# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_tkc_octa_tar_tfa_0m
_database_code_depnum_ccdc_archive 'CCDC 1857151'
loop_
_audit_author_name
_audit_author_address
'Arindam Ghosh'
;NISER
India
;
_audit_update_record             
;
2018-07-20 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C36 H30 N S3)'
_chemical_formula_sum            'C72 H60 N2 S6'
_chemical_formula_weight         1145.58
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+1/2, y+1/2, -z+1/2'
'-x+, -y+, -z+'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.747(6)
_cell_length_b                   15.812(6)
_cell_length_c                   22.766(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.329(10)
_cell_angle_gamma                90
_cell_volume                     7103(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.71
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.8831.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1638
_diffrn_reflns_av_unetI/netI     0.2409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.540
_diffrn_reflns_theta_min         1.338
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4674
_reflns_number_total             13018
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.351
_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     733
_refine_ls_number_reflns         13018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C66(H66), C52(H52), C48(H48), C68(H68), C47(H47), C12(H12), C53(H53),
 C42(H42), C43(H43), C13(H13), C17(H17), C7(H7), C16(H16), C39(H39), C21(H21),
 C30(H30), C57(H57), C8(H8), C38(H38), C2(H2), C59(H59), C23(H23), C3(H3),
 C32(H32)
2.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C70(H70A,H70B,H70C), C62(H62A,H62B,H62C), C61(H61A,H61B,
 H61C), C71(H71A,H71B,H71C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C27(H27A,
 H27B,H27C), C36(H36A,H36B,H36C), C63(H63A,H63B,H63C), C26(H26A,H26B,H26C),
 C25(H25A,H25B,H25C)
;
_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
S6 S 0.70332(7) 0.56540(9) 0.52113(6) 0.0348(4) Uani 1 1 d . . . . .
S4 S 0.64061(7) 0.56813(9) 0.37738(6) 0.0367(4) Uani 1 1 d . . . . .
S5 S 0.43605(7) 0.47779(10) 0.33782(6) 0.0422(4) Uani 1 1 d . . . . .
S3 S 0.49481(8) 0.29374(10) 0.15701(6) 0.0435(4) Uani 1 1 d . . . . .
S1 S 0.28762(8) 0.36278(10) -0.03551(6) 0.0454(4) Uani 1 1 d . . . . .
S2 S 0.56818(8) 0.45336(10) 0.09945(7) 0.0496(5) Uani 1 1 d . . . . .
N2 N 0.7746(2) 0.6112(3) 0.41833(18) 0.0339(12) Uani 1 1 d . . . . .
C65 C 0.8275(3) 0.5195(4) 0.2406(2) 0.0313(14) Uani 1 1 d . . . . .
C64 C 0.7877(3) 0.5904(4) 0.2540(2) 0.0302(14) Uani 1 1 d . . . . .
C69 C 0.7828(3) 0.6573(3) 0.2149(2) 0.0297(14) Uani 1 1 d . . . . .
N1 N 0.3760(3) 0.2139(3) 0.1277(2) 0.0502(14) Uani 1 1 d . . . . .
C45 C 0.7554(3) 0.5939(3) 0.3120(2) 0.0341(14) Uani 1 1 d . . . . .
C67 C 0.8564(3) 0.5849(4) 0.1488(2) 0.0330(14) Uani 1 1 d . . . . .
C51 C 0.7777(3) 0.6081(3) 0.5499(2) 0.0299(14) Uani 1 1 d . . . . .
C49 C 0.8309(3) 0.6318(3) 0.4536(2) 0.0304(14) Uani 1 1 d . . . . .
C46 C 0.7963(3) 0.6114(3) 0.3627(2) 0.0295(13) Uani 1 1 d . . . . .
C50 C 0.8333(3) 0.6338(4) 0.5138(2) 0.0340(14) Uani 1 1 d . . . . .
C9 C 0.3771(3) 0.1642(4) 0.1771(2) 0.0395(15) Uani 1 1 d . . . . .
C54 C 0.6725(3) 0.5527(3) 0.5908(2) 0.0326(14) Uani 1 1 d . . . . .
C66 C 0.8610(3) 0.5181(3) 0.1891(2) 0.0342(14) Uani 1 1 d . . . . .
H66 H 0.8882 0.4704 0.1805 0.041 Uiso 1 1 calc R . . . .
C55 C 0.8955(3) 0.6630(4) 0.5453(2) 0.0366(15) Uani 1 1 d . . . . .
C52 C 0.7772(3) 0.6099(3) 0.6114(2) 0.0341(14) Uani 1 1 d . . . . .
H52 H 0.8144 0.6294 0.6355 0.041 Uiso 1 1 calc R . . . .
C48 C 0.8887(3) 0.6475(3) 0.4178(2) 0.0353(14) Uani 1 1 d . . . . .
H48 H 0.9329 0.6642 0.4312 0.042 Uiso 1 1 calc R . . . .
C68 C 0.8180(3) 0.6532(4) 0.1618(2) 0.0398(15) Uani 1 1 d . . . . .
H68 H 0.8147 0.6990 0.1349 0.048 Uiso 1 1 calc R . . . .
C29 C 0.4510(3) 0.0390(4) 0.2779(3) 0.0430(16) Uani 1 1 d . . . . .
C28 C 0.4254(3) 0.1193(4) 0.2766(2) 0.0381(15) Uani 1 1 d . . . . .
C18 C 0.6422(3) 0.5087(4) 0.0874(2) 0.0366(15) Uani 1 1 d . . . . .
C37 C 0.3923(3) 0.4840(4) 0.4035(2) 0.0345(15) Uani 1 1 d . . . . .
C56 C 0.9455(3) 0.6040(4) 0.5660(2) 0.0420(16) Uani 1 1 d . . . . .
C10 C 0.4268(3) 0.1704(4) 0.2219(3) 0.0429(16) Uani 1 1 d . . . . .
C47 C 0.8666(3) 0.6336(3) 0.3612(2) 0.0368(15) Uani 1 1 d . . . . .
H47 H 0.8928 0.6379 0.3272 0.044 Uiso 1 1 calc R . . . .
C41 C 0.5654(3) 0.5442(3) 0.3381(2) 0.0355(15) Uani 1 1 d . . . . .
C44 C 0.6848(3) 0.5737(3) 0.3138(2) 0.0338(14) Uani 1 1 d . . . . .
C12 C 0.5360(3) 0.2383(4) 0.2581(2) 0.0456(16) Uani 1 1 d . . . . .
H12 H 0.5389 0.2080 0.2941 0.055 Uiso 1 1 calc R . . . .
C53 C 0.7183(3) 0.5810(4) 0.6335(2) 0.0427(16) Uani 1 1 d . . . . .
H53 H 0.7098 0.5805 0.6743 0.051 Uiso 1 1 calc R . . . .
C72 C 0.8326(3) 0.4449(3) 0.2818(2) 0.0439(16) Uani 1 1 d . . . . .
H72A H 0.8571 0.4617 0.3182 0.066 Uiso 1 1 calc GR . . . .
H72B H 0.8569 0.3988 0.2632 0.066 Uiso 1 1 calc GR . . . .
H72C H 0.7869 0.4258 0.2908 0.066 Uiso 1 1 calc GR . . . .
C42 C 0.5751(3) 0.5393(4) 0.2787(2) 0.0444(17) Uani 1 1 d . . . . .
H42 H 0.5403 0.5254 0.2503 0.053 Uiso 1 1 calc R . . . .
C15 C 0.6072(3) 0.3941(4) 0.1559(2) 0.0403(15) Uani 1 1 d . . . . .
C43 C 0.6404(3) 0.5566(4) 0.2652(2) 0.0477(17) Uani 1 1 d . . . . .
H43 H 0.6548 0.5570 0.2259 0.057 Uiso 1 1 calc R . . . .
C11 C 0.4827(3) 0.2276(4) 0.2166(2) 0.0434(16) Uani 1 1 d . . . . .
C13 C 0.5847(3) 0.2968(4) 0.2424(2) 0.0444(16) Uani 1 1 d . . . . .
H13 H 0.6239 0.3099 0.2662 0.053 Uiso 1 1 calc R . . . .
C70 C 0.7412(3) 0.7337(4) 0.2280(2) 0.0536(18) Uani 1 1 d . . . . .
H70A H 0.6930 0.7198 0.2227 0.080 Uiso 1 1 calc GR . . . .
H70B H 0.7524 0.7796 0.2011 0.080 Uiso 1 1 calc GR . . . .
H70C H 0.7510 0.7518 0.2686 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.3176(3) 0.1939(4) 0.0964(2) 0.0455(17) Uani 1 1 d . . . . .
C33 C 0.4005(3) 0.1542(4) 0.3254(3) 0.0496(17) Uani 1 1 d . . . . .
C17 C 0.6923(3) 0.4824(4) 0.1243(3) 0.0478(17) Uani 1 1 d . . . . .
H17 H 0.7368 0.5052 0.1243 0.057 Uiso 1 1 calc R . . . .
C7 C 0.2839(3) 0.1246(4) 0.1262(3) 0.0532(18) Uani 1 1 d . . . . .
H7 H 0.2437 0.0964 0.1127 0.064 Uiso 1 1 calc R . . . .
C40 C 0.5056(3) 0.5314(3) 0.3681(2) 0.0381(15) Uani 1 1 d . . . . .
C14 C 0.5695(3) 0.3348(4) 0.1869(3) 0.0435(16) Uani 1 1 d . . . . .
C62 C 0.9336(3) 0.5105(4) 0.5578(2) 0.0495(17) Uani 1 1 d . . . . .
H62A H 0.8960 0.4926 0.5817 0.074 Uiso 1 1 calc GR . . . .
H62B H 0.9747 0.4795 0.5702 0.074 Uiso 1 1 calc GR . . . .
H62C H 0.9224 0.4987 0.5163 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.6739(3) 0.4197(4) 0.1619(3) 0.0463(17) Uani 1 1 d . . . . .
H16 H 0.7049 0.3955 0.1902 0.056 Uiso 1 1 calc R . . . .
C39 C 0.4937(3) 0.5509(3) 0.4275(2) 0.0412(16) Uani 1 1 d . . . . .
H39 H 0.5259 0.5789 0.4528 0.049 Uiso 1 1 calc R . . . .
C21 C 0.1582(4) 0.1542(4) -0.0618(3) 0.0498(18) Uani 1 1 d . . . . .
H21 H 0.1546 0.1203 -0.0963 0.060 Uiso 1 1 calc R . . . .
C5 C 0.2934(3) 0.2354(4) 0.0457(2) 0.0447(16) Uani 1 1 d . . . . .
C30 C 0.4515(3) -0.0065(4) 0.3298(3) 0.0498(17) Uani 1 1 d . . . . .
H30 H 0.4691 -0.0625 0.3306 0.060 Uiso 1 1 calc R . . . .
C57 C 1.0035(3) 0.6332(4) 0.5956(3) 0.0512(17) Uani 1 1 d . . . . .
H57 H 1.0364 0.5937 0.6102 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2260(3) 0.2117(4) 0.0178(3) 0.0479(17) Uani 1 1 d . . . . .
C8 C 0.3205(3) 0.1081(4) 0.1764(3) 0.0471(17) Uani 1 1 d . . . . .
H8 H 0.3104 0.0673 0.2055 0.056 Uiso 1 1 calc R . . . .
C38 C 0.4310(3) 0.5255(4) 0.4452(2) 0.0413(16) Uani 1 1 d . . . . .
H38 H 0.4159 0.5362 0.4836 0.050 Uiso 1 1 calc R . . . .
C20 C 0.2206(4) 0.1639(4) -0.0332(3) 0.0493(18) Uani 1 1 d . . . . .
C60 C 0.9074(3) 0.7487(4) 0.5536(3) 0.0466(17) Uani 1 1 d . . . . .
C22 C 0.1009(4) 0.1924(5) -0.0416(3) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.3574(3) 0.4250(4) -0.0441(2) 0.0418(16) Uani 1 1 d . . . . .
C2 C 0.4115(3) 0.3993(4) -0.0063(2) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.4547 0.4258 -0.0044 0.070 Uiso 1 1 calc R . . . .
C59 C 0.9648(4) 0.7761(4) 0.5828(3) 0.0598(19) Uani 1 1 d . . . . .
H59 H 0.9714 0.8351 0.5887 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3282(3) 0.3023(4) 0.0192(2) 0.0483(17) Uani 1 1 d . . . . .
C31 C 0.4263(3) 0.0286(5) 0.3816(3) 0.0549(19) Uani 1 1 d . . . . .
C61 C 0.8562(3) 0.8137(4) 0.5302(3) 0.064(2) Uani 1 1 d . . . . .
H61A H 0.8518 0.8093 0.4873 0.096 Uiso 1 1 calc GR . . . .
H61B H 0.8718 0.8706 0.5412 0.096 Uiso 1 1 calc GR . . . .
H61C H 0.8122 0.8030 0.5470 0.096 Uiso 1 1 calc GR . . . .
C71 C 0.8963(3) 0.5832(4) 0.0930(2) 0.0567(19) Uani 1 1 d . . . . .
H71A H 0.8986 0.5250 0.0784 0.085 Uiso 1 1 calc GR . . . .
H71B H 0.9423 0.6043 0.1017 0.085 Uiso 1 1 calc GR . . . .
H71C H 0.8738 0.6191 0.0631 0.085 Uiso 1 1 calc GR . . . .
C58 C 1.0144(3) 0.7195(5) 0.6045(3) 0.0565(19) Uani 1 1 d . . . . .
C24 C 0.1669(4) 0.2478(4) 0.0412(3) 0.060(2) Uani 1 1 d . . . . .
C23 C 0.1072(4) 0.2365(4) 0.0088(3) 0.0586(19) Uani 1 1 d . . . . .
H23 H 0.0675 0.2618 0.0231 0.070 Uiso 1 1 calc R . . . .
C3 C 0.3945(3) 0.3314(4) 0.0274(3) 0.0548(18) Uani 1 1 d . . . . .
H3 H 0.4259 0.3058 0.0547 0.066 Uiso 1 1 calc R . . . .
C32 C 0.4014(3) 0.1082(5) 0.3762(3) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.3834 0.1337 0.4100 0.071 Uiso 1 1 calc R . . . .
C35 C 0.4800(3) -0.0022(4) 0.2244(3) 0.065(2) Uani 1 1 d . . . . .
H35A H 0.4433 -0.0142 0.1954 0.097 Uiso 1 1 calc GR . . . .
H35B H 0.5027 -0.0550 0.2361 0.097 Uiso 1 1 calc GR . . . .
H35C H 0.5128 0.0362 0.2072 0.097 Uiso 1 1 calc GR . . . .
C34 C 0.3694(3) 0.2443(4) 0.3274(3) 0.070(2) Uani 1 1 d . . . . .
H34A H 0.4026 0.2857 0.3145 0.105 Uiso 1 1 calc GR . . . .
H34B H 0.3572 0.2573 0.3677 0.105 Uiso 1 1 calc GR . . . .
H34C H 0.3287 0.2467 0.3013 0.105 Uiso 1 1 calc GR . . . .
C27 C 0.0344(4) 0.1861(4) -0.0755(3) 0.082(2) Uani 1 1 d . . . . .
H27A H 0.0416 0.1619 -0.1143 0.123 Uiso 1 1 calc GR . . . .
H27B H 0.0144 0.2426 -0.0801 0.123 Uiso 1 1 calc GR . . . .
H27C H 0.0035 0.1497 -0.0542 0.123 Uiso 1 1 calc GR . . . .
C36 C 0.4300(4) -0.0190(5) 0.4383(3) 0.090(3) Uani 1 1 d . . . . .
H36A H 0.3883 -0.0517 0.4423 0.135 Uiso 1 1 calc GR . . . .
H36B H 0.4352 0.0209 0.4711 0.135 Uiso 1 1 calc GR . . . .
H36C H 0.4690 -0.0575 0.4388 0.135 Uiso 1 1 calc GR . . . .
C63 C 1.0791(3) 0.7524(5) 0.6380(3) 0.072(2) Uani 1 1 d . . . . .
H63A H 1.0975 0.7077 0.6639 0.108 Uiso 1 1 calc GR . . . .
H63B H 1.0676 0.8018 0.6616 0.108 Uiso 1 1 calc GR . . . .
H63C H 1.1129 0.7684 0.6097 0.108 Uiso 1 1 calc GR . . . .
C26 C 0.2817(3) 0.1210(4) -0.0554(3) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.2676 0.0721 -0.0794 0.094 Uiso 1 1 calc GR . . . .
H26B H 0.3108 0.1019 -0.0221 0.094 Uiso 1 1 calc GR . . . .
H26C H 0.3069 0.1606 -0.0794 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.1709(4) 0.3009(5) 0.0980(3) 0.115(3) Uani 1 1 d . . . . .
H25A H 0.1857 0.2650 0.1312 0.173 Uiso 1 1 calc GR . . . .
H25B H 0.1261 0.3244 0.1053 0.173 Uiso 1 1 calc GR . . . .
H25C H 0.2033 0.3472 0.0937 0.173 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
S6 C51 1.722(5) . ?
S6 C54 1.733(5) . ?
S4 C41 1.744(5) . ?
S4 C44 1.722(5) . ?
S5 C37 1.760(5) . ?
S5 C40 1.734(6) . ?
S3 C11 1.736(6) . ?
S3 C14 1.726(6) . ?
S1 C1 1.711(6) . ?
S1 C4 1.739(6) . ?
S2 C18 1.735(5) . ?
S2 C15 1.745(6) . ?
N2 C49 1.384(6) . ?
N2 C46 1.353(6) . ?
C65 C64 1.410(7) . ?
C65 C66 1.370(6) . ?
C65 C72 1.508(7) . ?
C64 C69 1.385(7) . ?
C64 C45 1.489(6) . ?
C69 C68 1.420(7) . ?
C69 C70 1.498(7) . ?
N1 C9 1.370(6) . ?
N1 C6 1.368(7) . ?
C45 C46 1.409(7) . ?
C45 C44 1.434(7) . ?
C67 C66 1.399(7) . ?
C67 C68 1.358(7) . ?
C67 C71 1.522(6) . ?
C51 C50 1.456(7) . ?
C51 C52 1.401(6) . ?
C49 C50 1.369(6) . ?
C49 C48 1.451(6) . ?
C46 C47 1.435(7) . ?
C50 C55 1.471(7) . ?
C9 C10 1.391(8) . ?
C9 C8 1.427(7) . ?
C54 C37 1.415(7) 3_666 ?
C54 C53 1.377(7) . ?
C66 H66 0.9500 . ?
C55 C56 1.424(8) . ?
C55 C60 1.387(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.361(7) . ?
C68 H68 0.9500 . ?
C29 C28 1.367(7) . ?
C29 C30 1.383(7) . ?
C29 C35 1.513(7) . ?
C28 C10 1.486(7) . ?
C28 C33 1.349(7) . ?
C18 C17 1.338(7) . ?
C18 C1 1.439(7) 3_665 ?
C37 C54 1.415(7) 3_666 ?
C37 C38 1.363(7) . ?
C56 C62 1.507(7) . ?
C56 C57 1.386(8) . ?
C10 C11 1.437(8) . ?
C47 H47 0.9500 . ?
C41 C42 1.376(6) . ?
C41 C40 1.403(7) . ?
C44 C43 1.410(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(8) . ?
C12 C13 1.391(7) . ?
C53 H53 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.364(7) . ?
C15 C14 1.405(7) . ?
C15 C16 1.379(7) . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.419(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C6 C7 1.462(7) . ?
C6 C5 1.397(8) . ?
C33 C32 1.367(8) . ?
C33 C34 1.553(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.369(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(8) . ?
C40 C39 1.416(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.376(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(8) . ?
C21 C22 1.379(9) . ?
C5 C19 1.498(8) . ?
C5 C4 1.410(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.412(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.396(8) . ?
C19 C20 1.385(8) . ?
C19 C24 1.424(8) . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C20 C26 1.491(8) . ?
C60 C59 1.363(8) . ?
C60 C61 1.522(8) . ?
C22 C23 1.344(8) . ?
C22 C27 1.499(9) . ?
C1 C18 1.439(7) 3_665 ?
C1 C2 1.404(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.401(9) . ?
C4 C3 1.394(8) . ?
C31 C32 1.354(8) . ?
C31 C36 1.494(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C58 C63 1.550(8) . ?
C24 C23 1.376(9) . ?
C24 C25 1.541(8) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C51 S6 C54 91.4(3) . . ?
C44 S4 C41 91.7(3) . . ?
C40 S5 C37 92.4(3) . . ?
C14 S3 C11 93.5(3) . . ?
C1 S1 C4 92.8(3) . . ?
C18 S2 C15 92.1(3) . . ?
C46 N2 C49 105.4(4) . . ?
C64 C65 C72 120.6(4) . . ?
C66 C65 C64 119.5(5) . . ?
C66 C65 C72 119.9(5) . . ?
C65 C64 C45 119.0(5) . . ?
C69 C64 C65 119.5(5) . . ?
C69 C64 C45 121.4(5) . . ?
C64 C69 C68 119.3(5) . . ?
C64 C69 C70 120.9(5) . . ?
C68 C69 C70 119.9(5) . . ?
C6 N1 C9 106.2(5) . . ?
C46 C45 C64 118.8(5) . . ?
C46 C45 C44 123.0(5) . . ?
C44 C45 C64 118.0(5) . . ?
C66 C67 C71 120.7(5) . . ?
C68 C67 C66 118.7(5) . . ?
C68 C67 C71 120.6(5) . . ?
C50 C51 S6 123.0(4) . . ?
C52 C51 S6 110.3(4) . . ?
C52 C51 C50 126.6(5) . . ?
N2 C49 C48 110.3(4) . . ?
C50 C49 N2 125.5(5) . . ?
C50 C49 C48 124.2(5) . . ?
N2 C46 C45 125.1(5) . . ?
N2 C46 C47 111.5(5) . . ?
C45 C46 C47 123.5(5) . . ?
C51 C50 C55 116.4(4) . . ?
C49 C50 C51 124.2(5) . . ?
C49 C50 C55 119.3(5) . . ?
N1 C9 C10 123.3(5) . . ?
N1 C9 C8 111.2(5) . . ?
C10 C9 C8 125.5(5) . . ?
C37 C54 S6 119.0(4) 3_666 . ?
C53 C54 S6 111.3(4) . . ?
C53 C54 C37 129.8(5) . 3_666 ?
C65 C66 C67 121.8(5) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C56 C55 C50 120.7(6) . . ?
C60 C55 C50 120.4(5) . . ?
C60 C55 C56 118.9(6) . . ?
C51 C52 H52 123.1 . . ?
C53 C52 C51 113.7(5) . . ?
C53 C52 H52 123.1 . . ?
C49 C48 H48 127.0 . . ?
C47 C48 C49 106.0(5) . . ?
C47 C48 H48 127.0 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.2(5) . . ?
C67 C68 H68 119.4 . . ?
C28 C29 C30 119.4(5) . . ?
C28 C29 C35 122.3(5) . . ?
C30 C29 C35 118.3(6) . . ?
C29 C28 C10 120.2(5) . . ?
C33 C28 C29 120.6(6) . . ?
C33 C28 C10 119.2(6) . . ?
C17 C18 S2 110.5(5) . . ?
C17 C18 C1 129.2(5) . 3_665 ?
C1 C18 S2 120.3(4) 3_665 . ?
C54 C37 S5 122.1(4) 3_666 . ?
C38 C37 S5 109.7(4) . . ?
C38 C37 C54 128.1(5) . 3_666 ?
C55 C56 C62 120.0(6) . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 C62 120.5(6) . . ?
C9 C10 C28 122.8(5) . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 C28 117.0(5) . . ?
C46 C47 H47 126.6 . . ?
C48 C47 C46 106.9(5) . . ?
C48 C47 H47 126.6 . . ?
C42 C41 S4 111.5(4) . . ?
C42 C41 C40 128.7(5) . . ?
C40 C41 S4 119.8(4) . . ?
C45 C44 S4 124.2(4) . . ?
C43 C44 S4 109.3(4) . . ?
C43 C44 C45 126.5(5) . . ?
C11 C12 H12 122.7 . . ?
C13 C12 H12 122.7 . . ?
C13 C12 C11 114.5(5) . . ?
C54 C53 H53 123.4 . . ?
C52 C53 C54 113.3(5) . . ?
C52 C53 H53 123.4 . . ?
C65 C72 H72A 109.5 . . ?
C65 C72 H72B 109.5 . . ?
C65 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C41 C42 H42 123.8 . . ?
C43 C42 C41 112.4(5) . . ?
C43 C42 H42 123.8 . . ?
C14 C15 S2 120.0(5) . . ?
C16 C15 S2 107.9(4) . . ?
C16 C15 C14 132.0(6) . . ?
C44 C43 H43 122.4 . . ?
C42 C43 C44 115.1(5) . . ?
C42 C43 H43 122.4 . . ?
C10 C11 S3 125.2(5) . . ?
C12 C11 S3 109.4(4) . . ?
C12 C11 C10 125.4(5) . . ?
C12 C13 H13 123.6 . . ?
C12 C13 C14 112.8(5) . . ?
C14 C13 H13 123.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N1 C6 C7 108.8(5) . . ?
N1 C6 C5 125.1(5) . . ?
C5 C6 C7 126.0(6) . . ?
C28 C33 C32 119.1(6) . . ?
C28 C33 C34 123.9(6) . . ?
C32 C33 C34 117.0(6) . . ?
C18 C17 H17 122.9 . . ?
C18 C17 C16 114.1(6) . . ?
C16 C17 H17 122.9 . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.4(6) . . ?
C8 C7 H7 126.3 . . ?
C41 C40 S5 123.0(4) . . ?
C41 C40 C39 127.6(5) . . ?
C39 C40 S5 109.1(4) . . ?
C15 C14 S3 121.0(5) . . ?
C15 C14 C13 129.2(5) . . ?
C13 C14 S3 109.7(4) . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C15 C16 H16 122.4 . . ?
C17 C16 C15 115.3(6) . . ?
C17 C16 H16 122.4 . . ?
C40 C39 H39 123.1 . . ?
C38 C39 C40 113.8(5) . . ?
C38 C39 H39 123.1 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.6(6) . . ?
C6 C5 C19 120.1(5) . . ?
C6 C5 C4 123.4(6) . . ?
C4 C5 C19 116.5(5) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(6) . . ?
C31 C30 H30 119.4 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(6) . . ?
C58 C57 H57 119.5 . . ?
C20 C19 C5 121.9(6) . . ?
C20 C19 C24 119.7(6) . . ?
C24 C19 C5 117.9(6) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 C9 106.2(5) . . ?
C7 C8 H8 126.9 . . ?
C37 C38 C39 115.0(5) . . ?
C37 C38 H38 122.5 . . ?
C39 C38 H38 122.5 . . ?
C21 C20 C19 119.6(7) . . ?
C21 C20 C26 120.6(6) . . ?
C19 C20 C26 119.8(6) . . ?
C55 C60 C61 120.3(6) . . ?
C59 C60 C55 120.8(6) . . ?
C59 C60 C61 118.9(6) . . ?
C21 C22 C27 120.9(7) . . ?
C23 C22 C21 117.6(7) . . ?
C23 C22 C27 121.5(8) . . ?
C18 C1 S1 121.6(4) 3_665 . ?
C2 C1 S1 111.1(4) . . ?
C2 C1 C18 127.2(5) . 3_665 ?
C1 C2 H2 124.1 . . ?
C3 C2 C1 111.9(6) . . ?
C3 C2 H2 124.1 . . ?
C60 C59 H59 119.2 . . ?
C60 C59 C58 121.6(7) . . ?
C58 C59 H59 119.2 . . ?
C5 C4 S1 120.0(5) . . ?
C3 C4 S1 108.6(5) . . ?
C3 C4 C5 131.4(6) . . ?
C30 C31 C36 121.1(7) . . ?
C32 C31 C30 115.4(6) . . ?
C32 C31 C36 123.4(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C57 C58 C59 118.2(6) . . ?
C57 C58 C63 121.2(6) . . ?
C59 C58 C63 120.6(7) . . ?
C19 C24 C25 121.2(6) . . ?
C23 C24 C19 116.4(6) . . ?
C23 C24 C25 122.3(7) . . ?
C22 C23 C24 125.0(7) . . ?
C22 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C2 C3 C4 115.6(6) . . ?
C2 C3 H3 122.2 . . ?
C4 C3 H3 122.2 . . ?
C33 C32 H32 117.9 . . ?
C31 C32 C33 124.2(6) . . ?
C31 C32 H32 117.9 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
S6 C51 C50 C49 4.2(8) . . . . ?
S6 C51 C50 C55 -175.4(4) . . . . ?
S6 C51 C52 C53 -2.3(6) . . . . ?
S6 C54 C53 C52 -1.7(6) . . . . ?
S4 C41 C42 C43 -1.7(7) . . . . ?
S4 C41 C40 S5 -160.1(3) . . . . ?
S4 C41 C40 C39 13.2(8) . . . . ?
S4 C44 C43 C42 -0.6(7) . . . . ?
S5 C37 C38 C39 -1.1(7) . . . . ?
S5 C40 C39 C38 -1.8(6) . . . . ?
S1 C1 C2 C3 0.0(7) . . . . ?
S1 C4 C3 C2 1.8(7) . . . . ?
S2 C18 C17 C16 -0.1(7) . . . . ?
S2 C15 C14 S3 21.3(7) . . . . ?
S2 C15 C14 C13 -161.9(5) . . . . ?
S2 C15 C16 C17 0.2(7) . . . . ?
N2 C49 C50 C51 5.0(9) . . . . ?
N2 C49 C50 C55 -175.5(5) . . . . ?
N2 C49 C48 C47 -1.8(6) . . . . ?
N2 C46 C47 C48 0.0(6) . . . . ?
C65 C64 C69 C68 0.1(8) . . . . ?
C65 C64 C69 C70 -179.8(5) . . . . ?
C65 C64 C45 C46 74.5(6) . . . . ?
C65 C64 C45 C44 -101.5(6) . . . . ?
C64 C65 C66 C67 -0.7(8) . . . . ?
C64 C69 C68 C67 -0.1(8) . . . . ?
C64 C45 C46 N2 -175.6(5) . . . . ?
C64 C45 C46 C47 5.8(8) . . . . ?
C64 C45 C44 S4 175.8(4) . . . . ?
C64 C45 C44 C43 -5.1(8) . . . . ?
C69 C64 C45 C46 -101.5(6) . . . . ?
C69 C64 C45 C44 82.5(6) . . . . ?
N1 C9 C10 C28 176.7(5) . . . . ?
N1 C9 C10 C11 -3.4(9) . . . . ?
N1 C9 C8 C7 -0.8(7) . . . . ?
