# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1934795'
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robert.kretschmer@uni-jena.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H104 In4 N8 S4, 2[C7H8], 1[C4H8O]'
_chemical_formula_sum            'C104 H144 In4 N8 O S4'
_chemical_formula_weight         2109.78
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.22393(14)
_cell_length_b                   24.1502(2)
_cell_length_c                   23.9945(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.9261(9)
_cell_angle_gamma                90
_cell_volume                     9230.90(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12819
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0000
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.144
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -3 -10 0.0643
2 15 0 0.0229
8 -7 -10 0.0325
5 -10 9 0.0589
10 -1 1 0.0385
-1 -15 -2 0.0392
-10 -2 -4 0.0601
-8 -2 10 0.0248
-6 11 10 0.0210
3 8 -13 0.0567

_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26078
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.065
_diffrn_reflns_theta_min         3.324
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 121.00   0.50   10.00    --   45.40  19.00 -60.00  208
  2  ω    -24.00  69.00   0.50   10.00    --   45.40 -57.00 120.00  186
  3  ω     32.00 128.00   0.50   30.00    --  104.50 -30.00  30.00  192
  4  ω     82.00 173.00   0.50   30.00    --  104.50  45.00-150.00  182
  5  ω     82.00 173.00   0.50   30.00    --  104.50  45.00 120.00  182
  6  ω     36.00 127.00   0.50   30.00    --  104.50 -45.00-180.00  182
  7  ω     32.00 128.00   0.50   30.00    --  104.50 -30.00-180.00  192
  8  ω     36.00 101.00   0.50   30.00    --  104.50 -45.00  60.00  130
  9  ω    143.00 177.00   0.50   30.00    --  104.50  30.00-120.00   68
 10  ω     28.00  50.50   0.50   30.00    --  104.50 -94.00-180.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV-50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             9159
_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       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      0.906
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C31(H31), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C21(H21), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_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 0.58367(2) 0.21247(2) 0.49168(2) 0.03249(5) Uani 1 1 d . . . . .
In2 In 0.71602(2) 0.34049(2) 0.54340(2) 0.03014(5) Uani 1 1 d . . . . .
S1 S 0.67262(4) 0.25244(3) 0.57393(3) 0.03570(15) Uani 1 1 d . . . . .
S2 S 0.63462(4) 0.14235(3) 0.43742(3) 0.03513(15) Uani 1 1 d . . . . .
N1 N 0.47009(14) 0.18305(10) 0.51575(12) 0.0418(6) Uani 1 1 d . . . . .
N2 N 0.51439(15) 0.27914(10) 0.44541(12) 0.0459(6) Uani 1 1 d . . . . .
N3 N 0.65076(14) 0.36545(10) 0.46141(10) 0.0371(5) Uani 1 1 d . . . . .
N4 N 0.66813(13) 0.41189(9) 0.58288(10) 0.0351(5) Uani 1 1 d . . . . .
C1 C 0.45718(18) 0.12511(13) 0.52666(15) 0.0456(8) Uani 1 1 d . . . . .
C2 C 0.4994(2) 0.10028(14) 0.57666(15) 0.0508(8) Uani 1 1 d . . . . .
C3 C 0.4850(3) 0.04412(15) 0.58463(18) 0.0644(11) Uani 1 1 d . . . . .
H3 H 0.513888 0.026400 0.618034 0.077 Uiso 1 1 calc R . . . .
C4 C 0.4304(3) 0.01371(17) 0.5457(2) 0.0785(15) Uani 1 1 d . . . . .
H4 H 0.420814 -0.024283 0.552519 0.094 Uiso 1 1 calc R . . . .
C5 C 0.3894(3) 0.03890(17) 0.4965(2) 0.0688(12) Uani 1 1 d . . . . .
H5 H 0.351325 0.017864 0.469698 0.083 Uiso 1 1 calc R . . . .
C6 C 0.4028(2) 0.09454(15) 0.48515(17) 0.0548(9) Uani 1 1 d . . . . .
C7 C 0.3609(2) 0.11979(19) 0.42873(19) 0.0670(11) Uani 1 1 d . . . . .
H7 H 0.377381 0.159705 0.428988 0.080 Uiso 1 1 calc R . . . .
C8 C 0.3906(2) 0.09194(19) 0.37907(18) 0.0689(11) Uani 1 1 d . . . . .
H8A H 0.451974 0.093526 0.384940 0.103 Uiso 1 1 calc GR . . . .
H8B H 0.366505 0.111191 0.343778 0.103 Uiso 1 1 calc GR . . . .
H8C H 0.372314 0.053191 0.376548 0.103 Uiso 1 1 calc GR . . . .
C9 C 0.2641(3) 0.1169(3) 0.4206(3) 0.116(2) Uani 1 1 d . . . . .
H9A H 0.245965 0.078206 0.416148 0.174 Uiso 1 1 calc GR . . . .
H9B H 0.239054 0.137857 0.386579 0.174 Uiso 1 1 calc GR . . . .
H9C H 0.246002 0.132894 0.453818 0.174 Uiso 1 1 calc GR . . . .
C10 C 0.5602(2) 0.13162(15) 0.62140(15) 0.0529(8) Uani 1 1 d . . . . .
H10 H 0.560730 0.170979 0.608523 0.064 Uiso 1 1 calc R . . . .
C11 C 0.5305(3) 0.1316(2) 0.67860(18) 0.0783(13) Uani 1 1 d . . . . .
H11A H 0.473273 0.146357 0.673286 0.117 Uiso 1 1 calc GR . . . .
H11B H 0.568076 0.154794 0.705802 0.117 Uiso 1 1 calc GR . . . .
H11C H 0.531220 0.093655 0.693148 0.117 Uiso 1 1 calc GR . . . .
C12 C 0.6494(3) 0.10938(17) 0.62678(19) 0.0681(10) Uani 1 1 d . . . . .
H12A H 0.651267 0.070861 0.639816 0.102 Uiso 1 1 calc GR . . . .
H12B H 0.687739 0.131842 0.654235 0.102 Uiso 1 1 calc GR . . . .
H12C H 0.666369 0.111139 0.589748 0.102 Uiso 1 1 calc GR . . . .
C13 C 0.41238(18) 0.21978(15) 0.52341(17) 0.0540(9) Uani 1 1 d . . . . .
C14 C 0.4091(2) 0.27417(16) 0.5042(2) 0.0673(11) Uani 1 1 d . . . . .
H14 H 0.372439 0.297551 0.519986 0.081 Uiso 1 1 calc R . . . .
C15 C 0.4509(2) 0.30024(15) 0.4654(2) 0.0667(11) Uani 1 1 d . . . . .
C16 C 0.4165(3) 0.3568(2) 0.4452(3) 0.117(2) Uani 1 1 d . . . . .
H16A H 0.461676 0.384252 0.452601 0.175 Uiso 1 1 calc GR . . . .
H16B H 0.371822 0.367234 0.465507 0.175 Uiso 1 1 calc GR . . . .
H16C H 0.393723 0.355310 0.404338 0.175 Uiso 1 1 calc GR . . . .
C17 C 0.3443(2) 0.20247(18) 0.5556(2) 0.0741(13) Uani 1 1 d . . . . .
H17A H 0.312279 0.171541 0.535804 0.111 Uiso 1 1 calc GR . . . .
H17B H 0.306626 0.233798 0.557616 0.111 Uiso 1 1 calc GR . . . .
H17C H 0.370281 0.190932 0.594076 0.111 Uiso 1 1 calc GR . . . .
C18 C 0.5469(2) 0.30478(14) 0.39836(15) 0.0493(8) Uani 1 1 d . . . . .
H18A H 0.511126 0.336810 0.383894 0.059 Uiso 1 1 calc R . . . .
H18B H 0.543418 0.277643 0.367075 0.059 Uiso 1 1 calc R . . . .
C19 C 0.63795(18) 0.32437(12) 0.41580(13) 0.0405(6) Uani 1 1 d . . . . .
H19A H 0.674012 0.291882 0.428160 0.049 Uiso 1 1 calc R . . . .
H19B H 0.656273 0.340446 0.382196 0.049 Uiso 1 1 calc R . . . .
C20 C 0.63374(18) 0.41915(13) 0.45077(14) 0.0433(7) Uani 1 1 d . . . . .
C21 C 0.63191(19) 0.45948(13) 0.49219(14) 0.0457(7) Uani 1 1 d . . . . .
H21 H 0.623133 0.496053 0.477709 0.055 Uiso 1 1 calc R . . . .
