# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SD_Co29
_database_code_depnum_ccdc_archive 'CCDC 2408554'
loop_
_audit_author_name
_audit_author_address
'Saurav Ghosh'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H138 Cr N8 S10'
_chemical_formula_iupac          ?
_chemical_formula_weight         1920.86
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   17.5855(9)
_cell_length_b                   17.6236(9)
_cell_length_c                   35.3864(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10966.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9562
_cell_measurement_theta_min      2.1601
_cell_measurement_theta_max      24.3501
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       'Royal blue'
_exptl_crystal_colour            Needle
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.119
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4104

_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.72

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            122131
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         70.65
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             20834
_reflns_number_gt                17712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.994

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1229
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.853
_refine_ls_number_reflns         20834
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     84
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.051(6)

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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.26908(3) 0.44379(3) 0.35556(2) 0.02535(14) Uani d . . . 1.000000 . .
S S1 0.40031(5) 0.41213(6) 0.35820(3) 0.0323(2) Uani d . . . 1.000000 . .
S S2 0.49945(9) 0.30810(9) 0.49444(4) 0.0647(4) Uani d . . . 1.000000 . .
S S3 0.26657(5) 0.45052(6) 0.42260(3) 0.0318(2) Uani d . . . 1.000000 . .
S S4 0.28719(6) 0.43899(5) 0.28914(3) 0.0317(2) Uani d . . . 1.000000 . .
S S5 0.42145(7) 0.68699(6) 0.22664(3) 0.0461(3) Uani d . . . 1.000000 . .
S S6 0.28148(6) 0.57903(5) 0.35303(3) 0.0310(2) Uani d . . . 1.000000 . .
S S7 0.25366(5) 0.31054(5) 0.34945(3) 0.0321(2) Uani d . . . 1.000000 . .
S S8 -0.02054(7) 0.22096(7) 0.29437(4) 0.0521(3) Uani d . . . 1.000000 . .
S S9 0.13318(5) 0.45790(5) 0.35626(3) 0.0320(2) Uani d . . . 1.000000 . .
S S10 0.43697(7) 0.75823(7) 0.50968(4) 0.0531(3) Uani d . . . 1.000000 . .
N N3 0.3770(2) 0.38249(19) 0.46570(9) 0.0336(7) Uani d . . . 1.000000 . .
N N4 0.4631(2) 0.3528(2) 0.42316(9) 0.0352(8) Uani d . . . 1.000000 . .
N N5 0.35617(19) 0.55594(17) 0.25085(9) 0.0297(7) Uani d . . . 1.000000 . .
N N6 0.34973(19) 0.64899(16) 0.29215(9) 0.0284(7) Uani d . . . 1.000000 . .
N N10 0.04158(18) 0.34598(18) 0.32698(9) 0.0305(7) Uani d . . . 1.000000 . .
N N11 0.1216(2) 0.25088(18) 0.32028(10) 0.0334(7) Uani d . . . 1.000000 . .
N N12 0.4823(2) 0.8664(2) 0.55987(11) 0.0428(9) Uani d . . . 1.000000 . .
N N13 0.3608(2) 0.8667(2) 0.54860(11) 0.0423(9) Uani d . . . 1.000000 . .
C C1 0.4468(3) 0.3475(3) 0.46153(12) 0.0404(10) Uani d . . . 1.000000 . .
C C2 0.5297(2) 0.3237(2) 0.40508(12) 0.0375(9) Uani d . . . 1.000000 . .
C C3 0.5299(3) 0.2479(3) 0.39273(13) 0.0439(10) Uani d . . . 1.000000 . .
C C4 0.4614(4) 0.1964(3) 0.39744(18) 0.0661(16) Uani d . . . 1.000000 . .
H H4 0.421033 0.225588 0.410978 0.079000 Uiso calc U . R 1.000000 . .
C C5 0.4297(4) 0.1721(4) 0.3594(2) 0.086(2) Uani d . . . 1.000000 . .
H H5A 0.383804 0.141522 0.363298 0.130000 Uiso calc U . R 1.000000 . .
H H5B 0.467786 0.142035 0.345880 0.130000 Uiso calc U . R 1.000000 . .
H H5C 0.416871 0.217249 0.344513 0.130000 Uiso calc U . R 1.000000 . .
C C6 0.4827(7) 0.1283(5) 0.4219(3) 0.124(4) Uani d . . . 1.000000 . .
H H6A 0.438762 0.094425 0.424248 0.186000 Uiso calc U . R 1.000000 . .
H H6B 0.498108 0.145875 0.447027 0.186000 Uiso calc U . R 1.000000 . .
H H6C 0.524970 0.100781 0.410112 0.186000 Uiso calc U . R 1.000000 . .
C C7 0.5952(3) 0.2222(3) 0.37471(15) 0.0550(13) Uani d . . . 1.000000 . .
H H7 0.597596 0.171150 0.366215 0.066000 Uiso calc U . R 1.000000 . .
C C8 0.6560(3) 0.2690(3) 0.36898(18) 0.0656(16) Uani d . . . 1.000000 . .
H H8 0.700004 0.249853 0.356659 0.079000 Uiso calc U . R 1.000000 . .
C C9 0.6546(3) 0.3430(4) 0.3807(2) 0.0746(19) Uani d . . . 1.000000 . .
H H9 0.697310 0.374709 0.376115 0.089000 Uiso calc U . R 1.000000 . .
C C10 0.5904(3) 0.3724(3) 0.39943(16) 0.0529(12) Uani d . . . 1.000000 . .
C C11 0.5900(3) 0.4541(4) 0.4128(2) 0.076(2) Uani d . . . 1.000000 . .
H H11 0.538803 0.466719 0.423308 0.114000 Uiso calc U . R 1.000000 A 1
C C12 0.6075(10) 0.5088(8) 0.3769(5) 0.085(4) Uani d U P . 0.71(2) B 1
H H12A 0.609760 0.561660 0.385316 0.127000 Uiso calc U P R 0.71(2) B 1
H H12B 0.566893 0.503110 0.358092 0.127000 Uiso calc U P R 0.71(2) B 1
H H12C 0.656237 0.494454 0.365529 0.127000 Uiso calc U P R 0.71(2) B 1
C C13 0.6481(10) 0.4686(10) 0.4415(5) 0.092(5) Uani d U P . 0.71(2) B 1
H H13A 0.648153 0.522688 0.448036 0.138000 Uiso calc U P R 0.71(2) B 1
H H13B 0.698134 0.454284 0.431674 0.138000 Uiso calc U P R 0.71(2) B 1
H H13C 0.636836 0.438617 0.464176 0.138000 Uiso calc U P R 0.71(2) B 1
C C12' 0.621(2) 0.510(3) 0.3951(11) 0.091(11) Uani d U P . 0.29(2) B 2
H H12D 0.606660 0.558137 0.407461 0.137000 Uiso calc U P R 0.29(2) B 2
H H12E 0.603210 0.511080 0.368820 0.137000 Uiso calc U P R 0.29(2) B 2
H H12F 0.676392 0.504938 0.395527 0.137000 Uiso calc U P R 0.29(2) B 2
C C13' 0.630(2) 0.451(2) 0.4577(11) 0.082(10) Uani d U P . 0.29(2) B 2
H H13D 0.620779 0.499601 0.470694 0.123000 Uiso calc U P R 0.29(2) B 2
H H13E 0.685287 0.443218 0.455560 0.123000 Uiso calc U P R 0.29(2) B 2
H H13F 0.607614 0.409804 0.472244 0.123000 Uiso calc U P R 0.29(2) B 2
C C14 0.3380(3) 0.3945(2) 0.50098(11) 0.0361(9) Uani d . . . 1.000000 . .
C C15 0.2779(3) 0.3458(2) 0.51015(12) 0.0417(10) Uani d . . . 1.000000 . .
C C16 0.2383(4) 0.3616(3) 0.54379(14) 0.0573(14) Uani d . . . 1.000000 . .
H H16 0.197485 0.329908 0.551579 0.069000 Uiso calc U . R 1.000000 . .
C C17 0.2591(4) 0.4235(4) 0.56541(13) 0.0691(18) Uani d . . . 1.000000 . .
H H17 0.231254 0.434558 0.587736 0.083000 Uiso calc U . R 1.000000 . .
C C18 0.3192(4) 0.4695(3) 0.55549(15) 0.0624(16) Uani d . . . 1.000000 . .
H H18 0.332568 0.511045 0.571290 0.075000 Uiso calc U . R 1.000000 . .
C C19 0.3602(3) 0.4562(3) 0.52297(12) 0.0468(11) Uani d . . . 1.000000 . .
C C20 0.4261(4) 0.5071(3) 0.51069(17) 0.0593(14) Uani d . . . 1.000000 . .
H H20 0.465176 0.475549 0.497525 0.089000 Uiso calc U . R 1.000000 B 1
C C21 0.4639(13) 0.5470(13) 0.5460(6) 0.091(7) Uani d U P . 0.71(2) B 1
H H21A 0.511052 0.572100 0.538127 0.136000 Uiso calc U P R 0.71(2) B 1
H H21B 0.475270 0.508939 0.565322 0.136000 Uiso calc U P R 0.71(2) B 1
H H21C 0.428735 0.584859 0.556332 0.136000 Uiso calc U P R 0.71(2) B 1
C C21' 0.480(3) 0.531(3) 0.5411(16) 0.071(12) Uani d U P . 0.29(2) B 2
H H21D 0.521161 0.561638 0.530077 0.106000 Uiso calc U P R 0.29(2) B 2
H H21E 0.502472 0.485600 0.552988 0.106000 Uiso calc U P R 0.29(2) B 2
H H21F 0.453319 0.560631 0.560215 0.106000 Uiso calc U P R 0.29(2) B 2
C C22 0.4000(4) 0.5693(3) 0.48446(16) 0.0653(16) Uani d . . . 1.000000 . .
H H22A 0.444035 0.599217 0.476253 0.098000 Uiso calc U . R 1.000000 . .
H H22B 0.364000 0.602360 0.497720 0.098000 Uiso calc U . R 1.000000 . .
H H22C 0.375138 0.546866 0.462354 0.098000 Uiso calc U . R 1.000000 . .
C C23 0.2563(3) 0.2786(3) 0.48570(15) 0.0547(13) Uani d . . . 1.000000 . .
H H23 0.287206 0.285930 0.462262 0.082000 Uiso calc U . R 1.000000 B 1
C C24 0.1745(4) 0.2832(4) 0.4717(2) 0.090(2) Uani d . . . 1.000000 . .
H H24A 0.164609 0.241262 0.454174 0.135000 Uiso calc U . R 1.000000 . .
H H24B 0.166731 0.331611 0.458580 0.135000 Uiso calc U . R 1.000000 . .
H H24C 0.139691 0.279804 0.493206 0.135000 Uiso calc U . R 1.000000 . .
C C25 0.2886(15) 0.2060(9) 0.5028(5) 0.120(7) Uani d U P . 0.71(2) B 1
H H25A 0.279170 0.163450 0.485583 0.181000 Uiso calc U P R 0.71(2) B 1
H H25B 0.263878 0.196077 0.527097 0.181000 Uiso calc U P R 0.71(2) B 1
H H25C 0.343452 0.211900 0.506619 0.181000 Uiso calc U P R 0.71(2) B 1
C C25' 0.2460(17) 0.2056(16) 0.5110(11) 0.068(8) Uani d U P . 0.29(2) B 2
H H25D 0.231105 0.162633 0.495075 0.101000 Uiso calc U P R 0.29(2) B 2
H H25E 0.206397 0.214922 0.529951 0.101000 Uiso calc U P R 0.29(2) B 2
H H25F 0.294059 0.193934 0.523772 0.101000 Uiso calc U P R 0.29(2) B 2
C C26 0.3212(2) 0.5272(2) 0.28255(10) 0.0283(8) Uani d . . . 1.000000 . .
C C27 0.3763(2) 0.6311(2) 0.25626(11) 0.0318(8) Uani d . . . 1.000000 . .
C C28 0.2919(3) 0.7737(2) 0.29424(12) 0.0382(9) Uani d . . . 1.000000 . .
C C29 0.2377(3) 0.7521(3) 0.26265(15) 0.0532(12) Uani d . . . 1.000000 . .
H H29 0.258244 0.706700 0.249095 0.080000 Uiso calc U . R 1.000000 B 1
C C30 0.2237(4) 0.8151(4) 0.23434(17) 0.0675(15) Uani d . . . 1.000000 . .
H H30A 0.193014 0.795606 0.213357 0.101000 Uiso calc U . R 1.000000 . .
H H30B 0.272488 0.833602 0.224640 0.101000 Uiso calc U . R 1.000000 . .
H H30C 0.196549 0.856809 0.246720 0.101000 Uiso calc U . R 1.000000 . .
C C31 0.1596(10) 0.7292(11) 0.2834(5) 0.073(4) Uani d U P . 0.71(2) B 1
H H31A 0.121913 0.713978 0.264426 0.109000 Uiso calc U P R 0.71(2) B 1
H H31B 0.140292 0.772840 0.297630 0.109000 Uiso calc U P R 0.71(2) B 1
H H31C 0.168890 0.686859 0.300728 0.109000 Uiso calc U P R 0.71(2) B 1
C C31' 0.173(2) 0.708(2) 0.2711(10) 0.062(9) Uani d U P . 0.29(2) B 2
H H31D 0.152789 0.685645 0.247796 0.093000 Uiso calc U P R 0.29(2) B 2
H H31E 0.134002 0.740095 0.282763 0.093000 Uiso calc U P R 0.29(2) B 2
H H31F 0.187031 0.667263 0.288685 0.093000 Uiso calc U P R 0.29(2) B 2
C C32 0.2861(3) 0.8439(3) 0.31185(14) 0.0510(12) Uani d . . . 1.000000 . .
H H32 0.249013 0.879054 0.303200 0.061000 Uiso calc U . R 1.000000 . .
C C33 0.3321(3) 0.8637(3) 0.34116(14) 0.0511(12) Uani d . . . 1.000000 . .
H H33 0.326320 0.911848 0.352929 0.061000 Uiso calc U . R 1.000000 . .
C C34 0.3875(3) 0.8135(3) 0.35390(13) 0.0472(11) Uani d . . . 1.000000 . .
H H34 0.420005 0.828147 0.374079 0.057000 Uiso calc U . R 1.000000 . .
C C35 0.3962(2) 0.7423(2) 0.33755(11) 0.0340(9) Uani d . . . 1.000000 . .
C C36 0.4582(3) 0.6883(3) 0.35034(13) 0.0447(10) Uani d . . . 1.000000 . .
H H36 0.440046 0.635413 0.345373 0.054000 Uiso calc U . R 1.000000 . .
C C37 0.5297(3) 0.7014(4) 0.32620(18) 0.0666(15) Uani d . . . 1.000000 . .
H H37A 0.568643 0.664137 0.333067 0.100000 Uiso calc U . R 1.000000 . .
H H37B 0.549115 0.752704 0.330736 0.100000 Uiso calc U . R 1.000000 . .
H H37C 0.516781 0.695731 0.299400 0.100000 Uiso calc U . R 1.000000 . .
C C38 0.4749(4) 0.6947(5) 0.39244(16) 0.081(2) Uani d . . . 1.000000 . .
H H38A 0.506716 0.651902 0.400377 0.121000 Uiso calc U . R 1.000000 . .
H H38B 0.427065 0.693997 0.406615 0.121000 Uiso calc U . R 1.000000 . .
H H38C 0.501817 0.742383 0.397423 0.121000 Uiso calc U . R 1.000000 . .
C C39 0.3753(3) 0.5121(2) 0.21775(11) 0.0359(9) Uani d . . . 1.000000 . .
C C40 0.3196(3) 0.5034(2) 0.18964(12) 0.0388(10) Uani d . . . 1.000000 . .
C C41 0.2401(3) 0.5346(3) 0.19423(12) 0.0432(10) Uani d . . . 1.000000 . .
H H41 0.229826 0.539560 0.221918 0.052000 Uiso calc U . R 1.000000 . .
C C42 0.2330(4) 0.6134(3) 0.17673(15) 0.0596(14) Uani d . . . 1.000000 . .
H H42A 0.182831 0.634559 0.182654 0.089000 Uiso calc U . R 1.000000 . .
H H42B 0.238916 0.609701 0.149260 0.089000 Uiso calc U . R 1.000000 . .
H H42C 0.272600 0.646576 0.187046 0.089000 Uiso calc U . R 1.000000 . .
C C43 0.1799(4) 0.4818(4) 0.1776(2) 0.0756(18) Uani d . . . 1.000000 . .
H H43A 0.129190 0.502321 0.182810 0.113000 Uiso calc U . R 1.000000 . .
H H43B 0.184599 0.431445 0.189218 0.113000 Uiso calc U . R 1.000000 . .
H H43C 0.187339 0.477555 0.150282 0.113000 Uiso calc U . R 1.000000 . .
C C44 0.3415(3) 0.4641(3) 0.15725(13) 0.0532(13) Uani d . . . 1.000000 . .
H H44 0.306040 0.457386 0.137267 0.064000 Uiso calc U . R 1.000000 . .
C C45 0.4138(4) 0.4348(3) 0.15378(16) 0.0672(16) Uani d . . . 1.000000 . .
H H45 0.428116 0.409499 0.131166 0.081000 Uiso calc U . R 1.000000 . .
C C46 0.4650(4) 0.4418(4) 0.18248(16) 0.0666(16) Uani d . . . 1.000000 . .
H H46 0.514029 0.419834 0.179721 0.080000 Uiso calc U . R 1.000000 . .
C C47 0.4473(3) 0.4804(3) 0.21588(14) 0.0497(12) Uani d . . . 1.000000 . .
C C48 0.5034(3) 0.4831(3) 0.24836(18) 0.0611(14) Uani d . . . 1.000000 . .
H H48 0.478980 0.512180 0.269369 0.073000 Uiso calc U . R 1.000000 . .
C C49 0.5765(4) 0.5249(5) 0.2374(2) 0.091(2) Uani d . . . 1.000000 . .
H H49A 0.609053 0.530385 0.259720 0.136000 Uiso calc U . R 1.000000 . .
H H49B 0.563731 0.575234 0.227485 0.136000 Uiso calc U . R 1.000000 . .
H H49C 0.603569 0.495852 0.217982 0.136000 Uiso calc U . R 1.000000 . .
C C50 0.5208(4) 0.4045(4) 0.2631(2) 0.082(2) Uani d . . . 1.000000 . .
H H50A 0.551284 0.408521 0.286191 0.123000 Uiso calc U . R 1.000000 . .
H H50B 0.549373 0.376166 0.243945 0.123000 Uiso calc U . R 1.000000 . .
H H50C 0.473183 0.377969 0.268661 0.123000 Uiso calc U . R 1.000000 . .
C C51 0.1620(2) 0.3101(2) 0.33636(11) 0.0295(8) Uani d . . . 1.000000 . .
C C52 0.0472(2) 0.2720(2) 0.31371(12) 0.0337(9) Uani d . . . 1.000000 . .
C C53 0.1551(2) 0.1800(2) 0.30861(13) 0.0366(9) Uani d . . . 1.000000 . .
C C54 0.1471(3) 0.1175(3) 0.33287(16) 0.0535(13) Uani d . . . 1.000000 . .
C C55 0.1810(4) 0.0497(3) 0.32045(19) 0.0655(16) Uani d . . . 1.000000 . .
H H55 0.176563 0.005298 0.335553 0.079000 Uiso calc U . R 1.000000 . .
C C56 0.2203(4) 0.0462(3) 0.2870(2) 0.0649(15) Uani d . . . 1.000000 . .
H H56 0.242567 -0.000495 0.279389 0.078000 Uiso calc U . R 1.000000 . .
C C57 0.2278(3) 0.1087(3) 0.26443(17) 0.0566(13) Uani d . . . 1.000000 . .
H H57 0.255747 0.104956 0.241517 0.068000 Uiso calc U . R 1.000000 . .
C C58 0.1950(3) 0.1783(2) 0.27465(14) 0.0424(10) Uani d . . . 1.000000 . .
C C59 0.2015(3) 0.2459(3) 0.24872(14) 0.0525(12) Uani d . . . 1.000000 . .
H H59 0.185799 0.291749 0.263390 0.063000 Uiso calc U . R 1.000000 . .
C C60 0.2831(4) 0.2588(3) 0.23510(18) 0.0677(16) Uani d . . . 1.000000 . .
H H60A 0.285376 0.305677 0.220255 0.102000 Uiso calc U . R 1.000000 . .
H H60B 0.299064 0.215922 0.219355 0.102000 Uiso calc U . R 1.000000 . .
H H60C 0.316985 0.263058 0.256970 0.102000 Uiso calc U . R 1.000000 . .
C C61 0.1467(4) 0.2376(4) 0.21559(19) 0.0782(19) Uani d . . . 1.000000 . .
H H61A 0.150005 0.282634 0.199439 0.117000 Uiso calc U . R 1.000000 . .
H H61B 0.094659 0.232370 0.225169 0.117000 Uiso calc U . R 1.000000 . .
H H61C 0.160158 0.192441 0.200874 0.117000 Uiso calc U . R 1.000000 . .
C C62 0.1035(5) 0.1214(3) 0.36928(19) 0.084(2) Uani d . . . 1.000000 . .
H H62 0.087979 0.175402 0.373314 0.101000 Uiso calc U . R 1.000000 . .
C C63 0.0299(6) 0.0727(6) 0.3672(3) 0.118(3) Uani d . . . 1.000000 . .
H H63A 0.002549 0.076115 0.391297 0.176000 Uiso calc U . R 1.000000 . .
H H63B 0.043396 0.019637 0.362280 0.176000 Uiso calc U . R 1.000000 . .
H H63C -0.002676 0.091517 0.346803 0.176000 Uiso calc U . R 1.000000 . .
C C64 0.1522(7) 0.0975(5) 0.4028(2) 0.120(4) Uani d . . . 1.000000 . .
H H64A 0.123683 0.105460 0.426296 0.180000 Uiso calc U . R 1.000000 . .
H H64B 0.198805 0.127899 0.403347 0.180000 Uiso calc U . R 1.000000 . .
H H64C 0.165345 0.043657 0.400428 0.180000 Uiso calc U . R 1.000000 . .
C C65 -0.0279(2) 0.3884(2) 0.32897(11) 0.0315(8) Uani d . . . 1.000000 . .
C C66 -0.0418(2) 0.4434(2) 0.30121(12) 0.0377(9) Uani d . . . 1.000000 . .
C C67 -0.1085(3) 0.4848(3) 0.30470(14) 0.0481(11) Uani d . . . 1.000000 . .
H H67 -0.120153 0.522263 0.286283 0.058000 Uiso calc U . R 1.000000 . .
C C68 -0.1578(3) 0.4732(3) 0.33384(16) 0.0538(13) Uani d . . . 1.000000 . .
H H68 -0.202975 0.502617 0.335647 0.065000 Uiso calc U . R 1.000000 . .
C C69 -0.1420(3) 0.4183(3) 0.36090(15) 0.0470(11) Uani d . . . 1.000000 . .
