#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:31:38 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133845
loop_
_publ_author_name
'Das, Sujit'
'Suthar, Sonam'
'Francis, Maria'
'Ghosh, Saurav'
'Mondal, Sangita'
'Kumar, Sunil'
'Mondal, Kartik Chandra'
_publ_section_title
;
 Isolation and characterization of a blue coloured three coordinate
 Cu(I)-radical complex with an S₃ donor set.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2746
_journal_page_last               2749
_journal_paper_doi               10.1039/d4cc03777d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C108 H139 Cu2 N8 S8'
_chemical_formula_weight         1932.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.274(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3152(8)
_cell_length_b                   40.9418(19)
_cell_length_c                   20.7779(10)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      19.4780
_cell_measurement_theta_min      2.2222
_cell_volume                     12892.8(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            347138
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_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_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         22826
_refine_ls_number_restraints     1311
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13842
_reflns_number_total             22826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03777d2.cif
_cod_data_source_block           Cu_3a_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133845.cif.
;
_cod_database_code               7133845
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu Cu1 0.80706(3) 0.55107(2) 0.79210(2) 0.05270(17) Uani d . . . 1.000000 . .
Cu Cu2 0.04772(4) 0.33509(2) 0.56915(2) 0.0634(2) Uani d . . . 1.000000 . .
S S8 0.04844(11) 0.37619(3) 0.87824(5) 0.0750(4) Uani d . . . 1.000000 . .
S S2 0.93957(6) 0.57133(2) 0.81494(4) 0.0355(2) Uani d . . . 1.000000 . .
S S3' 0.7524(4) 0.49862(16) 0.7523(6) 0.0408(14) Uani d . P . 0.44(2) A 2
S S1' 0.6729(4) 0.5751(2) 0.7790(5) 0.0380(15) Uani d . P . 0.44(2) A 2
S S4 0.38039(15) 0.51554(9) 0.74292(18) 0.0924(14) Uani d U P . 0.521(3) A 1
S S6 0.05531(12) 0.38520(2) 0.61893(5) 0.0874(5) Uani d . . . 1.000000 . .
S S5 0.04900(8) 0.32413(2) 0.46795(4) 0.0504(3) Uani d . . . 1.000000 . .
S S7 0.04400(12) 0.30394(2) 0.65809(5) 0.0843(5) Uani d . . . 1.000000 . .
N N7 0.0467(3) 0.33475(7) 0.77546(15) 0.0741(13) Uani d . . . 1.000000 . .
N N2 0.5564(5) 0.5053(2) 0.7543(4) 0.0547(17) Uani d U P . 0.521(3) A 1
N N4 0.9208(2) 0.60258(7) 0.92950(13) 0.0428(7) Uani d . . . 1.000000 . .
N N1 0.5222(5) 0.5563(2) 0.7694(5) 0.0617(19) Uani d U P . 0.521(3) A 1
N N5 0.03552(18) 0.41390(6) 0.39919(12) 0.0341(6) Uani d . . . 1.000000 . .
N N3 0.8806(2) 0.65208(7) 0.90229(14) 0.0473(8) Uani d . . . 1.000000 . .
N N8 0.0588(3) 0.38620(8) 0.75116(15) 0.0751(13) Uani d . . . 1.000000 . .
N N6 0.05459(19) 0.36511(6) 0.36442(12) 0.0350(6) Uani d . . . 1.000000 . .
C C3 1.0429(3) 0.57234(9) 0.98961(17) 0.0483(10) Uani d . . . 1.000000 . .
C C4 1.0123(3) 0.52803(10) 1.05919(18) 0.0581(12) Uani d . . . 1.000000 . .
H H4 1.033242 0.511627 1.089919 0.070000 Uiso calc U . R 1.000000 . .
C C5 0.9234(3) 0.53190(9) 1.04039(18) 0.0553(11) Uani d . . . 1.000000 . .
H H5 0.883569 0.518204 1.058876 0.066000 Uiso calc U . R 1.000000 . .
C C6 0.8899(3) 0.55542(9) 0.99483(18) 0.0510(10) Uani d . . . 1.000000 . .
C C14 0.9161(2) 0.60447(9) 0.86186(16) 0.0377(8) Uani d U . . 1.000000 . .
C C16 0.8986(3) 0.63138(9) 0.95161(18) 0.0536(11) Uani d U . . 1.000000 . .
H H16 0.895991 0.636418 0.995928 0.064000 Uiso calc U . R 1.000000 . .
C C112 1.0144(3) 0.70077(9) 0.94146(18) 0.0611(12) Uani d . . . 1.000000 . .
H H9 1.024038 0.681856 0.912851 0.073000 Uiso calc U . R 1.000000 . .
C C10 0.8872(5) 0.74060(11) 0.9401(2) 0.089(2) Uani d . . . 1.000000 . .
H H10 0.928511 0.757074 0.955754 0.107000 Uiso calc U . R 1.000000 . .
C C11 0.0126(3) 0.51487(10) 0.40373(18) 0.0565(11) Uani d . . . 1.000000 . .
H H11 0.007421 0.537995 0.403687 0.068000 Uiso calc U . R 1.000000 . .
C C12 0.0931(3) 0.50085(9) 0.42238(18) 0.0534(11) Uani d . . . 1.000000 . .
H H12 0.143165 0.514251 0.435582 0.064000 Uiso calc U . R 1.000000 . .
C C13 -0.0614(3) 0.49600(9) 0.38491(18) 0.0495(10) Uani d . . . 1.000000 . .
H H13 -0.116814 0.506289 0.372192 0.059000 Uiso calc U . R 1.000000 . .
C C111 -0.0558(2) 0.46215(9) 0.38438(16) 0.0402(9) Uani d . . . 1.000000 . .
C C32 -0.1669(3) 0.31881(12) 0.2922(2) 0.0660(12) Uani d . . . 1.000000 . .
H H32A -0.176500 0.302270 0.257847 0.099000 Uiso calc U . R 1.000000 . .
H H32B -0.222679 0.330020 0.295465 0.099000 Uiso calc U . R 1.000000 . .
H H32C -0.145366 0.308229 0.333804 0.099000 Uiso calc U . R 1.000000 . .
C C66 0.0321(2) 0.39283(8) 0.45112(16) 0.0381(8) Uani d . . . 1.000000 . .
H H66 0.022910 0.398955 0.493733 0.046000 Uiso calc U . R 1.000000 . .
C C17 0.2463(5) 0.3045(2) 0.9211(3) 0.126(3) Uani d . . . 1.000000 . .
H H17A 0.210250 0.314530 0.951019 0.189000 Uiso calc U . R 1.000000 . .
H H17B 0.301005 0.316959 0.921567 0.189000 Uiso calc U . R 1.000000 . .
H H17C 0.260581 0.281959 0.934787 0.189000 Uiso calc U . R 1.000000 . .
C C64 0.0492(2) 0.39666(8) 0.34781(16) 0.0334(8) Uani d . . . 1.000000 . .
H H64 0.054245 0.405257 0.306039 0.040000 Uiso calc U . R 1.000000 . .
C C19 -0.1277(3) 0.35970(10) 0.21019(18) 0.0530(10) Uani d . . . 1.000000 . .
H H19A -0.132933 0.343079 0.175909 0.080000 Uiso calc U . R 1.000000 . .
H H19B -0.083752 0.375998 0.202049 0.080000 Uiso calc U . R 1.000000 . .
H H19C -0.184944 0.370393 0.210345 0.080000 Uiso calc U . R 1.000000 . .
C C20 0.0843(3) 0.28773(9) 0.23900(16) 0.0436(9) Uani d . . . 1.000000 . .
H H20 0.090694 0.269876 0.210842 0.052000 Uiso calc U . R 1.000000 . .
C C21 0.1572(3) 0.29908(8) 0.28046(16) 0.0410(9) Uani d . . . 1.000000 . .
H H21 0.213168 0.289215 0.279698 0.049000 Uiso calc U . R 1.000000 . .
C C22 0.1492(2) 0.32457(8) 0.32280(16) 0.0380(8) Uani d . . . 1.000000 . .
C C23 0.2656(3) 0.36747(10) 0.3367(2) 0.0560(11) Uani d . . . 1.000000 . .
H H23A 0.292709 0.360146 0.299218 0.084000 Uiso calc U . R 1.000000 . .
H H23B 0.310381 0.377960 0.368427 0.084000 Uiso calc U . R 1.000000 . .
H H23C 0.218497 0.383148 0.322132 0.084000 Uiso calc U . R 1.000000 . .
C C24 -0.0217(4) 0.47004(10) 0.76865(19) 0.0612(12) Uani d . . . 1.000000 . .
H H24 -0.076242 0.481100 0.768417 0.073000 Uiso calc U . R 1.000000 . .
C C25 0.7628(4) 0.69237(13) 0.8941(2) 0.0766(16) Uani d . . . 1.000000 . .
C C26 0.8525(4) 0.68577(10) 0.90903(19) 0.0614(13) Uani d . . . 1.000000 . .
C C27 0.9169(4) 0.70872(10) 0.93018(18) 0.0669(14) Uani d . . . 1.000000 . .
C C28 0.8003(7) 0.74803(16) 0.9274(3) 0.114(3) Uani d . . . 1.000000 . .
H H28 0.781380 0.769688 0.934282 0.137000 Uiso calc U . R 1.000000 . .
C C29 0.7405(5) 0.72528(17) 0.9053(3) 0.107(3) Uani d . . . 1.000000 . .
H H29 0.680189 0.731524 0.896628 0.128000 Uiso calc U . R 1.000000 . .
C C30 0.6956(4) 0.66683(15) 0.8707(3) 0.0870(18) Uani d . . . 1.000000 . .
H H30 0.728306 0.648279 0.853894 0.104000 Uiso calc U . R 1.000000 . .
C C31 0.6508(5) 0.65331(19) 0.9255(3) 0.124(2) Uani d . . . 1.000000 . .
H H31A 0.695385 0.644085 0.959144 0.185000 Uiso calc U . R 1.000000 . .
H H31B 0.609010 0.636196 0.908495 0.185000 Uiso calc U . R 1.000000 . .
H H31C 0.619141 0.670904 0.944218 0.185000 Uiso calc U . R 1.000000 . .
C C15 0.8914(2) 0.63554(9) 0.84595(16) 0.0411(9) Uani d . . . 1.000000 . .
H H15 0.882894 0.644458 0.803294 0.049000 Uiso calc U . R 1.000000 . .
C C33 1.0475(4) 0.69080(11) 1.0113(2) 0.0781(16) Uani d . . . 1.000000 . .
H H33A 1.040148 0.709066 1.040537 0.117000 Uiso calc U . R 1.000000 . .
H H33B 1.110145 0.684954 1.015282 0.117000 Uiso calc U . R 1.000000 . .
H H33C 1.013687 0.671960 1.023115 0.117000 Uiso calc U . R 1.000000 . .
C C34 0.6250(4) 0.67781(18) 0.8142(3) 0.114(2) Uani d . . . 1.000000 . .
H H34A 0.585312 0.693638 0.830375 0.171000 Uiso calc U . R 1.000000 . .
H H34B 0.590939 0.658791 0.796322 0.171000 Uiso calc U . R 1.000000 . .
H H34C 0.653841 0.687963 0.780124 0.171000 Uiso calc U . R 1.000000 . .
C C8 0.6369(8) 0.5218(3) 0.7691(5) 0.048(3) Uani d . P . 0.521(3) A 1
C C7 0.6138(6) 0.5549(3) 0.7802(6) 0.049(3) Uani d . P . 0.521(3) A 1
C C9 0.4865(6) 0.5263(3) 0.7561(6) 0.067(2) Uani d U P . 0.521(3) A 1
C C38 0.9516(3) 0.57552(9) 0.97182(16) 0.0457(10) Uani d . . . 1.000000 . .
C C39 1.0713(3) 0.54782(10) 1.03373(18) 0.0528(10) Uani d . . . 1.000000 . .
H H39 1.132763 0.544625 1.046619 0.063000 Uiso calc U . R 1.000000 . .
C C40 1.0726(4) 0.72941(10) 0.9233(2) 0.0767(15) Uani d . . . 1.000000 . .
H H40A 1.047442 0.738294 0.880879 0.115000 Uiso calc U . R 1.000000 . .
H H40B 1.132497 0.721449 0.921229 0.115000 Uiso calc U . R 1.000000 . .
H H40C 1.074700 0.746578 0.956368 0.115000 Uiso calc U . R 1.000000 . .
C C51 1.1091(3) 0.59405(10) 0.96318(19) 0.0563(11) Uani d . . . 1.000000 . .
H H51 1.075505 0.610832 0.934682 0.068000 Uiso calc U . R 1.000000 . .
C C52 1.1646(3) 0.57478(12) 0.9217(2) 0.0708(13) Uani d . . . 1.000000 . .
H H52A 1.205373 0.589559 0.903892 0.106000 Uiso calc U . R 1.000000 . .
H H52B 1.125949 0.564257 0.885972 0.106000 Uiso calc U . R 1.000000 . .
H H52C 1.198222 0.558064 0.948448 0.106000 Uiso calc U . R 1.000000 . .
C C53 0.7923(3) 0.55904(10) 0.9742(2) 0.0600(12) Uani d . . . 1.000000 . .
