#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311068.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_4311068
loop_
_publ_author_name
'Eric C. Brown'
'Nermeen W. Aboelella'
'Anne M. Reynolds'
'Gabriel Aullón'
'Santiago Alvarez'
'William B. Tolman'
_publ_section_title
;
 A New Class of (μ-η2:η2-Disulfido)dicopper Complexes: Synthesis,
 Characterization, and Disulfido Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3335
_journal_page_last               3337
_journal_paper_doi               10.1021/ic049811k
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'Eric C. Brown'
_chemical_formula_moiety         'C100 H132 Cu4 N8 S4, C5 H12'
_chemical_formula_sum            'C105 H144 Cu4 N8 S4'
_chemical_formula_weight         1900.68
_chemical_name_common            03114
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.767(3)
_cell_angle_beta                 87.384(3)
_cell_angle_gamma                85.894(4)
_cell_formula_units_Z            2
_cell_length_a                   14.292(3)
_cell_length_b                   15.018(3)
_cell_length_c                   23.592(5)
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.48
_cell_volume                     5038.3(18)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49675
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.770345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         17769
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                9315
_reflns_number_total             17769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049811ksi20040213_045832_5.cif
_cod_data_source_block           03114m
_cod_original_cell_volume        5038.1(17)
_cod_database_code               4311068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07823(4) 0.76832(4) 0.32410(2) 0.04190(17) Uani 1 1 d . . .
S1 S 0.20607(9) 0.67558(8) 0.31428(5) 0.0446(3) Uani 1 1 d . . .
N1 N 0.0783(3) 0.7313(2) 0.41136(16) 0.0387(9) Uani 1 1 d . . .
C1 C 0.1338(4) 0.6657(3) 0.4282(2) 0.0418(12) Uani 1 1 d . . .
Cu2 Cu 0.08274(4) 0.87184(4) 0.22887(2) 0.04256(17) Uani 1 1 d . . .
S2 S -0.04009(9) 0.85302(8) 0.28802(5) 0.0437(3) Uani 1 1 d . B .
N2 N 0.0651(3) 1.0084(2) 0.24446(17) 0.0421(10) Uani 1 1 d . . .
C2 C 0.1319(4) 0.6251(4) 0.4881(2) 0.0521(14) Uani 1 1 d . . .
H2A H 0.0849 0.6589 0.5114 0.078 Uiso 1 1 calc R . .
H2B H 0.1939 0.6273 0.5039 0.078 Uiso 1 1 calc R . .
H2C H 0.1157 0.5628 0.4879 0.078 Uiso 1 1 calc R . .
C3 C 0.2041(3) 0.6223(3) 0.38659(19) 0.0434(12) Uani 1 1 d . . .
H3A H 0.1875 0.5593 0.3836 0.052 Uiso 1 1 calc R . .
Cu4 Cu 0.10008(4) 0.61915(4) 0.26501(2) 0.04320(17) Uani 1 1 d . . .
S3 S 0.20565(9) 0.81649(9) 0.18017(5) 0.0456(3) Uani 1 1 d . . .
N4 N 0.0975(3) 0.4837(3) 0.25071(18) 0.0441(10) Uani 1 1 d . . .
Cu3 Cu 0.09734(4) 0.72150(4) 0.16778(2) 0.04347(17) Uani 1 1 d . . .
S4 S -0.01618(9) 0.64328(8) 0.20592(5) 0.0441(3) Uani 1 1 d . . .
N3 N 0.1005(3) 0.7639(3) 0.08148(16) 0.0434(10) Uani 1 1 d . . .
C4 C 0.3039(4) 0.6191(3) 0.4058(2) 0.0468(13) Uani 1 1 d . A .
N5 N -0.1494(3) 0.4667(3) 0.23210(18) 0.0477(11) Uani 1 1 d . . .
C5 C 0.3699(4) 0.5477(4) 0.3816(2) 0.0622(16) Uani 1 1 d . . .
H5A H 0.4325 0.5517 0.3961 0.093 Uiso 1 1 calc R . .
H5B H 0.3730 0.5557 0.3401 0.093 Uiso 1 1 calc R . .
H5C H 0.3473 0.4889 0.3929 0.093 Uiso 1 1 calc R . .
N6 N 0.3245(3) 0.6797(3) 0.43827(18) 0.0493(11) Uani 1 1 d D . .
N7 N 0.3415(3) 0.8128(3) 0.0565(2) 0.0641(13) Uani 1 1 d . . .
N8 N -0.1865(3) 1.0512(3) 0.28503(18) 0.0477(11) Uani 1 1 d D . .
C6 C 0.4173(3) 0.6916(5) 0.4557(4) 0.055(2) Uani 0.820(10) 1 d PGD A 1
C7 C 0.4399(4) 0.6617(5) 0.5105(3) 0.0622(19) Uani 0.820(10) 1 d PGD A 1
C8 C 0.5297(5) 0.6701(7) 0.5291(3) 0.076(3) Uani 0.820(10) 1 d PGD A 1
H8A H 0.5451 0.6497 0.5666 0.091 Uiso 0.820(10) 1 calc PR A 1
C9 C 0.5968(4) 0.7082(8) 0.4927(4) 0.100(4) Uani 0.820(10) 1 d PGD A 1
H9A H 0.6581 0.7140 0.5054 0.119 Uiso 0.820(10) 1 calc PR A 1
C10 C 0.5742(4) 0.7381(6) 0.4379(4) 0.096(3) Uani 0.820(10) 1 d PGD A 1
H10A H 0.6201 0.7642 0.4130 0.115 Uiso 0.820(10) 1 calc PR A 1
C11 C 0.4844(5) 0.7297(4) 0.4194(3) 0.080(3) Uani 0.820(10) 1 d PGD A 1
C12 C 0.4537(7) 0.7613(6) 0.3599(4) 0.114(4) Uani 0.820(10) 1 d PDU A 1
H12A H 0.4598 0.7102 0.3349 0.137 Uiso 0.820(10) 1 calc PR A 1
H12B H 0.3869 0.7836 0.3620 0.137 Uiso 0.820(10) 1 calc PR A 1
C13 C 0.5121(7) 0.8346(6) 0.3344(4) 0.127(4) Uani 0.820(10) 1 d PDU A 1
H13A H 0.4926 0.8513 0.2957 0.190 Uiso 0.820(10) 1 calc PR A 1
H13B H 0.5785 0.8133 0.3333 0.190 Uiso 0.820(10) 1 calc PR A 1
H13C H 0.5029 0.8869 0.3576 0.190 Uiso 0.820(10) 1 calc PR A 1
C14 C 0.3727(12) 0.6192(8) 0.5527(7) 0.066(3) Uani 0.820(10) 1 d PD A 1
H14A H 0.3945 0.6250 0.5915 0.079 Uiso 0.820(10) 1 calc PR A 1
H14B H 0.3103 0.6520 0.5501 0.079 Uiso 0.820(10) 1 calc PR A 1
C15 C 0.3626(5) 0.5224(7) 0.5440(5) 0.060(3) Uani 0.820(10) 1 d PD A 1
H15A H 0.3135 0.5002 0.5704 0.090 Uiso 0.820(10) 1 calc PR A 1
H15B H 0.4223 0.4881 0.5511 0.090 Uiso 0.820(10) 1 calc PR A 1
H15C H 0.3454 0.5154 0.5049 0.090 Uiso 0.820(10) 1 calc PR A 1
C6' C 0.4226(9) 0.676(2) 0.448(2) 0.055(2) Uani 0.180(10) 1 d PGD A 2
C7' C 0.4571(18) 0.663(2) 0.5024(17) 0.0622(19) Uani 0.180(10) 1 d PGD A 2
C8' C 0.547(3) 0.686(3) 0.5123(15) 0.076(3) Uani 0.180(10) 1 d PGD A 2
H8'A H 0.5710 0.6772 0.5493 0.091 Uiso 0.180(10) 1 calc PR A 2
C9' C 0.603(2) 0.721(4) 0.4679(19) 0.100(4) Uani 0.180(10) 1 d PGD A 2
H9'A H 0.6648 0.7367 0.4746 0.119 Uiso 0.180(10) 1 calc PR A 2
C10' C 0.569(2) 0.734(3) 0.4137(16) 0.096(3) Uani 0.180(10) 1 d PGD A 2
H10B H 0.6066 0.7580 0.3834 0.115 Uiso 0.180(10) 1 calc PR A 2
C11' C 0.478(2) 0.7112(19) 0.4038(15) 0.080(3) Uani 0.180(10) 1 d PGD A 2
C12' C 0.478(4) 0.738(3) 0.3408(16) 0.114(4) Uani 0.180(10) 1 d PDU A 2
H12C H 0.5430 0.7447 0.3259 0.137 Uiso 0.180(10) 1 calc PR A 2
H12D H 0.4517 0.6901 0.3202 0.137 Uiso 0.180(10) 1 calc PR A 2
C13' C 0.419(3) 0.824(3) 0.3317(16) 0.127(4) Uani 0.180(10) 1 d PDU A 2
H13D H 0.3932 0.8273 0.2939 0.190 Uiso 0.180(10) 1 calc PR A 2
H13E H 0.4585 0.8748 0.3346 0.190 Uiso 0.180(10) 1 calc PR A 2
H13F H 0.3679 0.8278 0.3606 0.190 Uiso 0.180(10) 1 calc PR A 2
C14' C 0.382(5) 0.625(3) 0.541(4) 0.066(3) Uani 0.180(10) 1 d PD A 2
H14C H 0.3858 0.6466 0.5797 0.079 Uiso 0.180(10) 1 calc PR A 2
H14D H 0.3194 0.6448 0.5269 0.079 Uiso 0.180(10) 1 calc PR A 2
C15' C 0.393(3) 0.524(3) 0.544(3) 0.060(3) Uani 0.180(10) 1 d PD A 2
H15D H 0.3499 0.5005 0.5741 0.090 Uiso 0.180(10) 1 calc PR A 2
H15E H 0.4576 0.5042 0.5530 0.090 Uiso 0.180(10) 1 calc PR A 2
H15F H 0.3780 0.5019 0.5076 0.090 Uiso 0.180(10) 1 calc PR A 2
C16 C 0.0148(4) 0.7750(3) 0.4512(2) 0.0424(12) Uani 1 1 d . . .
C17 C -0.0803(4) 0.7576(3) 0.4539(2) 0.0451(13) Uani 1 1 d . . .
