.046 Uiso 1 1 calc R . . . .
H02P H 0.870560 0.258414 0.658213 0.046 Uiso 1 1 calc R . . . .
C026 C 0.8316(3) 0.4929(3) 0.7094(2) 0.0451(18) Uani 1 1 d . . . . .
H02C H 0.784651 0.490782 0.705744 0.054 Uiso 1 1 calc R . . . .
H02D H 0.850644 0.457954 0.695956 0.054 Uiso 1 1 calc R . . . .
C027 C 0.7224(3) 0.0836(3) 0.57433(19) 0.0437(17) Uani 1 1 d . . . . .
H02M H 0.676956 0.082462 0.582809 0.052 Uiso 1 1 calc R . . . .
H02N H 0.737192 0.125114 0.576769 0.052 Uiso 1 1 calc R . . . .
C028 C 0.8329(3) 0.2339(3) 0.60301(17) 0.0327(15) Uani 1 1 d . . . . .
H02Q H 0.872998 0.242999 0.588380 0.039 Uiso 1 1 calc R . . . .
H02R H 0.814781 0.197217 0.591338 0.039 Uiso 1 1 calc R . . . .
C029 C 0.7930(3) 0.2096(3) 0.67321(19) 0.0390(16) Uani 1 1 d . . . . .
H02S H 0.808007 0.189472 0.697906 0.047 Uiso 1 1 calc R . . . .
H02T H 0.764221 0.182000 0.658767 0.047 Uiso 1 1 calc R . . . .
C02A C 0.7859(3) 0.2841(3) 0.59676(18) 0.0375(16) Uani 1 1 d . . . . .
H02U H 0.780233 0.289941 0.567469 0.045 Uiso 1 1 calc R . . . .
H02V H 0.805119 0.320723 0.607744 0.045 Uiso 1 1 calc R . . . .
C02B C 0.7212(3) 0.2927(3) 0.65852(17) 0.0300(14) Uani 1 1 d . . . . .
C02C C 0.7483(4) 0.3461(4) 0.7307(2) 0.060(2) Uani 1 1 d . . . . .
H02W H 0.744738 0.355191 0.759734 0.073 Uiso 1 1 calc R . . . .
H02X H 0.782992 0.371040 0.719489 0.073 Uiso 1 1 calc R . . . .
C02D C 0.6882(3) 0.3616(3) 0.71095(18) 0.0476(19) Uani 1 1 d . . . . .
H02Y H 0.651938 0.344332 0.726108 0.057 Uiso 1 1 calc R . . . .
HM H 0.683021 0.405165 0.710800 0.057 Uiso 1 1 calc R . . . .
C02E C 0.7205(3) 0.2759(3) 0.61558(17) 0.0377(16) Uani 1 1 d . . . . .
H02Z H 0.688921 0.300618 0.601066 0.045 Uiso 1 1 calc R . . . .
HN H 0.707279 0.234037 0.612987 0.045 Uiso 1 1 calc R . . . .
C02F C 0.7659(3) 0.2838(3) 0.72595(17) 0.0444(18) Uani 1 1 d . . . . .
H02 H 0.811467 0.278548 0.733391 0.053 Uiso 1 1 calc R . . . .
HO H 0.739819 0.259438 0.744511 0.053 Uiso 1 1 calc R . . . .


_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 S00B 2.4774(14) 2_664 ?
In01 S00C 2.4465(13) . ?
In01 S00D 2.4775(15) 4_556 ?
In01 S00P 2.4306(15) . ?
In1 S00E 2.5044(14) . ?
In1 S00M 2.4152(14) . ?
In1 S00O 2.4085(15) . ?
In1 S00R 2.5192(15) . ?
C1 H1 0.9500 . ?
C1 N00S 1.343(7) . ?
C1 N1Z 1.305(7) . ?
N1 C019 1.311(7) . ?
N1 C01Z 1.454(7) . ?
N1 C021 1.475(7) . ?
In02 S00B 2.4011(14) . ?
In02 S00E 2.5160(15) . ?
In02 S00G 2.4314(15) . ?
In02 S00L 2.4939(15) . ?
In2 S00J 2.4326(14) . ?
In2 S00L 2.5119(14) . ?
In2 S00Q 2.3921(15) . ?
In2 S00R 2.5052(15) . ?
N2 H2 0.8800 . ?
N2 C01J 1.315(7) . ?
N2 C01U 1.457(7) . ?
In03 S00D 2.3896(14) . ?
In03 S00E 2.5148(14) 3_646 ?
In03 S00I 2.4486(15) . ?
In03 S00K 2.4981(15) . ?
In04 S00C 2.4527(14) . ?
In04 S00F 2.4690(14) 4_456 ?
In04 S00N 2.4480(15) . ?
In04 S00Q 2.4742(15) 3_646 ?
In05 S00F 2.3984(14) . ?
In05 S00K 2.5270(15) 4_556 ?
In05 S00L 2.5378(15) 2_664 ?
In05 S00P 2.4023(14) . ?
In06 S00G 2.4057(14) . ?
In06 S00J 2.4232(15) . ?
In06 S00M 2.4184(15) . ?
In06 N00T 2.202(4) . ?
In07 S00H 2.4285(15) . ?
In07 S00I 2.4205(14) . ?
In07 S00O 2.4242(15) 3_646 ?
In07 N00S 2.219(4) . ?
In09 S00H 2.4457(15) . ?
In09 S00K 2.4912(14) . ?
In09 S00N 2.3971(15) . ?
In09 S00R 2.5248(14) 3_646 ?
N00S C1W 1.322(6) . ?
N00T C1W 1.320(6) . ?
N00T N1Z 1.361(6) . ?
N00U H00U 0.8800 . ?
N00U C013 1.324(6) . ?
N00U C014 1.457(7) . ?
N00V H00V 0.8800 . ?
N00V C018 1.317(7) . ?
N00V C020 1.451(7) . ?
N00X C013 1.323(6) . ?
N00X C01E 1.480(6) . ?
N00X C01H 1.461(7) . ?
N00Y C01C 1.482(7) . ?
N00Y C01J 1.315(7) . ?
N00Y C01P 1.466(7) . ?
N010 C018 1.321(7) . ?
N010 C01G 1.470(7) . ?
N010 C01K 1.493(7) . ?
N011 H011 0.8800 . ?
N011 C016 1.458(7) . ?
N011 C019 1.329(7) . ?
C013 C01B 1.487(7) . ?
C014 H01 0.9900 . ?
C014 H 0.9900 . ?