H H69 -0.176844 0.410387 0.381035 0.056000 Uiso calc U . R 1.000000 . .
C C70 -0.0767(2) 0.3750(2) 0.35916(13) 0.0383(9) Uani d . . . 1.000000 . .
C C71 -0.0592(3) 0.3167(3) 0.38987(14) 0.0492(11) Uani d . . . 1.000000 . .
H H71 -0.013281 0.287675 0.381537 0.059000 Uiso calc U . R 1.000000 . .
C C72 -0.1233(4) 0.2597(4) 0.39542(19) 0.0709(17) Uani d . . . 1.000000 . .
H H72A -0.106953 0.220219 0.413150 0.106000 Uiso calc U . R 1.000000 . .
H H72B -0.136180 0.236449 0.371091 0.106000 Uiso calc U . R 1.000000 . .
H H72C -0.168095 0.285745 0.405601 0.106000 Uiso calc U . R 1.000000 . .
C C73 -0.0392(5) 0.3554(4) 0.42687(18) 0.084(2) Uani d . . . 1.000000 . .
H H73A -0.023015 0.317208 0.445323 0.125000 Uiso calc U . R 1.000000 . .
H H73B -0.083824 0.382418 0.436531 0.125000 Uiso calc U . R 1.000000 . .
H H73C 0.002296 0.391608 0.422650 0.125000 Uiso calc U . R 1.000000 . .
C C74 0.0118(3) 0.4563(3) 0.26802(13) 0.0433(10) Uani d . . . 1.000000 . .
H H74 0.060615 0.429761 0.274103 0.052000 Uiso calc U . R 1.000000 . .
C C75 0.0303(5) 0.5395(4) 0.26251(19) 0.082(2) Uani d . . . 1.000000 . .
H H75A 0.070505 0.544677 0.243483 0.123000 Uiso calc U . R 1.000000 . .
H H75B 0.047757 0.561200 0.286492 0.123000 Uiso calc U . R 1.000000 . .
H H75C -0.015278 0.566462 0.253979 0.123000 Uiso calc U . R 1.000000 . .
C C76 -0.0198(4) 0.4199(4) 0.23214(16) 0.0699(17) Uani d . . . 1.000000 . .
H H76A 0.018889 0.421475 0.212222 0.105000 Uiso calc U . R 1.000000 . .
H H76B -0.064975 0.447894 0.223848 0.105000 Uiso calc U . R 1.000000 . .
H H76C -0.033612 0.367059 0.237323 0.105000 Uiso calc U . R 1.000000 . .
C C77 0.7168(3) 0.8253(3) 0.5543(2) 0.0675(16) Uani d . . . 1.000000 . .
H H77 0.770258 0.817519 0.553645 0.081000 Uiso calc U . R 1.000000 . .
C C78 0.6726(3) 0.7867(3) 0.58020(18) 0.0641(15) Uani d . . . 1.000000 . .
H H78 0.696115 0.752016 0.597105 0.077000 Uiso calc U . R 1.000000 . .
C C79 0.5942(3) 0.7975(3) 0.58203(15) 0.0542(12) Uani d . . . 1.000000 . .
C C80 0.5624(3) 0.8496(3) 0.55737(14) 0.0460(11) Uani d . . . 1.000000 . .
C C81 0.4271(3) 0.8303(2) 0.53946(12) 0.0384(9) Uani d . . . 1.000000 . .
C C82 0.2866(2) 0.8484(2) 0.53453(12) 0.0373(9) Uani d . . . 1.000000 . .
C C83 0.2637(3) 0.8805(3) 0.50038(13) 0.0449(10) Uani d . . . 1.000000 . .
C C84 0.3174(4) 0.9309(3) 0.47763(15) 0.0585(14) Uani d . . . 1.000000 . .
H H84 0.368634 0.922483 0.489116 0.088000 Uiso calc U . R 1.000000 B 1
C C85 0.3010(7) 1.0130(5) 0.4839(3) 0.071(3) Uani d U P . 0.71(2) B 1
H H85A 0.334333 1.043650 0.467798 0.107000 Uiso calc U P R 0.71(2) B 1
H H85B 0.310181 1.025710 0.510475 0.107000 Uiso calc U P R 0.71(2) B 1
H H85C 0.247805 1.023487 0.477564 0.107000 Uiso calc U P R 0.71(2) B 1
C C85' 0.266(2) 1.003(2) 0.4582(15) 0.122(13) Uani d U P . 0.29(2) B 2
H H85D 0.298247 1.047600 0.455436 0.183000 Uiso calc U P R 0.29(2) B 2
H H85E 0.222771 1.014719 0.474677 0.183000 Uiso calc U P R 0.29(2) B 2
H H85F 0.247095 0.986998 0.433343 0.183000 Uiso calc U P R 0.29(2) B 2
C C86 0.5993(4) 1.0246(3) 0.50979(19) 0.0686(16) Uani d . . . 1.000000 . .
H H86A 0.569464 1.061064 0.495038 0.103000 Uiso calc U . R 1.000000 . .
H H86B 0.652735 1.027278 0.502086 0.103000 Uiso calc U . R 1.000000 . .
H H86C 0.595023 1.036818 0.536729 0.103000 Uiso calc U . R 1.000000 . .
C C87 0.5691(3) 0.9447(3) 0.50284(16) 0.0567(13) Uani d . . . 1.000000 . .
H H87 0.513194 0.945590 0.507989 0.068000 Uiso calc U . R 1.000000 . .
C C88 0.6047(3) 0.8892(3) 0.53045(15) 0.0499(12) Uani d . . . 1.000000 . .
C C89 0.6832(3) 0.8750(3) 0.52958(19) 0.0643(15) Uani d . . . 1.000000 . .
H H89 0.713795 0.900332 0.511410 0.077000 Uiso calc U . R 1.000000 . .
C C90 0.3760(3) 0.9249(3) 0.57427(16) 0.0567(13) Uani d . . . 1.000000 . .
H H90 0.339782 0.958400 0.585105 0.068000 Uiso calc U . R 1.000000 . .
C C91 0.4511(3) 0.9249(3) 0.58089(16) 0.0590(14) Uani d . . . 1.000000 . .
H H91 0.477833 0.958782 0.596993 0.071000 Uiso calc U . R 1.000000 . .
C C92 0.1901(3) 0.8642(3) 0.48825(16) 0.0571(13) Uani d . . . 1.000000 . .
H H92 0.172183 0.885564 0.465266 0.068000 Uiso calc U . R 1.000000 . .
C C93 0.1432(3) 0.8181(3) 0.50881(17) 0.0575(13) Uani d . . . 1.000000 . .
H H93 0.093278 0.807814 0.499901 0.069000 Uiso calc U . R 1.000000 . .
C C94 0.1673(3) 0.7866(3) 0.54207(16) 0.0513(12) Uani d . . . 1.000000 . .
H H94 0.133923 0.754650 0.555905 0.062000 Uiso calc U . R 1.000000 . .
C C95 0.2403(3) 0.8009(3) 0.55600(14) 0.0436(10) Uani d . . . 1.000000 . .
C C96 0.2686(3) 0.7639(3) 0.59215(16) 0.0588(13) Uani d . . . 1.000000 . .
H H96 0.315106 0.790818 0.601388 0.088000 Uiso calc U . R 1.000000 B 1
C C97 0.2862(7) 0.6811(5) 0.5856(3) 0.112(3) Uani d . . . 1.000000 . .
H H97A 0.305901 0.658680 0.608999 0.169000 Uiso calc U . R 1.000000 . .
H H97B 0.324493 0.676413 0.565618 0.169000 Uiso calc U . R 1.000000 . .
H H97C 0.239765 0.654512 0.578003 0.169000 Uiso calc U . R 1.000000 . .
C C98 0.2079(9) 0.7621(10) 0.6236(3) 0.095(5) Uani d U P . 0.71(2) B 1
H H98A 0.230575 0.742202 0.646898 0.142000 Uiso calc U P R 0.71(2) B 1
H H98B 0.165737 0.729279 0.615824 0.142000 Uiso calc U P R 0.71(2) B 1
H H98C 0.188907 0.813563 0.628099 0.142000 Uiso calc U P R 0.71(2) B 1
C C98' 0.240(2) 0.808(2) 0.6245(9) 0.098(10) Uani d U P . 0.29(2) B 2
H H98D 0.266915 0.792525 0.647450 0.148000 Uiso calc U P R 0.29(2) B 2
H H98E 0.185220 0.797623 0.627688 0.148000 Uiso calc U P R 0.29(2) B 2
H H98F 0.247550 0.861919 0.619914 0.148000 Uiso calc U P R 0.29(2) B 2
C C99 0.3253(7) 0.9063(5) 0.4382(2) 0.121(4) Uani d . . . 1.000000 . .
H H99A 0.365452 0.935955 0.425859 0.182000 Uiso calc U . R 1.000000 . .
H H99B 0.277129 0.914181 0.424821 0.182000 Uiso calc U . R 1.000000 . .
H H99C 0.338724 0.852330 0.437448 0.182000 Uiso calc U . R 1.000000 . .
C C100 0.5446(5) 0.7533(5) 0.60948(19) 0.084(2) Uani d . . . 1.000000 . .
H H100 0.493700 0.746533 0.597384 0.101000 Uiso calc U . R 1.000000 B 1
C C101 0.5750(6) 0.6750(5) 0.6190(2) 0.107(3) Uani d . . . 1.000000 . .
H H10A 0.535610 0.645895 0.632192 0.160000 Uiso calc U . R 1.000000 . .
H H10B 0.619714 0.679972 0.635409 0.160000 Uiso calc U . R 1.000000 . .
H H10C 0.589357 0.648684 0.595724 0.160000 Uiso calc U . R 1.000000 . .
C C10A 0.5334(16) 0.8084(15) 0.6460(6) 0.131(10) Uani d . P . 0.71(2) B 1
H H10J 0.504935 0.781266 0.665585 0.197000 Uiso calc U P R 0.71(2) B 1
H H10K 0.505149 0.853879 0.638429 0.197000 Uiso calc U P R 0.71(2) B 1
H H10L 0.583267 0.823174 0.655875 0.197000 Uiso calc U P R 0.71(2) B 1
C C10B 0.513(3) 0.781(3) 0.6418(14) 0.094(16) Uani d . P . 0.29(2) B 2
H H10D 0.491359 0.738613 0.656367 0.141000 Uiso calc U P R 0.29(2) B 2
H H10E 0.473064 0.817118 0.635535 0.141000 Uiso calc U P R 0.29(2) B 2
H H10F 0.552439 0.805917 0.656939 0.141000 Uiso calc U P R 0.29(2) B 2
C C103 0.5796(5) 0.9214(4) 0.46200(19) 0.090(2) Uani d . . . 1.000000 . .
H H10G 0.562118 0.868987 0.458646 0.134000 Uiso calc U . R 1.000000 . .
H H10H 0.633527 0.924864 0.455257 0.134000 Uiso calc U . R 1.000000 . .
H H10I 0.549922 0.955115 0.445663 0.134000 Uiso calc U . R 1.000000 . .
C C104 0.4051(2) 0.3893(2) 0.40473(11) 0.0310(8) Uani d . . . 1.000000 . .
C C105 0.3497(2) 0.4077(2) 0.43139(10) 0.0284(8) Uani d . . . 1.000000 . .
C C106 0.3168(2) 0.5863(2) 0.30893(10) 0.0282(8) Uani d . . . 1.000000 . .
C C107 0.1110(2) 0.3707(2) 0.34037(11) 0.0297(8) Uani d . . . 1.000000 . .
C C108 0.3472(2) 0.7245(2) 0.30806(11) 0.0292(8) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 S4 . 2.3733(11) ?
Cr1 S7 . 2.3738(10) ?
Cr1 S3 . 2.3758(11) ?
Cr1 S1 . 2.3760(11) ?
Cr1 S6 . 2.3950(10) ?
Cr1 S9 . 2.4030(11) ?
S1 C104 . 1.697(4) ?
S2 C1 . 1.641(4) ?
S3 C105 . 1.675(4) ?
S4 C26 . 1.682(4) ?
S5 C27 . 1.643(4) ?
S6 C106 . 1.685(4) ?
S7 C51 . 1.678(4) ?
S8 C52 . 1.642(4) ?
S9 C107 . 1.682(4) ?
S10 C81 . 1.659(4) ?
N3 C105 . 1.379(5) ?
N3 C1 . 1.382(6) ?
N3 C14 . 1.440(5) ?
N4 C104 . 1.371(5) ?
N4 C1 . 1.391(6) ?
N4 C2 . 1.430(5) ?
N5 C26 . 1.376(5) ?
N5 C27 . 1.385(5) ?
N5 C39 . 1.443(5) ?
N6 C106 . 1.382(5) ?
N6 C27 . 1.389(5) ?
N6 C108 . 1.445(5) ?
N10 C107 . 1.381(5) ?
N10 C52 . 1.389(5) ?
N10 C65 . 1.433(5) ?
N11 C52 . 1.381(5) ?
N11 C51 . 1.384(5) ?
N11 C53 . 1.440(5) ?
N12 C81 . 1.366(6) ?
N12 C91 . 1.385(6) ?
N12 C80 . 1.442(6) ?
N13 C81 . 1.371(6) ?
N13 C90 . 1.395(6) ?
N13 C82 . 1.432(6) ?
C2 C10 . 1.384(7) ?
C2 C3 . 1.405(6) ?
C3 C7 . 1.390(7) ?
C3 C4 . 1.517(7) ?
C4 C5 . 1.518(10) ?
C4 C6 . 1.526(10) ?
C4 H4 . 1.000000 ?
C5 H5A . 0.980000 ?
C5 H5B . 0.980000 ?
C5 H5C . 0.980000 ?
C6 H6A . 0.980000 ?
C6 H6B . 0.980000 ?
C6 H6C . 0.980000 ?
C7 C8 . 1.365(8) ?
C7 H7 . 0.950000 ?
C8 C9 . 1.368(8) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.409(8) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.515(8) ?
C11 C12' . 1.29(5) ?
C11 C13 . 1.464(17) ?
C11 C12 . 1.623(18) ?
C11 C13' . 1.74(4) ?
C11 H11 . 1.000000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 H13A . 0.980000 ?
C13 H13B . 0.980000 ?
C13 H13C . 0.980000 ?
C12' H12D . 0.980000 ?
C12' H12E . 0.980000 ?
C12' H12F . 0.980000 ?
C13' H13D . 0.980000 ?
C13' H13E . 0.980000 ?
C13' H13F . 0.980000 ?
C14 C19 . 1.394(6) ?
C14 C15 . 1.398(7) ?
C15 C16 . 1.407(7) ?
C15 C23 . 1.516(7) ?
C16 C17 . 1.382(9) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.378(10) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.378(8) ?
C18 H18 . 0.950000 ?
C19 C20 . 1.528(8) ?
C20 C21' . 1.50(6) ?
C20 C22 . 1.508(8) ?
C20 C21 . 1.58(2) ?
C20 H20 . 1.000000 ?
C21 H21A . 0.980000 ?
C21 H21B . 0.980000 ?
C21 H21C . 0.980000 ?
C21' H21D . 0.980000 ?
C21' H21E . 0.980000 ?
C21' H21F . 0.980000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C23 C24 . 1.523(10) ?
C23 C25 . 1.523(17) ?
C23 C25' . 1.58(3) ?
C23 H23 . 1.000000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C25' H25D . 0.980000 ?
C25' H25E . 0.980000 ?
C25' H25F . 0.980000 ?
C26 C106 . 1.400(5) ?
C28 C32 . 1.389(6) ?
C28 C108 . 1.392(6) ?
C28 C29 . 1.518(7) ?
C29 C31' . 1.41(4) ?
C29 C30 . 1.516(7) ?
C29 C31 . 1.609(19) ?
C29 H29 . 1.000000 ?
C30 H30A . 0.980000 ?
C30 H30B . 0.980000 ?
C30 H30C . 0.980000 ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C31' H31D . 0.980000 ?
C31' H31E . 0.980000 ?
C31' H31F . 0.980000 ?
C32 C33 . 1.361(8) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.392(8) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.391(6) ?
C34 H34 . 0.950000 ?
C35 C108 . 1.389(6) ?
C35 C36 . 1.516(6) ?
C36 C38 . 1.523(7) ?
C36 C37 . 1.538(7) ?
C36 H36 . 1.000000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C39 C47 . 1.386(7) ?
C39 C40 . 1.405(6) ?
C40 C44 . 1.394(6) ?
C40 C41 . 1.511(7) ?
C41 C42 . 1.525(7) ?
C41 C43 . 1.528(8) ?
C41 H41 . 1.000000 ?
C42 H42A . 0.980000 ?
C42 H42B . 0.980000 ?
C42 H42C . 0.980000 ?
C43 H43A . 0.980000 ?
C43 H43B . 0.980000 ?
C43 H43C . 0.980000 ?
C44 C45 . 1.378(9) ?
C44 H44 . 0.950000 ?
C45 C46 . 1.363(9) ?
C45 H45 . 0.950000 ?
C46 C47 . 1.399(7) ?
C46 H46 . 0.950000 ?
C47 C48 . 1.515(8) ?
C48 C50 . 1.510(9) ?
C48 C49 . 1.533(10) ?
C48 H48 . 1.000000 ?
C49 H49A . 0.980000 ?
C49 H49B . 0.980000 ?
C49 H49C . 0.980000 ?
C50 H50A . 0.980000 ?
C50 H50B . 0.980000 ?
C50 H50C . 0.980000 ?
C51 C107 . 1.401(6) ?
C53 C58 . 1.392(7) ?
C53 C54 . 1.404(6) ?
C54 C55 . 1.407(7) ?
C54 C62 . 1.501(9) ?
C55 C56 . 1.372(9) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.367(8) ?
C56 H56 . 0.950000 ?
C57 C58 . 1.403(7) ?
C57 H57 . 0.950000 ?
C58 C59 . 1.508(7) ?
C59 C61 . 1.525(9) ?
C59 C60 . 1.530(8) ?
C59 H59 . 1.000000 ?
C60 H60A . 0.980000 ?
C60 H60B . 0.980000 ?
C60 H60C . 0.980000 ?
C61 H61A . 0.980000 ?
C61 H61B . 0.980000 ?
C61 H61C . 0.980000 ?
C62 C64 . 1.523(12) ?
C62 C63 . 1.555(12) ?
C62 H62 . 1.000000 ?
C63 H63A . 0.980000 ?
C63 H63B . 0.980000 ?
C63 H63C . 0.980000 ?
C64 H64A . 0.980000 ?
C64 H64B . 0.980000 ?
C64 H64C . 0.980000 ?
C65 C70 . 1.391(6) ?
C65 C66 . 1.401(6) ?
C66 C67 . 1.388(6) ?
C66 C74 . 1.523(6) ?
C67 C68 . 1.363(8) ?
C67 H67 . 0.950000 ?
C68 C69 . 1.390(8) ?
C68 H68 . 0.950000 ?
C69 C70 . 1.380(6) ?
C69 H69 . 0.950000 ?
C70 C71 . 1.526(7) ?
C71 C73 . 1.517(8) ?
C71 C72 . 1.524(7) ?
C71 H71 . 1.000000 ?
C72 H72A . 0.980000 ?
C72 H72B . 0.980000 ?
C72 H72C . 0.980000 ?
C73 H73A . 0.980000 ?
C73 H73B . 0.980000 ?
C73 H73C . 0.980000 ?
C74 C75 . 1.515(7) ?
C74 C76 . 1.527(7) ?
C74 H74 . 1.000000 ?
C75 H75A . 0.980000 ?
C75 H75B . 0.980000 ?
C75 H75C . 0.980000 ?
C76 H76A . 0.980000 ?
C76 H76B . 0.980000 ?
C76 H76C . 0.980000 ?
C77 C89 . 1.372(9) ?
C77 C78 . 1.381(9) ?
C77 H77 . 0.950000 ?
C78 C79 . 1.393(8) ?
C78 H78 . 0.950000 ?
C79 C80 . 1.385(7) ?
C79 C100 . 1.520(9) ?
C80 C88 . 1.396(7) ?
C82 C83 . 1.394(7) ?
C82 C95 . 1.394(6) ?
C83 C92 . 1.394(8) ?
C83 C84 . 1.525(7) ?
C84 C99 . 1.469(9) ?
C84 C85 . 1.492(10) ?
C84 C85' . 1.70(4) ?
C84 H84 . 1.000000 ?
C85 H85A . 0.980000 ?
C85 H85B . 0.980000 ?
C85 H85C . 0.980000 ?
C85' H85D . 0.980000 ?
C85' H85E . 0.980000 ?
C85' H85F . 0.980000 ?
C86 C87 . 1.525(8) ?
C86 H86A . 0.980000 ?
C86 H86B . 0.980000 ?
C86 H86C . 0.980000 ?
C87 C103 . 1.514(9) ?
C87 C88 . 1.517(8) ?
C87 H87 . 1.000000 ?
C88 C89 . 1.404(8) ?
C89 H89 . 0.950000 ?
C90 C91 . 1.340(8) ?
C90 H90 . 0.950000 ?
C91 H91 . 0.950000 ?
C92 C93 . 1.368(8) ?
C92 H92 . 0.950000 ?
C93 C94 . 1.368(8) ?
C93 H93 . 0.950000 ?
C94 C95 . 1.398(7) ?
C94 H94 . 0.950000 ?
C95 C96 . 1.519(7) ?
C96 C98' . 1.47(3) ?
C96 C97 . 1.510(10) ?
C96 C98 . 1.542(12) ?
C96 H96 . 1.000000 ?
C97 H97A . 0.980000 ?
C97 H97B . 0.980000 ?
C97 H97C . 0.980000 ?
C98 H98A . 0.980000 ?
C98 H98B . 0.980000 ?
C98 H98C . 0.980000 ?
C98' H98D . 0.980000 ?
C98' H98E . 0.980000 ?
C98' H98F . 0.980000 ?
C99 H99A . 0.980000 ?
C99 H99B . 0.980000 ?
C99 H99C . 0.980000 ?
C100 C10B . 1.36(5) ?
C100 C101 . 1.518(11) ?
C100 C10A . 1.63(2) ?
C100 H100 . 1.000000 ?
C101 H10A . 0.980000 ?
C101 H10B . 0.980000 ?
C101 H10C . 0.980000 ?
C10A H10J . 0.980000 ?
C10A H10K . 0.980000 ?
C10A H10L . 0.980000 ?
C10B H10D . 0.980000 ?
C10B H10E . 0.980000 ?
C10B H10F . 0.980000 ?
C103 H10G . 0.980000 ?
C103 H10H . 0.980000 ?
C103 H10I . 0.980000 ?
C104 C105 . 1.394(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S4 Cr1 S7 . . 83.68(4) ?
S4 Cr1 S3 . . 173.31(4) ?
S7 Cr1 S3 . . 97.94(4) ?
S4 Cr1 S1 . . 84.28(4) ?
S7 Cr1 S1 . . 83.24(4) ?
S3 Cr1 S1 . . 89.45(4) ?
S4 Cr1 S6 . . 89.21(3) ?