C18 C -0.1397(4) 0.8038(4) 0.4926(2) 0.0544(14) Uani 1 1 d . . .
H18A H -0.2043 0.7924 0.4960 0.065 Uiso 1 1 calc R . .
C19 C -0.1057(4) 0.8660(4) 0.5259(2) 0.0600(16) Uani 1 1 d . . .
H19A H -0.1468 0.8957 0.5526 0.072 Uiso 1 1 calc R . .
C20 C -0.0129(4) 0.8852(4) 0.5207(2) 0.0586(15) Uani 1 1 d . . .
H20A H 0.0085 0.9294 0.5433 0.070 Uiso 1 1 calc R . .
C21 C 0.0500(4) 0.8418(3) 0.4835(2) 0.0477(13) Uani 1 1 d . . .
C22 C 0.1507(4) 0.8669(4) 0.4761(2) 0.0607(16) Uani 1 1 d . . .
H22A H 0.1930 0.8122 0.4813 0.073 Uiso 1 1 calc R . .
H22B H 0.1631 0.9073 0.5062 0.073 Uiso 1 1 calc R . .
C23 C 0.1738(4) 0.9127(4) 0.4183(2) 0.0679(17) Uani 1 1 d . . .
H23A H 0.2396 0.9274 0.4163 0.102 Uiso 1 1 calc R . .
H23B H 0.1331 0.9677 0.4131 0.102 Uiso 1 1 calc R . .
H23C H 0.1635 0.8725 0.3882 0.102 Uiso 1 1 calc R . .
C24 C -0.1173(4) 0.6892(3) 0.4187(2) 0.0499(13) Uani 1 1 d . . .
H24A H -0.0759 0.6823 0.3842 0.060 Uiso 1 1 calc R . .
H24B H -0.1805 0.7110 0.4064 0.060 Uiso 1 1 calc R . .
C25 C -0.1236(4) 0.5987(4) 0.4496(3) 0.0703(18) Uani 1 1 d . . .
H25A H -0.1482 0.5572 0.4243 0.106 Uiso 1 1 calc R . .
H25B H -0.1656 0.6045 0.4834 0.106 Uiso 1 1 calc R . .
H25C H -0.0610 0.5758 0.4611 0.106 Uiso 1 1 calc R . .
C26 C 0.0083(4) 1.0342(3) 0.2847(2) 0.0436(12) Uani 1 1 d . B .
C27 C 0.0004(4) 1.1273(3) 0.3059(2) 0.0536(14) Uani 1 1 d . . .
H27A H 0.0399 1.1656 0.2815 0.080 Uiso 1 1 calc R . .
H27B H 0.0212 1.1254 0.3450 0.080 Uiso 1 1 calc R . .
H27C H -0.0651 1.1514 0.3050 0.080 Uiso 1 1 calc R . .
C28 C -0.0489(3) 0.9652(3) 0.3174(2) 0.0471(13) Uani 1 1 d . . .
H28A H -0.0266 0.9585 0.3570 0.057 Uiso 1 1 calc R B .
C29 C -0.1533(4) 0.9928(3) 0.3208(2) 0.0454(13) Uani 1 1 d . B .
C30 C -0.2096(4) 0.9433(4) 0.3674(2) 0.0617(16) Uani 1 1 d . . .
H30A H -0.2759 0.9649 0.3662 0.093 Uiso 1 1 calc R B .
H30B H -0.1857 0.9541 0.4045 0.093 Uiso 1 1 calc R . .
H30C H -0.2034 0.8790 0.3614 0.093 Uiso 1 1 calc R . .
C31 C -0.2845(4) 1.0804(8) 0.2906(5) 0.045(2) Uani 0.479(6) 1 d PGD B 1
C32 C -0.3325(12) 1.0466(8) 0.2475(5) 0.064(3) Uani 0.479(6) 1 d PGD B 1
C33 C -0.4276(12) 1.0703(14) 0.2420(8) 0.083(5) Uani 0.479(6) 1 d PGD B 1
H33A H -0.4604 1.0471 0.2126 0.100 Uiso 0.479(6) 1 calc PR B 1
C34 C -0.4746(5) 1.1279(16) 0.2795(11) 0.101(3) Uani 0.479(6) 1 d PGD B 1
H34A H -0.5396 1.1441 0.2757 0.121 Uiso 0.479(6) 1 calc PR B 1
C35 C -0.4266(10) 1.1617(11) 0.3226(8) 0.087(5) Uani 0.479(6) 1 d PGD B 1
H35A H -0.4588 1.2011 0.3482 0.105 Uiso 0.479(6) 1 calc PR B 1
C36 C -0.3315(10) 1.1380(9) 0.3281(4) 0.058(3) Uani 0.479(6) 1 d PGD B 1
C37 C -0.2746(10) 1.1705(8) 0.3743(6) 0.078(4) Uani 0.479(6) 1 d PD B 1
H37A H -0.2267 1.1233 0.3865 0.094 Uiso 0.479(6) 1 calc PR B 1
H37B H -0.3160 1.1858 0.4077 0.094 Uiso 0.479(6) 1 calc PR B 1
C38 C -0.2268(10) 1.2537(8) 0.3500(6) 0.090(4) Uani 0.479(6) 1 d PD B 1
H38A H -0.1902 1.2769 0.3793 0.135 Uiso 0.479(6) 1 calc PR B 1
H38B H -0.2748 1.2997 0.3376 0.135 Uiso 0.479(6) 1 calc PR B 1
H38C H -0.1851 1.2377 0.3175 0.135 Uiso 0.479(6) 1 calc PR B 1
C39 C -0.2895(11) 0.9846(8) 0.2031(6) 0.097(4) Uani 0.479(6) 1 d PDU B 1
H39A H -0.3058 1.0106 0.1649 0.117 Uiso 0.479(6) 1 calc PR B 1
H39B H -0.2203 0.9820 0.2050 0.117 Uiso 0.479(6) 1 calc PR B 1
C40 C -0.3201(16) 0.8934(8) 0.2093(9) 0.129(5) Uani 0.479(6) 1 d PDU B 1
H40A H -0.2874 0.8571 0.1803 0.193 Uiso 0.479(6) 1 calc PR B 1
H40B H -0.3880 0.8948 0.2045 0.193 Uiso 0.479(6) 1 calc PR B 1
H40C H -0.3055 0.8674 0.2472 0.193 Uiso 0.479(6) 1 calc PR B 1
C31' C -0.2844(4) 1.0724(7) 0.2779(5) 0.045(2) Uani 0.521(6) 1 d PGD B 2
C32' C -0.3458(10) 1.0214(6) 0.2518(5) 0.064(3) Uani 0.521(6) 1 d PGD B 2
C33' C -0.4412(9) 1.0471(12) 0.2524(8) 0.083(5) Uani 0.521(6) 1 d PGD B 2
H33B H -0.4831 1.0122 0.2346 0.100 Uiso 0.521(6) 1 calc PR B 2
C34' C -0.4752(5) 1.1239(14) 0.2790(11) 0.101(3) Uani 0.521(6) 1 d PGD B 2
H34B H -0.5404 1.1415 0.2793 0.121 Uiso 0.521(6) 1 calc PR B 2
C35' C -0.4138(10) 1.1749(9) 0.3050(8) 0.087(5) Uani 0.521(6) 1 d PGD B 2
H35B H -0.4371 1.2273 0.3232 0.105 Uiso 0.521(6) 1 calc PR B 2
C36' C -0.3184(9) 1.1491(8) 0.3045(4) 0.058(3) Uani 0.521(6) 1 d PGD B 2
C37' C -0.2618(9) 1.2138(7) 0.3327(4) 0.078(4) Uani 0.521(6) 1 d PD B 2
H37C H -0.2039 1.2233 0.3091 0.094 Uiso 0.521(6) 1 calc PR B 2
H37D H -0.2986 1.2721 0.3343 0.094 Uiso 0.521(6) 1 calc PR B 2
C38' C -0.2354(10) 1.1829(10) 0.3912(5) 0.090(4) Uani 0.521(6) 1 d PD B 2
H38D H -0.1980 1.2271 0.4068 0.135 Uiso 0.521(6) 1 calc PR B 2
H38E H -0.1985 1.1254 0.3899 0.135 Uiso 0.521(6) 1 calc PR B 2
H38F H -0.2924 1.1758 0.4152 0.135 Uiso 0.521(6) 1 calc PR B 2
C39' C -0.2964(9) 0.9372(9) 0.2264(6) 0.097(4) Uani 0.521(6) 1 d PDU B 2
H39C H -0.2360 0.9522 0.2073 0.117 Uiso 0.521(6) 1 calc PR B 2
H39D H -0.2831 0.8910 0.2571 0.117 Uiso 0.521(6) 1 calc PR B 2
C40' C -0.3585(13) 0.9013(11) 0.1839(7) 0.129(5) Uani 0.521(6) 1 d PDU B 2
H40D H -0.3277 0.8466 0.1689 0.193 Uiso 0.521(6) 1 calc PR B 2
H40E H -0.3691 0.9461 0.1527 0.193 Uiso 0.521(6) 1 calc PR B 2
H40F H -0.4188 0.8878 0.2027 0.193 Uiso 0.521(6) 1 calc PR B 2
C41 C 0.1222(4) 1.0714(3) 0.2119(2) 0.0457(13) Uani 1 1 d . . .
C42 C 0.0934(4) 1.1002(4) 0.1574(2) 0.0654(17) Uani 1 1 d . . .
C43 C 0.1484(5) 1.1575(4) 0.1249(3) 0.0688(17) Uani 1 1 d . . .
H43A H 0.1295 1.1779 0.0880 0.083 Uiso 1 1 calc R . .
C44 C 0.2284(5) 1.1853(4) 0.1444(3) 0.0668(17) Uani 1 1 d . . .
H44A H 0.2644 1.2258 0.1217 0.080 Uiso 1 1 calc R . .
C45 C 0.2575(4) 1.1546(4) 0.1974(3) 0.0702(17) Uani 1 1 d . . .
H45A H 0.3142 1.1735 0.2108 0.084 Uiso 1 1 calc R . .
C46 C 0.2045(4) 1.0959(4) 0.2317(2) 0.0588(15) Uani 1 1 d . . .
C47 C 0.2392(4) 1.0635(4) 0.2917(3) 0.0737(18) Uani 1 1 d . . .
H47A H 0.2720 1.1111 0.3082 0.088 Uiso 1 1 calc R . .