H H53 0.782843 0.574631 0.936818 0.072000 Uiso calc U . R 1.000000 . .
C C54 0.7486(4) 0.57359(15) 1.0305(3) 0.0986(19) Uani d . . . 1.000000 . .
H H54A 0.685565 0.577093 1.015769 0.148000 Uiso calc U . R 1.000000 . .
H H54B 0.776614 0.594485 1.044058 0.148000 Uiso calc U . R 1.000000 . .
H H54C 0.755848 0.558415 1.067377 0.148000 Uiso calc U . R 1.000000 . .
C C18 1.1677(3) 0.61219(11) 1.0183(2) 0.0670(12) Uani d . . . 1.000000 . .
H H18A 1.205100 0.596423 1.044937 0.101000 Uiso calc U . R 1.000000 . .
H H18B 1.130337 0.623695 1.045392 0.101000 Uiso calc U . R 1.000000 . .
H H18C 1.204992 0.627990 0.999504 0.101000 Uiso calc U . R 1.000000 . .
C C87 0.7497(3) 0.52644(12) 0.9517(3) 0.0766(14) Uani d . . . 1.000000 . .
H H87A 0.750038 0.511895 0.989157 0.115000 Uiso calc U . R 1.000000 . .
H H87B 0.783050 0.516337 0.920025 0.115000 Uiso calc U . R 1.000000 . .
H H87C 0.688730 0.530185 0.931336 0.115000 Uiso calc U . R 1.000000 . .
C C69 0.0316(4) 0.30486(10) 0.81025(19) 0.0694(15) Uani d . . . 1.000000 . .
C C70 0.1032(4) 0.29024(10) 0.8465(2) 0.0678(14) Uani d . . . 1.000000 . .
C C71 0.0872(4) 0.26083(10) 0.87825(19) 0.0662(14) Uani d . . . 1.000000 . .
H H71 0.134508 0.249764 0.903893 0.079000 Uiso calc U . R 1.000000 . .
C C72 0.0040(4) 0.24829(10) 0.8721(2) 0.0678(14) Uani d . . . 1.000000 . .
H H72 -0.005632 0.228325 0.893330 0.081000 Uiso calc U . R 1.000000 . .
C C73 -0.0659(4) 0.26360(10) 0.8364(2) 0.0687(14) Uani d . . . 1.000000 . .
H H73 -0.123058 0.254222 0.833285 0.082000 Uiso calc U . R 1.000000 . .
C C74 -0.0544(4) 0.29252(10) 0.80477(19) 0.0689(14) Uani d . . . 1.000000 . .
C C45 0.0511(4) 0.36560(9) 0.80209(18) 0.0704(14) Uani d . . . 1.000000 . .
C C88 0.0553(4) 0.36930(10) 0.69366(19) 0.0779(16) Uani d . . . 1.000000 . .
C C94 0.0478(4) 0.33573(10) 0.7093(2) 0.0798(17) Uani d . . . 1.000000 . .
C C78 0.1944(4) 0.30442(11) 0.8514(2) 0.0789(15) Uani d . . . 1.000000 . .
H H78 0.187598 0.327727 0.837117 0.095000 Uiso calc U . R 1.000000 . .
C C79 0.2504(5) 0.28772(15) 0.8067(3) 0.116(2) Uani d . . . 1.000000 . .
H H79A 0.266070 0.265731 0.823137 0.175000 Uiso calc U . R 1.000000 . .
H H79B 0.304375 0.300422 0.805320 0.175000 Uiso calc U . R 1.000000 . .
H H79C 0.217183 0.286201 0.762873 0.175000 Uiso calc U . R 1.000000 . .
C C80 -0.1329(4) 0.30990(11) 0.7676(2) 0.0823(16) Uani d . . . 1.000000 . .
H H80 -0.109795 0.327399 0.740985 0.099000 Uiso calc U . R 1.000000 . .
C C81 -0.1862(4) 0.32640(13) 0.8144(3) 0.0884(16) Uani d . . . 1.000000 . .
H H81A -0.213053 0.309759 0.839171 0.133000 Uiso calc U . R 1.000000 . .
H H81B -0.232628 0.339769 0.789856 0.133000 Uiso calc U . R 1.000000 . .
H H81C -0.147334 0.340339 0.844294 0.133000 Uiso calc U . R 1.000000 . .
C C82 0.0599(4) 0.42113(10) 0.75827(19) 0.0680(15) Uani d . . . 1.000000 . .
C C83 -0.0203(4) 0.43605(10) 0.75793(18) 0.0631(13) Uani d . . . 1.000000 . .
C C84 0.0558(4) 0.48699(10) 0.77935(18) 0.0619(12) Uani d . . . 1.000000 . .
H H84 0.055063 0.509769 0.788014 0.074000 Uiso calc U . R 1.000000 . .
C C85 0.1349(4) 0.47138(11) 0.7777(2) 0.0682(13) Uani d . . . 1.000000 . .
H H85 0.187790 0.483806 0.784880 0.082000 Uiso calc U . R 1.000000 . .
C C86 0.1404(4) 0.43787(11) 0.7658(2) 0.0727(15) Uani d . . . 1.000000 . .
C C65 0.0442(2) 0.36194(8) 0.43033(15) 0.0378(8) Uani d . . . 1.000000 . .
C C76 -0.1888(5) 0.28711(16) 0.7210(3) 0.121(2) Uani d . . . 1.000000 . .
H H88A -0.154203 0.279423 0.687813 0.181000 Uiso calc U . R 1.000000 . .
H H88B -0.241090 0.298804 0.699976 0.181000 Uiso calc U . R 1.000000 . .
H H88C -0.207268 0.268364 0.745105 0.181000 Uiso calc U . R 1.000000 . .
C C89 -0.1079(4) 0.41783(10) 0.7462(2) 0.0791(16) Uani d . . . 1.000000 . .
H H89 -0.093683 0.394196 0.741350 0.095000 Uiso calc U . R 1.000000 . .
C C90 -0.1603(4) 0.42036(12) 0.8029(2) 0.0835(16) Uani d . . . 1.000000 . .
H H90A -0.124749 0.411908 0.842427 0.125000 Uiso calc U . R 1.000000 . .
H H90B -0.214616 0.407522 0.793390 0.125000 Uiso calc U . R 1.000000 . .
H H90C -0.175218 0.443274 0.809554 0.125000 Uiso calc U . R 1.000000 . .
C C91 0.2307(6) 0.42306(15) 0.7629(4) 0.135(3) Uani d . . . 1.000000 . .
C C92 0.2684(6) 0.3990(3) 0.8038(4) 0.173(4) Uani d . . . 1.000000 . .
H H92A 0.331827 0.403140 0.814788 0.260000 Uiso calc U . R 1.000000 . .
H H92B 0.259226 0.377731 0.782166 0.260000 Uiso calc U . R 1.000000 . .
H H92C 0.241091 0.398880 0.843651 0.260000 Uiso calc U . R 1.000000 . .
C C93 0.0653(2) 0.33848(8) 0.32049(15) 0.0356(8) Uani d . . . 1.000000 . .
C C77 -0.0086(2) 0.32784(8) 0.27858(15) 0.0380(8) Uani d . . . 1.000000 . .
C C95 0.0037(3) 0.30189(8) 0.23824(16) 0.0405(9) Uani d . . . 1.000000 . .
H H95 -0.045234 0.293764 0.209336 0.049000 Uiso calc U . R 1.000000 . .
C C96 0.0272(2) 0.44896(8) 0.40174(15) 0.0353(8) Uani d . . . 1.000000 . .
C C97 0.1024(2) 0.46695(8) 0.42218(16) 0.0402(9) Uani d . . . 1.000000 . .
C C98 -0.1639(4) 0.42852(13) 0.6821(2) 0.0945(19) Uani d . . . 1.000000 . .
H H98A -0.178283 0.451779 0.684514 0.142000 Uiso calc U . R 1.000000 . .
H H98B -0.218600 0.415744 0.675176 0.142000 Uiso calc U . R 1.000000 . .
H H98C -0.130619 0.424852 0.645886 0.142000 Uiso calc U . R 1.000000 . .
C C99 0.2664(5) 0.43167(13) 0.7023(3) 0.103(2) Uani d . . . 1.000000 . .
H H99A 0.323353 0.420803 0.701988 0.154000 Uiso calc U . R 1.000000 . .
H H99B 0.274340 0.455379 0.700299 0.154000 Uiso calc U . R 1.000000 . .
H H99C 0.224993 0.424498 0.664504 0.154000 Uiso calc U . R 1.000000 . .
C C100 -0.0990(2) 0.34352(9) 0.27608(17) 0.0437(9) Uani d . . . 1.000000 . .
H H100 -0.094150 0.361014 0.310007 0.052000 Uiso calc U . R 1.000000 . .
C C101 0.2269(2) 0.33809(9) 0.36813(18) 0.0441(9) Uani d . . . 1.000000 . .
H H101 0.203755 0.346234 0.407804 0.053000 Uiso calc U . R 1.000000 . .
C C102 0.1917(3) 0.45086(10) 0.44463(18) 0.0507(10) Uani d . . . 1.000000 . .
H H102 0.181886 0.426709 0.443655 0.061000 Uiso calc U . R 1.000000 . .
C C103 0.2590(4) 0.45798(13) 0.4005(3) 0.0900(17) Uani d . . . 1.000000 . .
H H10A 0.235637 0.451369 0.356006 0.135000 Uiso calc U . R 1.000000 . .
H H10B 0.313189 0.445793 0.415336 0.135000 Uiso calc U . R 1.000000 . .
H H10C 0.271884 0.481436 0.401364 0.135000 Uiso calc U . R 1.000000 . .
C C104 -0.1367(3) 0.44106(10) 0.3643(2) 0.0544(10) Uani d . . . 1.000000 . .
H H104 -0.119639 0.418011 0.376066 0.065000 Uiso calc U . R 1.000000 . .
C C105 -0.1674(3) 0.44178(11) 0.2926(2) 0.0618(11) Uani d . . . 1.000000 . .
H H10D -0.214890 0.425821 0.281632 0.093000 Uiso calc U . R 1.000000 . .
H H10E -0.118016 0.436308 0.269275 0.093000 Uiso calc U . R 1.000000 . .
H H10F -0.189244 0.463668 0.279788 0.093000 Uiso calc U . R 1.000000 . .
C C106 0.2969(3) 0.31267(11) 0.3904(2) 0.0625(12) Uani d . . . 1.000000 . .
H H10G 0.269548 0.293906 0.408936 0.094000 Uiso calc U . R 1.000000 . .
H H10H 0.341715 0.322220 0.423559 0.094000 Uiso calc U . R 1.000000 . .
H H10I 0.324790 0.305493 0.353254 0.094000 Uiso calc U . R 1.000000 . .
C C107 0.2255(4) 0.45999(19) 0.5142(3) 0.121(3) Uani d . . . 1.000000 . .
H H10J 0.241180 0.483209 0.516396 0.182000 Uiso calc U . R 1.000000 . .
H H10K 0.277753 0.446863 0.529842 0.182000 Uiso calc U . R 1.000000 . .
H H10L 0.179479 0.455820 0.541381 0.182000 Uiso calc U . R 1.000000 . .
C C108 -0.2117(3) 0.45006(16) 0.4015(3) 0.0897(17) Uani d . . . 1.000000 . .
H H10M -0.233754 0.471857 0.388163 0.135000 Uiso calc U . R 1.000000 . .
H H10N -0.190157 0.450045 0.448229 0.135000 Uiso calc U . R 1.000000 . .
H H10O -0.259443 0.434089 0.391996 0.135000 Uiso calc U . R 1.000000 . .