C22 C 0.64081(18) 0.45563(12) 0.55205(14) 0.0418(7) Uani 1 1 d . . . . .
C23 C 0.6155(2) 0.50742(14) 0.57981(16) 0.0547(9) Uani 1 1 d . . . . .
H23A H 0.614777 0.499885 0.619848 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.559423 0.518981 0.560520 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.655887 0.537011 0.577084 0.082 Uiso 1 1 calc GR . . . .
C24 C 0.6136(2) 0.43881(14) 0.38971(15) 0.0547(8) Uani 1 1 d . . . . .
H24A H 0.660034 0.429217 0.370650 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.605792 0.479058 0.388899 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.562031 0.420866 0.370106 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.67317(17) 0.41192(12) 0.64367(13) 0.0372(6) Uani 1 1 d . . . . .
C26 C 0.74025(17) 0.43829(13) 0.67939(13) 0.0402(6) Uani 1 1 d . . . . .
C27 C 0.7423(2) 0.43683(16) 0.73788(14) 0.0517(8) Uani 1 1 d . . . . .
H27 H 0.786542 0.454960 0.762816 0.062 Uiso 1 1 calc R . . . .
C28 C 0.6810(2) 0.40946(18) 0.76003(16) 0.0627(10) Uani 1 1 d . . . . .
H28 H 0.683240 0.408906 0.799883 0.075 Uiso 1 1 calc R . . . .
C29 C 0.6168(2) 0.38311(17) 0.72446(17) 0.0624(10) Uani 1 1 d . . . . .
H29 H 0.575552 0.364032 0.740320 0.075 Uiso 1 1 calc R . . . .
C30 C 0.61040(19) 0.38350(14) 0.66528(15) 0.0485(8) Uani 1 1 d . . . . .
C31 C 0.53610(19) 0.35689(14) 0.62762(18) 0.0551(9) Uani 1 1 d . . . . .
H31 H 0.554443 0.345275 0.591865 0.066 Uiso 1 1 calc R . . . .
C32 C 0.5031(3) 0.30554(17) 0.6530(2) 0.0780(13) Uani 1 1 d . . . . .
H32A H 0.549046 0.279131 0.664364 0.117 Uiso 1 1 calc GR . . . .
H32B H 0.458988 0.288341 0.624757 0.117 Uiso 1 1 calc GR . . . .
H32C H 0.479869 0.316111 0.686382 0.117 Uiso 1 1 calc GR . . . .
C33 C 0.4661(2) 0.39967(18) 0.6115(2) 0.0776(13) Uani 1 1 d . . . . .
H33A H 0.450302 0.414479 0.646011 0.116 Uiso 1 1 calc GR . . . .
H33B H 0.417227 0.382045 0.587916 0.116 Uiso 1 1 calc GR . . . .
H33C H 0.486003 0.429911 0.590211 0.116 Uiso 1 1 calc GR . . . .
C34 C 0.81144(17) 0.46824(13) 0.65870(13) 0.0400(6) Uani 1 1 d . . . . .
H34 H 0.802911 0.464229 0.616514 0.048 Uiso 1 1 calc R . . . .
C35 C 0.89643(18) 0.44252(14) 0.68484(14) 0.0465(7) Uani 1 1 d . . . . .
H35A H 0.907699 0.448540 0.725971 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.940800 0.459900 0.668289 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.895095 0.402679 0.676946 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.8134(2) 0.53067(14) 0.67326(16) 0.0547(8) Uani 1 1 d . . . . .
H36A H 0.827449 0.535425 0.714531 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.758221 0.546989 0.658749 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.855857 0.549157 0.655709 0.082 Uiso 1 1 calc GR . . . .


_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 S1 2.4145(7) . ?
In1 S2 2.3778(7) . ?
In1 N1 2.154(2) . ?
In1 N2 2.148(2) . ?
In2 S1 2.3978(7) . ?
In2 S2 2.4151(6) 7_656 ?
In2 N3 2.137(2) . ?
In2 N4 2.180(2) . ?
N1 C1 1.446(4) . ?
N1 C13 1.327(4) . ?
N2 C15 1.319(5) . ?
N2 C18 1.471(5) . ?
N3 C19 1.462(4) . ?
N3 C20 1.340(4) . ?
N4 C22 1.317(4) . ?
N4 C25 1.445(4) . ?
C1 C2 1.399(5) . ?
C1 C6 1.408(5) . ?
C2 C3 1.396(5) . ?
C2 C10 1.516(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(5) . ?
C6 C7 1.522(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.523(5) . ?
C7 C9 1.547(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.539(5) . ?
C10 C12 1.525(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.390(5) . ?
C13 C17 1.521(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(6) . ?
C15 C16 1.520(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.396(5) . ?
C20 C24 1.516(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.419(5) . ?
C22 C23 1.510(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(4) . ?
C25 C30 1.406(4) . ?
C26 C27 1.398(5) . ?
C26 C34 1.523(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(5) . ?
C30 C31 1.507(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.524(5) . ?
C31 C33 1.530(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.534(4) . ?
C34 C36 1.547(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 In1 S1 121.08(2) . . ?
N1 In1 S1 108.78(7) . . ?
N1 In1 S2 108.41(7) . . ?
N2 In1 S1 107.21(7) . . ?
N2 In1 S2 116.94(8) . . ?
N2 In1 N1 89.74(10) . . ?
S1 In2 S2 115.86(2) . 7_656 ?
N3 In2 S1 114.11(7) . . ?
N3 In2 S2 115.54(7) . 7_656 ?
N3 In2 N4 91.24(9) . . ?
N4 In2 S1 114.78(6) . . ?
N4 In2 S2 102.06(6) . 7_656 ?
In2 S1 In1 105.63(3) . . ?
In1 S2 In2 102.35(2) . 7_656 ?
C1 N1 In1 121.90(17) . . ?
C13 N1 In1 118.6(2) . . ?
C13 N1 C1 119.4(2) . . ?
C15 N2 In1 118.0(3) . . ?
C15 N2 C18 122.4(3) . . ?
C18 N2 In1 118.91(19) . . ?
C19 N3 In2 118.23(17) . . ?
C20 N3 In2 119.8(2) . . ?
C20 N3 C19 121.3(3) . . ?
C22 N4 In2 120.0(2) . . ?
C22 N4 C25 121.0(2) . . ?
C25 N4 In2 118.83(17) . . ?
C2 C1 N1 120.4(3) . . ?
C2 C1 C6 121.4(3) . . ?
C6 C1 N1 118.2(3) . . ?
C1 C2 C10 122.7(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C10 119.4(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.2(3) . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C7 119.9(3) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C8 111.4(3) . . ?
C6 C7 C9 111.4(4) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 110.2(3) . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.3 . . ?
C2 C10 C11 111.1(3) . . ?
C2 C10 C12 111.3(3) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 112.1(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 124.7(3) . . ?
N1 C13 C17 119.0(3) . . ?
C14 C13 C17 116.3(3) . . ?
C13 C14 H14 114.6 . . ?
C13 C14 C15 130.8(3) . . ?
C15 C14 H14 114.6 . . ?
N2 C15 C14 125.3(3) . . ?
N2 C15 C16 119.7(4) . . ?
C14 C15 C16 115.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
N2 C18 C19 112.8(3) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
N3 C19 C18 114.0(3) . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N3 C20 C21 124.8(3) . . ?
N3 C20 C24 119.1(3) . . ?
C21 C20 C24 116.1(3) . . ?
C20 C21 H21 114.2 . . ?
C20 C21 C22 131.5(3) . . ?
C22 C21 H21 114.2 . . ?
N4 C22 C21 125.4(3) . . ?
N4 C22 C23 120.5(3) . . ?
C21 C22 C23 114.1(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 120.4(3) . . ?
C26 C25 C30 121.9(3) . . ?
C30 C25 N4 117.7(3) . . ?
C25 C26 C34 124.4(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C34 117.7(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.9(3) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C31 122.7(3) . . ?
C29 C30 C25 117.1(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 H31 107.4 . . ?
C30 C31 C32 114.2(4) . . ?
C30 C31 C33 109.6(3) . . ?
C32 C31 H31 107.4 . . ?
C32 C31 C33 110.5(3) . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 108.4 . . ?
C26 C34 C35 110.7(2) . . ?
C26 C34 C36 112.0(3) . . ?
C35 C34 H34 108.4 . . ?
C35 C34 C36 108.9(3) . . ?
C36 C34 H34 108.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 N1 C1 C2 74.1(3) . . . . ?
In1 N1 C1 C6 -104.5(3) . . . . ?
In1 N1 C13 C14 16.5(5) . . . . ?