H47B H 0.1849 1.0494 0.3174 0.088 Uiso 1 1 calc R . .
C48 C 0.3033(5) 0.9833(5) 0.2860(3) 0.093(2) Uani 1 1 d . . .
H48A H 0.3259 0.9626 0.3234 0.139 Uiso 1 1 calc R . .
H48B H 0.3569 0.9977 0.2605 0.139 Uiso 1 1 calc R . .
H48C H 0.2701 0.9361 0.2703 0.139 Uiso 1 1 calc R . .
C49 C 0.0047(5) 1.0615(5) 0.1318(3) 0.089(2) Uani 1 1 d . . .
H49A H 0.0145 1.0568 0.0902 0.107 Uiso 1 1 calc R . .
H49B H -0.0053 1.0012 0.1492 0.107 Uiso 1 1 calc R . .
C50 C -0.0752(6) 1.1220(5) 0.1441(3) 0.098(2) Uani 1 1 d . . .
H50A H -0.1314 1.0999 0.1288 0.147 Uiso 1 1 calc R . .
H50B H -0.0646 1.1813 0.1265 0.147 Uiso 1 1 calc R . .
H50C H -0.0842 1.1260 0.1853 0.147 Uiso 1 1 calc R . .
C51 C 0.0448(4) 0.4588(3) 0.2142(2) 0.0441(12) Uani 1 1 d . . .
C52 C 0.0411(4) 0.3637(3) 0.1965(2) 0.0571(15) Uani 1 1 d . . .
H52A H 0.0830 0.3237 0.2197 0.086 Uiso 1 1 calc R . .
H52B H 0.0612 0.3605 0.1563 0.086 Uiso 1 1 calc R . .
H52C H -0.0233 0.3455 0.2019 0.086 Uiso 1 1 calc R . .
C53 C -0.0188(3) 0.5284(3) 0.1817(2) 0.0414(12) Uani 1 1 d . . .
H53A H 0.0008 0.5287 0.1405 0.050 Uiso 1 1 calc R . .
C54 C -0.1216(3) 0.5109(3) 0.1879(2) 0.0442(13) Uani 1 1 d . . .
C55 C -0.1835(4) 0.5548(4) 0.1413(2) 0.0536(14) Uani 1 1 d . . .
H55A H -0.2487 0.5405 0.1494 0.080 Uiso 1 1 calc R . .
H55B H -0.1617 0.5322 0.1045 0.080 Uiso 1 1 calc R . .
H55C H -0.1796 0.6198 0.1402 0.080 Uiso 1 1 calc R . .
C56 C -0.2467(4) 0.4592(3) 0.2443(2) 0.0488(13) Uani 1 1 d . . .
C57 C -0.2928(4) 0.5173(4) 0.2827(2) 0.0539(14) Uani 1 1 d . . .
C58 C -0.3865(4) 0.5057(4) 0.2979(2) 0.0620(16) Uani 1 1 d . . .
H58A H -0.4184 0.5446 0.3239 0.074 Uiso 1 1 calc R . .
C59 C -0.4342(4) 0.4402(4) 0.2766(3) 0.0681(17) Uani 1 1 d . . .
H59A H -0.4985 0.4342 0.2873 0.082 Uiso 1 1 calc R . .
C60 C -0.3879(5) 0.3831(4) 0.2395(3) 0.0717(18) Uani 1 1 d . . .
H60A H -0.4208 0.3371 0.2249 0.086 Uiso 1 1 calc R . .
C61 C -0.2938(4) 0.3908(4) 0.2226(2) 0.0595(15) Uani 1 1 d . . .
C62 C -0.2393(5) 0.3255(4) 0.1829(3) 0.080(2) Uani 1 1 d . . .
H62A H -0.2099 0.3608 0.1511 0.096 Uiso 1 1 calc R . .
H62B H -0.1880 0.2932 0.2042 0.096 Uiso 1 1 calc R . .
C63 C -0.2957(6) 0.2581(5) 0.1586(3) 0.108(3) Uani 1 1 d . . .
H63A H -0.2552 0.2207 0.1336 0.162 Uiso 1 1 calc R . .
H63B H -0.3463 0.2889 0.1368 0.162 Uiso 1 1 calc R . .
H63C H -0.3228 0.2204 0.1895 0.162 Uiso 1 1 calc R . .
C64 C -0.2419(4) 0.5906(4) 0.3067(2) 0.0603(15) Uani 1 1 d . . .
H64A H -0.1738 0.5730 0.3059 0.072 Uiso 1 1 calc R . .
H64B H -0.2632 0.5969 0.3468 0.072 Uiso 1 1 calc R . .
C65 C -0.2580(4) 0.6805(4) 0.2741(3) 0.0726(18) Uani 1 1 d . . .
H65A H -0.2230 0.7252 0.2913 0.109 Uiso 1 1 calc R . .
H65B H -0.3251 0.6992 0.2758 0.109 Uiso 1 1 calc R . .
H65C H -0.2361 0.6750 0.2344 0.109 Uiso 1 1 calc R . .
C66 C 0.1604(4) 0.4202(3) 0.2816(2) 0.0498(14) Uani 1 1 d . . .
C67 C 0.1330(5) 0.3928(4) 0.3368(3) 0.0732(18) Uani 1 1 d . . .
C68 C 0.1978(6) 0.3359(4) 0.3684(3) 0.091(2) Uani 1 1 d . . .
H68A H 0.1820 0.3166 0.4064 0.110 Uiso 1 1 calc R . .
C69 C 0.2843(6) 0.3086(4) 0.3434(3) 0.083(2) Uani 1 1 d . . .
H69A H 0.3268 0.2689 0.3641 0.100 Uiso 1 1 calc R . .
C70 C 0.3083(5) 0.3380(4) 0.2901(3) 0.0736(19) Uani 1 1 d . . .
H70A H 0.3680 0.3189 0.2740 0.088 Uiso 1 1 calc R . .
C71 C 0.2487(4) 0.3952(4) 0.2580(3) 0.0572(15) Uani 1 1 d . . .
C72 C 0.2794(5) 0.4265(4) 0.1983(3) 0.082(2) Uani 1 1 d . . .
H72A H 0.3238 0.3803 0.1817 0.099 Uiso 1 1 calc R . .
H72B H 0.2240 0.4345 0.1743 0.099 Uiso 1 1 calc R . .
C73 C 0.3238(6) 0.5091(6) 0.1980(4) 0.131(3) Uani 1 1 d . . .
H73A H 0.3423 0.5279 0.1589 0.196 Uiso 1 1 calc R . .
H73B H 0.3796 0.5009 0.2209 0.196 Uiso 1 1 calc R . .
H73C H 0.2798 0.5550 0.2141 0.196 Uiso 1 1 calc R . .
C74 C 0.0379(6) 0.4319(5) 0.3669(3) 0.095(2) Uani 1 1 d . . .
H74A H 0.0462 0.4369 0.4080 0.114 Uiso 1 1 calc R . .
H74B H 0.0190 0.4919 0.3499 0.114 Uiso 1 1 calc R . .
C75 C -0.0332(6) 0.3694(5) 0.3581(3) 0.109(3) Uani 1 1 d . . .
H75A H -0.0932 0.3909 0.3760 0.164 Uiso 1 1 calc R . .
H75B H -0.0136 0.3104 0.3752 0.164 Uiso 1 1 calc R . .
H75C H -0.0405 0.3650 0.3173 0.164 Uiso 1 1 calc R . .
C76 C 0.1468(4) 0.8306(4) 0.0666(2) 0.0505(14) Uani 1 1 d . . .
C77 C 0.1454(4) 0.8768(4) 0.0084(2) 0.0699(17) Uani 1 1 d . . .
H77A H 0.1064 0.8452 -0.0159 0.105 Uiso 1 1 calc R . .
H77B H 0.2095 0.8766 -0.0082 0.105 Uiso 1 1 calc R . .
H77C H 0.1194 0.9386 0.0113 0.105 Uiso 1 1 calc R . .
C78 C 0.2063(4) 0.8718(3) 0.1086(2) 0.0471(13) Uani 1 1 d . . .
H78A H 0.1815 0.9353 0.1123 0.057 Uiso 1 1 calc R . .
C79 C 0.3101(4) 0.8726(4) 0.0893(2) 0.0518(14) Uani 1 1 d . . .
C80 C 0.3638(4) 0.9420(4) 0.1146(3) 0.0757(19) Uani 1 1 d . . .
H80A H 0.4292 0.9371 0.1001 0.113 Uiso 1 1 calc R . .
H80B H 0.3618 0.9325 0.1561 0.113 Uiso 1 1 calc R . .
H80C H 0.3353 1.0017 0.1042 0.113 Uiso 1 1 calc R . .
C81 C 0.4398(5) 0.8062(4) 0.0395(3) 0.0755(19) Uani 1 1 d . . .
C82 C 0.4663(5) 0.8379(5) -0.0168(3) 0.086(2) Uani 1 1 d . . .
C83 C 0.5602(6) 0.8257(6) -0.0327(4) 0.127(3) Uani 1 1 d . . .
H83A H 0.5827 0.8484 -0.0688 0.153 Uiso 1 1 calc R . .
C84 C 0.6227(7) 0.7792(8) 0.0050(5) 0.157(4) Uani 1 1 d . . .
H84A H 0.6869 0.7713 -0.0073 0.189 Uiso 1 1 calc R . .
C85 C 0.5978(6) 0.7453(7) 0.0570(5) 0.137(4) Uani 1 1 d . . .
H85A H 0.6423 0.7137 0.0808 0.164 Uiso 1 1 calc R . .
C86 C 0.4990(6) 0.7595(5) 0.0752(3) 0.093(2) Uani 1 1 d . . .
C87 C 0.4663(5) 0.7200(6) 0.1318(4) 0.120(3) Uani 1 1 d . . .
H87A H 0.4448 0.7700 0.1559 0.144 Uiso 1 1 calc R . .
H87B H 0.4108 0.6864 0.1257 0.144 Uiso 1 1 calc R . .
C88 C 0.5328(8) 0.6604(7) 0.1641(5) 0.182(5) Uani 1 1 d . . .
H88A H 0.5022 0.6399 0.2001 0.273 Uiso 1 1 calc R . .
H88B H 0.5876 0.6927 0.1720 0.273 Uiso 1 1 calc R . .
H88C H 0.5531 0.6087 0.1419 0.273 Uiso 1 1 calc R . .
C89 C 0.4005(6) 0.8850(6) -0.0576(3) 0.106(3) Uani 1 1 d . . .