N1 C6 C7 C8 3.7(7) . . . . ?
N1 C6 C5 C19 -175.5(6) . . . . ?
N1 C6 C5 C4 2.3(10) . . . . ?
C45 C64 C69 C68 176.0(5) . . . . ?
C45 C64 C69 C70 -3.8(8) . . . . ?
C45 C46 C47 C48 178.8(5) . . . . ?
C45 C44 C43 C42 -179.8(5) . . . . ?
C51 S6 C54 C37 -179.1(4) . . . 3_666 ?
C51 S6 C54 C53 0.3(4) . . . . ?
C51 C50 C55 C56 84.9(6) . . . . ?
C51 C50 C55 C60 -97.3(6) . . . . ?
C51 C52 C53 C54 2.6(7) . . . . ?
C49 N2 C46 C45 -179.9(5) . . . . ?
C49 N2 C46 C47 -1.0(6) . . . . ?
C49 C50 C55 C56 -94.6(6) . . . . ?
C49 C50 C55 C60 83.2(7) . . . . ?
C49 C48 C47 C46 1.1(6) . . . . ?
C46 N2 C49 C50 -175.8(5) . . . . ?
C46 N2 C49 C48 1.7(6) . . . . ?
C46 C45 C44 S4 0.0(8) . . . . ?
C46 C45 C44 C43 179.1(6) . . . . ?
C50 C51 C52 C53 -179.2(5) . . . . ?
C50 C49 C48 C47 175.8(5) . . . . ?
C50 C55 C56 C62 -2.5(8) . . . . ?
C50 C55 C56 C57 -179.9(5) . . . . ?
C50 C55 C60 C59 179.9(5) . . . . ?
C50 C55 C60 C61 0.0(8) . . . . ?
C9 N1 C6 C7 -4.0(6) . . . . ?
C9 N1 C6 C5 173.7(6) . . . . ?
C9 C10 C11 S3 0.4(9) . . . . ?
C9 C10 C11 C12 -178.9(6) . . . . ?
C54 S6 C51 C50 178.2(4) . . . . ?
C54 S6 C51 C52 1.1(4) . . . . ?
C54 C37 C38 C39 177.0(5) 3_666 . . . ?
C66 C65 C64 C69 0.3(8) . . . . ?
C66 C65 C64 C45 -175.8(5) . . . . ?
C66 C67 C68 C69 -0.3(8) . . . . ?
C55 C56 C57 C58 -1.4(9) . . . . ?
C55 C60 C59 C58 1.3(9) . . . . ?
C52 C51 C50 C49 -179.2(5) . . . . ?
C52 C51 C50 C55 1.3(8) . . . . ?
C48 C49 C50 C51 -172.2(5) . . . . ?
C48 C49 C50 C55 7.3(8) . . . . ?
C68 C67 C66 C65 0.7(8) . . . . ?
C29 C28 C10 C9 84.3(8) . . . . ?
C29 C28 C10 C11 -95.6(7) . . . . ?
C29 C28 C33 C32 0.3(9) . . . . ?
C29 C28 C33 C34 -178.8(6) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
C29 C30 C31 C36 -176.9(6) . . . . ?
C28 C29 C30 C31 -0.3(9) . . . . ?
C28 C10 C11 S3 -179.7(4) . . . . ?
C28 C10 C11 C12 1.0(9) . . . . ?
C28 C33 C32 C31 0.3(10) . . . . ?
C18 S2 C15 C14 178.0(5) . . . . ?
C18 S2 C15 C16 -0.2(4) . . . . ?
C18 C17 C16 C15 -0.1(8) . . . . ?
C18 C1 C2 C3 -177.0(6) 3_665 . . . ?
C37 S5 C40 C41 175.4(5) . . . . ?
C37 S5 C40 C39 1.0(4) . . . . ?
C37 C54 C53 C52 177.6(5) 3_666 . . . ?
C56 C55 C60 C59 -2.2(8) . . . . ?
C56 C55 C60 C61 177.8(5) . . . . ?
C56 C57 C58 C59 0.4(9) . . . . ?
C56 C57 C58 C63 179.5(5) . . . . ?
C10 C9 C8 C7 178.0(6) . . . . ?
C10 C28 C33 C32 -177.8(6) . . . . ?
C10 C28 C33 C34 3.1(9) . . . . ?
C41 S4 C44 C45 178.9(5) . . . . ?
C41 S4 C44 C43 -0.3(4) . . . . ?
C41 C42 C43 C44 1.5(8) . . . . ?
C41 C40 C39 C38 -175.9(6) . . . . ?
C44 S4 C41 C42 1.2(4) . . . . ?
C44 S4 C41 C40 -179.8(5) . . . . ?
C44 C45 C46 N2 0.2(8) . . . . ?
C44 C45 C46 C47 -178.4(5) . . . . ?
C12 C13 C14 S3 -0.6(7) . . . . ?
C12 C13 C14 C15 -177.7(6) . . . . ?
C72 C65 C64 C69 -178.7(5) . . . . ?
C72 C65 C64 C45 5.2(8) . . . . ?
C72 C65 C66 C67 178.3(5) . . . . ?
C42 C41 C40 S5 18.7(8) . . . . ?
C42 C41 C40 C39 -168.0(6) . . . . ?
C15 S2 C18 C17 0.2(5) . . . . ?
C15 S2 C18 C1 -177.4(5) . . . 3_665 ?
C11 S3 C14 C15 177.8(5) . . . . ?
C11 S3 C14 C13 0.4(5) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C13 C12 C11 S3 -0.3(7) . . . . ?
C13 C12 C11 C10 179.1(6) . . . . ?
C70 C69 C68 C67 179.8(5) . . . . ?
C6 N1 C9 C10 -175.7(6) . . . . ?
C6 N1 C9 C8 3.1(7) . . . . ?
C6 C7 C8 C9 -1.7(7) . . . . ?
C6 C5 C19 C20 -104.5(7) . . . . ?
C6 C5 C19 C24 82.8(8) . . . . ?
C6 C5 C4 S1 -168.3(5) . . . . ?
C6 C5 C4 C3 13.5(11) . . . . ?
C33 C28 C10 C9 -97.6(7) . . . . ?
C33 C28 C10 C11 82.5(7) . . . . ?
C7 C6 C5 C19 1.8(10) . . . . ?
C7 C6 C5 C4 179.6(6) . . . . ?
C40 S5 C37 C54 -178.2(5) . . . 3_666 ?
C40 S5 C37 C38 0.0(5) . . . . ?
C40 C41 C42 C43 179.4(6) . . . . ?
C40 C39 C38 C37 1.9(8) . . . . ?
C14 S3 C11 C10 -179.5(5) . . . . ?
C14 S3 C11 C12 -0.1(5) . . . . ?
C14 C15 C16 C17 -177.6(6) . . . . ?
C62 C56 C57 C58 -178.7(5) . . . . ?
C16 C15 C14 S3 -161.0(5) . . . . ?
C16 C15 C14 C13 15.8(11) . . . . ?
C21 C22 C23 C24 1.3(10) . . . . ?
C5 C6 C7 C8 -174.0(6) . . . . ?
C5 C19 C20 C21 -170.5(5) . . . . ?
C5 C19 C20 C26 11.7(9) . . . . ?
C5 C19 C24 C23 169.2(6) . . . . ?
C5 C19 C24 C25 -7.4(9) . . . . ?
C5 C4 C3 C2 -179.8(6) . . . . ?
C30 C29 C28 C10 177.7(5) . . . . ?
C30 C29 C28 C33 -0.3(9) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C19 C5 C4 S1 9.6(8) . . . . ?
C19 C5 C4 C3 -168.6(6) . . . . ?
C19 C24 C23 C22 2.0(10) . . . . ?
C8 C9 C10 C28 -1.9(10) . . . . ?
C8 C9 C10 C11 178.0(6) . . . . ?
C20 C21 C22 C23 -3.1(9) . . . . ?
C20 C21 C22 C27 175.8(5) . . . . ?
C20 C19 C24 C23 -3.7(9) . . . . ?
C20 C19 C24 C25 179.7(6) . . . . ?
C60 C55 C56 C62 179.6(5) . . . . ?
C60 C55 C56 C57 2.3(8) . . . . ?
C60 C59 C58 C57 -0.4(9) . . . . ?
C60 C59 C58 C63 -179.5(5) . . . . ?
C22 C21 C20 C19 1.4(9) . . . . ?
C22 C21 C20 C26 179.2(5) . . . . ?
C1 S1 C4 C5 179.9(5) . . . . ?
C1 S1 C4 C3 -1.5(5) . . . . ?
C1 C18 C17 C16 177.2(6) 3_665 . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C4 S1 C1 C18 178.1(5) . . . 3_665 ?
C4 S1 C1 C2 0.9(5) . . . . ?
C4 C5 C19 C20 77.6(8) . . . . ?
C4 C5 C19 C24 -95.2(7) . . . . ?
C61 C60 C59 C58 -178.8(6) . . . . ?
C71 C67 C66 C65 177.6(5) . . . . ?
C71 C67 C68 C69 -177.2(5) . . . . ?
C24 C19 C20 C21 2.1(9) . . . . ?
C24 C19 C20 C26 -175.7(5) . . . . ?
C35 C29 C28 C10 -1.4(9) . . . . ?
C35 C29 C28 C33 -179.4(6) . . . . ?
C35 C29 C30 C31 178.9(6) . . . . ?
C34 C33 C32 C31 179.5(6) . . . . ?
C27 C22 C23 C24 -177.6(6) . . . . ?
C36 C31 C32 C33 176.8(6) . . . . ?
C25 C24 C23 C22 178.6(7) . . . . ?

_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 -0.738 -0.026 -0.738 1827.8 576.0 ?

_shelx_SHELXL_version_number     2015/1
_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_tkc_octa_ter_sse
_database_code_depnum_ccdc_archive 'CCDC 1887399'
loop_
_audit_author_name
_audit_author_address
'Arindam Ghosh'
;NISER
India
;
_audit_update_record             
;
2018-12-26 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H30 N S2 Se)'
_chemical_formula_sum            'C72 H60 N2 S4 Se2'
_chemical_formula_weight         1239.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C340 H336 N32 S20 Se4 '
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'
Se Se -0.7943 1.1372 '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                   22.7958(4)
_cell_length_b                   11.8670(2)
_cell_length_c                   29.0481(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.8900(10)
_cell_angle_gamma                90
_cell_volume                     7839.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1620
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.504
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  16.00   0.50    2.50    --    0.00 103.00 -78.00  106
  2  ω     34.00 111.00   0.50   10.00    --  102.08-103.00 178.00  154
  3  ω    101.00 170.00   0.50   10.00    --  102.08 103.00 -78.00  138
  4  ω    -65.00   1.00   0.50    2.50    --    0.00 -37.00 150.00  132
  5  ω    -67.00   1.00   0.50    2.50    --    0.00 -19.00  30.00  136
  6  ω     -1.00  67.00   0.50    2.50    --    0.00  19.00-120.00  136
  7  ω     34.00 104.00   0.50   10.00    --  102.08 -15.00 150.00  140
  8  ω    100.00 165.00   0.50   10.00    --  102.08  45.00  30.00  130
  9  ω     40.00 114.00   0.50   10.00    --  102.08 -61.00 150.00  148
 10  ω     39.00 118.00   0.50   10.00    --  102.08-125.00  90.00  158
 11  ω     40.00 124.00   0.50   10.00    --  102.08 -77.00 -90.00  168
 12  ω     34.00 109.00   0.50   10.00    --  102.08 -94.00   0.00  150
 13  ω     39.00 105.00   0.50   10.00    --  102.08 -45.00-180.00  132
 14  ω     34.00 109.00   0.50   10.00    --  102.08 -94.00 -90.00  150
 15  ω     39.00 105.00   0.50   10.00    --  102.08 -45.00   0.00  132
 16  ω    100.00 165.00   0.50   10.00    --  102.08  45.00 -90.00  130
 17  ω    140.00 165.00   0.50   10.00    --  102.08  45.00 -30.00   50
 18  ω    101.00 159.00   0.50   10.00    --  102.08  15.00-150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322199000
_diffrn_orient_matrix_UB_12      0.0854288000
_diffrn_orient_matrix_UB_13      -0.0326664000
_diffrn_orient_matrix_UB_21      0.0381162000
_diffrn_orient_matrix_UB_22      -0.0367884000
_diffrn_orient_matrix_UB_23      -0.0391773000
_diffrn_orient_matrix_UB_31      -0.0457965000
_diffrn_orient_matrix_UB_32      -0.0905629000
_diffrn_orient_matrix_UB_33      -0.0149581000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11836
_reflns_number_total             14125
_reflns_odcompleteness_completeness 99.93
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         14125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.1062
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1936P)²+54.6629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3029
_refine_ls_wR_factor_ref         0.3169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C02B) = Uanis(C02C)
Uanis(C02B) = Uanis(C00Z) = Uanis(C018) = Uanis(C02C)
3.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00L(H00L), C00X(H00X), C00Z(H00Z), C017(H017),
 C018(H018), C01F(H01F), C01L(H01L), C01X(H01X), C01Y(H01Y), C024(H024),
 C010(H010), C012(H012), C019(H019), C01A(H01K), C01H(H01M), C01J(H01N),
 C01K(H01O), C01N(H01S), C01U(H01W), C01V(H01Z), C02B(H02P), C02C(H02Q)
3.b Idealised Me refined as rotating group:
 C01G(H01A,H01B,H01C), C01P(H01D,H01E,H01G), C01Q(H01H,H01I,H01J), C026(H02A,
 H02B,H02C), C027(H02D,H02E,H02F), C02G(H02G,H02H,H02I), C01M(H01P,H01Q,H01R),
 C01R(H01T,H01U,H01V), C01W(H01,H,HA), C01Z(H0AA,HB,HC), C020(H02J,H02K,H02L),
 C025(H02M,H02N,H02O)
;
_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
Se2 Se 0.35576(4) 0.41200(7) 0.06424(3) 0.0404(2) Uani 1 1 d . . . . .
S4 S 0.53690(5) 0.41764(11) 0.13643(4) 0.0125(3) Uani 1 1 d . . . . .
S3 S 0.34283(5) 0.46811(11) -0.08789(4) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.65415(19) 0.4602(4) 0.18069(15) 0.0147(9) Uani 1 1 d . . . . .
C64 C 0.5647(2) 0.3451(5) 0.27555(17) 0.0120(10) Uani 1 1 d . . . . .
C49 C 0.5788(2) 0.3884(5) 0.22878(17) 0.0130(10) Uani 1 1 d . . . . .
C50 C 0.6368(2) 0.4219(4) 0.22182(17) 0.0126(10) Uani 1 1 d . . . . .
C65 C 0.5577(2) 0.2288(5) 0.28090(18) 0.0141(10) Uani 1 1 d . . . . .
C48 C 0.5307(2) 0.3889(4) 0.19488(16) 0.0109(10) Uani 1 1 d . . . . .
C67 C 0.5284(2) 0.2607(5) 0.35894(18) 0.0144(10) Uani 1 1 d . . . . .
C44 C 0.4371(2) 0.4023(4) 0.07741(17) 0.0120(10) Uani 1 1 d . . . . .
C47 C 0.4723(2) 0.3640(5) 0.20284(18) 0.0138(10) Uani 1 1 d . . . . .
H00H H 0.460205 0.346472 0.231928 0.017 Uiso 1 1 calc R . . . .
C46 C 0.4340(2) 0.3677(4) 0.16385(18) 0.0144(10) Uani 1 1 d . . . . .
H00I H 0.393850 0.354597 0.164151 0.017 Uiso 1 1 calc R . . . .
C40 C 0.3254(2) 0.4325(4) -0.03247(17) 0.0126(10) Uani 1 1 d . . . . .
C69 C 0.5557(2) 0.4195(4) 0.31211(18) 0.0143(10) Uani 1 1 d . . . . .
C66 C 0.5387(2) 0.1885(5) 0.32260(17) 0.0133(10) Uani 1 1 d . . . . .
H00L H 0.532904 0.111498 0.326148 0.016 Uiso 1 1 calc R . . . .
C45 C 0.4622(2) 0.3931(4) 0.12406(17) 0.0110(10) Uani 1 1 d . . . . .
C41 C 0.3709(3) 0.4187(4) 0.00244(17) 0.0157(11) Uani 1 1 d . . . . .
C53 C 0.7134(2) 0.4826(5) 0.18887(18) 0.0137(10) Uani 1 1 d . . . . .
C68 C 0.5381(2) 0.3750(5) 0.35320(18) 0.0147(10) Uani 1 1 d . . . . .
H00X H 0.532661 0.423555 0.377683 0.018 Uiso 1 1 calc R . . . .
C43 C 0.4672(3) 0.4037(5) 0.0373(2) 0.0257(7) Uani 1 1 d . . . . .
H00Z H 0.507996 0.399533 0.037675 0.031 Uiso 1 1 calc R . . . .
C54 C 0.7499(2) 0.5199(5) 0.15536(19) 0.0161(11) Uani 1 1 d . . . . .
C51 C 0.6850(2) 0.4206(5) 0.25701(19) 0.0193(12) Uani 1 1 d . . . . .
H017 H 0.683376 0.396638 0.287381 0.023 Uiso 1 1 calc R . . . .
C42 C 0.4315(3) 0.4120(5) -0.0033(2) 0.0257(7) Uani 1 1 d . . . . .
H018 H 0.446663 0.413083 -0.032190 0.031 Uiso 1 1 calc R . . . .
C37 C 0.2691(2) 0.4620(5) -0.10844(19) 0.0180(11) Uani 1 1 d . . . . .
C55 C 0.8138(2) 0.5390(5) 0.16908(19) 0.0188(11) Uani 1 1 d . . . . .
C52 C 0.7326(2) 0.4604(5) 0.23746(19) 0.0191(11) Uani 1 1 d . . . . .
H01F H 0.769886 0.471709 0.251692 0.023 Uiso 1 1 calc R . . . .
C71 C 0.5724(2) 0.1476(5) 0.24306(19) 0.0191(11) Uani 1 1 d . . . . .
H01A H 0.613294 0.154672 0.237431 0.029 Uiso 1 1 calc GR . . . .
H01B H 0.548843 0.164870 0.215325 0.029 Uiso 1 1 calc GR . . . .
H01C H 0.564534 0.071878 0.252470 0.029 Uiso 1 1 calc GR . . . .
C56 C 0.8345(3) 0.6491(6) 0.1777(2) 0.0258(13) Uani 1 1 d . . . . .
C39 C 0.2642(3) 0.4218(5) -0.0306(2) 0.0209(12) Uani 1 1 d . . . . .
H01L H 0.246118 0.406692 -0.003477 0.025 Uiso 1 1 calc R . . . .
C72 C 0.5069(3) 0.2148(5) 0.40317(19) 0.0205(12) Uani 1 1 d . . . . .
H01D H 0.531929 0.154197 0.414171 0.031 Uiso 1 1 calc GR . . . .
H01E H 0.467380 0.187566 0.397598 0.031 Uiso 1 1 calc GR . . . .
H01G H 0.507600 0.273602 0.425922 0.031 Uiso 1 1 calc GR . . . .
C70 C 0.5667(3) 0.5437(5) 0.3081(2) 0.0230(12) Uani 1 1 d . . . . .
H01H H 0.559632 0.566568 0.276506 0.035 Uiso 1 1 calc GR . . . .
H01I H 0.606808 0.559914 0.318272 0.035 Uiso 1 1 calc GR . . . .
H01J H 0.540852 0.584094 0.326937 0.035 Uiso 1 1 calc GR . . . .
C60 C 0.8526(3) 0.4473(6) 0.1738(2) 0.0273(13) Uani 1 1 d . . . . .
C59 C 0.9123(3) 0.4690(7) 0.1877(3) 0.0360(16) Uani 1 1 d . . . . .
H01X H 0.938267 0.408656 0.191012 0.043 Uiso 1 1 calc R . . . .
C38 C 0.2338(3) 0.4357(6) -0.0722(2) 0.0247(13) Uani 1 1 d . . . . .
H01Y H 0.193149 0.428358 -0.076231 0.030 Uiso 1 1 calc R . . . .
C58 C 0.9328(3) 0.5741(7) 0.1964(3) 0.0380(17) Uani 1 1 d . . . . .
C57 C 0.8944(3) 0.6636(7) 0.1917(3) 0.0360(16) Uani 1 1 d . . . . .
H024 H 0.908478 0.735979 0.197923 0.043 Uiso 1 1 calc R . . . .
C62 C 0.7945(3) 0.7479(6) 0.1741(3) 0.0370(16) Uani 1 1 d . . . . .
H02A H 0.762187 0.735903 0.193055 0.055 Uiso 1 1 calc GR . . . .
H02B H 0.779753 0.757291 0.142540 0.055 Uiso 1 1 calc GR . . . .
H02C H 0.815599 0.814357 0.184216 0.055 Uiso 1 1 calc GR . . . .
C61 C 0.8313(3) 0.3307(6) 0.1645(3) 0.0337(15) Uani 1 1 d . . . . .
H02D H 0.812943 0.326524 0.133845 0.051 Uiso 1 1 calc GR . . . .
H02E H 0.803364 0.310785 0.186391 0.051 Uiso 1 1 calc GR . . . .
H02F H 0.863982 0.279506 0.167331 0.051 Uiso 1 1 calc GR . . . .
C63 C 0.9977(3) 0.5953(10) 0.2104(5) 0.074(3) Uani 1 1 d . . . . .
H02G H 1.020222 0.588718 0.183759 0.111 Uiso 1 1 calc GR . . . .
H02H H 1.011279 0.540722 0.233073 0.111 Uiso 1 1 calc GR . . . .
H02I H 1.002346 0.669634 0.223105 0.111 Uiso 1 1 calc GR . . . .
Se1 Se -0.03390(4) 0.27349(9) 0.09580(3) 0.0533(3) Uani 1 1 d . . . . .
S2 S 0.16505(5) 0.63665(12) 0.01989(4) 0.0172(3) Uani 1 1 d . . . . .
S1 S 0.12715(6) 0.48149(12) 0.11507(5) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.23273(19) 0.5973(4) 0.10735(16) 0.0164(9) Uani 1 1 d . . . . .
C14 C 0.2651(2) 0.7482(5) 0.05743(18) 0.0157(11) Uani 1 1 d . . . . .
C28 C 0.2649(2) 0.4129(4) 0.21175(17) 0.0127(10) Uani 1 1 d . . . . .
C33 C 0.2883(2) 0.3049(5) 0.20715(18) 0.0166(11) Uani 1 1 d . . . . .
C19 C 0.3092(2) 0.8395(5) 0.05285(18) 0.0142(10) Uani 1 1 d . . . . .
C8 C 0.1711(2) 0.4294(5) 0.16159(19) 0.0167(11) Uani 1 1 d . . . . .
C13 C 0.2730(2) 0.6761(5) 0.09537(17) 0.0133(10) Uani 1 1 d . . . . .
C15 C 0.2181(2) 0.7416(5) 0.02336(19) 0.0166(11) Uani 1 1 d . . . . .
C31 C 0.3400(2) 0.3215(5) 0.28189(18) 0.0167(11) Uani 1 1 d . . . . .
C29 C 0.2764(2) 0.4746(5) 0.25277(19) 0.0166(11) Uani 1 1 d . . . . .
C10 C 0.2575(2) 0.5474(5) 0.14646(17) 0.0129(10) Uani 1 1 d . . . . .
C12 C 0.3243(2) 0.6777(5) 0.12806(19) 0.0176(11) Uani 1 1 d . . . . .
H010 H 0.356604 0.725515 0.127583 0.021 Uiso 1 1 calc R . . . .
C22 C 0.3918(2) 1.0126(5) 0.0450(2) 0.0182(11) Uani 1 1 d . . . . .
C32 C 0.3255(2) 0.2600(5) 0.2424(2) 0.0173(11) Uani 1 1 d . . . . .
H012 H 0.340745 0.187862 0.239365 0.021 Uiso 1 1 calc R . . . .
C20 C 0.3030(2) 0.9417(5) 0.0767(2) 0.0203(12) Uani 1 1 d . . . . .
C5 C 0.0693(2) 0.3953(5) 0.12783(19) 0.0211(12) Uani 1 1 d . . . . .
C9 C 0.2296(2) 0.4656(5) 0.17224(18) 0.0156(11) Uani 1 1 d . . . . .
C30 C 0.3160(2) 0.4278(5) 0.28720(18) 0.0179(11) Uani 1 1 d . . . . .
H019 H 0.326155 0.468974 0.313807 0.021 Uiso 1 1 calc R . . . .
C11 C 0.3157(2) 0.5956(5) 0.15929(19) 0.0193(12) Uani 1 1 d . . . . .
H01K H 0.341410 0.574079 0.183927 0.023 Uiso 1 1 calc R . . . .
C24 C 0.3573(2) 0.8246(5) 0.02498(18) 0.0161(11) Uani 1 1 d . . . . .
C18 C 0.1310(2) 0.6954(5) -0.02916(19) 0.0201(12) Uani 1 1 d . . . . .
C21 C 0.3442(3) 1.0264(5) 0.0725(2) 0.0220(12) Uani 1 1 d . . . . .
H01M H 0.340105 1.093782 0.088262 0.026 Uiso 1 1 calc R . . . .
C6 C 0.0837(2) 0.3278(5) 0.1661(2) 0.0231(12) Uani 1 1 d . . . . .
H01N H 0.058400 0.274853 0.177583 0.028 Uiso 1 1 calc R . . . .
C23 C 0.3974(3) 0.9121(5) 0.0224(2) 0.0199(12) Uani 1 1 d . . . . .
H01O H 0.429379 0.902079 0.004625 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3650(3) 0.7162(5) -0.0004(2) 0.0256(13) Uani 1 1 d . . . . .
H01P H 0.327904 0.693001 -0.014935 0.038 Uiso 1 1 calc GR . . . .
H01Q H 0.379376 0.659179 0.020934 0.038 Uiso 1 1 calc GR . . . .
H01R H 0.392727 0.726994 -0.023474 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.1407(2) 0.3485(5) 0.1855(2) 0.0208(12) Uani 1 1 d . . . . .
H01S H 0.156771 0.311841 0.211674 0.025 Uiso 1 1 calc R . . . .
C4 C 0.0165(3) 0.3975(6) 0.0988(2) 0.0253(13) Uani 1 1 d . . . . .
C34 C 0.2747(3) 0.2370(6) 0.1635(2) 0.0259(13) Uani 1 1 d . . . . .
H01T H 0.273123 0.286436 0.137280 0.039 Uiso 1 1 calc GR . . . .
H01U H 0.237465 0.199983 0.165143 0.039 Uiso 1 1 calc GR . . . .
H01V H 0.304905 0.181668 0.160453 0.039 Uiso 1 1 calc GR . . . .
C1 C -0.0790(2) 0.3525(6) 0.0513(2) 0.0240(13) Uani 1 1 d . . . . .
C16 C 0.2085(3) 0.8179(6) -0.0128(2) 0.0251(13) Uani 1 1 d . . . . .
H01W H 0.232398 0.880212 -0.016742 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1599(3) 0.7927(6) -0.0424(2) 0.0269(14) Uani 1 1 d . . . . .
H01Z H 0.147990 0.835642 -0.068152 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3813(3) 0.2700(6) 0.3200(2) 0.0259(13) Uani 1 1 d . . . . .
H01 H 0.409826 0.325091 0.330720 0.039 Uiso 1 1 calc GR . . . .
H H 0.400973 0.205977 0.307965 0.039 Uiso 1 1 calc GR . . . .
HA H 0.358866 0.246589 0.345098 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.4373(3) 1.1059(6) 0.0421(3) 0.0341(15) Uani 1 1 d . . . . .
H0AA H 0.461333 1.109122 0.070508 0.051 Uiso 1 1 calc GR . . . .
HB H 0.417657 1.176820 0.036905 0.051 Uiso 1 1 calc GR . . . .
HC H 0.461551 1.090607 0.017084 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.2503(3) 0.5864(5) 0.2605(2) 0.0283(14) Uani 1 1 d . . . . .
H02J H 0.208488 0.582636 0.254135 0.042 Uiso 1 1 calc GR . . . .
H02K H 0.266589 0.640582 0.240410 0.042 Uiso 1 1 calc GR . . . .
H02L H 0.258951 0.608593 0.292023 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.2516(3) 0.9569(7) 0.1064(3) 0.0393(17) Uani 1 1 d . . . . .
H02M H 0.249487 0.893635 0.126850 0.059 Uiso 1 1 calc GR . . . .
H02N H 0.215867 0.961918 0.087093 0.059 Uiso 1 1 calc GR . . . .
H02O H 0.256935 1.024754 0.124204 0.059 Uiso 1 1 calc GR . . . .
C3 C -0.0023(3) 0.4806(6) 0.0688(2) 0.0257(7) Uani 1 1 d . . . . .
H02P H 0.018389 0.547595 0.065902 0.031 Uiso 1 1 calc R . . . .
C2 C -0.0551(3) 0.4577(6) 0.0425(2) 0.0257(7) Uani 1 1 d . . . . .
H02Q H -0.072452 0.508138 0.021211 0.031 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
Se2 C44 1.871(5) . ?
Se2 C41 1.853(5) . ?
S4 C48 1.747(5) . ?
S4 C45 1.740(5) . ?
S3 C40 1.736(5) . ?
S3 C37 1.746(6) . ?
N2 C50 1.362(7) . ?
N2 C53 1.382(7) . ?
C64 C49 1.508(7) . ?
C64 C65 1.398(8) . ?
C64 C69 1.407(8) . ?
C49 C50 1.408(7) . ?
C49 C48 1.424(7) . ?
C50 C51 1.450(7) . ?
C65 C66 1.398(7) . ?
C65 C71 1.517(7) . ?
C48 C47 1.397(7) . ?
C67 C66 1.392(8) . ?
C67 C68 1.387(8) . ?
C67 C72 1.507(7) . ?
C44 C45 1.439(7) . ?
C44 C43 1.392(8) . ?
C47 H00H 0.9300 . ?
C47 C46 1.382(7) . ?
C46 H00I 0.9300 . ?
C46 C45 1.393(7) . ?
C40 C41 1.410(8) . ?
C40 C39 1.407(7) . ?
C69 C68 1.389(7) . ?
C69 C70 1.501(8) . ?
C66 H00L 0.9300 . ?
C41 C42 1.404(8) . ?
C53 C54 1.394(7) . ?
C53 C52 1.473(7) . ?
C68 H00X 0.9300 . ?
C43 H00Z 0.9300 . ?
C43 C42 1.391(8) . ?
C54 C37 1.418(8) 3_665 ?
C54 C55 1.502(7) . ?
C51 H017 0.9300 . ?
C51 C52 1.343(8) . ?
C42 H018 0.9300 . ?