C C8' 0.6453(8) 0.5113(3) 0.7414(5) 0.041(3) Uani d . P . 0.479(3) A 2
C C7' 0.6147(7) 0.5422(3) 0.7514(5) 0.037(2) Uani d . P . 0.479(3) A 2
N N1' 0.5249(5) 0.5409(2) 0.7337(4) 0.0429(17) Uani d U P . 0.479(3) A 2
C C9' 0.4984(6) 0.5092(2) 0.7173(5) 0.050(2) Uani d U P . 0.479(3) A 2
S S4' 0.39612(15) 0.49549(7) 0.69726(15) 0.0642(9) Uani d U P . 0.479(3) A 2
C C1 0.5779(7) 0.4568(2) 0.7175(6) 0.049(2) Uani d U P . 0.479(3) A 2
C C49 0.5852(9) 0.4050(3) 0.7698(7) 0.063(3) Uani d U P . 0.479(3) A 2
H H49 0.588013 0.392269 0.808218 0.075000 Uiso calc U P R 0.479(3) A 2
C C47 0.5833(7) 0.4081(2) 0.6537(5) 0.062(2) Uani d U P . 0.479(3) A 2
H H47 0.582568 0.397482 0.613033 0.074000 Uiso calc U P R 0.479(3) A 2
C C2 0.5804(6) 0.4423(2) 0.6558(5) 0.051(2) Uani d U P . 0.479(3) A 2
C C48 0.5871(8) 0.3895(3) 0.7099(5) 0.068(3) Uani d U P . 0.479(3) A 2
H H48 0.591012 0.366382 0.707754 0.082000 Uiso calc U P R 0.479(3) A 2
C C61 0.5502(6) 0.4708(3) 0.7489(5) 0.0559(19) Uani d U P . 0.521(3) A 1
C C109 0.5438(7) 0.4560(3) 0.6866(6) 0.059(2) Uani d U P . 0.521(3) A 1
C C60 0.5392(6) 0.4233(3) 0.6814(5) 0.065(2) Uani d U P . 0.521(3) A 1
H H60 0.532823 0.413388 0.639718 0.078000 Uiso calc U P R 0.521(3) A 1
C C35 0.5437(7) 0.4034(3) 0.7382(6) 0.064(2) Uani d U P . 0.521(3) A 1
H H35 0.542448 0.380291 0.734795 0.077000 Uiso calc U P R 0.521(3) A 1
C C63 0.5499(7) 0.4182(3) 0.7967(5) 0.068(2) Uani d U P . 0.521(3) A 1
H H63 0.551244 0.404675 0.834041 0.082000 Uiso calc U P R 0.521(3) A 1
N N2' 0.5745(5) 0.49120(19) 0.7204(4) 0.0449(17) Uani d U P . 0.479(3) A 2
C C113 0.5793(6) 0.4389(3) 0.7739(5) 0.053(2) Uani d U P . 0.479(3) A 2
C C41 0.6375(8) 0.4526(3) 0.9176(5) 0.062(3) Uani d U P . 0.521(3) A 1
H H41A 0.641714 0.463016 0.960403 0.093000 Uiso calc U P R 0.521(3) A 1
H H41B 0.692972 0.455777 0.900031 0.093000 Uiso calc U P R 0.521(3) A 1
H H41C 0.626438 0.429190 0.921827 0.093000 Uiso calc U P R 0.521(3) A 1
C C44 0.6088(9) 0.4669(4) 0.5829(6) 0.070(4) Uani d U P . 0.521(3) A 1
H H44A 0.593001 0.445661 0.562612 0.105000 Uiso calc U P R 0.521(3) A 1
H H44B 0.666216 0.465140 0.610465 0.105000 Uiso calc U P R 0.521(3) A 1
H H44C 0.612157 0.483277 0.549052 0.105000 Uiso calc U P R 0.521(3) A 1
C C37 0.5619(7) 0.4680(3) 0.8717(5) 0.062(2) Uani d U P . 0.521(3) A 1
H H37 0.573514 0.491840 0.867419 0.075000 Uiso calc U P R 0.521(3) A 1
C C42 0.4752(7) 0.4634(4) 0.8992(6) 0.084(4) Uani d U P . 0.521(3) A 1
H H42A 0.463910 0.439982 0.903914 0.126000 Uiso calc U P R 0.521(3) A 1
H H42B 0.426758 0.473129 0.869448 0.126000 Uiso calc U P R 0.521(3) A 1
H H42C 0.479508 0.474004 0.941743 0.126000 Uiso calc U P R 0.521(3) A 1
C C43 0.5396(6) 0.4768(3) 0.6240(5) 0.070(3) Uani d U P . 0.521(3) A 1
H H43 0.548567 0.500341 0.636356 0.084000 Uiso calc U P R 0.521(3) A 1
C C58 0.4476(7) 0.4728(3) 0.5831(6) 0.093(4) Uani d U P . 0.521(3) A 1
H H58A 0.403290 0.483856 0.604928 0.140000 Uiso calc U P R 0.521(3) A 1
H H58B 0.433155 0.449501 0.578517 0.140000 Uiso calc U P R 0.521(3) A 1
H H58C 0.448027 0.482407 0.539965 0.140000 Uiso calc U P R 0.521(3) A 1
C C116 0.5545(7) 0.4524(3) 0.8061(7) 0.056(2) Uani d U P . 0.521(3) A 1
C C75 0.3657(7) 0.6217(3) 0.7619(6) 0.060(3) Uani d U P . 0.479(3) A 2
H H45 0.330124 0.640040 0.768731 0.072000 Uiso calc U P R 0.479(3) A 2
C C46 0.4033(6) 0.6191(3) 0.7053(5) 0.055(2) Uani d U P . 0.479(3) A 2
H H46 0.394216 0.636116 0.673974 0.066000 Uiso calc U P R 0.479(3) A 2
C C57 0.4541(6) 0.5922(2) 0.6933(5) 0.0449(18) Uani d U P . 0.479(3) A 2
C C56 0.4664(5) 0.5683(2) 0.7420(5) 0.0460(18) Uani d U P . 0.479(3) A 2
C C55 0.4284(6) 0.5696(3) 0.7974(5) 0.050(2) Uani d U P . 0.479(3) A 2
C C50 0.3802(6) 0.5978(2) 0.8075(5) 0.054(2) Uani d U P . 0.479(3) A 2
H H50 0.357053 0.600269 0.847236 0.065000 Uiso calc U P R 0.479(3) A 2
C C75' 0.3760(7) 0.6387(3) 0.8057(8) 0.097(3) Uani d U P . 0.521(3) A 1
H H45A 0.345429 0.657943 0.814784 0.116000 Uiso calc U P R 0.521(3) A 1
C C46A 0.4051(7) 0.6351(4) 0.7482(8) 0.085(3) Uani d U P . 0.521(3) A 1
H H46A 0.390136 0.651550 0.716257 0.102000 Uiso calc U P R 0.521(3) A 1
C C50A 0.3910(7) 0.6141(3) 0.8515(8) 0.098(3) Uani d U P . 0.521(3) A 1
H H50A 0.368851 0.615952 0.891759 0.118000 Uiso calc U P R 0.521(3) A 1
C C56A 0.4706(6) 0.5845(3) 0.7825(6) 0.066(2) Uani d U P . 0.521(3) A 1
C C57A 0.4556(6) 0.6089(3) 0.7320(6) 0.069(2) Uani d U P . 0.521(3) A 1
C C55A 0.4395(6) 0.5863(3) 0.8380(6) 0.079(3) Uani d U P . 0.521(3) A 1
C C59 0.4987(7) 0.5896(3) 0.6329(5) 0.048(2) Uani d U P . 0.479(3) A 2
H H59 0.560799 0.582318 0.646859 0.058000 Uiso calc U P R 0.479(3) A 2
C C62 0.5022(7) 0.6223(3) 0.5966(5) 0.063(3) Uani d U P . 0.479(3) A 2
H H62A 0.442138 0.630448 0.583424 0.094000 Uiso calc U P R 0.479(3) A 2
H H62B 0.531117 0.619061 0.557985 0.094000 Uiso calc U P R 0.479(3) A 2
H H62C 0.535760 0.638291 0.625447 0.094000 Uiso calc U P R 0.479(3) A 2
C C11A 0.4537(7) 0.5640(3) 0.5845(5) 0.066(3) Uani d U P . 0.479(3) A 2
H H66A 0.444798 0.543716 0.607902 0.098000 Uiso calc U P R 0.479(3) A 2
H H66B 0.491197 0.559562 0.551084 0.098000 Uiso calc U P R 0.479(3) A 2
H H66C 0.396451 0.572327 0.563911 0.098000 Uiso calc U P R 0.479(3) A 2
C C62A 0.4983(7) 0.6391(3) 0.6353(7) 0.086(4) Uani d U P . 0.521(3) A 1
H H62D 0.438987 0.648476 0.624948 0.129000 Uiso calc U P R 0.521(3) A 1
H H62E 0.523485 0.635802 0.595055 0.129000 Uiso calc U P R 0.521(3) A 1
H H62F 0.535844 0.654112 0.663815 0.129000 Uiso calc U P R 0.521(3) A 1
C C59A 0.4927(7) 0.6062(3) 0.6700(7) 0.073(2) Uani d U P . 0.521(3) A 1
H H59A 0.554489 0.597962 0.681239 0.088000 Uiso calc U P R 0.521(3) A 1
C C11B 0.4436(10) 0.5818(4) 0.6192(7) 0.105(4) Uani d U P . 0.521(3) A 1
H H66D 0.447730 0.559629 0.637397 0.158000 Uiso calc U P R 0.521(3) A 1
H H66E 0.471005 0.582277 0.579431 0.158000 Uiso calc U P R 0.521(3) A 1
H H66F 0.381468 0.588088 0.609121 0.158000 Uiso calc U P R 0.521(3) A 1
C C67 0.4962(11) 0.5582(4) 0.9135(7) 0.077(4) Uani d U P . 0.479(3) A 2
H H67A 0.555281 0.564738 0.905436 0.116000 Uiso calc U P R 0.479(3) A 2
H H67B 0.501384 0.541564 0.947692 0.116000 Uiso calc U P R 0.479(3) A 2
H H67C 0.465144 0.577318 0.927418 0.116000 Uiso calc U P R 0.479(3) A 2
C C115 0.5264(9) 0.5743(4) 0.9483(7) 0.106(4) Uani d U P . 0.521(3) A 1
H H11A 0.581242 0.579455 0.931353 0.158000 Uiso calc U P R 0.521(3) A 1
H H11B 0.538197 0.557883 0.982818 0.158000 Uiso calc U P R 0.521(3) A 1
H H11C 0.502975 0.594121 0.965921 0.158000 Uiso calc U P R 0.521(3) A 1
C C67A 0.4449(6) 0.5444(3) 0.8514(5) 0.059(2) Uani d U P . 0.479(3) A 2
H H67D 0.481911 0.526746 0.835939 0.070000 Uiso calc U P R 0.479(3) A 2
C C68A 0.3575(7) 0.5287(3) 0.8632(6) 0.077(3) Uani d U P . 0.479(3) A 2
H H68A 0.321768 0.544767 0.882519 0.115000 Uiso calc U P R 0.479(3) A 2
H H68B 0.369761 0.510048 0.892759 0.115000 Uiso calc U P R 0.479(3) A 2
H H68C 0.325274 0.521089 0.821663 0.115000 Uiso calc U P R 0.479(3) A 2
C C83A 0.4591(8) 0.5609(4) 0.8936(9) 0.083(4) Uani d U P . 0.521(3) A 1
H H83A 0.487517 0.541753 0.874994 0.100000 Uiso calc U P R 0.521(3) A 1
C C68 0.3791(7) 0.5479(3) 0.9196(7) 0.103(4) Uani d U P . 0.521(3) A 1
H H68D 0.343132 0.566182 0.931167 0.154000 Uiso calc U P R 0.521(3) A 1
H H68E 0.397839 0.534544 0.958263 0.154000 Uiso calc U P R 0.521(3) A 1
H H68F 0.344190 0.534479 0.886234 0.154000 Uiso calc U P R 0.521(3) A 1
C C43A 0.5756(9) 0.4609(3) 0.5937(7) 0.056(3) Uani d U P . 0.479(3) A 2
H H43A 0.581020 0.484608 0.604937 0.067000 Uiso calc U P R 0.479(3) A 2
C C44A 0.6505(7) 0.4523(2) 0.5549(5) 0.055(2) Uani d U P . 0.479(3) A 2
H H44D 0.643460 0.429734 0.539340 0.083000 Uiso calc U P R 0.479(3) A 2
H H44E 0.707377 0.454626 0.582901 0.083000 Uiso calc U P R 0.479(3) A 2
H H44F 0.648533 0.467108 0.517625 0.083000 Uiso calc U P R 0.479(3) A 2
C C58A 0.4880(7) 0.4561(3) 0.5500(6) 0.075(3) Uani d U P . 0.479(3) A 2
H H58D 0.488487 0.468119 0.509315 0.113000 Uiso calc U P R 0.479(3) A 2
H H58E 0.439940 0.464193 0.572125 0.113000 Uiso calc U P R 0.479(3) A 2
H H58F 0.478985 0.432763 0.540412 0.113000 Uiso calc U P R 0.479(3) A 2
C C36 0.4870(8) 0.4494(4) 0.8610(7) 0.087(4) Uani d U P . 0.479(3) A 2
H H36A 0.441292 0.458389 0.827851 0.131000 Uiso calc U P R 0.479(3) A 2
H H36B 0.484687 0.460476 0.902550 0.131000 Uiso calc U P R 0.479(3) A 2
H H36C 0.477048 0.425986 0.865929 0.131000 Uiso calc U P R 0.479(3) A 2
C C114 0.6522(9) 0.4433(3) 0.8906(6) 0.058(3) Uani d U P . 0.479(3) A 2
H H11D 0.645037 0.420042 0.899843 0.087000 Uiso calc U P R 0.479(3) A 2
H H11E 0.653132 0.455899 0.930791 0.087000 Uiso calc U P R 0.479(3) A 2
H H11F 0.707734 0.446590 0.873263 0.087000 Uiso calc U P R 0.479(3) A 2
C C173 0.5753(9) 0.4547(3) 0.8407(7) 0.059(3) Uani d U P . 0.479(3) A 2
H H173 0.582406 0.478773 0.835217 0.071000 Uiso calc U P R 0.479(3) A 2
S S3 0.7373(5) 0.5063(2) 0.7721(4) 0.0508(16) Uani d . P . 0.56(2) A 1
S S1 0.6825(3) 0.5856(3) 0.8024(6) 0.0518(19) Uani d . P . 0.56(2) A 1
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'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 S2 . . 142.5(3) ?
S2 Cu1 S1' . . 131.5(3) ?
S2 Cu1 S3' . . 132.9(2) ?
S1' Cu1 S3' . . 94.7(2) ?
S3 Cu1 S1 . . 98.10(14) ?
S2 Cu1 S1 . . 118.8(3) ?