S7 Cr1 S6 . . 172.51(4) ?
S3 Cr1 S6 . . 89.39(4) ?
S1 Cr1 S6 . . 98.44(4) ?
S4 Cr1 S9 . . 98.47(4) ?
S7 Cr1 S9 . . 89.41(4) ?
S3 Cr1 S9 . . 88.05(4) ?
S1 Cr1 S9 . . 171.84(4) ?
S6 Cr1 S9 . . 89.31(4) ?
C104 S1 Cr1 . . 98.19(14) ?
C105 S3 Cr1 . . 98.44(13) ?
C26 S4 Cr1 . . 98.75(13) ?
C106 S6 Cr1 . . 98.26(13) ?
C51 S7 Cr1 . . 98.02(13) ?
C107 S9 Cr1 . . 97.60(14) ?
C105 N3 C1 . . 111.0(3) ?
C105 N3 C14 . . 123.4(3) ?
C1 N3 C14 . . 125.6(3) ?
C104 N4 C1 . . 110.1(3) ?
C104 N4 C2 . . 124.4(3) ?
C1 N4 C2 . . 125.6(3) ?
C26 N5 C27 . . 110.7(3) ?
C26 N5 C39 . . 124.7(3) ?
C27 N5 C39 . . 124.4(3) ?
C106 N6 C27 . . 110.6(3) ?
C106 N6 C108 . . 123.8(3) ?
C27 N6 C108 . . 125.1(3) ?
C107 N10 C52 . . 110.4(3) ?
C107 N10 C65 . . 124.9(3) ?
C52 N10 C65 . . 124.5(3) ?
C52 N11 C51 . . 110.6(3) ?
C52 N11 C53 . . 124.9(3) ?
C51 N11 C53 . . 124.2(3) ?
C81 N12 C91 . . 110.4(4) ?
C81 N12 C80 . . 124.4(4) ?
C91 N12 C80 . . 125.0(4) ?
C81 N13 C90 . . 109.5(4) ?
C81 N13 C82 . . 125.9(3) ?
C90 N13 C82 . . 124.6(4) ?
N3 C1 N4 . . 104.9(3) ?
N3 C1 S2 . . 127.9(3) ?
N4 C1 S2 . . 127.2(3) ?
C10 C2 C3 . . 122.9(4) ?
C10 C2 N4 . . 118.3(4) ?
C3 C2 N4 . . 118.8(4) ?
C7 C3 C2 . . 117.0(5) ?
C7 C3 C4 . . 120.7(5) ?
C2 C3 C4 . . 122.2(4) ?
C3 C4 C5 . . 111.3(5) ?
C3 C4 C6 . . 109.8(6) ?
C5 C4 C6 . . 111.8(6) ?
C3 C4 H4 . . 107.900000 ?
C5 C4 H4 . . 107.900000 ?
C6 C4 H4 . . 107.900000 ?
C4 C5 H5A . . 109.500000 ?
C4 C5 H5B . . 109.500000 ?
H5A C5 H5B . . 109.500000 ?
C4 C5 H5C . . 109.500000 ?
H5A C5 H5C . . 109.500000 ?
H5B C5 H5C . . 109.500000 ?
C4 C6 H6A . . 109.500000 ?
C4 C6 H6B . . 109.500000 ?
H6A C6 H6B . . 109.500000 ?
C4 C6 H6C . . 109.500000 ?
H6A C6 H6C . . 109.500000 ?
H6B C6 H6C . . 109.500000 ?
C8 C7 C3 . . 121.2(5) ?
C8 C7 H7 . . 119.400000 ?
C3 C7 H7 . . 119.400000 ?
C7 C8 C9 . . 121.1(5) ?
C7 C8 H8 . . 119.400000 ?
C9 C8 H8 . . 119.400000 ?
C8 C9 C10 . . 120.5(6) ?
C8 C9 H9 . . 119.700000 ?
C10 C9 H9 . . 119.700000 ?
C2 C10 C9 . . 117.2(5) ?
C2 C10 C11 . . 122.8(5) ?
C9 C10 C11 . . 120.0(5) ?
C12' C11 C10 . . 125.(2) ?
C13 C11 C10 . . 112.3(8) ?
C13 C11 C12 . . 108.0(10) ?
C10 C11 C12 . . 108.6(8) ?
C12' C11 C13' . . 107.0(19) ?
C10 C11 C13' . . 104.9(15) ?
C13 C11 H11 . . 109.300000 ?
C10 C11 H11 . . 109.300000 ?
C12 C11 H11 . . 109.300000 ?
C11 C12 H12A . . 109.500000 ?
C11 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
C11 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
C11 C13 H13A . . 109.500000 ?
C11 C13 H13B . . 109.500000 ?
H13A C13 H13B . . 109.500000 ?
C11 C13 H13C . . 109.500000 ?
H13A C13 H13C . . 109.500000 ?
H13B C13 H13C . . 109.500000 ?
C11 C12' H12D . . 109.500000 ?
C11 C12' H12E . . 109.500000 ?
H12D C12' H12E . . 109.500000 ?
C11 C12' H12F . . 109.500000 ?
H12D C12' H12F . . 109.500000 ?
H12E C12' H12F . . 109.500000 ?
C11 C13' H13D . . 109.500000 ?
C11 C13' H13E . . 109.500000 ?
H13D C13' H13E . . 109.500000 ?
C11 C13' H13F . . 109.500000 ?
H13D C13' H13F . . 109.500000 ?
H13E C13' H13F . . 109.500000 ?
C19 C14 C15 . . 124.1(4) ?
C19 C14 N3 . . 117.7(4) ?
C15 C14 N3 . . 118.1(4) ?
C14 C15 C16 . . 116.7(4) ?
C14 C15 C23 . . 122.4(4) ?
C16 C15 C23 . . 120.9(5) ?
C17 C16 C15 . . 119.5(5) ?
C17 C16 H16 . . 120.200000 ?
C15 C16 H16 . . 120.200000 ?
C18 C17 C16 . . 121.8(5) ?
C18 C17 H17 . . 119.100000 ?
C16 C17 H17 . . 119.100000 ?
C19 C18 C17 . . 120.9(5) ?
C19 C18 H18 . . 119.600000 ?
C17 C18 H18 . . 119.600000 ?
C18 C19 C14 . . 116.9(5) ?
C18 C19 C20 . . 122.3(5) ?
C14 C19 C20 . . 120.8(4) ?
C21' C20 C22 . . 116.(2) ?
C21' C20 C19 . . 116.(2) ?
C22 C20 C19 . . 111.8(5) ?
C22 C20 C21 . . 106.9(9) ?
C19 C20 C21 . . 110.8(10) ?
C22 C20 H20 . . 109.100000 ?
C19 C20 H20 . . 109.100000 ?
C21 C20 H20 . . 109.100000 ?
C20 C21 H21A . . 109.500000 ?
C20 C21 H21B . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
C20 C21 H21C . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
C20 C21' H21D . . 109.500000 ?
C20 C21' H21E . . 109.500000 ?
H21D C21' H21E . . 109.500000 ?
C20 C21' H21F . . 109.500000 ?
H21D C21' H21F . . 109.500000 ?
H21E C21' H21F . . 109.500000 ?
C20 C22 H22A . . 109.500000 ?
C20 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C20 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C15 C23 C24 . . 112.4(5) ?
C15 C23 C25 . . 109.7(8) ?
C24 C23 C25 . . 121.8(10) ?
C15 C23 C25' . . 110.0(13) ?
C24 C23 C25' . . 96.9(12) ?
C15 C23 H23 . . 103.600000 ?
C24 C23 H23 . . 103.600000 ?
C25 C23 H23 . . 103.600000 ?
C23 C24 H24A . . 109.500000 ?
C23 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C23 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C23 C25 H25A . . 109.500000 ?
C23 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C23 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C23 C25' H25D . . 109.500000 ?
C23 C25' H25E . . 109.500000 ?
H25D C25' H25E . . 109.500000 ?
C23 C25' H25F . . 109.500000 ?
H25D C25' H25F . . 109.500000 ?
H25E C25' H25F . . 109.500000 ?
N5 C26 C106 . . 107.2(3) ?
N5 C26 S4 . . 127.7(3) ?
C106 C26 S4 . . 125.1(3) ?
N5 C27 N6 . . 104.9(3) ?
N5 C27 S5 . . 127.5(3) ?
N6 C27 S5 . . 127.6(3) ?
C32 C28 C108 . . 116.7(4) ?
C32 C28 C29 . . 120.6(4) ?
C108 C28 C29 . . 122.7(4) ?
C31' C29 C30 . . 114.4(16) ?
C31' C29 C28 . . 119.3(15) ?
C30 C29 C28 . . 113.8(5) ?
C30 C29 C31 . . 110.3(8) ?
C28 C29 C31 . . 105.3(7) ?
C30 C29 H29 . . 109.100000 ?
C28 C29 H29 . . 109.100000 ?
C31 C29 H29 . . 109.100000 ?
C29 C30 H30A . . 109.500000 ?
C29 C30 H30B . . 109.500000 ?
H30A C30 H30B . . 109.500000 ?
C29 C30 H30C . . 109.500000 ?
H30A C30 H30C . . 109.500000 ?
H30B C30 H30C . . 109.500000 ?
C29 C31 H31A . . 109.500000 ?
C29 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C29 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
C29 C31' H31D . . 109.500000 ?
C29 C31' H31E . . 109.500000 ?
H31D C31' H31E . . 109.500000 ?
C29 C31' H31F . . 109.500000 ?
H31D C31' H31F . . 109.500000 ?
H31E C31' H31F . . 109.500000 ?
C33 C32 C28 . . 121.8(5) ?
C33 C32 H32 . . 119.100000 ?
C28 C32 H32 . . 119.100000 ?
C32 C33 C34 . . 120.0(4) ?
C32 C33 H33 . . 120.000000 ?
C34 C33 H33 . . 120.000000 ?
C35 C34 C33 . . 121.1(4) ?
C35 C34 H34 . . 119.500000 ?
C33 C34 H34 . . 119.500000 ?
C108 C35 C34 . . 116.6(4) ?
C108 C35 C36 . . 121.9(4) ?
C34 C35 C36 . . 121.4(4) ?
C35 C36 C38 . . 112.6(4) ?
C35 C36 C37 . . 109.1(4) ?
C38 C36 C37 . . 112.0(5) ?
C35 C36 H36 . . 107.600000 ?
C38 C36 H36 . . 107.600000 ?
C37 C36 H36 . . 107.600000 ?
C36 C37 H37A . . 109.500000 ?
C36 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
C36 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
C36 C38 H38A . . 109.500000 ?
C36 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
C36 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
C47 C39 C40 . . 124.0(4) ?
C47 C39 N5 . . 117.9(4) ?
C40 C39 N5 . . 118.1(4) ?
C44 C40 C39 . . 116.3(5) ?
C44 C40 C41 . . 121.7(4) ?
C39 C40 C41 . . 122.0(4) ?
C40 C41 C42 . . 111.3(4) ?
C40 C41 C43 . . 112.2(4) ?
C42 C41 C43 . . 110.0(5) ?
C40 C41 H41 . . 107.700000 ?
C42 C41 H41 . . 107.700000 ?
C43 C41 H41 . . 107.700000 ?
C41 C42 H42A . . 109.500000 ?
C41 C42 H42B . . 109.500000 ?
H42A C42 H42B . . 109.500000 ?
C41 C42 H42C . . 109.500000 ?
H42A C42 H42C . . 109.500000 ?
H42B C42 H42C . . 109.500000 ?
C41 C43 H43A . . 109.500000 ?
C41 C43 H43B . . 109.500000 ?
H43A C43 H43B . . 109.500000 ?
C41 C43 H43C . . 109.500000 ?
H43A C43 H43C . . 109.500000 ?
H43B C43 H43C . . 109.500000 ?
C45 C44 C40 . . 121.0(5) ?
C45 C44 H44 . . 119.500000 ?
C40 C44 H44 . . 119.500000 ?
C46 C45 C44 . . 120.6(5) ?
C46 C45 H45 . . 119.700000 ?
C44 C45 H45 . . 119.700000 ?
C45 C46 C47 . . 121.8(5) ?
C45 C46 H46 . . 119.100000 ?
C47 C46 H46 . . 119.100000 ?
C39 C47 C46 . . 116.1(5) ?
C39 C47 C48 . . 123.1(4) ?
C46 C47 C48 . . 120.8(5) ?
C50 C48 C47 . . 111.5(5) ?
C50 C48 C49 . . 110.9(6) ?
C47 C48 C49 . . 111.6(5) ?
C50 C48 H48 . . 107.500000 ?
C47 C48 H48 . . 107.500000 ?
C49 C48 H48 . . 107.500000 ?
C48 C49 H49A . . 109.500000 ?
C48 C49 H49B . . 109.500000 ?
H49A C49 H49B . . 109.500000 ?
C48 C49 H49C . . 109.500000 ?
H49A C49 H49C . . 109.500000 ?
H49B C49 H49C . . 109.500000 ?
C48 C50 H50A . . 109.500000 ?
C48 C50 H50B . . 109.500000 ?
H50A C50 H50B . . 109.500000 ?
C48 C50 H50C . . 109.500000 ?
H50A C50 H50C . . 109.500000 ?
H50B C50 H50C . . 109.500000 ?
N11 C51 C107 . . 106.8(3) ?
N11 C51 S7 . . 127.6(3) ?
C107 C51 S7 . . 125.6(3) ?
N11 C52 N10 . . 105.3(3) ?
N11 C52 S8 . . 127.6(3) ?
N10 C52 S8 . . 127.1(3) ?
C58 C53 C54 . . 124.1(4) ?
C58 C53 N11 . . 118.2(4) ?
C54 C53 N11 . . 117.7(4) ?
C53 C54 C55 . . 115.7(5) ?
C53 C54 C62 . . 122.7(5) ?
C55 C54 C62 . . 121.6(5) ?
C56 C55 C54 . . 121.4(5) ?
C56 C55 H55 . . 119.300000 ?
C54 C55 H55 . . 119.300000 ?
C57 C56 C55 . . 121.1(5) ?
C57 C56 H56 . . 119.400000 ?
C55 C56 H56 . . 119.400000 ?
C56 C57 C58 . . 120.9(5) ?
C56 C57 H57 . . 119.600000 ?
C58 C57 H57 . . 119.600000 ?
C53 C58 C57 . . 116.7(4) ?
C53 C58 C59 . . 123.1(4) ?
C57 C58 C59 . . 120.1(5) ?
C58 C59 C61 . . 110.1(5) ?
C58 C59 C60 . . 112.4(5) ?
C61 C59 C60 . . 111.4(5) ?
C58 C59 H59 . . 107.600000 ?
C61 C59 H59 . . 107.600000 ?
C60 C59 H59 . . 107.600000 ?
C59 C60 H60A . . 109.500000 ?
C59 C60 H60B . . 109.500000 ?
H60A C60 H60B . . 109.500000 ?
C59 C60 H60C . . 109.500000 ?
H60A C60 H60C . . 109.500000 ?
H60B C60 H60C . . 109.500000 ?
C59 C61 H61A . . 109.500000 ?
C59 C61 H61B . . 109.500000 ?
H61A C61 H61B . . 109.500000 ?
C59 C61 H61C . . 109.500000 ?
H61A C61 H61C . . 109.500000 ?
H61B C61 H61C . . 109.500000 ?
C54 C62 C64 . . 111.7(7) ?
C54 C62 C63 . . 111.1(6) ?
C64 C62 C63 . . 110.6(6) ?
C54 C62 H62 . . 107.800000 ?
C64 C62 H62 . . 107.800000 ?
C63 C62 H62 . . 107.800000 ?
C62 C63 H63A . . 109.500000 ?
C62 C63 H63B . . 109.500000 ?
H63A C63 H63B . . 109.500000 ?
C62 C63 H63C . . 109.500000 ?
H63A C63 H63C . . 109.500000 ?
H63B C63 H63C . . 109.500000 ?
C62 C64 H64A . . 109.500000 ?
C62 C64 H64B . . 109.500000 ?
H64A C64 H64B . . 109.500000 ?
C62 C64 H64C . . 109.500000 ?
H64A C64 H64C . . 109.500000 ?
H64B C64 H64C . . 109.500000 ?
C70 C65 C66 . . 123.2(4) ?
C70 C65 N10 . . 118.4(4) ?
C66 C65 N10 . . 118.4(4) ?
C67 C66 C65 . . 116.7(4) ?
C67 C66 C74 . . 120.9(4) ?
C65 C66 C74 . . 122.4(4) ?
C68 C67 C66 . . 121.8(5) ?
C68 C67 H67 . . 119.100000 ?
C66 C67 H67 . . 119.100000 ?
C67 C68 C69 . . 119.9(4) ?
C67 C68 H68 . . 120.100000 ?
C69 C68 H68 . . 120.100000 ?
C70 C69 C68 . . 121.4(5) ?
C70 C69 H69 . . 119.300000 ?
C68 C69 H69 . . 119.300000 ?
C69 C70 C65 . . 117.0(4) ?
C69 C70 C71 . . 120.6(4) ?
C65 C70 C71 . . 122.4(4) ?
C73 C71 C72 . . 110.9(5) ?
C73 C71 C70 . . 111.1(4) ?
C72 C71 C70 . . 112.7(4) ?
C73 C71 H71 . . 107.300000 ?
C72 C71 H71 . . 107.300000 ?
C70 C71 H71 . . 107.300000 ?
C71 C72 H72A . . 109.500000 ?
C71 C72 H72B . . 109.500000 ?
H72A C72 H72B . . 109.500000 ?
C71 C72 H72C . . 109.500000 ?
H72A C72 H72C . . 109.500000 ?
H72B C72 H72C . . 109.500000 ?
C71 C73 H73A . . 109.500000 ?
C71 C73 H73B . . 109.500000 ?
H73A C73 H73B . . 109.500000 ?
C71 C73 H73C . . 109.500000 ?
H73A C73 H73C . . 109.500000 ?
H73B C73 H73C . . 109.500000 ?
C75 C74 C66 . . 112.1(4) ?
C75 C74 C76 . . 112.2(5) ?
C66 C74 C76 . . 110.7(4) ?
C75 C74 H74 . . 107.200000 ?
C66 C74 H74 . . 107.200000 ?
C76 C74 H74 . . 107.200000 ?
C74 C75 H75A . . 109.500000 ?
C74 C75 H75B . . 109.500000 ?
H75A C75 H75B . . 109.500000 ?
C74 C75 H75C . . 109.500000 ?
H75A C75 H75C . . 109.500000 ?
H75B C75 H75C . . 109.500000 ?
C74 C76 H76A . . 109.500000 ?
C74 C76 H76B . . 109.500000 ?
H76A C76 H76B . . 109.500000 ?
C74 C76 H76C . . 109.500000 ?
H76A C76 H76C . . 109.500000 ?
H76B C76 H76C . . 109.500000 ?
C89 C77 C78 . . 119.7(6) ?
C89 C77 H77 . . 120.200000 ?
C78 C77 H77 . . 120.200000 ?
C77 C78 C79 . . 121.4(6) ?
C77 C78 H78 . . 119.300000 ?
C79 C78 H78 . . 119.300000 ?
C80 C79 C78 . . 117.5(5) ?
C80 C79 C100 . . 120.7(5) ?
C78 C79 C100 . . 121.8(6) ?
C79 C80 C88 . . 123.1(5) ?
C79 C80 N12 . . 119.5(5) ?
C88 C80 N12 . . 117.4(4) ?
N12 C81 N13 . . 105.1(3) ?
N12 C81 S10 . . 128.2(4) ?
N13 C81 S10 . . 126.7(3) ?
C83 C82 C95 . . 123.2(4) ?
C83 C82 N13 . . 118.2(4) ?
C95 C82 N13 . . 118.5(4) ?
C82 C83 C92 . . 116.9(5) ?
C82 C83 C84 . . 121.0(5) ?
C92 C83 C84 . . 122.1(5) ?
C99 C84 C85 . . 116.5(7) ?
C99 C84 C83 . . 112.9(5) ?
C85 C84 C83 . . 111.5(5) ?
C99 C84 C85' . . 83.5(18) ?
C83 C84 C85' . . 108.5(13) ?
C99 C84 H84 . . 104.900000 ?
C85 C84 H84 . . 104.900000 ?
C83 C84 H84 . . 104.900000 ?
C84 C85 H85A . . 109.500000 ?
C84 C85 H85B . . 109.500000 ?
H85A C85 H85B . . 109.500000 ?
C84 C85 H85C . . 109.500000 ?
H85A C85 H85C . . 109.500000 ?
H85B C85 H85C . . 109.500000 ?
C84 C85' H85D . . 109.500000 ?
C84 C85' H85E . . 109.500000 ?
H85D C85' H85E . . 109.500000 ?
C84 C85' H85F . . 109.500000 ?
H85D C85' H85F . . 109.500000 ?
H85E C85' H85F . . 109.500000 ?
C87 C86 H86A . . 109.500000 ?
C87 C86 H86B . . 109.500000 ?
H86A C86 H86B . . 109.500000 ?
C87 C86 H86C . . 109.500000 ?
H86A C86 H86C . . 109.500000 ?
H86B C86 H86C . . 109.500000 ?
C103 C87 C88 . . 112.9(5) ?
C103 C87 C86 . . 111.3(5) ?
C88 C87 C86 . . 110.3(5) ?
C103 C87 H87 . . 107.300000 ?
C88 C87 H87 . . 107.300000 ?
C86 C87 H87 . . 107.300000 ?
C80 C88 C89 . . 116.7(5) ?
C80 C88 C87 . . 122.8(5) ?
C89 C88 C87 . . 120.5(5) ?
C77 C89 C88 . . 121.6(6) ?
C77 C89 H89 . . 119.200000 ?
C88 C89 H89 . . 119.200000 ?
C91 C90 N13 . . 107.7(4) ?
C91 C90 H90 . . 126.200000 ?
N13 C90 H90 . . 126.200000 ?
C90 C91 N12 . . 107.2(4) ?
C90 C91 H91 . . 126.400000 ?
N12 C91 H91 . . 126.400000 ?
C93 C92 C83 . . 121.3(5) ?
C93 C92 H92 . . 119.400000 ?
C83 C92 H92 . . 119.400000 ?
C92 C93 C94 . . 120.7(5) ?
C92 C93 H93 . . 119.600000 ?
C94 C93 H93 . . 119.600000 ?
C93 C94 C95 . . 121.0(5) ?
C93 C94 H94 . . 119.500000 ?
C95 C94 H94 . . 119.500000 ?
C82 C95 C94 . . 116.9(5) ?
C82 C95 C96 . . 121.7(4) ?
C94 C95 C96 . . 121.4(5) ?
C98' C96 C97 . . 134.1(16) ?
C98' C96 C95 . . 108.5(13) ?
C97 C96 C95 . . 110.6(5) ?
C97 C96 C98 . . 103.4(8) ?
C95 C96 C98 . . 113.0(6) ?
C97 C96 H96 . . 109.900000 ?
C95 C96 H96 . . 109.900000 ?
C98 C96 H96 . . 109.900000 ?
C96 C97 H97A . . 109.500000 ?