C37 C38 1.404(8) . ?
C55 C56 1.406(9) . ?
C55 C60 1.403(9) . ?
C52 H01F 0.9300 . ?
C71 H01A 0.9600 . ?
C71 H01B 0.9600 . ?
C71 H01C 0.9600 . ?
C56 C57 1.408(9) . ?
C56 C62 1.485(10) . ?
C39 H01L 0.9300 . ?
C39 C38 1.361(9) . ?
C72 H01D 0.9600 . ?
C72 H01E 0.9600 . ?
C72 H01G 0.9600 . ?
C70 H01H 0.9600 . ?
C70 H01I 0.9600 . ?
C70 H01J 0.9600 . ?
C60 C59 1.417(9) . ?
C60 C61 1.484(10) . ?
C59 H01X 0.9300 . ?
C59 C58 1.350(11) . ?
C38 H01Y 0.9300 . ?
C58 C57 1.378(11) . ?
C58 C63 1.527(9) . ?
C57 H024 0.9300 . ?
C62 H02A 0.9600 . ?
C62 H02B 0.9600 . ?
C62 H02C 0.9600 . ?
C61 H02D 0.9600 . ?
C61 H02E 0.9600 . ?
C61 H02F 0.9600 . ?
C63 H02G 0.9600 . ?
C63 H02H 0.9600 . ?
C63 H02I 0.9600 . ?
Se1 C4 1.865(6) . ?
Se1 C1 1.851(6) . ?
S2 C15 1.735(5) . ?
S2 C18 1.723(6) . ?
S1 C8 1.740(6) . ?
S1 C5 1.728(5) . ?
N1 C13 1.372(7) . ?
N1 C10 1.368(7) . ?
C14 C19 1.490(7) . ?
C14 C13 1.397(8) . ?
C14 C15 1.410(7) . ?
C28 C33 1.398(8) . ?
C28 C29 1.407(7) . ?
C28 C9 1.493(7) . ?
C33 C32 1.391(8) . ?
C33 C34 1.516(7) . ?
C19 C20 1.408(8) . ?
C19 C24 1.418(7) . ?
C8 C9 1.417(7) . ?
C8 C7 1.394(8) . ?
C13 C12 1.457(7) . ?
C15 C16 1.394(8) . ?
C31 C32 1.380(8) . ?
C31 C30 1.389(8) . ?
C31 C36 1.529(7) . ?
C29 C30 1.415(8) . ?
C29 C35 1.477(8) . ?
C10 C9 1.405(7) . ?
C10 C11 1.468(7) . ?
C12 H010 0.9300 . ?
C12 C11 1.355(8) . ?
C22 C21 1.400(8) . ?
C22 C23 1.372(8) . ?
C22 C27 1.524(8) . ?
C32 H012 0.9300 . ?
C20 C21 1.387(8) . ?
C20 C26 1.511(9) . ?
C5 C6 1.392(9) . ?
C5 C4 1.424(8) . ?
C30 H019 0.9300 . ?
C11 H01K 0.9300 . ?
C24 C23 1.387(8) . ?
C24 C25 1.499(8) . ?
C18 C1 1.427(8) 3_565 ?
C18 C17 1.397(9) . ?
C21 H01M 0.9300 . ?
C6 H01N 0.9300 . ?
C6 C7 1.402(7) . ?
C23 H01O 0.9300 . ?
C25 H01P 0.9600 . ?
C25 H01Q 0.9600 . ?
C25 H01R 0.9600 . ?
C7 H01S 0.9300 . ?
C4 C3 1.366(9) . ?
C34 H01T 0.9600 . ?
C34 H01U 0.9600 . ?
C34 H01V 0.9600 . ?
C1 C2 1.392(9) . ?
C16 H01W 0.9300 . ?
C16 C17 1.388(8) . ?
C17 H01Z 0.9300 . ?
C36 H01 0.9600 . ?
C36 H 0.9600 . ?
C36 HA 0.9600 . ?
C27 H0AA 0.9600 . ?
C27 HB 0.9600 . ?
C27 HC 0.9600 . ?
C35 H02J 0.9600 . ?
C35 H02K 0.9600 . ?
C35 H02L 0.9600 . ?
C26 H02M 0.9600 . ?
C26 H02N 0.9600 . ?
C26 H02O 0.9600 . ?
C3 H02P 0.9300 . ?
C3 C2 1.408(8) . ?
C2 H02Q 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 Se2 C44 87.3(2) . . ?
C45 S4 C48 91.4(2) . . ?
C40 S3 C37 91.8(2) . . ?
C50 N2 C53 104.6(4) . . ?
C65 C64 C49 118.0(5) . . ?
C65 C64 C69 120.8(5) . . ?
C69 C64 C49 121.1(5) . . ?
C50 C49 C64 119.0(4) . . ?
C50 C49 C48 125.9(5) . . ?
C48 C49 C64 115.0(4) . . ?
N2 C50 C49 123.5(5) . . ?
N2 C50 C51 111.8(4) . . ?
C49 C50 C51 124.8(5) . . ?
C64 C65 C71 120.9(5) . . ?
C66 C65 C64 118.6(5) . . ?
C66 C65 C71 120.5(5) . . ?
C49 C48 S4 124.3(4) . . ?
C47 C48 S4 110.1(4) . . ?
C47 C48 C49 125.6(4) . . ?
C66 C67 C72 120.4(5) . . ?
C68 C67 C66 118.3(5) . . ?
C68 C67 C72 121.3(5) . . ?
C45 C44 Se2 121.6(4) . . ?
C43 C44 Se2 111.5(4) . . ?
C43 C44 C45 126.9(5) . . ?
C48 C47 H00H 122.8 . . ?
C46 C47 C48 114.4(4) . . ?
C46 C47 H00H 122.8 . . ?
C47 C46 H00I 123.7 . . ?
C47 C46 C45 112.7(5) . . ?
C45 C46 H00I 123.7 . . ?
C41 C40 S3 119.5(4) . . ?
C39 C40 S3 110.4(4) . . ?
C39 C40 C41 130.2(5) . . ?
C64 C69 C70 121.6(5) . . ?
C68 C69 C64 118.4(5) . . ?
C68 C69 C70 120.0(5) . . ?
C65 C66 H00L 119.2 . . ?
C67 C66 C65 121.7(5) . . ?
C67 C66 H00L 119.2 . . ?
C44 C45 S4 120.3(4) . . ?
C46 C45 S4 111.4(4) . . ?
C46 C45 C44 128.4(5) . . ?
C40 C41 Se2 121.7(4) . . ?
C42 C41 Se2 111.2(4) . . ?
C42 C41 C40 127.1(5) . . ?
N2 C53 C54 124.3(5) . . ?
N2 C53 C52 110.7(4) . . ?
C54 C53 C52 125.0(5) . . ?
C67 C68 C69 122.2(5) . . ?
C67 C68 H00X 118.9 . . ?
C69 C68 H00X 118.9 . . ?
C44 C43 H00Z 122.7 . . ?
C42 C43 C44 114.6(6) . . ?
C42 C43 H00Z 122.7 . . ?
C53 C54 C37 124.2(5) . 3_665 ?
C53 C54 C55 118.4(5) . . ?
C37 C54 C55 117.4(5) 3_665 . ?
C50 C51 H017 126.5 . . ?
C52 C51 C50 107.0(5) . . ?
C52 C51 H017 126.5 . . ?
C41 C42 H018 122.3 . . ?
C43 C42 C41 115.3(6) . . ?
C43 C42 H018 122.3 . . ?
C54 C37 S3 123.1(4) 3_665 . ?
C38 C37 S3 109.9(4) . . ?
C38 C37 C54 127.0(5) . 3_665 ?
C56 C55 C54 119.7(5) . . ?
C60 C55 C54 120.2(5) . . ?
C60 C55 C56 120.1(5) . . ?
C53 C52 H01F 127.1 . . ?
C51 C52 C53 105.9(5) . . ?
C51 C52 H01F 127.1 . . ?
C65 C71 H01A 109.5 . . ?
C65 C71 H01B 109.5 . . ?
C65 C71 H01C 109.5 . . ?
H01A C71 H01B 109.5 . . ?
H01A C71 H01C 109.5 . . ?
H01B C71 H01C 109.5 . . ?
C55 C56 C57 118.2(6) . . ?
C55 C56 C62 121.6(5) . . ?
C57 C56 C62 120.2(6) . . ?
C40 C39 H01L 123.2 . . ?
C38 C39 C40 113.6(5) . . ?
C38 C39 H01L 123.2 . . ?
C67 C72 H01D 109.5 . . ?
C67 C72 H01E 109.5 . . ?
C67 C72 H01G 109.5 . . ?
H01D C72 H01E 109.5 . . ?
H01D C72 H01G 109.5 . . ?
H01E C72 H01G 109.5 . . ?
C69 C70 H01H 109.5 . . ?
C69 C70 H01I 109.5 . . ?
C69 C70 H01J 109.5 . . ?
H01H C70 H01I 109.5 . . ?
H01H C70 H01J 109.5 . . ?
H01I C70 H01J 109.5 . . ?
C55 C60 C59 118.3(6) . . ?
C55 C60 C61 120.6(5) . . ?
C59 C60 C61 121.1(6) . . ?
C60 C59 H01X 118.8 . . ?
C58 C59 C60 122.4(7) . . ?
C58 C59 H01X 118.8 . . ?
C37 C38 H01Y 122.9 . . ?
C39 C38 C37 114.2(5) . . ?
C39 C38 H01Y 122.9 . . ?
C59 C58 C57 118.9(6) . . ?
C59 C58 C63 121.3(7) . . ?
C57 C58 C63 119.8(7) . . ?
C56 C57 H024 118.9 . . ?
C58 C57 C56 122.1(7) . . ?
C58 C57 H024 118.9 . . ?
C56 C62 H02A 109.5 . . ?
C56 C62 H02B 109.5 . . ?
C56 C62 H02C 109.5 . . ?
H02A C62 H02B 109.5 . . ?
H02A C62 H02C 109.5 . . ?
H02B C62 H02C 109.5 . . ?
C60 C61 H02D 109.5 . . ?
C60 C61 H02E 109.5 . . ?
C60 C61 H02F 109.5 . . ?
H02D C61 H02E 109.5 . . ?
H02D C61 H02F 109.5 . . ?
H02E C61 H02F 109.5 . . ?
C58 C63 H02G 109.5 . . ?
C58 C63 H02H 109.5 . . ?
C58 C63 H02I 109.5 . . ?
H02G C63 H02H 109.5 . . ?
H02G C63 H02I 109.5 . . ?
H02H C63 H02I 109.5 . . ?
C1 Se1 C4 86.8(3) . . ?
C18 S2 C15 91.8(3) . . ?
C5 S1 C8 91.7(3) . . ?
C10 N1 C13 105.0(4) . . ?
C13 C14 C19 117.7(5) . . ?
C13 C14 C15 124.8(5) . . ?
C15 C14 C19 117.5(5) . . ?
C33 C28 C29 120.5(5) . . ?
C33 C28 C9 119.9(5) . . ?
C29 C28 C9 119.5(5) . . ?
C28 C33 C34 120.6(5) . . ?
C32 C33 C28 119.9(5) . . ?
C32 C33 C34 119.5(5) . . ?
C20 C19 C14 119.4(5) . . ?
C20 C19 C24 119.7(5) . . ?
C24 C19 C14 120.9(5) . . ?
C9 C8 S1 123.1(4) . . ?
C7 C8 S1 110.6(4) . . ?
C7 C8 C9 126.3(5) . . ?
N1 C13 C14 124.4(5) . . ?
N1 C13 C12 111.4(4) . . ?
C14 C13 C12 124.1(5) . . ?
C14 C15 S2 125.1(4) . . ?
C16 C15 S2 110.4(4) . . ?
C16 C15 C14 124.5(5) . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 C36 119.4(5) . . ?
C30 C31 C36 120.7(5) . . ?
C28 C29 C30 117.9(5) . . ?
C28 C29 C35 122.8(5) . . ?
C30 C29 C35 119.3(5) . . ?
N1 C10 C9 124.4(4) . . ?
N1 C10 C11 110.9(4) . . ?
C9 C10 C11 124.5(5) . . ?
C13 C12 H010 126.9 . . ?
C11 C12 C13 106.3(5) . . ?
C11 C12 H010 126.9 . . ?
C21 C22 C27 120.2(6) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C27 121.4(5) . . ?
C33 C32 H012 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H012 119.7 . . ?
C19 C20 C26 119.4(5) . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 C26 121.3(6) . . ?
C6 C5 S1 111.7(4) . . ?
C6 C5 C4 129.0(5) . . ?
C4 C5 S1 119.3(5) . . ?
C8 C9 C28 119.4(5) . . ?
C10 C9 C28 117.4(4) . . ?
C10 C9 C8 123.2(5) . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H019 119.5 . . ?
C29 C30 H019 119.5 . . ?
C10 C11 H01K 126.9 . . ?
C12 C11 C10 106.3(5) . . ?
C12 C11 H01K 126.9 . . ?
C19 C24 C25 120.6(5) . . ?
C23 C24 C19 118.3(5) . . ?
C23 C24 C25 121.1(5) . . ?
C1 C18 S2 121.7(5) 3_565 . ?
C17 C18 S2 111.6(4) . . ?
C17 C18 C1 126.7(5) . 3_565 ?
C22 C21 H01M 119.3 . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H01M 119.3 . . ?
C5 C6 H01N 123.8 . . ?
C5 C6 C7 112.4(5) . . ?
C7 C6 H01N 123.8 . . ?
C22 C23 C24 122.9(5) . . ?
C22 C23 H01O 118.6 . . ?
C24 C23 H01O 118.6 . . ?
C24 C25 H01P 109.5 . . ?
C24 C25 H01Q 109.5 . . ?
C24 C25 H01R 109.5 . . ?
H01P C25 H01Q 109.5 . . ?
H01P C25 H01R 109.5 . . ?
H01Q C25 H01R 109.5 . . ?
C8 C7 C6 113.5(5) . . ?
C8 C7 H01S 123.2 . . ?
C6 C7 H01S 123.2 . . ?
C5 C4 Se1 120.4(5) . . ?
C3 C4 Se1 112.1(4) . . ?
C3 C4 C5 127.4(6) . . ?
C33 C34 H01T 109.5 . . ?
C33 C34 H01U 109.5 . . ?
C33 C34 H01V 109.5 . . ?
H01T C34 H01U 109.5 . . ?
H01T C34 H01V 109.5 . . ?
H01U C34 H01V 109.5 . . ?
C18 C1 Se1 121.2(5) 3_565 . ?
C2 C1 Se1 112.1(4) . . ?
C2 C1 C18 126.7(6) . 3_565 ?
C15 C16 H01W 123.0 . . ?
C17 C16 C15 113.9(5) . . ?
C17 C16 H01W 123.0 . . ?
C18 C17 H01Z 123.8 . . ?
C16 C17 C18 112.3(5) . . ?
C16 C17 H01Z 123.8 . . ?
C31 C36 H01 109.5 . . ?
C31 C36 H 109.5 . . ?
C31 C36 HA 109.5 . . ?
H01 C36 H 109.5 . . ?
H01 C36 HA 109.5 . . ?
H C36 HA 109.5 . . ?
C22 C27 H0AA 109.5 . . ?
C22 C27 HB 109.5 . . ?
C22 C27 HC 109.5 . . ?
H0AA C27 HB 109.5 . . ?
H0AA C27 HC 109.5 . . ?
HB C27 HC 109.5 . . ?
C29 C35 H02J 109.5 . . ?
C29 C35 H02K 109.5 . . ?
C29 C35 H02L 109.5 . . ?
H02J C35 H02K 109.5 . . ?
H02J C35 H02L 109.5 . . ?
H02K C35 H02L 109.5 . . ?
C20 C26 H02M 109.5 . . ?
C20 C26 H02N 109.5 . . ?
C20 C26 H02O 109.5 . . ?
H02M C26 H02N 109.5 . . ?
H02M C26 H02O 109.5 . . ?
H02N C26 H02O 109.5 . . ?
C4 C3 H02P 122.4 . . ?
C4 C3 C2 115.1(6) . . ?
C2 C3 H02P 122.4 . . ?
C1 C2 C3 113.9(6) . . ?
C1 C2 H02Q 123.0 . . ?
C3 C2 H02Q 123.0 . . ?

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
Se2 C44 C45 S4 -164.7(3) . . . . ?
Se2 C44 C45 C46 14.1(8) . . . . ?
Se2 C44 C43 C42 0.0(7) . . . . ?
Se2 C41 C42 C43 -0.9(7) . . . . ?
S4 C48 C47 C46 0.0(6) . . . . ?
S3 C40 C41 Se2 166.3(3) . . . . ?
S3 C40 C41 C42 -11.4(8) . . . . ?
S3 C40 C39 C38 3.2(7) . . . . ?
S3 C37 C38 C39 0.2(7) . . . . ?
N2 C50 C51 C52 1.0(7) . . . . ?
N2 C53 C54 C37 -0.9(9) . . . 3_665 ?
N2 C53 C54 C55 -179.0(5) . . . . ?
N2 C53 C52 C51 2.6(7) . . . . ?
C64 C49 C50 N2 178.8(5) . . . . ?
C64 C49 C50 C51 -1.6(8) . . . . ?
C64 C49 C48 S4 -171.5(4) . . . . ?
C64 C49 C48 C47 6.8(8) . . . . ?
C64 C65 C66 C67 -1.8(7) . . . . ?
C64 C69 C68 C67 -0.9(8) . . . . ?
C49 C64 C65 C66 -173.6(4) . . . . ?
C49 C64 C65 C71 8.7(7) . . . . ?
C49 C64 C69 C68 174.8(5) . . . . ?
C49 C64 C69 C70 -7.3(8) . . . . ?
C49 C50 C51 C52 -178.7(5) . . . . ?
C49 C48 C47 C46 -178.5(5) . . . . ?
C50 N2 C53 C54 177.4(5) . . . . ?
C50 N2 C53 C52 -1.9(6) . . . . ?
C50 C49 C48 S4 7.0(8) . . . . ?
C50 C49 C48 C47 -174.7(5) . . . . ?
C50 C51 C52 C53 -2.1(7) . . . . ?
C65 C64 C49 C50 -103.6(6) . . . . ?
C65 C64 C49 C48 75.1(6) . . . . ?
C65 C64 C69 C68 -1.9(7) . . . . ?
C65 C64 C69 C70 176.0(5) . . . . ?
C48 S4 C45 C44 -179.1(4) . . . . ?
C48 S4 C45 C46 1.9(4) . . . . ?
C48 C49 C50 N2 0.3(9) . . . . ?
C48 C49 C50 C51 180.0(5) . . . . ?
C48 C47 C46 C45 1.4(7) . . . . ?
C44 Se2 C41 C40 -177.3(5) . . . . ?
C44 Se2 C41 C42 0.7(4) . . . . ?
C44 C43 C42 C41 0.6(8) . . . . ?
C47 C46 C45 S4 -2.3(6) . . . . ?
C47 C46 C45 C44 178.9(5) . . . . ?
C40 S3 C37 C54 -177.9(5) . . . 3_665 ?
C40 S3 C37 C38 1.4(5) . . . . ?
C40 C41 C42 C43 177.0(6) . . . . ?
C40 C39 C38 C37 -2.2(8) . . . . ?
C69 C64 C49 C50 79.7(6) . . . . ?
C69 C64 C49 C48 -101.7(6) . . . . ?
C69 C64 C65 C66 3.2(7) . . . . ?
C69 C64 C65 C71 -174.6(5) . . . . ?
C66 C67 C68 C69 2.3(8) . . . . ?
C45 S4 C48 C49 177.4(5) . . . . ?
C45 S4 C48 C47 -1.1(4) . . . . ?
C45 C44 C43 C42 179.3(5) . . . . ?
C41 Se2 C44 C45 -179.7(4) . . . . ?
C41 Se2 C44 C43 -0.4(4) . . . . ?
C41 C40 C39 C38 -176.6(6) . . . . ?
C53 N2 C50 C49 -179.7(5) . . . . ?
C53 N2 C50 C51 0.6(6) . . . . ?
C53 C54 C55 C56 -100.8(7) . . . . ?
C53 C54 C55 C60 78.5(7) . . . . ?
C68 C67 C66 C65 -0.9(7) . . . . ?
C43 C44 C45 S4 16.1(8) . . . . ?
C43 C44 C45 C46 -165.1(6) . . . . ?
C54 C53 C52 C51 -176.7(6) . . . . ?
C54 C37 C38 C39 179.4(6) 3_665 . . . ?
C54 C55 C56 C57 178.4(6) . . . . ?
C54 C55 C56 C62 0.6(9) . . . . ?
C54 C55 C60 C59 -178.7(6) . . . . ?
C54 C55 C60 C61 1.0(9) . . . . ?
C37 S3 C40 C41 177.3(5) . . . . ?
C37 S3 C40 C39 -2.6(4) . . . . ?
C37 C54 C55 C56 81.0(7) 3_665 . . . ?
C37 C54 C55 C60 -99.7(7) 3_665 . . . ?
C55 C56 C57 C58 0.9(11) . . . . ?
C55 C60 C59 C58 -0.2(11) . . . . ?
C52 C53 C54 C37 178.3(6) . . . 3_665 ?
C52 C53 C54 C55 0.2(9) . . . . ?
C71 C65 C66 C67 176.0(5) . . . . ?
C56 C55 C60 C59 0.6(9) . . . . ?
C56 C55 C60 C61 -179.7(6) . . . . ?
C39 C40 C41 Se2 -13.8(8) . . . . ?
C39 C40 C41 C42 168.4(6) . . . . ?
C72 C67 C66 C65 178.8(5) . . . . ?
C72 C67 C68 C69 -177.4(5) . . . . ?
C70 C69 C68 C67 -178.8(5) . . . . ?
C60 C55 C56 C57 -0.9(9) . . . . ?
C60 C55 C56 C62 -178.7(6) . . . . ?
C60 C59 C58 C57 0.2(12) . . . . ?
C60 C59 C58 C63 -178.7(8) . . . . ?
C59 C58 C57 C56 -0.6(12) . . . . ?
C62 C56 C57 C58 178.7(7) . . . . ?
C61 C60 C59 C58 -180.0(7) . . . . ?
C63 C58 C57 C56 178.3(8) . . . . ?
Se1 C4 C3 C2 0.7(8) . . . . ?
Se1 C1 C2 C3 0.4(7) . . . . ?
S2 C15 C16 C17 -0.1(7) . . . . ?
S2 C18 C17 C16 -0.3(8) . . . . ?
S1 C8 C9 C28 -177.6(4) . . . . ?
S1 C8 C9 C10 0.5(8) . . . . ?
S1 C8 C7 C6 1.0(7) . . . . ?
S1 C5 C6 C7 1.6(7) . . . . ?
S1 C5 C4 Se1 155.7(4) . . . . ?
S1 C5 C4 C3 -20.1(10) . . . . ?
N1 C13 C12 C11 2.1(7) . . . . ?
N1 C10 C9 C28 175.0(5) . . . . ?
N1 C10 C9 C8 -3.2(9) . . . . ?
N1 C10 C11 C12 2.0(7) . . . . ?
C14 C19 C20 C21 179.8(5) . . . . ?
C14 C19 C20 C26 -0.2(8) . . . . ?
C14 C19 C24 C23 -179.3(5) . . . . ?
C14 C19 C24 C25 -0.2(8) . . . . ?
C14 C13 C12 C11 -179.6(5) . . . . ?
C14 C15 C16 C17 179.0(6) . . . . ?
C28 C33 C32 C31 -0.6(8) . . . . ?
C28 C29 C30 C31 -3.9(8) . . . . ?
C33 C28 C29 C30 5.2(8) . . . . ?
C33 C28 C29 C35 -176.7(5) . . . . ?
C33 C28 C9 C8 75.9(7) . . . . ?
C33 C28 C9 C10 -102.3(6) . . . . ?
C19 C14 C13 N1 171.8(5) . . . . ?
C19 C14 C13 C12 -6.2(8) . . . . ?
C19 C14 C15 S2 175.4(4) . . . . ?
C19 C14 C15 C16 -3.6(8) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C19 C24 C23 C22 -1.2(8) . . . . ?
C8 S1 C5 C6 -0.8(5) . . . . ?
C8 S1 C5 C4 -178.3(5) . . . . ?
C13 N1 C10 C9 176.1(5) . . . . ?
C13 N1 C10 C11 -0.7(6) . . . . ?
C13 C14 C19 C20 -84.2(7) . . . . ?
C13 C14 C19 C24 95.5(6) . . . . ?
C13 C14 C15 S2 -5.2(8) . . . . ?
C13 C14 C15 C16 175.8(6) . . . . ?
C13 C12 C11 C10 -2.4(6) . . . . ?
C15 S2 C18 C1 -178.7(5) . . . 3_565 ?
C15 S2 C18 C17 0.2(5) . . . . ?
C15 C14 C19 C20 95.2(6) . . . . ?
C15 C14 C19 C24 -85.1(7) . . . . ?
C15 C14 C13 N1 -7.6(9) . . . . ?
C15 C14 C13 C12 174.4(5) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C29 C28 C33 C32 -3.1(8) . . . . ?
C29 C28 C33 C34 178.3(5) . . . . ?
C29 C28 C9 C8 -106.8(6) . . . . ?
C29 C28 C9 C10 75.0(7) . . . . ?
C10 N1 C13 C14 -179.1(5) . . . . ?
C10 N1 C13 C12 -0.9(6) . . . . ?
C32 C31 C30 C29 0.3(8) . . . . ?
C20 C19 C24 C23 0.4(8) . . . . ?
C20 C19 C24 C25 179.5(5) . . . . ?
C5 S1 C8 C9 179.3(5) . . . . ?
C5 S1 C8 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 -1.7(8) . . . . ?
C5 C4 C3 C2 176.8(6) . . . . ?
C9 C28 C33 C32 174.2(5) . . . . ?
C9 C28 C33 C34 -4.4(7) . . . . ?
C9 C28 C29 C30 -172.1(5) . . . . ?
C9 C28 C29 C35 6.0(8) . . . . ?
C9 C8 C7 C6 -178.3(6) . . . . ?
C9 C10 C11 C12 -174.7(5) . . . . ?
C30 C31 C32 C33 1.9(8) . . . . ?
C11 C10 C9 C28 -8.7(8) . . . . ?
C11 C10 C9 C8 173.2(5) . . . . ?
C24 C19 C20 C21 0.1(8) . . . . ?
C24 C19 C20 C26 -179.9(6) . . . . ?
C18 S2 C15 C14 -179.2(5) . . . . ?
C18 S2 C15 C16 0.0(5) . . . . ?
C18 C1 C2 C3 -178.0(6) 3_565 . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C6 C5 C4 Se1 -21.3(10) . . . . ?
C6 C5 C4 C3 162.9(7) . . . . ?
C23 C22 C21 C20 -0.8(9) . . . . ?
C25 C24 C23 C22 179.7(5) . . . . ?
C7 C8 C9 C28 1.7(9) . . . . ?
C7 C8 C9 C10 179.8(6) . . . . ?
C4 Se1 C1 C18 178.5(5) . . . 3_565 ?
C4 Se1 C1 C2 0.0(5) . . . . ?
C4 C5 C6 C7 178.8(6) . . . . ?
C4 C3 C2 C1 -0.7(9) . . . . ?
C34 C33 C32 C31 178.0(5) . . . . ?
C1 Se1 C4 C5 -176.8(6) . . . . ?
C1 Se1 C4 C3 -0.4(5) . . . . ?
C1 C18 C17 C16 178.5(6) 3_565 . . . ?
C36 C31 C32 C33 -179.7(5) . . . . ?
C36 C31 C30 C29 -178.0(5) . . . . ?
C27 C22 C21 C20 -178.2(6) . . . . ?
C27 C22 C23 C24 178.7(6) . . . . ?
C35 C29 C30 C31 178.0(5) . . . . ?
C26 C20 C21 C22 -179.9(6) . . . . ?

_shelx_SHELXL_version_number     2017/1
_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 3.307
_oxdiff_exptl_absorpt_empirical_full_min 0.350
####################################################################### 
# 
# 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_tkc_octa_ter_h2so4_a
_database_code_depnum_ccdc_archive 'CCDC 1857153'
loop_
_audit_author_name
_audit_author_address
'Arindam Ghosh'
;NISER
India
;
_audit_update_record             
;
2018-07-20 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-08-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H62 N2 S6, O4 S'
_chemical_formula_sum            'C72 H65 Cl0.25 N2 O8 S8'
_chemical_formula_weight         1351.60
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   18.4668(9)
_cell_length_b                   27.3628(14)
_cell_length_c                   16.3123(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.556(3)
_cell_angle_gamma                90
_cell_volume                     8103.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.8056.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2829
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            109836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.849
_diffrn_reflns_theta_min         1.122
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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                8622
_reflns_number_total             17352
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         5.787
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         17352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.1460
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4382
_refine_ls_wR_factor_ref         0.4783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C27(H27), C13(H13), C36(H36), C17(H17), C18(H18), C31(H31), C23(H23),
 C4(H4), C26(H26), C9(H9), C8(H8), C35(H35), C30(H30), C5(H5), C22(H22),
 C48(H48), C50(H50), C12(H12), C57(H57), C59(H59), C39(H39), C68(H68), C41(H41),
  C66(H66)
2.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C44(H44A,H44B,H44C), C63(H63A,H63B,
 H63C), C71(H71A,H71B,H71C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C43(H43A,
 H43B,H43C), C54(H54A,H54B,H54C), C70(H70A,H70B,H70C), C45(H45A,H45B,H45C),
 C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.13881(10) 0.08824(6) 0.25962(10) 0.0352(4) Uani 1 1 d . . . . .
S6 S 0.10958(11) 0.28351(6) 0.45593(10) 0.0371(5) Uani 1 1 d . . . . .
S2 S 0.29494(11) 0.17185(6) 0.14585(10) 0.0383(5) Uani 1 1 d . . . . .
S4 S 0.38404(11) 0.40981(6) 0.24692(10) 0.0382(5) Uani 1 1 d . . . . .
S3 S 0.41967(11) 0.21301(6) 0.05662(10) 0.0394(5) Uani 1 1 d . . . . .
S5 S 0.23496(11) 0.32443(6) 0.36878(11) 0.0403(5) Uani 1 1 d . . . . .
S7 S 0.25105(19) 0.32117(14) 0.0504(2) 0.1032(12) Uani 1 1 d . . . . .
N1 N 0.0441(3) 0.1851(2) 0.4532(3) 0.0302(12) Uani 1 1 d . . . . .
H1 H 0.090385 0.184338 0.473996 0.036 Uiso 1 1 d R . . . .