C014 C01A 1.496(8) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C016 C01R 1.505(7) . ?
C018 C01Q 1.514(8) . ?
C019 C01D 1.489(8) . ?
C01A H0AA 0.9900 . ?
C01A HA 0.9900 . ?
C01A C01H 1.508(8) . ?
C01B H1AA 0.9900 . ?
C01B HB 0.9900 . ?
C01B C01N 1.535(7) . ?
C01C H01M 0.9900 . ?
C01C H01N 0.9900 . ?
C01C C01O 1.511(7) . ?
C01D H01C 0.9900 . ?
C01D H01D 0.9900 . ?
C01D C01L 1.519(8) . ?
C01E H2AA 0.9900 . ?
C01E HC 0.9900 . ?
C01E C01F 1.520(7) . ?
C01F H3AA 0.9900 . ?
C01F HD 0.9900 . ?
C01F C01W 1.521(8) . ?
C01G H7AA 0.9900 . ?
C01G HE 0.9900 . ?
C01G C022 1.488(8) . ?
C01H H4AA 0.9900 . ?
C01H HF 0.9900 . ?
N1I H1I 0.8800 . ?
N1I C02B 1.332(7) . ?
N1I C02D 1.443(7) . ?
C01J C01T 1.498(7) . ?
C01K H8AA 0.9900 . ?
C01K HG 0.9900 . ?
C01K C023 1.486(8) . ?
C01L H01E 0.9900 . ?
C01L H01F 0.9900 . ?
C01L C026 1.503(9) . ?
C01M H01O 0.9900 . ?
C01M H01P 0.9900 . ?
C01M C01O 1.514(8) . ?
C01M C01V 1.519(9) . ?
C01N H5AA 0.9900 . ?
C01N HH 0.9900 . ?
C01N C01W 1.528(8) . ?
C01O H01Q 0.9900 . ?
C01O H01R 0.9900 . ?
C01P H01S 0.9900 . ?
C01P H01T 0.9900 . ?
C01P C01Y 1.509(8) . ?
C01Q H9AA 0.9900 . ?
C01Q HI 0.9900 . ?
C01Q C027 1.491(8) . ?
C01R H01G 0.9900 . ?
C01R H01H 0.9900 . ?
C01R C021 1.506(7) . ?
N1S C029 1.479(8) . ?
N1S C02B 1.322(7) . ?
N1S C02F 1.463(7) . ?
C01T H01U 0.9900 . ?
C01T H01V 0.9900 . ?
C01T C01V 1.533(8) . ?
C01U H01W 0.9900 . ?
C01U H01X 0.9900 . ?
C01U C01Y 1.511(8) . ?
C01V H01Y 0.9900 . ?
C01V HJ 0.9900 . ?
C01W H6AA 0.9900 . ?
C01W HK 0.9900 . ?
C1W H1W 0.9500 . ?
C01X H01I 0.9900 . ?
C01X H01J 0.9900 . ?
C01X C01Z 1.505(9) . ?
C01X C026 1.514(9) . ?
C01Y H01Z 0.9900 . ?
C01Y HL 0.9900 . ?
C01Z H01K 0.9900 . ?
C01Z H01L 0.9900 . ?
C020 H02E 0.9900 . ?
C020 H02F 0.9900 . ?
C020 C022 1.517(8) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C023 H02I 0.9900 . ?
C023 H02J 0.9900 . ?
C023 C024 1.532(9) . ?
C024 H02K 0.9900 . ?
C024 H02L 0.9900 . ?
C024 C027 1.526(9) . ?
C025 H02O 0.9900 . ?
C025 H02P 0.9900 . ?
C025 C028 1.533(8) . ?
C025 C029 1.477(8) . ?
C026 H02C 0.9900 . ?
C026 H02D 0.9900 . ?
C027 H02M 0.9900 . ?
C027 H02N 0.9900 . ?
C028 H02Q 0.9900 . ?
C028 H02R 0.9900 . ?
C028 C02A 1.513(8) . ?
C029 H02S 0.9900 . ?
C029 H02T 0.9900 . ?
C02A H02U 0.9900 . ?
C02A H02V 0.9900 . ?
C02A C02E 1.514(8) . ?
C02B C02E 1.477(8) . ?
C02C H02W 0.9900 . ?
C02C H02X 0.9900 . ?
C02C C02D 1.460(9) . ?
C02C C02F 1.464(10) . ?
C02D H02Y 0.9900 . ?
C02D HM 0.9900 . ?
C02E H02Z 0.9900 . ?
C02E HN 0.9900 . ?
C02F H02 0.9900 . ?
C02F HO 0.9900 . ?

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
S00B In01 S00D 108.61(5) 2_664 4_556 ?
S00C In01 S00B 104.88(5) . 2_664 ?
S00C In01 S00D 99.32(5) . 4_556 ?
S00P In01 S00B 114.83(5) . 2_664 ?
S00P In01 S00C 112.79(5) . . ?
S00P In01 S00D 114.91(5) . 4_556 ?
S00E In1 S00R 110.91(5) . . ?
S00M In1 S00E 106.45(5) . . ?
S00M In1 S00R 112.50(5) . . ?
S00O In1 S00E 110.28(5) . . ?
S00O In1 S00M 109.20(5) . . ?
S00O In1 S00R 107.51(5) . . ?
N00S C1 H1 123.0 . . ?
N1Z C1 H1 123.0 . . ?
N1Z C1 N00S 114.0(5) . . ?
C019 N1 C01Z 121.8(5) . . ?
C019 N1 C021 121.3(4) . . ?
C01Z N1 C021 116.8(4) . . ?
S00B In02 S00E 105.56(5) . . ?
S00B In02 S00G 106.49(5) . . ?
S00B In02 S00L 114.06(5) . . ?
S00G In02 S00E 111.06(5) . . ?
S00G In02 S00L 108.21(5) . . ?
S00L In02 S00E 111.37(5) . . ?
S00J In2 S00L 108.52(5) . . ?
S00J In2 S00R 105.33(5) . . ?
S00Q In2 S00J 108.92(5) . . ?
S00Q In2 S00L 109.63(5) . . ?
S00Q In2 S00R 114.39(5) . . ?
S00R In2 S00L 109.82(5) . . ?
C01J N2 H2 118.3 . . ?
C01J N2 C01U 123.4(5) . . ?
C01U N2 H2 118.3 . . ?
S00D In03 S00E 111.44(5) . 3_646 ?
S00D In03 S00I 111.50(5) . . ?
S00D In03 S00K 108.96(5) . . ?
S00I In03 S00E 108.55(5) . 3_646 ?