C96 C97 H97B . . 109.500000 ?
H97A C97 H97B . . 109.500000 ?
C96 C97 H97C . . 109.500000 ?
H97A C97 H97C . . 109.500000 ?
H97B C97 H97C . . 109.500000 ?
C96 C98 H98A . . 109.500000 ?
C96 C98 H98B . . 109.500000 ?
H98A C98 H98B . . 109.500000 ?
C96 C98 H98C . . 109.500000 ?
H98A C98 H98C . . 109.500000 ?
H98B C98 H98C . . 109.500000 ?
C96 C98' H98D . . 109.500000 ?
C96 C98' H98E . . 109.500000 ?
H98D C98' H98E . . 109.500000 ?
C96 C98' H98F . . 109.500000 ?
H98D C98' H98F . . 109.500000 ?
H98E C98' H98F . . 109.500000 ?
C84 C99 H99A . . 109.500000 ?
C84 C99 H99B . . 109.500000 ?
H99A C99 H99B . . 109.500000 ?
C84 C99 H99C . . 109.500000 ?
H99A C99 H99C . . 109.500000 ?
H99B C99 H99C . . 109.500000 ?
C10B C100 C101 . . 106.1(18) ?
C10B C100 C79 . . 126.(3) ?
C101 C100 C79 . . 114.0(7) ?
C101 C100 C10A . . 114.1(10) ?
C79 C100 C10A . . 105.8(11) ?
C101 C100 H100 . . 107.600000 ?
C79 C100 H100 . . 107.600000 ?
C10A C100 H100 . . 107.600000 ?
C100 C101 H10A . . 109.500000 ?
C100 C101 H10B . . 109.500000 ?
H10A C101 H10B . . 109.500000 ?
C100 C101 H10C . . 109.500000 ?
H10A C101 H10C . . 109.500000 ?
H10B C101 H10C . . 109.500000 ?
C100 C10A H10J . . 109.500000 ?
C100 C10A H10K . . 109.500000 ?
H10J C10A H10K . . 109.500000 ?
C100 C10A H10L . . 109.500000 ?
H10J C10A H10L . . 109.500000 ?
H10K C10A H10L . . 109.500000 ?
C100 C10B H10D . . 109.500000 ?
C100 C10B H10E . . 109.500000 ?
H10D C10B H10E . . 109.500000 ?
C100 C10B H10F . . 109.500000 ?
H10D C10B H10F . . 109.500000 ?
H10E C10B H10F . . 109.500000 ?
C87 C103 H10G . . 109.500000 ?
C87 C103 H10H . . 109.500000 ?
H10G C103 H10H . . 109.500000 ?
C87 C103 H10I . . 109.500000 ?
H10G C103 H10I . . 109.500000 ?
H10H C103 H10I . . 109.500000 ?
N4 C104 C105 . . 107.8(3) ?
N4 C104 S1 . . 127.6(3) ?
C105 C104 S1 . . 124.5(3) ?
N3 C105 C104 . . 106.1(3) ?
N3 C105 S3 . . 127.8(3) ?
C104 C105 S3 . . 126.1(3) ?
N6 C106 C26 . . 106.6(3) ?
N6 C106 S6 . . 127.8(3) ?
C26 C106 S6 . . 125.6(3) ?
N10 C107 C51 . . 106.8(3) ?
N10 C107 S9 . . 127.4(3) ?
C51 C107 S9 . . 125.6(3) ?
C35 C108 C28 . . 123.8(4) ?
C35 C108 N6 . . 118.8(4) ?
C28 C108 N6 . . 117.3(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C105 N3 C1 N4 . . . . 1.0(5) ?
C14 N3 C1 N4 . . . . -176.8(4) ?
C105 N3 C1 S2 . . . . -179.0(4) ?
C14 N3 C1 S2 . . . . 3.2(7) ?
C104 N4 C1 N3 . . . . -0.2(5) ?
C2 N4 C1 N3 . . . . -179.5(4) ?
C104 N4 C1 S2 . . . . 179.7(4) ?
C2 N4 C1 S2 . . . . 0.5(7) ?
C104 N4 C2 C10 . . . . 85.7(5) ?
C1 N4 C2 C10 . . . . -95.2(6) ?
C104 N4 C2 C3 . . . . -92.3(5) ?
C1 N4 C2 C3 . . . . 86.8(5) ?
C10 C2 C3 C7 . . . . 1.1(7) ?
N4 C2 C3 C7 . . . . 178.9(4) ?
C10 C2 C3 C4 . . . . -176.9(5) ?
N4 C2 C3 C4 . . . . 0.9(7) ?
C7 C3 C4 C5 . . . . -61.7(7) ?
C2 C3 C4 C5 . . . . 116.2(6) ?
C7 C3 C4 C6 . . . . 62.6(8) ?
C2 C3 C4 C6 . . . . -119.4(6) ?
C2 C3 C7 C8 . . . . -0.7(8) ?
C4 C3 C7 C8 . . . . 177.4(6) ?
C3 C7 C8 C9 . . . . -0.2(10) ?
C7 C8 C9 C10 . . . . 0.8(11) ?
C3 C2 C10 C9 . . . . -0.5(8) ?
N4 C2 C10 C9 . . . . -178.4(5) ?
C3 C2 C10 C11 . . . . -180.0(5) ?
N4 C2 C10 C11 . . . . 2.1(8) ?
C8 C9 C10 C2 . . . . -0.4(10) ?
C8 C9 C10 C11 . . . . 179.1(7) ?
C2 C10 C11 C12' . . . . -144.(2) ?
C9 C10 C11 C12' . . . . 36.(2) ?
C2 C10 C11 C13 . . . . 115.9(10) ?
C9 C10 C11 C13 . . . . -63.5(12) ?
C2 C10 C11 C12 . . . . -124.7(9) ?
C9 C10 C11 C12 . . . . 55.9(10) ?
C2 C10 C11 C13' . . . . 91.8(16) ?
C9 C10 C11 C13' . . . . -87.6(16) ?
C105 N3 C14 C19 . . . . -96.4(5) ?
C1 N3 C14 C19 . . . . 81.1(5) ?
C105 N3 C14 C15 . . . . 80.6(5) ?
C1 N3 C14 C15 . . . . -101.9(5) ?
C19 C14 C15 C16 . . . . 0.2(6) ?
N3 C14 C15 C16 . . . . -176.6(4) ?
C19 C14 C15 C23 . . . . -179.1(4) ?
N3 C14 C15 C23 . . . . 4.1(6) ?
C14 C15 C16 C17 . . . . 1.0(7) ?
C23 C15 C16 C17 . . . . -179.8(5) ?
C15 C16 C17 C18 . . . . -1.7(8) ?
C16 C17 C18 C19 . . . . 1.2(9) ?
C17 C18 C19 C14 . . . . 0.0(8) ?
C17 C18 C19 C20 . . . . 178.7(5) ?
C15 C14 C19 C18 . . . . -0.6(7) ?
N3 C14 C19 C18 . . . . 176.2(4) ?
C15 C14 C19 C20 . . . . -179.4(4) ?
N3 C14 C19 C20 . . . . -2.6(6) ?
C18 C19 C20 C21' . . . . 44.(2) ?
C14 C19 C20 C21' . . . . -138.(2) ?
C18 C19 C20 C22 . . . . -92.4(6) ?
C14 C19 C20 C22 . . . . 86.3(6) ?
C18 C19 C20 C21 . . . . 26.8(11) ?
C14 C19 C20 C21 . . . . -154.6(9) ?
C14 C15 C23 C24 . . . . -120.8(6) ?
C16 C15 C23 C24 . . . . 60.0(7) ?
C14 C15 C23 C25 . . . . 100.5(12) ?
C16 C15 C23 C25 . . . . -78.7(12) ?
C14 C15 C23 C25' . . . . 132.4(13) ?
C16 C15 C23 C25' . . . . -46.8(13) ?
C27 N5 C26 C106 . . . . 1.6(4) ?
C39 N5 C26 C106 . . . . 176.5(4) ?
C27 N5 C26 S4 . . . . -180.0(3) ?
C39 N5 C26 S4 . . . . -5.0(6) ?
Cr1 S4 C26 N5 . . . . 166.9(3) ?
Cr1 S4 C26 C106 . . . . -14.9(4) ?
C26 N5 C27 N6 . . . . -2.3(4) ?
C39 N5 C27 N6 . . . . -177.3(4) ?
C26 N5 C27 S5 . . . . 177.9(3) ?
C39 N5 C27 S5 . . . . 3.0(6) ?
C106 N6 C27 N5 . . . . 2.2(4) ?
C108 N6 C27 N5 . . . . -170.1(4) ?
C106 N6 C27 S5 . . . . -178.1(3) ?
C108 N6 C27 S5 . . . . 9.7(6) ?
C32 C28 C29 C31' . . . . -97.(2) ?
C108 C28 C29 C31' . . . . 81.(2) ?
C32 C28 C29 C30 . . . . 43.3(7) ?
C108 C28 C29 C30 . . . . -139.3(5) ?
C32 C28 C29 C31 . . . . -77.6(8) ?
C108 C28 C29 C31 . . . . 99.8(8) ?
C108 C28 C32 C33 . . . . 0.0(7) ?
C29 C28 C32 C33 . . . . 177.5(5) ?
C28 C32 C33 C34 . . . . 1.0(8) ?
C32 C33 C34 C35 . . . . -1.1(7) ?
C33 C34 C35 C108 . . . . 0.3(7) ?
C33 C34 C35 C36 . . . . 177.9(4) ?
C108 C35 C36 C38 . . . . -148.6(5) ?
C34 C35 C36 C38 . . . . 34.0(7) ?
C108 C35 C36 C37 . . . . 86.5(5) ?
C34 C35 C36 C37 . . . . -91.0(5) ?
C26 N5 C39 C47 . . . . -92.6(5) ?
C27 N5 C39 C47 . . . . 81.7(5) ?
C26 N5 C39 C40 . . . . 86.6(5) ?
C27 N5 C39 C40 . . . . -99.1(5) ?
C47 C39 C40 C44 . . . . -4.1(7) ?
N5 C39 C40 C44 . . . . 176.8(4) ?
C47 C39 C40 C41 . . . . 175.7(4) ?
N5 C39 C40 C41 . . . . -3.5(6) ?
C44 C40 C41 C42 . . . . -86.4(5) ?
C39 C40 C41 C42 . . . . 93.8(5) ?
C44 C40 C41 C43 . . . . 37.4(6) ?
C39 C40 C41 C43 . . . . -142.4(5) ?
C39 C40 C44 C45 . . . . 0.9(7) ?
C41 C40 C44 C45 . . . . -178.8(5) ?
C40 C44 C45 C46 . . . . 1.9(9) ?
C44 C45 C46 C47 . . . . -1.8(10) ?
C40 C39 C47 C46 . . . . 4.1(7) ?
N5 C39 C47 C46 . . . . -176.7(5) ?
C40 C39 C47 C48 . . . . -172.9(5) ?
N5 C39 C47 C48 . . . . 6.3(7) ?
C45 C46 C47 C39 . . . . -1.1(9) ?
C45 C46 C47 C48 . . . . 176.0(6) ?
C39 C47 C48 C50 . . . . 115.8(6) ?
C46 C47 C48 C50 . . . . -61.1(8) ?
C39 C47 C48 C49 . . . . -119.5(6) ?
C46 C47 C48 C49 . . . . 63.6(7) ?
C52 N11 C51 C107 . . . . 0.4(4) ?
C53 N11 C51 C107 . . . . 174.6(4) ?
C52 N11 C51 S7 . . . . 179.6(3) ?
C53 N11 C51 S7 . . . . -6.2(6) ?
Cr1 S7 C51 N11 . . . . 164.6(3) ?
Cr1 S7 C51 C107 . . . . -16.4(4) ?
C51 N11 C52 N10 . . . . -1.3(4) ?
C53 N11 C52 N10 . . . . -175.4(4) ?
C51 N11 C52 S8 . . . . 178.7(3) ?
C53 N11 C52 S8 . . . . 4.6(6) ?
C107 N10 C52 N11 . . . . 1.7(4) ?
C65 N10 C52 N11 . . . . -174.1(4) ?
C107 N10 C52 S8 . . . . -178.3(3) ?
C65 N10 C52 S8 . . . . 5.9(6) ?
C52 N11 C53 C58 . . . . 95.4(5) ?
C51 N11 C53 C58 . . . . -77.9(5) ?
C52 N11 C53 C54 . . . . -86.4(5) ?
C51 N11 C53 C54 . . . . 100.2(5) ?
C58 C53 C54 C55 . . . . -1.6(8) ?
N11 C53 C54 C55 . . . . -179.6(5) ?
C58 C53 C54 C62 . . . . -179.9(6) ?
N11 C53 C54 C62 . . . . 2.0(8) ?
C53 C54 C55 C56 . . . . 1.1(9) ?
C62 C54 C55 C56 . . . . 179.5(6) ?
C54 C55 C56 C57 . . . . -0.1(10) ?
C55 C56 C57 C58 . . . . -0.6(9) ?
C54 C53 C58 C57 . . . . 1.0(7) ?
N11 C53 C58 C57 . . . . 179.0(4) ?
C54 C53 C58 C59 . . . . 178.8(5) ?
N11 C53 C58 C59 . . . . -3.1(7) ?
C56 C57 C58 C53 . . . . 0.2(8) ?
C56 C57 C58 C59 . . . . -177.8(5) ?
C53 C58 C59 C61 . . . . -101.6(6) ?
C57 C58 C59 C61 . . . . 76.2(6) ?
C53 C58 C59 C60 . . . . 133.5(5) ?
C57 C58 C59 C60 . . . . -48.7(7) ?
C53 C54 C62 C64 . . . . -124.1(6) ?
C55 C54 C62 C64 . . . . 57.7(9) ?
C53 C54 C62 C63 . . . . 112.0(7) ?
C55 C54 C62 C63 . . . . -66.3(9) ?
C107 N10 C65 C70 . . . . -95.2(5) ?
C52 N10 C65 C70 . . . . 80.1(5) ?
C107 N10 C65 C66 . . . . 82.4(5) ?
C52 N10 C65 C66 . . . . -102.4(5) ?
C70 C65 C66 C67 . . . . -0.7(6) ?
N10 C65 C66 C67 . . . . -178.2(4) ?
C70 C65 C66 C74 . . . . -179.0(4) ?
N10 C65 C66 C74 . . . . 3.6(6) ?
C65 C66 C67 C68 . . . . 0.6(7) ?
C74 C66 C67 C68 . . . . 178.9(4) ?
C66 C67 C68 C69 . . . . -0.4(8) ?
C67 C68 C69 C70 . . . . 0.4(7) ?
C68 C69 C70 C65 . . . . -0.5(7) ?
C68 C69 C70 C71 . . . . 178.0(4) ?
C66 C65 C70 C69 . . . . 0.6(6) ?
N10 C65 C70 C69 . . . . 178.1(4) ?
C66 C65 C70 C71 . . . . -177.8(4) ?
N10 C65 C70 C71 . . . . -0.3(6) ?
C69 C70 C71 C73 . . . . -69.8(6) ?
C65 C70 C71 C73 . . . . 108.5(6) ?
C69 C70 C71 C72 . . . . 55.3(6) ?
C65 C70 C71 C72 . . . . -126.4(5) ?
C67 C66 C74 C75 . . . . 50.1(6) ?
C65 C66 C74 C75 . . . . -131.7(5) ?
C67 C66 C74 C76 . . . . -75.9(6) ?
C65 C66 C74 C76 . . . . 102.2(5) ?
C89 C77 C78 C79 . . . . -0.6(9) ?
C77 C78 C79 C80 . . . . -1.2(8) ?
C77 C78 C79 C100 . . . . 177.9(6) ?
C78 C79 C80 C88 . . . . 2.0(8) ?
C100 C79 C80 C88 . . . . -177.1(5) ?
C78 C79 C80 N12 . . . . -176.0(5) ?
C100 C79 C80 N12 . . . . 4.9(8) ?
C81 N12 C80 C79 . . . . -92.6(6) ?
C91 N12 C80 C79 . . . . 92.7(6) ?
C81 N12 C80 C88 . . . . 89.2(6) ?
C91 N12 C80 C88 . . . . -85.4(6) ?
C91 N12 C81 N13 . . . . -0.9(5) ?
C80 N12 C81 N13 . . . . -176.2(4) ?
C91 N12 C81 S10 . . . . 178.7(4) ?
C80 N12 C81 S10 . . . . 3.4(7) ?
C90 N13 C81 N12 . . . . 0.3(5) ?
C82 N13 C81 N12 . . . . -179.2(4) ?
C90 N13 C81 S10 . . . . -179.3(4) ?
C82 N13 C81 S10 . . . . 1.2(7) ?
C81 N13 C82 C83 . . . . -86.3(6) ?
C90 N13 C82 C83 . . . . 94.3(6) ?
C81 N13 C82 C95 . . . . 95.1(5) ?
C90 N13 C82 C95 . . . . -84.3(6) ?
C95 C82 C83 C92 . . . . 1.2(6) ?
N13 C82 C83 C92 . . . . -177.3(4) ?
C95 C82 C83 C84 . . . . -178.7(4) ?
N13 C82 C83 C84 . . . . 2.8(6) ?
C82 C83 C84 C99 . . . . 127.1(7) ?
C92 C83 C84 C99 . . . . -52.8(8) ?
C82 C83 C84 C85 . . . . -99.5(8) ?
C92 C83 C84 C85 . . . . 80.6(8) ?
C82 C83 C84 C85' . . . . -142.(2) ?
C92 C83 C84 C85' . . . . 38.(2) ?
C79 C80 C88 C89 . . . . -1.0(7) ?
N12 C80 C88 C89 . . . . 177.0(4) ?
C79 C80 C88 C87 . . . . 178.3(5) ?
N12 C80 C88 C87 . . . . -3.6(7) ?
C103 C87 C88 C80 . . . . -118.5(6) ?
C86 C87 C88 C80 . . . . 116.3(5) ?
C103 C87 C88 C89 . . . . 60.8(7) ?
C86 C87 C88 C89 . . . . -64.4(7) ?
C78 C77 C89 C88 . . . . 1.6(9) ?
C80 C88 C89 C77 . . . . -0.9(8) ?
C87 C88 C89 C77 . . . . 179.8(5) ?
C81 N13 C90 C91 . . . . 0.3(7) ?
C82 N13 C90 C91 . . . . 179.8(5) ?
N13 C90 C91 N12 . . . . -0.9(7) ?
C81 N12 C91 C90 . . . . 1.1(7) ?
C80 N12 C91 C90 . . . . 176.4(5) ?
C82 C83 C92 C93 . . . . -0.8(7) ?
C84 C83 C92 C93 . . . . 179.1(5) ?
C83 C92 C93 C94 . . . . 0.1(8) ?
C92 C93 C94 C95 . . . . 0.2(8) ?
C83 C82 C95 C94 . . . . -0.9(6) ?
N13 C82 C95 C94 . . . . 177.6(4) ?
C83 C82 C95 C96 . . . . 177.0(4) ?
N13 C82 C95 C96 . . . . -4.5(6) ?
C93 C94 C95 C82 . . . . 0.2(7) ?
C93 C94 C95 C96 . . . . -177.8(5) ?
C82 C95 C96 C98' . . . . 100.(2) ?
C94 C95 C96 C98' . . . . -82.(2) ?
C82 C95 C96 C97 . . . . -104.0(7) ?
C94 C95 C96 C97 . . . . 73.9(7) ?
C82 C95 C96 C98 . . . . 140.6(9) ?
C94 C95 C96 C98 . . . . -41.5(10) ?
C80 C79 C100 C10B . . . . -75.8(19) ?
C78 C79 C100 C10B . . . . 105.1(19) ?
C80 C79 C100 C101 . . . . 149.7(6) ?
C78 C79 C100 C101 . . . . -29.4(9) ?
C80 C79 C100 C10A . . . . -84.2(11) ?
C78 C79 C100 C10A . . . . 96.7(11) ?
C1 N4 C104 C105 . . . . -0.5(5) ?
C2 N4 C104 C105 . . . . 178.7(4) ?
C1 N4 C104 S1 . . . . 177.6(3) ?
C2 N4 C104 S1 . . . . -3.2(6) ?
Cr1 S1 C104 N4 . . . . 167.0(3) ?
Cr1 S1 C104 C105 . . . . -15.1(4) ?
C1 N3 C105 C104 . . . . -1.3(5) ?
C14 N3 C105 C104 . . . . 176.5(4) ?
C1 N3 C105 S3 . . . . 177.8(3) ?
C14 N3 C105 S3 . . . . -4.3(6) ?
N4 C104 C105 N3 . . . . 1.1(4) ?
S1 C104 C105 N3 . . . . -177.1(3) ?
N4 C104 C105 S3 . . . . -178.0(3) ?
S1 C104 C105 S3 . . . . 3.8(5) ?
Cr1 S3 C105 N3 . . . . -168.7(3) ?
Cr1 S3 C105 C104 . . . . 10.2(4) ?
C27 N6 C106 C26 . . . . -1.3(4) ?
C108 N6 C106 C26 . . . . 171.1(3) ?
C27 N6 C106 S6 . . . . 176.1(3) ?
C108 N6 C106 S6 . . . . -11.5(6) ?
N5 C26 C106 N6 . . . . -0.2(4) ?
S4 C26 C106 N6 . . . . -178.7(3) ?
N5 C26 C106 S6 . . . . -177.7(3) ?
S4 C26 C106 S6 . . . . 3.8(5) ?
Cr1 S6 C106 N6 . . . . -167.1(3) ?
Cr1 S6 C106 C26 . . . . 9.8(4) ?
C52 N10 C107 C51 . . . . -1.5(4) ?
C65 N10 C107 C51 . . . . 174.3(4) ?
C52 N10 C107 S9 . . . . 175.3(3) ?
C65 N10 C107 S9 . . . . -8.9(6) ?
N11 C51 C107 N10 . . . . 0.6(4) ?
S7 C51 C107 N10 . . . . -178.5(3) ?
N11 C51 C107 S9 . . . . -176.3(3) ?
S7 C51 C107 S9 . . . . 4.6(5) ?
Cr1 S9 C107 N10 . . . . -165.9(3) ?
Cr1 S9 C107 C51 . . . . 10.4(4) ?
C34 C35 C108 C28 . . . . 0.7(6) ?
C36 C35 C108 C28 . . . . -176.9(4) ?
C34 C35 C108 N6 . . . . -175.1(4) ?
C36 C35 C108 N6 . . . . 7.4(6) ?
C32 C28 C108 C35 . . . . -0.8(6) ?
C29 C28 C108 C35 . . . . -178.3(4) ?
C32 C28 C108 N6 . . . . 175.0(4) ?
C29 C28 C108 N6 . . . . -2.5(6) ?
C106 N6 C108 C35 . . . . 78.1(5) ?
C27 N6 C108 C35 . . . . -110.6(4) ?
C106 N6 C108 C28 . . . . -97.9(5) ?
C27 N6 C108 C28 . . . . 73.3(5) ?