N2 N 0.4820(3) 0.3121(2) 0.0585(3) 0.0396(14) Uani 1 1 d . . . . .
H2 H 0.444028 0.297796 0.071013 0.048 Uiso 1 1 calc R . . . .
C28 C 0.2431(4) 0.1240(2) 0.1753(4) 0.0334(15) Uani 1 1 d . . . . .
C11 C 0.3347(4) 0.3635(2) 0.2835(4) 0.0309(14) Uani 1 1 d . . . . .
C32 C 0.0960(4) 0.1294(2) 0.3149(4) 0.0311(14) Uani 1 1 d . . . . .
C10 C 0.2812(4) 0.3736(2) 0.3354(4) 0.0352(16) Uani 1 1 d . . . . .
C33 C 0.0430(4) 0.1137(3) 0.3616(4) 0.0335(15) Uani 1 1 d . . . . .
C15 C 0.4796(4) 0.3861(2) 0.1438(3) 0.0312(15) Uani 1 1 d . . . . .
C46 C 0.5026(4) 0.4379(2) 0.1546(3) 0.0326(15) Uani 1 1 d . . . . .
C34 C 0.0168(4) 0.1411(3) 0.4208(4) 0.0360(16) Uani 1 1 d . . . . .
C51 C 0.4662(4) 0.4726(3) 0.1016(4) 0.0418(18) Uani 1 1 d . . . . .
C29 C 0.1905(4) 0.1344(2) 0.2256(4) 0.0358(16) Uani 1 1 d . . . . .
C19 C 0.5277(4) 0.2942(3) 0.0041(4) 0.0412(18) Uani 1 1 d . . . . .
C47 C 0.5640(4) 0.4498(3) 0.2150(4) 0.0403(17) Uani 1 1 d . . . . .
C27 C 0.2604(4) 0.0805(2) 0.1405(4) 0.0332(15) Uani 1 1 d . . . . .
H27 H 0.237912 0.050925 0.148851 0.040 Uiso 1 1 calc R . . . .
C6 C 0.1336(4) 0.3438(2) 0.4660(4) 0.0321(15) Uani 1 1 d . . . . .
C14 C 0.4285(4) 0.3683(2) 0.1930(4) 0.0351(16) Uani 1 1 d . . . . .
C13 C 0.4071(4) 0.3204(3) 0.2110(4) 0.0343(15) Uani 1 1 d . . . . .
H13 H 0.427367 0.292680 0.191014 0.041 Uiso 1 1 calc R . . . .
C36 C -0.0566(4) 0.1677(3) 0.5100(4) 0.0442(18) Uani 1 1 d . . . . .
H36 H -0.093849 0.169985 0.541182 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5096(4) 0.3565(3) 0.0872(4) 0.0373(16) Uani 1 1 d . . . . .
C17 C 0.5696(4) 0.3684(3) 0.0488(4) 0.0385(16) Uani 1 1 d . . . . .
H17 H 0.595973 0.397576 0.055408 0.046 Uiso 1 1 calc R . . . .
C64 C 0.0128(4) 0.0612(3) 0.3448(4) 0.0366(16) Uani 1 1 d . . . . .
C24 C 0.3937(4) 0.1527(2) 0.0442(3) 0.0340(15) Uani 1 1 d . . . . .
C1 C 0.0004(4) 0.2031(2) 0.5088(4) 0.0348(15) Uani 1 1 d . . . . .
C3 C 0.0522(4) 0.2865(3) 0.5291(4) 0.0392(17) Uani 1 1 d . . . . .
C18 C 0.5827(4) 0.3299(3) -0.0001(4) 0.0387(17) Uani 1 1 d . . . . .
H18 H 0.620547 0.327495 -0.030459 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4768(4) 0.2099(2) -0.0173(4) 0.0311(14) Uani 1 1 d . . . . .
C31 C 0.1198(4) 0.1772(3) 0.3047(4) 0.0409(17) Uani 1 1 d . . . . .
H31 H 0.103282 0.204299 0.330399 0.049 Uiso 1 1 calc R . . . .
O1 O 0.2027(4) 0.3195(3) -0.0260(4) 0.097(3) Uani 1 1 d . . . . .
C23 C 0.4296(4) 0.1308(3) -0.0131(4) 0.0384(16) Uani 1 1 d . . . . .
H23 H 0.424359 0.097801 -0.026854 0.046 Uiso 1 1 calc R . . . .
C4 C 0.0538(4) 0.3351(3) 0.5607(4) 0.0387(17) Uani 1 1 d . . . . .
H4 H 0.028287 0.344776 0.602180 0.046 Uiso 1 1 calc R . . . .
C7 C 0.1849(4) 0.3632(3) 0.4215(4) 0.0347(16) Uani 1 1 d . . . . .
C25 C 0.3399(4) 0.1326(2) 0.0887(4) 0.0357(16) Uani 1 1 d . . . . .
C26 C 0.3146(4) 0.0849(2) 0.0919(4) 0.0303(14) Uani 1 1 d . . . . .
H26 H 0.331940 0.058779 0.064555 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2577(4) 0.4168(3) 0.3643(4) 0.0367(16) Uani 1 1 d . . . . .
H9 H 0.275988 0.447051 0.351881 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2057(4) 0.4118(3) 0.4125(4) 0.0402(17) Uani 1 1 d . . . . .
H8 H 0.185780 0.438017 0.437040 0.048 Uiso 1 1 calc R . . . .
C35 C -0.0473(4) 0.1297(3) 0.4574(4) 0.0400(17) Uani 1 1 d . . . . .
H35 H -0.076529 0.101891 0.447245 0.048 Uiso 1 1 calc R . . . .
C2 C 0.0078(4) 0.2482(3) 0.5491(4) 0.0342(15) Uani 1 1 d . . . . .
C30 C 0.1714(4) 0.1797(2) 0.2515(4) 0.0384(17) Uani 1 1 d . . . . .
H30 H 0.190580 0.208814 0.235453 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5230(4) 0.2473(3) -0.0352(4) 0.0427(18) Uani 1 1 d . . . . .
C5 C 0.0971(4) 0.3667(3) 0.5236(4) 0.0429(18) Uani 1 1 d . . . . .
H5 H 0.101473 0.399898 0.535801 0.052 Uiso 1 1 calc R . . . .
C22 C 0.4748(4) 0.1627(3) -0.0489(4) 0.0396(17) Uani 1 1 d . . . . .
H22 H 0.500875 0.153088 -0.089822 0.047 Uiso 1 1 calc R . . . .
C69 C -0.0431(5) 0.0526(3) 0.2815(4) 0.051(2) Uani 1 1 d . . . . .
C37 C -0.0369(4) 0.2581(3) 0.6143(4) 0.0411(17) Uani 1 1 d . . . . .
O2 O 0.3279(4) 0.3159(4) 0.0343(4) 0.097(3) Uani 1 1 d . . . . .
C48 C 0.5882(4) 0.4981(3) 0.2192(4) 0.0462(19) Uani 1 1 d . . . . .
H48 H 0.630806 0.506129 0.256782 0.055 Uiso 1 1 calc R . . . .
C55 C 0.5708(5) 0.2386(3) -0.0968(5) 0.051(2) Uani 1 1 d . . . . .
C50 C 0.4908(4) 0.5217(3) 0.1136(4) 0.0428(18) Uani 1 1 d . . . . .
H50 H 0.464243 0.546027 0.081467 0.051 Uiso 1 1 calc R . . . .
C49 C 0.5513(4) 0.5348(3) 0.1698(4) 0.0401(17) Uani 1 1 d . . . . .
C60 C 0.6341(4) 0.2094(3) -0.0757(5) 0.049(2) Uani 1 1 d . . . . .
C12 C 0.3575(4) 0.3180(2) 0.2569(4) 0.0346(16) Uani 1 1 d . . . . .
H12 H 0.338201 0.288544 0.271433 0.042 Uiso 1 1 calc R . . . .
C38 C -0.0159(5) 0.2395(3) 0.6941(4) 0.058(2) Uani 1 1 d . . . . .
C65 C 0.0447(5) 0.0246(3) 0.3999(4) 0.0472(19) Uani 1 1 d . . . . .
C56 C 0.5492(5) 0.2584(3) -0.1765(4) 0.051(2) Uani 1 1 d . . . . .
C57 C 0.5936(5) 0.2462(4) -0.2377(5) 0.059(2) Uani 1 1 d . . . . .
H57 H 0.580611 0.259020 -0.291160 0.071 Uiso 1 1 calc R . . . .
C42 C -0.1032(5) 0.2838(4) 0.5941(4) 0.061(3) Uani 1 1 d . . . . .
C59 C 0.6725(5) 0.1988(3) -0.1402(5) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.713286 0.178364 -0.128340 0.063 Uiso 1 1 calc R . . . .
C52 C 0.3956(4) 0.4611(3) 0.0413(5) 0.056(2) Uani 1 1 d . . . . .
H52A H 0.402531 0.432234 0.010028 0.084 Uiso 1 1 calc GR . . . .
H52B H 0.383020 0.488028 0.003727 0.084 Uiso 1 1 calc GR . . . .
H52C H 0.356567 0.455597 0.071792 0.084 Uiso 1 1 calc GR . . . .
C40 C -0.1184(6) 0.2747(4) 0.7374(5) 0.066(3) Uani 1 1 d . . . . .
C39 C -0.0539(6) 0.2470(4) 0.7563(5) 0.066(3) Uani 1 1 d . . . . .
H39 H -0.037814 0.234377 0.809447 0.079 Uiso 1 1 calc R . . . .
C58 C 0.6532(6) 0.2169(3) -0.2202(5) 0.065(3) Uani 1 1 d . . . . .
C68 C -0.0714(6) 0.0067(3) 0.2698(5) 0.066(3) Uani 1 1 d . . . . .
H68 H -0.108490 0.000894 0.224052 0.079 Uiso 1 1 calc R . . . .
C53 C 0.6038(5) 0.4123(3) 0.2713(5) 0.063(3) Uani 1 1 d . . . . .
H53A H 0.599960 0.381235 0.243382 0.094 Uiso 1 1 calc GR . . . .
H53B H 0.582502 0.409924 0.320648 0.094 Uiso 1 1 calc GR . . . .
H53C H 0.654734 0.421271 0.286521 0.094 Uiso 1 1 calc GR . . . .
C41 C -0.1452(6) 0.2915(4) 0.6558(5) 0.073(3) Uani 1 1 d . . . . .
H41 H -0.190271 0.307494 0.643284 0.088 Uiso 1 1 calc R . . . .
C66 C 0.0074(7) -0.0204(4) 0.3877(6) 0.082(3) Uani 1 1 d . . . . .
H66 H 0.021689 -0.044370 0.427771 0.099 Uiso 1 1 calc R . . . .
C44 C 0.0564(6) 0.2090(3) 0.7140(5) 0.070(3) Uani 1 1 d . . . . .
H44A H 0.053678 0.182087 0.675807 0.104 Uiso 1 1 calc GR . . . .
H44B H 0.062606 0.196751 0.770028 0.104 Uiso 1 1 calc GR . . . .
H44C H 0.097611 0.229358 0.708538 0.104 Uiso 1 1 calc GR . . . .
C63 C 0.6996(6) 0.2045(4) -0.2865(5) 0.080(4) Uani 1 1 d . . . . .
H63A H 0.700872 0.169662 -0.293575 0.121 Uiso 1 1 calc GR . . . .
H63B H 0.748853 0.216484 -0.268930 0.121 Uiso 1 1 calc GR . . . .
H63C H 0.678134 0.219458 -0.338520 0.121 Uiso 1 1 calc GR . . . .
C71 C 0.1074(5) 0.0331(4) 0.4696(6) 0.079(3) Uani 1 1 d . . . . .
H71A H 0.111569 0.067405 0.481720 0.118 Uiso 1 1 calc GR . . . .
H71B H 0.152084 0.021590 0.454114 0.118 Uiso 1 1 calc GR . . . .
H71C H 0.098936 0.015744 0.518200 0.118 Uiso 1 1 calc GR . . . .
C61 C 0.6597(5) 0.1892(4) 0.0068(5) 0.077(3) Uani 1 1 d . . . . .
H61A H 0.676253 0.215216 0.045185 0.116 Uiso 1 1 calc GR . . . .
H61B H 0.699772 0.167101 0.004933 0.116 Uiso 1 1 calc GR . . . .
H61C H 0.620174 0.171965 0.024782 0.116 Uiso 1 1 calc GR . . . .
C62 C 0.4839(6) 0.2899(3) -0.1990(5) 0.067(3) Uani 1 1 d . . . . .
H62A H 0.446001 0.279050 -0.170039 0.100 Uiso 1 1 calc GR . . . .
H62B H 0.466171 0.288125 -0.258053 0.100 Uiso 1 1 calc GR . . . .
H62C H 0.496883 0.323051 -0.183600 0.100 Uiso 1 1 calc GR . . . .
C43 C -0.1325(5) 0.3039(5) 0.5068(5) 0.080(4) Uani 1 1 d . . . . .
H43A H -0.164419 0.331163 0.510781 0.120 Uiso 1 1 calc GR . . . .
H43B H -0.159595 0.278786 0.473209 0.120 Uiso 1 1 calc GR . . . .
H43C H -0.092018 0.314302 0.481714 0.120 Uiso 1 1 calc GR . . . .
C54 C 0.5804(7) 0.5871(3) 0.1754(6) 0.090(4) Uani 1 1 d . . . . .
H54A H 0.632618 0.586749 0.195386 0.134 Uiso 1 1 calc GR . . . .
H54B H 0.556755 0.605413 0.213225 0.134 Uiso 1 1 calc GR . . . .
H54C H 0.570082 0.601911 0.121219 0.134 Uiso 1 1 calc GR . . . .
C70 C -0.0770(5) 0.0929(3) 0.2196(6) 0.073(3) Uani 1 1 d . . . . .
H70A H -0.062710 0.124476 0.242863 0.109 Uiso 1 1 calc GR . . . .
H70B H -0.129687 0.090229 0.209490 0.109 Uiso 1 1 calc GR . . . .
H70C H -0.059540 0.089088 0.168023 0.109 Uiso 1 1 calc GR . . . .
C67 C -0.0470(6) -0.0323(3) 0.3237(6) 0.068(3) Uani 1 1 d . . . . .
O3 O 0.2571(5) 0.3721(3) 0.0867(5) 0.121(3) Uani 1 1 d . . . . .
C45 C -0.1668(7) 0.2894(5) 0.8027(6) 0.123(6) Uani 1 1 d . . . . .
H45A H -0.190597 0.260899 0.819508 0.184 Uiso 1 1 calc GR . . . .
H45B H -0.203461 0.312622 0.778065 0.184 Uiso 1 1 calc GR . . . .
H45C H -0.136203 0.303824 0.850453 0.184 Uiso 1 1 calc GR . . . .
C72 C -0.0899(12) -0.0786(5) 0.3159(8) 0.174(10) Uani 1 1 d . . . . .
H72A H -0.111647 -0.083015 0.364529 0.261 Uiso 1 1 calc GR . . . .
H72B H -0.057668 -0.105562 0.310944 0.261 Uiso 1 1 calc GR . . . .
H72C H -0.127974 -0.077172 0.267282 0.261 Uiso 1 1 calc GR . . . .
O4 O 0.2153(8) 0.2876(4) 0.1153(6) 0.169(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C32 1.723(6) . ?
S1 C29 1.733(7) . ?
S6 C6 1.708(7) . ?
S6 C3 1.737(7) . ?
S2 C28 1.741(7) . ?
S2 C25 1.731(7) . ?
S4 C11 1.730(6) . ?
S4 C14 1.732(7) . ?
S3 C24 1.721(7) . ?
S3 C21 1.744(7) . ?
S5 C10 1.735(7) . ?
S5 C7 1.736(7) . ?
S7 O1 1.395(7) . ?
S7 O2 1.497(8) . ?
S7 O3 1.510(9) . ?
S7 O4 1.630(11) . ?
N1 H1 0.8596 . ?
N1 C34 1.374(8) . ?
N1 C1 1.409(8) . ?
N2 H2 0.8600 . ?
N2 C19 1.420(9) . ?
N2 C16 1.365(8) . ?
C28 C29 1.411(9) . ?
C28 C27 1.382(9) . ?
C11 C10 1.439(9) . ?
C11 C12 1.408(9) . ?
C32 C33 1.413(9) . ?
C32 C31 1.398(10) . ?
C10 C9 1.372(9) . ?
C33 C34 1.378(9) . ?
C33 C64 1.547(10) . ?
C15 C46 1.480(9) . ?
C15 C14 1.431(9) . ?
C15 C16 1.415(9) . ?
C46 C51 1.374(9) . ?
C46 C47 1.398(9) . ?
C34 C35 1.453(10) . ?
C51 C50 1.421(10) . ?
C51 C52 1.516(9) . ?
C29 C30 1.376(9) . ?
C19 C18 1.420(9) . ?
C19 C20 1.429(10) . ?
C47 C48 1.395(10) . ?
C47 C53 1.480(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.390(9) . ?
C6 C7 1.401(9) . ?
C6 C5 1.400(9) . ?
C14 C13 1.416(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.288(9) . ?
C36 H36 0.9300 . ?
C36 C1 1.433(10) . ?
C36 C35 1.379(10) . ?
C16 C17 1.409(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(10) . ?
C64 C69 1.340(10) . ?
C64 C65 1.402(9) . ?
C24 C23 1.378(9) . ?
C24 C25 1.442(10) . ?
C1 C2 1.392(9) . ?
C3 C4 1.425(10) . ?
C3 C2 1.406(10) . ?
C18 H18 0.9300 . ?
C21 C20 1.398(10) . ?
C21 C22 1.388(9) . ?
C31 H31 0.9300 . ?
C31 C30 1.403(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.408(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(10) . ?
C7 C8 1.398(10) . ?
C25 C26 1.390(9) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.355(10) . ?
C8 H8 0.9300 . ?
C35 H35 0.9300 . ?
C2 C37 1.485(9) . ?
C30 H30 0.9300 . ?
C20 C55 1.473(10) . ?
C5 H5 0.9300 . ?
C22 H22 0.9300 . ?
C69 C68 1.362(11) . ?
C69 C70 1.548(11) . ?
C37 C38 1.385(10) . ?
C37 C42 1.399(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(10) . ?
C55 C60 1.406(12) . ?
C55 C56 1.396(11) . ?
C50 H50 0.9300 . ?
C50 C49 1.356(10) . ?
C49 C54 1.525(11) . ?
C60 C59 1.402(10) . ?
C60 C61 1.452(12) . ?
C12 H12 0.9300 . ?
C38 C39 1.352(11) . ?
C38 C44 1.558(14) . ?
C65 C66 1.406(13) . ?
C65 C71 1.485(12) . ?
C56 C57 1.441(11) . ?
C56 C62 1.475(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.349(14) . ?
C42 C41 1.394(11) . ?
C42 C43 1.529(12) . ?
C59 H59 0.9300 . ?
C59 C58 1.381(12) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C40 C39 1.397(15) . ?
C40 C41 1.410(14) . ?
C40 C45 1.563(13) . ?
C39 H39 0.9300 . ?
C58 C63 1.537(11) . ?
C68 H68 0.9300 . ?
C68 C67 1.403(12) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C41 H41 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.350(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C67 C72 1.487(14) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

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
C32 S1 C29 91.3(3) . . ?
C6 S6 C3 93.9(3) . . ?
C25 S2 C28 91.4(3) . . ?
C11 S4 C14 91.4(3) . . ?
C24 S3 C21 93.6(3) . . ?
C10 S5 C7 91.1(3) . . ?
O1 S7 O2 108.3(4) . . ?
O1 S7 O3 111.7(6) . . ?
O1 S7 O4 107.0(5) . . ?
O2 S7 O3 98.8(6) . . ?
O2 S7 O4 124.7(7) . . ?
O3 S7 O4 106.0(6) . . ?
C34 N1 H1 113.5 . . ?
C34 N1 C1 109.9(5) . . ?
C1 N1 H1 113.6 . . ?
C19 N2 H2 126.4 . . ?
C16 N2 H2 126.4 . . ?
C16 N2 C19 107.2(6) . . ?
C29 C28 S2 118.8(5) . . ?
C27 C28 S2 110.8(5) . . ?
C27 C28 C29 130.4(7) . . ?
C10 C11 S4 121.6(5) . . ?
C12 C11 S4 109.6(5) . . ?
C12 C11 C10 128.9(6) . . ?
C33 C32 S1 120.9(5) . . ?
C31 C32 S1 111.4(5) . . ?
C31 C32 C33 127.7(6) . . ?
C11 C10 S5 117.7(5) . . ?
C9 C10 S5 110.8(5) . . ?
C9 C10 C11 131.5(6) . . ?
C32 C33 C64 116.7(6) . . ?
C34 C33 C32 125.4(6) . . ?
C34 C33 C64 117.9(6) . . ?
C14 C15 C46 117.5(6) . . ?
C16 C15 C46 119.2(6) . . ?
C16 C15 C14 123.3(6) . . ?
C51 C46 C15 119.3(6) . . ?
C51 C46 C47 121.5(6) . . ?
C47 C46 C15 119.1(6) . . ?
N1 C34 C33 126.5(6) . . ?
N1 C34 C35 107.5(6) . . ?
C33 C34 C35 126.0(6) . . ?
C46 C51 C50 117.4(6) . . ?
C46 C51 C52 121.9(7) . . ?
C50 C51 C52 120.1(7) . . ?
C28 C29 S1 121.2(5) . . ?
C30 C29 S1 111.7(5) . . ?
C30 C29 C28 127.0(7) . . ?
N2 C19 C20 126.7(6) . . ?
C18 C19 N2 107.7(6) . . ?
C18 C19 C20 125.5(7) . . ?
C46 C47 C53 121.5(6) . . ?
C48 C47 C46 117.9(6) . . ?
C48 C47 C53 120.6(7) . . ?
C28 C27 H27 123.1 . . ?
C28 C27 C26 113.8(6) . . ?
C26 C27 H27 123.1 . . ?
C7 C6 S6 120.4(5) . . ?
C5 C6 S6 110.4(5) . . ?
C5 C6 C7 129.2(6) . . ?
C15 C14 S4 119.0(5) . . ?
C13 C14 S4 109.0(5) . . ?
C13 C14 C15 131.9(6) . . ?
C14 C13 H13 122.5 . . ?
C12 C13 C14 115.0(7) . . ?
C12 C13 H13 122.5 . . ?
C1 C36 H36 125.5 . . ?
C35 C36 H36 125.5 . . ?
C35 C36 C1 109.1(7) . . ?
N2 C16 C15 124.5(6) . . ?
N2 C16 C17 109.2(6) . . ?
C17 C16 C15 126.3(6) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 C16 108.5(6) . . ?
C18 C17 H17 125.8 . . ?
C69 C64 C33 120.0(6) . . ?
C69 C64 C65 122.8(7) . . ?
C65 C64 C33 117.1(6) . . ?
C23 C24 S3 109.8(5) . . ?
C23 C24 C25 129.5(6) . . ?
C25 C24 S3 120.6(5) . . ?
N1 C1 C36 106.3(6) . . ?
C2 C1 N1 126.5(6) . . ?
C2 C1 C36 127.0(7) . . ?
C4 C3 S6 108.6(5) . . ?
C2 C3 S6 125.4(5) . . ?
C2 C3 C4 125.9(6) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 C19 107.3(6) . . ?
C17 C18 H18 126.3 . . ?
C20 C21 S3 125.3(5) . . ?
C22 C21 S3 108.9(5) . . ?
C22 C21 C20 125.5(6) . . ?
C32 C31 H31 123.8 . . ?
C32 C31 C30 112.5(6) . . ?
C30 C31 H31 123.8 . . ?
C24 C23 H23 123.0 . . ?
C24 C23 C22 114.0(6) . . ?
C22 C23 H23 123.0 . . ?
C3 C4 H4 123.3 . . ?
C5 C4 C3 113.4(6) . . ?
C5 C4 H4 123.3 . . ?
C6 C7 S5 119.8(5) . . ?
C8 C7 S5 110.4(5) . . ?
C8 C7 C6 129.8(6) . . ?
C24 C25 S2 118.5(5) . . ?
C26 C25 S2 111.4(5) . . ?
C26 C25 C24 130.1(6) . . ?
C27 C26 C25 112.6(6) . . ?
C27 C26 H26 123.7 . . ?
C25 C26 H26 123.7 . . ?
C10 C9 H9 122.7 . . ?
C8 C9 C10 114.5(6) . . ?
C8 C9 H9 122.7 . . ?
C7 C8 H8 123.4 . . ?
C9 C8 C7 113.3(6) . . ?
C9 C8 H8 123.4 . . ?
C34 C35 H35 126.4 . . ?
C36 C35 C34 107.3(7) . . ?
C36 C35 H35 126.4 . . ?
C1 C2 C3 124.2(6) . . ?
C1 C2 C37 118.7(6) . . ?
C3 C2 C37 117.1(6) . . ?
C29 C30 C31 112.8(6) . . ?
C29 C30 H30 123.6 . . ?
C31 C30 H30 123.6 . . ?
C19 C20 C55 117.1(7) . . ?
C21 C20 C19 123.6(6) . . ?
C21 C20 C55 119.2(6) . . ?
C6 C5 H5 123.2 . . ?
C4 C5 C6 113.6(7) . . ?
C4 C5 H5 123.2 . . ?
C21 C22 C23 113.6(6) . . ?
C21 C22 H22 123.2 . . ?
C23 C22 H22 123.2 . . ?
C64 C69 C68 119.4(7) . . ?
C64 C69 C70 122.7(7) . . ?
C68 C69 C70 117.8(7) . . ?
C38 C37 C2 120.6(7) . . ?
C38 C37 C42 119.2(7) . . ?
C42 C37 C2 120.0(6) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.6(6) . . ?
C49 C48 H48 118.7 . . ?
C60 C55 C20 120.0(7) . . ?
C56 C55 C20 117.9(8) . . ?
C56 C55 C60 122.0(7) . . ?
C51 C50 H50 118.5 . . ?
C49 C50 C51 123.1(7) . . ?
C49 C50 H50 118.5 . . ?
C48 C49 C54 120.9(7) . . ?
C50 C49 C48 117.3(6) . . ?
C50 C49 C54 121.7(7) . . ?
C55 C60 C61 124.0(7) . . ?
C59 C60 C55 116.5(7) . . ?
C59 C60 C61 119.5(8) . . ?
C11 C12 H12 122.6 . . ?
C13 C12 C11 114.9(6) . . ?
C13 C12 H12 122.6 . . ?
C37 C38 C44 118.3(7) . . ?
C39 C38 C37 123.7(10) . . ?
C39 C38 C44 117.9(8) . . ?
C64 C65 C66 113.4(7) . . ?
C64 C65 C71 123.7(8) . . ?
C66 C65 C71 122.6(8) . . ?
C55 C56 C57 117.0(9) . . ?
C55 C56 C62 122.6(7) . . ?
C57 C56 C62 120.4(7) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.4(8) . . ?
C58 C57 H57 118.8 . . ?
C37 C42 C43 123.0(7) . . ?
C41 C42 C37 118.9(8) . . ?
C41 C42 C43 118.0(9) . . ?
C60 C59 H59 118.1 . . ?
C58 C59 C60 123.8(9) . . ?
C58 C59 H59 118.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C40 C41 121.5(8) . . ?
C39 C40 C45 124.1(9) . . ?
C41 C40 C45 114.4(11) . . ?
C38 C39 C40 117.1(9) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 H39 121.4 . . ?
C57 C58 C59 118.2(8) . . ?
C57 C58 C63 121.5(9) . . ?
C59 C58 C63 120.3(10) . . ?
C69 C68 H68 118.5 . . ?
C69 C68 C67 122.9(8) . . ?
C67 C68 H68 118.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C42 C41 C40 119.2(10) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C65 C66 H66 116.7 . . ?
C67 C66 C65 126.7(8) . . ?
C67 C66 H66 116.7 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C67 C72 119.4(11) . . ?
C66 C67 C68 114.1(8) . . ?
C66 C67 C72 125.5(10) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
S1 C32 C33 C34 165.9(5) . . . . ?
S1 C32 C33 C64 -13.5(8) . . . . ?
S1 C32 C31 C30 0.9(8) . . . . ?
S1 C29 C30 C31 5.2(8) . . . . ?
S6 C6 C7 S5 -10.1(8) . . . . ?
S6 C6 C7 C8 171.4(6) . . . . ?
S6 C6 C5 C4 2.8(8) . . . . ?
S6 C3 C4 C5 2.3(8) . . . . ?
S6 C3 C2 C1 -4.2(10) . . . . ?
S6 C3 C2 C37 179.4(5) . . . . ?
S2 C28 C29 S1 -178.2(3) . . . . ?
S2 C28 C29 C30 4.0(9) . . . . ?
S2 C28 C27 C26 0.6(7) . . . . ?
S2 C25 C26 C27 -0.6(7) . . . . ?
S4 C11 C10 S5 -179.9(4) . . . . ?
S4 C11 C10 C9 1.1(10) . . . . ?
S4 C11 C12 C13 -1.6(7) . . . . ?
S4 C14 C13 C12 4.4(7) . . . . ?
S3 C24 C23 C22 -2.5(8) . . . . ?
S3 C24 C25 S2 6.8(7) . . . . ?
S3 C24 C25 C26 -175.6(6) . . . . ?
S3 C21 C20 C19 -1.9(10) . . . . ?
S3 C21 C20 C55 177.3(6) . . . . ?
S3 C21 C22 C23 -0.9(8) . . . . ?
S5 C10 C9 C8 1.0(8) . . . . ?
S5 C7 C8 C9 1.2(7) . . . . ?
N1 C34 C35 C36 0.7(7) . . . . ?
N1 C1 C2 C3 11.9(10) . . . . ?
N1 C1 C2 C37 -171.8(6) . . . . ?
N2 C19 C18 C17 -1.2(8) . . . . ?
N2 C19 C20 C21 -7.6(12) . . . . ?
N2 C19 C20 C55 173.2(7) . . . . ?
N2 C16 C17 C18 -4.0(8) . . . . ?
C28 S2 C25 C24 178.8(5) . . . . ?
C28 S2 C25 C26 0.8(5) . . . . ?
C28 C29 C30 C31 -176.8(6) . . . . ?
C28 C27 C26 C25 0.0(8) . . . . ?
C11 S4 C14 C15 178.1(5) . . . . ?
C11 S4 C14 C13 -4.3(5) . . . . ?
C11 C10 C9 C8 180.0(7) . . . . ?
C32 S1 C29 C28 177.9(5) . . . . ?
C32 S1 C29 C30 -4.0(5) . . . . ?
C32 C33 C34 N1 -9.7(10) . . . . ?
C32 C33 C34 C35 167.1(6) . . . . ?