S00I In03 S00K 106.41(5) . . ?
S00K In03 S00E 109.85(5) . 3_646 ?
S00C In04 S00F 99.51(5) . 4_456 ?
S00C In04 S00Q 104.39(5) . 3_646 ?
S00F In04 S00Q 112.32(5) 4_456 3_646 ?
S00N In04 S00C 113.10(5) . . ?
S00N In04 S00F 111.24(5) . 4_456 ?
S00N In04 S00Q 115.05(5) . 3_646 ?
S00F In05 S00K 107.55(5) . 4_556 ?
S00F In05 S00L 110.35(5) . 2_664 ?
S00F In05 S00P 111.54(5) . . ?
S00K In05 S00L 107.23(4) 4_556 2_664 ?
S00P In05 S00K 112.53(5) . 4_556 ?
S00P In05 S00L 107.56(5) . 2_664 ?
S00G In06 S00J 119.71(5) . . ?
S00G In06 S00M 115.37(5) . . ?
S00M In06 S00J 115.09(5) . . ?
N00T In06 S00G 104.63(11) . . ?
N00T In06 S00J 96.95(11) . . ?
N00T In06 S00M 99.98(11) . . ?
S00I In07 S00H 115.89(5) . . ?
S00I In07 S00O 118.25(5) . 3_646 ?
S00O In07 S00H 117.54(5) 3_646 . ?
N00S In07 S00H 99.26(11) . . ?
N00S In07 S00I 106.05(11) . . ?
N00S In07 S00O 93.73(11) . 3_646 ?
S00H In09 S00K 110.15(5) . . ?
S00H In09 S00R 105.05(5) . 3_646 ?
S00K In09 S00R 109.88(5) . 3_646 ?
S00N In09 S00H 106.74(5) . . ?
S00N In09 S00K 113.73(5) . . ?
S00N In09 S00R 110.88(5) . 3_646 ?
In02 S00B In01 105.21(5) . 2_665 ?
In01 S00C In04 119.23(5) . . ?
In03 S00D In01 105.46(5) . 4_456 ?
In1 S00E In02 107.86(5) . . ?
In1 S00E In03 110.50(5) . 3_656 ?
In03 S00E In02 107.05(5) 3_656 . ?
In05 S00F In04 108.09(5) . 4_556 ?
In06 S00G In02 98.33(5) . . ?
In07 S00H In09 99.62(5) . . ?
In07 S00I In03 101.07(5) . . ?
In06 S00J In2 102.53(5) . . ?
In03 S00K In05 109.73(5) . 4_456 ?
In09 S00K In03 112.51(5) . . ?
In09 S00K In05 108.17(5) . 4_456 ?
In02 S00L In2 111.34(5) . . ?
In02 S00L In05 108.62(5) . 2_665 ?
In2 S00L In05 108.64(5) . 2_665 ?
In1 S00M In06 100.20(5) . . ?
In09 S00N In04 103.54(5) . . ?
In1 S00O In07 98.60(5) . 3_656 ?
In05 S00P In01 105.85(5) . . ?
In2 S00Q In04 103.41(5) . 3_656 ?
In1 S00R In09 111.40(5) . 3_656 ?
In2 S00R In1 110.18(5) . . ?
In2 S00R In09 104.89(5) . 3_656 ?
C1 N00S In07 126.1(4) . . ?
C1W N00S C1 101.8(4) . . ?
C1W N00S In07 129.2(3) . . ?
C1W N00T In06 127.4(3) . . ?
C1W N00T N1Z 106.4(4) . . ?
N1Z N00T In06 125.9(3) . . ?
C013 N00U H00U 118.2 . . ?
C013 N00U C014 123.6(4) . . ?
C014 N00U H00U 118.2 . . ?
C018 N00V H00V 118.3 . . ?
C018 N00V C020 123.5(5) . . ?
C020 N00V H00V 118.3 . . ?
C013 N00X C01E 120.9(4) . . ?
C013 N00X C01H 121.3(4) . . ?
C01H N00X C01E 117.8(4) . . ?
C01J N00Y C01C 122.3(4) . . ?
C01J N00Y C01P 121.1(5) . . ?
C01P N00Y C01C 116.7(4) . . ?
C018 N010 C01G 120.6(5) . . ?
C018 N010 C01K 121.2(5) . . ?
C01G N010 C01K 118.2(5) . . ?
C016 N011 H011 118.2 . . ?
C019 N011 H011 118.2 . . ?
C019 N011 C016 123.5(5) . . ?
N00U C013 C01B 118.1(4) . . ?
N00X C013 N00U 121.4(5) . . ?
N00X C013 C01B 120.4(4) . . ?
N00U C014 H01 110.0 . . ?
N00U C014 H 110.0 . . ?
N00U C014 C01A 108.3(5) . . ?
H01 C014 H 108.4 . . ?
C01A C014 H01 110.0 . . ?
C01A C014 H 110.0 . . ?
N011 C016 H01A 109.8 . . ?
N011 C016 H01B 109.8 . . ?
N011 C016 C01R 109.2(4) . . ?
H01A C016 H01B 108.3 . . ?
C01R C016 H01A 109.8 . . ?
C01R C016 H01B 109.8 . . ?
N00V C018 N010 121.7(5) . . ?
N00V C018 C01Q 117.7(5) . . ?
N010 C018 C01Q 120.6(5) . . ?
N1 C019 N011 121.5(5) . . ?
N1 C019 C01D 120.8(5) . . ?
N011 C019 C01D 117.7(5) . . ?
C014 C01A H0AA 109.5 . . ?
C014 C01A HA 109.5 . . ?
C014 C01A C01H 110.8(5) . . ?
H0AA C01A HA 108.1 . . ?
C01H C01A H0AA 109.5 . . ?
C01H C01A HA 109.5 . . ?
C013 C01B H1AA 109.1 . . ?
C013 C01B HB 109.1 . . ?
C013 C01B C01N 112.3(4) . . ?
H1AA C01B HB 107.9 . . ?
C01N C01B H1AA 109.1 . . ?
C01N C01B HB 109.1 . . ?
N00Y C01C H01M 108.9 . . ?
N00Y C01C H01N 108.9 . . ?
N00Y C01C C01O 113.4(4) . . ?
H01M C01C H01N 107.7 . . ?
C01O C01C H01M 108.9 . . ?
C01O C01C H01N 108.9 . . ?
C019 C01D H01C 108.8 . . ?
C019 C01D H01D 108.8 . . ?
C019 C01D C01L 113.9(5) . . ?