H89A H 0.3416 0.8539 -0.0567 0.127 Uiso 1 1 calc R . .
H89B H 0.4291 0.8834 -0.0966 0.127 Uiso 1 1 calc R . .
C90 C 0.3779(7) 0.9828(7) -0.0425(4) 0.134(3) Uani 1 1 d . . .
H90A H 0.3344 1.0123 -0.0698 0.201 Uiso 1 1 calc R . .
H90B H 0.4360 1.0139 -0.0441 0.201 Uiso 1 1 calc R . .
H90C H 0.3490 0.9844 -0.0041 0.201 Uiso 1 1 calc R . .
C91 C 0.0464(4) 0.7230(4) 0.0425(2) 0.0503(14) Uani 1 1 d . . .
C92 C -0.0516(5) 0.7389(4) 0.0452(2) 0.0639(16) Uani 1 1 d . . .
C93 C -0.1032(5) 0.6913(5) 0.0099(3) 0.0763(19) Uani 1 1 d . . .
H93A H -0.1696 0.7013 0.0106 0.092 Uiso 1 1 calc R . .
C94 C -0.0608(6) 0.6311(5) -0.0253(3) 0.087(2) Uani 1 1 d . . .
H94A H -0.0977 0.5995 -0.0488 0.105 Uiso 1 1 calc R . .
C95 C 0.0360(5) 0.6151(5) -0.0274(3) 0.080(2) Uani 1 1 d . . .
H95A H 0.0647 0.5733 -0.0527 0.097 Uiso 1 1 calc R . .
C96 C 0.0922(4) 0.6595(4) 0.0073(2) 0.0601(15) Uani 1 1 d . . .
C97 C 0.1957(5) 0.6377(5) 0.0081(3) 0.082(2) Uani 1 1 d . . .
H97A H 0.2276 0.6941 0.0082 0.098 Uiso 1 1 calc R . .
H97B H 0.2167 0.6077 -0.0271 0.098 Uiso 1 1 calc R . .
C98 C 0.2245(5) 0.5788(5) 0.0583(3) 0.109(3) Uani 1 1 d . . .
H98A H 0.2929 0.5674 0.0568 0.163 Uiso 1 1 calc R . .
H98B H 0.1948 0.5220 0.0578 0.163 Uiso 1 1 calc R . .
H98C H 0.2047 0.6084 0.0933 0.163 Uiso 1 1 calc R . .
C99 C -0.1014(5) 0.8048(4) 0.0834(3) 0.079(2) Uani 1 1 d . . .
H99A H -0.1601 0.7797 0.0990 0.095 Uiso 1 1 calc R . .
H99B H -0.0614 0.8119 0.1158 0.095 Uiso 1 1 calc R . .
C100 C -0.1249(6) 0.8920(5) 0.0570(4) 0.121(3) Uani 1 1 d . . .
H10C H -0.1572 0.9304 0.0851 0.181 Uiso 1 1 calc R . .
H10D H -0.1661 0.8864 0.0256 0.181 Uiso 1 1 calc R . .
H10E H -0.0673 0.9187 0.0425 0.181 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S2 120.73(11) . . ?
N1 Cu1 S1 87.01(11) . . ?
S2 Cu1 S1 151.40(6) . . ?
N1 Cu1 Cu2 159.41(11) . . ?
S2 Cu1 Cu2 53.14(4) . . ?
S1 Cu1 Cu2 103.29(4) . . ?
N1 Cu1 Cu4 108.79(11) . . ?
S2 Cu1 Cu4 107.43(4) . . ?
S1 Cu1 Cu4 51.89(4) . . ?
Cu2 Cu1 Cu4 91.44(3) . . ?
C3 S1 Cu4 109.05(16) . . ?
C3 S1 Cu1 98.19(16) . . ?
Cu4 S1 Cu1 75.12(5) . . ?
C1 N1 C16 120.0(4) . . ?
C1 N1 Cu1 118.5(3) . . ?
C16 N1 Cu1 121.4(3) . . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 C3 120.0(4) . . ?
C2 C1 C3 116.4(4) . . ?
N2 Cu2 S3 121.50(12) . . ?
N2 Cu2 S2 87.11(12) . . ?
S3 Cu2 S2 150.39(5) . . ?
N2 Cu2 Cu1 112.38(11) . . ?
S3 Cu2 Cu1 104.03(4) . . ?
S2 Cu2 Cu1 53.07(4) . . ?
N2 Cu2 Cu3 158.21(11) . . ?
S3 Cu2 Cu3 52.07(4) . . ?
S2 Cu2 Cu3 104.18(4) . . ?
Cu1 Cu2 Cu3 89.12(3) . . ?
C28 S2 Cu1 111.04(16) . . ?
C28 S2 Cu2 97.87(16) . . ?
Cu1 S2 Cu2 73.80(5) . . ?
C26 N2 C41 121.0(4) . . ?
C26 N2 Cu2 119.4(3) . . ?
C41 N2 Cu2 119.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 113.0(4) . . ?
C1 C3 S1 115.0(3) . . ?
C4 C3 S1 106.2(3) . . ?
C1 C3 H3A 107.4 . . ?
C4 C3 H3A 107.4 . . ?
S1 C3 H3A 107.4 . . ?
N4 Cu4 S1 124.17(12) . . ?
N4 Cu4 S4 87.31(12) . . ?
S1 Cu4 S4 147.93(5) . . ?
N4 Cu4 Cu3 112.14(12) . . ?
S1 Cu4 Cu3 104.00(4) . . ?
S4 Cu4 Cu3 52.25(4) . . ?
N4 Cu4 Cu1 157.10(12) . . ?
S1 Cu4 Cu1 53.00(4) . . ?
S4 Cu4 Cu1 100.82(4) . . ?
Cu3 Cu4 Cu1 89.38(3) . . ?
C78 S3 Cu2 108.18(16) . . ?
C78 S3 Cu3 97.86(17) . . ?
Cu2 S3 Cu3 76.68(5) . . ?
C51 N4 C66 121.3(4) . . ?
C51 N4 Cu4 120.0(3) . . ?
C66 N4 Cu4 118.7(3) . . ?
N3 Cu3 S4 121.49(12) . . ?
N3 Cu3 S3 87.99(12) . . ?
S4 Cu3 S3 147.68(6) . . ?
N3 Cu3 Cu4 162.88(12) . . ?
S4 Cu3 Cu4 52.72(4) . . ?
S3 Cu3 Cu4 102.65(4) . . ?
N3 Cu3 Cu2 107.14(12) . . ?
S4 Cu3 Cu2 103.04(4) . . ?
S3 Cu3 Cu2 51.25(4) . . ?
Cu4 Cu3 Cu2 89.97(3) . . ?
C53 S4 Cu3 115.74(16) . . ?
C53 S4 Cu4 98.54(16) . . ?
Cu3 S4 Cu4 75.02(5) . . ?
C76 N3 C91 121.7(4) . . ?
C76 N3 Cu3 117.6(4) . . ?
C91 N3 Cu3 120.5(3) . . ?
N6 C4 C5 126.8(5) . . ?
N6 C4 C3 117.4(5) . . ?
C5 C4 C3 115.7(5) . . ?
C54 N5 C56 120.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 N6 C6' 112.2(15) . . ?
C4 N6 C6 124.5(5) . . ?
C6' N6 C6 12.3(17) . . ?
C79 N7 C81 119.7(5) . . ?
C29 N8 C31' 124.4(5) . . ?
C29 N8 C31 118.6(5) . . ?
C31' N8 C31 13.2(11) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 N6 117.8(6) . . ?
C11 C6 N6 122.2(6) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C14 124.0(10) . . ?
C8 C7 C14 116.0(10) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 C12 123.3(6) . . ?
C6 C11 C12 116.7(6) . . ?
C13 C12 C11 111.6(8) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C7 113.6(5) . . ?
C15 C14 H14A 108.9 . . ?
C7 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C7 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7' C6' C11' 120.0 . . ?
C7' C6' N6 122(3) . . ?
C11' C6' N6 115(3) . . ?
C6' C7' C8' 120.0 . . ?
C6' C7' C14' 108(5) . . ?
C8' C7' C14' 132(5) . . ?
C9' C8' C7' 120.0 . . ?
C9' C8' H8'A 120.0 . . ?
C7' C8' H8'A 120.0 . . ?
C8' C9' C10' 120.0 . . ?
C8' C9' H9'A 120.0 . . ?
C10' C9' H9'A 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C10' C11' C6' 120.0 . . ?
C10' C11' C12' 98(4) . . ?
C6' C11' C12' 142(4) . . ?
C13' C12' C11' 109.4(10) . . ?
C13' C12' H12C 109.8 . . ?
C11' C12' H12C 109.8 . . ?
C13' C12' H12D 109.8 . . ?
C11' C12' H12D 109.8 . . ?
H12C C12' H12D 108.2 . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15' C14' C7' 110.8(10) . . ?
C15' C14' H14C 109.5 . . ?
C7' C14' H14C 109.5 . . ?
C15' C14' H14D 109.5 . . ?
C7' C14' H14D 109.5 . . ?
H14C C14' H14D 108.1 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C17 C16 C21 122.1(5) . . ?
C17 C16 N1 120.0(4) . . ?
C21 C16 N1 117.6(4) . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 C24 120.5(5) . . ?
C16 C17 C24 121.8(5) . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C20 C21 C16 117.0(5) . . ?
C20 C21 C22 121.0(5) . . ?
C16 C21 C22 122.0(5) . . ?
C21 C22 C23 113.5(5) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 C25 113.5(4) . . ?
C17 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C17 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C27 124.3(4) . . ?
N2 C26 C28 118.6(4) . . ?
C27 C26 C28 116.9(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C26 112.9(4) . . ?
C29 C28 S2 105.1(3) . . ?
C26 C28 S2 115.1(3) . . ?
C29 C28 H28A 107.8 . . ?
C26 C28 H28A 107.8 . . ?
S2 C28 H28A 107.8 . . ?
N8 C29 C28 119.1(5) . . ?
N8 C29 C30 125.8(5) . . ?
C28 C29 C30 115.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 N8 109.4(13) . . ?
C36 C31 N8 130.4(13) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C39 114.4(15) . . ?
C31 C32 C39 125.5(15) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C37 123.3(14) . . ?
C31 C36 C37 116.7(14) . . ?
C36 C37 C38 107.7(8) . . ?
C36 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C32 114.3(9) . . ?