S5 Cu2 S7 . . 133.46(4) ?
S5 Cu2 S6 . . 128.33(4) ?
S7 Cu2 S6 . . 98.17(4) ?
C14 S2 Cu1 . . 99.09(12) ?
C8' S3' Cu1 . . 93.2(5) ?
C7' S1' Cu1 . . 96.9(6) ?
C88 S6 Cu2 . . 93.64(14) ?
C65 S5 Cu2 . . 104.40(11) ?
C94 S7 Cu2 . . 94.48(14) ?
C45 N7 C94 . . 111.6(3) ?
C45 N7 C69 . . 125.0(3) ?
C94 N7 C69 . . 123.0(3) ?
C9 N2 C8 . . 110.9(10) ?
C9 N2 C61 . . 125.3(8) ?
C8 N2 C61 . . 123.1(9) ?
C16 N4 C14 . . 108.7(3) ?
C16 N4 C38 . . 123.1(3) ?
C14 N4 C38 . . 128.0(3) ?
C9 N1 C7 . . 111.2(10) ?
C9 N1 C56A . . 123.1(8) ?
C7 N1 C56A . . 124.7(10) ?
C64 N5 C66 . . 108.9(3) ?
C64 N5 C96 . . 125.9(3) ?
C66 N5 C96 . . 125.2(3) ?
C16 N3 C15 . . 107.7(3) ?
C16 N3 C26 . . 124.1(3) ?
C15 N3 C26 . . 128.1(3) ?
C45 N8 C88 . . 111.4(3) ?
C45 N8 C82 . . 122.2(3) ?
C88 N8 C82 . . 126.0(3) ?
C64 N6 C65 . . 109.2(3) ?
C64 N6 C93 . . 125.0(3) ?
C65 N6 C93 . . 125.7(3) ?
C39 C3 C38 . . 116.6(4) ?
C39 C3 C51 . . 120.2(4) ?
C38 C3 C51 . . 123.1(3) ?
C5 C4 C39 . . 120.2(4) ?
C5 C4 H4 . . 119.900000 ?
C39 C4 H4 . . 119.900000 ?
C4 C5 C6 . . 121.8(4) ?
C4 C5 H5 . . 119.100000 ?
C6 C5 H5 . . 119.100000 ?
C38 C6 C5 . . 116.1(4) ?
C38 C6 C53 . . 122.8(3) ?
C5 C6 C53 . . 121.0(4) ?
C15 C14 N4 . . 105.6(3) ?
C15 C14 S2 . . 132.0(3) ?
N4 C14 S2 . . 122.4(3) ?
N4 C16 N3 . . 109.6(3) ?
N4 C16 H16 . . 125.200000 ?
N3 C16 H16 . . 125.200000 ?
C27 C112 C33 . . 113.0(4) ?
C27 C112 C40 . . 112.9(4) ?
C33 C112 C40 . . 108.0(4) ?
C27 C112 H9 . . 107.500000 ?
C33 C112 H9 . . 107.500000 ?
C40 C112 H9 . . 107.500000 ?
C28 C10 C27 . . 120.6(6) ?
C28 C10 H10 . . 119.700000 ?
C27 C10 H10 . . 119.700000 ?
C12 C11 C13 . . 121.1(4) ?
C12 C11 H11 . . 119.500000 ?
C13 C11 H11 . . 119.500000 ?
C11 C12 C97 . . 120.4(4) ?
C11 C12 H12 . . 119.800000 ?
C97 C12 H12 . . 119.800000 ?
C11 C13 C111 . . 120.7(4) ?
C11 C13 H13 . . 119.600000 ?
C111 C13 H13 . . 119.600000 ?
C96 C111 C13 . . 116.4(3) ?
C96 C111 C104 . . 122.3(3) ?
C13 C111 C104 . . 121.4(3) ?
C100 C32 H32A . . 109.500000 ?
C100 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
C100 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
C65 C66 N5 . . 108.0(3) ?
C65 C66 H66 . . 126.000000 ?
N5 C66 H66 . . 126.000000 ?
C78 C17 H17A . . 109.500000 ?
C78 C17 H17B . . 109.500000 ?
H17A C17 H17B . . 109.500000 ?
C78 C17 H17C . . 109.500000 ?
H17A C17 H17C . . 109.500000 ?
H17B C17 H17C . . 109.500000 ?
N5 C64 N6 . . 108.6(3) ?
N5 C64 H64 . . 125.700000 ?
N6 C64 H64 . . 125.700000 ?
C100 C19 H19A . . 109.500000 ?
C100 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
C100 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C95 C20 C21 . . 120.7(3) ?
C95 C20 H20 . . 119.600000 ?
C21 C20 H20 . . 119.600000 ?
C22 C21 C20 . . 120.7(3) ?
C22 C21 H21 . . 119.600000 ?
C20 C21 H21 . . 119.600000 ?
C21 C22 C93 . . 116.8(3) ?
C21 C22 C101 . . 122.6(3) ?
C93 C22 C101 . . 120.6(3) ?
C101 C23 H23A . . 109.500000 ?
C101 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C101 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C84 C24 C83 . . 119.7(5) ?
C84 C24 H24 . . 120.100000 ?
C83 C24 H24 . . 120.100000 ?
C26 C25 C29 . . 113.7(6) ?
C26 C25 C30 . . 123.2(4) ?
C29 C25 C30 . . 123.1(6) ?
C27 C26 C25 . . 125.0(4) ?
C27 C26 N3 . . 117.8(4) ?
C25 C26 N3 . . 117.3(5) ?
C26 C27 C10 . . 116.4(5) ?
C26 C27 C112 . . 122.9(4) ?
C10 C27 C112 . . 120.6(5) ?
C29 C28 C10 . . 121.0(6) ?
C29 C28 H28 . . 119.500000 ?
C10 C28 H28 . . 119.500000 ?
C28 C29 C25 . . 123.2(7) ?
C28 C29 H29 . . 118.400000 ?
C25 C29 H29 . . 118.400000 ?
C25 C30 C31 . . 112.0(5) ?
C25 C30 C34 . . 114.7(5) ?
C31 C30 C34 . . 109.5(5) ?
C25 C30 H30 . . 106.700000 ?
C31 C30 H30 . . 106.700000 ?
C34 C30 H30 . . 106.700000 ?
C30 C31 H31A . . 109.500000 ?
C30 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C30 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
C14 C15 N3 . . 108.4(3) ?
C14 C15 H15 . . 125.800000 ?
N3 C15 H15 . . 125.800000 ?
C112 C33 H33A . . 109.500000 ?
C112 C33 H33B . . 109.500000 ?
H33A C33 H33B . . 109.500000 ?
C112 C33 H33C . . 109.500000 ?
H33A C33 H33C . . 109.500000 ?
H33B C33 H33C . . 109.500000 ?
C30 C34 H34A . . 109.500000 ?
C30 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
C30 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
N2 C8 C7 . . 105.3(11) ?
N2 C8 S3 . . 127.3(11) ?
C7 C8 S3 . . 127.4(8) ?
N1 C7 C8 . . 106.3(10) ?
N1 C7 S1 . . 126.8(10) ?
C8 C7 S1 . . 126.9(8) ?
N1 C9 N2 . . 106.2(9) ?
N1 C9 S4 . . 128.7(8) ?
N2 C9 S4 . . 125.1(9) ?
C6 C38 C3 . . 123.9(3) ?
C6 C38 N4 . . 118.8(4) ?
C3 C38 N4 . . 117.2(3) ?
C4 C39 C3 . . 121.3(4) ?
C4 C39 H39 . . 119.300000 ?
C3 C39 H39 . . 119.300000 ?
C112 C40 H40A . . 109.500000 ?
C112 C40 H40B . . 109.500000 ?
H40A C40 H40B . . 109.500000 ?
C112 C40 H40C . . 109.500000 ?
H40A C40 H40C . . 109.500000 ?
H40B C40 H40C . . 109.500000 ?
C3 C51 C52 . . 111.2(4) ?
C3 C51 C18 . . 111.3(3) ?
C52 C51 C18 . . 111.1(4) ?
C3 C51 H51 . . 107.700000 ?
C52 C51 H51 . . 107.700000 ?
C18 C51 H51 . . 107.700000 ?
C51 C52 H52A . . 109.500000 ?
C51 C52 H52B . . 109.500000 ?
H52A C52 H52B . . 109.500000 ?
C51 C52 H52C . . 109.500000 ?
H52A C52 H52C . . 109.500000 ?
H52B C52 H52C . . 109.500000 ?
C6 C53 C87 . . 111.4(3) ?
C6 C53 C54 . . 110.1(4) ?
C87 C53 C54 . . 110.8(4) ?
C6 C53 H53 . . 108.100000 ?
C87 C53 H53 . . 108.100000 ?
C54 C53 H53 . . 108.100000 ?
C53 C54 H54A . . 109.500000 ?
C53 C54 H54B . . 109.500000 ?
H54A C54 H54B . . 109.500000 ?
C53 C54 H54C . . 109.500000 ?
H54A C54 H54C . . 109.500000 ?
H54B C54 H54C . . 109.500000 ?
C51 C18 H18A . . 109.500000 ?
C51 C18 H18B . . 109.500000 ?
H18A C18 H18B . . 109.500000 ?
C51 C18 H18C . . 109.500000 ?
H18A C18 H18C . . 109.500000 ?
H18B C18 H18C . . 109.500000 ?
C53 C87 H87A . . 109.500000 ?
C53 C87 H87B . . 109.500000 ?
H87A C87 H87B . . 109.500000 ?
C53 C87 H87C . . 109.500000 ?
H87A C87 H87C . . 109.500000 ?
H87B C87 H87C . . 109.500000 ?
C70 C69 C74 . . 123.7(4) ?
C70 C69 N7 . . 117.8(5) ?
C74 C69 N7 . . 118.5(5) ?
C69 C70 C71 . . 116.7(5) ?
C69 C70 C78 . . 121.9(4) ?
C71 C70 C78 . . 121.4(5) ?
C72 C71 C70 . . 120.0(5) ?
C72 C71 H71 . . 120.000000 ?
C70 C71 H71 . . 120.000000 ?
C71 C72 C73 . . 121.8(4) ?
C71 C72 H72 . . 119.100000 ?
C73 C72 H72 . . 119.100000 ?
C72 C73 C74 . . 120.7(5) ?
C72 C73 H73 . . 119.600000 ?
C74 C73 H73 . . 119.600000 ?
C73 C74 C69 . . 117.0(5) ?
C73 C74 C80 . . 120.1(5) ?
C69 C74 C80 . . 122.8(4) ?
N8 C45 N7 . . 105.0(3) ?
N8 C45 S8 . . 126.6(3) ?
N7 C45 S8 . . 128.4(3) ?
N8 C88 C94 . . 106.4(3) ?
N8 C88 S6 . . 127.0(3) ?
C94 C88 S6 . . 126.5(3) ?
N7 C94 C88 . . 105.6(3) ?
N7 C94 S7 . . 127.3(3) ?
C88 C94 S7 . . 127.1(3) ?
C70 C78 C79 . . 112.8(4) ?
C70 C78 C17 . . 114.2(4) ?
C79 C78 C17 . . 108.2(5) ?
C70 C78 H78 . . 107.000000 ?
C79 C78 H78 . . 107.000000 ?
C17 C78 H78 . . 107.000000 ?
C78 C79 H79A . . 109.500000 ?
C78 C79 H79B . . 109.500000 ?
H79A C79 H79B . . 109.500000 ?
C78 C79 H79C . . 109.500000 ?
H79A C79 H79C . . 109.500000 ?
H79B C79 H79C . . 109.500000 ?
C74 C80 C81 . . 110.1(4) ?
C74 C80 C76 . . 111.8(4) ?
C81 C80 C76 . . 112.2(6) ?
C74 C80 H80 . . 107.500000 ?
C81 C80 H80 . . 107.500000 ?
C76 C80 H80 . . 107.500000 ?
C80 C81 H81A . . 109.500000 ?
C80 C81 H81B . . 109.500000 ?
H81A C81 H81B . . 109.500000 ?
C80 C81 H81C . . 109.500000 ?
H81A C81 H81C . . 109.500000 ?
H81B C81 H81C . . 109.500000 ?
C83 C82 C86 . . 123.8(4) ?
C83 C82 N8 . . 116.5(5) ?
C86 C82 N8 . . 119.7(5) ?
C82 C83 C24 . . 118.2(5) ?
C82 C83 C89 . . 123.4(4) ?
C24 C83 C89 . . 118.5(5) ?
C24 C84 C85 . . 120.5(4) ?
C24 C84 H84 . . 119.700000 ?
C85 C84 H84 . . 119.700000 ?
C84 C85 C86 . . 122.5(5) ?
C84 C85 H85 . . 118.800000 ?
C86 C85 H85 . . 118.800000 ?
C85 C86 C82 . . 115.2(5) ?
C85 C86 C91 . . 118.5(6) ?
C82 C86 C91 . . 126.3(5) ?
C66 C65 N6 . . 105.3(3) ?
C66 C65 S5 . . 133.5(3) ?
N6 C65 S5 . . 121.2(2) ?
C80 C76 H88A . . 109.500000 ?
C80 C76 H88B . . 109.500000 ?
H88A C76 H88B . . 109.500000 ?