In1 N1 C13 C17 -163.2(3) . . . . ?
In1 N2 C15 C14 -19.2(5) . . . . ?
In1 N2 C15 C16 162.3(4) . . . . ?
In1 N2 C18 C19 -53.5(3) . . . . ?
In2 N3 C19 C18 108.5(2) . . . . ?
In2 N3 C20 C21 -20.3(4) . . . . ?
In2 N3 C20 C24 160.6(2) . . . . ?
In2 N4 C22 C21 6.2(4) . . . . ?
In2 N4 C22 C23 -174.0(2) . . . . ?
In2 N4 C25 C26 96.2(3) . . . . ?
In2 N4 C25 C30 -82.0(3) . . . . ?
N1 C1 C2 C3 -179.5(3) . . . . ?
N1 C1 C2 C10 -0.3(5) . . . . ?
N1 C1 C6 C5 -178.8(3) . . . . ?
N1 C1 C6 C7 2.9(4) . . . . ?
N1 C13 C14 C15 13.5(7) . . . . ?
N2 C18 C19 N3 -59.6(3) . . . . ?
N3 C20 C21 C22 -4.7(6) . . . . ?
N4 C25 C26 C27 -179.7(3) . . . . ?
N4 C25 C26 C34 0.0(4) . . . . ?
N4 C25 C30 C29 179.0(3) . . . . ?
N4 C25 C30 C31 -4.3(4) . . . . ?
C1 N1 C13 C14 -166.8(4) . . . . ?
C1 N1 C13 C17 13.5(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C10 C11 119.4(4) . . . . ?
C1 C2 C10 C12 -114.9(4) . . . . ?
C1 C6 C7 C8 115.7(4) . . . . ?
C1 C6 C7 C9 -120.8(4) . . . . ?
C2 C1 C6 C5 2.6(5) . . . . ?
C2 C1 C6 C7 -175.7(3) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C2 C10 C11 -61.4(5) . . . . ?
C3 C2 C10 C12 64.3(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C1 -2.4(5) . . . . ?
C4 C5 C6 C7 176.0(3) . . . . ?
C5 C6 C7 C8 -62.6(4) . . . . ?
C5 C6 C7 C9 60.9(5) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C6 C1 C2 C10 178.3(3) . . . . ?
C10 C2 C3 C4 179.7(4) . . . . ?
C13 N1 C1 C2 -102.5(4) . . . . ?
C13 N1 C1 C6 78.9(4) . . . . ?
C13 C14 C15 N2 -11.8(8) . . . . ?
C13 C14 C15 C16 166.7(5) . . . . ?
C15 N2 C18 C19 116.9(4) . . . . ?
C17 C13 C14 C15 -166.8(4) . . . . ?
C18 N2 C15 C14 170.3(4) . . . . ?
C18 N2 C15 C16 -8.2(6) . . . . ?
C19 N3 C20 C21 169.8(3) . . . . ?
C19 N3 C20 C24 -9.4(4) . . . . ?
C20 N3 C19 C18 -81.4(3) . . . . ?
C20 C21 C22 N4 12.9(6) . . . . ?
C20 C21 C22 C23 -166.9(3) . . . . ?
C22 N4 C25 C26 -78.9(3) . . . . ?
C22 N4 C25 C30 102.9(3) . . . . ?
C24 C20 C21 C22 174.5(3) . . . . ?
C25 N4 C22 C21 -178.7(3) . . . . ?
C25 N4 C22 C23 1.1(4) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C25 C26 C34 C35 -121.1(3) . . . . ?
C25 C26 C34 C36 117.2(3) . . . . ?
C25 C30 C31 C32 149.0(3) . . . . ?
C25 C30 C31 C33 -86.5(4) . . . . ?
C26 C25 C30 C29 0.8(4) . . . . ?
C26 C25 C30 C31 177.5(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C26 C34 C35 58.5(4) . . . . ?
C27 C26 C34 C36 -63.1(4) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C28 C29 C30 C25 0.4(5) . . . . ?
C28 C29 C30 C31 -176.4(4) . . . . ?
C29 C30 C31 C32 -34.4(5) . . . . ?
C29 C30 C31 C33 90.1(4) . . . . ?
C30 C25 C26 C27 -1.6(4) . . . . ?
C30 C25 C26 C34 178.1(3) . . . . ?
C34 C26 C27 C28 -178.6(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 600 electrons were
found in a volume of 2416Å^3 in 1 void per unit cell.
This is consistent with the presence of 2[C7H8] and 1[C4H8O]
per Formula Unit which account for 560 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.034 -0.193 0.250 603.8 149.9 '2 Toluene;1 THF'
2 -0.180 0.193 0.750 603.8 149.7 '2 Toluene;1 THF'
3 -0.466 0.307 0.250 603.8 149.9 '2 Toluene;1 THF'
4 -0.547 0.693 0.750 603.8 149.7 '2 Toluene;1 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 
'Crystal mounted in mineral oil using MiTenGen loops'
_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
;
_twin_special_details            
;
Component 2 rotated by 5.1344° 
 around [-0.00 -0.96 0.29] (reciprocal) or [0.08 -0.95 0.30] (direct)
;
####################################################################### 
# 
# 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_md107redabs
_database_code_depnum_ccdc_archive 'CCDC 1934797'
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robert.kretschmer@uni-jena.de
?
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 N4 S4, C7 H8'
_chemical_formula_sum            'C43 H60 N4 S4'
_chemical_formula_weight         761.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H52 N4 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   9.2217(2)
_cell_length_b                   18.6267(5)
_cell_length_c                   24.4822(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4205.30(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.4430
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41h (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 16 0.0270
5 6 -2 0.1167
0 -2 -16 0.0582
3 10 5 0.0797
2 8 -10 0.0971
-1 9 -10 0.0506
1 -11 7 0.0267
0 -12 -5 0.0332
-3 10 -4 0.0739
0 7 13 0.0213
-5 3 -8 0.1114
-4 7 8 0.0824
5 -6 -6 0.1029
-6 -2 -1 0.1256
-6 -1 5 0.1194

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.077
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.9999 15.9993 0.1612 0.1032 1.0008
5.0000 6.0001 -2.0005 -0.8639 -0.4408 0.1398
0.0000 -1.9999 -15.9993 -0.1612 -0.1032 -1.0008
3.0000 10.0000 4.9986 -0.4743 -0.6724 0.5973
2.0000 8.0001 -10.0008 -0.4603 -0.7731 -0.3688
-1.0000 9.0000 -10.0012 0.0304 -0.8946 -0.4217
1.0000 -10.9999 7.0016 -0.0553 1.0046 0.1977
0.0000 -11.9999 -4.9981 -0.0131 0.8735 -0.5668
-3.0000 9.9999 -4.0016 0.4193 -0.9037 -0.0909
-0.0000 6.9999 12.9986 0.1133 -0.3441 0.9332
-5.0000 2.9999 -8.0006 0.7296 -0.4398 -0.5364
-4.0000 6.9998 7.9985 0.7196 -0.4819 0.5342
5.0000 -5.9998 -5.9986 -0.8666 0.4491 -0.3672
-6.0000 -2.0002 -1.0001 0.9841 0.0592 -0.2548
-6.0000 -1.0002 4.9996 1.0437 0.0780 0.1261

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12714
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -133.00 -35.00   1.00    4.03    --  -44.56-178.00 120.00   98
  2  ω     36.00  98.00   1.00   20.00    --  104.50 -45.00-180.00   62
  3  ω     36.00  98.00   1.00   20.00    --  104.50 -45.00 120.00   62
  4  ω     23.00 109.00   1.00   20.00    --  104.50 -94.00  90.00   86
  5  ω     36.00  98.00   1.00   20.00    --  104.50 -45.00  60.00   62
  6  ω     14.00 114.00   1.00    4.03    --   44.56  77.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV-50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1646640000
_diffrn_orient_matrix_UB_12      -0.0032743000
_diffrn_orient_matrix_UB_13      0.0104814000
_diffrn_orient_matrix_UB_21      0.0139476000
_diffrn_orient_matrix_UB_22      -0.0796212000
_diffrn_orient_matrix_UB_23      0.0164027000
_diffrn_orient_matrix_UB_31      0.0250619000
_diffrn_orient_matrix_UB_32      0.0223420000
_diffrn_orient_matrix_UB_33      0.0597627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_type              'GV-50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                6680
_reflns_number_total             7213
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41h (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2618 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.048
_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)+(0.0461P)²+0.0962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0884
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S2: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C31(H31), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C3(H3A), C4(H4), C5(H5), C27(H27), C28(H28), C29(H29),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_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
S1 S 0.93541(8) 0.49318(4) 0.54792(3) 0.03003(18) Uani 1 1 d . . . . .