####################################################################### 
# 
# 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_SD_Cr15a
_database_code_depnum_ccdc_archive 'CCDC 2412264'
loop_
_audit_author_name
_audit_author_address
'Saurav Ghosh'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H102 Cr N6 S6 Se3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1640.92

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.5297(5)
_cell_length_b                   26.3317(9)
_cell_length_c                   44.3217(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.3320(10)
_cell_angle_gamma                90
_cell_volume                     19087.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9169
_cell_measurement_theta_min      2.4906
_cell_measurement_theta_max      22.6551
_cell_measurement_temperature    100(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6816

_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Four-circle Kappa diffractometer'
_diffrn_measurement_method       'φ and ω scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            251638
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       54

_refine_special_details          
;
;

_reflns_number_total             19552
_reflns_number_gt                14906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1216
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.003
_refine_ls_number_reflns         19552
_refine_ls_number_parameters     983
_refine_ls_number_restraints     120
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+11.9219P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cr Cr 0.3209 0.6236 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.58385(2) 0.51279(2) 0.63366(2) 0.03203(9) Uani d . . . 1.000000 . .
Se Se2 0.83776(2) 0.30091(2) 0.66806(2) 0.06415(11) Uani d . . . 1.000000 . .
Se Se3 0.17538(2) 0.48295(2) 0.56705(2) 0.07906(13) Uani d . . . 1.000000 . .
Se Se1 0.77317(2) 0.75093(2) 0.65537(2) 0.05484(9) Uani d . . . 1.000000 . .
S S3 0.70510(4) 0.48182(2) 0.61774(2) 0.04373(15) Uani d . . . 1.000000 . .
S S5 0.51682(4) 0.47575(2) 0.58776(2) 0.04157(15) Uani d . . . 1.000000 . .
S S4 0.58474(4) 0.44204(2) 0.66753(2) 0.03846(14) Uani d . . . 1.000000 . .
S S2 0.60484(4) 0.58276(2) 0.60205(2) 0.03981(14) Uani d . . . 1.000000 . .
S S1 0.64223(4) 0.56108(2) 0.67723(2) 0.04083(15) Uani d . . . 1.000000 . .
S S6 0.45444(4) 0.53379(2) 0.64745(2) 0.03973(14) Uani d . . . 1.000000 . .
N N6 0.34948(13) 0.47678(9) 0.57168(5) 0.0472(5) Uani d . . . 1.000000 . .
N N4 0.70549(11) 0.36851(7) 0.67318(4) 0.0374(4) Uani d . . . 1.000000 . .
N N3 0.77885(12) 0.39248(8) 0.63838(5) 0.0451(5) Uani d . . . 1.000000 . .
N N2 0.69112(12) 0.66798(7) 0.62318(4) 0.0387(4) Uani d . . . 1.000000 . .
N N1 0.70769(11) 0.65670(7) 0.67266(4) 0.0360(4) Uani d . . . 1.000000 . .
N N5 0.30866(12) 0.51059(8) 0.61192(5) 0.0411(5) Uani d . . . 1.000000 . .
C C44 0.60410(19) 0.28650(11) 0.72425(7) 0.0583(8) Uani d . . . 1.000000 . .
H H44 0.561155 0.262324 0.723322 0.070000 Uiso calc U . R 1.000000 . .
C C45 0.62120(15) 0.30895(9) 0.69729(6) 0.0447(6) Uani d . . . 1.000000 . .
C C2 0.66848(13) 0.61411(8) 0.65965(5) 0.0346(5) Uani d . . . 1.000000 . .
C C3 0.65681(13) 0.62174(8) 0.62822(5) 0.0349(5) Uani d . . . 1.000000 . .
C C72 0.3666(3) 0.36630(16) 0.56973(9) 0.1020(15) Uani d . . . 1.000000 . .
H H72 0.377660 0.389526 0.587703 0.122000 Uiso calc U . R 1.000000 A 1
C C6 0.7937(2) 0.66440(13) 0.75447(7) 0.0696(9) Uani d . . . 1.000000 . .
H H6 0.839798 0.653282 0.768211 0.084000 Uiso calc U . R 1.000000 . .
C C15 0.6279(2) 0.71773(12) 0.58024(7) 0.0636(8) Uani d . . . 1.000000 . .
C C14 0.6306(3) 0.73622(13) 0.55074(8) 0.0766(10) Uani d . . . 1.000000 . .
H H14 0.586585 0.756186 0.540920 0.092000 Uiso calc U . R 1.000000 . .
C C38 0.41850(15) 0.48838(9) 0.59163(5) 0.0388(5) Uani d . . . 1.000000 . .
C C69 0.3093(3) 0.65796(14) 0.63656(12) 0.1063(15) Uani d . . . 1.000000 . .
H H69A 0.325279 0.683863 0.622680 0.159000 Uiso calc U . R 1.000000 . .
H H69B 0.358399 0.643893 0.648769 0.159000 Uiso calc U . R 1.000000 . .
H H69C 0.274299 0.673339 0.650103 0.159000 Uiso calc U . R 1.000000 . .
C C62 0.23760(18) 0.57448(11) 0.63808(7) 0.0573(7) Uani d . . . 1.000000 . .
C C63 0.1909(2) 0.58522(13) 0.66099(9) 0.0709(9) Uani d . . . 1.000000 . .
H H63 0.175195 0.619307 0.664109 0.085000 Uiso calc U . R 1.000000 . .
C C64 0.1672(2) 0.54777(14) 0.67903(8) 0.0716(9) Uani d . . . 1.000000 . .
H H64 0.135453 0.556247 0.694549 0.086000 Uiso calc U . R 1.000000 . .
C C65 0.18828(18) 0.49817(13) 0.67523(7) 0.0614(8) Uani d . . . 1.000000 . .
H H65 0.171258 0.472765 0.688171 0.074000 Uiso calc U . R 1.000000 . .
C C66 0.23439(15) 0.48454(10) 0.65260(6) 0.0460(6) Uani d . . . 1.000000 . .
C C39 0.39297(14) 0.51031(8) 0.61707(5) 0.0363(5) Uani d . . . 1.000000 . .
C C67 0.2630(3) 0.61584(13) 0.61821(9) 0.0822(11) Uani d . . . 1.000000 . .
H H67 0.300578 0.600486 0.604967 0.099000 Uiso calc U . R 1.000000 . .
C C37 0.28029(16) 0.49025(11) 0.58403(6) 0.0498(6) Uani d . . . 1.000000 . .
C C55 0.25816(18) 0.42944(11) 0.64827(8) 0.0587(7) Uani d . . . 1.000000 . .
H H55 0.278414 0.426878 0.628130 0.070000 Uiso calc U . R 1.000000 . .
C C57 0.3277(2) 0.41323(15) 0.67283(10) 0.0896(12) Uani d . . . 1.000000 . .
H H57A 0.342187 0.377785 0.669480 0.134000 Uiso calc U . R 1.000000 . .
H H57B 0.310294 0.416556 0.692949 0.134000 Uiso calc U . R 1.000000 . .
H H57C 0.375452 0.434933 0.671845 0.134000 Uiso calc U . R 1.000000 . .
C C78 0.3562(13) 0.4457(6) 0.5421(5) 0.041(3) Uani d U P . 0.46(2) B 1
C C73 0.3714(10) 0.3957(7) 0.5427(4) 0.051(3) Uani d U P . 0.46(2) B 1
C C74 0.3765(9) 0.3725(5) 0.5151(3) 0.062(3) Uani d U P . 0.46(2) B 1
H H74 0.385332 0.336861 0.514577 0.074000 Uiso calc U P R 0.46(2) B 1
C C75 0.3692(9) 0.3995(5) 0.4884(3) 0.066(3) Uani d U P . 0.46(2) B 1
H H75 0.373804 0.382392 0.469866 0.079000 Uiso calc U P R 0.46(2) B 1
C C76 0.3553(10) 0.4508(5) 0.4880(4) 0.060(3) Uani d U P . 0.46(2) B 1
H H76 0.348050 0.469652 0.469562 0.073000 Uiso calc U P R 0.46(2) B 1
C C77 0.3524(14) 0.4747(6) 0.5171(6) 0.065(4) Uani d U P . 0.46(2) B 1
C C78' 0.3462(11) 0.4595(6) 0.5421(5) 0.049(3) Uani d U P . 0.54(2) B 2
C C73' 0.3485(10) 0.4049(8) 0.5405(5) 0.076(4) Uani d U P . 0.54(2) B 2
C C74' 0.3480(11) 0.3854(7) 0.5110(4) 0.108(5) Uani d U P . 0.54(2) B 2
H H74' 0.347769 0.349815 0.507482 0.130000 Uiso calc U P R 0.54(2) B 2
C C75' 0.3477(9) 0.4188(8) 0.4876(3) 0.094(4) Uani d U P . 0.54(2) B 2
H H75' 0.350313 0.404698 0.468003 0.113000 Uiso calc U P R 0.54(2) B 2
C C76' 0.3442(10) 0.4683(7) 0.4892(4) 0.090(4) Uani d U P . 0.54(2) B 2
H H76' 0.341970 0.488581 0.471365 0.108000 Uiso calc U P R 0.54(2) B 2
C C77' 0.3438(10) 0.4899(6) 0.5170(4) 0.061(3) Uani d U P . 0.54(2) B 2
C C79 0.3376(3) 0.5384(2) 0.51789(11) 0.1059(15) Uani d . . . 1.000000 . .
H H79 0.343609 0.544565 0.540359 0.127000 Uiso calc U . R 1.000000 B 1
C C80 0.4135(3) 0.5661(2) 0.50978(13) 0.1298(18) Uani d . . . 1.000000 . .
H H80A 0.408881 0.602512 0.513826 0.195000 Uiso calc U . R 1.000000 . .
H H80B 0.417425 0.560929 0.488145 0.195000 Uiso calc U . R 1.000000 . .
H H80C 0.462668 0.552589 0.522220 0.195000 Uiso calc U . R 1.000000 . .
C C68 0.1881(4) 0.6365(2) 0.59719(13) 0.143(2) Uani d . . . 1.000000 . .
H H68A 0.158762 0.608336 0.586060 0.215000 Uiso calc U . R 1.000000 . .
H H68B 0.206104 0.660567 0.582648 0.215000 Uiso calc U . R 1.000000 . .
H H68C 0.151752 0.653852 0.609469 0.215000 Uiso calc U . R 1.000000 . .
C C56 0.1856(2) 0.39370(13) 0.64748(11) 0.0932(13) Uani d . . . 1.000000 . .
H H56A 0.201936 0.359368 0.642316 0.140000 Uiso calc U . R 1.000000 . .
H H56B 0.140915 0.405428 0.632097 0.140000 Uiso calc U . R 1.000000 . .
H H56C 0.167244 0.393269 0.667537 0.140000 Uiso calc U . R 1.000000 . .
C C30 0.67051(13) 0.41241(9) 0.66038(5) 0.0358(5) Uani d . . . 1.000000 . .
C C70 0.2842(4) 0.3408(2) 0.57064(15) 0.164(3) Uani d . . . 1.000000 . .
H H70A 0.288334 0.317705 0.588126 0.246000 Uiso calc U . R 1.000000 . .
H H70B 0.268390 0.321567 0.551774 0.246000 Uiso calc U . R 1.000000 . .
H H70C 0.242775 0.366782 0.572589 0.246000 Uiso calc U . R 1.000000 . .
C C28 0.77263(15) 0.35545(10) 0.65956(6) 0.0447(6) Uani d . . . 1.000000 . .
C C29 0.71758(14) 0.42813(9) 0.63850(6) 0.0394(5) Uani d . . . 1.000000 . .
C C31 0.83936(16) 0.39594(11) 0.61798(7) 0.0539(7) Uani d . . . 1.000000 . .
C C40 0.68448(15) 0.34417(9) 0.70031(6) 0.0394(5) Uani d . . . 1.000000 . .
C C43 0.6477(2) 0.29855(12) 0.75186(7) 0.0646(8) Uani d . . . 1.000000 . .
H H43 0.634754 0.282667 0.769798 0.078000 Uiso calc U . R 1.000000 . .
C C42 0.7104(2) 0.33348(11) 0.75402(7) 0.0598(8) Uani d . . . 1.000000 . .
H H42 0.740481 0.341213 0.773394 0.072000 Uiso calc U . R 1.000000 . .
C C41 0.73005(17) 0.35757(10) 0.72805(6) 0.0489(6) Uani d . . . 1.000000 . .
C C1 0.72271(14) 0.69027(9) 0.65032(6) 0.0390(5) Uani d . . . 1.000000 . .
C C10 0.69368(17) 0.68892(9) 0.59330(6) 0.0448(6) Uani d . . . 1.000000 . .
C C13 0.6948(3) 0.72598(13) 0.53612(8) 0.0745(10) Uani d . . . 1.000000 . .
H H13 0.695361 0.738749 0.516106 0.089000 Uiso calc U . R 1.000000 . .
C C12 0.7585(2) 0.69785(14) 0.54950(7) 0.0732(10) Uani d . . . 1.000000 . .
H H12 0.803124 0.691352 0.538748 0.088000 Uiso calc U . R 1.000000 . .
C C11 0.75998(19) 0.67809(12) 0.57894(7) 0.0578(7) Uani d . . . 1.000000 . .
C C71 0.4354(5) 0.3286(2) 0.57171(16) 0.172(3) Uani d . . . 1.000000 . .
H H71A 0.435883 0.307746 0.590047 0.258000 Uiso calc U . R 1.000000 . .
H H71B 0.487531 0.346732 0.572738 0.258000 Uiso calc U . R 1.000000 . .
H H71C 0.427752 0.306721 0.553630 0.258000 Uiso calc U . R 1.000000 . .
C C32 0.90422(17) 0.42956(13) 0.62562(9) 0.0669(9) Uani d . . . 1.000000 . .
C C33 0.9580(2) 0.43450(17) 0.60438(11) 0.0901(13) Uani d . . . 1.000000 . .
H H33 1.003107 0.457025 0.608461 0.108000 Uiso calc U . R 1.000000 . .
C C34 0.9470(3) 0.4076(2) 0.57779(12) 0.1028(15) Uani d U . . 1.000000 . .
H H34 0.985037 0.411512 0.563796 0.123000 Uiso calc U . R 1.000000 . .
C C35 0.8825(3) 0.37513(17) 0.57088(9) 0.0905(13) Uani d . . . 1.000000 . .
H H35 0.876099 0.357174 0.552094 0.109000 Uiso calc U . R 1.000000 . .
C C36 0.8252(2) 0.36782(13) 0.59116(8) 0.0658(9) Uani d . . . 1.000000 . .
C C49 0.57457(17) 0.29482(11) 0.66678(7) 0.0559(7) Uani d . . . 1.000000 . .
H H49 0.593378 0.315749 0.650299 0.067000 Uiso calc U . R 1.000000 B 1
C C50 0.4835(2) 0.30053(17) 0.66622(10) 0.0934(13) Uani d . . . 1.000000 . .
H H50A 0.455786 0.296658 0.645251 0.140000 Uiso calc U . R 1.000000 . .
H H50B 0.471648 0.334235 0.673877 0.140000 Uiso calc U . R 1.000000 . .
H H50C 0.463925 0.274413 0.679158 0.140000 Uiso calc U . R 1.000000 . .
C C46 0.7958(2) 0.39777(13) 0.73047(7) 0.0676(9) Uani d . . . 1.000000 . .
H H46 0.810144 0.403419 0.709565 0.081000 Uiso calc U . R 1.000000 . .
C C47 0.7619(3) 0.44767(14) 0.74106(11) 0.1081(15) Uani d . . . 1.000000 . .
H H47A 0.802574 0.474637 0.740606 0.162000 Uiso calc U . R 1.000000 . .
H H47B 0.749620 0.443702 0.761912 0.162000 Uiso calc U . R 1.000000 . .
H H47C 0.711807 0.456657 0.727468 0.162000 Uiso calc U . R 1.000000 . .
C C4 0.71791(15) 0.66893(9) 0.70480(5) 0.0422(6) Uani d . . . 1.000000 . .
C C5 0.78705(17) 0.65109(10) 0.72352(6) 0.0508(7) Uani d . . . 1.000000 . .
C C7 0.7349(3) 0.69314(15) 0.76516(8) 0.0783(11) Uani d . . . 1.000000 . .
H H7 0.740801 0.701629 0.786192 0.094000 Uiso calc U . R 1.000000 . .
C C8 0.6677(2) 0.70982(13) 0.74595(7) 0.0673(9) Uani d . . . 1.000000 . .
H H8 0.627751 0.729715 0.753900 0.081000 Uiso calc U . R 1.000000 . .
C C9 0.65698(17) 0.69814(10) 0.71503(6) 0.0510(7) Uani d . . . 1.000000 . .
C C27 0.5549(3) 0.7283(2) 0.59624(11) 0.1080(17) Uani d . . . 1.000000 . .
H H27 0.570726 0.714347 0.617263 0.130000 Uiso calc U . R 1.000000 B 1
C C25 0.5440(4) 0.7851(2) 0.60100(14) 0.142(2) Uani d . . . 1.000000 . .
H H25A 0.500925 0.790567 0.613673 0.212000 Uiso calc U . R 1.000000 . .
H H25B 0.528752 0.801661 0.581193 0.212000 Uiso calc U . R 1.000000 . .
H H25C 0.595479 0.799551 0.611179 0.212000 Uiso calc U . R 1.000000 . .
C C81 0.2655(15) 0.5733(10) 0.5066(6) 0.156(7) Uani d U P . 0.46(2) B 1
H H81A 0.271995 0.605559 0.517676 0.233000 Uiso calc U P R 0.46(2) B 1
H H81B 0.214392 0.557011 0.510088 0.233000 Uiso calc U P R 0.46(2) B 1
H H81C 0.264037 0.579655 0.484715 0.233000 Uiso calc U P R 0.46(2) B 1
C C81' 0.2555(9) 0.5506(7) 0.4939(4) 0.114(5) Uani d U P . 0.54(2) B 2
H H81D 0.237080 0.585256 0.497289 0.171000 Uiso calc U P R 0.54(2) B 2
H H81E 0.212415 0.526470 0.497033 0.171000 Uiso calc U P R 0.54(2) B 2
H H81F 0.267797 0.547520 0.473014 0.171000 Uiso calc U P R 0.54(2) B 2
C C23 0.8301(2) 0.64560(18) 0.59382(8) 0.0838(11) Uani d . . . 1.000000 . .
H H23 0.819634 0.637399 0.614937 0.101000 Uiso calc U . R 1.000000 . .
C C24 0.8344(3) 0.59603(18) 0.57694(12) 0.1115(15) Uani d . . . 1.000000 . .
H H24A 0.880324 0.575785 0.586993 0.167000 Uiso calc U . R 1.000000 . .
H H24B 0.842392 0.602980 0.555844 0.167000 Uiso calc U . R 1.000000 . .
H H24C 0.783345 0.577169 0.577022 0.167000 Uiso calc U . R 1.000000 . .
C C58 0.9161(2) 0.45911(15) 0.65524(9) 0.0772(10) Uani d . . . 1.000000 . .
H H58 0.862475 0.459021 0.663210 0.093000 Uiso calc U . R 1.000000 . .
C C59 0.9397(3) 0.51435(17) 0.65150(13) 0.1182(17) Uani d . . . 1.000000 . .
H H59A 0.944699 0.531522 0.671301 0.177000 Uiso calc U . R 1.000000 . .
H H59B 0.897433 0.531184 0.637132 0.177000 Uiso calc U . R 1.000000 . .
H H59C 0.992077 0.515940 0.643655 0.177000 Uiso calc U . R 1.000000 . .
C C54 0.7533(2) 0.33256(14) 0.58395(8) 0.0746(9) Uani d . . . 1.000000 . .
H H54 0.733817 0.324990 0.603805 0.090000 Uiso calc U . R 1.000000 . .
C C52 0.6825(3) 0.35671(18) 0.56392(13) 0.1201(17) Uani d . . . 1.000000 . .
H H52A 0.634061 0.335108 0.563337 0.180000 Uiso calc U . R 1.000000 . .
H H52B 0.696078 0.360648 0.543242 0.180000 Uiso calc U . R 1.000000 . .
H H52C 0.671339 0.390130 0.572131 0.180000 Uiso calc U . R 1.000000 . .
C C51 0.5902(19) 0.2376(11) 0.6615(6) 0.078(5) Uani d U P . 0.46(2) B 1
H H51A 0.563094 0.227710 0.641196 0.117000 Uiso calc U P R 0.46(2) B 1
H H51B 0.568317 0.217430 0.677013 0.117000 Uiso calc U P R 0.46(2) B 1
H H51C 0.649161 0.231609 0.662868 0.117000 Uiso calc U P R 0.46(2) B 1
C C51' 0.6002(16) 0.2450(10) 0.6541(6) 0.099(7) Uani d U P . 0.54(2) B 2
H H51D 0.567205 0.238642 0.634231 0.148000 Uiso calc U P R 0.54(2) B 2
H H51E 0.592043 0.217439 0.668147 0.148000 Uiso calc U P R 0.54(2) B 2
H H51F 0.658136 0.246752 0.651580 0.148000 Uiso calc U P R 0.54(2) B 2
C C48 0.8737(2) 0.38186(19) 0.75109(10) 0.1108(16) Uani d . . . 1.000000 . .
H H48A 0.913879 0.409408 0.752175 0.166000 Uiso calc U . R 1.000000 . .
H H48B 0.896237 0.351349 0.742761 0.166000 Uiso calc U . R 1.000000 . .
H H48C 0.861003 0.374607 0.771578 0.166000 Uiso calc U . R 1.000000 . .
C C19 0.85196(18) 0.62047(11) 0.71126(7) 0.0602(8) Uani d . . . 1.000000 . .
H H19 0.827438 0.606253 0.691068 0.072000 Uiso calc U . R 1.000000 . .
C C21 0.9242(2) 0.65334(15) 0.70616(10) 0.0883(12) Uani d . . . 1.000000 . .
H H21A 0.964404 0.632621 0.697499 0.132000 Uiso calc U . R 1.000000 . .
H H21B 0.949534 0.667696 0.725668 0.132000 Uiso calc U . R 1.000000 . .
H H21C 0.905354 0.680932 0.692038 0.132000 Uiso calc U . R 1.000000 . .
C C16 0.58220(17) 0.71629(12) 0.69422(7) 0.0591(7) Uani d . . . 1.000000 . .
H H16 0.591390 0.709099 0.672828 0.071000 Uiso calc U . R 1.000000 . .
C C18 0.5065(2) 0.68704(17) 0.69965(10) 0.0929(12) Uani d . . . 1.000000 . .
H H18A 0.460097 0.697307 0.684542 0.139000 Uiso calc U . R 1.000000 . .
H H18B 0.494211 0.694388 0.720183 0.139000 Uiso calc U . R 1.000000 . .
H H18C 0.516260 0.650560 0.697720 0.139000 Uiso calc U . R 1.000000 . .
C C22 0.9118(3) 0.6737(2) 0.59646(13) 0.135(2) Uani d . . . 1.000000 . .