C80 C76 H88C . . 109.500000 ?
H88A C76 H88C . . 109.500000 ?
H88B C76 H88C . . 109.500000 ?
C90 C89 C83 . . 113.1(4) ?
C90 C89 C98 . . 111.1(5) ?
C83 C89 C98 . . 111.6(4) ?
C90 C89 H89 . . 106.900000 ?
C83 C89 H89 . . 106.900000 ?
C98 C89 H89 . . 106.900000 ?
C89 C90 H90A . . 109.500000 ?
C89 C90 H90B . . 109.500000 ?
H90A C90 H90B . . 109.500000 ?
C89 C90 H90C . . 109.500000 ?
H90A C90 H90C . . 109.500000 ?
H90B C90 H90C . . 109.500000 ?
C92 C91 C99 . . 121.5(6) ?
C92 C91 C86 . . 124.4(5) ?
C99 C91 C86 . . 112.8(5) ?
C91 C92 H92A . . 109.500000 ?
C91 C92 H92B . . 109.500000 ?
H92A C92 H92B . . 109.500000 ?
C91 C92 H92C . . 109.500000 ?
H92A C92 H92C . . 109.500000 ?
H92B C92 H92C . . 109.500000 ?
C77 C93 C22 . . 123.6(3) ?
C77 C93 N6 . . 118.3(3) ?
C22 C93 N6 . . 118.2(3) ?
C95 C77 C93 . . 116.7(3) ?
C95 C77 C100 . . 120.4(3) ?
C93 C77 C100 . . 122.9(3) ?
C20 C95 C77 . . 121.5(3) ?
C20 C95 H95 . . 119.300000 ?
C77 C95 H95 . . 119.300000 ?
C111 C96 C97 . . 124.6(3) ?
C111 C96 N5 . . 117.5(3) ?
C97 C96 N5 . . 117.9(3) ?
C96 C97 C12 . . 116.8(4) ?
C96 C97 C102 . . 122.3(3) ?
C12 C97 C102 . . 120.9(3) ?
C89 C98 H98A . . 109.500000 ?
C89 C98 H98B . . 109.500000 ?
H98A C98 H98B . . 109.500000 ?
C89 C98 H98C . . 109.500000 ?
H98A C98 H98C . . 109.500000 ?
H98B C98 H98C . . 109.500000 ?
C91 C99 H99A . . 109.500000 ?
C91 C99 H99B . . 109.500000 ?
H99A C99 H99B . . 109.500000 ?
C91 C99 H99C . . 109.500000 ?
H99A C99 H99C . . 109.500000 ?
H99B C99 H99C . . 109.500000 ?
C77 C100 C32 . . 111.1(3) ?
C77 C100 C19 . . 110.9(3) ?
C32 C100 C19 . . 111.6(3) ?
C77 C100 H100 . . 107.700000 ?
C32 C100 H100 . . 107.700000 ?
C19 C100 H100 . . 107.700000 ?
C22 C101 C106 . . 113.4(3) ?
C22 C101 C23 . . 109.9(3) ?
C106 C101 C23 . . 111.7(3) ?
C22 C101 H101 . . 107.200000 ?
C106 C101 H101 . . 107.200000 ?
C23 C101 H101 . . 107.200000 ?
C103 C102 C107 . . 111.4(5) ?
C103 C102 C97 . . 113.1(4) ?
C107 C102 C97 . . 110.7(3) ?
C103 C102 H102 . . 107.100000 ?
C107 C102 H102 . . 107.100000 ?
C97 C102 H102 . . 107.100000 ?
C102 C103 H10A . . 109.500000 ?
C102 C103 H10B . . 109.500000 ?
H10A C103 H10B . . 109.500000 ?
C102 C103 H10C . . 109.500000 ?
H10A C103 H10C . . 109.500000 ?
H10B C103 H10C . . 109.500000 ?
C105 C104 C108 . . 110.5(4) ?
C105 C104 C111 . . 112.9(3) ?
C108 C104 C111 . . 111.7(4) ?
C105 C104 H104 . . 107.200000 ?
C108 C104 H104 . . 107.200000 ?
C111 C104 H104 . . 107.200000 ?
C104 C105 H10D . . 109.500000 ?
C104 C105 H10E . . 109.500000 ?
H10D C105 H10E . . 109.500000 ?
C104 C105 H10F . . 109.500000 ?
H10D C105 H10F . . 109.500000 ?
H10E C105 H10F . . 109.500000 ?
C101 C106 H10G . . 109.500000 ?
C101 C106 H10H . . 109.500000 ?
H10G C106 H10H . . 109.500000 ?
C101 C106 H10I . . 109.500000 ?
H10G C106 H10I . . 109.500000 ?
H10H C106 H10I . . 109.500000 ?
C102 C107 H10J . . 109.500000 ?
C102 C107 H10K . . 109.500000 ?
H10J C107 H10K . . 109.500000 ?
C102 C107 H10L . . 109.500000 ?
H10J C107 H10L . . 109.500000 ?
H10K C107 H10L . . 109.500000 ?
C104 C108 H10M . . 109.500000 ?
C104 C108 H10N . . 109.500000 ?
H10M C108 H10N . . 109.500000 ?
C104 C108 H10O . . 109.500000 ?
H10M C108 H10O . . 109.500000 ?
H10N C108 H10O . . 109.500000 ?
C7' C8' N2' . . 109.0(10) ?
C7' C8' S3' . . 127.0(9) ?
N2' C8' S3' . . 124.0(9) ?
N1' C7' C8' . . 105.9(10) ?
N1' C7' S1' . . 125.9(10) ?
C8' C7' S1' . . 128.2(9) ?
C7' N1' C9' . . 110.4(9) ?
C7' N1' C56 . . 123.2(9) ?
C9' N1' C56 . . 125.6(8) ?
N2' C9' N1' . . 105.9(8) ?
N2' C9' S4' . . 126.4(7) ?
N1' C9' S4' . . 127.7(8) ?
C113 C1 N2' . . 119.2(11) ?
C113 C1 C2 . . 123.2(9) ?
N2' C1 C2 . . 117.6(10) ?
C113 C49 C48 . . 121.1(11) ?
C113 C49 H49 . . 119.500000 ?
C48 C49 H49 . . 119.500000 ?
C48 C47 C2 . . 121.4(10) ?
C48 C47 H47 . . 119.300000 ?
C2 C47 H47 . . 119.300000 ?
C47 C2 C1 . . 116.8(9) ?
C47 C2 C43A . . 118.8(10) ?
C1 C2 C43A . . 124.4(10) ?
C47 C48 C49 . . 119.6(10) ?
C47 C48 H48 . . 120.200000 ?
C49 C48 H48 . . 120.200000 ?
C116 C61 N2 . . 118.3(10) ?
C116 C61 C109 . . 122.1(11) ?
N2 C61 C109 . . 119.5(8) ?
C60 C109 C61 . . 119.5(9) ?
C60 C109 C43 . . 119.1(11) ?
C61 C109 C43 . . 121.4(10) ?
C109 C60 C35 . . 120.5(11) ?
C109 C60 H60 . . 119.700000 ?
C35 C60 H60 . . 119.700000 ?
C63 C35 C60 . . 118.6(11) ?
C63 C35 H35 . . 120.700000 ?
C60 C35 H35 . . 120.700000 ?
C35 C63 C116 . . 124.2(11) ?
C35 C63 H63 . . 117.900000 ?
C116 C63 H63 . . 117.900000 ?
C9' N2' C8' . . 108.5(8) ?
C9' N2' C1 . . 124.8(8) ?
C8' N2' C1 . . 125.1(8) ?
C1 C113 C49 . . 117.9(11) ?
C1 C113 C173 . . 123.1(10) ?
C49 C113 C173 . . 119.0(10) ?
C37 C41 H41A . . 109.500000 ?
C37 C41 H41B . . 109.500000 ?
H41A C41 H41B . . 109.500000 ?
C37 C41 H41C . . 109.500000 ?
H41A C41 H41C . . 109.500000 ?
H41B C41 H41C . . 109.500000 ?
C43 C44 H44A . . 109.500000 ?
C43 C44 H44B . . 109.500000 ?
H44A C44 H44B . . 109.500000 ?
C43 C44 H44C . . 109.500000 ?
H44A C44 H44C . . 109.500000 ?
H44B C44 H44C . . 109.500000 ?
C116 C37 C41 . . 110.2(9) ?
C116 C37 C42 . . 109.4(9) ?
C41 C37 C42 . . 109.7(8) ?
C116 C37 H37 . . 109.200000 ?
C41 C37 H37 . . 109.200000 ?
C42 C37 H37 . . 109.200000 ?
C37 C42 H42A . . 109.500000 ?
C37 C42 H42B . . 109.500000 ?
H42A C42 H42B . . 109.500000 ?
C37 C42 H42C . . 109.500000 ?
H42A C42 H42C . . 109.500000 ?
H42B C42 H42C . . 109.500000 ?
C44 C43 C58 . . 108.6(10) ?
C44 C43 C109 . . 112.2(10) ?
C58 C43 C109 . . 109.1(7) ?
C44 C43 H43 . . 109.000000 ?
C58 C43 H43 . . 109.000000 ?
C109 C43 H43 . . 109.000000 ?
C43 C58 H58A . . 109.500000 ?
C43 C58 H58B . . 109.500000 ?
H58A C58 H58B . . 109.500000 ?
C43 C58 H58C . . 109.500000 ?
H58A C58 H58C . . 109.500000 ?
H58B C58 H58C . . 109.500000 ?
C61 C116 C63 . . 114.9(12) ?
C61 C116 C37 . . 122.1(10) ?
C63 C116 C37 . . 123.0(10) ?
C50 C75 C46 . . 119.4(10) ?
C50 C75 H45 . . 120.300000 ?
C46 C75 H45 . . 120.300000 ?
C75 C46 C57 . . 121.6(10) ?
C75 C46 H46 . . 119.200000 ?
C57 C46 H46 . . 119.200000 ?
C46 C57 C56 . . 116.4(10) ?
C46 C57 C59 . . 122.2(9) ?
C56 C57 C59 . . 121.4(8) ?
C55 C56 C57 . . 123.5(9) ?
C55 C56 N1' . . 118.4(8) ?
C57 C56 N1' . . 118.1(8) ?
C56 C55 C50 . . 117.3(9) ?
C56 C55 C67A . . 123.4(9) ?
C50 C55 C67A . . 118.9(10) ?
C75 C50 C55 . . 121.7(10) ?
C75 C50 H50 . . 119.200000 ?
C55 C50 H50 . . 119.200000 ?
C46A C75' C50A . . 119.4(13) ?
C46A C75' H45A . . 120.300000 ?
C50A C75' H45A . . 120.300000 ?
C75' C46A C57A . . 124.5(12) ?
C75' C46A H46A . . 117.800000 ?
C57A C46A H46A . . 117.800000 ?
C75' C50A C55A . . 119.4(13) ?
C75' C50A H50A . . 120.300000 ?
C55A C50A H50A . . 120.300000 ?
C55A C56A C57A . . 124.1(11) ?
C55A C56A N1 . . 119.2(10) ?
C57A C56A N1 . . 116.7(11) ?
C46A C57A C56A . . 113.3(12) ?
C46A C57A C59A . . 124.1(11) ?
C56A C57A C59A . . 122.6(11) ?
C56A C55A C50A . . 119.3(11) ?
C56A C55A C83A . . 124.1(11) ?
C50A C55A C83A . . 116.4(12) ?
C57 C59 C62 . . 113.4(9) ?
C57 C59 C11A . . 111.9(9) ?
C62 C59 C11A . . 108.5(9) ?
C57 C59 H59 . . 107.600000 ?
C62 C59 H59 . . 107.600000 ?
C11A C59 H59 . . 107.600000 ?
C59 C62 H62A . . 109.500000 ?
C59 C62 H62B . . 109.500000 ?
H62A C62 H62B . . 109.500000 ?
C59 C62 H62C . . 109.500000 ?
H62A C62 H62C . . 109.500000 ?
H62B C62 H62C . . 109.500000 ?
C59 C11A H66A . . 109.500000 ?
C59 C11A H66B . . 109.500000 ?
H66A C11A H66B . . 109.500000 ?
C59 C11A H66C . . 109.500000 ?
H66A C11A H66C . . 109.500000 ?
H66B C11A H66C . . 109.500000 ?
C59A C62A H62D . . 109.500000 ?
C59A C62A H62E . . 109.500000 ?
H62D C62A H62E . . 109.500000 ?
C59A C62A H62F . . 109.500000 ?
H62D C62A H62F . . 109.500000 ?
H62E C62A H62F . . 109.500000 ?
C57A C59A C62A . . 113.3(11) ?
C57A C59A C11B . . 115.3(10) ?
C62A C59A C11B . . 107.3(10) ?
C57A C59A H59A . . 106.800000 ?
C62A C59A H59A . . 106.800000 ?
C11B C59A H59A . . 106.800000 ?
C59A C11B H66D . . 109.500000 ?
C59A C11B H66E . . 109.500000 ?
H66D C11B H66E . . 109.500000 ?
C59A C11B H66F . . 109.500000 ?
H66D C11B H66F . . 109.500000 ?
H66E C11B H66F . . 109.500000 ?
C67A C67 H67A . . 109.500000 ?
C67A C67 H67B . . 109.500000 ?