C40 C39 H39A 108.7 . . ?
C32 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C32 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32' C31' C36' 120.0 . . ?
C32' C31' N8 126.7(11) . . ?
C36' C31' N8 113.1(11) . . ?
C31' C32' C33' 120.0 . . ?
C31' C32' C39' 112.9(12) . . ?
C33' C32' C39' 127.1(12) . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' H33B 120.0 . . ?
C34' C33' H33B 120.0 . . ?
C35' C34' C33' 120.0 . . ?
C35' C34' H34B 120.0 . . ?
C33' C34' H34B 120.0 . . ?
C34' C35' C36' 120.0 . . ?
C34' C35' H35B 120.0 . . ?
C36' C35' H35B 120.0 . . ?
C35' C36' C31' 120.0 . . ?
C35' C36' C37' 112.9(12) . . ?
C31' C36' C37' 127.0(12) . . ?
C38' C37' C36' 113.4(8) . . ?
C38' C37' H37C 108.9 . . ?
C36' C37' H37C 108.9 . . ?
C38' C37' H37D 108.9 . . ?
C36' C37' H37D 108.9 . . ?
H37C C37' H37D 107.7 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C40' C39' C32' 109.9(8) . . ?
C40' C39' H39C 109.7 . . ?
C32' C39' H39C 109.7 . . ?
C40' C39' H39D 109.7 . . ?
C32' C39' H39D 109.7 . . ?
H39C C39' H39D 108.2 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 121.1(5) . . ?
C46 C41 N2 121.4(5) . . ?
C42 C41 N2 117.3(5) . . ?
C43 C42 C41 118.3(6) . . ?
C43 C42 C49 120.8(5) . . ?
C41 C42 C49 120.7(5) . . ?
C44 C43 C42 121.6(6) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 119.6(6) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C41 C46 C45 118.4(5) . . ?
C41 C46 C47 122.2(5) . . ?
C45 C46 C47 119.4(5) . . ?
C48 C47 C46 108.8(6) . . ?
C48 C47 H47A 109.9 . . ?
C46 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C42 107.4(6) . . ?
C50 C49 H49A 110.2 . . ?
C42 C49 H49A 110.2 . . ?
C50 C49 H49B 110.2 . . ?
C42 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 C52 125.5(4) . . ?
N4 C51 C53 119.5(4) . . ?
C52 C51 C53 114.9(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C51 113.5(4) . . ?
C54 C53 S4 103.2(3) . . ?
C51 C53 S4 114.0(3) . . ?
C54 C53 H53A 108.6 . . ?
C51 C53 H53A 108.6 . . ?
S4 C53 H53A 108.6 . . ?
N5 C54 C53 118.0(4) . . ?
N5 C54 C55 126.3(5) . . ?
C53 C54 C55 115.6(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 120.6(5) . . ?
C61 C56 N5 121.0(5) . . ?
C57 C56 N5 118.2(5) . . ?
C58 C57 C56 118.3(5) . . ?
C58 C57 C64 121.0(5) . . ?
C56 C57 C64 120.7(5) . . ?
C59 C58 C57 122.1(6) . . ?
C59 C58 H58A 118.9 . . ?
C57 C58 H58A 118.9 . . ?
C58 C59 C60 119.0(6) . . ?
C58 C59 H59A 120.5 . . ?
C60 C59 H59A 120.5 . . ?
C59 C60 C61 121.7(6) . . ?
C59 C60 H60A 119.1 . . ?
C61 C60 H60A 119.1 . . ?
C60 C61 C56 118.3(6) . . ?
C60 C61 C62 122.7(5) . . ?
C56 C61 C62 119.0(5) . . ?
C63 C62 C61 115.8(6) . . ?
C63 C62 H62A 108.3 . . ?
C61 C62 H62A 108.3 . . ?
C63 C62 H62B 108.3 . . ?
C61 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 C65 113.1(5) . . ?
C57 C64 H64A 109.0 . . ?
C65 C64 H64A 109.0 . . ?
C57 C64 H64B 109.0 . . ?
C65 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 121.9(5) . . ?
C67 C66 N4 117.9(5) . . ?
C71 C66 N4 120.0(5) . . ?
C66 C67 C68 117.7(7) . . ?
C66 C67 C74 122.0(5) . . ?
C68 C67 C74 120.0(6) . . ?
C69 C68 C67 119.8(7) . . ?
C69 C68 H68A 120.1 . . ?
C67 C68 H68A 120.1 . . ?
C70 C69 C68 120.3(6) . . ?
C70 C69 H69A 119.8 . . ?
C68 C69 H69A 119.8 . . ?
C69 C70 C71 122.2(7) . . ?
C69 C70 H70A 118.9 . . ?
C71 C70 H70A 118.9 . . ?
C70 C71 C66 118.1(6) . . ?
C70 C71 C72 119.9(6) . . ?
C66 C71 C72 121.9(5) . . ?
C73 C72 C71 111.4(6) . . ?
C73 C72 H72A 109.4 . . ?
C71 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C67 106.7(6) . . ?
C75 C74 H74A 110.4 . . ?
C67 C74 H74A 110.4 . . ?
C75 C74 H74B 110.4 . . ?
C67 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N3 C76 C77 124.0(5) . . ?
N3 C76 C78 120.8(5) . . ?
C77 C76 C78 115.1(5) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 C79 113.2(4) . . ?
C76 C78 S3 114.9(4) . . ?
C79 C78 S3 105.3(3) . . ?
C76 C78 H78A 107.7 . . ?
C79 C78 H78A 107.7 . . ?
S3 C78 H78A 107.7 . . ?
N7 C79 C80 127.7(5) . . ?
N7 C79 C78 116.8(5) . . ?
C80 C79 C78 115.4(5) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 124.1(7) . . ?
C86 C81 N7 117.3(6) . . ?
C82 C81 N7 118.0(6) . . ?
C83 C82 C81 116.3(7) . . ?
C83 C82 C89 119.1(7) . . ?
C81 C82 C89 124.6(6) . . ?
C82 C83 C84 119.6(8) . . ?
C82 C83 H83A 120.2 . . ?
C84 C83 H83A 120.2 . . ?
C85 C84 C83 124.6(9) . . ?
C85 C84 H84A 117.7 . . ?
C83 C84 H84A 117.7 . . ?
C84 C85 C86 116.7(9) . . ?
C84 C85 H85A 121.7 . . ?
C86 C85 H85A 121.7 . . ?
C81 C86 C85 118.5(8) . . ?
C81 C86 C87 122.3(7) . . ?
C85 C86 C87 119.1(8) . . ?
C88 C87 C86 118.3(8) . . ?
C88 C87 H87A 107.7 . . ?
C86 C87 H87A 107.7 . . ?
C88 C87 H87B 107.7 . . ?
C86 C87 H87B 107.7 . . ?
H87A C87 H87B 107.1 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C82 C89 C90 111.0(7) . . ?
C82 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C82 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C96 122.1(5) . . ?
C92 C91 N3 119.1(5) . . ?
C96 C91 N3 118.4(5) . . ?
C93 C92 C91 117.6(6) . . ?
C93 C92 C99 119.7(6) . . ?
C91 C92 C99 122.7(6) . . ?
C94 C93 C92 121.5(7) . . ?
C94 C93 H93A 119.2 . . ?
C92 C93 H93A 119.2 . . ?
C93 C94 C95 120.6(7) . . ?
C93 C94 H94A 119.7 . . ?
C95 C94 H94A 119.7 . . ?
C94 C95 C96 121.1(7) . . ?
C94 C95 H95A 119.4 . . ?
C96 C95 H95A 119.4 . . ?
C95 C96 C91 117.1(6) . . ?
C95 C96 C97 121.1(6) . . ?
C91 C96 C97 121.7(5) . . ?
C96 C97 C98 113.1(6) . . ?
C96 C97 H97A 109.0 . . ?
C98 C97 H97A 109.0 . . ?
C96 C97 H97B 109.0 . . ?
C98 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C92 115.3(6) . . ?
C100 C99 H99A 108.5 . . ?
C92 C99 H99A 108.5 . . ?
C100 C99 H99B 108.5 . . ?
C92 C99 H99B 108.5 . . ?
H99A C99 H99B 107.5 . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
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
Cu1 N1 2.102(4) . ?
Cu1 S2 2.2143(14) . ?
Cu1 S1 2.2282(14) . ?
Cu1 Cu2 2.6601(9) . ?
Cu1 Cu4 2.6965(9) . ?
S1 C3 1.843(5) . ?
S1 Cu4 2.1953(14) . ?
N1 C1 1.277(6) . ?
N1 C16 1.430(6) . ?
C1 C2 1.508(6) . ?
C1 C3 1.511(7) . ?
Cu2 N2 2.099(4) . ?
Cu2 S3 2.1934(15) . ?
Cu2 S2 2.2163(15) . ?
Cu2 Cu3 2.7367(9) . ?
S2 C28 1.851(5) . ?
N2 C26 1.279(6) . ?
N2 C41 1.457(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.513(7) . ?
C3 H3A 1.0000 . ?
Cu4 N4 2.083(4) . ?
Cu4 S4 2.2144(14) . ?
Cu4 Cu3 2.6884(9) . ?
S3 C78 1.840(5) . ?
S3 Cu3 2.2183(15) . ?
N4 C51 1.259(6) . ?
N4 C66 1.452(6) . ?
Cu3 N3 2.098(4) . ?
Cu3 S4 2.2005(14) . ?
S4 C53 1.851(5) . ?
N3 C76 1.264(6) . ?
N3 C91 1.420(6) . ?
C4 N6 1.281(6) . ?
C4 C5 1.496(7) . ?
N5 C54 1.268(6) . ?
N5 C56 1.417(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C6' 1.428(10) . ?
N6 C6 1.432(5) . ?
N7 C79 1.263(7) . ?
N7 C81 1.442(7) . ?
N8 C29 1.265(6) . ?
N8 C31' 1.428(7) . ?
N8 C31 1.440(7) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 C14 1.501(7) . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.529(7) . ?
C12 C13 1.510(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.498(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6' C7' 1.3900 . ?
C6' C11' 1.3900 . ?
C7' C8' 1.3900 . ?
C7' C14' 1.506(10) . ?
C8' C9' 1.3900 . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.3900 . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9500 . ?
C11' C12' 1.517(10) . ?
C12' C13' 1.511(10) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C15' 1.506(10) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C17 1.399(7) . ?
C16 C21 1.425(7) . ?