H H22A 0.955562 0.651677 0.606301 0.202000 Uiso calc U . R 1.000000 . .
H H22B 0.909119 0.704529 0.608700 0.202000 Uiso calc U . R 1.000000 . .
H H22C 0.922969 0.683066 0.576056 0.202000 Uiso calc U . R 1.000000 . .
C C60 0.9781(2) 0.43254(18) 0.67902(10) 0.1001(14) Uani d . . . 1.000000 . .
H H60A 0.982588 0.451070 0.698367 0.150000 Uiso calc U . R 1.000000 . .
H H60B 1.031554 0.431814 0.671921 0.150000 Uiso calc U . R 1.000000 . .
H H60C 0.959941 0.397711 0.682012 0.150000 Uiso calc U . R 1.000000 . .
C C20 0.8818(2) 0.57564(15) 0.73221(11) 0.0979(13) Uani d . . . 1.000000 . .
H H20A 0.916591 0.553432 0.721827 0.147000 Uiso calc U . R 1.000000 . .
H H20B 0.834644 0.556378 0.737051 0.147000 Uiso calc U . R 1.000000 . .
H H20C 0.913297 0.588561 0.751088 0.147000 Uiso calc U . R 1.000000 . .
C C17 0.5694(3) 0.77323(15) 0.69666(13) 0.1110(16) Uani d . . . 1.000000 . .
H H17A 0.523972 0.783886 0.681242 0.167000 Uiso calc U . R 1.000000 . .
H H17B 0.619308 0.791095 0.693304 0.167000 Uiso calc U . R 1.000000 . .
H H17C 0.556565 0.781417 0.717017 0.167000 Uiso calc U . R 1.000000 . .
C C53 0.7735(4) 0.28201(19) 0.57082(16) 0.156(3) Uani d . . . 1.000000 . .
H H53A 0.725584 0.259743 0.569229 0.235000 Uiso calc U . R 1.000000 . .
H H53B 0.819099 0.266274 0.584176 0.235000 Uiso calc U . R 1.000000 . .
H H53C 0.789010 0.287181 0.550516 0.235000 Uiso calc U . R 1.000000 . .
C C26 0.4795(13) 0.7126(7) 0.5881(6) 0.128(6) Uani d U P . 0.46(2) B 1
H H26A 0.445600 0.723329 0.603341 0.192000 Uiso calc U P R 0.46(2) B 1
H H26B 0.478821 0.675415 0.586614 0.192000 Uiso calc U P R 0.46(2) B 1
H H26C 0.457708 0.727187 0.568239 0.192000 Uiso calc U P R 0.46(2) B 1
C C26' 0.4745(7) 0.6999(5) 0.5731(4) 0.092(4) Uani d U P . 0.54(2) B 2
H H26D 0.423877 0.705032 0.581779 0.137000 Uiso calc U P R 0.54(2) B 2
H H26E 0.485124 0.663457 0.571566 0.137000 Uiso calc U P R 0.54(2) B 2
H H26F 0.468799 0.715174 0.552701 0.137000 Uiso calc U P R 0.54(2) B 2
C C61 0.25813(14) 0.52356(10) 0.63476(6) 0.0438(6) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 S3 . 2.3644(7) ?
Cr1 S2 . 2.3704(7) ?
Cr1 S6 . 2.3735(7) ?
Cr1 S5 . 2.3803(7) ?
Cr1 S4 . 2.3914(7) ?
Cr1 S1 . 2.3950(7) ?
Se2 C28 . 1.802(2) ?
Se3 C37 . 1.798(3) ?
Se1 C1 . 1.801(2) ?
S3 C29 . 1.683(2) ?
S5 C38 . 1.692(3) ?
S4 C30 . 1.688(2) ?
S2 C3 . 1.688(2) ?
S1 C2 . 1.686(2) ?
S6 C39 . 1.683(2) ?
N6 C38 . 1.373(3) ?
N6 C37 . 1.384(4) ?
N6 C78' . 1.38(2) ?
N6 C78 . 1.56(2) ?
N4 C30 . 1.378(3) ?
N4 C28 . 1.381(3) ?
N4 C40 . 1.448(3) ?
N3 C28 . 1.368(3) ?
N3 C29 . 1.382(3) ?
N3 C31 . 1.445(3) ?
N2 C1 . 1.372(3) ?
N2 C3 . 1.375(3) ?
N2 C10 . 1.441(3) ?
N1 C1 . 1.377(3) ?
N1 C2 . 1.379(3) ?
N1 C4 . 1.446(3) ?
N5 C37 . 1.366(3) ?
N5 C39 . 1.379(3) ?
N5 C61 . 1.444(3) ?
C44 C43 . 1.365(5) ?
C44 C45 . 1.398(4) ?
C45 C40 . 1.390(3) ?
C45 C49 . 1.503(4) ?
C2 C3 . 1.393(3) ?
C72 C73 . 1.437(19) ?
C72 C71 . 1.502(8) ?
C72 C70 . 1.525(7) ?
C72 C73' . 1.64(2) ?
C6 C7 . 1.369(5) ?
C6 C5 . 1.404(4) ?
C15 C10 . 1.382(4) ?
C15 C14 . 1.402(4) ?
C15 C27 . 1.512(6) ?
C14 C13 . 1.349(5) ?
C38 C39 . 1.386(3) ?
C69 C67 . 1.516(5) ?
C62 C63 . 1.391(4) ?
C62 C61 . 1.396(4) ?
C62 C67 . 1.498(5) ?
C63 C64 . 1.362(5) ?
C64 C65 . 1.368(5) ?
C65 C66 . 1.392(4) ?
C66 C61 . 1.387(4) ?
C66 C55 . 1.523(4) ?
C67 C68 . 1.537(6) ?
C55 C56 . 1.521(5) ?
C55 C57 . 1.526(5) ?
C78 C73 . 1.34(2) ?
C78 C77 . 1.34(4) ?
C73 C74 . 1.38(2) ?
C74 C75 . 1.370(19) ?
C75 C76 . 1.369(16) ?
C76 C77 . 1.44(3) ?
C77 C79 . 1.695(16) ?
C78' C77' . 1.37(3) ?
C78' C73' . 1.44(2) ?
C73' C74' . 1.40(2) ?
C74' C75' . 1.36(2) ?
C75' C76' . 1.306(17) ?
C76' C77' . 1.36(3) ?
C77' C79 . 1.281(17) ?
C79 C81 . 1.53(2) ?
C79 C80 . 1.539(7) ?
C79 C81' . 1.629(14) ?
C30 C29 . 1.391(3) ?
C31 C36 . 1.391(5) ?
C31 C32 . 1.394(5) ?
C40 C41 . 1.391(4) ?
C43 C42 . 1.378(4) ?
C42 C41 . 1.393(4) ?
C41 C46 . 1.510(4) ?
C10 C11 . 1.374(4) ?
C13 C12 . 1.352(5) ?
C12 C11 . 1.402(4) ?
C11 C23 . 1.513(5) ?
C32 C33 . 1.391(5) ?
C32 C58 . 1.514(5) ?
C33 C34 . 1.364(6) ?
C34 C35 . 1.367(6) ?
C35 C36 . 1.410(5) ?
C36 C54 . 1.505(5) ?
C49 C51' . 1.51(3) ?
C49 C50 . 1.510(4) ?
C49 C51 . 1.55(3) ?
C46 C48 . 1.526(5) ?
C46 C47 . 1.529(6) ?
C4 C5 . 1.393(4) ?
C4 C9 . 1.394(4) ?
C5 C19 . 1.505(4) ?
C7 C8 . 1.370(5) ?
C8 C9 . 1.390(4) ?
C9 C16 . 1.509(4) ?
C27 C26 . 1.31(2) ?
C27 C25 . 1.525(7) ?
C27 C26' . 1.727(15) ?
C23 C24 . 1.511(6) ?
C23 C22 . 1.529(6) ?
C58 C59 . 1.521(5) ?
C58 C60 . 1.530(5) ?
C54 C52 . 1.504(5) ?
C54 C53 . 1.510(6) ?
C19 C21 . 1.518(5) ?
C19 C20 . 1.538(5) ?
C16 C18 . 1.518(5) ?
C16 C17 . 1.520(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S3 Cr1 S2 . . 83.61(2) ?
S3 Cr1 S6 . . 172.64(3) ?
S2 Cr1 S6 . . 100.70(3) ?
S3 Cr1 S5 . . 85.02(3) ?
S2 Cr1 S5 . . 84.44(2) ?
S6 Cr1 S5 . . 89.44(2) ?
S3 Cr1 S4 . . 89.45(2) ?
S2 Cr1 S4 . . 171.31(3) ?
S6 Cr1 S4 . . 86.77(2) ?
S5 Cr1 S4 . . 100.20(3) ?
S3 Cr1 S1 . . 99.43(3) ?
S2 Cr1 S1 . . 89.29(2) ?
S6 Cr1 S1 . . 86.65(2) ?
S5 Cr1 S1 . . 171.88(3) ?
S4 Cr1 S1 . . 86.70(2) ?
C29 S3 Cr1 . . 99.70(8) ?
C38 S5 Cr1 . . 99.65(9) ?
C30 S4 Cr1 . . 99.85(8) ?
C3 S2 Cr1 . . 99.79(8) ?
C2 S1 Cr1 . . 99.65(8) ?
C39 S6 Cr1 . . 99.83(9) ?
C38 N6 C37 . . 110.2(2) ?
C38 N6 C78' . . 126.8(8) ?
C37 N6 C78' . . 122.6(8) ?
C38 N6 C78 . . 120.3(8) ?
C37 N6 C78 . . 129.0(8) ?
C30 N4 C28 . . 110.16(19) ?
C30 N4 C40 . . 125.20(19) ?
C28 N4 C40 . . 123.85(19) ?
C28 N3 C29 . . 110.7(2) ?
C28 N3 C31 . . 127.0(2) ?
C29 N3 C31 . . 122.3(2) ?
C1 N2 C3 . . 110.48(19) ?
C1 N2 C10 . . 125.73(19) ?
C3 N2 C10 . . 123.79(19) ?
C1 N1 C2 . . 110.13(19) ?
C1 N1 C4 . . 123.92(19) ?
C2 N1 C4 . . 125.02(19) ?
C37 N5 C39 . . 110.7(2) ?
C37 N5 C61 . . 124.7(2) ?
C39 N5 C61 . . 124.0(2) ?
C43 C44 C45 . . 121.5(3) ?
C40 C45 C44 . . 116.3(3) ?
C40 C45 C49 . . 122.2(2) ?
C44 C45 C49 . . 121.6(2) ?
N1 C2 C3 . . 106.83(19) ?
N1 C2 S1 . . 128.09(17) ?
C3 C2 S1 . . 125.04(17) ?
N2 C3 C2 . . 106.85(19) ?
N2 C3 S2 . . 127.42(18) ?
C2 C3 S2 . . 125.62(17) ?
C73 C72 C71 . . 105.8(8) ?
C73 C72 C70 . . 114.6(8) ?
C71 C72 C70 . . 112.3(5) ?
C71 C72 C73' . . 120.3(7) ?
C70 C72 C73' . . 103.4(7) ?
C7 C6 C5 . . 121.1(3) ?
C10 C15 C14 . . 116.9(3) ?
C10 C15 C27 . . 122.5(3) ?
C14 C15 C27 . . 120.6(3) ?
C13 C14 C15 . . 120.8(3) ?
N6 C38 C39 . . 107.1(2) ?
N6 C38 S5 . . 127.71(19) ?
C39 C38 S5 . . 125.08(18) ?
C63 C62 C61 . . 116.2(3) ?
C63 C62 C67 . . 120.9(3) ?
C61 C62 C67 . . 122.9(3) ?
C64 C63 C62 . . 121.2(3) ?
C63 C64 C65 . . 121.2(3) ?
C64 C65 C66 . . 120.7(3) ?
C61 C66 C65 . . 116.7(3) ?
C61 C66 C55 . . 122.3(2) ?
C65 C66 C55 . . 121.0(3) ?
N5 C39 C38 . . 106.7(2) ?
N5 C39 S6 . . 127.52(19) ?
C38 C39 S6 . . 125.76(18) ?
C62 C67 C69 . . 112.3(3) ?
C62 C67 C68 . . 110.1(4) ?
C69 C67 C68 . . 111.5(3) ?
N5 C37 N6 . . 105.3(2) ?
N5 C37 Se3 . . 127.2(2) ?
N6 C37 Se3 . . 127.6(2) ?
C56 C55 C66 . . 112.1(3) ?
C56 C55 C57 . . 110.7(3) ?
C66 C55 C57 . . 111.0(3) ?
C73 C78 C77 . . 124.(2) ?
C73 C78 N6 . . 122.2(17) ?
C77 C78 N6 . . 113.2(14) ?
C78 C73 C74 . . 116.8(17) ?
C78 C73 C72 . . 120.9(17) ?
C74 C73 C72 . . 121.2(13) ?
C75 C74 C73 . . 121.7(11) ?
C74 C75 C76 . . 121.1(13) ?
C75 C76 C77 . . 116.6(15) ?
C78 C77 C76 . . 119.1(13) ?
C78 C77 C79 . . 122.5(19) ?
C76 C77 C79 . . 118.3(17) ?
C77' C78' N6 . . 124.9(12) ?
C77' C78' C73' . . 122.8(18) ?
N6 C78' C73' . . 112.2(17) ?
C74' C73' C78' . . 114.5(18) ?
C74' C73' C72 . . 119.1(14) ?
C78' C73' C72 . . 125.5(16) ?
C75' C74' C73' . . 118.3(15) ?
C76' C75' C74' . . 126.7(16) ?
C75' C76' C77' . . 118.3(16) ?
C79 C77' C78' . . 123.5(15) ?
C79 C77' C76' . . 117.1(14) ?
C78' C77' C76' . . 119.3(14) ?
C77' C79 C80 . . 113.2(9) ?
C81 C79 C80 . . 105.1(10) ?
C77' C79 C81' . . 103.9(10) ?
C80 C79 C81' . . 112.6(7) ?
C81 C79 C77 . . 134.0(16) ?
C80 C79 C77 . . 109.9(9) ?
N4 C30 C29 . . 107.0(2) ?
N4 C30 S4 . . 128.63(18) ?
C29 C30 S4 . . 124.28(17) ?
N3 C28 N4 . . 105.5(2) ?
N3 C28 Se2 . . 127.56(18) ?
N4 C28 Se2 . . 126.91(18) ?
N3 C29 C30 . . 106.5(2) ?
N3 C29 S3 . . 126.91(18) ?
C30 C29 S3 . . 126.46(18) ?
C36 C31 C32 . . 125.0(3) ?
C36 C31 N3 . . 117.0(3) ?
C32 C31 N3 . . 117.8(3) ?
C45 C40 C41 . . 123.9(2) ?
C45 C40 N4 . . 118.9(2) ?
C41 C40 N4 . . 117.2(2) ?
C44 C43 C42 . . 120.8(3) ?
C43 C42 C41 . . 120.6(3) ?
C40 C41 C42 . . 117.0(3) ?
C40 C41 C46 . . 122.2(2) ?
C42 C41 C46 . . 120.8(3) ?
N2 C1 N1 . . 105.70(19) ?
N2 C1 Se1 . . 126.81(18) ?
N1 C1 Se1 . . 127.49(18) ?
C11 C10 C15 . . 123.5(3) ?
C11 C10 N2 . . 118.5(2) ?
C15 C10 N2 . . 118.0(3) ?
C14 C13 C12 . . 121.1(3) ?
C13 C12 C11 . . 121.3(3) ?
C10 C11 C12 . . 116.5(3) ?
C10 C11 C23 . . 121.9(3) ?
C12 C11 C23 . . 121.6(3) ?
C33 C32 C31 . . 116.1(4) ?
C33 C32 C58 . . 121.6(4) ?
C31 C32 C58 . . 122.4(3) ?
C34 C33 C32 . . 121.2(4) ?
C33 C34 C35 . . 121.3(4) ?
C34 C35 C36 . . 121.2(4) ?
C31 C36 C35 . . 115.2(4) ?
C31 C36 C54 . . 122.7(3) ?
C35 C36 C54 . . 122.1(4) ?
C45 C49 C51' . . 114.5(10) ?
C45 C49 C50 . . 111.7(3) ?
C51' C49 C50 . . 114.4(10) ?
C45 C49 C51 . . 107.6(10) ?
C50 C49 C51 . . 106.4(11) ?
C41 C46 C48 . . 112.7(3) ?
C41 C46 C47 . . 109.4(3) ?
C48 C46 C47 . . 111.5(3) ?
C5 C4 C9 . . 124.1(2) ?
C5 C4 N1 . . 118.7(2) ?
C9 C4 N1 . . 117.2(2) ?
C4 C5 C6 . . 116.0(3) ?
C4 C5 C19 . . 122.1(2) ?
C6 C5 C19 . . 121.8(3) ?
C6 C7 C8 . . 121.0(3) ?
C7 C8 C9 . . 121.2(3) ?
C8 C9 C4 . . 116.6(3) ?
C8 C9 C16 . . 120.6(3) ?
C4 C9 C16 . . 122.8(2) ?
C26 C27 C15 . . 127.1(11) ?
C26 C27 C25 . . 102.8(9) ?
C15 C27 C25 . . 111.3(5) ?
C15 C27 C26' . . 103.9(6) ?
C25 C27 C26' . . 114.2(5) ?
C24 C23 C11 . . 111.1(3) ?
C24 C23 C22 . . 110.6(4) ?
C11 C23 C22 . . 111.8(4) ?
C32 C58 C59 . . 113.6(3) ?
C32 C58 C60 . . 110.6(3) ?
C59 C58 C60 . . 110.8(3) ?
C52 C54 C36 . . 112.8(3) ?
C52 C54 C53 . . 110.0(4) ?
C36 C54 C53 . . 114.5(4) ?
C5 C19 C21 . . 111.4(3) ?
C5 C19 C20 . . 112.1(3) ?
C21 C19 C20 . . 109.7(3) ?
C9 C16 C18 . . 111.3(3) ?
C9 C16 C17 . . 112.3(3) ?
C18 C16 C17 . . 111.2(3) ?
C66 C61 C62 . . 123.9(3) ?
C66 C61 N5 . . 117.7(2) ?
C62 C61 N5 . . 118.4(2) ?




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

data_christel_li2sr100k_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2495748'
loop_
_audit_author_name
_audit_author_address
'Saurav Ghosh'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C125 H141 Cr N6 P2 S6 Se3'
_chemical_formula_moiety         ?
_chemical_formula_weight         2270.61
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4937(14)
_cell_length_b                   19.5413(17)
_cell_length_c                   21.8622(18)
_cell_angle_alpha                80.071(3)
_cell_angle_beta                 84.739(3)
_cell_angle_gamma                76.758(3)
_cell_volume                     6337.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.2198
_cell_measurement_theta_max      24.9011
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.231
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8292
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      106(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           1.401
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=  72.000 deg chi= -44.500 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=   0.000 deg chi= -44.500 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 359.214 deg chi= -24.000 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  47.0; end= 371.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   1.597 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega=   3.942 deg chi= -44.500 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 8322.0
_diffrn_reflns_number            244988
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         28.149
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_bruker_av_norm_I  1257.883
_diffrn_reflns_bruker_number_gt  145189
_reflns_number_total             30794
_reflns_number_gt                22768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         30772
_refine_ls_number_parameters     1313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1887
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_restrained_S_all      1.231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.796
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cr Cr 0.3209 0.6236 '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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_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
Se1 Se 0.21028(2) 0.23272(2) 1.08941(2) 0.03083(10) Uani 1 1 d . . . . .
Se2 Se 0.25601(2) 0.13765(2) 0.53639(2) 0.02961(10) Uani 1 1 d . . . . .
Se3 Se 0.80702(2) 0.36560(2) 0.72366(2) 0.02985(10) Uani 1 1 d . . . . .
Cr1 Cr 0.42652(3) 0.22359(2) 0.79330(2) 0.01698(11) Uani 1 1 d . . . . .
S1 S 0.37156(5) 0.31381(4) 0.85614(4) 0.02031(17) Uani 1 1 d . . . . .
S2 S 0.46877(5) 0.13114(4) 0.73246(4) 0.02062(17) Uani 1 1 d . . . . .
S3 S 0.39405(5) 0.13717(4) 0.87763(4) 0.02002(17) Uani 1 1 d . . . . .
S4 S 0.57311(5) 0.18936(4) 0.82665(4) 0.02001(17) Uani 1 1 d . . . . .
S5 S 0.46296(5) 0.31620(4) 0.71666(4) 0.01911(16) Uani 1 1 d . . . . .
S6 S 0.28693(5) 0.26006(4) 0.74553(4) 0.01973(16) Uani 1 1 d . . . . .
P1 P 0.08620(5) 0.62881(4) 0.76726(4) 0.02063(17) Uani 1 1 d . . . . .
P2 P -0.02399(6) 0.72937(4) 0.66612(4) 0.02375(19) Uani 1 1 d . . . . .
N1 N 0.31349(17) 0.17143(13) 0.98976(12) 0.0192(5) Uani 1 1 d . . . . .
N2 N 0.29096(17) 0.28734(13) 0.97355(13) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.37409(17) 0.12323(13) 0.63360(13) 0.0218(6) Uani 1 1 d . . . . .
N5 N 0.25865(17) 0.21055(13) 0.63871(13) 0.0215(6) Uani 1 1 d . . . . .
N6 N 0.70222(17) 0.26414(13) 0.77645(13) 0.0207(6) Uani 1 1 d . . . . .
N7 N 0.62909(17) 0.35194(13) 0.71303(13) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.3071(2) 0.09985(16) 1.01664(15) 0.0219(7) Uani 1 1 d . . . . .
C2 C 0.3649(2) 0.06330(17) 1.06309(16) 0.0255(7) Uani 1 1 d . . . . .
C3 C 0.3552(2) -0.00521(18) 1.08922(18) 0.0311(8) Uani 1 1 d . . . . .
H3 H 0.392360 -0.031712 1.121250 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2921(2) -0.03496(19) 1.06900(19) 0.0360(9) Uani 1 1 d . . . . .
H4 H 0.286703 -0.081710 1.087123 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2362(2) 0.00305(18) 1.02226(18) 0.0311(8) Uani 1 1 d . . . . .
H5 H 0.193366 -0.018075 1.008658 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2429(2) 0.07135(17) 0.99569(16) 0.0244(7) Uani 1 1 d . . . . .
C7 C 0.2748(2) 0.23047(16) 1.01548(15) 0.0218(7) Uani 1 1 d . . . . .
C8 C 0.3381(2) 0.26413(15) 0.92124(15) 0.0191(6) Uani 1 1 d . . . . .
C9 C 0.3510(2) 0.19031(15) 0.93113(15) 0.0190(6) Uani 1 1 d . . . . .
C10 C 0.4586(3) 0.0701(2) 1.1502(2) 0.0473(11) Uani 1 1 d . . . . .
H10A H 0.482889 0.018658 1.156217 0.071 Uiso 1 1 calc R U . . .
H10B H 0.404920 0.080624 1.177414 0.071 Uiso 1 1 calc R U . . .