H67A C67 H67B . . 109.500000 ?
C67A C67 H67C . . 109.500000 ?
H67A C67 H67C . . 109.500000 ?
H67B C67 H67C . . 109.500000 ?
C83A C115 H11A . . 109.500000 ?
C83A C115 H11B . . 109.500000 ?
H11A C115 H11B . . 109.500000 ?
C83A C115 H11C . . 109.500000 ?
H11A C115 H11C . . 109.500000 ?
H11B C115 H11C . . 109.500000 ?
C67 C67A C55 . . 112.6(10) ?
C67 C67A C68A . . 112.2(10) ?
C55 C67A C68A . . 110.3(8) ?
C67 C67A H67D . . 107.100000 ?
C55 C67A H67D . . 107.100000 ?
C68A C67A H67D . . 107.100000 ?
C67A C68A H68A . . 109.500000 ?
C67A C68A H68B . . 109.500000 ?
H68A C68A H68B . . 109.500000 ?
C67A C68A H68C . . 109.500000 ?
H68A C68A H68C . . 109.500000 ?
H68B C68A H68C . . 109.500000 ?
C68 C83A C115 . . 111.0(14) ?
C68 C83A C55A . . 115.1(10) ?
C115 C83A C55A . . 110.6(12) ?
C68 C83A H83A . . 106.600000 ?
C115 C83A H83A . . 106.600000 ?
C55A C83A H83A . . 106.600000 ?
C83A C68 H68D . . 109.500000 ?
C83A C68 H68E . . 109.500000 ?
H68D C68 H68E . . 109.500000 ?
C83A C68 H68F . . 109.500000 ?
H68D C68 H68F . . 109.500000 ?
H68E C68 H68F . . 109.500000 ?
C2 C43A C58A . . 112.3(9) ?
C2 C43A C44A . . 113.0(10) ?
C58A C43A C44A . . 108.6(11) ?
C2 C43A H43A . . 107.600000 ?
C58A C43A H43A . . 107.600000 ?
C44A C43A H43A . . 107.600000 ?
C43A C44A H44D . . 109.500000 ?
C43A C44A H44E . . 109.500000 ?
H44D C44A H44E . . 109.500000 ?
C43A C44A H44F . . 109.500000 ?
H44D C44A H44F . . 109.500000 ?
H44E C44A H44F . . 109.500000 ?
C43A C58A H58D . . 109.500000 ?
C43A C58A H58E . . 109.500000 ?
H58D C58A H58E . . 109.500000 ?
C43A C58A H58F . . 109.500000 ?
H58D C58A H58F . . 109.500000 ?
H58E C58A H58F . . 109.500000 ?
C173 C36 H36A . . 109.500000 ?
C173 C36 H36B . . 109.500000 ?
H36A C36 H36B . . 109.500000 ?
C173 C36 H36C . . 109.500000 ?
H36A C36 H36C . . 109.500000 ?
H36B C36 H36C . . 109.500000 ?
C173 C114 H11D . . 109.500000 ?
C173 C114 H11E . . 109.500000 ?
H11D C114 H11E . . 109.500000 ?
C173 C114 H11F . . 109.500000 ?
H11D C114 H11F . . 109.500000 ?
H11E C114 H11F . . 109.500000 ?
C36 C173 C114 . . 114.0(11) ?
C36 C173 C113 . . 110.5(12) ?
C114 C173 C113 . . 110.9(10) ?
C36 C173 H173 . . 107.000000 ?
C114 C173 H173 . . 107.000000 ?
C113 C173 H173 . . 107.000000 ?
C8 S3 Cu1 . . 96.5(7) ?
C7 S1 Cu1 . . 90.6(6) ?
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
Cu1 S3 . 2.134(7) ?
Cu1 S2 . 2.1806(10) ?
Cu1 S1' . 2.260(4) ?
Cu1 S3' . 2.407(8) ?
Cu1 S1 . 2.407(7) ?
Cu2 S5 . 2.1528(10) ?
Cu2 S7 . 2.2530(11) ?
Cu2 S6 . 2.2928(11) ?
S8 C45 . 1.647(4) ?
S2 C14 . 1.738(4) ?
S3' C8' . 1.704(14) ?
S1' C7' . 1.672(16) ?
S4 C9 . 1.667(10) ?
S6 C88 . 1.684(4) ?
S5 C65 . 1.731(3) ?
S7 C94 . 1.677(4) ?
N7 C45 . 1.377(5) ?
N7 C94 . 1.378(5) ?
N7 C69 . 1.457(5) ?
N2 C9 . 1.378(13) ?
N2 C8 . 1.400(13) ?
N2 C61 . 1.418(13) ?
N4 C16 . 1.327(5) ?
N4 C14 . 1.399(4) ?
N4 C38 . 1.451(4) ?
N1 C9 . 1.360(14) ?
N1 C7 . 1.390(12) ?
N1 C56A . 1.444(14) ?
N5 C64 . 1.321(4) ?
N5 C66 . 1.388(4) ?
N5 C96 . 1.443(4) ?
N3 C16 . 1.328(4) ?
N3 C15 . 1.383(4) ?
N3 C26 . 1.458(5) ?
N8 C45 . 1.371(5) ?
N8 C88 . 1.375(5) ?
N8 C82 . 1.438(5) ?
N6 C64 . 1.337(4) ?
N6 C65 . 1.407(4) ?
N6 C93 . 1.446(4) ?
C3 C39 . 1.387(5) ?
C3 C38 . 1.399(6) ?
C3 C51 . 1.510(6) ?
C4 C5 . 1.370(6) ?
C4 C39 . 1.375(6) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.395(5) ?
C5 H5 . 0.950000 ?
C6 C38 . 1.389(6) ?
C6 C53 . 1.502(6) ?
C14 C15 . 1.355(5) ?
C16 H16 . 0.950000 ?
C112 C27 . 1.513(7) ?
C112 C33 . 1.523(6) ?
C112 C40 . 1.552(6) ?
C112 H9 . 1.000000 ?
C10 C28 . 1.354(10) ?
C10 C27 . 1.407(6) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.365(6) ?
C11 C13 . 1.382(6) ?
C11 H11 . 0.950000 ?
C12 C97 . 1.396(5) ?
C12 H12 . 0.950000 ?
C13 C111 . 1.388(5) ?
C13 H13 . 0.950000 ?
C111 C96 . 1.381(5) ?
C111 C104 . 1.519(6) ?
C32 C100 . 1.523(6) ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C66 C65 . 1.358(5) ?
C66 H66 . 0.950000 ?
C17 C78 . 1.549(8) ?
C17 H17A . 0.980000 ?
C17 H17B . 0.980000 ?
C17 H17C . 0.980000 ?
C64 H64 . 0.950000 ?
C19 C100 . 1.527(5) ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C20 C95 . 1.362(5) ?
C20 C21 . 1.389(5) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.382(5) ?
C21 H21 . 0.950000 ?
C22 C93 . 1.400(5) ?
C22 C101 . 1.512(5) ?
C23 C101 . 1.529(5) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 C84 . 1.365(6) ?
C24 C83 . 1.410(6) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.392(7) ?
C25 C29 . 1.417(8) ?
C25 C30 . 1.499(8) ?
C26 C27 . 1.386(7) ?
C28 C29 . 1.340(10) ?
C28 H28 . 0.950000 ?
C29 H29 . 0.950000 ?
C30 C31 . 1.516(8) ?
C30 C34 . 1.543(8) ?
C30 H30 . 1.000000 ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C15 H15 . 0.950000 ?
C33 H33A . 0.980000 ?
C33 H33B . 0.980000 ?
C33 H33C . 0.980000 ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C8 C7 . 1.429(17) ?
C8 S3 . 1.657(18) ?
C7 S1 . 1.660(17) ?
C39 H39 . 0.950000 ?
C40 H40A . 0.980000 ?
C40 H40B . 0.980000 ?
C40 H40C . 0.980000 ?
C51 C52 . 1.515(6) ?
C51 C18 . 1.540(6) ?
C51 H51 . 1.000000 ?
C52 H52A . 0.980000 ?
C52 H52B . 0.980000 ?
C52 H52C . 0.980000 ?
C53 C87 . 1.529(7) ?
C53 C54 . 1.549(6) ?
C53 H53 . 1.000000 ?
C54 H54A . 0.980000 ?
C54 H54B . 0.980000 ?
C54 H54C . 0.980000 ?
C18 H18A . 0.980000 ?
C18 H18B . 0.980000 ?
C18 H18C . 0.980000 ?
C87 H87A . 0.980000 ?
C87 H87B . 0.980000 ?
C87 H87C . 0.980000 ?
C69 C70 . 1.375(7) ?
C69 C74 . 1.400(7) ?
C70 C71 . 1.411(6) ?
C70 C78 . 1.502(7) ?
C71 C72 . 1.363(7) ?
C71 H71 . 0.950000 ?
C72 C73 . 1.364(7) ?
C72 H72 . 0.950000 ?
C73 C74 . 1.377(6) ?
C73 H73 . 0.950000 ?
C74 C80 . 1.511(7) ?
C88 C94 . 1.420(6) ?
C78 C79 . 1.515(7) ?
C78 H78 . 1.000000 ?
C79 H79A . 0.980000 ?
C79 H79B . 0.980000 ?
C79 H79C . 0.980000 ?
C80 C81 . 1.515(7) ?
C80 C76 . 1.517(8) ?
C80 H80 . 1.000000 ?
C81 H81A . 0.980000 ?
C81 H81B . 0.980000 ?
C81 H81C . 0.980000 ?
C82 C83 . 1.371(7) ?
C82 C86 . 1.400(8) ?
C83 C89 . 1.523(7) ?
C84 C85 . 1.375(7) ?
C84 H84 . 0.950000 ?
C85 C86 . 1.398(6) ?
C85 H85 . 0.950000 ?
C86 C91 . 1.520(9) ?
C76 H88A . 0.980000 ?
C76 H88B . 0.980000 ?
C76 H88C . 0.980000 ?
C89 C90 . 1.522(7) ?
C89 C98 . 1.540(7) ?
C89 H89 . 1.000000 ?
C90 H90A . 0.980000 ?
C90 H90B . 0.980000 ?
C90 H90C . 0.980000 ?
C91 C92 . 1.374(9) ?
C91 C99 . 1.486(7) ?
C92 H92A . 0.980000 ?
C92 H92B . 0.980000 ?
C92 H92C . 0.980000 ?
C93 C77 . 1.395(5) ?
C77 C95 . 1.383(5) ?
C77 C100 . 1.520(5) ?
C95 H95 . 0.950000 ?
C96 C97 . 1.381(5) ?
C97 C102 . 1.530(5) ?
C98 H98A . 0.980000 ?
C98 H98B . 0.980000 ?
C98 H98C . 0.980000 ?
C99 H99A . 0.980000 ?
C99 H99B . 0.980000 ?
C99 H99C . 0.980000 ?
C100 H100 . 1.000000 ?
C101 C106 . 1.519(5) ?
C101 H101 . 1.000000 ?
C102 C103 . 1.503(6) ?
C102 C107 . 1.510(6) ?
C102 H102 . 1.000000 ?
C103 H10A . 0.980000 ?
C103 H10B . 0.980000 ?
C103 H10C . 0.980000 ?
C104 C105 . 1.498(6) ?
C104 C108 . 1.518(6) ?
C104 H104 . 1.000000 ?
C105 H10D . 0.980000 ?
C105 H10E . 0.980000 ?
C105 H10F . 0.980000 ?
C106 H10G . 0.980000 ?
C106 H10H . 0.980000 ?
C106 H10I . 0.980000 ?
C107 H10J . 0.980000 ?
C107 H10K . 0.980000 ?
C107 H10L . 0.980000 ?
C108 H10M . 0.980000 ?
C108 H10N . 0.980000 ?
C108 H10O . 0.980000 ?
C8' C7' . 1.376(17) ?
C8' N2' . 1.381(13) ?
C7' N1' . 1.372(13) ?
N1' C9' . 1.386(13) ?
N1' C56 . 1.460(12) ?
C9' N2' . 1.374(12) ?
C9' S4' . 1.660(9) ?
C1 C113 . 1.381(15) ?
C1 N2' . 1.412(12) ?
C1 C2 . 1.418(16) ?
C49 C113 . 1.393(16) ?
C49 C48 . 1.402(17) ?
C49 H49 . 0.950000 ?
C47 C48 . 1.389(14) ?
C47 C2 . 1.400(13) ?
C47 H47 . 0.950000 ?
C2 C43A . 1.490(16) ?
C48 H48 . 0.950000 ?
C61 C116 . 1.402(14) ?
C61 C109 . 1.419(15) ?
C109 C60 . 1.345(15) ?
C109 C43 . 1.549(12) ?
C60 C35 . 1.426(13) ?
C60 H60 . 0.950000 ?
C35 C63 . 1.348(17) ?
C35 H35 . 0.950000 ?
C63 C116 . 1.414(17) ?
C63 H63 . 0.950000 ?
C113 C173 . 1.539(17) ?
C41 C37 . 1.526(14) ?
C41 H41A . 0.980000 ?
C41 H41B . 0.980000 ?
C41 H41C . 0.980000 ?
C44 C43 . 1.509(18) ?
C44 H44A . 0.980000 ?
C44 H44B . 0.980000 ?