S2 S 0.97718(8) 0.58324(5) 0.49957(3) 0.03240(18) Uani 1 1 d . U . A 1
S3 S 0.95047(9) 0.67668(4) 0.54323(4) 0.03281(19) Uani 1 1 d . . . . .
S4 S 0.76256(9) 0.72764(4) 0.51608(3) 0.02979(18) Uani 1 1 d . . . . .
N1 N 0.5883(3) 0.40028(13) 0.48386(10) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.5146(3) 0.46659(14) 0.57301(10) 0.0268(5) Uani 1 1 d . . . . .
H2 H 0.497251 0.432774 0.548778 0.032 Uiso 1 1 calc R . . . .
N3 N 0.4339(3) 0.62233(14) 0.58284(10) 0.0254(5) Uani 1 1 d . . . . .
H3 H 0.431072 0.644295 0.614648 0.031 Uiso 1 1 calc R . . . .
N4 N 0.5429(3) 0.71370(13) 0.65384(10) 0.0226(5) Uani 1 1 d . . . . .
C1 C 0.5412(3) 0.35673(16) 0.43967(11) 0.0214(6) Uani 1 1 d . . . . .
C2 C 0.5799(3) 0.28344(16) 0.43795(12) 0.0237(6) Uani 1 1 d . . . . .
C3 C 0.5181(3) 0.24114(17) 0.39730(13) 0.0294(7) Uani 1 1 d . . . . .
H3A H 0.543487 0.191778 0.395363 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4210(4) 0.26853(18) 0.35958(13) 0.0295(7) Uani 1 1 d . . . . .
H4 H 0.380845 0.238518 0.332103 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3833(3) 0.34053(18) 0.36254(13) 0.0270(7) Uani 1 1 d . . . . .
H5 H 0.318155 0.359797 0.336290 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4385(3) 0.38510(16) 0.40303(12) 0.0238(6) Uani 1 1 d . . . . .
C7 C 0.3887(4) 0.46218(18) 0.40711(13) 0.0314(7) Uani 1 1 d . . . . .
H7 H 0.426644 0.482200 0.442217 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2237(5) 0.4687(2) 0.4082(2) 0.0548(11) Uani 1 1 d . . . . .
H8A H 0.184633 0.456850 0.372019 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.196434 0.517911 0.417789 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.183999 0.435368 0.435310 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.4501(5) 0.5067(2) 0.3611(2) 0.0501(10) Uani 1 1 d . . . . .
H9A H 0.556169 0.503209 0.361365 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.421359 0.556973 0.365962 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.412781 0.488929 0.326184 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.6827(3) 0.25173(16) 0.48024(14) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.766998 0.285185 0.483660 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7427(4) 0.17798(18) 0.46370(17) 0.0384(8) Uani 1 1 d . . . . .
H11A H 0.663140 0.143210 0.461821 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.813878 0.162053 0.490865 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.789561 0.181594 0.427873 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.6104(4) 0.2468(2) 0.53669(15) 0.0378(8) Uani 1 1 d . . . . .
H12A H 0.579747 0.294765 0.548393 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.679699 0.227258 0.563141 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.525585 0.215202 0.534524 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.7173(3) 0.42707(15) 0.48874(12) 0.0225(6) Uani 1 1 d . . . . .
C14 C 0.8297(3) 0.41923(18) 0.44439(14) 0.0298(7) Uani 1 1 d . . . . .
H14A H 0.792360 0.387525 0.415705 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.918372 0.398577 0.459855 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.851280 0.466485 0.428794 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.7544(3) 0.46725(16) 0.53826(12) 0.0243(6) Uani 1 1 d . . . . .
C16 C 0.6532(3) 0.48569(16) 0.57855(12) 0.0234(6) Uani 1 1 d . . . . .
C17 C 0.6974(4) 0.5255(2) 0.62962(14) 0.0341(8) Uani 1 1 d . . . . .
H17A H 0.720358 0.575409 0.620400 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.783049 0.502467 0.645607 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.617562 0.524420 0.656018 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.3890(3) 0.49416(18) 0.60161(13) 0.0283(7) Uani 1 1 d . . . . .
H18A H 0.415080 0.503393 0.640208 0.034 Uiso 1 1 calc R . . . .
H18B H 0.311247 0.457540 0.601100 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3324(3) 0.56351(18) 0.57590(13) 0.0284(7) Uani 1 1 d . . . . .
H19A H 0.315166 0.555574 0.536441 0.034 Uiso 1 1 calc R . . . .
H19B H 0.238610 0.576446 0.592962 0.034 Uiso 1 1 calc R . . . .
C20 C 0.5310(3) 0.64738(16) 0.54727(12) 0.0230(6) Uani 1 1 d . . . . .
C21 C 0.5291(4) 0.61670(18) 0.49027(12) 0.0295(7) Uani 1 1 d . . . . .
H21A H 0.559681 0.566325 0.491399 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.595791 0.644013 0.467023 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.430746 0.619816 0.475339 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.6267(3) 0.70159(17) 0.56220(12) 0.0243(6) Uani 1 1 d . . . . .
C23 C 0.6204(3) 0.73977(16) 0.61444(13) 0.0240(6) Uani 1 1 d . . . . .
C24 C 0.6986(4) 0.81104(18) 0.61931(14) 0.0327(7) Uani 1 1 d . . . . .
H24A H 0.677641 0.832475 0.655009 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.665423 0.843410 0.590337 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.803288 0.803322 0.615753 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.5194(3) 0.75064(16) 0.70386(12) 0.0230(6) Uani 1 1 d . . . . .
C26 C 0.5966(3) 0.72740(17) 0.75070(13) 0.0263(6) Uani 1 1 d . . . . .
C27 C 0.5616(4) 0.75929(19) 0.80058(13) 0.0340(7) Uani 1 1 d . . . . .
H27 H 0.613090 0.745169 0.832433 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4548(4) 0.8106(2) 0.80498(14) 0.0382(8) Uani 1 1 d . . . . .
H28 H 0.433175 0.831383 0.839461 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3790(4) 0.8317(2) 0.75879(14) 0.0339(8) Uani 1 1 d . . . . .
H29 H 0.304758 0.866813 0.762087 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4096(3) 0.80256(18) 0.70749(13) 0.0276(7) Uani 1 1 d . . . . .
C31 C 0.3225(4) 0.82520(19) 0.65743(13) 0.0303(7) Uani 1 1 d . . . . .
H31 H 0.368102 0.802167 0.624791 0.036 Uiso 1 1 calc R . . . .
C32 C 0.1669(5) 0.7987(3) 0.6608(2) 0.0581(12) Uani 1 1 d . . . . .
H32A H 0.166153 0.746118 0.662091 0.087 Uiso 1 1 calc GR . . . .
H32B H 0.113053 0.815109 0.628661 0.087 Uiso 1 1 calc GR . . . .
H32C H 0.121229 0.817786 0.693923 0.087 Uiso 1 1 calc GR . . . .
C33 C 0.3270(5) 0.9062(2) 0.64876(18) 0.0460(9) Uani 1 1 d . . . . .
H33A H 0.278097 0.930181 0.679240 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.277612 0.918199 0.614511 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.428088 0.922149 0.646935 0.069 Uiso 1 1 calc GR . . . .
C34 C 0.7121(4) 0.66972(19) 0.74515(14) 0.0331(7) Uani 1 1 d . . . . .
H34 H 0.679966 0.635696 0.715968 0.040 Uiso 1 1 calc R . . . .
C35 C 0.8570(4) 0.7016(2) 0.72748(18) 0.0461(10) Uani 1 1 d . . . . .
H35A H 0.846035 0.724592 0.691707 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.929681 0.663385 0.725049 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.888346 0.737411 0.754347 0.069 Uiso 1 1 calc GR . . . .
C36 C 0.7345(5) 0.6264(2) 0.79753(17) 0.0467(10) Uani 1 1 d . . . . .
H36A H 0.780103 0.656817 0.825277 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.797204 0.585095 0.789869 0.070 Uiso 1 1 calc GR . . . .
H36C H 0.640475 0.609373 0.811000 0.070 Uiso 1 1 calc GR . . . .
C37 C 0.0541(7) 0.4060(3) 0.7031(2) 0.0795(17) Uani 1 1 d . . . . .
H37A H -0.018150 0.402205 0.732339 0.119 Uiso 1 1 calc GR . . . .