C32 C33 C64 C69 -84.5(9) . . . . ?
C32 C33 C64 C65 97.7(7) . . . . ?
C32 C31 C30 C29 -3.9(9) . . . . ?
C10 S5 C7 C6 -179.4(6) . . . . ?
C10 S5 C7 C8 -0.6(5) . . . . ?
C10 C11 C12 C13 -179.5(6) . . . . ?
C10 C9 C8 C7 -1.4(9) . . . . ?
C33 C32 C31 C30 -177.8(6) . . . . ?
C33 C34 C35 C36 -176.6(6) . . . . ?
C33 C64 C69 C68 -176.9(8) . . . . ?
C33 C64 C69 C70 3.8(12) . . . . ?
C33 C64 C65 C66 171.3(7) . . . . ?
C33 C64 C65 C71 -3.2(12) . . . . ?
C15 C46 C51 C50 -179.1(6) . . . . ?
C15 C46 C51 C52 10.0(11) . . . . ?
C15 C46 C47 C48 174.7(7) . . . . ?
C15 C46 C47 C53 -3.5(11) . . . . ?
C15 C14 C13 C12 -178.4(7) . . . . ?
C15 C16 C17 C18 178.8(7) . . . . ?
C46 C15 C14 S4 11.8(8) . . . . ?
C46 C15 C14 C13 -165.2(7) . . . . ?
C46 C15 C16 N2 -165.4(6) . . . . ?
C46 C15 C16 C17 11.5(10) . . . . ?
C46 C51 C50 C49 5.4(11) . . . . ?
C46 C47 C48 C49 4.0(12) . . . . ?
C34 N1 C1 C36 0.1(7) . . . . ?
C34 N1 C1 C2 -175.2(6) . . . . ?
C34 C33 C64 C69 96.1(8) . . . . ?
C34 C33 C64 C65 -81.7(8) . . . . ?
C51 C46 C47 C48 -0.9(11) . . . . ?
C51 C46 C47 C53 -179.2(8) . . . . ?
C51 C50 C49 C48 -2.6(12) . . . . ?
C51 C50 C49 C54 174.2(9) . . . . ?
C29 S1 C32 C33 -179.5(5) . . . . ?
C29 S1 C32 C31 1.7(5) . . . . ?
C29 C28 C27 C26 178.1(6) . . . . ?
C19 N2 C16 C15 -179.5(6) . . . . ?
C19 N2 C16 C17 3.2(8) . . . . ?
C19 C20 C55 C60 104.5(9) . . . . ?
C19 C20 C55 C56 -78.2(9) . . . . ?
C47 C46 C51 C50 -3.5(11) . . . . ?
C47 C46 C51 C52 -174.4(7) . . . . ?
C47 C48 C49 C50 -2.2(12) . . . . ?
C47 C48 C49 C54 -179.0(9) . . . . ?
C27 C28 C29 S1 4.6(10) . . . . ?
C27 C28 C29 C30 -173.2(7) . . . . ?
C6 S6 C3 C4 -0.6(5) . . . . ?
C6 S6 C3 C2 175.3(6) . . . . ?
C6 C7 C8 C9 179.9(6) . . . . ?
C14 S4 C11 C10 -178.5(5) . . . . ?
C14 S4 C11 C12 3.4(5) . . . . ?
C14 C15 C46 C51 -94.8(8) . . . . ?
C14 C15 C46 C47 89.4(8) . . . . ?
C14 C15 C16 N2 15.9(10) . . . . ?
C14 C15 C16 C17 -167.3(7) . . . . ?
C14 C13 C12 C11 -1.8(9) . . . . ?
C36 C1 C2 C3 -162.5(7) . . . . ?
C36 C1 C2 C37 13.8(10) . . . . ?
C16 N2 C19 C18 -1.3(8) . . . . ?
C16 N2 C19 C20 174.7(7) . . . . ?
C16 C15 C46 C51 86.4(9) . . . . ?
C16 C15 C46 C47 -89.4(8) . . . . ?
C16 C15 C14 S4 -169.5(5) . . . . ?
C16 C15 C14 C13 13.5(11) . . . . ?
C16 C17 C18 C19 3.1(8) . . . . ?
C64 C33 C34 N1 169.7(6) . . . . ?
C64 C33 C34 C35 -13.5(10) . . . . ?
C64 C69 C68 C67 3.1(15) . . . . ?
C64 C65 C66 C67 9.5(16) . . . . ?
C24 S3 C21 C20 -174.1(6) . . . . ?
C24 S3 C21 C22 -0.5(5) . . . . ?
C24 C23 C22 C21 2.3(9) . . . . ?
C24 C25 C26 C27 -178.3(6) . . . . ?
C1 N1 C34 C33 176.8(6) . . . . ?
C1 N1 C34 C35 -0.5(7) . . . . ?
C1 C36 C35 C34 -0.6(8) . . . . ?
C1 C2 C37 C38 79.4(9) . . . . ?
C1 C2 C37 C42 -96.7(9) . . . . ?
C3 S6 C6 C7 177.1(6) . . . . ?
C3 S6 C6 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 -3.3(9) . . . . ?
C3 C2 C37 C38 -104.0(8) . . . . ?
C3 C2 C37 C42 79.9(9) . . . . ?
C18 C19 C20 C21 167.6(7) . . . . ?
C18 C19 C20 C55 -11.5(11) . . . . ?
C21 S3 C24 C23 1.7(5) . . . . ?
C21 S3 C24 C25 -176.5(5) . . . . ?
C21 C20 C55 C60 -74.7(9) . . . . ?
C21 C20 C55 C56 102.6(9) . . . . ?
C31 C32 C33 C34 -15.5(11) . . . . ?
C31 C32 C33 C64 165.1(6) . . . . ?
C23 C24 C25 S2 -170.9(6) . . . . ?
C23 C24 C25 C26 6.6(12) . . . . ?
C4 C3 C2 C1 171.0(7) . . . . ?
C4 C3 C2 C37 -5.4(10) . . . . ?
C7 S5 C10 C11 -179.4(5) . . . . ?
C7 S5 C10 C9 -0.2(5) . . . . ?
C7 C6 C5 C4 -175.4(7) . . . . ?
C25 S2 C28 C29 -178.6(5) . . . . ?
C25 S2 C28 C27 -0.8(5) . . . . ?
C25 C24 C23 C22 175.4(7) . . . . ?
C35 C36 C1 N1 0.3(7) . . . . ?
C35 C36 C1 C2 175.6(6) . . . . ?
C2 C3 C4 C5 -173.6(7) . . . . ?
C2 C37 C38 C39 180.0(7) . . . . ?
C2 C37 C38 C44 1.3(11) . . . . ?
C2 C37 C42 C41 178.3(7) . . . . ?
C2 C37 C42 C43 -1.3(13) . . . . ?
C20 C19 C18 C17 -177.2(7) . . . . ?
C20 C21 C22 C23 172.8(7) . . . . ?
C20 C55 C60 C59 173.7(7) . . . . ?
C20 C55 C60 C61 -4.6(12) . . . . ?
C20 C55 C56 C57 -175.2(7) . . . . ?
C20 C55 C56 C62 4.1(11) . . . . ?
C5 C6 C7 S5 167.9(6) . . . . ?
C5 C6 C7 C8 -10.6(12) . . . . ?
C22 C21 C20 C19 -174.6(7) . . . . ?
C22 C21 C20 C55 4.6(11) . . . . ?
C69 C64 C65 C66 -6.4(12) . . . . ?
C69 C64 C65 C71 179.1(9) . . . . ?
C69 C68 C67 C66 -0.6(16) . . . . ?
C69 C68 C67 C72 168.5(12) . . . . ?
C37 C38 C39 C40 0.9(12) . . . . ?
C37 C42 C41 C40 2.3(13) . . . . ?
C55 C60 C59 C58 2.8(12) . . . . ?
C55 C56 C57 C58 0.3(12) . . . . ?
C60 C55 C56 C57 2.0(11) . . . . ?
C60 C55 C56 C62 -178.7(8) . . . . ?
C60 C59 C58 C57 -0.6(13) . . . . ?
C60 C59 C58 C63 178.4(8) . . . . ?
C12 C11 C10 S5 -2.2(9) . . . . ?
C12 C11 C10 C9 178.8(7) . . . . ?
C38 C37 C42 C41 2.1(12) . . . . ?
C38 C37 C42 C43 -177.4(9) . . . . ?
C65 C64 C69 C68 0.8(13) . . . . ?
C65 C64 C69 C70 -178.5(8) . . . . ?
C65 C66 C67 C68 -6.2(17) . . . . ?
C65 C66 C67 C72 -174.5(13) . . . . ?
C56 C55 C60 C59 -3.4(11) . . . . ?
C56 C55 C60 C61 178.3(8) . . . . ?
C56 C57 C58 C59 -1.0(13) . . . . ?
C56 C57 C58 C63 180.0(7) . . . . ?
C42 C37 C38 C39 -3.9(12) . . . . ?
C42 C37 C38 C44 177.4(8) . . . . ?
C52 C51 C50 C49 176.5(7) . . . . ?
C39 C40 C41 C42 -5.4(13) . . . . ?
C53 C47 C48 C49 -177.8(8) . . . . ?
C41 C40 C39 C38 3.7(12) . . . . ?
C44 C38 C39 C40 179.6(8) . . . . ?
C71 C65 C66 C67 -175.9(11) . . . . ?
C61 C60 C59 C58 -178.8(9) . . . . ?
C62 C56 C57 C58 -179.0(9) . . . . ?
C43 C42 C41 C40 -178.1(9) . . . . ?
C70 C69 C68 C67 -177.5(10) . . . . ?
C45 C40 C39 C38 -176.5(8) . . . . ?
C45 C40 C41 C42 174.9(8) . . . . ?

_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 -0.143 0.000 -0.723 1380.1 464.0 ?
2 0.078 0.500 -0.011 1380.1 464.0 ?

_shelx_SHELXL_version_number     2016/4
_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_tkc_octa_acid_0m
_database_code_depnum_ccdc_archive 'CCDC 1857152'
loop_
_audit_author_name
_audit_author_address
'Arindam Ghosh'
;NISER
India
;
_audit_update_record             
;
2018-07-20 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C72 H62 N2 S6), 6(Cl O4), 8(C2 H3 N)'
_chemical_formula_sum            'C232 H210 Cl6 N14 O24 S18'
_chemical_formula_weight         4367.91
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.477(3)
_cell_length_b                   17.107(3)
_cell_length_c                   24.756(5)
_cell_angle_alpha                81.890(12)
_cell_angle_beta                 79.104(12)
_cell_angle_gamma                76.504(12)
_cell_volume                     5823.8(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.6673.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1448
_diffrn_reflns_av_unetI/netI     0.1770
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64746
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.480
_diffrn_reflns_theta_min         1.230
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10387
_reflns_number_total             21219
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.663
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1352
_refine_ls_number_reflns         21219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N00G(H00G), N00I(H00I), C1AA(H1AA), C3(H3), C015(H015), C11(H11),
 C7(H7), C6(H6), C01H(H01H), C10(H10), C01P(H01P), C01Q(H01Q), C01T(H01T),
 C01V(H01V), C01X(H01X), C01Y(H01Y), C025(H025), C16(H16), C02B(H02E), C15(H15),
  C02D(H02D), C02J(H02J), C02K(H02K), C02L(H02L), C02O(H02O), C20(H20),
 C31(H31), C02X(H02X), C29(H29), C031(H031), C032(H032), C033(H033), C039(H039),
  C03B(H03Q), C03G(H03U), C03I(H03J)
2.b Idealised Me refined as rotating group:
 C02I(H02A,H02B,H02C), C33(H33A,H33B,H33C), C030(H03N,H03O,H03P), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C03A(H03A,H03B,H03C), C03C(H03R,H03S,H03T),
 C03E(H03D,H03E,H03F), C03H(H03G,H03H,H03I), C34(H34A,H34B,H34C), C03M(H03K,
 H03L,H03M), C03N(H03V,H03W,H03X), C03Q(H0AA,H,HA), C03R(H03Y,HB,HC), C24(H24A,
 H24B,H24C), C35(H35A,H35B,H35C), C03U(H03Z,HD,HE), C03X(H03,HF,HG), C040(H04A,
 H04B,H04C), C041(H04G,H04H,H04I), C1(H1A,H1B,H1C), C045(H04D,H04E,H04F)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.85239(9) 0.46175(7) 0.44072(5) 0.0273(3) Uani 1 1 d . . . . .
S002 S 0.26434(10) 0.10155(8) 0.37216(6) 0.0304(3) Uani 1 1 d . . . . .
S003 S 0.35128(10) -0.08776(8) 0.50140(6) 0.0318(3) Uani 1 1 d . . . . .
S2 S 0.62390(9) 0.35137(8) 0.53786(6) 0.0315(3) Uani 1 1 d . . . . .
S005 S 0.33563(10) 0.46687(8) -0.08664(6) 0.0324(3) Uani 1 1 d . . . . .
S1S S 0.63081(10) 0.22140(8) 0.39774(6) 0.0330(4) Uani 1 1 d . . . . .
S007 S 0.10561(10) 0.20626(8) 0.02526(6) 0.0348(4) Uani 1 1 d . . . . .
S008 S 0.13720(10) 0.58866(8) -0.05373(6) 0.0368(4) Uani 1 1 d . . . . .
S3 S 0.48962(10) 0.25294(8) 0.61975(6) 0.0365(4) Uani 1 1 d . . . . .
Cl0A Cl 0.38989(12) 0.32255(9) 0.07711(6) 0.0448(4) Uani 1 1 d . . . . .
Cl1A Cl 0.35869(12) 0.32391(10) 0.47373(6) 0.0521(4) Uani 1 1 d . . . . .
Cl1 Cl 0.96926(13) 0.13498(11) 0.65826(8) 0.0660(5) Uani 1 1 d . . . . .
N1 N 0.2789(3) 0.2811(2) 0.64381(16) 0.0264(10) Uani 1 1 d . . . . .
H1 H 0.3247 0.2989 0.6218 0.032 Uiso 1 1 calc R . . . .
N00G N 0.4787(3) 0.2782(2) 0.32883(16) 0.0264(10) Uani 1 1 d . . . . .
H00G H 0.4890 0.2491 0.3592 0.032 Uiso 1 1 calc R . . . .
N00I N 0.3899(3) 0.2933(2) -0.06035(17) 0.0296(10) Uani 1 1 d . . . . .
H00I H 0.3487 0.3344 -0.0479 0.036 Uiso 1 1 calc R . . . .
O00J O 0.3712(4) 0.3565(3) 0.12912(16) 0.0646(14) Uani 1 1 d . . . . .
O00K O 0.3947(4) 0.3864(3) 0.03354(16) 0.0728(15) Uani 1 1 d . . . . .
C27 C 0.9596(4) 0.5715(3) 0.3624(2) 0.0234(12) Uani 1 1 d . . . . .
O2 O 0.8889(3) 0.1026(3) 0.6534(2) 0.0767(16) Uani 1 1 d . . . . .
C1AA C 0.6961(3) 0.5529(3) 0.4123(2) 0.0266(12) Uani 1 1 d . . . . .
H1AA H 0.6536 0.5926 0.3943 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8517(3) 0.5995(3) 0.3712(2) 0.0247(12) Uani 1 1 d . . . . .
C13 C 0.3760(4) 0.1510(3) 0.6805(2) 0.0258(12) Uani 1 1 d . . . . .
O0AA O 0.3757(4) 0.2623(3) 0.43729(18) 0.0723(15) Uani 1 1 d . . . . .
C5 C 0.7361(4) 0.3713(3) 0.5111(2) 0.0250(12) Uani 1 1 d . . . . .
C0AA C 0.7965(3) 0.5486(3) 0.40322(19) 0.0225(11) Uani 1 1 d . . . . .
O00T O 0.3135(4) 0.2840(3) 0.0736(2) 0.0732(15) Uani 1 1 d . . . . .
C00U C 0.2569(3) -0.1360(3) 0.52826(19) 0.0238(12) Uani 1 1 d . . . . .
C00V C 0.6453(4) 0.4255(3) 0.2873(2) 0.0267(12) Uani 1 1 d . . . . .
C14 C 0.2904(4) 0.2067(3) 0.6752(2) 0.0248(12) Uani 1 1 d . . . . .
C18 C 0.3690(3) 0.0701(3) 0.7132(2) 0.0242(12) Uani 1 1 d . . . . .
O4 O 0.9750(3) 0.2056(3) 0.6205(2) 0.0769(16) Uani 1 1 d . . . . .
C8 C 0.6730(4) 0.2685(3) 0.5804(2) 0.0247(12) Uani 1 1 d . . . . .
C010 C 0.2635(4) 0.2359(3) 0.2807(2) 0.0296(13) Uani 1 1 d . . . . .
C011 C 0.6092(4) 0.3538(3) 0.3185(2) 0.0269(12) Uani 1 1 d . . . . .
C012 C 0.3745(4) 0.2151(3) -0.0546(2) 0.0290(13) Uani 1 1 d . . . . .
C3 C 0.6673(4) 0.4933(3) 0.4501(2) 0.0258(12) Uani 1 1 d . . . . .
H3 H 0.6032 0.4896 0.4611 0.031 Uiso 1 1 calc R . . . .
C014 C 0.6625(4) 0.3065(3) 0.3583(2) 0.0259(12) Uani 1 1 d . . . . .
C015 C 0.4356(4) 0.1145(3) 0.3786(2) 0.0287(12) Uani 1 1 d . . . . .
H015 H 0.4941 0.1308 0.3719 0.034 Uiso 1 1 calc R . . . .
C17 C 0.1858(4) 0.3221(3) 0.6523(2) 0.0255(12) Uani 1 1 d . . . . .
C4 C 0.7440(4) 0.4380(3) 0.4706(2) 0.0266(12) Uani 1 1 d . . . . .
C11 C 0.5574(4) 0.1135(3) 0.6673(2) 0.0289(13) Uani 1 1 d . . . . .
H11 H 0.5624 0.0626 0.6870 0.035 Uiso 1 1 calc R . . . .
C12 C 0.4679(4) 0.1645(3) 0.6588(2) 0.0246(12) Uani 1 1 d . . . . .
O01A O 0.4791(4) 0.2650(3) 0.0707(2) 0.0822(16) Uani 1 1 d . . . . .
C7 C 0.7720(4) 0.2566(3) 0.5726(2) 0.0295(13) Uani 1 1 d . . . . .
H7 H 0.8110 0.2148 0.5915 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8074(4) 0.3136(3) 0.5338(2) 0.0286(13) Uani 1 1 d . . . . .
H6 H 0.8727 0.3134 0.5238 0.034 Uiso 1 1 calc R . . . .
C01D C 0.7302(4) 0.2004(3) 0.4298(2) 0.0304(13) Uani 1 1 d . . . . .
C01E C 0.7231(4) 0.4152(3) 0.2435(2) 0.0302(13) Uani 1 1 d . . . . .
C01F C 0.2906(4) 0.1018(3) -0.0238(2) 0.0324(13) Uani 1 1 d . . . . .
C01G C 0.4807(4) 0.2952(3) -0.0888(2) 0.0298(13) Uani 1 1 d . . . . .
C01H C 0.1787(4) -0.1037(3) 0.5008(2) 0.0316(13) Uani 1 1 d . . . . .
H01H H 0.1219 -0.1227 0.5087 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6117(4) 0.2211(3) 0.6148(2) 0.0263(12) Uani 1 1 d . . . . .
C01J C 0.5295(4) 0.3371(3) 0.3027(2) 0.0283(12) Uani 1 1 d . . . . .
C01K C 0.3471(4) 0.2202(3) 0.31157(19) 0.0251(12) Uani 1 1 d . . . . .
C01L C 0.5170(4) 0.3661(3) -0.1057(2) 0.0279(12) Uani 1 1 d . . . . .
C10 C 0.6366(4) 0.1457(3) 0.6439(2) 0.0265(12) Uani 1 1 d . . . . .
H10 H 0.6996 0.1198 0.6473 0.032 Uiso 1 1 calc R . . . .
C01N C 0.3249(4) 0.0366(3) 0.4201(2) 0.0251(12) Uani 1 1 d . . . . .
C32 C 1.0106(4) 0.5816(3) 0.4027(2) 0.0328(13) Uani 1 1 d . . . . .
C01P C 0.4169(4) 0.3321(3) 0.2519(2) 0.0290(13) Uani 1 1 d . . . . .
H01P H 0.3787 0.3432 0.2243 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.4894(4) 0.3689(3) 0.2546(2) 0.0300(13) Uani 1 1 d . . . . .
H01Q H 0.5094 0.4090 0.2287 0.036 Uiso 1 1 calc R . . . .
C01R C 0.2849(4) -0.0232(3) 0.4553(2) 0.0278(12) Uani 1 1 d . . . . .
C01S C 0.6226(4) 0.3545(3) -0.1270(2) 0.0283(12) Uani 1 1 d . . . . .
C01T C 0.4171(4) 0.0507(3) 0.4159(2) 0.0307(13) Uani 1 1 d . . . . .
H01T H 0.4622 0.0195 0.4368 0.037 Uiso 1 1 calc R . . . .
C01U C 0.4096(4) 0.2741(3) 0.2983(2) 0.0268(12) Uani 1 1 d . . . . .
C01V C 0.7878(4) 0.2582(3) 0.4091(2) 0.0292(12) Uani 1 1 d . . . . .
H01V H 0.8460 0.2566 0.4204 0.035 Uiso 1 1 calc R . . . .
C28 C 1.0059(4) 0.5370(3) 0.3135(2) 0.0320(13) Uani 1 1 d . . . . .
C01X C 0.7488(4) 0.3165(3) 0.3709(2) 0.0292(13) Uani 1 1 d . . . . .
H01X H 0.7776 0.3593 0.3546 0.035 Uiso 1 1 calc R . . . .
C01Y C 0.7532(4) 0.4849(3) 0.2157(2) 0.0339(14) Uani 1 1 d . . . . .
H01Y H 0.8047 0.4791 0.1867 0.041 Uiso 1 1 calc R . . . .
C01Z C 0.4601(4) 0.1677(3) -0.0797(2) 0.0326(13) Uani 1 1 d . . . . .
H01Z H 0.472(4) 0.114(3) -0.081(2) 0.039 Uiso 1 1 d R . . . .
C020 C 0.5995(4) 0.5031(3) 0.3023(2) 0.0286(12) Uani 1 1 d . . . . .
C021 C 0.2894(4) 0.1913(3) -0.0300(2) 0.0290(12) Uani 1 1 d . . . . .
C22 C 0.3914(4) 0.0570(3) 0.7669(2) 0.0313(13) Uani 1 1 d . . . . .
C023 C 0.4598(4) 0.4442(3) -0.1034(2) 0.0293(13) Uani 1 1 d . . . . .
C024 C 0.6856(4) 0.3546(3) -0.0914(2) 0.0340(14) Uani 1 1 d . . . . .
C025 C 0.2192(4) 0.7081(3) -0.0889(2) 0.0331(14) Uani 1 1 d . . . . .
H025 H 0.2655 0.7381 -0.1042 0.040 Uiso 1 1 calc R . . . .
C16 C 0.1329(4) 0.2711(3) 0.6907(2) 0.0290(13) Uani 1 1 d . . . . .
H16 H 0.0671 0.2828 0.7038 0.035 Uiso 1 1 calc R . . . .
C027 C 0.3585(4) 0.1527(3) 0.3515(2) 0.0259(12) Uani 1 1 d . . . . .
C19 C 0.3419(4) 0.0116(3) 0.6904(2) 0.0325(13) Uani 1 1 d . . . . .
C029 C 0.0299(4) 0.3007(3) 0.0260(2) 0.0306(13) Uani 1 1 d . . . . .
C02A C 0.0681(4) 0.6856(3) -0.0500(2) 0.0304(13) Uani 1 1 d . . . . .
C02B C 0.4927(4) 0.5176(3) -0.1157(2) 0.0318(13) Uani 1 1 d . . . . .
H02E H 0.5574 0.5191 -0.1263 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1971(4) 0.2021(3) 0.7044(2) 0.0357(14) Uani 1 1 d . . . . .
H15 H 0.1820 0.1589 0.7290 0.043 Uiso 1 1 calc R . . . .
C02D C 0.6335(4) 0.5693(3) 0.2729(2) 0.0316(13) Uani 1 1 d . . . . .
H02D H 0.6040 0.6208 0.2829 0.038 Uiso 1 1 calc R . . . .
C02E C 0.1753(4) 0.2823(3) 0.3027(2) 0.0373(15) Uani 1 1 d . . . . .
C02F C 0.3291(4) 0.5700(3) -0.0946(2) 0.0299(13) Uani 1 1 d . . . . .
C02G C 0.2013(4) 0.2444(3) -0.0134(2) 0.0319(13) Uani 1 1 d . . . . .
C02H C 0.5244(4) 0.2149(3) -0.1004(2) 0.0369(15) Uani 1 1 d . . . . .
H02H H 0.582(4) 0.202(3) -0.120(2) 0.044 Uiso 1 1 d R . . . .
C02I C 0.5143(4) 0.5154(3) 0.3475(2) 0.0402(15) Uani 1 1 d . . . . .
H02A H 0.4593 0.5060 0.3351 0.060 Uiso 1 1 calc GR . . . .
H02B H 0.5011 0.5699 0.3571 0.060 Uiso 1 1 calc GR . . . .
H02C H 0.5279 0.4784 0.3794 0.060 Uiso 1 1 calc GR . . . .
C02J C 0.1243(4) 0.7429(3) -0.0712(2) 0.0332(14) Uani 1 1 d . . . . .
H02J H 0.1001 0.7984 -0.0730 0.040 Uiso 1 1 calc R . . . .
C02K C 0.1934(4) -0.0411(3) 0.4610(2) 0.0345(14) Uani 1 1 d . . . . .
H02K H 0.1470 -0.0132 0.4398 0.041 Uiso 1 1 calc R . . . .
C02L C 0.4206(4) 0.5867(3) -0.1106(2) 0.0343(14) Uani 1 1 d . . . . .
H02L H 0.4322 0.6387 -0.1172 0.041 Uiso 1 1 calc R . . . .
C02M C 0.2777(4) 0.2044(3) 0.2293(2) 0.0363(14) Uani 1 1 d . . . . .
C02N C 0.7092(4) 0.5609(3) 0.2300(2) 0.0337(14) Uani 1 1 d . . . . .
C02O C 0.7846(4) 0.3366(3) -0.1110(3) 0.0413(15) Uani 1 1 d . . . . .
H02O H 0.8277 0.3340 -0.0870 0.050 Uiso 1 1 calc R . . . .
C20 C 0.3394(4) -0.0629(3) 0.7216(3) 0.0405(15) Uani 1 1 d . . . . .
H20 H 0.3219 -0.1031 0.7066 0.049 Uiso 1 1 calc R . . . .
C02Q C 0.2395(4) 0.6243(3) -0.0820(2) 0.0290(13) Uani 1 1 d . . . . .
C33 C 0.9626(4) 0.6197(3) 0.4547(2) 0.0417(15) Uani 1 1 d . . . . .
H33A H 0.9743 0.6732 0.4520 0.063 Uiso 1 1 calc GR . . . .
H33B H 0.9883 0.5878 0.4857 0.063 Uiso 1 1 calc GR . . . .
H33C H 0.8946 0.6225 0.4597 0.063 Uiso 1 1 calc GR . . . .
C31 C 1.1107(4) 0.5563(3) 0.3924(3) 0.0419(15) Uani 1 1 d . . . . .
H31 H 1.1460 0.5598 0.4194 0.050 Uiso 1 1 calc R . . . .
C21 C 0.3624(4) -0.0782(3) 0.7748(3) 0.0446(16) Uani 1 1 d . . . . .
C02U C 0.3343(4) 0.0510(3) 0.0173(2) 0.0394(15) Uani 1 1 d . . . . .
C02V C 0.6571(4) 0.3414(3) -0.1830(2) 0.0374(14) Uani 1 1 d . . . . .
N02W N 1.0279(5) 0.1822(4) 0.4709(3) 0.0714(18) Uani 1 1 d . . . . .
C02X C 0.1714(4) 0.3292(3) -0.0235(3) 0.0445(16) Uani 1 1 d . . . . .
H02X H 0.2125 0.3612 -0.0435 0.053 Uiso 1 1 calc R . . . .
C29 C 1.1065(4) 0.5164(3) 0.3047(3) 0.0436(16) Uani 1 1 d . . . . .
H29 H 1.1388 0.4956 0.2719 0.052 Uiso 1 1 calc R . . . .
C02Z C 0.2490(4) 0.0711(3) -0.0611(2) 0.0397(14) Uani 1 1 d . . . . .
C030 C 0.6494(4) 0.3715(4) -0.0318(2) 0.0491(16) Uani 1 1 d . . . . .
H03N H 0.6226 0.4282 -0.0303 0.074 Uiso 1 1 calc GR . . . .
H03O H 0.7019 0.3555 -0.0113 0.074 Uiso 1 1 calc GR . . . .
H03P H 0.6007 0.3414 -0.0161 0.074 Uiso 1 1 calc GR . . . .
C031 C 0.3344(4) -0.0313(3) 0.0204(3) 0.0470(16) Uani 1 1 d . . . . .
H031 H 0.3625 -0.0657 0.0482 0.056 Uiso 1 1 calc R . . . .
C032 C 0.2015(5) 0.2225(4) 0.2004(2) 0.0456(16) Uani 1 1 d . . . . .
H032 H 0.2103 0.2029 0.1662 0.055 Uiso 1 1 calc R . . . .
C033 C 0.3881(4) -0.0188(3) 0.7965(2) 0.0432(16) Uani 1 1 d . . . . .
H033 H 0.4038 -0.0289 0.8319 0.052 Uiso 1 1 calc R . . . .
C30 C 1.1591(4) 0.5262(3) 0.3436(3) 0.0419(16) Uani 1 1 d . . . . .
C25 C 0.3131(5) 0.0251(4) 0.6336(3) 0.0506(17) Uani 1 1 d . . . . .
H25A H 0.2476 0.0545 0.6358 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.3191 -0.0262 0.6203 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.3544 0.0554 0.6088 0.076 Uiso 1 1 calc GR . . . .
O1 O 1.0554(4) 0.0757(3) 0.6480(3) 0.115(2) Uani 1 1 d . . . . .
C23 C 0.4176(5) 0.1204(4) 0.7937(2) 0.0504(17) Uani 1 1 d . . . . .
H23A H 0.4852 0.1192 0.7830 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.4030 0.1099 0.8332 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.3814 0.1727 0.7822 0.076 Uiso 1 1 calc GR . . . .
C038 C 0.2959(4) -0.0639(4) -0.0147(3) 0.0494(17) Uani 1 1 d . . . . .