C17 C18 1.398(7) . ?
C17 C24 1.497(7) . ?
C18 C19 1.381(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.513(7) . ?
C22 C23 1.527(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.506(7) . ?
C26 C28 1.520(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.519(7) . ?
C28 H28A 1.0000 . ?
C29 C30 1.523(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C39 1.521(9) . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 C37 1.513(9) . ?
C37 C38 1.537(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.465(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31' C32' 1.3900 . ?
C31' C36' 1.3900 . ?
C32' C33' 1.3900 . ?
C32' C39' 1.541(9) . ?
C33' C34' 1.3900 . ?
C33' H33B 0.9500 . ?
C34' C35' 1.3900 . ?
C34' H34B 0.9500 . ?
C35' C36' 1.3900 . ?
C35' H35B 0.9500 . ?
C36' C37' 1.509(9) . ?
C37' C38' 1.487(9) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' C40' 1.515(9) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.367(7) . ?
C41 C42 1.404(7) . ?
C42 C43 1.383(8) . ?
C42 C49 1.590(9) . ?
C43 C44 1.354(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.401(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.562(8) . ?
C47 C48 1.469(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.438(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.515(7) . ?
C51 C53 1.531(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.509(7) . ?
C53 H53A 1.0000 . ?
C54 C55 1.534(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.400(7) . ?
C56 C57 1.402(7) . ?
C57 C58 1.391(7) . ?
C57 C64 1.511(7) . ?
C58 C59 1.367(8) . ?
C58 H58A 0.9500 . ?
C59 C60 1.375(8) . ?
C59 H59A 0.9500 . ?
C60 C61 1.395(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.542(8) . ?
C62 C63 1.493(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.523(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.390(8) . ?
C66 C71 1.392(7) . ?
C67 C68 1.422(9) . ?
C67 C74 1.594(9) . ?
C68 C69 1.390(10) . ?
C68 H68A 0.9500 . ?
C69 C70 1.348(9) . ?
C69 H69A 0.9500 . ?
C70 C71 1.384(8) . ?
C70 H70A 0.9500 . ?
C71 C72 1.516(8) . ?
C72 C73 1.432(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.460(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.503(7) . ?
C76 C78 1.520(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.532(7) . ?
C78 H78A 1.0000 . ?
C79 C80 1.503(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.352(9) . ?
C81 C82 1.430(9) . ?
C82 C83 1.380(10) . ?
C82 C89 1.490(10) . ?
C83 C84 1.410(12) . ?
C83 H83A 0.9500 . ?
C84 C85 1.345(12) . ?
C84 H84A 0.9500 . ?
C85 C86 1.461(10) . ?
C85 H85A 0.9500 . ?
C86 C87 1.499(10) . ?
C87 C88 1.469(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.538(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.404(8) . ?
C91 C96 1.407(7) . ?
C92 C93 1.395(8) . ?
C92 C99 1.497(8) . ?
C93 C94 1.356(9) . ?
C93 H93A 0.9500 . ?
C94 C95 1.386(9) . ?
C94 H94A 0.9500 . ?
C95 C96 1.397(8) . ?
C95 H95A 0.9500 . ?
C96 C97 1.492(8) . ?
C97 C98 1.494(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.443(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
loop_
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N1 Cu1 S1 C3 9.16(19) . . . . ?
S2 Cu1 S1 C3 -157.59(18) . . . . ?
Cu2 Cu1 S1 C3 171.12(16) . . . . ?
Cu4 Cu1 S1 C3 -107.64(16) . . . . ?
N1 Cu1 S1 Cu4 116.79(11) . . . . ?
S2 Cu1 S1 Cu4 -49.95(12) . . . . ?
Cu2 Cu1 S1 Cu4 -81.24(4) . . . . ?
S2 Cu1 N1 C1 162.5(3) . . . . ?
S1 Cu1 N1 C1 -10.2(3) . . . . ?
Cu2 Cu1 N1 C1 -131.2(3) . . . . ?
Cu4 Cu1 N1 C1 37.7(4) . . . . ?
S2 Cu1 N1 C16 -14.3(4) . . . . ?
S1 Cu1 N1 C16 173.0(3) . . . . ?
Cu2 Cu1 N1 C16 52.0(5) . . . . ?
Cu4 Cu1 N1 C16 -139.1(3) . . . . ?
C16 N1 C1 C2 5.0(7) . . . . ?
Cu1 N1 C1 C2 -171.8(4) . . . . ?
C16 N1 C1 C3 -177.1(4) . . . . ?
Cu1 N1 C1 C3 6.0(6) . . . . ?
N1 Cu1 Cu2 N2 -11.8(3) . . . . ?
S2 Cu1 Cu2 N2 67.80(13) . . . . ?
S1 Cu1 Cu2 N2 -130.30(12) . . . . ?
Cu4 Cu1 Cu2 N2 178.63(12) . . . . ?
N1 Cu1 Cu2 S3 121.4(3) . . . . ?
S2 Cu1 Cu2 S3 -158.94(6) . . . . ?
S1 Cu1 Cu2 S3 2.96(6) . . . . ?
Cu4 Cu1 Cu2 S3 -48.11(5) . . . . ?
N1 Cu1 Cu2 S2 -79.6(3) . . . . ?
S1 Cu1 Cu2 S2 161.90(6) . . . . ?
Cu4 Cu1 Cu2 S2 110.83(5) . . . . ?
N1 Cu1 Cu2 Cu3 171.8(3) . . . . ?
S2 Cu1 Cu2 Cu3 -108.55(5) . . . . ?
S1 Cu1 Cu2 Cu3 53.35(4) . . . . ?
Cu4 Cu1 Cu2 Cu3 2.28(3) . . . . ?
N1 Cu1 S2 C28 63.9(2) . . . . ?
S1 Cu1 S2 C28 -131.53(19) . . . . ?
Cu2 Cu1 S2 C28 -92.35(18) . . . . ?
Cu4 Cu1 S2 C28 -170.67(17) . . . . ?
N1 Cu1 S2 Cu2 156.27(12) . . . . ?
S1 Cu1 S2 Cu2 -39.18(12) . . . . ?
Cu4 Cu1 S2 Cu2 -78.32(4) . . . . ?
N2 Cu2 S2 C28 -11.28(19) . . . . ?
S3 Cu2 S2 C28 154.59(18) . . . . ?
Cu1 Cu2 S2 C28 109.71(16) . . . . ?
Cu3 Cu2 S2 C28 -172.39(16) . . . . ?
N2 Cu2 S2 Cu1 -120.99(11) . . . . ?
S3 Cu2 S2 Cu1 44.87(12) . . . . ?
Cu3 Cu2 S2 Cu1 77.89(4) . . . . ?
S3 Cu2 N2 C26 -161.2(3) . . . . ?
S2 Cu2 N2 C26 10.7(4) . . . . ?
Cu1 Cu2 N2 C26 -37.1(4) . . . . ?
Cu3 Cu2 N2 C26 133.0(3) . . . . ?
S3 Cu2 N2 C41 14.7(4) . . . . ?
S2 Cu2 N2 C41 -173.5(3) . . . . ?
Cu1 Cu2 N2 C41 138.7(3) . . . . ?
Cu3 Cu2 N2 C41 -51.2(5) . . . . ?
N1 C1 C3 C4 125.5(5) . . . . ?
C2 C1 C3 C4 -56.5(6) . . . . ?
N1 C1 C3 S1 3.4(6) . . . . ?
C2 C1 C3 S1 -178.6(3) . . . . ?
Cu4 S1 C3 C1 -86.5(3) . . . . ?
Cu1 S1 C3 C1 -9.5(4) . . . . ?
Cu4 S1 C3 C4 147.8(3) . . . . ?
Cu1 S1 C3 C4 -135.2(3) . . . . ?
C3 S1 Cu4 N4 -58.3(2) . . . . ?
Cu1 S1 Cu4 N4 -151.95(14) . . . . ?
C3 S1 Cu4 S4 134.23(18) . . . . ?
Cu1 S1 Cu4 S4 40.55(11) . . . . ?
C3 S1 Cu4 Cu3 172.03(17) . . . . ?
Cu1 S1 Cu4 Cu3 78.35(4) . . . . ?
C3 S1 Cu4 Cu1 93.68(17) . . . . ?
N1 Cu1 Cu4 N4 21.0(3) . . . . ?
S2 Cu1 Cu4 N4 -111.3(3) . . . . ?
S1 Cu1 Cu4 N4 91.3(3) . . . . ?
Cu2 Cu1 Cu4 N4 -162.9(3) . . . . ?
N1 Cu1 Cu4 S1 -70.32(12) . . . . ?
S2 Cu1 Cu4 S1 157.41(6) . . . . ?
Cu2 Cu1 Cu4 S1 105.81(5) . . . . ?
N1 Cu1 Cu4 S4 130.26(12) . . . . ?
S2 Cu1 Cu4 S4 -2.01(6) . . . . ?
S1 Cu1 Cu4 S4 -159.42(6) . . . . ?
Cu2 Cu1 Cu4 S4 -53.62(4) . . . . ?
N1 Cu1 Cu4 Cu3 -178.45(11) . . . . ?
S2 Cu1 Cu4 Cu3 49.28(5) . . . . ?
S1 Cu1 Cu4 Cu3 -108.13(5) . . . . ?
Cu2 Cu1 Cu4 Cu3 -2.33(3) . . . . ?
N2 Cu2 S3 C78 -60.5(2) . . . . ?
S2 Cu2 S3 C78 136.1(2) . . . . ?
Cu1 Cu2 S3 C78 171.62(18) . . . . ?
Cu3 Cu2 S3 C78 94.03(18) . . . . ?
N2 Cu2 S3 Cu3 -154.57(13) . . . . ?
S2 Cu2 S3 Cu3 42.05(12) . . . . ?
Cu1 Cu2 S3 Cu3 77.59(4) . . . . ?
S1 Cu4 N4 C51 -167.6(3) . . . . ?
S4 Cu4 N4 C51 5.8(4) . . . . ?
Cu3 Cu4 N4 C51 -41.3(4) . . . . ?
Cu1 Cu4 N4 C51 117.6(4) . . . . ?
S1 Cu4 N4 C66 9.5(4) . . . . ?
S4 Cu4 N4 C66 -177.1(4) . . . . ?
Cu3 Cu4 N4 C66 135.8(3) . . . . ?
Cu1 Cu4 N4 C66 -65.3(5) . . . . ?