H01C C01D H01D 107.7 . . ?
C01L C01D H01C 108.8 . . ?
C01L C01D H01D 108.8 . . ?
N00X C01E H2AA 108.9 . . ?
N00X C01E HC 108.9 . . ?
N00X C01E C01F 113.5(4) . . ?
H2AA C01E HC 107.7 . . ?
C01F C01E H2AA 108.9 . . ?
C01F C01E HC 108.9 . . ?
C01E C01F H3AA 108.7 . . ?
C01E C01F HD 108.7 . . ?
C01E C01F C01W 114.3(5) . . ?
H3AA C01F HD 107.6 . . ?
C01W C01F H3AA 108.7 . . ?
C01W C01F HD 108.7 . . ?
N010 C01G H7AA 109.4 . . ?
N010 C01G HE 109.4 . . ?
N010 C01G C022 111.0(5) . . ?
H7AA C01G HE 108.0 . . ?
C022 C01G H7AA 109.4 . . ?
C022 C01G HE 109.4 . . ?
N00X C01H C01A 111.2(4) . . ?
N00X C01H H4AA 109.4 . . ?
N00X C01H HF 109.4 . . ?
C01A C01H H4AA 109.4 . . ?
C01A C01H HF 109.4 . . ?
H4AA C01H HF 108.0 . . ?
C02B N1I H1I 118.6 . . ?
C02B N1I C02D 122.7(5) . . ?
C02D N1I H1I 118.6 . . ?
N2 C01J C01T 117.5(5) . . ?
N00Y C01J N2 121.6(5) . . ?
N00Y C01J C01T 120.9(5) . . ?
N010 C01K H8AA 109.1 . . ?
N010 C01K HG 109.1 . . ?
H8AA C01K HG 107.9 . . ?
C023 C01K N010 112.4(5) . . ?
C023 C01K H8AA 109.1 . . ?
C023 C01K HG 109.1 . . ?
C01D C01L H01E 109.1 . . ?
C01D C01L H01F 109.1 . . ?
H01E C01L H01F 107.8 . . ?
C026 C01L C01D 112.6(5) . . ?
C026 C01L H01E 109.1 . . ?
C026 C01L H01F 109.1 . . ?
H01O C01M H01P 107.6 . . ?
C01O C01M H01O 108.6 . . ?
C01O C01M H01P 108.6 . . ?
C01O C01M C01V 114.6(5) . . ?
C01V C01M H01O 108.6 . . ?
C01V C01M H01P 108.6 . . ?
C01B C01N H5AA 108.9 . . ?
C01B C01N HH 108.9 . . ?
H5AA C01N HH 107.7 . . ?
C01W C01N C01B 113.5(5) . . ?
C01W C01N H5AA 108.9 . . ?
C01W C01N HH 108.9 . . ?
C01C C01O C01M 113.3(5) . . ?
C01C C01O H01Q 108.9 . . ?
C01C C01O H01R 108.9 . . ?
C01M C01O H01Q 108.9 . . ?
C01M C01O H01R 108.9 . . ?
H01Q C01O H01R 107.7 . . ?
N00Y C01P H01S 109.4 . . ?
N00Y C01P H01T 109.4 . . ?
N00Y C01P C01Y 111.3(5) . . ?
H01S C01P H01T 108.0 . . ?
C01Y C01P H01S 109.4 . . ?
C01Y C01P H01T 109.4 . . ?
C018 C01Q H9AA 108.9 . . ?
C018 C01Q HI 108.9 . . ?
H9AA C01Q HI 107.7 . . ?
C027 C01Q C018 113.5(5) . . ?
C027 C01Q H9AA 108.9 . . ?
C027 C01Q HI 108.9 . . ?
C016 C01R H01G 109.7 . . ?
C016 C01R H01H 109.7 . . ?
C016 C01R C021 109.9(5) . . ?
H01G C01R H01H 108.2 . . ?
C021 C01R H01G 109.7 . . ?
C021 C01R H01H 109.7 . . ?
C02B N1S C029 122.1(5) . . ?
C02B N1S C02F 122.0(5) . . ?
C02F N1S C029 115.6(5) . . ?
C01J C01T H01U 108.8 . . ?
C01J C01T H01V 108.8 . . ?
C01J C01T C01V 113.7(5) . . ?
H01U C01T H01V 107.7 . . ?
C01V C01T H01U 108.8 . . ?
C01V C01T H01V 108.8 . . ?
N2 C01U H01W 110.1 . . ?
N2 C01U H01X 110.1 . . ?
N2 C01U C01Y 108.0(5) . . ?
H01W C01U H01X 108.4 . . ?
C01Y C01U H01W 110.1 . . ?
C01Y C01U H01X 110.1 . . ?
C01M C01V C01T 114.3(5) . . ?
C01M C01V H01Y 108.7 . . ?
C01M C01V HJ 108.7 . . ?
C01T C01V H01Y 108.7 . . ?
C01T C01V HJ 108.7 . . ?
H01Y C01V HJ 107.6 . . ?
C01F C01W C01N 114.4(4) . . ?
C01F C01W H6AA 108.7 . . ?
C01F C01W HK 108.7 . . ?
C01N C01W H6AA 108.7 . . ?
C01N C01W HK 108.7 . . ?
H6AA C01W HK 107.6 . . ?
N00S C1W H1W 123.5 . . ?
N00T C1W N00S 113.0(5) . . ?
N00T C1W H1W 123.5 . . ?
H01I C01X H01J 107.6 . . ?
C01Z C01X H01I 108.6 . . ?
C01Z C01X H01J 108.6 . . ?
C01Z C01X C026 114.7(5) . . ?
C026 C01X H01I 108.6 . . ?
C026 C01X H01J 108.6 . . ?
C01P C01Y C01U 108.9(5) . . ?
C01P C01Y H01Z 109.9 . . ?
C01P C01Y HL 109.9 . . ?
C01U C01Y H01Z 109.9 . . ?
C01U C01Y HL 109.9 . . ?
H01Z C01Y HL 108.3 . . ?
N1 C01Z C01X 113.6(5) . . ?
N1 C01Z H01K 108.8 . . ?
N1 C01Z H01L 108.8 . . ?
C01X C01Z H01K 108.8 . . ?
C01X C01Z H01L 108.8 . . ?
H01K C01Z H01L 107.7 . . ?
C1 N1Z N00T 104.9(4) . . ?
N00V C020 H02E 110.3 . . ?
N00V C020 H02F 110.3 . . ?
N00V C020 C022 107.2(5) . . ?
H02E C020 H02F 108.5 . . ?