H10C H 0.502842 0.094434 1.160574 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1806(2) 0.11278(18) 0.94467(18) 0.0300(8) Uani 1 1 d . . . . .
H11 H 0.202500 0.156701 0.926635 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0865(3) 0.1366(2) 0.9727(2) 0.0439(10) Uani 1 1 d . . . . .
H12A H 0.048687 0.166213 0.940233 0.066 Uiso 1 1 calc R U . . .
H12B H 0.088146 0.164153 1.005821 0.066 Uiso 1 1 calc R U . . .
H12C H 0.062401 0.094665 0.989885 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2531(2) 0.36112(16) 0.97806(15) 0.0235(7) Uani 1 1 d . . . . .
C14 C 0.1665(2) 0.38809(18) 0.96072(16) 0.0292(8) Uani 1 1 d . . . . .
C15 C 0.1327(3) 0.46070(19) 0.9615(2) 0.0393(10) Uani 1 1 d . . . . .
H15 H 0.073481 0.481429 0.950394 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1846(3) 0.50275(18) 0.9783(2) 0.0406(10) Uani 1 1 d . . . . .
H16 H 0.160582 0.552062 0.978217 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2702(3) 0.47430(18) 0.9950(2) 0.0381(9) Uani 1 1 d . . . . .
H17 H 0.304540 0.504198 1.006323 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3077(2) 0.40185(17) 0.99555(17) 0.0293(8) Uani 1 1 d . . . . .
C19 C 0.3835(2) 0.15410(16) 0.68406(15) 0.0206(6) Uani 1 1 d . . . . .
C20 C 0.2980(2) 0.15770(16) 0.60467(16) 0.0226(7) Uani 1 1 d . . . . .
C21 C 0.3100(2) 0.20936(16) 0.68790(15) 0.0199(6) Uani 1 1 d . . . . .
C22 C 0.5198(3) 0.0820(2) 1.0403(2) 0.0394(9) Uani 1 1 d . . . . .
H22A H 0.505000 0.099517 0.996967 0.059 Uiso 1 1 calc R U . . .
H22B H 0.545441 0.030785 1.045340 0.059 Uiso 1 1 calc R U . . .
H22C H 0.562974 0.106842 1.051470 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1806(3) 0.0713(2) 0.8919(2) 0.0427(10) Uani 1 1 d . . . . .
H23A H 0.144234 0.101650 0.858982 0.064 Uiso 1 1 calc R U . . .
H23B H 0.156061 0.029261 0.907552 0.064 Uiso 1 1 calc R U . . .
H23C H 0.241607 0.056362 0.875057 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1100(2) 0.34194(19) 0.94256(18) 0.0319(8) Uani 1 1 d . . . . .
H24 H 0.137552 0.291346 0.958855 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0160(3) 0.3581(3) 0.9720(2) 0.0490(11) Uani 1 1 d . . . . .
H25A H -0.016240 0.404486 0.951881 0.074 Uiso 1 1 calc R U . . .
H25B H 0.018520 0.358947 1.016447 0.074 Uiso 1 1 calc R U . . .
H25C H -0.014792 0.321128 0.966504 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4012(3) 0.3694(2) 1.01515(19) 0.0361(9) Uani 1 1 d . . . . .
H26 H 0.425833 0.329721 0.990743 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4016(4) 0.3369(3) 1.0838(3) 0.0640(14) Uani 1 1 d . . . . .
H27A H 0.365028 0.301172 1.091542 0.096 Uiso 1 1 calc R U . . .
H27B H 0.377500 0.374361 1.109147 0.096 Uiso 1 1 calc R U . . .
H27C H 0.462658 0.314253 1.094742 0.096 Uiso 1 1 calc R U . . .
C28 C 0.6155(2) 0.25375(15) 0.77749(15) 0.0192(6) Uani 1 1 d . . . . .
C29 C 0.7098(2) 0.32568(16) 0.73766(16) 0.0204(6) Uani 1 1 d . . . . .
C30 C 0.5706(2) 0.30778(15) 0.73656(15) 0.0183(6) Uani 1 1 d . . . . .
C31 C 0.4367(2) 0.06387(16) 0.61346(15) 0.0211(6) Uani 1 1 d . . . . .
C32 C 0.4157(2) -0.00308(16) 0.62798(16) 0.0243(7) Uani 1 1 d . . . . .
C33 C 0.4762(2) -0.05967(18) 0.60781(18) 0.0314(8) Uani 1 1 d . . . . .
H33 H 0.465292 -0.106304 0.618252 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5521(2) -0.04932(19) 0.57270(19) 0.0334(8) Uani 1 1 d . . . . .
H34 H 0.591594 -0.088391 0.557557 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5713(2) 0.01810(19) 0.55936(18) 0.0292(8) Uani 1 1 d . . . . .
H35 H 0.624247 0.024349 0.535698 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5146(2) 0.07583(17) 0.57994(16) 0.0246(7) Uani 1 1 d . . . . .
C37 C 0.1774(2) 0.26129(17) 0.62172(16) 0.0230(7) Uani 1 1 d . . . . .
C38 C 0.1823(2) 0.31394(17) 0.57103(17) 0.0263(7) Uani 1 1 d . . . . .
C39 C 0.1025(2) 0.35902(18) 0.55192(18) 0.0317(8) Uani 1 1 d . . . . .
H39 H 0.102610 0.395405 0.516968 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8987(2) 0.11805(18) 0.87839(19) 0.0321(9) Uani 1 1 d . . . . .
H40 H 0.943728 0.084840 0.901291 0.039 Uiso 1 1 calc R U . . .
C41 C 0.0208(2) 0.29916(18) 0.63531(18) 0.0308(8) Uani 1 1 d . . . . .
H41 H -0.034405 0.295061 0.656816 0.037 Uiso 1 1 calc R U . . .
C42 C 0.0992(2) 0.25277(17) 0.65603(17) 0.0239(7) Uani 1 1 d . . . . .
C43 C 0.8583(2) 0.18141(19) 0.90003(17) 0.0301(8) Uani 1 1 d . . . . .
H43 H 0.875000 0.190853 0.937951 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4630(3) 0.4198(2) 1.0026(2) 0.0524(12) Uani 1 1 d . . . . .
H44A H 0.465432 0.438801 0.958146 0.079 Uiso 1 1 calc R U . . .
H44B H 0.522520 0.394396 1.015054 0.079 Uiso 1 1 calc R U . . .
H44C H 0.441348 0.458980 1.026495 0.079 Uiso 1 1 calc R U . . .
C45 C 0.7715(2) 0.21488(16) 0.81113(16) 0.0212(7) Uani 1 1 d . . . . .
C46 C 0.8082(2) 0.15059(17) 0.78885(17) 0.0248(7) Uani 1 1 d . . . . .
C47 C 0.8739(2) 0.10315(17) 0.82379(19) 0.0301(8) Uani 1 1 d . . . . .
H47 H 0.902101 0.059643 0.809807 0.036 Uiso 1 1 calc R U . . .
C49 C 0.0230(2) 0.35088(19) 0.5838(2) 0.0352(9) Uani 1 1 d . . . . .
H49 H -0.030931 0.381450 0.569908 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7933(2) 0.23095(17) 0.86611(17) 0.0259(7) Uani 1 1 d . . . . .
C51 C 0.6024(2) 0.42179(16) 0.67731(16) 0.0230(7) Uani 1 1 d . . . . .
C52 C 0.5652(2) 0.47789(17) 0.70935(17) 0.0251(7) Uani 1 1 d . . . . .
C53 C 0.5383(2) 0.54536(18) 0.67405(19) 0.0314(8) Uani 1 1 d . . . . .
H53 H 0.512934 0.585097 0.694403 0.038 Uiso 1 1 calc R U . . .
C54 C 0.5482(3) 0.55450(18) 0.61033(19) 0.0334(8) Uani 1 1 d . . . . .
H54 H 0.529166 0.600506 0.587063 0.040 Uiso 1 1 calc R U . . .
C55 C 0.5853(3) 0.49801(18) 0.57967(18) 0.0336(8) Uani 1 1 d . . . . .
H55 H 0.591477 0.505501 0.535533 0.040 Uiso 1 1 calc R U . . .
C56 C 0.6141(2) 0.42977(17) 0.61264(17) 0.0283(8) Uani 1 1 d . . . . .
C57 C 0.3320(2) -0.01429(19) 0.66706(18) 0.0320(8) Uani 1 1 d . . . . .
H57 H 0.289848 0.033139 0.664334 0.038 Uiso 1 1 calc R U . . .
C58 C 0.2860(3) -0.0637(2) 0.6421(2) 0.0450(10) Uani 1 1 d . . . . .
H58A H 0.276899 -0.047044 0.597727 0.067 Uiso 1 1 calc R U . . .
H58B H 0.228464 -0.063854 0.664711 0.067 Uiso 1 1 calc R U . . .
H58C H 0.323028 -0.112001 0.647604 0.067 Uiso 1 1 calc R U . . .
C59 C 0.5360(2) 0.14912(18) 0.56698(18) 0.0290(8) Uani 1 1 d . . . . .
H59 H 0.494969 0.179161 0.594797 0.035 Uiso 1 1 calc R U . . .
C60 C 0.5185(4) 0.1843(2) 0.5006(2) 0.0499(12) Uani 1 1 d . . . . .
H60A H 0.557450 0.155912 0.471914 0.075 Uiso 1 1 calc R U . . .
H60B H 0.530471 0.232191 0.494181 0.075 Uiso 1 1 calc R U . . .
H60C H 0.456391 0.187414 0.492675 0.075 Uiso 1 1 calc R U . . .
C61 C 0.2706(2) 0.32441(19) 0.53804(17) 0.0307(8) Uani 1 1 d . . . . .
H61 H 0.315165 0.278688 0.548060 0.037 Uiso 1 1 calc R U . . .
C62 C 0.2675(3) 0.3413(3) 0.4680(2) 0.0543(12) Uani 1 1 d . . . . .
H62A H 0.327825 0.339229 0.449345 0.081 Uiso 1 1 calc R U . . .
H62B H 0.231103 0.389191 0.456286 0.081 Uiso 1 1 calc R U . . .
H62C H 0.241451 0.306511 0.452963 0.081 Uiso 1 1 calc R U . . .
C63 C 0.0985(2) 0.19478(18) 0.71187(18) 0.0303(8) Uani 1 1 d . . . . .
H63 H 0.158353 0.183557 0.729566 0.036 Uiso 1 1 calc R U . . .
C64 C 0.0847(3) 0.1263(2) 0.6924(2) 0.0442(10) Uani 1 1 d . . . . .
H64A H 0.026123 0.135291 0.675362 0.066 Uiso 1 1 calc R U . . .
H64B H 0.088481 0.088728 0.728741 0.066 Uiso 1 1 calc R U . . .
H64C H 0.130775 0.111096 0.660706 0.066 Uiso 1 1 calc R U . . .
C65 C 0.7785(2) 0.13428(19) 0.73022(18) 0.0316(8) Uani 1 1 d . . . . .
H65 H 0.712749 0.152983 0.730338 0.038 Uiso 1 1 calc R U . . .
C66 C 0.7937(5) 0.0566(3) 0.7271(3) 0.080(2) Uani 1 1 d . . . . .
H66A H 0.769531 0.050103 0.689180 0.119 Uiso 1 1 calc R U . . .
H66B H 0.764044 0.033092 0.763529 0.119 Uiso 1 1 calc R U . . .
H66C H 0.857600 0.035800 0.726617 0.119 Uiso 1 1 calc R U . . .
C67 C 0.7446(3) 0.2978(2) 0.89051(19) 0.0361(9) Uani 1 1 d . . . . .
H67 H 0.714525 0.331178 0.854912 0.043 Uiso 1 1 calc R U . . .
C68 C 0.6712(3) 0.2800(3) 0.9396(3) 0.0560(13) Uani 1 1 d . . . . .
H68A H 0.637564 0.323751 0.953951 0.084 Uiso 1 1 calc R U . . .
H68B H 0.698571 0.246699 0.974995 0.084 Uiso 1 1 calc R U . . .
H68C H 0.631134 0.258142 0.921042 0.084 Uiso 1 1 calc R U . . .
C69 C 0.5546(2) 0.46923(18) 0.77975(18) 0.0309(8) Uani 1 1 d . . . . .
H69 H 0.570274 0.417141 0.796091 0.037 Uiso 1 1 calc R U . . .
C70 C 0.6184(3) 0.5044(3) 0.8057(2) 0.0542(12) Uani 1 1 d . . . . .
H70A H 0.679369 0.484316 0.791580 0.081 Uiso 1 1 calc R U . . .
H70B H 0.612777 0.495714 0.851197 0.081 Uiso 1 1 calc R U . . .
H70C H 0.603996 0.555740 0.790851 0.081 Uiso 1 1 calc R U . . .
C71 C 0.6574(3) 0.36821(19) 0.57853(17) 0.0329(8) Uani 1 1 d . . . . .
H71 H 0.670592 0.324022 0.609964 0.039 Uiso 1 1 calc R U . . .
C72 C 0.5944(3) 0.3573(2) 0.5329(2) 0.0410(9) Uani 1 1 d . . . . .
H72A H 0.577161 0.401210 0.503341 0.061 Uiso 1 1 calc R U . . .
H72B H 0.541232 0.345012 0.555830 0.061 Uiso 1 1 calc R U . . .
H72C H 0.624384 0.318571 0.510153 0.061 Uiso 1 1 calc R U . . .
C73 C 0.3524(3) -0.0386(3) 0.7353(2) 0.0510(12) Uani 1 1 d . . . . .
H73A H 0.392928 -0.085526 0.740039 0.076 Uiso 1 1 calc R U . . .
H73B H 0.297129 -0.041631 0.760239 0.076 Uiso 1 1 calc R U . . .
H73C H 0.380284 -0.004358 0.749535 0.076 Uiso 1 1 calc R U . . .
C74 C 0.6305(3) 0.1465(3) 0.5830(3) 0.0588(14) Uani 1 1 d . . . . .
H74A H 0.672710 0.122221 0.553309 0.088 Uiso 1 1 calc R U . . .
H74B H 0.640714 0.120597 0.625154 0.088 Uiso 1 1 calc R U . . .
H74C H 0.638900 0.195124 0.580807 0.088 Uiso 1 1 calc R U . . .
C75 C 0.3024(3) 0.3813(2) 0.5639(2) 0.0455(10) Uani 1 1 d . . . . .
H75A H 0.360942 0.385700 0.544528 0.068 Uiso 1 1 calc R U . . .
H75B H 0.306712 0.367936 0.609004 0.068 Uiso 1 1 calc R U . . .
H75C H 0.260164 0.427022 0.554797 0.068 Uiso 1 1 calc R U . . .
C76 C 0.0300(3) 0.2194(2) 0.7628(2) 0.0409(9) Uani 1 1 d . . . . .
H76A H -0.029655 0.230640 0.747012 0.061 Uiso 1 1 calc R U . . .
H76B H 0.042068 0.261856 0.775436 0.061 Uiso 1 1 calc R U . . .
H76C H 0.033458 0.181332 0.798787 0.061 Uiso 1 1 calc R U . . .
C77 C 0.8184(3) 0.1757(3) 0.6719(2) 0.0567(13) Uani 1 1 d . . . . .
H77A H 0.879473 0.150694 0.662842 0.085 Uiso 1 1 calc R U . . .
H77B H 0.818455 0.223693 0.679570 0.085 Uiso 1 1 calc R U . . .
H77C H 0.782654 0.179115 0.636342 0.085 Uiso 1 1 calc R U . . .
C78 C 0.8062(3) 0.3355(2) 0.9156(2) 0.0435(10) Uani 1 1 d . . . . .
H78A H 0.851261 0.346189 0.883126 0.065 Uiso 1 1 calc R U . . .
H78B H 0.835389 0.304605 0.951510 0.065 Uiso 1 1 calc R U . . .
H78C H 0.771738 0.379863 0.928418 0.065 Uiso 1 1 calc R U . . .
C79 C 0.4603(3) 0.4973(2) 0.8024(2) 0.0438(10) Uani 1 1 d . . . . .
H79A H 0.441885 0.547850 0.785137 0.066 Uiso 1 1 calc R U . . .
H79B H 0.456696 0.491734 0.847892 0.066 Uiso 1 1 calc R U . . .
H79C H 0.421073 0.470676 0.788800 0.066 Uiso 1 1 calc R U . . .
C80 C 0.7450(3) 0.3801(2) 0.5449(2) 0.0465(10) Uani 1 1 d . . . . .
H80A H 0.774165 0.337998 0.526190 0.070 Uiso 1 1 calc R U . . .
H80B H 0.783708 0.388051 0.574793 0.070 Uiso 1 1 calc R U . . .
H80C H 0.733163 0.421735 0.512335 0.070 Uiso 1 1 calc R U . . .
C81 C 0.1455(2) 0.64621(17) 0.82906(16) 0.0246(7) Uani 1 1 d . . . . .
C82 C 0.1058(3) 0.69809(18) 0.86507(17) 0.0305(8) Uani 1 1 d . . . . .
H82 H 0.046479 0.723615 0.858632 0.037 Uiso 1 1 calc R U . . .
C83 C 0.1529(3) 0.71254(19) 0.91046(18) 0.0361(9) Uani 1 1 d . . . . .
H83 H 0.124944 0.747076 0.935863 0.043 Uiso 1 1 calc R U . . .
C84 C 0.2398(3) 0.6774(2) 0.91918(18) 0.0365(9) Uani 1 1 d . . . . .
H84 H 0.272156 0.688423 0.949683 0.044 Uiso 1 1 calc R U . . .
C85 C 0.2791(3) 0.6265(2) 0.88349(19) 0.0363(9) Uani 1 1 d . . . . .
H85 H 0.338825 0.601893 0.889792 0.044 Uiso 1 1 calc R U . . .
C86 C 0.2334(2) 0.61014(19) 0.83833(18) 0.0309(8) Uani 1 1 d . . . . .
H86 H 0.261502 0.574696 0.813866 0.037 Uiso 1 1 calc R U . . .
C87 C 0.0035(2) 0.57860(16) 0.79971(16) 0.0231(7) Uani 1 1 d . . . . .
C88 C -0.0075(2) 0.51824(17) 0.77812(17) 0.0266(7) Uani 1 1 d . . . . .
H88 H 0.032893 0.498845 0.746943 0.032 Uiso 1 1 calc R U . . .
C89 C -0.0776(2) 0.48633(18) 0.80215(19) 0.0324(8) Uani 1 1 d . . . . .
H89 H -0.084565 0.444977 0.787526 0.039 Uiso 1 1 calc R U . . .
C90 C -0.1364(2) 0.51421(19) 0.84671(19) 0.0356(9) Uani 1 1 d . . . . .
H90 H -0.183913 0.492063 0.863148 0.043 Uiso 1 1 calc R U . . .
C91 C -0.1267(3) 0.5748(2) 0.8679(2) 0.0373(9) Uani 1 1 d . . . . .
H91 H -0.167961 0.594468 0.898572 0.045 Uiso 1 1 calc R U . . .
C92 C -0.0572(2) 0.60645(18) 0.84458(18) 0.0316(8) Uani 1 1 d . . . . .
H92 H -0.050734 0.647840 0.859402 0.038 Uiso 1 1 calc R U . . .
C93 C 0.0398(2) 0.71088(16) 0.72873(16) 0.0230(7) Uani 1 1 d . . . . .
H93 H 0.050804 0.750609 0.743929 0.028 Uiso 1 1 calc R U . . .
C94 C -0.1217(2) 0.79723(17) 0.67718(17) 0.0270(7) Uani 1 1 d . . . . .
C95 C -0.1545(3) 0.8077(2) 0.73675(19) 0.0409(10) Uani 1 1 d . . . . .
H95 H -0.124757 0.779302 0.771625 0.049 Uiso 1 1 calc R U . . .
C96 C -0.2305(3) 0.8594(2) 0.7458(2) 0.0518(12) Uani 1 1 d . . . . .
H96 H -0.252000 0.866835 0.786812 0.062 Uiso 1 1 calc R U . . .
C97 C -0.2746(3) 0.8998(2) 0.6955(2) 0.0417(10) Uani 1 1 d . . . . .
H97 H -0.327761 0.933985 0.701697 0.050 Uiso 1 1 calc R U . . .
C98 C -0.2414(3) 0.8905(2) 0.6359(2) 0.0427(10) Uani 1 1 d . . . . .
H98 H -0.271026 0.919367 0.601176 0.051 Uiso 1 1 calc R U . . .
C99 C -0.1659(3) 0.8398(2) 0.62651(19) 0.0371(9) Uani 1 1 d . . . . .
H99 H -0.143713 0.833739 0.585383 0.044 Uiso 1 1 calc R U . . .
C100 C 0.1699(2) 0.57414(17) 0.72329(16) 0.0228(7) Uani 1 1 d . . . . .
C101 C 0.2111(2) 0.60729(17) 0.67105(17) 0.0275(7) Uani 1 1 d . . . . .
H101 H 0.188792 0.656178 0.655921 0.033 Uiso 1 1 calc R U . . .
C102 C 0.2847(2) 0.56943(19) 0.64084(17) 0.0314(8) Uani 1 1 d . . . . .
H102 H 0.312340 0.592292 0.605002 0.038 Uiso 1 1 calc R U . . .
C103 C 0.3174(2) 0.49875(18) 0.66290(18) 0.0313(8) Uani 1 1 d . . . . .
H103 H 0.368581 0.473023 0.642858 0.038 Uiso 1 1 calc R U . . .
C104 C 0.2760(2) 0.46520(19) 0.7141(2) 0.0336(8) Uani 1 1 d . . . . .
H104 H 0.297607 0.415954 0.728243 0.040 Uiso 1 1 calc R U . . .
C105 C 0.2035(2) 0.50243(17) 0.74500(17) 0.0279(7) Uani 1 1 d . . . . .
H105 H 0.176610 0.479243 0.781010 0.034 Uiso 1 1 calc R U . . .
C106 C -0.0586(2) 0.65165(17) 0.65224(17) 0.0282(8) Uani 1 1 d . . . . .
C107 C -0.1401(3) 0.63784(19) 0.67742(18) 0.0328(8) Uani 1 1 d . . . . .
H107 H -0.179324 0.671152 0.699607 0.039 Uiso 1 1 calc R U . . .
C108 C -0.1640(3) 0.5754(2) 0.67011(19) 0.0387(9) Uani 1 1 d . . . . .
H108 H -0.219315 0.565680 0.687375 0.046 Uiso 1 1 calc R U . . .
C109 C -0.1061(3) 0.5273(2) 0.6372(2) 0.0422(10) Uani 1 1 d . . . . .
H109 H -0.122254 0.484712 0.632101 0.051 Uiso 1 1 calc R U . . .
C110 C -0.0256(3) 0.54044(19) 0.61199(19) 0.0383(9) Uani 1 1 d . . . . .
H110 H 0.013269 0.507175 0.589519 0.046 Uiso 1 1 calc R U . . .
C111 C -0.0016(3) 0.60234(18) 0.61957(18) 0.0321(8) Uani 1 1 d . . . . .