C78 S3 Cu3 N3 7.04(19) . . . . ?
Cu2 S3 Cu3 N3 113.96(11) . . . . ?
C78 S3 Cu3 S4 -150.23(17) . . . . ?
Cu2 S3 Cu3 S4 -43.31(11) . . . . ?
C78 S3 Cu3 Cu4 173.50(16) . . . . ?
Cu2 S3 Cu3 Cu4 -79.58(4) . . . . ?
C78 S3 Cu3 Cu2 -106.92(16) . . . . ?
N4 Cu4 Cu3 N3 -8.3(4) . . . . ?
S1 Cu4 Cu3 N3 128.2(4) . . . . ?
S4 Cu4 Cu3 N3 -76.1(4) . . . . ?
Cu1 Cu4 Cu3 N3 179.7(4) . . . . ?
N4 Cu4 Cu3 S4 67.72(13) . . . . ?
S1 Cu4 Cu3 S4 -155.69(6) . . . . ?
Cu1 Cu4 Cu3 S4 -104.23(5) . . . . ?
N4 Cu4 Cu3 S3 -135.70(13) . . . . ?
S1 Cu4 Cu3 S3 0.89(6) . . . . ?
S4 Cu4 Cu3 S3 156.58(6) . . . . ?
Cu1 Cu4 Cu3 S3 52.35(4) . . . . ?
N4 Cu4 Cu3 Cu2 174.21(12) . . . . ?
S1 Cu4 Cu3 Cu2 -49.20(4) . . . . ?
S4 Cu4 Cu3 Cu2 106.49(5) . . . . ?
Cu1 Cu4 Cu3 Cu2 2.26(3) . . . . ?
N2 Cu2 Cu3 N3 7.6(3) . . . . ?
S3 Cu2 Cu3 N3 -72.87(12) . . . . ?
S2 Cu2 Cu3 N3 127.09(12) . . . . ?
Cu1 Cu2 Cu3 N3 178.50(12) . . . . ?
N2 Cu2 Cu3 S4 -121.6(3) . . . . ?
S3 Cu2 Cu3 S4 157.89(6) . . . . ?
S2 Cu2 Cu3 S4 -2.15(5) . . . . ?
Cu1 Cu2 Cu3 S4 49.26(4) . . . . ?
N2 Cu2 Cu3 S3 80.5(3) . . . . ?
S2 Cu2 Cu3 S3 -160.04(6) . . . . ?
Cu1 Cu2 Cu3 S3 -108.63(5) . . . . ?
N2 Cu2 Cu3 Cu4 -173.2(3) . . . . ?
S3 Cu2 Cu3 Cu4 106.34(5) . . . . ?
S2 Cu2 Cu3 Cu4 -53.70(4) . . . . ?
Cu1 Cu2 Cu3 Cu4 -2.29(3) . . . . ?
N3 Cu3 S4 C53 68.0(2) . . . . ?
S3 Cu3 S4 C53 -138.90(19) . . . . ?
Cu4 Cu3 S4 C53 -92.39(18) . . . . ?
Cu2 Cu3 S4 C53 -172.20(17) . . . . ?
N3 Cu3 S4 Cu4 160.42(13) . . . . ?
S3 Cu3 S4 Cu4 -46.50(11) . . . . ?
Cu2 Cu3 S4 Cu4 -79.81(4) . . . . ?
N4 Cu4 S4 C53 -6.42(19) . . . . ?
S1 Cu4 S4 C53 163.25(17) . . . . ?
Cu3 Cu4 S4 C53 114.48(16) . . . . ?
Cu1 Cu4 S4 C53 -164.84(16) . . . . ?
N4 Cu4 S4 Cu3 -120.90(12) . . . . ?
S1 Cu4 S4 Cu3 48.77(11) . . . . ?
Cu1 Cu4 S4 Cu3 80.68(4) . . . . ?
S4 Cu3 N3 C76 157.2(3) . . . . ?
S3 Cu3 N3 C76 -8.8(4) . . . . ?
Cu4 Cu3 N3 C76 -137.9(4) . . . . ?
Cu2 Cu3 N3 C76 39.5(4) . . . . ?
S4 Cu3 N3 C91 -18.1(4) . . . . ?
S3 Cu3 N3 C91 175.9(4) . . . . ?
Cu4 Cu3 N3 C91 46.8(6) . . . . ?
Cu2 Cu3 N3 C91 -135.8(3) . . . . ?
C1 C3 C4 N6 -27.7(6) . . . . ?
S1 C3 C4 N6 99.3(5) . . . . ?
C1 C3 C4 C5 155.9(4) . . . . ?
S1 C3 C4 C5 -77.1(5) . . . . ?
C5 C4 N6 C6' 3(2) . . . . ?
C3 C4 N6 C6' -173.2(19) . . . . ?
C5 C4 N6 C6 2.4(9) . . . . ?
C3 C4 N6 C6 -173.6(5) . . . . ?
C4 N6 C6 C7 -103.2(6) . . . . ?
C6' N6 C6 C7 -105(10) . . . . ?
C4 N6 C6 C11 75.5(7) . . . . ?
C6' N6 C6 C11 74(10) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
N6 C6 C7 C8 178.7(6) . . . . ?
C11 C6 C7 C14 -179.6(4) . . . . ?
N6 C6 C7 C14 -0.9(8) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C14 C7 C8 C9 179.6(4) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C10 C11 C12 179.6(4) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
N6 C6 C11 C10 -178.6(6) . . . . ?
C7 C6 C11 C12 -179.6(4) . . . . ?
N6 C6 C11 C12 1.7(7) . . . . ?
C10 C11 C12 C13 -24.8(8) . . . . ?
C6 C11 C12 C13 154.8(7) . . . . ?
C6 C7 C14 C15 80.3(15) . . . . ?
C8 C7 C14 C15 -99.4(14) . . . . ?
C4 N6 C6' C7' -120.7(16) . . . . ?
C6 N6 C6' C7' 58(9) . . . . ?
C4 N6 C6' C11' 77.5(18) . . . . ?
C6 N6 C6' C11' -104(10) . . . . ?
C11' C6' C7' C8' 0.0 . . . . ?
N6 C6' C7' C8' -161(3) . . . . ?
C11' C6' C7' C14' 179.9(7) . . . . ?
N6 C6' C7' C14' 19(3) . . . . ?
C6' C7' C8' C9' 0.0 . . . . ?
C14' C7' C8' C9' -179.9(9) . . . . ?
C7' C8' C9' C10' 0.0 . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C6' 0.0 . . . . ?
C9' C10' C11' C12' -179.9(8) . . . . ?
C7' C6' C11' C10' 0.0 . . . . ?
N6 C6' C11' C10' 162(3) . . . . ?
C7' C6' C11' C12' 179.9(12) . . . . ?
N6 C6' C11' C12' -18(3) . . . . ?
C10' C11' C12' C13' -105(5) . . . . ?
C6' C11' C12' C13' 75(5) . . . . ?
C6' C7' C14' C15' 92(7) . . . . ?
C8' C7' C14' C15' -88(7) . . . . ?
C1 N1 C16 C17 -102.8(5) . . . . ?
Cu1 N1 C16 C17 73.9(5) . . . . ?
C1 N1 C16 C21 82.9(6) . . . . ?
Cu1 N1 C16 C21 -100.3(4) . . . . ?
C21 C16 C17 C18 -4.4(7) . . . . ?
N1 C16 C17 C18 -178.4(4) . . . . ?
C21 C16 C17 C24 178.2(4) . . . . ?
N1 C16 C17 C24 4.3(7) . . . . ?
C16 C17 C18 C19 1.5(8) . . . . ?
C24 C17 C18 C19 178.9(5) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C18 C19 C20 C21 -1.8(9) . . . . ?
C19 C20 C21 C16 -1.0(8) . . . . ?
C19 C20 C21 C22 176.9(5) . . . . ?
C17 C16 C21 C20 4.2(7) . . . . ?
N1 C16 C21 C20 178.3(4) . . . . ?
C17 C16 C21 C22 -173.8(5) . . . . ?
N1 C16 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 -110.8(6) . . . . ?
C16 C21 C22 C23 67.0(7) . . . . ?
C18 C17 C24 C25 -82.0(6) . . . . ?
C16 C17 C24 C25 95.3(6) . . . . ?
C41 N2 C26 C27 -5.5(8) . . . . ?
Cu2 N2 C26 C27 170.2(4) . . . . ?
C41 N2 C26 C28 -179.6(4) . . . . ?
Cu2 N2 C26 C28 -3.8(6) . . . . ?
N2 C26 C28 C29 -128.4(5) . . . . ?
C27 C26 C28 C29 57.1(6) . . . . ?
N2 C26 C28 S2 -7.7(6) . . . . ?
C27 C26 C28 S2 177.8(4) . . . . ?
Cu1 S2 C28 C29 -146.1(3) . . . . ?
Cu2 S2 C28 C29 138.3(3) . . . . ?
Cu1 S2 C28 C26 89.0(4) . . . . ?
Cu2 S2 C28 C26 13.4(4) . . . . ?
C31' N8 C29 C28 169.5(8) . . . . ?
C31 N8 C29 C28 -176.6(8) . . . . ?
C31' N8 C29 C30 -8.3(10) . . . . ?
C31 N8 C29 C30 5.6(10) . . . . ?
C26 C28 C29 N8 20.6(7) . . . . ?
S2 C28 C29 N8 -105.7(5) . . . . ?
C26 C28 C29 C30 -161.4(4) . . . . ?
S2 C28 C29 C30 72.3(5) . . . . ?
C29 N8 C31 C32 -108.1(7) . . . . ?
C31' N8 C31 C32 11(3) . . . . ?
C29 N8 C31 C36 76.3(9) . . . . ?
C31' N8 C31 C36 -164(3) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
N8 C31 C32 C33 -176.1(8) . . . . ?
C36 C31 C32 C39 178.8(8) . . . . ?
N8 C31 C32 C39 2.6(12) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C39 C32 C33 C34 -178.9(7) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C35 C36 C37 -178.8(8) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
N8 C31 C36 C35 175.2(10) . . . . ?
C32 C31 C36 C37 178.9(7) . . . . ?
N8 C31 C36 C37 -5.9(12) . . . . ?
C35 C36 C37 C38 -94.8(13) . . . . ?
C31 C36 C37 C38 86.3(13) . . . . ?
C33 C32 C39 C40 -70.5(16) . . . . ?