H37B H 0.105220 0.360127 0.699346 0.119 Uiso 1 1 calc GR . . . .
H37C H 0.005441 0.417701 0.668661 0.119 Uiso 1 1 calc GR . . . .
C38 C 0.1607(4) 0.4640(2) 0.71689(15) 0.0392(8) Uani 1 1 d . . . . .
C39 C 0.2928(5) 0.4493(2) 0.74155(16) 0.0458(10) Uani 1 1 d . . . . .
H39 H 0.317662 0.400993 0.749733 0.055 Uiso 1 1 calc R . . . .
C40 C 0.3877(4) 0.5030(3) 0.75430(16) 0.0493(10) Uani 1 1 d . . . . .
H40 H 0.477784 0.491580 0.770997 0.059 Uiso 1 1 calc R . . . .
C41 C 0.3537(4) 0.5737(2) 0.74313(16) 0.0437(9) Uani 1 1 d . . . . .
H41 H 0.419604 0.611018 0.752288 0.052 Uiso 1 1 calc R . . . .
C42 C 0.2240(4) 0.5893(2) 0.71868(15) 0.0412(9) Uani 1 1 d . . . . .
H42 H 0.199618 0.637823 0.710891 0.049 Uiso 1 1 calc R . . . .
C43 C 0.1286(4) 0.5354(2) 0.70533(15) 0.0390(8) Uani 1 1 d . . . . .
H43 H 0.039578 0.547009 0.687951 0.047 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
S1 S2 2.0888(12) . ?
S1 C15 1.753(3) . ?
S2 S3 2.0574(12) . ?
S3 S4 2.0846(12) . ?
S4 C22 1.755(3) . ?
N1 C1 1.420(4) . ?
N1 C13 1.296(4) . ?
N2 H2 0.8800 . ?
N2 C16 1.334(4) . ?
N2 C18 1.448(4) . ?
N3 H3 0.8800 . ?
N3 C19 1.451(4) . ?
N3 C20 1.333(4) . ?
N4 C23 1.295(4) . ?
N4 C25 1.421(4) . ?
C1 C2 1.412(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.391(4) . ?
C2 C10 1.523(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 C7 1.511(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(6) . ?
C7 C9 1.509(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.535(4) . ?
C10 C12 1.537(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.508(4) . ?
C13 C15 1.465(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(4) . ?
C16 C17 1.510(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.508(4) . ?
C20 C22 1.390(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.464(4) . ?
C23 C24 1.515(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.417(4) . ?
C25 C30 1.403(5) . ?
C26 C27 1.396(5) . ?
C26 C34 1.519(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(5) . ?
C30 C31 1.525(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.519(5) . ?
C31 C33 1.523(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.525(5) . ?
C34 C36 1.530(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.499(6) . ?
C38 C39 1.386(6) . ?
C38 C43 1.392(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.370(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(6) . ?
C43 H43 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
C15 S1 S2 108.68(10) . . ?
S3 S2 S1 111.28(5) . . ?
S2 S3 S4 108.61(5) . . ?
C22 S4 S3 105.21(11) . . ?
C13 N1 C1 124.8(3) . . ?
C16 N2 H2 115.7 . . ?
C16 N2 C18 128.5(3) . . ?
C18 N2 H2 115.7 . . ?
C19 N3 H3 115.8 . . ?
C20 N3 H3 115.8 . . ?
C20 N3 C19 128.4(3) . . ?
C23 N4 C25 123.0(3) . . ?
C2 C1 N1 119.9(3) . . ?
C6 C1 N1 118.5(3) . . ?
C6 C1 C2 120.9(3) . . ?
C1 C2 C10 120.8(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C10 121.4(3) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 120.2(3) . . ?
C6 C7 H7 107.8 . . ?
C6 C7 C8 112.3(3) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 C6 111.0(3) . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 110.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.4 . . ?
C2 C10 C11 113.1(3) . . ?
C2 C10 C12 111.4(3) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 109.9(3) . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 121.8(3) . . ?
N1 C13 C15 119.2(3) . . ?
C15 C13 C14 119.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 S1 118.3(2) . . ?
C16 C15 S1 118.1(2) . . ?
C16 C15 C13 123.5(3) . . ?
N2 C16 C15 120.1(3) . . ?
N2 C16 C17 118.3(3) . . ?
C15 C16 C17 121.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
N2 C18 C19 112.0(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
N3 C19 C18 111.6(3) . . ?
N3 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N3 C20 C21 117.6(3) . . ?
N3 C20 C22 120.6(3) . . ?
C22 C20 C21 121.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 S4 119.0(2) . . ?
C20 C22 C23 123.9(3) . . ?
C23 C22 S4 117.1(2) . . ?
N4 C23 C22 119.4(3) . . ?
N4 C23 C24 122.2(3) . . ?
C22 C23 C24 118.4(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 118.2(3) . . ?
C30 C25 N4 119.9(3) . . ?
C30 C25 C26 121.4(3) . . ?
C25 C26 C34 119.7(3) . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 C34 122.8(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C31 121.3(3) . . ?
C29 C30 C25 118.1(3) . . ?
C29 C30 C31 120.6(3) . . ?
C30 C31 H31 107.6 . . ?
C32 C31 C30 111.3(3) . . ?
C32 C31 H31 107.6 . . ?
C32 C31 C33 110.8(3) . . ?
C33 C31 C30 111.8(3) . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 107.7 . . ?
C26 C34 C35 111.4(3) . . ?
C26 C34 C36 113.1(3) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C36 109.0(3) . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C39 C38 C37 122.2(4) . . ?
C39 C38 C43 117.6(4) . . ?
C43 C38 C37 120.2(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.0(4) . . ?
C42 C43 H43 119.5 . . ?

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
S1 C15 C16 N2 -179.5(2) . . . . ?
S1 C15 C16 C17 -1.2(4) . . . . ?
S2 S1 C15 C13 78.4(2) . . . . ?
S2 S1 C15 C16 -102.0(2) . . . . ?
S3 S4 C22 C20 -100.5(2) . . . . ?
S3 S4 C22 C23 80.4(2) . . . . ?
S4 C22 C23 N4 -166.2(2) . . . . ?
S4 C22 C23 C24 17.2(4) . . . . ?
N1 C1 C2 C3 173.0(3) . . . . ?
N1 C1 C2 C10 -5.4(4) . . . . ?
N1 C1 C6 C5 -174.7(3) . . . . ?
N1 C1 C6 C7 5.5(4) . . . . ?
N1 C13 C15 S1 172.0(2) . . . . ?
N1 C13 C15 C16 -7.5(4) . . . . ?
N2 C18 C19 N3 -67.5(3) . . . . ?
N3 C20 C22 S4 174.7(2) . . . . ?
N3 C20 C22 C23 -6.3(5) . . . . ?
N4 C25 C26 C27 -173.6(3) . . . . ?
N4 C25 C26 C34 6.3(4) . . . . ?
N4 C25 C30 C29 172.9(3) . . . . ?
N4 C25 C30 C31 -5.3(5) . . . . ?
C1 N1 C13 C14 5.1(4) . . . . ?
C1 N1 C13 C15 -176.0(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C10 C11 -165.0(3) . . . . ?
C1 C2 C10 C12 70.6(4) . . . . ?
C1 C6 C7 C8 -128.6(4) . . . . ?
C1 C6 C7 C9 107.7(4) . . . . ?
C2 C1 C6 C5 -4.4(4) . . . . ?
C2 C1 C6 C7 175.7(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C2 C10 C11 16.6(4) . . . . ?
C3 C2 C10 C12 -107.7(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C1 3.6(5) . . . . ?
C4 C5 C6 C7 -176.5(3) . . . . ?
C5 C6 C7 C8 51.5(4) . . . . ?
C5 C6 C7 C9 -72.2(4) . . . . ?
C6 C1 C2 C3 2.9(4) . . . . ?
C6 C1 C2 C10 -175.5(3) . . . . ?
C10 C2 C3 C4 177.9(3) . . . . ?
C13 N1 C1 C2 78.6(4) . . . . ?
C13 N1 C1 C6 -111.1(3) . . . . ?
C13 C15 C16 N2 0.0(5) . . . . ?
C13 C15 C16 C17 178.4(3) . . . . ?
C14 C13 C15 S1 -9.1(4) . . . . ?
C14 C13 C15 C16 171.4(3) . . . . ?
C16 N2 C18 C19 83.0(4) . . . . ?
C18 N2 C16 C15 -163.3(3) . . . . ?
C18 N2 C16 C17 18.3(5) . . . . ?
C19 N3 C20 C21 6.3(5) . . . . ?