C022 C020 H02E 110.3 . . ?
C022 C020 H02F 110.3 . . ?
N1 C021 C01R 111.0(4) . . ?
N1 C021 H02A 109.4 . . ?
N1 C021 H02B 109.4 . . ?
C01R C021 H02A 109.4 . . ?
C01R C021 H02B 109.4 . . ?
H02A C021 H02B 108.0 . . ?
C01G C022 C020 109.8(5) . . ?
C01G C022 H02G 109.7 . . ?
C01G C022 H02H 109.7 . . ?
C020 C022 H02G 109.7 . . ?
C020 C022 H02H 109.7 . . ?
H02G C022 H02H 108.2 . . ?
C01K C023 H02I 109.0 . . ?
C01K C023 H02J 109.0 . . ?
C01K C023 C024 112.9(5) . . ?
H02I C023 H02J 107.8 . . ?
C024 C023 H02I 109.0 . . ?
C024 C023 H02J 109.0 . . ?
C023 C024 H02K 108.5 . . ?
C023 C024 H02L 108.5 . . ?
H02K C024 H02L 107.5 . . ?
C027 C024 C023 114.9(5) . . ?
C027 C024 H02K 108.5 . . ?
C027 C024 H02L 108.5 . . ?
H02O C025 H02P 107.5 . . ?
C028 C025 H02O 108.5 . . ?
C028 C025 H02P 108.5 . . ?
C029 C025 H02O 108.5 . . ?
C029 C025 H02P 108.5 . . ?
C029 C025 C028 115.0(5) . . ?
C01L C026 C01X 113.6(5) . . ?
C01L C026 H02C 108.8 . . ?
C01L C026 H02D 108.8 . . ?
C01X C026 H02C 108.8 . . ?
C01X C026 H02D 108.8 . . ?
H02C C026 H02D 107.7 . . ?
C01Q C027 C024 114.6(6) . . ?
C01Q C027 H02M 108.6 . . ?
C01Q C027 H02N 108.6 . . ?
C024 C027 H02M 108.6 . . ?
C024 C027 H02N 108.6 . . ?
H02M C027 H02N 107.6 . . ?
C025 C028 H02Q 109.0 . . ?
C025 C028 H02R 109.0 . . ?
H02Q C028 H02R 107.8 . . ?
C02A C028 C025 113.1(5) . . ?
C02A C028 H02Q 109.0 . . ?
C02A C028 H02R 109.0 . . ?
N1S C029 H02S 108.9 . . ?
N1S C029 H02T 108.9 . . ?
C025 C029 N1S 113.2(5) . . ?
C025 C029 H02S 108.9 . . ?
C025 C029 H02T 108.9 . . ?
H02S C029 H02T 107.8 . . ?
C028 C02A H02U 108.3 . . ?
C028 C02A H02V 108.3 . . ?
C028 C02A C02E 115.9(5) . . ?
H02U C02A H02V 107.4 . . ?
C02E C02A H02U 108.3 . . ?
C02E C02A H02V 108.3 . . ?
N1I C02B C02E 118.7(5) . . ?
N1S C02B N1I 120.5(5) . . ?
N1S C02B C02E 120.8(5) . . ?
H02W C02C H02X 107.7 . . ?
C02D C02C H02W 108.9 . . ?
C02D C02C H02X 108.9 . . ?
C02D C02C C02F 113.5(6) . . ?
C02F C02C H02W 108.9 . . ?
C02F C02C H02X 108.9 . . ?
N1I C02D C02C 110.5(5) . . ?
N1I C02D H02Y 109.6 . . ?
N1I C02D HM 109.6 . . ?
C02C C02D H02Y 109.6 . . ?
C02C C02D HM 109.6 . . ?
H02Y C02D HM 108.1 . . ?
C02A C02E H02Z 109.4 . . ?
C02A C02E HN 109.4 . . ?
C02B C02E C02A 111.1(5) . . ?
C02B C02E H02Z 109.4 . . ?
C02B C02E HN 109.4 . . ?
H02Z C02E HN 108.0 . . ?
N1S C02F C02C 112.0(5) . . ?
N1S C02F H02 109.2 . . ?
N1S C02F HO 109.2 . . ?
C02C C02F H02 109.2 . . ?
C02C C02F HO 109.2 . . ?
H02 C02F HO 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SCTF-1
_database_code_depnum_ccdc_archive 'CCDC 1892162'
loop_
_audit_author_name
_audit_author_address
'Xiaoshuang Liu'
;soochow university
China
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H3 In20 N3 S35'
_chemical_formula_sum            'C2 H3 In20 N3 S35'
_chemical_formula_weight         3487.57
_chemical_melting_point          ?
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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   32.120(4)
_cell_length_b                   20.820(2)
_cell_length_c                   22.273(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.085(3)
_cell_angle_gamma                90
_cell_volume                     14857(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    3.535
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1605 before and 0.0886 after correction.
The Ratio of minimum to maximum transmission is 0.8412.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1607
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            146357
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.313
_diffrn_reflns_theta_max         23.313
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15525
_reflns_number_total             21323
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.151
_refine_diff_density_min         -2.580
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         21323
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      1.070
_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)+(0.1313P)²+781.3919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained planarity
 N1, N18, C13, N2, C20
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), N18(H18), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.63505(5) 0.36086(7) 0.75417(7) 0.0215(4) Uani 1 1 d . . . . .
In02 In 0.63505(5) 0.54052(7) 0.67672(7) 0.0227(4) Uani 1 1 d . . . . .
In03 In 0.86438(5) 0.65193(7) 0.22961(7) 0.0241(4) Uani 1 1 d . . . . .
In04 In 0.61211(5) 0.44570(7) 0.91264(7) 0.0227(4) Uani 1 1 d . . . . .
In05 In 0.53486(5) 0.48021(7) 0.76283(7) 0.0221(4) Uani 1 1 d . . . . .
In06 In 0.53941(5) 0.31303(7) 0.84024(7) 0.0250(4) Uani 1 1 d . . . . .
In07 In 0.78612(5) 0.51322(8) 0.28800(7) 0.0250(4) Uani 1 1 d . . . . .
In08 In 0.61198(5) 0.62235(7) 0.83472(7) 0.0243(4) Uani 1 1 d . . . . .
In09 In 0.86085(5) 0.47467(7) 0.15285(7) 0.0250(4) Uani 1 1 d . . . . .
In0A In 0.53750(5) 0.64984(7) 0.69030(7) 0.0258(4) Uani 1 1 d . . . . .