C44 H44C . 0.980000 ?
C37 C116 . 1.495(16) ?
C37 C42 . 1.530(15) ?
C37 H37 . 1.000000 ?
C42 H42A . 0.980000 ?
C42 H42B . 0.980000 ?
C42 H42C . 0.980000 ?
C43 C58 . 1.546(12) ?
C43 H43 . 1.000000 ?
C58 H58A . 0.980000 ?
C58 H58B . 0.980000 ?
C58 H58C . 0.980000 ?
C75 C50 . 1.357(14) ?
C75 C46 . 1.386(16) ?
C75 H45 . 0.950000 ?
C46 C57 . 1.393(14) ?
C46 H46 . 0.950000 ?
C57 C56 . 1.402(13) ?
C57 C59 . 1.517(15) ?
C56 C55 . 1.362(14) ?
C55 C50 . 1.403(14) ?
C55 C67A . 1.520(13) ?
C50 H50 . 0.950000 ?
C75' C46A . 1.342(19) ?
C75' C50A . 1.381(16) ?
C75' H45A . 0.950000 ?
C46A C57A . 1.392(18) ?
C46A H46A . 0.950000 ?
C50A C55A . 1.410(16) ?
C50A H50A . 0.950000 ?
C56A C55A . 1.311(16) ?
C56A C57A . 1.443(14) ?
C57A C59A . 1.485(18) ?
C55A C83A . 1.552(17) ?
C59 C62 . 1.541(13) ?
C59 C11A . 1.545(16) ?
C59 H59 . 1.000000 ?
C62 H62A . 0.980000 ?
C62 H62B . 0.980000 ?
C62 H62C . 0.980000 ?
C11A H66A . 0.980000 ?
C11A H66B . 0.980000 ?
C11A H66C . 0.980000 ?
C62A C59A . 1.538(14) ?
C62A H62D . 0.980000 ?
C62A H62E . 0.980000 ?
C62A H62F . 0.980000 ?
C59A C11B . 1.564(17) ?
C59A H59A . 1.000000 ?
C11B H66D . 0.980000 ?
C11B H66E . 0.980000 ?
C11B H66F . 0.980000 ?
C67 C67A . 1.520(19) ?
C67 H67A . 0.980000 ?
C67 H67B . 0.980000 ?
C67 H67C . 0.980000 ?
C115 C83A . 1.52(2) ?
C115 H11A . 0.980000 ?
C115 H11B . 0.980000 ?
C115 H11C . 0.980000 ?
C67A C68A . 1.536(14) ?
C67A H67D . 1.000000 ?
C68A H68A . 0.980000 ?
C68A H68B . 0.980000 ?
C68A H68C . 0.980000 ?
C83A C68 . 1.505(17) ?
C83A H83A . 1.000000 ?
C68 H68D . 0.980000 ?
C68 H68E . 0.980000 ?
C68 H68F . 0.980000 ?
C43A C58A . 1.521(17) ?
C43A C44A . 1.535(17) ?
C43A H43A . 1.000000 ?
C44A H44D . 0.980000 ?
C44A H44E . 0.980000 ?
C44A H44F . 0.980000 ?
C58A H58D . 0.980000 ?
C58A H58E . 0.980000 ?
C58A H58F . 0.980000 ?
C36 C173 . 1.488(18) ?
C36 H36A . 0.980000 ?
C36 H36B . 0.980000 ?
C36 H36C . 0.980000 ?
C114 C173 . 1.526(18) ?
C114 H11D . 0.980000 ?
C114 H11E . 0.980000 ?
C114 H11F . 0.980000 ?
C173 H173 . 1.000000 ?
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
C39 C4 C5 C6 . . . . 0.8(6) ?
C4 C5 C6 C38 . . . . -2.6(5) ?
C4 C5 C6 C53 . . . . 179.3(4) ?
C16 N4 C14 C15 . . . . 0.7(4) ?
C38 N4 C14 C15 . . . . -174.1(4) ?
C16 N4 C14 S2 . . . . -179.4(3) ?
C38 N4 C14 S2 . . . . 5.8(5) ?
Cu1 S2 C14 C15 . . . . -88.4(4) ?
Cu1 S2 C14 N4 . . . . 91.7(3) ?
C14 N4 C16 N3 . . . . -0.6(5) ?
C38 N4 C16 N3 . . . . 174.4(4) ?
C15 N3 C16 N4 . . . . 0.4(5) ?
C26 N3 C16 N4 . . . . 178.9(4) ?
C13 C11 C12 C97 . . . . 0.6(6) ?
C12 C11 C13 C111 . . . . -0.1(6) ?
C11 C13 C111 C96 . . . . -1.7(5) ?
C11 C13 C111 C104 . . . . 179.5(3) ?
C64 N5 C66 C65 . . . . 0.1(4) ?
C96 N5 C66 C65 . . . . -178.8(3) ?
C66 N5 C64 N6 . . . . 0.1(4) ?
C96 N5 C64 N6 . . . . 179.0(3) ?
C65 N6 C64 N5 . . . . -0.2(4) ?
C93 N6 C64 N5 . . . . 177.1(3) ?
C95 C20 C21 C22 . . . . 1.3(5) ?
C20 C21 C22 C93 . . . . -1.3(5) ?
C20 C21 C22 C101 . . . . -179.1(3) ?
C29 C25 C26 C27 . . . . -2.7(6) ?
C30 C25 C26 C27 . . . . 179.3(4) ?
C29 C25 C26 N3 . . . . 176.8(4) ?
C30 C25 C26 N3 . . . . -1.2(6) ?
C16 N3 C26 C27 . . . . 79.6(5) ?
C15 N3 C26 C27 . . . . -102.2(5) ?
C16 N3 C26 C25 . . . . -100.0(5) ?
C15 N3 C26 C25 . . . . 78.3(5) ?
C25 C26 C27 C10 . . . . 3.3(6) ?
N3 C26 C27 C10 . . . . -176.2(3) ?
C25 C26 C27 C112 . . . . -175.8(4) ?
N3 C26 C27 C112 . . . . 4.7(5) ?
C28 C10 C27 C26 . . . . -1.9(6) ?
C28 C10 C27 C112 . . . . 177.2(4) ?
C33 C112 C27 C26 . . . . -92.4(4) ?
C40 C112 C27 C26 . . . . 144.7(4) ?
C33 C112 C27 C10 . . . . 88.6(4) ?
C40 C112 C27 C10 . . . . -34.4(5) ?
C27 C10 C28 C29 . . . . 0.1(8) ?
C10 C28 C29 C25 . . . . 0.5(9) ?
C26 C25 C29 C28 . . . . 0.7(7) ?
C30 C25 C29 C28 . . . . 178.7(5) ?
C26 C25 C30 C31 . . . . 97.1(6) ?
C29 C25 C30 C31 . . . . -80.7(6) ?
C26 C25 C30 C34 . . . . -137.3(4) ?
C29 C25 C30 C34 . . . . 44.9(7) ?
N4 C14 C15 N3 . . . . -0.4(4) ?
S2 C14 C15 N3 . . . . 179.7(3) ?
C16 N3 C15 C14 . . . . 0.0(4) ?
C26 N3 C15 C14 . . . . -178.4(4) ?
C9 N2 C8 C7 . . . . -0.3(11) ?
C61 N2 C8 C7 . . . . -171.0(9) ?
C9 N2 C8 S3 . . . . -179.5(9) ?
C61 N2 C8 S3 . . . . 9.7(15) ?
C9 N1 C7 C8 . . . . 3.4(12) ?
C56A N1 C7 C8 . . . . 172.5(10) ?
C9 N1 C7 S1 . . . . -175.9(9) ?
C56A N1 C7 S1 . . . . -6.8(16) ?
N2 C8 C7 N1 . . . . -1.8(11) ?
S3 C8 C7 N1 . . . . 177.4(9) ?
N2 C8 C7 S1 . . . . 177.5(9) ?
S3 C8 C7 S1 . . . . -3.2(16) ?
C7 N1 C9 N2 . . . . -3.6(12) ?
C56A N1 C9 N2 . . . . -172.9(9) ?
C7 N1 C9 S4 . . . . 177.3(8) ?
C56A N1 C9 S4 . . . . 8.0(17) ?
C8 N2 C9 N1 . . . . 2.3(12) ?
C61 N2 C9 N1 . . . . 172.8(9) ?
C8 N2 C9 S4 . . . . -178.5(8) ?
C61 N2 C9 S4 . . . . -8.0(15) ?
C5 C6 C38 C3 . . . . 2.8(5) ?
C53 C6 C38 C3 . . . . -179.1(3) ?
C5 C6 C38 N4 . . . . -173.8(3) ?
C53 C6 C38 N4 . . . . 4.3(5) ?
C39 C3 C38 C6 . . . . -1.1(5) ?
C51 C3 C38 C6 . . . . 178.9(4) ?
C39 C3 C38 N4 . . . . 175.5(3) ?
C51 C3 C38 N4 . . . . -4.5(5) ?
C16 N4 C38 C6 . . . . 84.0(5) ?
C14 N4 C38 C6 . . . . -101.9(4) ?
C16 N4 C38 C3 . . . . -92.8(4) ?
C14 N4 C38 C3 . . . . 81.2(5) ?
C5 C4 C39 C3 . . . . 1.1(6) ?
C38 C3 C39 C4 . . . . -0.9(5) ?
C51 C3 C39 C4 . . . . 179.1(4) ?
C39 C3 C51 C52 . . . . 65.8(5) ?
C38 C3 C51 C52 . . . . -114.3(4) ?
C39 C3 C51 C18 . . . . -58.6(5) ?
C38 C3 C51 C18 . . . . 121.3(4) ?
C38 C6 C53 C87 . . . . 129.3(4) ?
C5 C6 C53 C87 . . . . -52.7(5) ?
C38 C6 C53 C54 . . . . -107.4(4) ?
C5 C6 C53 C54 . . . . 70.6(5) ?
C45 N7 C69 C70 . . . . -83.9(6) ?
C94 N7 C69 C70 . . . . 104.2(6) ?
C45 N7 C69 C74 . . . . 96.4(6) ?
C94 N7 C69 C74 . . . . -75.5(6) ?
C74 C69 C70 C71 . . . . 1.4(6) ?
N7 C69 C70 C71 . . . . -178.3(3) ?
C74 C69 C70 C78 . . . . -179.6(4) ?
N7 C69 C70 C78 . . . . 0.7(6) ?
C69 C70 C71 C72 . . . . 0.0(6) ?
C78 C70 C71 C72 . . . . -179.0(4) ?
C70 C71 C72 C73 . . . . -0.8(6) ?
C71 C72 C73 C74 . . . . 0.2(6) ?
C72 C73 C74 C69 . . . . 1.1(6) ?
C72 C73 C74 C80 . . . . -177.6(4) ?
C70 C69 C74 C73 . . . . -1.9(6) ?
N7 C69 C74 C73 . . . . 177.7(3) ?
C70 C69 C74 C80 . . . . 176.7(4) ?
N7 C69 C74 C80 . . . . -3.7(6) ?
C88 N8 C45 N7 . . . . 2.8(6) ?
C82 N8 C45 N7 . . . . 176.1(5) ?
C88 N8 C45 S8 . . . . -177.5(5) ?
C82 N8 C45 S8 . . . . -4.2(8) ?
C94 N7 C45 N8 . . . . -2.5(6) ?
C69 N7 C45 N8 . . . . -175.2(5) ?
C94 N7 C45 S8 . . . . 177.8(5) ?
C69 N7 C45 S8 . . . . 5.1(9) ?
C45 N8 C88 C94 . . . . -2.0(7) ?
C82 N8 C88 C94 . . . . -175.1(6) ?
C45 N8 C88 S6 . . . . 175.6(5) ?
C82 N8 C88 S6 . . . . 2.6(9) ?
Cu2 S6 C88 N8 . . . . -180.0(5) ?
Cu2 S6 C88 C94 . . . . -2.8(6) ?
C45 N7 C94 C88 . . . . 1.3(7) ?
C69 N7 C94 C88 . . . . 174.2(5) ?
C45 N7 C94 S7 . . . . 179.8(5) ?
C69 N7 C94 S7 . . . . -7.4(9) ?
N8 C88 C94 N7 . . . . 0.4(7) ?
S6 C88 C94 N7 . . . . -177.2(5) ?
N8 C88 C94 S7 . . . . -178.0(5) ?
S6 C88 C94 S7 . . . . 4.3(9) ?
Cu2 S7 C94 N7 . . . . 179.2(5) ?
Cu2 S7 C94 C88 . . . . -2.6(6) ?
C69 C70 C78 C79 . . . . -99.8(5) ?
C71 C70 C78 C79 . . . . 79.1(6) ?
C69 C70 C78 C17 . . . . 136.0(5) ?
C71 C70 C78 C17 . . . . -45.1(6) ?
C73 C74 C80 C81 . . . . 74.8(5) ?
C69 C74 C80 C81 . . . . -103.8(5) ?
C73 C74 C80 C76 . . . . -50.6(6) ?
C69 C74 C80 C76 . . . . 130.9(5) ?
C45 N8 C82 C83 . . . . -79.6(6) ?
C88 N8 C82 C83 . . . . 92.7(6) ?
C45 N8 C82 C86 . . . . 99.6(6) ?