C19 N3 C20 C22 -175.8(3) . . . . ?
C20 N3 C19 C18 98.4(4) . . . . ?
C20 C22 C23 N4 14.7(5) . . . . ?
C20 C22 C23 C24 -161.9(3) . . . . ?
C21 C20 C22 S4 -7.5(4) . . . . ?
C21 C20 C22 C23 171.5(3) . . . . ?
C23 N4 C25 C26 -104.3(3) . . . . ?
C23 N4 C25 C30 83.4(4) . . . . ?
C25 N4 C23 C22 -173.7(3) . . . . ?
C25 N4 C23 C24 2.7(5) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C25 C26 C34 C35 83.7(4) . . . . ?
C25 C26 C34 C36 -153.2(3) . . . . ?
C25 C30 C31 C32 110.0(4) . . . . ?
C25 C30 C31 C33 -125.5(4) . . . . ?
C26 C25 C30 C29 0.8(5) . . . . ?
C26 C25 C30 C31 -177.4(3) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C26 C34 C35 -96.4(4) . . . . ?
C27 C26 C34 C36 26.8(5) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C28 C29 C30 C25 0.3(5) . . . . ?
C28 C29 C30 C31 178.5(3) . . . . ?
C29 C30 C31 C32 -68.2(4) . . . . ?
C29 C30 C31 C33 56.3(4) . . . . ?
C30 C25 C26 C27 -1.4(5) . . . . ?
C30 C25 C26 C34 178.5(3) . . . . ?
C34 C26 C27 C28 -178.8(3) . . . . ?
C37 C38 C39 C40 -179.3(4) . . . . ?
C37 C38 C43 C42 178.7(4) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C39 C38 C43 C42 -0.9(5) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
C41 C42 C43 C38 0.8(6) . . . . ?
C43 C38 C39 C40 0.3(5) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal mounted in mineral oil using MiTenGen loops'
_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 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_md47red2abs
_database_code_depnum_ccdc_archive 'CCDC 1934796'
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robert.kretschmer@uni-jena.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H104 In4 N8 O1.96'
_chemical_formula_sum            'C72 H104 In4 N8 O1.96'
_chemical_formula_weight         1572.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H104In4N8O2
_chemical_oxdiff_usercomment     'orange block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7484(2)
_cell_length_b                   12.8340(3)
_cell_length_c                   14.8693(3)
_cell_angle_alpha                106.288(2)
_cell_angle_beta                 110.634(2)
_cell_angle_gamma                98.668(2)
_cell_volume                     1934.67(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26331
_cell_measurement_temperature    123.01(16)
_cell_measurement_theta_max      74.4600
_cell_measurement_theta_min      3.3460
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    9.744
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -5 2 0.0318
5 -5 -5 0.0529
-6 5 2 0.0155
4 -7 -1 0.0515
-2 8 1 0.0382
-3 2 8 0.0010
2 6 3 0.0375
0 2 -9 0.0525
8 -2 -2 0.0379
-6 5 -2 0.0282
0 -7 7 0.0704
-3 3 -7 0.0384
3 -2 -8 0.0555
-5 -4 0 0.0612

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0000 -5.0005 2.0004 -0.7170 -0.4493 0.5244
5.0002 -5.0002 -4.9998 -0.9310 0.3008 0.0728
-6.0001 5.0004 1.9997 0.8880 0.0882 -0.2678
4.0000 -7.0003 -0.9997 -0.7910 0.2345 0.4788
-2.0000 8.0002 0.9997 0.6786 -0.5593 -0.5495
-3.0002 2.0000 8.0001 0.7142 -0.5436 0.3531
2.0001 5.9999 2.9999 0.3067 -1.0366 -0.2586
0.0003 2.0002 -9.0003 -0.2685 0.6359 -0.7293
8.0002 -2.0005 -1.9998 -0.8841 -0.5895 0.0449
-6.0000 5.0005 -2.0004 0.7170 0.4493 -0.5244
-0.0003 -7.0002 7.0005 -0.1078 -0.0144 0.9813
-2.9998 3.0004 -7.0004 0.1311 0.7221 -0.6850
3.0002 -2.0000 -8.0001 -0.7142 0.5436 -0.3531
-5.0000 -4.0000 0.0000 0.1938 0.9443 0.2910

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         3.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00   1.00   1.00    1.00    --    0.00 121.00-130.40   52
  2  ω      6.00  33.00   1.00    1.00    --   40.00  88.00 172.49   27
  3  ω    -69.00  25.00   1.00    1.00    --  -44.81  57.00-150.00   94
  4  ω    -75.00  27.00   1.00    1.00    --  -44.81  77.00   0.00  102
  5  ω     21.00 114.00   1.00    1.00    --   44.81  57.00  90.00   93
  6  ω     21.00 114.00   1.00    1.00    --   44.81  57.00-120.00   93
  7  ω     17.00  47.00   1.00    1.00    --   48.00  79.00 118.76   30
  8  ω     16.00  46.00   1.00    1.00    --   48.00  81.00  73.53   30
  9  ω     17.00  47.00   1.00    1.00    --   48.00  79.00 -70.50   30
 10  ω     16.00  45.00   1.00    1.00    --   48.00  82.00-153.72   29
 11  ω     21.00  49.00   1.00    1.00    --   52.00  78.00  -5.07   28
 12  ω     21.00  49.00   1.00    1.00    --   52.00  78.00 170.73   28
 13  ω     31.00 131.00   1.00    1.00    --   60.00  74.00 -81.04  100
 14  ω     30.00 132.00   1.00    1.00    --   60.00  77.00   7.50  102
 15  ω     34.00 135.00   1.00    1.00    --   64.00  75.00 121.71  101
 16  ω     34.00 135.00   1.00    1.00    --   64.00  76.00  44.52  101
 17  ω     34.00 135.00   1.00    1.00    --   64.00  76.00-142.82  101
 18  ω     38.00  65.00   1.00    1.00    --   68.00  76.00 174.49   27
 19  ω     38.00  64.00   1.00    1.00    --   68.00  75.00  68.49   26
 20  ω     41.00  83.00   1.00    1.00    --   68.00  74.00  98.70   42
 21  ω     38.00  70.00   1.00    1.00    --   68.00  75.00 -58.51   32
 22  ω     43.00  69.00   1.00    1.00    --   72.00  77.00-117.79   26
 23  ω     42.00  75.00   1.00    1.00    --   72.00  77.00   1.33   33
 24  ω     43.00  68.00   1.00    1.00    --   72.00  77.00 -52.17   25
 25  ω     95.00 140.00   1.00    1.00    --   72.00  77.00-117.79   45
 26  ω     58.00  90.00   1.00    1.50    --   84.00  63.00  -0.67   32
 27  ω     56.00  82.00   1.00    1.50    --   84.00  69.00 -36.39   26
 28  ω     55.00  83.00   1.00    1.50    --   84.00  72.00 144.27   28
 29  ω     61.00 157.00   1.00    1.50    --   88.00  67.00  66.37   96
 30  ω    126.00 162.00   1.00    1.50    --   92.00  71.00-132.72   36
 31  ω     64.00  90.00   1.00    1.50    --   92.00  71.00-132.72   26
 32  ω    130.00 163.00   1.00    1.50    --   92.00  74.00-176.28   33
 33  ω     63.00  90.00   1.00    1.50    --   92.00  74.00-176.28   27
 34  ω     40.00  83.00   1.00    1.50    --  104.50 -94.00  30.00   43
 35  ω     23.00 100.00   1.00    1.50    --  104.50 -94.00 -30.00   77
 36  ω     29.00 108.00   1.00    1.50    --  104.50 -94.00 150.00   79
 37  ω     26.00 109.00   1.00    1.50    --  104.50 -94.00-120.00   83
 38  ω     76.00 170.00   1.00    1.50    --  104.50  77.00 120.00   94
 39  ω     81.00 107.00   1.00    1.50    --  104.50  61.00  90.00   26
 40  ω     74.00 162.00   1.00    1.50    --  104.50  77.00 150.00   88
 41  ω     82.00 169.00   1.00    1.50    --  104.50  61.00  30.00   87
 42  ω     74.00 143.00   1.00    1.50    --  104.50  77.00  90.00   69
 43  ω     74.00 100.00   1.00    1.50    --  104.50  77.00   0.00   26
 44  ω     79.00 147.00   1.00    1.50    --  104.50  61.00-150.00   68
 45  ω     74.00 146.00   1.00    1.50    --  104.50  77.00 -90.00   72
 46  ω     75.00 174.00   1.00    1.50    --  104.50  77.00 -60.00   99
 47  ω     36.00  84.00   1.00    1.50    --  104.50 -61.00-120.00   48
 48  ω     39.00 121.00   1.00    1.50    --  104.50-125.00 120.00   82
 49  ω    145.00 175.00   1.00    1.50    --  104.50  77.00-120.00   30
 50  ω     74.00 126.00   1.00    1.50    --  104.50  77.00-120.00   52
 51  ω     75.00 175.00   1.00    1.50    --  104.50  77.00 -30.00  100
 52  ω    137.00 163.00   1.00    1.50    --  104.50  77.00  60.00   26
 53  ω     75.00 111.00   1.00    1.50    --  104.50  77.00  60.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV-50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0852817000
_diffrn_orient_matrix_UB_12      0.0581628000
_diffrn_orient_matrix_UB_13      0.0427525000
_diffrn_orient_matrix_UB_21      -0.1183014000
_diffrn_orient_matrix_UB_22      -0.0882098000
_diffrn_orient_matrix_UB_23      -0.0902616000
_diffrn_orient_matrix_UB_31      0.0026308000
_diffrn_orient_matrix_UB_32      -0.0760477000
_diffrn_orient_matrix_UB_33      0.0641334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_type              'GV-50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7124
_reflns_number_total             7732
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7732
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.032
_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)+(0.0232P)²+1.1648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
In \\sim In1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
3. Others
 Sof(In)=1-FVAR(1)
 Sof(In1)=Sof(O1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C31(H31), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C21(H21), C27(H27), C28(H28), C29(H29)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_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
In In 0.5724(11) 0.5914(10) 0.6711(5) 0.0143(8) Uani 0.0224(10) 1 d . U P A 2
In1 In 0.53108(2) 0.55491(2) 0.67158(2) 0.01442(6) Uani 0.9776(10) 1 d . U P A
1
In2 In 0.64510(2) 0.61094(2) 0.50369(2) 0.01526(4) Uani 1 1 d . . . . .