In0B In 0.71380(5) 0.50363(8) 0.82638(7) 0.0261(4) Uani 1 1 d . . . . .
In0C In 0.76620(5) 0.59147(7) 0.13240(7) 0.0255(4) Uani 1 1 d . . . . .
In0D In 0.89101(5) 0.56825(8) 0.39325(7) 0.0268(4) Uani 1 1 d . . . . .
In0E In 0.88836(5) 0.38901(8) 0.31485(7) 0.0282(4) Uani 1 1 d . . . . .
In0F In 0.72550(5) 0.42655(8) 0.67741(7) 0.0303(4) Uani 1 1 d . . . . .
In0G In 0.68632(5) 0.58319(8) 0.97420(7) 0.0295(4) Uani 1 1 d . . . . .
In0H In 0.96422(5) 0.53004(8) 0.25772(7) 0.0291(4) Uani 1 1 d . . . . .
In0I In 0.81995(5) 0.43411(9) 0.43455(7) 0.0333(4) Uani 1 1 d . . . . .
In0J In 0.95753(6) 0.35976(9) 0.18314(8) 0.0359(4) Uani 1 1 d . . . . .
In0K In 0.96380(5) 0.69870(8) 0.33240(8) 0.0321(4) Uani 1 1 d . . . . .
S00L S 0.67018(17) 0.5865(2) 0.7715(2) 0.0208(12) Uani 1 1 d . . . . .
S00M S 0.59184(17) 0.4443(2) 0.6985(2) 0.0212(12) Uani 1 1 d . . . . .
S00N S 0.90691(16) 0.5666(3) 0.1819(2) 0.0236(12) Uani 1 1 d . . . . .
S00O S 0.56738(16) 0.5280(3) 0.8571(2) 0.0217(12) Uani 1 1 d . . . . .
S00P S 0.93331(17) 0.4828(3) 0.3475(2) 0.0242(12) Uani 1 1 d . . . . .
S00Q S 0.82964(17) 0.4292(2) 0.2431(2) 0.0244(12) Uani 1 1 d . . . . .
S00R S 0.66856(18) 0.4093(3) 0.8488(2) 0.0264(13) Uani 1 1 d . . . . .
S00S S 0.80341(19) 0.5069(3) 0.0819(3) 0.0311(14) Uani 1 1 d . . . . .
S00T S 0.56607(18) 0.7006(3) 0.7832(3) 0.0293(13) Uani 1 1 d . . . . .
S00U S 0.6908(2) 0.5070(3) 0.6146(3) 0.0381(16) Uani 1 1 d . . . . .
S00V S 0.50100(19) 0.7233(3) 0.6214(3) 0.0323(14) Uani 1 1 d . . . . .
S00W S 0.5951(2) 0.6223(3) 0.6257(2) 0.0313(14) Uani 1 1 d . . . . .
S00X S 0.83306(17) 0.6051(3) 0.3202(2) 0.0276(13) Uani 1 1 d . . . . .
S00Y S 0.49241(17) 0.3890(3) 0.7859(3) 0.0315(14) Uani 1 1 d . . . . .
S00Z S 0.69062(19) 0.3253(3) 0.6932(3) 0.0300(14) Uani 1 1 d . . . . .
S010 S 0.8996(2) 0.3903(3) 0.1076(3) 0.0363(16) Uani 1 1 d . . . . .
S011 S 0.80985(18) 0.6858(3) 0.1584(3) 0.0331(14) Uani 1 1 d . . . . .
S012 S 0.74462(18) 0.5486(3) 0.9168(3) 0.0394(16) Uani 1 1 d . . . . .
S013 S 0.59235(19) 0.2691(3) 0.7766(3) 0.0343(15) Uani 1 1 d . . . . .
S014 S 0.76836(18) 0.4674(3) 0.7628(3) 0.0383(16) Uani 1 1 d . . . . .
S015 S 0.73047(17) 0.5504(3) 0.2185(3) 0.0363(15) Uani 1 1 d . . . . .
S016 S 0.9091(2) 0.7411(3) 0.2609(3) 0.0386(15) Uani 1 1 d . . . . .
S017 S 0.57094(19) 0.3537(3) 0.9363(3) 0.0315(14) Uani 1 1 d . . . . .
S018 S 0.7564(2) 0.4651(4) 0.3740(3) 0.0434(17) Uani 1 1 d . . . . .
S019 S 0.4918(2) 0.5582(3) 0.7080(3) 0.0388(15) Uani 1 1 d . . . . .
S01A S 0.7105(2) 0.6394(3) 1.0674(3) 0.0402(16) Uani 1 1 d . . . . .
S01B S 0.6429(2) 0.6685(4) 0.9259(3) 0.0435(17) Uani 1 1 d . . . . .
S01C S 0.6428(2) 0.4927(3) 1.0030(3) 0.0438(17) Uani 1 1 d . . . . .
S01D S 0.9337(2) 0.6578(3) 0.4242(3) 0.0404(16) Uani 1 1 d . . . . .
S01E S 0.8579(2) 0.3420(3) 0.4011(3) 0.0430(16) Uani 1 1 d . . . . .
S01F S 0.9945(2) 0.2862(4) 0.1207(3) 0.0487(19) Uani 1 1 d . . . . .
S01G S 1.0050(2) 0.4485(4) 0.2118(3) 0.0470(18) Uani 1 1 d . . . . .
S01H S 0.9292(2) 0.3074(3) 0.2690(3) 0.0479(18) Uani 1 1 d . . . . .
S01I S 1.0082(2) 0.6199(4) 0.2873(3) 0.0477(18) Uani 1 1 d . . . . .
S01J S 0.8613(3) 0.5205(4) 0.4798(3) 0.054(2) Uani 1 1 d . . . . .
N1 N 0.7957(6) 0.3989(10) 0.5197(8) 0.037(5) Uani 1 1 d . U . . .
N2 N 0.7648(6) 0.3989(9) 0.6044(9) 0.036(5) Uani 1 1 d . U . . .
C13 C 0.7817(7) 0.4317(16) 0.5680(12) 0.061(8) Uani 1 1 d . U . . .
H13 H 0.784925 0.475859 0.572457 0.074 Uiso 1 1 calc R . . . .
N18 N 0.7850(8) 0.3401(16) 0.5309(12) 0.083(9) Uani 1 1 d . U . . .
H18 H 0.789584 0.307614 0.508514 0.100 Uiso 1 1 calc R . . . .
C20 C 0.7650(8) 0.3374(18) 0.5848(14) 0.077(10) Uani 1 1 d . U . . .