H111 H 0.054084 0.611357 0.602414 0.039 Uiso 1 1 calc R U . . .
C112 C 0.0330(2) 0.76423(16) 0.59571(16) 0.0271(7) Uani 1 1 d . . . . .
C113 C 0.0078(3) 0.76200(19) 0.53722(18) 0.0361(9) Uani 1 1 d . . . . .
H113 H -0.038148 0.738762 0.532417 0.043 Uiso 1 1 calc R U . . .
C114 C 0.0514(3) 0.7947(2) 0.4848(2) 0.0481(11) Uani 1 1 d . . . . .
H114 H 0.034046 0.794170 0.444405 0.058 Uiso 1 1 calc R U . . .
C115 C 0.1184(3) 0.8273(2) 0.4914(2) 0.0484(11) Uani 1 1 d . . . . .
H115 H 0.147635 0.848914 0.455613 0.058 Uiso 1 1 calc R U . . .
C116 C 0.1437(3) 0.8288(2) 0.5501(2) 0.0429(10) Uani 1 1 d . . . . .
H116 H 0.189401 0.852412 0.554602 0.051 Uiso 1 1 calc R U . . .
C117 C 0.1031(2) 0.79641(18) 0.60184(18) 0.0321(8) Uani 1 1 d . . . . .
H117 H 0.122522 0.795794 0.641927 0.038 Uiso 1 1 calc R U . . .
C118 C 0.1526(3) 0.8849(2) 0.8591(2) 0.0468(11) Uani 1 1 d . . . . .
C119 C 0.1527(4) 0.8783(2) 0.7974(2) 0.0554(13) Uani 1 1 d . . . . .
H119 H 0.207888 0.866453 0.774728 0.067 Uiso 1 1 calc R U . . .
C120 C 0.0740(4) 0.8886(2) 0.7671(2) 0.0526(12) Uani 1 1 d . . . . .
H120 H 0.076027 0.885084 0.724154 0.063 Uiso 1 1 calc R U . . .
C121 C -0.0057(4) 0.9037(2) 0.7995(3) 0.0659(16) Uani 1 1 d . . . . .
H121 H -0.059453 0.909419 0.779579 0.079 Uiso 1 1 calc R U . . .
C122 C -0.0080(4) 0.9107(2) 0.8625(3) 0.0591(13) Uani 1 1 d . . . . .
H122 H -0.063227 0.921462 0.885461 0.071 Uiso 1 1 calc R U . . .
C123 C 0.0708(3) 0.9019(2) 0.8908(2) 0.0537(12) Uani 1 1 d . . . . .
H123 H 0.068899 0.907683 0.933192 0.064 Uiso 1 1 calc R U . . .
C124 C 0.2371(3) 0.8732(3) 0.8912(3) 0.0613(14) Uani 1 1 d . . . . .
H12D H 0.268627 0.823363 0.892885 0.092 Uiso 1 1 calc R U . . .
H12E H 0.223550 0.884159 0.933578 0.092 Uiso 1 1 calc R U . . .
H12F H 0.274497 0.904261 0.868213 0.092 Uiso 1 1 calc R U . . .
C131 C 0.1085(3) 0.3485(2) 0.8724(2) 0.0450(10) Uani 1 1 d . . . . .
H13A H 0.079100 0.397028 0.855199 0.068 Uiso 1 1 calc R U . . .
H13B H 0.075947 0.314733 0.862312 0.068 Uiso 1 1 calc R U . . .
H13C H 0.169504 0.337804 0.854503 0.068 Uiso 1 1 calc R U . . .
C132 C 0.4357(2) 0.09599(17) 1.08277(17) 0.0287(8) Uani 1 1 d . . . . .
H132 H 0.412360 0.148658 1.077876 0.034 Uiso 1 1 calc R U . . .


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
Se1 C7 1.823(3) . ?
Se2 C20 1.817(3) . ?
Se3 C29 1.828(3) . ?
Cr1 S4 2.3615(9) . ?
Cr1 S2 2.3640(9) . ?
Cr1 S3 2.3769(9) . ?
Cr1 S5 2.3770(9) . ?
Cr1 S1 2.3779(9) . ?
Cr1 S6 2.3932(9) . ?
S1 C8 1.690(3) . ?
S2 C19 1.699(3) . ?
S3 C9 1.688(3) . ?
S4 C28 1.718(3) . ?
S5 C30 1.727(3) . ?
S6 C21 1.698(3) . ?
P1 C93 1.707(3) . ?
P1 C100 1.800(3) . ?
P1 C87 1.811(3) . ?
P1 C81 1.820(3) . ?
P2 C93 1.701(3) . ?
P2 C94 1.798(3) . ?
P2 C106 1.802(3) . ?
P2 C112 1.810(3) . ?
N1 C7 1.361(4) . ?
N1 C9 1.384(4) . ?
N1 C1 1.442(4) . ?
N2 C7 1.368(4) . ?
N2 C8 1.386(4) . ?
N2 C13 1.443(4) . ?
N4 C20 1.368(4) . ?
N4 C19 1.379(4) . ?
N4 C31 1.436(4) . ?
N5 C20 1.373(4) . ?
N5 C21 1.389(4) . ?
N5 C37 1.447(4) . ?
N6 C29 1.369(4) . ?
N6 C28 1.402(4) . ?
N6 C45 1.442(4) . ?
N7 C29 1.361(4) . ?
N7 C30 1.396(4) . ?
N7 C51 1.441(4) . ?
C1 C6 1.391(5) . ?
C1 C2 1.402(5) . ?
C2 C3 1.398(5) . ?
C2 C132 1.516(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.384(4) . ?
C6 C11 1.537(5) . ?
C8 C9 1.391(4) . ?
C10 C132 1.521(5) . ?
C11 C23 1.520(6) . ?
C11 C12 1.529(5) . ?
C13 C14 1.387(5) . ?
C13 C18 1.402(5) . ?
C14 C15 1.398(5) . ?
C14 C24 1.513(5) . ?
C15 C16 1.384(6) . ?
C16 C17 1.372(6) . ?
C17 C18 1.400(5) . ?
C18 C26 1.511(5) . ?
C19 C21 1.386(4) . ?
C22 C132 1.529(5) . ?
C24 C131 1.518(6) . ?
C24 C25 1.523(5) . ?
C26 C44 1.501(6) . ?
C26 C27 1.525(6) . ?
C28 C30 1.360(4) . ?
C31 C32 1.397(4) . ?
C31 C36 1.399(5) . ?
C32 C33 1.383(5) . ?
C32 C57 1.524(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.392(5) . ?
C35 C36 1.377(5) . ?
C36 C59 1.517(5) . ?
C37 C38 1.385(5) . ?
C37 C42 1.394(5) . ?
C38 C39 1.397(5) . ?
C38 C61 1.527(5) . ?
C39 C49 1.386(6) . ?
C40 C47 1.383(6) . ?
C40 C43 1.394(5) . ?
C41 C49 1.381(6) . ?
C41 C42 1.399(5) . ?
C42 C63 1.517(5) . ?
C43 C50 1.394(5) . ?
C45 C50 1.382(5) . ?
C45 C46 1.404(5) . ?
C46 C47 1.394(5) . ?
C46 C65 1.508(5) . ?
C50 C67 1.508(5) . ?
C51 C52 1.388(5) . ?
C51 C56 1.395(5) . ?
C52 C53 1.402(5) . ?
C52 C69 1.517(5) . ?
C53 C54 1.372(6) . ?
C54 C55 1.376(6) . ?
C55 C56 1.397(5) . ?
C56 C71 1.517(5) . ?
C57 C58 1.519(5) . ?
C57 C73 1.525(6) . ?
C59 C60 1.515(5) . ?
C59 C74 1.524(5) . ?
C61 C62 1.513(6) . ?
C61 C75 1.523(5) . ?
C63 C76 1.528(6) . ?
C63 C64 1.538(5) . ?
C65 C66 1.493(6) . ?
C65 C77 1.547(6) . ?
C67 C78 1.521(6) . ?
C67 C68 1.547(6) . ?
C69 C79 1.508(5) . ?
C69 C70 1.522(6) . ?
C71 C80 1.529(6) . ?
C71 C72 1.531(6) . ?
C81 C82 1.388(5) . ?
C81 C86 1.398(5) . ?
C82 C83 1.386(5) . ?
C83 C84 1.378(6) . ?
C84 C85 1.368(6) . ?
C85 C86 1.386(5) . ?
C87 C92 1.386(5) . ?
C87 C88 1.394(5) . ?
C88 C89 1.391(5) . ?
C89 C90 1.367(6) . ?
C90 C91 1.387(6) . ?
C91 C92 1.378(5) . ?
C94 C95 1.385(6) . ?
C94 C99 1.396(5) . ?
C95 C96 1.388(6) . ?
C96 C97 1.376(6) . ?
C97 C98 1.383(6) . ?
C98 C99 1.373(6) . ?
C100 C101 1.390(5) . ?
C100 C105 1.393(4) . ?
C101 C102 1.388(5) . ?
C102 C103 1.376(5) . ?
C103 C104 1.380(5) . ?
C104 C105 1.379(5) . ?
C106 C107 1.396(5) . ?
C106 C111 1.397(5) . ?
C107 C108 1.393(5) . ?
C108 C109 1.390(6) . ?
C109 C110 1.378(6) . ?
C110 C111 1.384(5) . ?
C112 C113 1.381(5) . ?
C112 C117 1.400(5) . ?
C113 C114 1.408(6) . ?
C114 C115 1.365(7) . ?
C115 C116 1.383(6) . ?
C116 C117 1.372(5) . ?
C118 C119 1.377(7) . ?
C118 C123 1.386(7) . ?
C118 C124 1.495(7) . ?
C119 C120 1.399(7) . ?
C120 C121 1.363(8) . ?
C121 C122 1.404(8) . ?
C122 C123 1.382(7) . ?

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
S4 Cr1 S2 86.11(3) . . ?
S4 Cr1 S3 85.35(3) . . ?
S2 Cr1 S3 87.87(3) . . ?
S4 Cr1 S5 91.89(3) . . ?
S2 Cr1 S5 97.12(3) . . ?
S3 Cr1 S5 174.14(4) . . ?
S4 Cr1 S1 97.90(3) . . ?
S2 Cr1 S1 174.92(3) . . ?
S3 Cr1 S1 89.36(3) . . ?
S5 Cr1 S1 85.90(3) . . ?
S4 Cr1 S6 172.25(4) . . ?
S2 Cr1 S6 89.49(3) . . ?
S3 Cr1 S6 100.88(3) . . ?
S5 Cr1 S6 82.32(3) . . ?
S1 Cr1 S6 86.86(3) . . ?
C8 S1 Cr1 99.91(11) . . ?
C19 S2 Cr1 99.60(11) . . ?
C9 S3 Cr1 100.05(11) . . ?
C28 S4 Cr1 97.40(11) . . ?
C30 S5 Cr1 97.49(10) . . ?
C21 S6 Cr1 98.85(11) . . ?
C93 P1 C100 115.67(16) . . ?
C93 P1 C87 112.19(15) . . ?
C100 P1 C87 108.70(15) . . ?
C93 P1 C81 105.07(15) . . ?
C100 P1 C81 104.50(16) . . ?
C87 P1 C81 110.33(15) . . ?
C93 P2 C94 110.85(17) . . ?
C93 P2 C106 111.62(15) . . ?
C94 P2 C106 108.26(17) . . ?
C93 P2 C112 112.37(16) . . ?
C94 P2 C112 105.38(15) . . ?
C106 P2 C112 108.08(17) . . ?
C7 N1 C9 110.5(2) . . ?
C7 N1 C1 124.6(3) . . ?
C9 N1 C1 124.5(3) . . ?
C7 N2 C8 110.1(2) . . ?
C7 N2 C13 125.3(3) . . ?
C8 N2 C13 123.9(3) . . ?
C20 N4 C19 110.8(3) . . ?
C20 N4 C31 124.7(3) . . ?
C19 N4 C31 124.6(3) . . ?
C20 N5 C21 110.4(3) . . ?
C20 N5 C37 122.7(3) . . ?
C21 N5 C37 126.7(3) . . ?
C29 N6 C28 110.0(2) . . ?
C29 N6 C45 126.8(2) . . ?
C28 N6 C45 123.2(2) . . ?
C29 N7 C30 110.5(2) . . ?
C29 N7 C51 124.6(2) . . ?
C30 N7 C51 123.9(3) . . ?
C6 C1 C2 123.7(3) . . ?
C6 C1 N1 118.1(3) . . ?
C2 C1 N1 118.3(3) . . ?
C3 C2 C1 116.7(3) . . ?
C3 C2 C132 121.8(3) . . ?
C1 C2 C132 121.5(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 120.7(3) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C11 119.7(3) . . ?
C1 C6 C11 122.4(3) . . ?
N1 C7 N2 106.2(3) . . ?
N1 C7 Se1 126.5(2) . . ?
N2 C7 Se1 127.3(2) . . ?
N2 C8 C9 106.6(3) . . ?
N2 C8 S1 128.1(2) . . ?
C9 C8 S1 125.3(3) . . ?
N1 C9 C8 106.5(3) . . ?
N1 C9 S3 127.9(2) . . ?
C8 C9 S3 125.2(2) . . ?
C23 C11 C12 111.1(3) . . ?
C23 C11 C6 112.8(3) . . ?
C12 C11 C6 110.4(3) . . ?
C14 C13 C18 124.3(3) . . ?
C14 C13 N2 117.3(3) . . ?
C18 C13 N2 118.3(3) . . ?
C13 C14 C15 116.6(3) . . ?
C13 C14 C24 122.4(3) . . ?
C15 C14 C24 120.9(3) . . ?
C16 C15 C14 120.8(4) . . ?
C17 C16 C15 121.0(3) . . ?
C16 C17 C18 121.0(4) . . ?
C17 C18 C13 116.3(3) . . ?
C17 C18 C26 121.6(3) . . ?
C13 C18 C26 122.1(3) . . ?
N4 C19 C21 107.0(3) . . ?
N4 C19 S2 127.6(2) . . ?
C21 C19 S2 125.5(2) . . ?
N4 C20 N5 105.4(3) . . ?
N4 C20 Se2 127.7(2) . . ?
N5 C20 Se2 126.9(2) . . ?
C19 C21 N5 106.4(3) . . ?
C19 C21 S6 125.0(2) . . ?
N5 C21 S6 128.4(2) . . ?
C14 C24 C131 111.6(3) . . ?
C14 C24 C25 111.7(3) . . ?
C131 C24 C25 110.8(3) . . ?
C44 C26 C18 114.4(3) . . ?
C44 C26 C27 109.1(4) . . ?
C18 C26 C27 111.2(4) . . ?
C30 C28 N6 106.8(3) . . ?
C30 C28 S4 127.3(2) . . ?
N6 C28 S4 125.7(2) . . ?
N7 C29 N6 105.6(2) . . ?
N7 C29 Se3 127.2(2) . . ?
N6 C29 Se3 127.2(2) . . ?
C28 C30 N7 107.0(3) . . ?
C28 C30 S5 125.2(2) . . ?
N7 C30 S5 127.8(2) . . ?
C32 C31 C36 123.4(3) . . ?
C32 C31 N4 117.8(3) . . ?
C36 C31 N4 118.8(3) . . ?
C33 C32 C31 117.2(3) . . ?
C33 C32 C57 121.1(3) . . ?
C31 C32 C57 121.6(3) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C35 120.4(3) . . ?
C36 C35 C34 121.0(3) . . ?
C35 C36 C31 117.1(3) . . ?
C35 C36 C59 121.4(3) . . ?
C31 C36 C59 121.6(3) . . ?
C38 C37 C42 124.4(3) . . ?
C38 C37 N5 117.5(3) . . ?
C42 C37 N5 118.1(3) . . ?
C37 C38 C39 117.0(3) . . ?
C37 C38 C61 122.3(3) . . ?
C39 C38 C61 120.7(3) . . ?
C49 C39 C38 120.2(3) . . ?
C47 C40 C43 120.5(3) . . ?
C49 C41 C42 120.4(3) . . ?
C37 C42 C41 116.6(3) . . ?
C37 C42 C63 121.8(3) . . ?
C41 C42 C63 121.6(3) . . ?
C40 C43 C50 120.1(3) . . ?
C50 C45 C46 123.9(3) . . ?
C50 C45 N6 118.7(3) . . ?
C46 C45 N6 117.2(3) . . ?
C47 C46 C45 116.2(3) . . ?
C47 C46 C65 122.1(3) . . ?
C45 C46 C65 121.7(3) . . ?
C40 C47 C46 121.4(3) . . ?
C41 C49 C39 121.3(3) . . ?
C45 C50 C43 117.8(3) . . ?
C45 C50 C67 121.1(3) . . ?
C43 C50 C67 121.1(3) . . ?
C52 C51 C56 123.2(3) . . ?
C52 C51 N7 117.9(3) . . ?
C56 C51 N7 118.9(3) . . ?
C51 C52 C53 117.4(3) . . ?
C51 C52 C69 123.0(3) . . ?
C53 C52 C69 119.6(3) . . ?
C54 C53 C52 120.5(3) . . ?
C53 C54 C55 121.0(3) . . ?
C54 C55 C56 120.8(4) . . ?
C51 C56 C55 117.1(3) . . ?
C51 C56 C71 122.5(3) . . ?
C55 C56 C71 120.5(3) . . ?
C58 C57 C32 112.3(3) . . ?
C58 C57 C73 112.6(3) . . ?
C32 C57 C73 110.6(3) . . ?
C60 C59 C36 111.4(3) . . ?
C60 C59 C74 111.7(4) . . ?
C36 C59 C74 111.6(3) . . ?
C62 C61 C75 111.1(3) . . ?
C62 C61 C38 113.5(3) . . ?
C75 C61 C38 109.8(3) . . ?
C42 C63 C76 111.9(3) . . ?
C42 C63 C64 111.0(3) . . ?
C76 C63 C64 111.5(3) . . ?
C66 C65 C46 114.1(3) . . ?
C66 C65 C77 112.3(4) . . ?
C46 C65 C77 110.9(3) . . ?
C50 C67 C78 112.9(3) . . ?
C50 C67 C68 109.4(3) . . ?
C78 C67 C68 112.0(3) . . ?
C79 C69 C52 112.2(3) . . ?
C79 C69 C70 110.7(3) . . ?
C52 C69 C70 110.9(3) . . ?
C56 C71 C80 110.8(3) . . ?
C56 C71 C72 110.8(3) . . ?
C80 C71 C72 110.8(3) . . ?
C82 C81 C86 119.3(3) . . ?
C82 C81 P1 120.5(3) . . ?
C86 C81 P1 120.1(3) . . ?
C83 C82 C81 119.8(4) . . ?
C84 C83 C82 120.8(4) . . ?
C85 C84 C83 119.4(4) . . ?
C84 C85 C86 121.2(4) . . ?
C85 C86 C81 119.5(4) . . ?
C92 C87 C88 118.8(3) . . ?
C92 C87 P1 117.1(2) . . ?
C88 C87 P1 123.8(3) . . ?
C89 C88 C87 120.1(3) . . ?
C90 C89 C88 120.3(3) . . ?
C89 C90 C91 120.0(3) . . ?
C92 C91 C90 120.0(4) . . ?
C91 C92 C87 120.8(3) . . ?
P2 C93 P1 127.2(2) . . ?
C95 C94 C99 118.9(3) . . ?
C95 C94 P2 120.0(3) . . ?
C99 C94 P2 121.1(3) . . ?
C94 C95 C96 120.5(4) . . ?
C97 C96 C95 120.0(4) . . ?
C96 C97 C98 119.9(4) . . ?
C99 C98 C97 120.5(4) . . ?
C98 C99 C94 120.3(4) . . ?
C101 C100 C105 119.1(3) . . ?
C101 C100 P1 118.2(2) . . ?
C105 C100 P1 122.0(3) . . ?
C102 C101 C100 120.4(3) . . ?
C103 C102 C101 119.9(3) . . ?
C102 C103 C104 120.0(3) . . ?
C105 C104 C103 120.7(3) . . ?
C104 C105 C100 119.9(3) . . ?
C107 C106 C111 119.3(3) . . ?
C107 C106 P2 120.3(3) . . ?
C111 C106 P2 120.2(3) . . ?
C108 C107 C106 120.2(4) . . ?
C109 C108 C107 119.2(4) . . ?
C110 C109 C108 121.2(4) . . ?
C109 C110 C111 119.6(4) . . ?
C110 C111 C106 120.5(4) . . ?
C113 C112 C117 119.8(3) . . ?
C113 C112 P2 122.4(3) . . ?
C117 C112 P2 117.8(3) . . ?
C112 C113 C114 118.9(4) . . ?
C115 C114 C113 120.9(4) . . ?
C114 C115 C116 119.9(4) . . ?
C117 C116 C115 120.4(4) . . ?
C116 C117 C112 120.2(4) . . ?
C119 C118 C123 117.4(5) . . ?
C119 C118 C124 121.6(5) . . ?
C123 C118 C124 121.0(5) . . ?
C118 C119 C120 122.0(5) . . ?
C121 C120 C119 119.6(5) . . ?
C120 C121 C122 119.7(5) . . ?
C123 C122 C121 119.3(5) . . ?
C122 C123 C118 121.9(5) . . ?
C2 C132 C10 113.4(3) . . ?
C2 C132 C22 110.6(3) . . ?
C10 C132 C22 109.7(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 -3 0.158
-5 0 2 0.163
-5 -2 -2 0.151
-5 -5 -4 0.119
-4 5 3 0.139
-4 -1 1 0.157
-4 -4 -1 0.141
-3 -5 0 0.136
-3 3 4 0.147
-3 -5 -3 0.108
-2 5 3 0.123
-2 0 3 0.154
-2 -1 5 0.152
-2 -2 3 0.152
-2 -3 -3 0.099
-2 -4 -5 0.09
-2 -5 2 0.131
-2 -5 1 0.124
-1 -3 -5 0.085
-1 -3 -2 0.096
-1 -2 5 0.147
-1 -5 -2 0.098
-1 -5 5 0.136
-1 -5 -4 0.091
-1 -5 1 0.115
-1 -1 -4 0.089
-1 2 5 0.13
-1 4 5 0.121
0 1 4 0.124
0 1 5 0.126
0 1 -5 0.089
0 -1 5 0.142
0 -3 -2 0.094
0 -4 1 0.115
0 5 4 0.111
0 4 -1 0.103
0 -1 -5 0.085
0 5 -3 0.089
1 1 5 0.123
1 3 2 0.099
1 2 -4 0.104
1 5 5 0.106
1 5 1 0.103
1 0 -4 0.092
1 -2 -5 0.091
1 -3 -1 0.128
1 -2 3 0.139
1 1 3 0.118
1 2 5 0.115
2 5 5 0.105
2 -5 2 0.129
2 3 4 0.107
3 3 5 0.117
4 0 -5 0.121
4 2 1 0.126
5 -3 3 0.153
5 4 3 0.122
5 2 -1 0.128
5 3 4 0.126