O1 O 0.64291(13) 0.66356(12) 0.64344(11) 0.0210(3) Uani 0.9776(10) 1 d . . P A
1
N1 N 0.63596(16) 0.56697(15) 0.82631(12) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.40177(15) 0.64095(14) 0.71929(13) 0.0186(4) Uani 1 1 d . . . . .
N3 N 0.23250(15) 0.50378(14) 0.48618(12) 0.0175(3) Uani 1 1 d . . . . .
N4 N 0.19384(15) 0.25750(14) 0.46755(12) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.75322(19) 0.53674(18) 0.84545(14) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.7508(2) 0.4224(2) 0.82155(16) 0.0249(5) Uani 1 1 d . . . . .
C3 C 0.8644(2) 0.3943(2) 0.83468(18) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.864559 0.317337 0.819254 0.037 Uiso 1 1 calc R . . . .
C4 C 0.9759(2) 0.4761(2) 0.86954(18) 0.0344(6) Uani 1 1 d . . . . .
H4 H 1.052384 0.455564 0.878102 0.041 Uiso 1 1 calc R . . . .
C5 C 0.9766(2) 0.5885(2) 0.89215(17) 0.0313(5) Uani 1 1 d . . . . .
H5 H 1.054055 0.644391 0.915964 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8661(2) 0.62145(19) 0.88077(16) 0.0244(5) Uani 1 1 d . . . . .
C7 C 0.8707(2) 0.7453(2) 0.90846(19) 0.0326(5) Uani 1 1 d . . . . .
H7 H 0.781859 0.751065 0.888453 0.039 Uiso 1 1 calc R . . . .
C8 C 0.9293(3) 0.8017(3) 0.8533(2) 0.0543(8) Uani 1 1 d . . . . .
H8A H 1.018504 0.802151 0.875887 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.923260 0.879563 0.869147 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.884365 0.760199 0.778854 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.9439(4) 0.8081(3) 1.0252(2) 0.0723(12) Uani 1 1 d . . . . .
H9A H 0.909479 0.768213 1.061411 0.108 Uiso 1 1 calc GR . . . .
H9B H 0.935365 0.885140 1.043414 0.108 Uiso 1 1 calc GR . . . .
H9C H 1.033545 0.810948 1.045318 0.108 Uiso 1 1 calc GR . . . .
C10 C 0.6295(2) 0.3299(2) 0.7824(2) 0.0324(5) Uani 1 1 d . . . . .
H10 H 0.559792 0.366730 0.779559 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5955(3) 0.2494(2) 0.6730(2) 0.0420(7) Uani 1 1 d . . . . .
H11A H 0.591482 0.292740 0.627799 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.513107 0.194671 0.647351 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.660308 0.209131 0.674019 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.6363(3) 0.2638(3) 0.8545(3) 0.0536(8) Uani 1 1 d . . . . .
H12A H 0.701587 0.224017 0.856425 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.554171 0.208880 0.829149 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.657571 0.316279 0.923944 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.5942(2) 0.59447(18) 0.89979(15) 0.0225(4) Uani 1 1 d . . . . .
C14 C 0.4878(2) 0.6339(2) 0.89121(16) 0.0254(5) Uani 1 1 d . . . . .
H14 H 0.468900 0.645225 0.949737 0.030 Uiso 1 1 calc R . . . .
C15 C 0.40302(19) 0.66017(18) 0.81193(16) 0.0220(4) Uani 1 1 d . . . . .
C16 C 0.3071(2) 0.7138(2) 0.83897(17) 0.0316(5) Uani 1 1 d . . . . .
H16A H 0.305912 0.781146 0.820291 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.330640 0.735308 0.913143 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.222944 0.659530 0.800951 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.6667(2) 0.5840(2) 1.00195(17) 0.0336(6) Uani 1 1 d . . . . .
H17A H 0.680052 0.508700 0.989944 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.618175 0.595229 1.043948 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.748778 0.641457 1.038159 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.30967(19) 0.67677(18) 0.64561(16) 0.0216(4) Uani 1 1 d . . . . .
H18A H 0.336656 0.760164 0.668119 0.026 Uiso 1 1 calc R . . . .
H18B H 0.226154 0.655091 0.647328 0.026 Uiso 1 1 calc R . . . .
C19 C 0.29495(19) 0.62561(17) 0.53444(15) 0.0200(4) Uani 1 1 d . . . . .
H19A H 0.245219 0.664535 0.492835 0.024 Uiso 1 1 calc R . . . .
H19B H 0.379816 0.639628 0.533796 0.024 Uiso 1 1 calc R . . . .
C20 C 0.11090(19) 0.46375(18) 0.42388(15) 0.0184(4) Uani 1 1 d . . . . .
C21 C 0.04433(18) 0.34848(18) 0.38345(15) 0.0196(4) Uani 1 1 d . . . . .
H21 H -0.038143 0.329941 0.330541 0.024 Uiso 1 1 calc R . . . .
C22 C 0.07809(18) 0.25636(17) 0.40737(15) 0.0176(4) Uani 1 1 d . . . . .
C23 C -0.0272(2) 0.14797(19) 0.36253(18) 0.0264(5) Uani 1 1 d . . . . .
H23A H -0.002341 0.085733 0.325745 0.040 Uiso 1 1 calc GR . . . .
H23B H -0.104393 0.156454 0.314572 0.040 Uiso 1 1 calc GR . . . .
H23C H -0.043053 0.131538 0.418248 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.0341(2) 0.54278(19) 0.39316(17) 0.0250(5) Uani 1 1 d . . . . .
H24A H 0.039343 0.600067 0.455147 0.038 Uiso 1 1 calc GR . . . .
H24B H -0.054451 0.499509 0.349524 0.038 Uiso 1 1 calc GR . . . .
H24C H 0.067886 0.579888 0.354951 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.21605(18) 0.16425(17) 0.49974(15) 0.0176(4) Uani 1 1 d . . . . .
C26 C 0.26401(19) 0.08382(17) 0.44938(16) 0.0202(4) Uani 1 1 d . . . . .
C27 C 0.2952(2) 0.00084(18) 0.48955(17) 0.0247(5) Uani 1 1 d . . . . .
H27 H 0.327959 -0.053730 0.456466 0.030 Uiso 1 1 calc R . . . .
C28 C 0.2795(2) -0.00396(19) 0.57621(18) 0.0265(5) Uani 1 1 d . . . . .
H28 H 0.302078 -0.060764 0.602705 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2305(2) 0.07506(19) 0.62438(17) 0.0246(5) Uani 1 1 d . . . . .
H29 H 0.219279 0.071340 0.683750 0.030 Uiso 1 1 calc R . . . .