C039 C 0.7557(4) 0.3264(3) -0.2013(3) 0.0476(16) Uani 1 1 d . . . . .
H039 H 0.7792 0.3188 -0.2383 0.057 Uiso 1 1 calc R . . . .
C03A C 0.7706(5) 0.3335(3) 0.2264(2) 0.0468(16) Uani 1 1 d . . . . .
H03A H 0.8060 0.3032 0.2545 0.070 Uiso 1 1 calc GR . . . .
H03B H 0.8139 0.3388 0.1922 0.070 Uiso 1 1 calc GR . . . .
H03C H 0.7226 0.3059 0.2215 0.070 Uiso 1 1 calc GR . . . .
C03B C 0.2541(4) -0.0126(4) -0.0561(3) 0.0517(17) Uani 1 1 d . . . . .
H03Q H 0.2287 -0.0340 -0.0811 0.062 Uiso 1 1 calc R . . . .
C03C C 0.3792(5) 0.0826(3) 0.0576(3) 0.0506(17) Uani 1 1 d . . . . .
H03R H 0.4401 0.0941 0.0396 0.076 Uiso 1 1 calc GR . . . .
H03S H 0.3888 0.0427 0.0885 0.076 Uiso 1 1 calc GR . . . .
H03T H 0.3374 0.1311 0.0702 0.076 Uiso 1 1 calc GR . . . .
C03D C 0.1133(5) 0.2683(4) 0.2199(3) 0.0548(19) Uani 1 1 d . . . . .
C03E C 0.1579(4) 0.3129(3) 0.3586(2) 0.0490(17) Uani 1 1 d . . . . .
H03D H 0.1446 0.2706 0.3868 0.074 Uiso 1 1 calc GR . . . .
H03E H 0.1040 0.3580 0.3608 0.074 Uiso 1 1 calc GR . . . .
H03F H 0.2141 0.3298 0.3639 0.074 Uiso 1 1 calc GR . . . .
C03F C 0.8191(4) 0.3226(3) -0.1658(3) 0.0475(17) Uani 1 1 d . . . . .
C03G C 0.0796(4) 0.3607(3) -0.0022(3) 0.0438(16) Uani 1 1 d . . . . .
H03U H 0.0519 0.4157 -0.0057 0.053 Uiso 1 1 calc R . . . .
C03H C 0.7418(5) 0.6347(3) 0.1980(2) 0.0507(17) Uani 1 1 d . . . . .
H03G H 0.7992 0.6178 0.1721 0.076 Uiso 1 1 calc GR . . . .
H03H H 0.7549 0.6669 0.2232 0.076 Uiso 1 1 calc GR . . . .
H03I H 0.6920 0.6660 0.1784 0.076 Uiso 1 1 calc GR . . . .
C03I C 0.1014(4) 0.2970(4) 0.2715(3) 0.0518(17) Uani 1 1 d . . . . .
H03J H 0.0415 0.3270 0.2856 0.062 Uiso 1 1 calc R . . . .
O2AA O 0.2729(5) 0.3821(4) 0.4670(3) 0.126(2) Uani 1 1 d . . . . .
C03K C 1.0892(5) 0.1757(4) 0.4943(3) 0.0492(17) Uani 1 1 d . . . . .
C34 C 0.9510(5) 0.5224(4) 0.2721(2) 0.0520(17) Uani 1 1 d . . . . .
H34A H 0.8994 0.4971 0.2907 0.078 Uiso 1 1 calc GR . . . .
H34B H 0.9932 0.4877 0.2463 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.9251 0.5730 0.2526 0.078 Uiso 1 1 calc GR . . . .
C03M C 0.3722(5) 0.1529(4) 0.2061(3) 0.0531(17) Uani 1 1 d . . . . .
H03K H 0.4133 0.1869 0.1851 0.080 Uiso 1 1 calc GR . . . .
H03L H 0.3612 0.1172 0.1825 0.080 Uiso 1 1 calc GR . . . .
H03M H 0.4025 0.1217 0.2358 0.080 Uiso 1 1 calc GR . . . .
C03N C 0.5913(5) 0.3432(4) -0.2239(2) 0.065(2) Uani 1 1 d . . . . .
H03V H 0.5569 0.3005 -0.2127 0.097 Uiso 1 1 calc GR . . . .
H03W H 0.6288 0.3361 -0.2599 0.097 Uiso 1 1 calc GR . . . .
H03X H 0.5463 0.3943 -0.2251 0.097 Uiso 1 1 calc GR . . . .
O3AA O 0.4370(4) 0.3610(4) 0.4659(3) 0.127(3) Uani 1 1 d . . . . .
O3 O 0.9590(5) 0.1574(4) 0.7137(2) 0.121(2) Uani 1 1 d . . . . .
C03Q C 1.1686(5) 0.1658(4) 0.5222(3) 0.066(2) Uani 1 1 d . . . . .
H0AA H 1.2208 0.1835 0.4973 0.100 Uiso 1 1 calc GR . . . .
H H 1.1886 0.1098 0.5351 0.100 Uiso 1 1 calc GR . . . .
HA H 1.1502 0.1973 0.5532 0.100 Uiso 1 1 calc GR . . . .
C03R C 0.1992(5) 0.1253(4) -0.1063(3) 0.0604(19) Uani 1 1 d . . . . .
H03Y H 0.1343 0.1488 -0.0910 0.091 Uiso 1 1 calc GR . . . .
HB H 0.1987 0.0937 -0.1353 0.091 Uiso 1 1 calc GR . . . .
HC H 0.2334 0.1675 -0.1210 0.091 Uiso 1 1 calc GR . . . .
C24 C 0.3571(5) -0.1606(4) 0.8076(3) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.2917 -0.1674 0.8144 0.113 Uiso 1 1 calc GR . . . .
H24B H 0.3789 -0.1631 0.8423 0.113 Uiso 1 1 calc GR . . . .
H24C H 0.3972 -0.2028 0.7868 0.113 Uiso 1 1 calc GR . . . .
C35 C 1.2675(4) 0.5028(5) 0.3324(3) 0.074(2) Uani 1 1 d . . . . .
H35A H 1.2938 0.5365 0.3506 0.111 Uiso 1 1 calc GR . . . .
H35B H 1.2897 0.5096 0.2933 0.111 Uiso 1 1 calc GR . . . .
H35C H 1.2882 0.4473 0.3462 0.111 Uiso 1 1 calc GR . . . .
C03U C 0.9283(5) 0.3025(5) -0.1855(3) 0.075(2) Uani 1 1 d . . . . .
H03Z H 0.9499 0.3513 -0.2003 0.113 Uiso 1 1 calc GR . . . .
HD H 0.9429 0.2662 -0.2137 0.113 Uiso 1 1 calc GR . . . .
HE H 0.9603 0.2775 -0.1549 0.113 Uiso 1 1 calc GR . . . .
C03V C 0.0657(8) 0.4964(5) 0.1154(4) 0.073(2) Uani 1 1 d . . . . .
N03W N -0.0129(6) 0.5247(5) 0.1134(3) 0.096(2) Uani 1 1 d . . . . .
C03X C 0.2977(6) -0.1524(4) -0.0109(4) 0.080(3) Uani 1 1 d . . . . .
H03 H 0.3529 -0.1781 -0.0351 0.119 Uiso 1 1 calc GR . . . .
HF H 0.2402 -0.1599 -0.0216 0.119 Uiso 1 1 calc GR . . . .
HG H 0.3010 -0.1759 0.0264 0.119 Uiso 1 1 calc GR . . . .
N03Y N 1.1316(7) -0.1404(5) 0.7081(4) 0.119(3) Uani 1 1 d . . . . .
C03Z C 1.0673(8) -0.1252(5) 0.6864(4) 0.085(3) Uani 1 1 d . . . . .
C040 C 0.0314(5) 0.2881(5) 0.1869(3) 0.087(3) Uani 1 1 d . . . . .
H04A H 0.0445 0.3268 0.1560 0.130 Uiso 1 1 calc GR . . . .
H04B H -0.0273 0.3103 0.2100 0.130 Uiso 1 1 calc GR . . . .
H04C H 0.0250 0.2398 0.1737 0.130 Uiso 1 1 calc GR . . . .
C041 C 0.9835(6) -0.1080(5) 0.6574(4) 0.099(3) Uani 1 1 d . . . . .
H04G H 1.0001 -0.0827 0.6208 0.149 Uiso 1 1 calc GR . . . .
H04H H 0.9308 -0.0725 0.6775 0.149 Uiso 1 1 calc GR . . . .
H04I H 0.9649 -0.1576 0.6551 0.149 Uiso 1 1 calc GR . . . .
C1 C 1.0947(7) 0.0227(5) 0.7858(3) 0.100(3) Uani 1 1 d . . . . .
H1A H 1.0913 -0.0037 0.7547 0.150 Uiso 1 1 calc GR . . . .
H1B H 1.1555 0.0384 0.7805 0.150 Uiso 1 1 calc GR . . . .
H1C H 1.0435 0.0697 0.7891 0.150 Uiso 1 1 calc GR . . . .
C2 C 1.0853(8) -0.0320(6) 0.8353(5) 0.108(3) Uani 1 1 d . . . . .
C045 C 0.1640(7) 0.4597(5) 0.1199(5) 0.120(4) Uani 1 1 d . . . . .
H04D H 0.2053 0.4771 0.0875 0.180 Uiso 1 1 calc GR . . . .
H04E H 0.1724 0.4020 0.1231 0.180 Uiso 1 1 calc GR . . . .
H04F H 0.1801 0.4755 0.1521 0.180 Uiso 1 1 calc GR . . . .
N0AA N 1.0789(10) -0.0710(5) 0.8758(5) 0.182(5) Uani 1 1 d . . . . .
O1AA O 0.3401(5) 0.2888(3) 0.52744(18) 0.107(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C0AA 1.749(5) . ?
S1 C4 1.717(5) . ?
S002 C01N 1.725(5) . ?
S002 C027 1.747(5) . ?
S003 C00U 1.737(5) . ?
S003 C01R 1.736(5) . ?
S2 C5 1.726(5) . ?
S2 C8 1.737(5) . ?
S005 C023 1.730(5) . ?
S005 C02F 1.729(5) . ?
S1S C014 1.740(4) . ?
S1S C01D 1.714(5) . ?
S007 C029 1.728(5) . ?
S007 C02G 1.734(5) . ?
S008 C02A 1.730(5) . ?
S008 C02Q 1.722(5) . ?
S3 C12 1.737(4) . ?
S3 C9 1.710(5) . ?
Cl0A O00J 1.440(4) . ?
Cl0A O00K 1.426(4) . ?
Cl0A O00T 1.435(4) . ?
Cl0A O01A 1.427(5) . ?
Cl1A O0AA 1.431(4) . ?
Cl1A O2AA 1.419(6) . ?
Cl1A O3AA 1.393(5) . ?
Cl1A O1AA 1.384(4) . ?
Cl1 O2 1.431(5) . ?
Cl1 O4 1.427(4) . ?
Cl1 O1 1.418(5) . ?
Cl1 O3 1.449(6) . ?
N1 H1 0.8600 . ?
N1 C14 1.387(6) . ?
N1 C17 1.358(6) . ?
N00G H00G 0.8600 . ?
N00G C01J 1.398(6) . ?
N00G C01U 1.383(6) . ?
N00I H00I 0.8600 . ?
N00I C012 1.391(6) . ?
N00I C01G 1.374(6) . ?
C27 C26 1.505(7) . ?
C27 C32 1.400(7) . ?
C27 C28 1.404(7) . ?
C1AA H1AA 0.9300 . ?
C1AA C0AA 1.414(7) . ?
C1AA C3 1.367(6) . ?
C26 C0AA 1.384(6) . ?
C26 C17 1.412(6) 2_666 ?
C13 C14 1.391(7) . ?
C13 C18 1.516(6) . ?
C13 C12 1.397(7) . ?
C5 C4 1.421(6) . ?
C5 C6 1.394(7) . ?
C00U C01D 1.407(6) 2_656 ?
C00U C01H 1.393(7) . ?
C00V C011 1.501(6) . ?
C00V C01E 1.405(7) . ?
C00V C020 1.405(7) . ?
C14 C15 1.420(7) . ?
C18 C22 1.403(7) . ?
C18 C19 1.377(7) . ?
C8 C7 1.381(7) . ?
C8 C9 1.422(6) . ?
C010 C01K 1.506(7) . ?
C010 C02E 1.394(8) . ?
C010 C02M 1.413(8) . ?
C011 C014 1.411(7) . ?
C011 C01J 1.386(7) . ?
C012 C01Z 1.401(7) . ?
C012 C021 1.391(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(7) . ?
C014 C01X 1.396(7) . ?
C015 H015 0.9300 . ?
C015 C01T 1.370(6) . ?
C015 C027 1.393(7) . ?
C17 C26 1.412(6) 2_666 ?
C17 C16 1.432(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(7) . ?
C11 C10 1.381(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(6) . ?
C6 H6 0.9300 . ?
C01D C00U 1.407(6) 2_656 ?
C01D C01V 1.419(6) . ?
C01E C01Y 1.409(6) . ?
C01E C03A 1.487(7) . ?
C01F C021 1.514(7) . ?
C01F C02U 1.388(7) . ?
C01F C02Z 1.409(8) . ?
C01G C01L 1.413(7) . ?
C01G C02H 1.416(8) . ?
C01H H01H 0.9300 . ?
C01H C02K 1.377(6) . ?
C9 C10 1.391(6) . ?
C01J C01Q 1.407(7) . ?
C01K C01U 1.402(7) . ?
C01K C027 1.410(6) . ?
C01L C01S 1.495(7) . ?
C01L C023 1.400(7) . ?
C10 H10 0.9300 . ?
C01N C01R 1.406(6) . ?
C01N C01T 1.393(7) . ?
C32 C33 1.500(8) . ?
C32 C31 1.397(8) . ?
C01P H01P 0.9300 . ?
C01P C01Q 1.360(7) . ?
C01P C01U 1.413(6) . ?
C01Q H01Q 0.9300 . ?
C01R C02K 1.405(7) . ?
C01S C024 1.383(7) . ?
C01S C02V 1.412(7) . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01X 1.373(7) . ?
C28 C29 1.397(8) . ?
C28 C34 1.490(8) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C02N 1.371(7) . ?
C01Z H01Z 0.90(5) . ?
C01Z C02H 1.355(8) . ?
C020 C02D 1.396(7) . ?
C020 C02I 1.497(7) . ?
C021 C02G 1.409(7) . ?
C22 C033 1.403(7) . ?
C22 C23 1.501(8) . ?
C023 C02B 1.418(7) . ?
C024 C02O 1.398(7) . ?
C024 C030 1.514(8) . ?
C025 H025 0.9300 . ?
C025 C02J 1.379(7) . ?
C025 C02Q 1.388(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(7) . ?
C19 C20 1.399(7) . ?
C19 C25 1.513(8) . ?
C029 C02A 1.409(7) 2_565 ?
C029 C03G 1.419(7) . ?
C02A C029 1.409(7) 2_565 ?
C02A C02J 1.401(7) . ?
C02B H02E 0.9300 . ?
C02B C02L 1.385(7) . ?
C15 H15 0.9300 . ?
C02D H02D 0.9300 . ?
C02D C02N 1.372(7) . ?
C02E C03E 1.505(8) . ?
C02E C03I 1.392(8) . ?
C02F C02L 1.393(7) . ?
C02F C02Q 1.417(7) . ?
C02G C02X 1.413(7) . ?
C02H H02H 0.87(6) . ?
C02I H02A 0.9600 . ?
C02I H02B 0.9600 . ?
C02I H02C 0.9600 . ?
C02J H02J 0.9300 . ?
C02K H02K 0.9300 . ?
C02L H02L 0.9300 . ?
C02M C032 1.378(8) . ?
C02M C03M 1.504(8) . ?
C02N C03H 1.515(7) . ?
C02O H02O 0.9300 . ?
C02O C03F 1.390(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.379(8) . ?
C21 C033 1.366(8) . ?
C21 C24 1.536(7) . ?
C02U C031 1.399(7) . ?
C02U C03C 1.506(8) . ?
C02V C039 1.389(8) . ?
C02V C03N 1.509(8) . ?
N02W C03K 1.126(8) . ?
C02X H02X 0.9300 . ?
C02X C03G 1.347(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(8) . ?
C02Z C03B 1.406(8) . ?
C02Z C03R 1.526(8) . ?
C030 H03N 0.9600 . ?
C030 H03O 0.9600 . ?
C030 H03P 0.9600 . ?
C031 H031 0.9300 . ?
C031 C038 1.357(8) . ?
C032 H032 0.9300 . ?
C032 C03D 1.372(9) . ?
C033 H033 0.9300 . ?
C30 C35 1.508(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C038 C03B 1.385(9) . ?
C038 C03X 1.498(8) . ?
C039 H039 0.9300 . ?
C039 C03F 1.371(9) . ?
C03A H03A 0.9600 . ?
C03A H03B 0.9600 . ?
C03A H03C 0.9600 . ?
C03B H03Q 0.9300 . ?
C03C H03R 0.9600 . ?
C03C H03S 0.9600 . ?
C03C H03T 0.9600 . ?
C03D C03I 1.400(9) . ?
C03D C040 1.513(8) . ?
C03E H03D 0.9600 . ?
C03E H03E 0.9600 . ?
C03E H03F 0.9600 . ?
C03F C03U 1.535(8) . ?
C03G H03U 0.9300 . ?
C03H H03G 0.9600 . ?
C03H H03H 0.9600 . ?
C03H H03I 0.9600 . ?
C03I H03J 0.9300 . ?
C03K C03Q 1.415(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C03M H03K 0.9600 . ?
C03M H03L 0.9600 . ?
C03M H03M 0.9600 . ?
C03N H03V 0.9600 . ?
C03N H03W 0.9600 . ?
C03N H03X 0.9600 . ?
C03Q H0AA 0.9600 . ?
C03Q H 0.9600 . ?
C03Q HA 0.9600 . ?
C03R H03Y 0.9600 . ?
C03R HB 0.9600 . ?
C03R HC 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C03U H03Z 0.9600 . ?
C03U HD 0.9600 . ?
C03U HE 0.9600 . ?
C03V N03W 1.135(10) . ?
C03V C045 1.433(12) . ?
C03X H03 0.9600 . ?
C03X HF 0.9600 . ?
C03X HG 0.9600 . ?
N03Y C03Z 1.122(11) . ?
C03Z C041 1.475(12) . ?
C040 H04A 0.9600 . ?
C040 H04B 0.9600 . ?
C040 H04C 0.9600 . ?
C041 H04G 0.9600 . ?
C041 H04H 0.9600 . ?
C041 H04I 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.439(12) . ?
C2 N0AA 1.123(12) . ?
C045 H04D 0.9600 . ?
C045 H04E 0.9600 . ?
C045 H04F 0.9600 . ?

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
C4 S1 C0AA 92.2(2) . . ?
C01N S002 C027 92.1(2) . . ?
C01R S003 C00U 92.2(2) . . ?
C5 S2 C8 91.7(2) . . ?
C023 S005 C02F 93.4(3) . . ?
C01D S1S C014 93.3(2) . . ?
C029 S007 C02G 92.7(2) . . ?
C02Q S008 C02A 92.0(2) . . ?
C9 S3 C12 93.0(2) . . ?
O00K Cl0A O00J 108.5(3) . . ?
O00K Cl0A O00T 109.5(3) . . ?
O00K Cl0A O01A 108.4(3) . . ?
O00T Cl0A O00J 109.7(3) . . ?
O01A Cl0A O00J 111.6(3) . . ?
O01A Cl0A O00T 109.2(3) . . ?
O2AA Cl1A O0AA 111.4(4) . . ?
O3AA Cl1A O0AA 110.9(3) . . ?
O3AA Cl1A O2AA 110.6(4) . . ?
O1AA Cl1A O0AA 108.1(3) . . ?
O1AA Cl1A O2AA 104.0(4) . . ?
O1AA Cl1A O3AA 111.7(5) . . ?
O2 Cl1 O3 109.8(4) . . ?
O4 Cl1 O2 111.1(3) . . ?
O4 Cl1 O3 107.9(4) . . ?
O1 Cl1 O2 109.6(4) . . ?
O1 Cl1 O4 109.8(3) . . ?
O1 Cl1 O3 108.6(4) . . ?
C14 N1 H1 124.5 . . ?
C17 N1 H1 124.5 . . ?
C17 N1 C14 111.1(4) . . ?
C01J N00G H00G 125.2 . . ?
C01U N00G H00G 125.2 . . ?
C01U N00G C01J 109.6(4) . . ?
C012 N00I H00I 125.1 . . ?
C01G N00I H00I 125.1 . . ?
C01G N00I C012 109.9(4) . . ?
C32 C27 C26 119.1(5) . . ?
C32 C27 C28 122.1(5) . . ?
C28 C27 C26 118.8(5) . . ?
C0AA C1AA H1AA 123.0 . . ?
C3 C1AA H1AA 123.0 . . ?
C3 C1AA C0AA 114.0(4) . . ?
C0AA C26 C27 118.4(4) . . ?
C0AA C26 C17 124.5(4) . 2_666 ?
C17 C26 C27 117.1(4) 2_666 . ?
C14 C13 C18 117.5(4) . . ?
C14 C13 C12 124.9(4) . . ?
C12 C13 C18 117.5(4) . . ?
C4 C5 S2 119.4(4) . . ?
C6 C5 S2 110.4(3) . . ?
C6 C5 C4 130.1(4) . . ?
C1AA C0AA S1 109.2(3) . . ?
C26 C0AA S1 119.6(4) . . ?
C26 C0AA C1AA 131.1(4) . . ?
C01D C00U S003 119.1(4) 2_656 . ?
C01H C00U S003 110.4(3) . . ?
C01H C00U C01D 130.4(4) . 2_656 ?
C01E C00V C011 120.5(5) . . ?
C01E C00V C020 120.6(4) . . ?
C020 C00V C011 118.9(4) . . ?
N1 C14 C13 127.5(4) . . ?
N1 C14 C15 105.3(4) . . ?
C13 C14 C15 127.1(4) . . ?
C22 C18 C13 117.9(4) . . ?
C19 C18 C13 120.6(4) . . ?
C19 C18 C22 121.5(4) . . ?
C7 C8 S2 111.1(3) . . ?
C7 C8 C9 129.2(4) . . ?
C9 C8 S2 119.6(4) . . ?
C02E C010 C01K 119.5(5) . . ?
C02E C010 C02M 122.0(5) . . ?
C02M C010 C01K 118.5(5) . . ?
C014 C011 C00V 117.6(4) . . ?
C01J C011 C00V 116.3(4) . . ?
C01J C011 C014 125.9(4) . . ?
N00I C012 C01Z 106.0(4) . . ?
C021 C012 N00I 125.7(5) . . ?
C021 C012 C01Z 128.3(5) . . ?
C1AA C3 H3 123.3 . . ?
C1AA C3 C4 113.3(4) . . ?
C4 C3 H3 123.3 . . ?
C011 C014 S1S 123.4(4) . . ?
C01X C014 S1S 109.2(4) . . ?
C01X C014 C011 127.3(4) . . ?
C01T C015 H015 123.2 . . ?
C01T C015 C027 113.5(5) . . ?
C027 C015 H015 123.2 . . ?
N1 C17 C26 126.8(4) . 2_666 ?
N1 C17 C16 106.9(4) . . ?
C26 C17 C16 126.3(5) 2_666 . ?
C5 C4 S1 122.9(4) . . ?
C3 C4 S1 111.0(3) . . ?
C3 C4 C5 126.1(4) . . ?
C12 C11 H11 122.8 . . ?
C10 C11 H11 122.8 . . ?
C10 C11 C12 114.3(4) . . ?
C13 C12 S3 123.9(4) . . ?
C13 C12 C11 127.4(4) . . ?
C11 C12 S3 108.6(3) . . ?
C8 C7 H7 123.5 . . ?
C8 C7 C6 113.0(4) . . ?
C6 C7 H7 123.5 . . ?
C5 C6 H6 123.1 . . ?
C7 C6 C5 113.7(5) . . ?
C7 C6 H6 123.1 . . ?
C00U C01D S1S 120.9(4) 2_656 . ?
C00U C01D C01V 129.3(5) 2_656 . ?
C01V C01D S1S 109.8(4) . . ?
C00V C01E C01Y 117.8(5) . . ?
C00V C01E C03A 121.1(4) . . ?
C01Y C01E C03A 121.2(5) . . ?
C02U C01F C021 119.9(5) . . ?
C02U C01F C02Z 121.1(5) . . ?
C02Z C01F C021 118.9(5) . . ?
N00I C01G C01L 124.7(5) . . ?
N00I C01G C02H 106.5(4) . . ?
C01L C01G C02H 128.6(5) . . ?
C00U C01H H01H 123.2 . . ?
C02K C01H C00U 113.7(5) . . ?
C02K C01H H01H 123.2 . . ?
C8 C9 S3 119.6(4) . . ?
C10 C9 S3 111.5(3) . . ?
C10 C9 C8 128.8(5) . . ?
N00G C01J C01Q 105.8(4) . . ?
C011 C01J N00G 126.2(4) . . ?
C011 C01J C01Q 127.7(4) . . ?
C01U C01K C010 117.3(4) . . ?
C01U C01K C027 124.1(5) . . ?
C027 C01K C010 118.6(4) . . ?
C01G C01L C01S 116.4(4) . . ?
C023 C01L C01G 123.5(5) . . ?
C023 C01L C01S 120.1(4) . . ?
C11 C10 C9 112.6(5) . . ?
C11 C10 H10 123.7 . . ?
C9 C10 H10 123.7 . . ?
C01R C01N S002 122.7(4) . . ?
C01T C01N S002 110.0(3) . . ?
C01T C01N C01R 127.3(4) . . ?
C27 C32 C33 122.9(5) . . ?
C31 C32 C27 117.2(5) . . ?
C31 C32 C33 119.8(5) . . ?
C01Q C01P H01P 125.9 . . ?
C01Q C01P C01U 108.2(4) . . ?
C01U C01P H01P 125.9 . . ?
C01J C01Q H01Q 125.2 . . ?
C01P C01Q C01J 109.6(4) . . ?
C01P C01Q H01Q 125.2 . . ?
C01N C01R S003 120.0(4) . . ?
C02K C01R S003 110.0(3) . . ?
C02K C01R C01N 130.0(4) . . ?
C024 C01S C01L 119.7(5) . . ?
C024 C01S C02V 120.6(5) . . ?
C02V C01S C01L 119.6(5) . . ?
C015 C01T C01N 114.3(4) . . ?
C015 C01T H01T 122.8 . . ?
C01N C01T H01T 122.8 . . ?
N00G C01U C01K 125.1(4) . . ?
N00G C01U C01P 106.8(4) . . ?
C01K C01U C01P 128.1(5) . . ?
C01D C01V H01V 123.4 . . ?
C01X C01V C01D 113.2(5) . . ?
C01X C01V H01V 123.4 . . ?
C27 C28 C34 121.9(5) . . ?
C29 C28 C27 117.7(5) . . ?
C29 C28 C34 120.4(5) . . ?
C014 C01X H01X 122.7 . . ?
C01V C01X C014 114.5(4) . . ?
C01V C01X H01X 122.7 . . ?
C01E C01Y H01Y 118.9 . . ?
C02N C01Y C01E 122.2(5) . . ?
C02N C01Y H01Y 118.9 . . ?
C012 C01Z H01Z 126(3) . . ?
C02H C01Z C012 109.5(5) . . ?
C02H C01Z H01Z 125(3) . . ?
C00V C020 C02I 121.3(4) . . ?
C02D C020 C00V 118.4(5) . . ?
C02D C020 C02I 120.3(5) . . ?
C012 C021 C01F 117.1(5) . . ?
C012 C021 C02G 125.0(5) . . ?
C02G C021 C01F 117.8(4) . . ?
C18 C22 C033 117.9(5) . . ?
C18 C22 C23 122.9(4) . . ?
C033 C22 C23 119.2(5) . . ?
C01L C023 S005 125.1(4) . . ?
C01L C023 C02B 126.3(5) . . ?
C02B C023 S005 108.6(4) . . ?
C01S C024 C02O 118.9(5) . . ?
C01S C024 C030 121.2(5) . . ?
C02O C024 C030 119.9(5) . . ?
C02J C025 H025 123.0 . . ?
C02J C025 C02Q 113.9(5) . . ?
C02Q C025 H025 123.0 . . ?
C17 C16 H16 126.4 . . ?
C15 C16 C17 107.2(5) . . ?
C15 C16 H16 126.4 . . ?
C015 C027 S002 109.7(3) . . ?
C015 C027 C01K 131.5(4) . . ?
C01K C027 S002 118.7(4) . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 C25 122.8(5) . . ?
C20 C19 C25 118.6(5) . . ?
C02A C029 S007 123.9(4) 2_565 . ?
C02A C029 C03G 125.6(5) 2_565 . ?
C03G C029 S007 110.5(4) . . ?
C029 C02A S008 121.3(4) 2_565 . ?
C02J C02A S008 110.6(4) . . ?
C02J C02A C029 128.1(5) . 2_565 ?
C023 C02B H02E 122.7 . . ?
C02L C02B C023 114.6(5) . . ?
C02L C02B H02E 122.7 . . ?
C14 C15 H15 125.3 . . ?
C16 C15 C14 109.5(4) . . ?
C16 C15 H15 125.3 . . ?
C020 C02D H02D 118.9 . . ?
C02N C02D C020 122.2(5) . . ?
C02N C02D H02D 118.9 . . ?
C010 C02E C03E 122.4(5) . . ?
C03I C02E C010 116.9(6) . . ?
C03I C02E C03E 120.6(6) . . ?
C02L C02F S005 110.6(4) . . ?
C02L C02F C02Q 128.9(5) . . ?
C02Q C02F S005 120.4(4) . . ?
C021 C02G S007 119.7(4) . . ?
C021 C02G C02X 131.7(5) . . ?
C02X C02G S007 108.6(4) . . ?
C01G C02H H02H 123(4) . . ?
C01Z C02H C01G 108.2(5) . . ?
C01Z C02H H02H 129(4) . . ?
C020 C02I H02A 109.5 . . ?
C020 C02I H02B 109.5 . . ?
C020 C02I H02C 109.5 . . ?
H02A C02I H02B 109.5 . . ?
H02A C02I H02C 109.5 . . ?
H02B C02I H02C 109.5 . . ?
C025 C02J C02A 112.7(5) . . ?
C025 C02J H02J 123.6 . . ?
C02A C02J H02J 123.6 . . ?
C01H C02K C01R 113.7(5) . . ?
C01H C02K H02K 123.1 . . ?
C01R C02K H02K 123.1 . . ?