C31 C32 C39 C40 110.7(16) . . . . ?
C29 N8 C31' C32' -74.7(9) . . . . ?
C31 N8 C31' C32' -143(3) . . . . ?
C29 N8 C31' C36' 100.1(7) . . . . ?
C31 N8 C31' C36' 32(3) . . . . ?
C36' C31' C32' C33' 0.0 . . . . ?
N8 C31' C32' C33' 174.5(10) . . . . ?
C36' C31' C32' C39' -178.0(5) . . . . ?
N8 C31' C32' C39' -3.5(11) . . . . ?
C31' C32' C33' C34' 0.0 . . . . ?
C39' C32' C33' C34' 177.7(6) . . . . ?
C32' C33' C34' C35' 0.0 . . . . ?
C33' C34' C35' C36' 0.0 . . . . ?
C34' C35' C36' C31' 0.0 . . . . ?
C34' C35' C36' C37' 177.8(6) . . . . ?
C32' C31' C36' C35' 0.0 . . . . ?
N8 C31' C36' C35' -175.2(8) . . . . ?
C32' C31' C36' C37' -177.5(7) . . . . ?
N8 C31' C36' C37' 7.3(10) . . . . ?
C35' C36' C37' C38' 101.8(13) . . . . ?
C31' C36' C37' C38' -80.6(13) . . . . ?
C31' C32' C39' C40' -162.4(12) . . . . ?
C33' C32' C39' C40' 19.7(12) . . . . ?
C26 N2 C41 C46 82.1(7) . . . . ?
Cu2 N2 C41 C46 -93.6(5) . . . . ?
C26 N2 C41 C42 -103.0(6) . . . . ?
Cu2 N2 C41 C42 81.3(5) . . . . ?
C46 C41 C42 C43 -2.8(9) . . . . ?
N2 C41 C42 C43 -177.7(5) . . . . ?
C46 C41 C42 C49 172.1(6) . . . . ?
N2 C41 C42 C49 -2.8(8) . . . . ?
C41 C42 C43 C44 0.4(10) . . . . ?
C49 C42 C43 C44 -174.5(6) . . . . ?
C42 C43 C44 C45 1.4(10) . . . . ?
C43 C44 C45 C46 -0.9(9) . . . . ?
C42 C41 C46 C45 3.3(9) . . . . ?
N2 C41 C46 C45 178.0(5) . . . . ?
C42 C41 C46 C47 -178.9(5) . . . . ?
N2 C41 C46 C47 -4.2(8) . . . . ?
C44 C45 C46 C41 -1.4(9) . . . . ?
C44 C45 C46 C47 -179.3(5) . . . . ?
C41 C46 C47 C48 94.6(7) . . . . ?
C45 C46 C47 C48 -87.6(7) . . . . ?
C43 C42 C49 C50 -91.0(7) . . . . ?
C41 C42 C49 C50 94.3(7) . . . . ?
C66 N4 C51 C52 -1.7(8) . . . . ?
Cu4 N4 C51 C52 175.3(4) . . . . ?
C66 N4 C51 C53 -178.7(4) . . . . ?
Cu4 N4 C51 C53 -1.6(6) . . . . ?
N4 C51 C53 C54 -122.7(5) . . . . ?
C52 C51 C53 C54 60.0(6) . . . . ?
N4 C51 C53 S4 -4.8(6) . . . . ?
C52 C51 C53 S4 177.9(4) . . . . ?
Cu3 S4 C53 C54 -151.3(3) . . . . ?
Cu4 S4 C53 C54 131.3(3) . . . . ?
Cu3 S4 C53 C51 85.1(4) . . . . ?
Cu4 S4 C53 C51 7.7(4) . . . . ?
C56 N5 C54 C53 170.8(4) . . . . ?
C56 N5 C54 C55 -4.6(8) . . . . ?
C51 C53 C54 N5 25.6(6) . . . . ?
S4 C53 C54 N5 -98.4(5) . . . . ?
C51 C53 C54 C55 -158.5(4) . . . . ?
S4 C53 C54 C55 77.6(4) . . . . ?
C54 N5 C56 C61 87.9(6) . . . . ?
C54 N5 C56 C57 -97.5(6) . . . . ?
C61 C56 C57 C58 -0.8(8) . . . . ?
N5 C56 C57 C58 -175.3(5) . . . . ?
C61 C56 C57 C64 179.4(5) . . . . ?
N5 C56 C57 C64 4.8(8) . . . . ?
C56 C57 C58 C59 -0.2(8) . . . . ?
C64 C57 C58 C59 179.7(5) . . . . ?
C57 C58 C59 C60 0.9(9) . . . . ?
C58 C59 C60 C61 -0.6(10) . . . . ?
C59 C60 C61 C56 -0.3(9) . . . . ?
C59 C60 C61 C62 177.6(6) . . . . ?
C57 C56 C61 C60 1.0(8) . . . . ?
N5 C56 C61 C60 175.4(5) . . . . ?
C57 C56 C61 C62 -177.0(5) . . . . ?
N5 C56 C61 C62 -2.6(8) . . . . ?
C60 C61 C62 C63 5.8(9) . . . . ?
C56 C61 C62 C63 -176.3(6) . . . . ?
C58 C57 C64 C65 -83.9(7) . . . . ?
C56 C57 C64 C65 95.9(6) . . . . ?
C51 N4 C66 C67 -101.0(6) . . . . ?
Cu4 N4 C66 C67 81.9(6) . . . . ?
C51 N4 C66 C71 85.0(6) . . . . ?
Cu4 N4 C66 C71 -92.1(5) . . . . ?
C71 C66 C67 C68 -1.5(9) . . . . ?
N4 C66 C67 C68 -175.4(5) . . . . ?
C71 C66 C67 C74 171.4(6) . . . . ?
N4 C66 C67 C74 -2.4(9) . . . . ?
C66 C67 C68 C69 -1.1(10) . . . . ?
C74 C67 C68 C69 -174.2(6) . . . . ?
C67 C68 C69 C70 2.1(11) . . . . ?
C68 C69 C70 C71 -0.6(10) . . . . ?
C69 C70 C71 C66 -2.0(9) . . . . ?
C69 C70 C71 C72 179.7(6) . . . . ?
C67 C66 C71 C70 3.0(8) . . . . ?
N4 C66 C71 C70 176.7(5) . . . . ?
C67 C66 C71 C72 -178.7(6) . . . . ?
N4 C66 C71 C72 -5.0(8) . . . . ?
C70 C71 C72 C73 -92.1(8) . . . . ?
C66 C71 C72 C73 89.7(8) . . . . ?
C66 C67 C74 C75 94.9(7) . . . . ?
C68 C67 C74 C75 -92.3(8) . . . . ?
C91 N3 C76 C77 3.9(8) . . . . ?
Cu3 N3 C76 C77 -171.3(4) . . . . ?
C91 N3 C76 C78 -178.4(4) . . . . ?
Cu3 N3 C76 C78 6.4(6) . . . . ?
N3 C76 C78 C79 121.8(5) . . . . ?
C77 C76 C78 C79 -60.3(6) . . . . ?
N3 C76 C78 S3 0.8(6) . . . . ?
C77 C76 C78 S3 178.7(4) . . . . ?
Cu2 S3 C78 C76 -84.9(4) . . . . ?
Cu3 S3 C78 C76 -6.4(4) . . . . ?
Cu2 S3 C78 C79 149.8(3) . . . . ?
Cu3 S3 C78 C79 -131.7(3) . . . . ?
C81 N7 C79 C80 -0.1(9) . . . . ?
C81 N7 C79 C78 -176.2(5) . . . . ?
C76 C78 C79 N7 -26.9(7) . . . . ?
S3 C78 C79 N7 99.4(5) . . . . ?
C76 C78 C79 C80 156.5(5) . . . . ?
S3 C78 C79 C80 -77.2(5) . . . . ?
C79 N7 C81 C86 84.3(8) . . . . ?
C79 N7 C81 C82 -104.5(7) . . . . ?
C86 C81 C82 C83 -5.7(12) . . . . ?
N7 C81 C82 C83 -176.3(7) . . . . ?
C86 C81 C82 C89 176.5(8) . . . . ?
N7 C81 C82 C89 5.9(11) . . . . ?
C81 C82 C83 C84 3.6(13) . . . . ?
C89 C82 C83 C84 -178.4(9) . . . . ?
C82 C83 C84 C85 -0.6(19) . . . . ?
C83 C84 C85 C86 -0.9(19) . . . . ?
C82 C81 C86 C85 4.3(12) . . . . ?
N7 C81 C86 C85 175.0(7) . . . . ?
C82 C81 C86 C87 -174.0(7) . . . . ?
N7 C81 C86 C87 -3.4(12) . . . . ?
C84 C85 C86 C81 -0.9(15) . . . . ?
C84 C85 C86 C87 177.5(10) . . . . ?
C81 C86 C87 C88 171.8(8) . . . . ?
C85 C86 C87 C88 -6.5(14) . . . . ?
C83 C82 C89 C90 -100.9(9) . . . . ?
C81 C82 C89 C90 76.8(10) . . . . ?
C76 N3 C91 C92 -104.2(6) . . . . ?
Cu3 N3 C91 C92 70.9(6) . . . . ?
C76 N3 C91 C96 83.4(6) . . . . ?
Cu3 N3 C91 C96 -101.5(5) . . . . ?
C96 C91 C92 C93 -2.0(8) . . . . ?
N3 C91 C92 C93 -174.2(5) . . . . ?
C96 C91 C92 C99 178.7(5) . . . . ?
N3 C91 C92 C99 6.5(8) . . . . ?
C91 C92 C93 C94 0.7(9) . . . . ?
C99 C92 C93 C94 180.0(6) . . . . ?
C92 C93 C94 C95 -0.1(10) . . . . ?
C93 C94 C95 C96 0.9(11) . . . . ?
C94 C95 C96 C91 -2.2(9) . . . . ?
C94 C95 C96 C97 175.7(6) . . . . ?
C92 C91 C96 C95 2.8(8) . . . . ?
N3 C91 C96 C95 175.0(5) . . . . ?
C92 C91 C96 C97 -175.1(6) . . . . ?
N3 C91 C96 C97 -2.8(8) . . . . ?
C95 C96 C97 C98 -101.1(7) . . . . ?
C91 C96 C97 C98 76.6(8) . . . . ?
C93 C92 C99 C100 -82.7(8) . . . . ?
C91 C92 C99 C100 96.5(7) . . . . ?