C88 N8 C82 C86 . . . . -88.1(7) ?
C86 C82 C83 C24 . . . . -2.9(6) ?
N8 C82 C83 C24 . . . . 176.3(3) ?
C86 C82 C83 C89 . . . . 176.7(4) ?
N8 C82 C83 C89 . . . . -4.1(5) ?
C84 C24 C83 C82 . . . . -0.4(6) ?
C84 C24 C83 C89 . . . . 180.0(3) ?
C83 C24 C84 C85 . . . . 2.1(6) ?
C24 C84 C85 C86 . . . . -0.6(6) ?
C84 C85 C86 C82 . . . . -2.4(6) ?
C84 C85 C86 C91 . . . . 178.2(4) ?
C83 C82 C86 C85 . . . . 4.2(6) ?
N8 C82 C86 C85 . . . . -174.9(3) ?
C83 C82 C86 C91 . . . . -176.4(5) ?
N8 C82 C86 C91 . . . . 4.4(7) ?
N5 C66 C65 N6 . . . . -0.2(4) ?
N5 C66 C65 S5 . . . . 179.2(3) ?
C64 N6 C65 C66 . . . . 0.3(4) ?
C93 N6 C65 C66 . . . . -177.0(3) ?
C64 N6 C65 S5 . . . . -179.2(3) ?
C93 N6 C65 S5 . . . . 3.5(5) ?
Cu2 S5 C65 C66 . . . . -7.2(4) ?
Cu2 S5 C65 N6 . . . . 172.1(2) ?
C82 C83 C89 C90 . . . . 119.8(5) ?
C24 C83 C89 C90 . . . . -60.5(5) ?
C82 C83 C89 C98 . . . . -114.0(5) ?
C24 C83 C89 C98 . . . . 65.6(5) ?
C85 C86 C91 C92 . . . . 119.4(9) ?
C82 C86 C91 C92 . . . . -60.0(12) ?
C85 C86 C91 C99 . . . . -73.6(8) ?
C82 C86 C91 C99 . . . . 107.0(6) ?
C21 C22 C93 C77 . . . . 0.3(5) ?
C101 C22 C93 C77 . . . . 178.1(3) ?
C21 C22 C93 N6 . . . . 179.7(3) ?
C101 C22 C93 N6 . . . . -2.5(4) ?
C64 N6 C93 C77 . . . . -78.3(4) ?
C65 N6 C93 C77 . . . . 98.6(4) ?
C64 N6 C93 C22 . . . . 102.3(4) ?
C65 N6 C93 C22 . . . . -80.8(4) ?
C22 C93 C77 C95 . . . . 0.7(5) ?
N6 C93 C77 C95 . . . . -178.7(3) ?
C22 C93 C77 C100 . . . . -179.1(3) ?
N6 C93 C77 C100 . . . . 1.5(5) ?
C21 C20 C95 C77 . . . . -0.2(5) ?
C93 C77 C95 C20 . . . . -0.7(5) ?
C100 C77 C95 C20 . . . . 179.1(3) ?
C13 C111 C96 C97 . . . . 3.3(5) ?
C104 C111 C96 C97 . . . . -178.0(3) ?
C13 C111 C96 N5 . . . . -177.7(3) ?
C104 C111 C96 N5 . . . . 1.1(5) ?
C64 N5 C96 C111 . . . . 87.9(4) ?
C66 N5 C96 C111 . . . . -93.4(4) ?
C64 N5 C96 C97 . . . . -93.0(4) ?
C66 N5 C96 C97 . . . . 85.7(4) ?
C111 C96 C97 C12 . . . . -2.8(5) ?
N5 C96 C97 C12 . . . . 178.2(3) ?
C111 C96 C97 C102 . . . . 176.3(3) ?
N5 C96 C97 C102 . . . . -2.7(5) ?
C11 C12 C97 C96 . . . . 0.7(5) ?
C11 C12 C97 C102 . . . . -178.4(3) ?
C95 C77 C100 C32 . . . . 60.0(4) ?
C93 C77 C100 C32 . . . . -120.2(4) ?
C95 C77 C100 C19 . . . . -64.7(4) ?
C93 C77 C100 C19 . . . . 115.2(4) ?
C21 C22 C101 C106 . . . . -31.2(5) ?
C93 C22 C101 C106 . . . . 151.1(3) ?
C21 C22 C101 C23 . . . . 94.6(4) ?
C93 C22 C101 C23 . . . . -83.1(4) ?
C96 C97 C102 C103 . . . . 114.4(4) ?
C12 C97 C102 C103 . . . . -66.6(5) ?
C96 C97 C102 C107 . . . . -119.8(5) ?
C12 C97 C102 C107 . . . . 59.3(6) ?
C96 C111 C104 C105 . . . . -105.3(4) ?
C13 C111 C104 C105 . . . . 73.4(5) ?
C96 C111 C104 C108 . . . . 129.5(4) ?
C13 C111 C104 C108 . . . . -51.8(5) ?
Cu1 S3' C8' C7' . . . . 2.9(12) ?
Cu1 S3' C8' N2' . . . . -177.3(9) ?
N2' C8' C7' N1' . . . . -2.3(12) ?
S3' C8' C7' N1' . . . . 177.5(10) ?
N2' C8' C7' S1' . . . . 177.9(9) ?
S3' C8' C7' S1' . . . . -2.3(17) ?
Cu1 S1' C7' N1' . . . . -179.8(9) ?
Cu1 S1' C7' C8' . . . . -0.2(11) ?
C8' C7' N1' C9' . . . . 4.2(12) ?
S1' C7' N1' C9' . . . . -176.0(9) ?
C8' C7' N1' C56 . . . . 174.8(9) ?
S1' C7' N1' C56 . . . . -5.4(15) ?
C7' N1' C9' N2' . . . . -4.4(11) ?
C56 N1' C9' N2' . . . . -174.8(8) ?
C7' N1' C9' S4' . . . . 176.0(8) ?
C56 N1' C9' S4' . . . . 5.6(14) ?
C48 C47 C2 C1 . . . . -2.5(15) ?
C48 C47 C2 C43A . . . . -179.5(10) ?
C113 C1 C2 C47 . . . . 0.8(15) ?
N2' C1 C2 C47 . . . . -179.7(9) ?
C113 C1 C2 C43A . . . . 177.6(10) ?
N2' C1 C2 C43A . . . . -2.8(15) ?
C2 C47 C48 C49 . . . . 2.1(17) ?
C113 C49 C48 C47 . . . . 0.2(19) ?
C9 N2 C61 C116 . . . . -88.5(11) ?
C8 N2 C61 C116 . . . . 80.9(13) ?
C9 N2 C61 C109 . . . . 94.4(13) ?
C8 N2 C61 C109 . . . . -96.3(11) ?
C116 C61 C109 C60 . . . . 2.0(15) ?
N2 C61 C109 C60 . . . . 179.0(9) ?
C116 C61 C109 C43 . . . . -179.7(9) ?
N2 C61 C109 C43 . . . . -2.7(14) ?
C61 C109 C60 C35 . . . . -2.3(15) ?
C43 C109 C60 C35 . . . . 179.4(9) ?
C109 C60 C35 C63 . . . . 2.1(16) ?
C60 C35 C63 C116 . . . . -1.7(17) ?
N1' C9' N2' C8' . . . . 2.9(11) ?
S4' C9' N2' C8' . . . . -177.5(8) ?
N1' C9' N2' C1 . . . . 169.4(9) ?
S4' C9' N2' C1 . . . . -11.0(15) ?
C7' C8' N2' C9' . . . . -0.4(12) ?
S3' C8' N2' C9' . . . . 179.8(9) ?
C7' C8' N2' C1 . . . . -166.8(10) ?
S3' C8' N2' C1 . . . . 13.4(16) ?
C113 C1 N2' C9' . . . . -86.4(12) ?
C2 C1 N2' C9' . . . . 94.0(12) ?
C113 C1 N2' C8' . . . . 77.9(14) ?
C2 C1 N2' C8' . . . . -101.7(12) ?
N2' C1 C113 C49 . . . . -178.2(9) ?
C2 C1 C113 C49 . . . . 1.3(16) ?
N2' C1 C113 C173 . . . . 1.3(15) ?
C2 C1 C113 C173 . . . . -179.1(10) ?
C48 C49 C113 C1 . . . . -1.8(17) ?
C48 C49 C113 C173 . . . . 178.6(11) ?
C60 C109 C43 C44 . . . . -54.9(12) ?
C61 C109 C43 C44 . . . . 126.7(11) ?
C60 C109 C43 C58 . . . . 65.4(15) ?
C61 C109 C43 C58 . . . . -112.9(12) ?
N2 C61 C116 C63 . . . . -178.5(9) ?
C109 C61 C116 C63 . . . . -1.5(14) ?
N2 C61 C116 C37 . . . . 2.4(14) ?
C109 C61 C116 C37 . . . . 179.5(9) ?
C35 C63 C116 C61 . . . . 1.4(16) ?
C35 C63 C116 C37 . . . . -179.6(10) ?
C41 C37 C116 C61 . . . . -129.6(10) ?
C42 C37 C116 C61 . . . . 109.7(11) ?
C41 C37 C116 C63 . . . . 51.3(14) ?
C42 C37 C116 C63 . . . . -69.3(12) ?
C50 C75 C46 C57 . . . . 1.5(16) ?
C75 C46 C57 C56 . . . . -1.3(14) ?
C75 C46 C57 C59 . . . . -177.5(10) ?
C46 C57 C56 C55 . . . . 3.1(14) ?
C59 C57 C56 C55 . . . . 179.4(10) ?
C46 C57 C56 N1' . . . . -175.2(8) ?
C59 C57 C56 N1' . . . . 1.1(14) ?
C7' N1' C56 C55 . . . . -93.5(12) ?
C9' N1' C56 C55 . . . . 75.7(13) ?
C7' N1' C56 C57 . . . . 84.9(12) ?
C9' N1' C56 C57 . . . . -105.9(11) ?
C57 C56 C55 C50 . . . . -5.0(15) ?
N1' C56 C55 C50 . . . . 173.3(8) ?
C57 C56 C55 C67A . . . . -177.4(9) ?
N1' C56 C55 C67A . . . . 0.9(15) ?
C46 C75 C50 C55 . . . . -3.5(16) ?
C56 C55 C50 C75 . . . . 5.1(15) ?
C67A C55 C50 C75 . . . . 177.9(9) ?
C50A C75' C46A C57A . . . . -5.(2) ?
C46A C75' C50A C55A . . . . 2.(2) ?
C9 N1 C56A C55A . . . . 72.3(15) ?
C7 N1 C56A C55A . . . . -95.5(13) ?
C9 N1 C56A C57A . . . . -106.8(11) ?
C7 N1 C56A C57A . . . . 85.4(13) ?
C75' C46A C57A C56A . . . . 3.1(19) ?
C75' C46A C57A C59A . . . . -175.7(12) ?
C55A C56A C57A C46A . . . . 0.6(17) ?
N1 C56A C57A C46A . . . . 179.6(10) ?
C55A C56A C57A C59A . . . . 179.4(11) ?
N1 C56A C57A C59A . . . . -1.6(15) ?
C57A C56A C55A C50A . . . . -2.6(19) ?
N1 C56A C55A C50A . . . . 178.5(11) ?
C57A C56A C55A C83A . . . . -177.1(11) ?
N1 C56A C55A C83A . . . . 3.9(19) ?
C75' C50A C55A C56A . . . . 1.(2) ?
C75' C50A C55A C83A . . . . 176.0(12) ?
C46 C57 C59 C62 . . . . 14.7(14) ?
C56 C57 C59 C62 . . . . -161.4(9) ?
C46 C57 C59 C11A . . . . -108.4(11) ?
C56 C57 C59 C11A . . . . 75.5(11) ?
C46A C57A C59A C62A . . . . 19.8(15) ?
C56A C57A C59A C62A . . . . -158.8(9) ?
C46A C57A C59A C11B . . . . -104.3(14) ?
C56A C57A C59A C11B . . . . 77.0(13) ?
C56 C55 C67A C67 . . . . 112.0(13) ?
C50 C55 C67A C67 . . . . -60.3(13) ?
C56 C55 C67A C68A . . . . -121.8(11) ?
C50 C55 C67A C68A . . . . 65.9(13) ?
C56A C55A C83A C68 . . . . -129.3(15) ?
C50A C55A C83A C68 . . . . 56.(2) ?
C56A C55A C83A C115 . . . . 103.9(16) ?
C50A C55A C83A C115 . . . . -70.7(14) ?
C47 C2 C43A C58A . . . . 68.2(14) ?
C1 C2 C43A C58A . . . . -108.6(12) ?
C47 C2 C43A C44A . . . . -55.1(13) ?
C1 C2 C43A C44A . . . . 128.1(11) ?
C1 C113 C173 C36 . . . . 106.5(12) ?
C49 C113 C173 C36 . . . . -74.0(14) ?
C1 C113 C173 C114 . . . . -126.1(12) ?
C49 C113 C173 C114 . . . . 53.4(14) ?
N2 C8 S3 Cu1 . . . . 176.8(9) ?
C7 C8 S3 Cu1 . . . . -2.3(11) ?
N1 C7 S1 Cu1 . . . . -175.0(9) ?
C8 C7 S1 Cu1 . . . . 5.8(11) ?