C30 C 0.19748(19) 0.15933(17) 0.58753(16) 0.0198(4) Uani 1 1 d . . . . .
C31 C 0.1471(2) 0.24672(18) 0.64276(16) 0.0234(5) Uani 1 1 d . . . . .
H31 H 0.093565 0.274367 0.590618 0.028 Uiso 1 1 calc R . . . .
C32 C 0.0637(3) 0.1992(2) 0.6891(2) 0.0377(6) Uani 1 1 d . . . . .
H32A H -0.002531 0.131588 0.636082 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.024544 0.256218 0.714655 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.115670 0.179398 0.746135 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.2558(2) 0.3477(2) 0.72469(18) 0.0341(6) Uani 1 1 d . . . . .
H33A H 0.314038 0.322363 0.774147 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.222327 0.402657 0.760741 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.301202 0.383041 0.691981 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.2822(2) 0.08494(18) 0.35324(16) 0.0225(4) Uani 1 1 d . . . . .
H34 H 0.261042 0.153060 0.339280 0.027 Uiso 1 1 calc R . . . .
C35 C 0.1928(2) -0.0197(2) 0.25985(17) 0.0300(5) Uani 1 1 d . . . . .
H35A H 0.208854 -0.087777 0.273250 0.045 Uiso 1 1 calc GR . . . .
H35B H 0.207301 -0.017862 0.199243 0.045 Uiso 1 1 calc GR . . . .
H35C H 0.104908 -0.020436 0.247158 0.045 Uiso 1 1 calc GR . . . .
C36 C 0.4196(2) 0.0932(2) 0.36820(19) 0.0315(5) Uani 1 1 d . . . . .
H36A H 0.476394 0.158818 0.429797 0.047 Uiso 1 1 calc GR . . . .
H36B H 0.429978 0.101695 0.307817 0.047 Uiso 1 1 calc GR . . . .
H36C H 0.440411 0.024366 0.376531 0.047 Uiso 1 1 calc GR . . . .


_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
In In2 3.092(11) 2_666 ?
In In2 2.962(11) . ?
In N1 2.289(9) . ?
In N2 2.465(10) . ?
In1 In2 2.7139(3) 2_666 ?
In1 O1 2.0021(15) . ?
In1 N1 2.1402(16) . ?
In1 N2 2.2036(16) . ?
In2 O1 2.0076(14) . ?
In2 N3 2.2064(17) 2_666 ?
In2 N4 2.1624(17) 2_666 ?
N1 C1 1.441(3) . ?
N1 C13 1.332(3) . ?
N2 C15 1.324(3) . ?
N2 C18 1.476(3) . ?
N3 C19 1.467(3) . ?
N3 C20 1.320(3) . ?
N4 C22 1.334(3) . ?
N4 C25 1.434(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.396(3) . ?
C2 C10 1.516(3) . ?
C3 C4 1.374(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.394(3) . ?
C6 C7 1.513(3) . ?
C7 C8 1.501(4) . ?
C7 C9 1.535(4) . ?
C10 C11 1.532(3) . ?
C10 C12 1.531(4) . ?
C13 C14 1.396(3) . ?
C13 C17 1.512(3) . ?
C14 C15 1.411(3) . ?
C15 C16 1.517(3) . ?
C18 C19 1.533(3) . ?
C20 C21 1.408(3) . ?
C20 C24 1.515(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.513(3) . ?
C25 C26 1.408(3) . ?
C25 C30 1.414(3) . ?
C26 C27 1.395(3) . ?
C26 C34 1.522(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.389(3) . ?
C30 C31 1.520(3) . ?
C31 C32 1.528(3) . ?
C31 C33 1.521(3) . ?
C34 C35 1.528(3) . ?
C34 C36 1.533(3) . ?

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
In2 In In2 83.86(16) . 2_666 ?
N1 In In2 112.5(5) . 2_666 ?
N1 In In2 145.6(4) . . ?
N1 In N2 81.0(3) . . ?
N2 In In2 83.5(4) . 2_666 ?
N2 In In2 132.4(3) . . ?
O1 In1 In2 112.39(4) . 2_666 ?
O1 In1 N1 106.03(6) . . ?
O1 In1 N2 107.86(6) . . ?
N1 In1 In2 135.40(5) . 2_666 ?
N1 In1 N2 90.71(6) . . ?
N2 In1 In2 98.12(4) . 2_666 ?
In1 In2 In 9.8(2) 2_666 2_666 ?
O1 In2 In 118.8(2) . 2_666 ?
O1 In2 In1 128.22(4) . 2_666 ?
O1 In2 N3 104.28(6) . 2_666 ?
O1 In2 N4 98.64(6) . 2_666 ?
N3 In2 In 87.98(14) 2_666 2_666 ?
N3 In2 In 96.99(14) 2_666 . ?
N3 In2 In1 87.98(4) 2_666 2_666 ?
N4 In2 In 121.7(2) 2_666 . ?
N4 In2 In 142.1(2) 2_666 2_666 ?
N4 In2 In1 132.34(4) 2_666 2_666 ?
N4 In2 N3 88.30(6) 2_666 2_666 ?
In1 O1 In2 116.43(7) . . ?
C1 N1 In 107.6(3) . . ?
C1 N1 In1 115.54(12) . . ?
C13 N1 In 130.0(2) . . ?
C13 N1 In1 123.13(14) . . ?
C13 N1 C1 121.23(17) . . ?
C15 N2 In 124.8(2) . . ?
C15 N2 In1 121.85(14) . . ?
C15 N2 C18 118.86(17) . . ?
C18 N2 In 114.7(2) . . ?
C18 N2 In1 119.29(12) . . ?
C19 N3 In2 117.36(12) . 2_666 ?
C20 N3 In2 120.06(13) . 2_666 ?
C20 N3 C19 121.52(17) . . ?
C22 N4 In2 119.11(14) . 2_666 ?
C22 N4 C25 121.41(17) . . ?
C25 N4 In2 118.70(12) . 2_666 ?
C2 C1 N1 119.20(19) . . ?
C2 C1 C6 121.36(19) . . ?
C6 C1 N1 119.28(19) . . ?
C1 C2 C10 122.0(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C10 119.7(2) . . ?
C4 C3 C2 121.1(2) . . ?
C3 C4 C5 119.9(2) . . ?
C4 C5 C6 121.5(2) . . ?
C1 C6 C7 122.01(19) . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C7 120.1(2) . . ?
C6 C7 C9 110.3(2) . . ?
C8 C7 C6 112.7(2) . . ?
C8 C7 C9 109.4(2) . . ?
C2 C10 C11 111.2(2) . . ?
C2 C10 C12 112.1(2) . . ?
C12 C10 C11 110.4(2) . . ?
N1 C13 C14 125.3(2) . . ?
N1 C13 C17 118.62(19) . . ?
C14 C13 C17 116.11(19) . . ?
C13 C14 C15 132.1(2) . . ?
N2 C15 C14 125.25(19) . . ?
N2 C15 C16 119.82(19) . . ?
C14 C15 C16 114.93(19) . . ?
N2 C18 C19 113.87(16) . . ?
N3 C19 C18 113.54(17) . . ?
N3 C20 C21 123.52(19) . . ?
N3 C20 C24 120.41(19) . . ?
C21 C20 C24 116.07(18) . . ?
C22 C21 C20 131.43(18) . . ?
N4 C22 C21 125.40(18) . . ?
N4 C22 C23 118.08(19) . . ?
C21 C22 C23 116.51(18) . . ?
C26 C25 N4 120.57(18) . . ?
C26 C25 C30 120.69(19) . . ?
C30 C25 N4 118.59(17) . . ?
C25 C26 C34 122.06(19) . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 C34 119.58(19) . . ?
C28 C27 C26 121.6(2) . . ?
C27 C28 C29 119.4(2) . . ?
C30 C29 C28 121.4(2) . . ?
C25 C30 C31 120.84(19) . . ?
C29 C30 C25 118.49(19) . . ?
C29 C30 C31 120.63(19) . . ?
C30 C31 C32 113.44(19) . . ?
C30 C31 C33 110.22(18) . . ?
C33 C31 C32 110.79(19) . . ?
C26 C34 C35 110.92(18) . . ?
C26 C34 C36 111.63(18) . . ?
C35 C34 C36 110.12(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 288.1 54.2 'one occupied toluene molecule'


_olex2_exptl_crystal_mounting_method 
'Crystal mounted in mineral oil using MiTenGen loops'
_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 2.719
_oxdiff_exptl_absorpt_empirical_full_min 0.668