H20 H 0.754249 0.301348 0.602894 0.093 Uiso 1 1 calc R . . . .


_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 S00M 2.497(5) . ?
In01 S00R 2.510(6) . ?
In01 S00Z 2.434(6) . ?
In01 S013 2.425(6) . ?
In02 S00L 2.511(5) . ?
In02 S00M 2.505(5) . ?
In02 S00U 2.442(6) . ?
In02 S00W 2.373(6) . ?
In03 S00N 2.522(6) . ?
In03 S00X 2.515(6) . ?
In03 S011 2.385(6) . ?
In03 S016 2.421(6) . ?
In04 S00O 2.506(5) . ?
In04 S00R 2.500(6) . ?
In04 S017 2.408(6) . ?
In04 S01C 2.386(6) . ?
In05 S00M 2.517(5) . ?
In05 S00O 2.486(5) . ?
In05 S00Y 2.415(6) . ?
In05 S019 2.408(6) . ?
In06 S00V 2.461(6) 2_646 ?
In06 S00Y 2.446(6) . ?
In06 S013 2.466(6) . ?
In06 S017 2.453(6) . ?
In07 S00Q 2.491(6) . ?
In07 S00X 2.509(6) . ?
In07 S015 2.407(6) . ?
In07 S018 2.418(6) . ?
In08 S00L 2.532(6) . ?
In08 S00O 2.502(6) . ?
In08 S00T 2.430(6) . ?
In08 S01B 2.398(6) . ?
In09 S00N 2.476(6) . ?
In09 S00Q 2.497(6) . ?
In09 S00S 2.436(6) . ?
In09 S010 2.415(6) . ?
In0A S00T 2.444(6) . ?
In0A S00V 2.411(6) . ?
In0A S00W 2.489(6) . ?
In0A S019 2.456(7) . ?
In0B S00L 2.487(5) . ?
In0B S00R 2.514(6) . ?
In0B S012 2.373(6) . ?
In0B S014 2.449(6) . ?
In0C S00S 2.446(6) . ?
In0C S011 2.458(6) . ?
In0C S015 2.457(6) . ?
In0C S01A 2.435(6) 1_554 ?
In0D S00P 2.499(6) . ?
In0D S00X 2.504(6) . ?
In0D S01D 2.388(7) . ?
In0D S01J 2.425(7) . ?
In0E S00P 2.505(6) . ?
In0E S00Q 2.526(6) . ?
In0E S01E 2.424(7) . ?
In0E S01H 2.416(7) . ?
In0F S00U 2.404(7) . ?
In0F S00Z 2.424(6) . ?
In0F S014 2.422(7) . ?
In0F N2 2.21(2) . ?
In0G S012 2.449(7) . ?
In0G S01A 2.459(7) . ?
In0G S01B 2.458(7) . ?
In0G S01C 2.459(7) . ?
In0H S00N 2.524(5) . ?
In0H S00P 2.497(6) . ?
In0H S01G 2.416(7) . ?
In0H S01I 2.406(7) . ?
In0I S018 2.451(7) . ?
In0I S01E 2.419(7) . ?
In0I S01J 2.413(8) . ?
In0I N1 2.23(2) . ?
In0J S010 2.500(6) . ?
In0J S01F 2.435(7) . ?
In0J S01G 2.452(8) . ?
In0J S01H 2.433(7) . ?
In0K S016 2.449(6) . ?
In0K S01D 2.474(7) . ?
In0K S01F 2.449(6) 2_755 ?
In0K S01I 2.437(7) . ?
N1 C13 1.38(3) . ?
N1 N18 1.30(4) . ?
N2 C13 1.22(3) . ?
N2 C20 1.35(4) . ?
N18 C20 1.40(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
S00M In01 S00R 109.10(18) . . ?
S00Z In01 S00M 109.76(19) . . ?
S00Z In01 S00R 107.7(2) . . ?
S013 In01 S00M 110.4(2) . . ?
S013 In01 S00R 111.0(2) . . ?
S013 In01 S00Z 108.9(2) . . ?
S00M In02 S00L 111.32(18) . . ?
S00U In02 S00L 106.3(2) . . ?
S00U In02 S00M 108.7(2) . . ?
S00W In02 S00L 108.9(2) . . ?
S00W In02 S00M 112.2(2) . . ?
S00W In02 S00U 109.2(2) . . ?
S00X In03 S00N 108.93(19) . . ?
S011 In03 S00N 108.8(2) . . ?
S011 In03 S00X 109.4(2) . . ?
S011 In03 S016 111.0(2) . . ?
S016 In03 S00N 109.5(2) . . ?
S016 In03 S00X 109.2(2) . . ?
S00R In04 S00O 109.90(18) . . ?
S017 In04 S00O 110.4(2) . . ?
S017 In04 S00R 108.4(2) . . ?
S01C In04 S00O 108.9(2) . . ?
S01C In04 S00R 109.4(2) . . ?
S01C In04 S017 109.9(2) . . ?
S00O In05 S00M 108.71(18) . . ?
S00Y In05 S00M 109.4(2) . . ?
S00Y In05 S00O 110.2(2) . . ?
S019 In05 S00M 109.0(2) . . ?
S019 In05 S00O 110.5(2) . . ?
S019 In05 S00Y 109.0(2) . . ?
S00V In06 S013 108.7(2) 2_646 . ?
S00Y In06 S00V 109.9(2) . 2_646 ?
S00Y In06 S013 112.5(2) . . ?
S00Y In06 S017 114.2(2) . . ?
S017 In06 S00V 98.87(19) . 2_646 ?
S017 In06 S013 111.8(2) . . ?
S00Q In07 S00X 107.89(19) . . ?
S015 In07 S00Q 112.3(2) . . ?
S015 In07 S00X 110.0(2) . . ?
S015 In07 S018 109.0(2) . . ?
S018 In07 S00Q 106.9(2) . . ?
S018 In07 S00X 110.6(2) . . ?
S00O In08 S00L 109.58(17) . . ?
S00T In08 S00L 112.50(19) . . ?
S00T In08 S00O 106.5(2) . . ?
S01B In08 S00L 108.2(2) . . ?
S01B In08 S00O 110.7(2) . . ?
S01B In08 S00T 109.4(2) . . ?
S00N In09 S00Q 110.40(18) . . ?
S00S In09 S00N 111.57(19) . . ?
S00S In09 S00Q 107.3(2) . . ?
S010 In09 S00N 110.8(2) . . ?
S010 In09 S00Q 108.0(2) . . ?
S010 In09 S00S 108.6(2) . . ?