C02B C02L C02F 112.8(4) . . ?
C02B C02L H02L 123.6 . . ?
C02F C02L H02L 123.6 . . ?
C010 C02M C03M 121.9(5) . . ?
C032 C02M C010 117.7(6) . . ?
C032 C02M C03M 120.3(6) . . ?
C01Y C02N C02D 118.8(5) . . ?
C01Y C02N C03H 120.7(5) . . ?
C02D C02N C03H 120.4(5) . . ?
C024 C02O H02O 119.7 . . ?
C03F C02O C024 120.7(6) . . ?
C03F C02O H02O 119.7 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C025 C02Q S008 110.7(4) . . ?
C025 C02Q C02F 128.6(5) . . ?
C02F C02Q S008 120.6(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C31 H31 118.9 . . ?
C30 C31 C32 122.3(6) . . ?
C30 C31 H31 118.9 . . ?
C20 C21 C24 119.3(6) . . ?
C033 C21 C20 118.9(5) . . ?
C033 C21 C24 121.8(6) . . ?
C01F C02U C031 117.3(6) . . ?
C01F C02U C03C 121.9(5) . . ?
C031 C02U C03C 120.8(5) . . ?
C01S C02V C03N 122.8(5) . . ?
C039 C02V C01S 118.8(5) . . ?
C039 C02V C03N 118.4(5) . . ?
C02G C02X H02X 122.0 . . ?
C03G C02X C02G 115.9(5) . . ?
C03G C02X H02X 122.0 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C01F C02Z C03R 122.5(5) . . ?
C03B C02Z C01F 118.1(5) . . ?
C03B C02Z C03R 119.4(6) . . ?
C024 C030 H03N 109.5 . . ?
C024 C030 H03O 109.5 . . ?
C024 C030 H03P 109.5 . . ?
H03N C030 H03O 109.5 . . ?
H03N C030 H03P 109.5 . . ?
H03O C030 H03P 109.5 . . ?
C02U C031 H031 118.0 . . ?
C038 C031 C02U 123.9(6) . . ?
C038 C031 H031 118.0 . . ?
C02M C032 H032 118.6 . . ?
C03D C032 C02M 122.9(6) . . ?
C03D C032 H032 118.6 . . ?
C22 C033 H033 119.1 . . ?
C21 C033 C22 121.8(6) . . ?
C21 C033 H033 119.1 . . ?
C31 C30 C29 119.0(5) . . ?
C31 C30 C35 121.3(6) . . ?
C29 C30 C35 119.7(6) . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C031 C038 C03B 118.0(6) . . ?
C031 C038 C03X 123.0(7) . . ?
C03B C038 C03X 119.0(7) . . ?
C02V C039 H039 119.5 . . ?
C03F C039 C02V 121.0(6) . . ?
C03F C039 H039 119.5 . . ?
C01E C03A H03A 109.5 . . ?
C01E C03A H03B 109.5 . . ?
C01E C03A H03C 109.5 . . ?
H03A C03A H03B 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C02Z C03B H03Q 119.2 . . ?
C038 C03B C02Z 121.5(6) . . ?
C038 C03B H03Q 119.2 . . ?
C02U C03C H03R 109.5 . . ?
C02U C03C H03S 109.5 . . ?
C02U C03C H03T 109.5 . . ?
H03R C03C H03S 109.5 . . ?
H03R C03C H03T 109.5 . . ?
H03S C03C H03T 109.5 . . ?
C032 C03D C03I 117.8(6) . . ?
C032 C03D C040 121.7(7) . . ?
C03I C03D C040 120.6(7) . . ?
C02E C03E H03D 109.5 . . ?
C02E C03E H03E 109.5 . . ?
C02E C03E H03F 109.5 . . ?
H03D C03E H03E 109.5 . . ?
H03D C03E H03F 109.5 . . ?
H03E C03E H03F 109.5 . . ?
C02O C03F C03U 119.1(6) . . ?
C039 C03F C02O 119.9(5) . . ?
C039 C03F C03U 121.0(6) . . ?
C029 C03G H03U 123.8 . . ?
C02X C03G C029 112.3(5) . . ?
C02X C03G H03U 123.8 . . ?
C02N C03H H03G 109.5 . . ?
C02N C03H H03H 109.5 . . ?
C02N C03H H03I 109.5 . . ?
H03G C03H H03H 109.5 . . ?
H03G C03H H03I 109.5 . . ?
H03H C03H H03I 109.5 . . ?
C02E C03I C03D 122.7(6) . . ?
C02E C03I H03J 118.6 . . ?
C03D C03I H03J 118.6 . . ?
N02W C03K C03Q 177.8(8) . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C02M C03M H03K 109.5 . . ?
C02M C03M H03L 109.5 . . ?
C02M C03M H03M 109.5 . . ?
H03K C03M H03L 109.5 . . ?
H03K C03M H03M 109.5 . . ?
H03L C03M H03M 109.5 . . ?
C02V C03N H03V 109.5 . . ?
C02V C03N H03W 109.5 . . ?
C02V C03N H03X 109.5 . . ?
H03V C03N H03W 109.5 . . ?
H03V C03N H03X 109.5 . . ?
H03W C03N H03X 109.5 . . ?
C03K C03Q H0AA 109.5 . . ?
C03K C03Q H 109.5 . . ?
C03K C03Q HA 109.5 . . ?
H0AA C03Q H 109.5 . . ?
H0AA C03Q HA 109.5 . . ?
H C03Q HA 109.5 . . ?
C02Z C03R H03Y 109.5 . . ?
C02Z C03R HB 109.5 . . ?
C02Z C03R HC 109.5 . . ?
H03Y C03R HB 109.5 . . ?
H03Y C03R HC 109.5 . . ?
HB C03R HC 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C03F C03U H03Z 109.5 . . ?
C03F C03U HD 109.5 . . ?
C03F C03U HE 109.5 . . ?
H03Z C03U HD 109.5 . . ?
H03Z C03U HE 109.5 . . ?
HD C03U HE 109.5 . . ?
N03W C03V C045 178.0(10) . . ?
C038 C03X H03 109.5 . . ?
C038 C03X HF 109.5 . . ?
C038 C03X HG 109.5 . . ?
H03 C03X HF 109.5 . . ?
H03 C03X HG 109.5 . . ?
HF C03X HG 109.5 . . ?
N03Y C03Z C041 178.2(10) . . ?
C03D C040 H04A 109.5 . . ?
C03D C040 H04B 109.5 . . ?
C03D C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C03Z C041 H04G 109.5 . . ?
C03Z C041 H04H 109.5 . . ?
C03Z C041 H04I 109.5 . . ?
H04G C041 H04H 109.5 . . ?
H04G C041 H04I 109.5 . . ?
H04H C041 H04I 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N0AA C2 C1 175.6(12) . . ?
C03V C045 H04D 109.5 . . ?
C03V C045 H04E 109.5 . . ?
C03V C045 H04F 109.5 . . ?
H04D C045 H04E 109.5 . . ?
H04D C045 H04F 109.5 . . ?
H04E C045 H04F 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
S002 C01N C01R S003 178.6(3) . . . . ?
S002 C01N C01R C02K -2.5(8) . . . . ?
S002 C01N C01T C015 4.1(6) . . . . ?
S003 C00U C01H C02K -1.7(6) . . . . ?
S003 C01R C02K C01H 0.1(6) . . . . ?
S2 C5 C4 S1 -178.9(3) . . . . ?
S2 C5 C4 C3 2.0(7) . . . . ?
S2 C5 C6 C7 -1.6(6) . . . . ?
S2 C8 C7 C6 0.8(6) . . . . ?
S2 C8 C9 S3 -7.6(6) . . . . ?
S2 C8 C9 C10 167.4(4) . . . . ?
S005 C023 C02B C02L 1.0(6) . . . . ?
S005 C02F C02L C02B -0.4(6) . . . . ?
S005 C02F C02Q S008 4.9(6) . . . . ?
S005 C02F C02Q C025 -175.7(5) . . . . ?
S1S C014 C01X C01V 1.1(6) . . . . ?
S1S C01D C01V C01X 1.9(6) . . . . ?
S007 C029 C03G C02X 1.6(7) . . . . ?
S007 C02G C02X C03G -0.3(7) . . . . ?
S008 C02A C02J C025 -0.5(6) . . . . ?
S3 C9 C10 C11 3.0(6) . . . . ?
N1 C14 C15 C16 0.0(6) . . . . ?
N1 C17 C16 C15 1.1(6) . . . . ?
N00G C01J C01Q C01P 0.8(6) . . . . ?
N00I C012 C01Z C02H -0.6(6) . . . . ?
N00I C012 C021 C01F -175.1(5) . . . . ?
N00I C012 C021 C02G 8.9(9) . . . . ?
N00I C01G C01L C01S 169.3(5) . . . . ?
N00I C01G C01L C023 -10.9(8) . . . . ?
N00I C01G C02H C01Z 0.8(6) . . . . ?
C27 C26 C0AA S1 9.7(7) . . . . ?
C27 C26 C0AA C1AA -170.0(5) . . . . ?
C27 C32 C31 C30 3.2(8) . . . . ?
C27 C28 C29 C30 2.7(7) . . . . ?
C1AA C3 C4 S1 -1.0(6) . . . . ?
C1AA C3 C4 C5 178.3(5) . . . . ?
C26 C27 C32 C33 -0.3(7) . . . . ?
C26 C27 C32 C31 -178.7(4) . . . . ?
C26 C27 C28 C29 175.8(4) . . . . ?
C26 C27 C28 C34 -4.2(7) . . . . ?
C26 C17 C16 C15 -177.8(5) 2_666 . . . ?
C13 C14 C15 C16 175.7(5) . . . . ?
C13 C18 C22 C033 -177.9(5) . . . . ?
C13 C18 C22 C23 2.7(8) . . . . ?
C13 C18 C19 C20 178.1(5) . . . . ?
C13 C18 C19 C25 -3.0(8) . . . . ?
C5 S2 C8 C7 -1.5(4) . . . . ?
C5 S2 C8 C9 -178.2(4) . . . . ?
C0AA S1 C4 C5 -176.3(5) . . . . ?
C0AA S1 C4 C3 2.9(4) . . . . ?
C0AA C1AA C3 C4 -2.3(7) . . . . ?
C00U S003 C01R C01N 178.2(4) . . . . ?
C00U S003 C01R C02K -0.9(4) . . . . ?
C00U C01D C01V C01X -175.0(5) 2_656 . . . ?
C00U C01H C02K C01R 1.1(7) . . . . ?
C00V C011 C014 S1S -179.7(4) . . . . ?
C00V C011 C014 C01X -2.9(8) . . . . ?
C00V C011 C01J N00G -174.1(5) . . . . ?
C00V C011 C01J C01Q 13.3(8) . . . . ?
C00V C01E C01Y C02N -0.2(8) . . . . ?
C00V C020 C02D C02N 0.6(8) . . . . ?
C14 N1 C17 C26 177.7(5) . . . 2_666 ?
C14 N1 C17 C16 -1.1(6) . . . . ?
C14 C13 C18 C22 -103.8(6) . . . . ?
C14 C13 C18 C19 76.5(6) . . . . ?
C14 C13 C12 S3 -2.2(8) . . . . ?
C14 C13 C12 C11 173.3(5) . . . . ?
C18 C13 C14 N1 -174.3(5) . . . . ?
C18 C13 C14 C15 10.9(8) . . . . ?
C18 C13 C12 S3 179.3(4) . . . . ?
C18 C13 C12 C11 -5.3(8) . . . . ?
C18 C22 C033 C21 -1.1(8) . . . . ?
C18 C19 C20 C21 0.7(8) . . . . ?
C8 S2 C5 C4 -179.9(4) . . . . ?
C8 S2 C5 C6 1.7(4) . . . . ?
C8 C7 C6 C5 0.5(7) . . . . ?
C8 C9 C10 C11 -172.4(5) . . . . ?
C010 C01K C01U N00G 167.4(5) . . . . ?
C010 C01K C01U C01P -14.3(8) . . . . ?
C010 C01K C027 S002 -11.5(7) . . . . ?
C010 C01K C027 C015 166.4(6) . . . . ?
C010 C02E C03I C03D -1.0(8) . . . . ?
C010 C02M C032 C03D -1.1(8) . . . . ?
C011 C00V C01E C01Y 179.7(5) . . . . ?
C011 C00V C01E C03A 1.0(8) . . . . ?
C011 C00V C020 C02D -179.9(5) . . . . ?
C011 C00V C020 C02I -1.6(7) . . . . ?
C011 C014 C01X C01V -176.0(5) . . . . ?
C011 C01J C01Q C01P 174.6(5) . . . . ?
C012 N00I C01G C01L 174.7(5) . . . . ?
C012 N00I C01G C02H -1.2(6) . . . . ?
C012 C01Z C02H C01G -0.1(7) . . . . ?
C012 C021 C02G S007 -171.2(4) . . . . ?
C012 C021 C02G C02X 10.4(10) . . . . ?
C3 C1AA C0AA S1 4.3(6) . . . . ?
C3 C1AA C0AA C26 -175.9(5) . . . . ?
C014 S1S C01D C00U 176.2(4) . . . 2_656 ?
C014 S1S C01D C01V -1.1(4) . . . . ?
C014 C011 C01J N00G 10.6(9) . . . . ?
C014 C011 C01J C01Q -162.0(5) . . . . ?
C17 N1 C14 C13 -174.9(5) . . . . ?
C17 N1 C14 C15 0.7(6) . . . . ?
C17 C26 C0AA S1 -167.6(4) 2_666 . . . ?
C17 C26 C0AA C1AA 12.7(9) 2_666 . . . ?
C17 C16 C15 C14 -0.7(6) . . . . ?
C4 S1 C0AA C1AA -4.1(4) . . . . ?
C4 S1 C0AA C26 176.1(4) . . . . ?
C4 C5 C6 C7 -179.7(5) . . . . ?
C12 S3 C9 C8 173.6(4) . . . . ?
C12 S3 C9 C10 -2.2(4) . . . . ?
C12 C13 C14 N1 7.1(9) . . . . ?
C12 C13 C14 C15 -167.6(5) . . . . ?
C12 C13 C18 C22 74.8(6) . . . . ?
C12 C13 C18 C19 -104.8(6) . . . . ?
C12 C11 C10 C9 -2.4(7) . . . . ?
C7 C8 C9 S3 176.3(5) . . . . ?
C7 C8 C9 C10 -8.7(9) . . . . ?
C6 C5 C4 S1 -1.0(8) . . . . ?
C6 C5 C4 C3 179.9(6) . . . . ?
C01D S1S C014 C011 177.3(5) . . . . ?
C01D S1S C014 C01X 0.0(4) . . . . ?
C01D C00U C01H C02K -178.9(5) 2_656 . . . ?
C01D C01V C01X C014 -2.0(7) . . . . ?
C01E C00V C011 C014 77.8(6) . . . . ?
C01E C00V C011 C01J -97.9(6) . . . . ?
C01E C00V C020 C02D -0.5(7) . . . . ?
C01E C00V C020 C02I 177.8(5) . . . . ?
C01E C01Y C02N C02D 0.3(8) . . . . ?
C01E C01Y C02N C03H -178.2(5) . . . . ?
C01F C021 C02G S007 12.8(7) . . . . ?
C01F C021 C02G C02X -165.6(6) . . . . ?
C01F C02U C031 C038 1.0(9) . . . . ?
C01F C02Z C03B C038 2.0(9) . . . . ?
C01G N00I C012 C01Z 1.2(6) . . . . ?
C01G N00I C012 C021 -177.4(5) . . . . ?
C01G C01L C01S C024 -94.1(6) . . . . ?
C01G C01L C01S C02V 84.3(6) . . . . ?
C01G C01L C023 S005 -6.8(7) . . . . ?
C01G C01L C023 C02B 174.9(5) . . . . ?
C9 S3 C12 C13 177.0(5) . . . . ?
C9 S3 C12 C11 0.9(4) . . . . ?
C9 C8 C7 C6 177.2(5) . . . . ?
C01J N00G C01U C01K 178.3(5) . . . . ?
C01J N00G C01U C01P -0.3(6) . . . . ?
C01J C011 C014 S1S -4.4(8) . . . . ?
C01J C011 C014 C01X 172.4(5) . . . . ?
C01K C010 C02E C03E -4.4(7) . . . . ?
C01K C010 C02E C03I 178.1(4) . . . . ?
C01K C010 C02M C032 -177.1(4) . . . . ?
C01K C010 C02M C03M 2.7(7) . . . . ?
C01L C01G C02H C01Z -174.9(6) . . . . ?
C01L C01S C024 C02O 174.5(4) . . . . ?
C01L C01S C024 C030 -3.8(7) . . . . ?
C01L C01S C02V C039 -176.6(5) . . . . ?
C01L C01S C02V C03N 3.5(8) . . . . ?
C01L C023 C02B C02L 179.5(5) . . . . ?
C10 C11 C12 S3 0.7(6) . . . . ?
C10 C11 C12 C13 -175.3(5) . . . . ?
C01N S002 C027 C015 4.7(4) . . . . ?
C01N S002 C027 C01K -177.0(4) . . . . ?
C01N C01R C02K C01H -178.9(5) . . . . ?
C32 C27 C26 C0AA -83.3(6) . . . . ?
C32 C27 C26 C17 94.2(6) . . . 2_666 ?
C32 C27 C28 C29 -3.3(7) . . . . ?
C32 C27 C28 C34 176.7(5) . . . . ?
C32 C31 C30 C29 -3.8(8) . . . . ?
C32 C31 C30 C35 177.3(5) . . . . ?
C01Q C01P C01U N00G 0.8(6) . . . . ?
C01Q C01P C01U C01K -177.8(5) . . . . ?
C01R S003 C00U C01D 179.0(4) . . . 2_656 ?
C01R S003 C00U C01H 1.5(4) . . . . ?
C01R C01N C01T C015 -178.8(5) . . . . ?
C01S C01L C023 S005 173.0(4) . . . . ?
C01S C01L C023 C02B -5.3(8) . . . . ?
C01S C024 C02O C03F 3.0(8) . . . . ?
C01S C02V C039 C03F 1.3(8) . . . . ?
C01T C015 C027 S002 -3.3(6) . . . . ?
C01T C015 C027 C01K 178.7(5) . . . . ?
C01T C01N C01R S003 1.8(8) . . . . ?
C01T C01N C01R C02K -179.3(6) . . . . ?
C01U N00G C01J C011 -174.3(5) . . . . ?
C01U N00G C01J C01Q -0.3(6) . . . . ?
C01U C01K C027 S002 168.9(4) . . . . ?
C01U C01K C027 C015 -13.2(9) . . . . ?
C01U C01P C01Q C01J -1.0(6) . . . . ?
C28 C27 C26 C0AA 97.6(6) . . . . ?
C28 C27 C26 C17 -84.9(6) . . . 2_666 ?
C28 C27 C32 C33 178.8(5) . . . . ?
C28 C27 C32 C31 0.4(7) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C28 C29 C30 C35 179.7(5) . . . . ?
C01Z C012 C021 C01F 6.7(8) . . . . ?
C01Z C012 C021 C02G -169.3(5) . . . . ?
C020 C00V C011 C014 -102.7(6) . . . . ?
C020 C00V C011 C01J 81.5(6) . . . . ?
C020 C00V C01E C01Y 0.2(7) . . . . ?
C020 C00V C01E C03A -178.5(5) . . . . ?
C020 C02D C02N C01Y -0.6(8) . . . . ?
C020 C02D C02N C03H 178.0(5) . . . . ?
C021 C012 C01Z C02H 177.9(6) . . . . ?
C021 C01F C02U C031 -179.0(5) . . . . ?
C021 C01F C02U C03C 1.5(8) . . . . ?
C021 C01F C02Z C03B 177.6(5) . . . . ?
C021 C01F C02Z C03R -2.4(8) . . . . ?
C021 C02G C02X C03G 178.3(6) . . . . ?
C22 C18 C19 C20 -1.6(8) . . . . ?
C22 C18 C19 C25 177.3(5) . . . . ?
C023 S005 C02F C02L 0.8(4) . . . . ?
C023 S005 C02F C02Q -175.6(4) . . . . ?
C023 C01L C01S C024 86.1(6) . . . . ?
C023 C01L C01S C02V -95.5(6) . . . . ?
C023 C02B C02L C02F -0.4(7) . . . . ?
C024 C01S C02V C039 1.8(8) . . . . ?
C024 C01S C02V C03N -178.0(5) . . . . ?
C024 C02O C03F C039 0.1(8) . . . . ?
C024 C02O C03F C03U -179.6(5) . . . . ?
C027 S002 C01N C01R 177.7(5) . . . . ?
C027 S002 C01N C01T -5.0(4) . . . . ?
C027 C015 C01T C01N -0.5(7) . . . . ?
C027 C01K C01U N00G -13.0(8) . . . . ?
C027 C01K C01U C01P 165.3(5) . . . . ?
C19 C18 C22 C033 1.8(8) . . . . ?
C19 C18 C22 C23 -177.7(5) . . . . ?
C19 C20 C21 C033 -0.1(9) . . . . ?
C19 C20 C21 C24 179.1(5) . . . . ?
C029 S007 C02G C021 -177.7(5) . . . . ?
C029 S007 C02G C02X 1.0(4) . . . . ?
C029 C02A C02J C025 176.7(5) 2_565 . . . ?
C02A S008 C02Q C025 -1.0(4) . . . . ?
C02A S008 C02Q C02F 178.5(4) . . . . ?
C02A C029 C03G C02X -176.5(6) 2_565 . . . ?
C02E C010 C01K C01U -92.3(6) . . . . ?
C02E C010 C01K C027 88.0(6) . . . . ?
C02E C010 C02M C032 1.5(7) . . . . ?
C02E C010 C02M C03M -178.7(5) . . . . ?
C02F S005 C023 C01L -179.5(5) . . . . ?
C02F S005 C023 C02B -1.0(4) . . . . ?
C02G S007 C029 C02A 176.7(5) . . . 2_565 ?
C02G S007 C029 C03G -1.5(5) . . . . ?
C02G C02X C03G C029 -0.9(8) . . . . ?
C02H C01G C01L C01S -15.7(8) . . . . ?
C02H C01G C01L C023 164.1(5) . . . . ?
C02I C020 C02D C02N -177.7(5) . . . . ?
C02J C025 C02Q S008 0.9(6) . . . . ?
C02J C025 C02Q C02F -178.5(5) . . . . ?
C02L C02F C02Q S008 -170.8(5) . . . . ?
C02L C02F C02Q C025 8.6(9) . . . . ?
C02M C010 C01K C01U 86.3(6) . . . . ?
C02M C010 C01K C027 -93.3(6) . . . . ?
C02M C010 C02E C03E 177.0(5) . . . . ?
C02M C010 C02E C03I -0.5(7) . . . . ?
C02M C032 C03D C03I -0.3(9) . . . . ?
C02M C032 C03D C040 179.2(6) . . . . ?
C20 C21 C033 C22 0.3(9) . . . . ?
C02Q S008 C02A C029 -176.5(5) . . . 2_565 ?
C02Q S008 C02A C02J 0.8(4) . . . . ?
C02Q C025 C02J C02A -0.3(7) . . . . ?
C02Q C02F C02L C02B 175.7(5) . . . . ?
C33 C32 C31 C30 -175.2(5) . . . . ?
C02U C01F C021 C012 76.4(7) . . . . ?
C02U C01F C021 C02G -107.3(6) . . . . ?
C02U C01F C02Z C03B -0.8(8) . . . . ?
C02U C01F C02Z C03R 179.2(5) . . . . ?
C02U C031 C038 C03B 0.1(10) . . . . ?
C02U C031 C038 C03X 179.4(6) . . . . ?
C02V C01S C024 C02O -3.9(7) . . . . ?
C02V C01S C024 C030 177.8(5) . . . . ?
C02V C039 C03F C02O -2.2(9) . . . . ?
C02V C039 C03F C03U 177.5(5) . . . . ?
C02Z C01F C021 C012 -102.1(6) . . . . ?
C02Z C01F C021 C02G 74.2(6) . . . . ?
C02Z C01F C02U C031 -0.6(8) . . . . ?
C02Z C01F C02U C03C 179.9(5) . . . . ?
C030 C024 C02O C03F -178.7(5) . . . . ?
C031 C038 C03B C02Z -1.6(9) . . . . ?
C032 C03D C03I C02E 1.4(9) . . . . ?
C25 C19 C20 C21 -178.2(5) . . . . ?
C23 C22 C033 C21 178.3(6) . . . . ?
C03A C01E C01Y C02N 178.6(5) . . . . ?
C03C C02U C031 C038 -179.5(6) . . . . ?
C03E C02E C03I C03D -178.6(5) . . . . ?
C34 C28 C29 C30 -177.3(5) . . . . ?
C03M C02M C032 C03D 179.1(5) . . . . ?
C03N C02V C039 C03F -178.8(6) . . . . ?
C03R C02Z C03B C038 -178.0(6) . . . . ?
C24 C21 C033 C22 -178.9(5) . . . . ?
C03X C038 C03B C02Z 179.0(6) . . . . ?
C040 C03D C03I C02E -178.1(6) . . . . ?

_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 0.000 0.000 0.000 471.4 85.2 ?
2 0.000 0.000 0.500 19.0 1.6 ?
3 0.089 0.304 0.880 8.9 0.5 ?
4 -0.089 0.696 0.120 8.9 0.6 ?
5 0.311 0.485 0.200 8.7 0.0 ?
6 0.420 0.120 0.522 10.0 0.8 ?
7 0.580 0.880 0.478 10.0 0.8 ?
8 0.689 0.515 0.800 8.7 0.0 ?

_shelx_SHELXL_version_number     2015/1
_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_tkc_octa_se_HCLO4
_database_code_depnum_ccdc_archive 'CCDC 1903728'
loop_
_audit_author_name
_audit_author_address
'Arindam Ghosh'
;NISER
India
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2019-03-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C72 H62 N2 S4 Se2), 6(Cl O4)'
_chemical_formula_sum            'C144 H124 Cl6 N4 O24 S8 Se4'
_chemical_formula_weight         3079.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C162 H182 N28 O16 S10 Se4 F1 '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   14.4054(5)
_cell_length_b                   18.9004(7)
_cell_length_c                   19.3632(6)
_cell_angle_alpha                107.869(3)
_cell_angle_beta                 107.260(3)
_cell_angle_gamma                105.339(3)
_cell_volume                     4409.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17068
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      75.9940
_cell_measurement_theta_min      3.5160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Golden
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2166
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.019
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  22.00   0.50   16.59    --    0.00  97.00 179.00  110
  2  ω    101.00 169.00   0.50   16.59    --  102.08  97.00 179.00  136
  3  ω     35.00 110.00   0.50   16.59    --  102.08 -97.00  72.00  150
  4  ω    -61.00  10.00   0.50   16.59    --    0.00 -57.00  30.00  142
  5  ω    -65.00   1.00   0.50   16.59    --    0.00 -37.00-120.00  132
  6  ω     -1.00  65.00   0.50   16.59    --    0.00  37.00 -30.00  132
  7  ω     -1.00  65.00   0.50   16.59    --    0.00  37.00-150.00  132
  8  ω    -10.00  61.00   0.50   16.59    --    0.00  57.00  60.00  142
  9  ω     39.00 118.00   0.50   16.59    --  102.08-125.00 -60.00  158
 10  ω     36.00 103.00   0.50   16.59    --  102.08 -30.00  60.00  134
 11  ω     39.00 105.00   0.50   16.59    --  102.08 -45.00 120.00  132
 12  ω     40.00 124.00   0.50   16.59    --  102.08 -77.00  60.00  168
 13  ω     36.00 103.00   0.50   16.59    --  102.08 -30.00 120.00  134
 14  ω     91.00 164.00   0.50   16.59    --  102.08  61.00 -60.00  146
 15  ω     34.00 104.00   0.50   16.59    --  102.08 -15.00 -90.00  140
 16  ω     40.00 124.00   0.50   16.59    --  102.08 -77.00 150.00  168
 17  ω     36.00 103.00   0.50   16.59    --  102.08 -30.00 -30.00  134
 18  ω     94.00 166.00   0.50   16.59    --  102.08 125.00  30.00  144
 19  ω     40.00 124.00   0.50   16.59    --  102.08 -77.00 -60.00  168
 20  ω    100.00 170.00   0.50   16.59    --  102.08  15.00 120.00  140
 21  ω    100.00 170.00   0.50   16.59    --  102.08  15.00 -90.00  140
 22  ω     34.00 109.00   0.50   16.59    --  102.08 -94.00-120.00  150
 23  ω     34.00 109.00   0.50   16.59    --  102.08 -94.00 150.00  150
 24  ω     34.00 104.00   0.50   16.59    --  102.08 -15.00 -30.00  140
 25  ω     34.00 109.00   0.50   16.59    --  102.08 -94.00 -60.00  150
 26  ω     36.00 103.00   0.50   16.59    --  102.08 -30.00 -90.00  134
 27  ω     39.00 118.00   0.50   16.59    --  102.08-125.00 150.00  158
 28  ω     80.00 164.00   0.50   16.59    --  102.08  77.00  90.00  168
 29  ω     39.00 118.00   0.50   16.59    --  102.08-125.00  60.00  158
 30  ω     34.00 104.00   0.50   16.59    --  102.08 -15.00  90.00  140
 31  ω     39.00 118.00   0.50   16.59    --  102.08-125.00  90.00  158
 32  ω     -1.00  65.00   0.50   16.59    --    0.00  37.00 -90.00  132
 33  ω    -67.00   1.00   0.50   16.59    --    0.00 -19.00 120.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0048295000
_diffrn_orient_matrix_UB_12      0.0488614000
_diffrn_orient_matrix_UB_13      -0.0507420000
_diffrn_orient_matrix_UB_21      0.0946390000
_diffrn_orient_matrix_UB_22      0.0733643000
_diffrn_orient_matrix_UB_23      0.0702402000
_diffrn_orient_matrix_UB_31      0.0763368000
_diffrn_orient_matrix_UB_32      -0.0298312000
_diffrn_orient_matrix_UB_33      -0.0300932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11412
_reflns_number_total             18011
_reflns_odcompleteness_completeness 99.82
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (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         2.527
_refine_diff_density_min         -3.896
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.609
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         18011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.1639
_refine_ls_restrained_S_all      1.609
_refine_ls_shift/su_max          3.037
_refine_ls_shift/su_mean         0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4114
_refine_ls_wR_factor_ref         0.4492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C58(H58), C48(H48), C39(H39), C52(H52), C56(H56), C47(H47),
 C65(H65), C16(H16), C42(H42), C3(H3), C6(H6), C31(H31), C2(H2A), C23(H23),
 C43(H43), C21(H21), C53(H53), C29(H29), C11(H11), C17(H17), C7(H7), C12(H12),
 C38(H38), C67(H67)
2.b Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C25(H25A,H25B,H25C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C70(H70A,H70B,H70C), C34(H34A,H34B,H34C), C24(H24A,H24B,H24C), C62(H62A,
 H62B,H62C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C71(H71A,H71B,H71C)
;
_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
Se2 Se 0.39471(7) 0.38228(6) 0.63273(5) 0.0424(3) Uani 1 1 d . . . . .