S00T In0A S00W 109.9(2) . . ?
S00T In0A S019 113.1(2) . . ?
S00V In0A S00T 113.6(2) . . ?
S00V In0A S00W 97.24(19) . . ?
S00V In0A S019 109.0(2) . . ?
S019 In0A S00W 113.0(2) . . ?
S00L In0B S00R 109.02(18) . . ?
S012 In0B S00L 109.3(2) . . ?
S012 In0B S00R 110.6(2) . . ?
S012 In0B S014 109.9(2) . . ?
S014 In0B S00L 109.3(2) . . ?
S014 In0B S00R 108.8(2) . . ?
S00S In0C S011 113.2(2) . . ?
S00S In0C S015 112.2(2) . . ?
S015 In0C S011 112.6(2) . . ?
S01A In0C S00S 112.6(2) 1_554 . ?
S01A In0C S011 101.3(2) 1_554 . ?
S01A In0C S015 104.0(2) 1_554 . ?
S00P In0D S00X 110.74(19) . . ?
S01D In0D S00P 110.9(2) . . ?
S01D In0D S00X 109.5(2) . . ?
S01D In0D S01J 109.9(2) . . ?
S01J In0D S00P 106.8(3) . . ?
S01J In0D S00X 109.0(2) . . ?
S00P In0E S00Q 108.31(18) . . ?
S01E In0E S00P 110.0(2) . . ?
S01E In0E S00Q 108.1(2) . . ?
S01H In0E S00P 110.6(2) . . ?
S01H In0E S00Q 111.6(2) . . ?
S01H In0E S01E 108.2(2) . . ?
S00U In0F S00Z 119.3(2) . . ?
S00U In0F S014 115.2(2) . . ?
S014 In0F S00Z 115.8(2) . . ?
N2 In0F S00U 91.1(5) . . ?
N2 In0F S00Z 100.0(5) . . ?
N2 In0F S014 110.3(5) . . ?
S012 In0G S01A 111.9(2) . . ?
S012 In0G S01B 114.5(2) . . ?
S012 In0G S01C 112.4(3) . . ?
S01A In0G S01C 107.2(2) . . ?
S01B In0G S01A 99.2(2) . . ?
S01B In0G S01C 110.6(3) . . ?
S00P In0H S00N 109.97(18) . . ?
S01G In0H S00N 108.7(2) . . ?
S01G In0H S00P 108.7(2) . . ?
S01I In0H S00N 109.5(2) . . ?
S01I In0H S00P 110.2(2) . . ?
S01I In0H S01G 109.7(2) . . ?
S01E In0I S018 117.2(3) . . ?
S01J In0I S018 116.5(3) . . ?
S01J In0I S01E 116.4(3) . . ?
N1 In0I S018 103.2(5) . . ?
N1 In0I S01E 102.5(5) . . ?
N1 In0I S01J 96.0(5) . . ?
S01F In0J S010 98.4(2) . . ?
S01F In0J S01G 107.6(3) . . ?
S01G In0J S010 113.8(2) . . ?
S01H In0J S010 109.9(3) . . ?
S01H In0J S01F 113.1(2) . . ?
S01H In0J S01G 113.2(3) . . ?
S016 In0K S01D 110.9(2) . . ?
S01F In0K S016 110.7(3) 2_755 . ?
S01F In0K S01D 97.9(2) 2_755 . ?
S01I In0K S016 112.8(2) . . ?
S01I In0K S01D 112.6(3) . . ?
S01I In0K S01F 111.0(3) . 2_755 ?
In02 S00L In08 105.94(19) . . ?
In0B S00L In02 110.7(2) . . ?
In0B S00L In08 110.1(2) . . ?
In01 S00M In02 110.9(2) . . ?
In01 S00M In05 109.00(19) . . ?
In02 S00M In05 107.95(19) . . ?
In03 S00N In0H 108.8(2) . . ?
In09 S00N In03 108.9(2) . . ?
In09 S00N In0H 109.6(2) . . ?
In05 S00O In04 109.6(2) . . ?
In05 S00O In08 111.0(2) . . ?
In08 S00O In04 108.6(2) . . ?
In0D S00P In0E 110.8(2) . . ?
In0H S00P In0D 107.7(2) . . ?
In0H S00P In0E 109.2(2) . . ?
In07 S00Q In09 109.0(2) . . ?
In07 S00Q In0E 113.2(2) . . ?
In09 S00Q In0E 108.1(2) . . ?
In01 S00R In0B 111.5(2) . . ?
In04 S00R In01 108.3(2) . . ?
In04 S00R In0B 109.2(2) . . ?
In09 S00S In0C 105.8(2) . . ?
In08 S00T In0A 106.8(2) . . ?
In0F S00U In02 101.4(2) . . ?
In0A S00V In06 120.3(2) . 2_656 ?
In02 S00W In0A 106.7(2) . . ?
In07 S00X In03 109.4(2) . . ?
In0D S00X In03 108.6(2) . . ?
In0D S00X In07 110.8(2) . . ?
In05 S00Y In06 106.0(2) . . ?
In0F S00Z In01 100.5(2) . . ?
In09 S010 In0J 106.6(2) . . ?
In03 S011 In0C 107.4(2) . . ?
In0B S012 In0G 105.7(2) . . ?
In01 S013 In06 104.4(2) . . ?
In0F S014 In0B 99.9(2) . . ?
In07 S015 In0C 104.3(2) . . ?
In03 S016 In0K 107.1(3) . . ?
In04 S017 In06 106.4(2) . . ?
In07 S018 In0I 100.7(2) . . ?
In05 S019 In0A 106.1(2) . . ?
In0C S01A In0G 118.8(3) 1_556 . ?
In08 S01B In0G 105.6(3) . . ?
In04 S01C In0G 107.6(3) . . ?
In0D S01D In0K 106.3(2) . . ?
In0I S01E In0E 99.5(2) . . ?
In0J S01F In0K 119.9(3) . 2_745 ?
In0H S01G In0J 107.1(3) . . ?
In0E S01H In0J 105.2(3) . . ?
In0H S01I In0K 106.7(2) . . ?
In0I S01J In0D 102.1(3) . . ?
C13 N1 In0I 131.0(19) . . ?
N18 N1 In0I 126.0(18) . . ?
N18 N1 C13 102(2) . . ?
C13 N2 In0F 130.6(19) . . ?
C13 N2 C20 108(3) . . ?
C20 N2 In0F 120.1(18) . . ?
N2 C13 N1 115(3) . . ?
N1 N18 C20 110(3) . . ?
N2 C20 N18 105(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