Se1 Se 0.82917(6) 0.57055(5) 0.33897(5) 0.0378(3) Uani 1 1 d . . . . .
S3 S 0.81121(15) 0.68523(14) 0.62222(11) 0.0453(7) Uani 1 1 d . . . . .
S1 S 1.14494(15) 0.74248(12) 0.53874(12) 0.0387(5) Uani 1 1 d . . . . .
S2 S 0.68649(16) 0.33261(13) 0.34474(13) 0.0448(6) Uani 1 1 d . . . . .
S4 S 0.68991(16) 0.60922(14) 0.74726(12) 0.0470(7) Uani 1 1 d . . . . .
Cl3 Cl 0.7224(3) 0.7134(2) 1.2526(2) 0.0805(10) Uani 1 1 d . . . . .
Cl1 Cl 0.9968(5) 0.5712(4) 0.7165(3) 0.146(2) Uani 1 1 d . . . . .
Cl2 Cl 0.6108(6) 0.3500(3) 0.5166(4) 0.157(3) Uani 1 1 d . . . . .
N1 N 1.3748(5) 0.8300(4) 0.6496(4) 0.044(2) Uani 1 1 d . . . . .
H1 H 1.323537 0.783325 0.626399 0.053 Uiso 1 1 calc R . . . .
N2 N 0.9068(5) 0.7327(4) 0.7974(4) 0.0384(19) Uani 1 1 d . . . . .
H2 H 0.854961 0.695615 0.754338 0.046 Uiso 1 1 calc R . . . .
C15 C 0.9241(6) 0.7709(5) 0.6585(5) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.9959(6) 0.8138(5) 0.7390(4) 0.036(2) Uani 1 1 d . . . . .
C57 C 1.7955(5) 0.9053(5) 0.9553(4) 0.0336(19) Uani 1 1 d . . . . .
C37 C 0.7904(6) 0.4884(5) 0.3715(5) 0.043(2) Uani 1 1 d . . . . .
C55 C 1.6907(6) 0.8436(5) 0.8129(4) 0.034(2) Uani 1 1 d . . . . .
C46 C 1.3757(5) 0.8898(5) 0.6260(4) 0.035(2) Uani 1 1 d . . . . .
C58 C 1.7065(6) 0.9090(5) 0.9679(4) 0.036(2) Uani 1 1 d . . . . .
H58 H 1.711839 0.930772 1.019645 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6997(5) 0.4154(5) 0.3228(5) 0.035(2) Uani 1 1 d . . . . .
C41 C 1.0275(6) 0.7006(5) 0.4564(4) 0.035(2) Uani 1 1 d . . . . .
O11 O 0.8048(6) 0.6892(6) 1.2489(5) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.9870(6) 0.7965(5) 0.8020(5) 0.042(2) Uani 1 1 d . . . . .
C51 C 1.4347(6) 0.7265(5) 0.7358(5) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.9242(6) 0.7386(5) 0.8740(4) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.8623(7) 0.6829(5) 0.8942(5) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.9478(6) 0.6250(5) 0.4362(5) 0.035(2) Uani 1 1 d . . . . .
C48 C 1.5230(6) 0.9372(4) 0.7365(5) 0.039(2) Uani 1 1 d . . . . .
H48 H 1.585800 0.971868 0.780795 0.047 Uiso 1 1 calc R . . . .
C19 C 0.9058(6) 0.6969(5) 0.9800(5) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.9488(6) 0.5829(5) 0.4829(5) 0.041(2) Uani 1 1 d . . . . .
H39 H 1.001305 0.603329 0.533902 0.050 Uiso 1 1 calc R . . . .
C52 C 1.4619(7) 0.6801(5) 0.7779(6) 0.047(3) Uani 1 1 d . . . . .
H52 H 1.524695 0.700196 0.822632 0.056 Uiso 1 1 calc R . . . .
C1 C 0.3268(6) 0.3821(5) 0.5330(5) 0.043(3) Uani 1 1 d . . . . .
C32 C 1.1912(6) 0.8840(5) 0.7765(4) 0.037(2) Uani 1 1 d . . . . .
C68 C 1.3479(6) 0.9483(5) 0.4731(5) 0.039(2) Uani 1 1 d . . . . .
C56 C 1.7858(6) 0.8728(5) 0.8786(5) 0.037(2) Uani 1 1 d . . . . .
H56 H 1.845260 0.870094 0.870025 0.045 Uiso 1 1 calc R . . . .
C49 C 1.4670(6) 0.8522(5) 0.7167(5) 0.037(2) Uani 1 1 d . . . . .
C44 C 1.1954(6) 0.8227(5) 0.5167(4) 0.037(2) Uani 1 1 d . . . . .
C47 C 1.4707(6) 0.9577(5) 0.6815(5) 0.037(2) Uani 1 1 d . . . . .
H47 H 1.492628 1.007801 0.679844 0.044 Uiso 1 1 calc R . . . .
C65 C 1.3198(7) 1.0854(5) 0.5486(5) 0.040(2) Uani 1 1 d . . . . .
H65 H 1.311173 1.131950 0.574607 0.048 Uiso 1 1 calc R . . . .
C013 C 0.9992(6) 0.6873(5) 1.0128(5) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.9260(6) 0.7933(5) 0.5940(4) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.980366 0.837514 0.600086 0.046 Uiso 1 1 calc R . . . .
C5 C 0.5924(6) 0.5229(5) 0.7310(5) 0.043(3) Uani 1 1 d . . . . .
C54 C 1.6013(6) 0.8474(5) 0.8264(5) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.4991(7) 0.4804(6) 0.6552(5) 0.054(3) Uani 1 1 d . . . . .
C59 C 1.6092(6) 0.8805(5) 0.9040(5) 0.040(2) Uani 1 1 d . . . . .
C45 C 1.2958(6) 0.8865(5) 0.5613(5) 0.036(2) Uani 1 1 d . . . . .
C69 C 1.3612(8) 0.8715(5) 0.4285(6) 0.057(3) Uani 1 1 d . . . . .
H69A H 1.380023 0.846289 0.463638 0.085 Uiso 1 1 calc GR . . . .
H69B H 1.415852 0.885593 0.410512 0.085 Uiso 1 1 calc GR . . . .
H69C H 1.295961 0.834760 0.383545 0.085 Uiso 1 1 calc GR . . . .
C64 C 1.3016(6) 1.0247(5) 0.5732(5) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.7648(6) 0.6194(5) 0.8418(4) 0.036(2) Uani 1 1 d . . . . .
C28 C 1.0798(6) 0.9613(5) 0.7718(4) 0.037(2) Uani 1 1 d . . . . .
C42 C 1.0241(6) 0.7463(5) 0.4136(5) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.966330 0.731627 0.366893 0.049 Uiso 1 1 calc R . . . .
C3 C 0.4763(6) 0.5021(5) 0.5934(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.521137 0.549244 0.595844 0.052 Uiso 1 1 calc R . . . .
C30 C 1.2721(6) 1.0275(5) 0.8157(5) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.8515(6) 0.7221(5) 1.0274(5) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.9903(8) 0.7268(6) 1.1414(5) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.6125(6) 0.5036(5) 0.7955(5) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.566924 0.459775 0.797459 0.051 Uiso 1 1 calc R . . . .
C31 C 1.2776(6) 0.9553(5) 0.8025(5) 0.038(2) Uani 1 1 d . . . . .
H31 H 1.343338 0.952506 0.811216 0.045 Uiso 1 1 calc R . . . .
C2 C 0.3860(7) 0.4526(6) 0.5287(6) 0.055(3) Uani 1 1 d . . . . .
H2A H 0.363875 0.463626 0.484351 0.066 Uiso 1 1 calc R . . . .
C63 C 1.3169(5) 0.9544(5) 0.5354(5) 0.0314(18) Uani 1 1 d . . . . .
C23 C 1.0375(7) 0.6993(6) 1.0911(5) 0.047(2) Uani 1 1 d . . . . .
H23 H 1.096935 0.688855 1.111383 0.056 Uiso 1 1 calc R . . . .
C43 C 1.1147(6) 0.8166(5) 0.4457(5) 0.045(2) Uani 1 1 d . . . . .
H43 H 1.122635 0.854692 0.424523 0.053 Uiso 1 1 calc R . . . .
C50 C 1.4942(6) 0.8087(5) 0.7556(5) 0.041(2) Uani 1 1 d . . . . .
C27 C 1.0895(6) 0.8882(5) 0.7609(4) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.8973(7) 0.7361(5) 1.1085(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.863591 0.752150 1.140880 0.059 Uiso 1 1 calc R . . . .
C53 C 1.3866(7) 0.6022(5) 0.7464(6) 0.043(2) Uani 1 1 d . . . . .
H53 H 1.392695 0.565629 0.768732 0.052 Uiso 1 1 calc R . . . .
C29 C 1.1722(7) 1.0310(6) 0.7991(5) 0.046(2) Uani 1 1 d . . . . .
H29 H 1.166405 1.080286 0.806146 0.055 Uiso 1 1 calc R . . . .
C25 C 0.7493(7) 0.7321(6) 0.9954(5) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.746064 0.746982 0.951831 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.745469 0.773572 1.036711 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.691030 0.682082 0.977124 0.075 Uiso 1 1 calc GR . . . .
C11 C 1.0148(6) 0.8090(5) 0.9271(4) 0.040(2) Uani 1 1 d . . . . .
H11 H 1.044496 0.827897 0.982260 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8404(6) 0.7437(5) 0.5229(4) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.829983 0.751685 0.476608 0.047 Uiso 1 1 calc R . . . .
C7 C 0.7097(7) 0.5581(5) 0.8575(5) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.735633 0.553872 0.905443 0.055 Uiso 1 1 calc R . . . .
C12 C 1.0520(5) 0.8451(5) 0.8839(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 1.110157 0.893320 0.904801 0.042 Uiso 1 1 calc R . . . .
C18 C 0.7699(6) 0.6792(6) 0.5275(4) 0.040(2) Uani 1 1 d . . . . .
C38 C 0.8652(6) 0.5066(5) 0.4484(5) 0.045(2) Uani 1 1 d . . . . .
H38 H 0.859494 0.471686 0.473243 0.054 Uiso 1 1 calc R . . . .
C60 C 1.6840(7) 0.8096(6) 0.7293(5) 0.053(3) Uani 1 1 d . . . . .
H60A H 1.748836 0.803861 0.731042 0.079 Uiso 1 1 calc GR . . . .
H60B H 1.672466 0.845490 0.704894 0.079 Uiso 1 1 calc GR . . . .
H60C H 1.626452 0.757676 0.698725 0.079 Uiso 1 1 calc GR . . . .
C61 C 1.5150(6) 0.8870(6) 0.9200(5) 0.047(3) Uani 1 1 d . . . . .
H61A H 1.474555 0.836869 0.918767 0.071 Uiso 1 1 calc GR . . . .
H61B H 1.471756 0.898408 0.880071 0.071 Uiso 1 1 calc GR . . . .
H61C H 1.538595 0.929700 0.971538 0.071 Uiso 1 1 calc GR . . . .
O12 O 0.7425(8) 0.7520(5) 1.3360(5) 0.094(3) Uani 1 1 d . . . . .
C67 C 1.3615(7) 1.0100(5) 0.4483(5) 0.045(2) Uani 1 1 d . . . . .
H67 H 1.378459 1.003965 0.404679 0.054 Uiso 1 1 calc R . . . .
C70 C 1.2641(8) 1.0330(6) 0.6392(6) 0.051(3) Uani 1 1 d . . . . .
H70A H 1.318552 1.037776 0.685441 0.076 Uiso 1 1 calc GR . . . .
H70B H 1.201828 0.986179 0.622077 0.076 Uiso 1 1 calc GR . . . .
H70C H 1.248124 1.080336 0.651983 0.076 Uiso 1 1 calc GR . . . .
C66 C 1.3508(7) 1.0805(6) 0.4862(6) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.9757(7) 0.9677(6) 0.7589(6) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.925287 0.930261 0.705897 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.982908 1.021652 0.765733 0.077 Uiso 1 1 calc GR . . . .
H34C H 0.951861 0.955294 0.796727 0.077 Uiso 1 1 calc GR . . . .
C24 C 1.0575(7) 0.6588(6) 0.9642(5) 0.051(3) Uani 1 1 d . . . . .
H24A H 1.007585 0.617074 0.912927 0.077 Uiso 1 1 calc GR . . . .
H24B H 1.103237 0.637927 0.991193 0.077 Uiso 1 1 calc GR . . . .
H24C H 1.098815 0.703281 0.957739 0.077 Uiso 1 1 calc GR . . . .
C62 C 1.8985(6) 0.9332(6) 1.0262(5) 0.046(3) Uani 1 1 d . . . . .
H62A H 1.919990 0.989115 1.059609 0.069 Uiso 1 1 calc GR . . . .
H62B H 1.951964 0.926370 1.007813 0.069 Uiso 1 1 calc GR . . . .
H62C H 1.888916 0.901623 1.055950 0.069 Uiso 1 1 calc GR . . . .
C26 C 1.0344(8) 0.7419(8) 1.2274(6) 0.068(4) Uani 1 1 d . . . . .
H26A H 0.994042 0.697333 1.234296 0.101 Uiso 1 1 calc GR . . . .
H26B H 1.030716 0.790617 1.258826 0.101 Uiso 1 1 calc GR . . . .
H26C H 1.106666 0.747450 1.244174 0.101 Uiso 1 1 calc GR . . . .
C33 C 1.2051(6) 0.8073(5) 0.7659(5) 0.045(2) Uani 1 1 d . . . . .
H33A H 1.270644 0.811718 0.761143 0.067 Uiso 1 1 calc GR . . . .
H33B H 1.147759 0.764323 0.718499 0.067 Uiso 1 1 calc GR . . . .
H33C H 1.205880 0.796012 0.811063 0.067 Uiso 1 1 calc GR . . . .
C35 C 1.3659(7) 1.1053(6) 0.8480(5) 0.054(3) Uani 1 1 d . . . . .
H35A H 1.373207 1.140939 0.898594 0.081 Uiso 1 1 calc GR . . . .
H35B H 1.355714 1.130218 0.811535 0.081 Uiso 1 1 calc GR . . . .
H35C H 1.428512 1.094266 0.854422 0.081 Uiso 1 1 calc GR . . . .
O10 O 0.6269(8) 0.6399(7) 1.2136(6) 0.123(5) Uani 1 1 d . . . . .
O6 O 0.5281(11) 0.3439(11) 0.4541(11) 0.208(9) Uani 1 1 d . . . . .
C71 C 1.3629(10) 1.1425(8) 0.4554(8) 0.078(4) Uani 1 1 d . . . . .
H71A H 1.297153 1.148759 0.437300 0.117 Uiso 1 1 calc GR . . . .
H71B H 1.383036 1.126634 0.411842 0.117 Uiso 1 1 calc GR . . . .
H71C H 1.416527 1.192913 0.496910 0.117 Uiso 1 1 calc GR . . . .
O9 O 0.7123(11) 0.7616(8) 1.2136(8) 0.135(5) Uani 1 1 d . . . . .
O8 O 0.6227(17) 0.2774(7) 0.4855(10) 0.208(9) Uani 1 1 d . . . . .
O7 O 0.5627(10) 0.3291(11) 0.5682(8) 0.179(7) Uani 1 1 d . . . . .
O5 O 0.7075(11) 0.4403(12) 0.5632(12) 0.199(8) Uani 1 1 d . . . . .
O2 O 1.0772(12) 0.6312(13) 0.7883(9) 0.257(13) Uani 1 1 d . . . . .
O1 O 0.8949(11) 0.5674(8) 0.7239(9) 0.147(6) Uani 1 1 d . . . . .
O20 O 1.011(3) 0.557(3) 0.6534(18) 0.45(3) Uani 1 1 d . . . . .
O17 O 0.976(4) 0.5033(14) 0.718(3) 0.67(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se2 C1 1.887(10) . ?
Se2 C4 1.879(9) . ?
Se1 C37 1.863(9) . ?
Se1 C40 1.870(9) . ?
S3 C15 1.729(8) . ?
S3 C18 1.709(8) . ?
S1 C41 1.717(8) . ?
S1 C44 1.735(8) . ?
S2 C36 1.722(9) . ?
S2 C51 1.736(8) 2_766 ?
S4 C5 1.715(8) . ?
S4 C8 1.748(9) . ?
Cl3 O11 1.393(9) . ?
Cl3 O12 1.452(8) . ?
Cl3 O10 1.457(10) . ?
Cl3 O9 1.359(12) . ?
Cl1 O2 1.394(14) . ?
Cl1 O1 1.501(12) . ?
Cl1 O20 1.262(15) . ?
Cl1 O17 1.25(2) . ?
Cl2 O6 1.372(14) . ?
Cl2 O8 1.397(10) . ?
Cl2 O7 1.465(12) . ?
Cl2 O5 1.649(17) . ?
N1 H1 0.8600 . ?
N1 C46 1.343(11) . ?
N1 C49 1.405(11) . ?
N2 H2 0.8600 . ?
N2 C13 1.390(8) . ?
N2 C10 1.391(10) . ?
C15 C14 1.407(10) . ?
C15 C16 1.441(11) . ?
C14 C13 1.388(12) . ?
C14 C27 1.506(9) . ?
C57 C58 1.389(10) . ?
C57 C56 1.370(9) . ?
C57 C62 1.515(12) . ?
C37 C36 1.419(8) . ?
C37 C38 1.426(13) . ?
C55 C56 1.391(11) . ?
C55 C54 1.402(10) . ?
C55 C60 1.511(10) . ?
C46 C47 1.424(9) . ?
C46 C45 1.399(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.396(12) . ?
C36 C53 1.404(12) 2_766 ?
C41 C40 1.427(9) . ?
C41 C42 1.368(13) . ?
C13 C12 1.416(9) . ?
C51 S2 1.736(8) 2_766 ?
C51 C52 1.420(14) . ?
C51 C50 1.425(10) . ?
C10 C9 1.421(9) . ?
C10 C11 1.407(9) . ?
C9 C19 1.499(12) . ?
C9 C8 1.400(10) . ?
C40 C39 1.375(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.459(9) . ?
C48 C47 1.335(13) . ?
C19 C013 1.392(14) . ?
C19 C20 1.429(10) . ?
C39 H39 0.9300 . ?
C39 C38 1.409(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(9) . ?
C1 C2 1.420(11) . ?
C1 C18 1.414(10) 2_666 ?
C32 C31 1.394(9) . ?
C32 C27 1.434(12) . ?
C32 C33 1.476(14) . ?
C68 C69 1.537(12) . ?
C68 C63 1.389(9) . ?
C68 C67 1.382(13) . ?
C56 H56 0.9300 . ?
C49 C50 1.331(14) . ?
C44 C45 1.410(9) . ?
C44 C43 1.462(13) . ?
C47 H47 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.364(12) . ?
C65 C66 1.394(11) . ?
C013 C23 1.371(12) . ?
C013 C24 1.510(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(10) . ?
C5 C4 1.463(11) . ?
C5 C6 1.378(13) . ?
C54 C59 1.394(10) . ?
C54 C50 1.525(11) . ?
C4 C3 1.359(14) . ?
C59 C61 1.506(10) . ?
C45 C63 1.506(11) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C64 C63 1.415(12) . ?
C64 C70 1.511(10) . ?
C8 C7 1.391(11) . ?
C28 C27 1.382(13) . ?
C28 C29 1.420(10) . ?
C28 C34 1.489(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.345(12) . ?
C30 C31 1.337(13) . ?
C30 C29 1.402(13) . ?
C30 C35 1.504(10) . ?
C20 C21 1.416(12) . ?
C20 C25 1.505(14) . ?
C22 C23 1.397(12) . ?
C22 C21 1.384(15) . ?
C22 C26 1.497(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(11) . ?
C31 H31 0.9300 . ?
C2 H2A 0.9300 . ?
C23 H23 0.9300 . ?
C43 H43 0.9300 . ?
C21 H21 0.9300 . ?
C53 C36 1.404(12) 2_766 ?
C53 H53 0.9300 . ?
C29 H29 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.369(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.410(10) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C18 C1 1.414(10) 2_666 ?
C38 H38 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C67 H67 0.9300 . ?
C67 C66 1.383(13) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C66 C71 1.464(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9601 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?

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
C4 Se2 C1 85.9(4) . . ?
C37 Se1 C40 87.1(4) . . ?
C18 S3 C15 93.7(4) . . ?
C41 S1 C44 92.9(4) . . ?
C36 S2 C51 93.2(4) . 2_766 ?
C5 S4 C8 91.3(4) . . ?
O11 Cl3 O12 107.9(6) . . ?
O11 Cl3 O10 106.5(7) . . ?
O12 Cl3 O10 108.7(5) . . ?
O9 Cl3 O11 110.4(7) . . ?
O9 Cl3 O12 113.4(8) . . ?
O9 Cl3 O10 109.7(9) . . ?
O2 Cl1 O1 106.2(11) . . ?
O2 Cl1 O17 111(3) . . ?
O1 Cl1 O17 86.1(17) . . ?
O20 Cl1 O2 119(2) . . ?
O20 Cl1 O1 126.2(19) . . ?
O20 Cl1 O17 102(2) . . ?
O6 Cl2 O7 104.1(12) . . ?
O6 Cl2 O5 113.0(12) . . ?
O8 Cl2 O6 102.9(13) . . ?
O8 Cl2 O7 96.7(9) . . ?
O8 Cl2 O5 124.9(12) . . ?
O7 Cl2 O5 112.4(10) . . ?
C46 N1 H1 123.9 . . ?
C46 N1 C49 112.3(6) . . ?
C49 N1 H1 123.8 . . ?
C13 N2 H2 125.6 . . ?
C13 N2 C10 108.9(6) . . ?
C10 N2 H2 125.6 . . ?
C14 C15 S3 124.6(6) . . ?
C14 C15 C16 126.9(7) . . ?
C16 C15 S3 108.3(5) . . ?
C15 C14 C27 117.8(7) . . ?
C13 C14 C15 126.4(7) . . ?
C13 C14 C27 115.8(6) . . ?
C58 C57 C62 119.5(7) . . ?
C56 C57 C58 118.5(7) . . ?
C56 C57 C62 122.0(7) . . ?
C36 C37 Se1 123.0(7) . . ?
C36 C37 C38 125.2(8) . . ?
C38 C37 Se1 111.7(5) . . ?
C56 C55 C54 118.3(6) . . ?
C56 C55 C60 120.9(7) . . ?
C54 C55 C60 120.8(7) . . ?
N1 C46 C47 106.8(7) . . ?
N1 C46 C45 126.1(7) . . ?
C45 C46 C47 127.1(8) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.0(7) . . ?
C59 C58 H58 119.5 . . ?
C37 C36 S2 120.3(7) . . ?
C53 C36 S2 110.9(5) 2_766 . ?
C53 C36 C37 128.8(9) 2_766 . ?
C40 C41 S1 121.6(8) . . ?
C42 C41 S1 112.0(5) . . ?
C42 C41 C40 126.4(8) . . ?
N2 C13 C14 126.6(7) . . ?
N2 C13 C12 106.8(7) . . ?
C14 C13 C12 126.2(7) . . ?
C52 C51 S2 108.9(5) . 2_766 ?
C52 C51 C50 126.8(8) . . ?
C50 C51 S2 124.2(8) . 2_766 ?
N2 C10 C9 126.1(6) . . ?
N2 C10 C11 107.3(6) . . ?
C11 C10 C9 126.6(7) . . ?
C10 C9 C19 115.7(7) . . ?
C8 C9 C10 125.5(8) . . ?
C8 C9 C19 118.8(7) . . ?
C41 C40 Se1 122.2(7) . . ?
C39 C40 Se1 112.2(5) . . ?
C39 C40 C41 125.6(8) . . ?
C49 C48 H48 125.0 . . ?
C47 C48 H48 125.0 . . ?
C47 C48 C49 109.9(7) . . ?
C013 C19 C9 120.1(7) . . ?
C013 C19 C20 121.0(8) . . ?
C20 C19 C9 118.9(9) . . ?
C40 C39 H39 122.1 . . ?
C40 C39 C38 115.7(8) . . ?
C38 C39 H39 122.2 . . ?
C51 C52 H52 122.9 . . ?
C53 C52 C51 114.2(9) . . ?
C53 C52 H52 122.9 . . ?
C2 C1 Se2 110.1(6) . . ?
C18 C1 Se2 124.2(7) 2_666 . ?
C18 C1 C2 125.6(9) 2_666 . ?
C31 C32 C27 117.7(9) . . ?
C31 C32 C33 120.6(8) . . ?
C27 C32 C33 121.7(7) . . ?
C63 C68 C69 120.6(8) . . ?
C67 C68 C69 119.7(7) . . ?
C67 C68 C63 119.6(8) . . ?
C57 C56 C55 122.6(7) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
N1 C49 C48 102.4(8) . . ?
C50 C49 N1 129.2(6) . . ?
C50 C49 C48 128.4(8) . . ?
C45 C44 S1 126.4(7) . . ?
C45 C44 C43 124.5(8) . . ?
C43 C44 S1 109.1(5) . . ?
C46 C47 H47 125.8 . . ?
C48 C47 C46 108.4(7) . . ?
C48 C47 H47 125.8 . . ?
C64 C65 H65 118.7 . . ?
C64 C65 C66 122.6(8) . . ?
C66 C65 H65 118.7 . . ?
C19 C013 C24 122.6(8) . . ?
C23 C013 C19 119.6(8) . . ?
C23 C013 C24 117.7(9) . . ?
C15 C16 H16 122.9 . . ?
C17 C16 C15 114.1(7) . . ?
C17 C16 H16 123.0 . . ?
C4 C5 S4 119.4(8) . . ?
C6 C5 S4 113.0(6) . . ?
C6 C5 C4 127.6(8) . . ?
C55 C54 C59 120.2(8) . . ?
C55 C54 C50 119.1(6) . . ?
C59 C54 C50 120.5(7) . . ?
C5 C4 Se2 120.6(8) . . ?
C3 C4 Se2 111.8(6) . . ?
C3 C4 C5 127.6(8) . . ?
C58 C59 C54 119.3(7) . . ?
C58 C59 C61 119.4(7) . . ?
C54 C59 C61 121.3(8) . . ?
C46 C45 C44 124.6(8) . . ?
C46 C45 C63 118.9(6) . . ?
C44 C45 C63 116.5(8) . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C64 C63 119.3(7) . . ?
C65 C64 C70 119.6(8) . . ?
C63 C64 C70 121.1(8) . . ?
C9 C8 S4 124.0(7) . . ?
C7 C8 S4 109.5(6) . . ?
C7 C8 C9 126.4(9) . . ?
C27 C28 C29 118.4(8) . . ?
C27 C28 C34 121.0(7) . . ?
C29 C28 C34 120.5(9) . . ?
C41 C42 H42 122.8 . . ?
C41 C42 C43 114.5(8) . . ?
C43 C42 H42 122.8 . . ?
C4 C3 H3 121.5 . . ?
C2 C3 C4 117.1(8) . . ?
C2 C3 H3 121.4 . . ?
C31 C30 C29 117.8(7) . . ?
C31 C30 C35 124.4(8) . . ?
C29 C30 C35 117.8(9) . . ?
C19 C20 C25 123.7(8) . . ?
C21 C20 C19 116.4(9) . . ?
C21 C20 C25 119.9(7) . . ?
C23 C22 C26 121.8(10) . . ?
C21 C22 C23 117.8(8) . . ?
C21 C22 C26 120.3(9) . . ?
C5 C6 H6 124.3 . . ?
C5 C6 C7 111.4(7) . . ?
C7 C6 H6 124.3 . . ?
C32 C31 H31 117.9 . . ?
C30 C31 C32 124.2(8) . . ?
C30 C31 H31 117.9 . . ?
C1 C2 H2A 122.5 . . ?
C3 C2 C1 115.1(10) . . ?
C3 C2 H2A 122.5 . . ?
C68 C63 C45 121.1(8) . . ?
C68 C63 C64 119.1(8) . . ?
C64 C63 C45 119.8(6) . . ?
C013 C23 C22 122.2(10) . . ?
C013 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C44 C43 H43 124.2 . . ?
C42 C43 C44 111.5(8) . . ?
C42 C43 H43 124.3 . . ?
C51 C50 C54 115.0(9) . . ?
C49 C50 C51 126.4(8) . . ?
C49 C50 C54 118.5(7) . . ?
C32 C27 C14 119.0(8) . . ?
C28 C27 C14 120.8(7) . . ?
C28 C27 C32 120.0(7) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.8(8) . . ?
C22 C21 H21 118.6 . . ?
C36 C53 H53 123.6 2_766 . ?
C52 C53 C36 112.7(9) . 2_766 ?
C52 C53 H53 123.7 . . ?
C28 C29 C30 121.8(9) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C11 H11 125.8 . . ?
C12 C11 C10 108.4(7) . . ?
C12 C11 H11 125.8 . . ?
C16 C17 H17 123.6 . . ?
C16 C17 C18 112.9(8) . . ?
C18 C17 H17 123.6 . . ?
C8 C7 H7 122.7 . . ?
C6 C7 C8 114.7(9) . . ?
C6 C7 H7 122.7 . . ?
C13 C12 H12 125.8 . . ?
C11 C12 C13 108.4(6) . . ?
C11 C12 H12 125.8 . . ?
C1 C18 S3 120.5(6) 2_666 . ?
C1 C18 C17 128.4(8) 2_666 . ?
C17 C18 S3 111.0(6) . . ?
C37 C38 H38 123.4 . . ?
C39 C38 C37 113.3(8) . . ?
C39 C38 H38 123.3 . . ?
C55 C60 H60A 109.4 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.4 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C68 C67 H67 118.9 . . ?
C68 C67 C66 122.3(7) . . ?
C66 C67 H67 118.9 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.4 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C66 C71 123.1(10) . . ?
C67 C66 C65 117.1(8) . . ?
C67 C66 C71 119.6(8) . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C013 C24 H24A 109.4 . . ?
C013 C24 H24B 109.4 . . ?
C013 C24 H24C 109.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.4 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.4 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.4 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C66 C71 H71A 109.6 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.4 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

_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 -0.329 0.116 0.616 1351.2 368.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.033
_oxdiff_exptl_absorpt_empirical_full_min 0.111
