#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:08:10 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709859.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_7709859
loop_
_publ_author_name
'You, Xin'
'Hong, Zhao-Guo'
'Shi, Sheng-Mei'
'Bian, He-Dong'
'Zhang, Yun-Liang'
'Zhang, Liang-Liang'
'Huang, Fu-Ping'
'Zhao, Shu-Lin'
'Liang, Hong'
_publ_section_title
;
 Rational construction of a triphenylphosphine-modified tetra-nuclear
 Cu(i) coordinated cluster for enhanced chemodynamic therapy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00063F
_journal_year                    2022
_chemical_formula_moiety         '2(C44 H40 Cu2 N8 O4 P2 S2)'
_chemical_formula_sum            'C88 H80 Cu4 N16 O8 P4 S4'
_chemical_formula_weight         1995.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-11-12 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.6403(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.17370(17)
_cell_length_b                   11.66423(5)
_cell_length_c                   29.95363(18)
_cell_measurement_reflns_used    40009
_cell_measurement_temperature    295.72(11)
_cell_measurement_theta_max      76.8960
_cell_measurement_theta_min      4.1140
_cell_volume                     9189.17(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.72(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.00    --   47.12  -5.00  29.00   50
  2  ω     36.00  63.00   0.50    4.00    --  108.56 -61.00   0.00   54
  3  ω     77.00 105.00   0.50    4.00    --  108.56 -77.00 -60.00   56
  4  ω     66.00 105.00   0.50    4.00    --  108.56 -94.00-120.00   78
  5  ω     52.00  97.00   0.50    4.00    --  108.56 -77.00-180.00   90
  6  ω     59.00 177.00   0.50    4.00    --  108.56   5.00-154.00  236
  7  ω     91.00 170.00   0.50    4.00    --  108.56  15.00 -90.00  158
  8  ω     73.00 121.00   0.50    1.00    --   47.12   5.00-154.00   96
  9  ω     60.00  93.00   0.50    1.00    --   47.12-125.00-120.00   66
 10  ω     40.00  94.00   0.50    4.00    --  108.56-125.00   0.00  108
 11  ω     47.00 112.00   0.50    4.00    --  108.56-131.00  16.52  130
 12  ω     47.00 105.00   0.50    4.00    --  108.56 -94.00  60.00  116
 13  ω     40.00  66.00   0.50    4.00    --  108.56 -61.00  90.00   52
 14  ω     36.00  70.00   0.50    4.00    --  108.56 -61.00 150.00   68
 15  ω     36.00  71.00   0.50    4.00    --  108.56 -61.00-120.00   70
 16  ω      3.00  40.00   0.50    1.00    --   47.12 -37.00-180.00   74
 17  ω    -34.00  22.00   0.50    1.00    --  -47.12   5.00-154.00  112
 18  ω    -70.00 -34.00   0.50    1.00    --  -47.12 -43.00   7.71   72
 19  ω    -95.00 -45.00   0.50    4.00    --  -88.50  -5.00  29.00  100
 20  ω    -64.00 -38.00   0.50    4.00    --  -88.50  61.00 120.00   52
 21  ω   -121.00 -49.00   0.50    1.00    --  -47.12  -5.00  29.00  144
 22  ω   -104.00 -78.00   0.50    1.00    --  -47.12 -43.00   7.71   52
 23  ω   -120.00 -35.00   0.50    1.00    --  -47.12 -42.00 -52.68  170
 24  ω   -131.00-105.00   0.50    4.00    --  -88.50  -5.00  29.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0470323000
_diffrn_orient_matrix_UB_12      -0.0041084000
_diffrn_orient_matrix_UB_13      -0.0108127000
_diffrn_orient_matrix_UB_21      0.0349102000
_diffrn_orient_matrix_UB_22      0.0089340000
_diffrn_orient_matrix_UB_23      0.0558501000
_diffrn_orient_matrix_UB_31      0.0009154000
_diffrn_orient_matrix_UB_32      -0.1317031000
_diffrn_orient_matrix_UB_33      0.0041564000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66181
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.244
_diffrn_reflns_theta_min         2.807
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         18733
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0345
_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)+(0.0469P)²+3.2786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16135
_reflns_number_total             18733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00063f2.cif
_cod_data_source_block           20201121-hfp-yx-q3-repeat
_cod_database_code               7709859
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C86 H86 N86 O86 P86 S86 Cu86 '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.526
_shelx_estimated_absorpt_t_min   0.440
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C80A-C79
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C80) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C81A) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C82A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C80) = Uanis(C80A)
Uanis(C82) = Uanis(C82A)
Uanis(C81) = Uanis(C81A)
Uanis(C66) = Uanis(C66A)
Uanis(C67) = Uanis(C67A)
Uanis(C68) = Uanis(C68A)
Uanis(O4) = Uanis(O4A)
4. Others
 Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=1-FVAR(1)
 Sof(H79)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=FVAR(1)
 Sof(H69A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=1-FVAR(2)
 Sof(H69)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=FVAR(2)
 Sof(O4A)=1-FVAR(3)
 Sof(O4)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C10(H10A,H10B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C69(H69), C69(H69A), C70(H70), C72(H72),
 C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C79(H79A),
 C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C66(H66), C67(H67), C68(H68),
  C80(H80), C81(H81), C82(H82), C66A(H66A), C67A(H67A), C68A(H68A), C80A(H80A),
 C81A(H81A), C82A(H82A)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.521
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.80689(2) 0.08012(2) 0.33246(2) 0.04231(7) Uani 1 1 d . . . . .
Cu2 Cu 0.81545(2) 0.24287(2) 0.22835(2) 0.04215(7) Uani 1 1 d . . . . .
S1 S 0.66942(2) 0.06207(4) 0.23338(2) 0.04069(10) Uani 1 1 d . . . . .
S2 S 0.76942(2) 0.25825(4) 0.33196(2) 0.03929(10) Uani 1 1 d . . . . .
P2 P 0.86801(2) 0.26272(4) 0.19118(2) 0.04385(11) Uani 1 1 d . . . . .
P1 P 0.87880(2) 0.06225(5) 0.40301(2) 0.04218(11) Uani 1 1 d . . . . .
O1 O 0.55788(7) -0.2051(3) 0.21654(9) 0.1074(9) Uani 1 1 d . . . . .
O2 O 0.61381(6) -0.12752(15) 0.28586(6) 0.0600(4) Uani 1 1 d . . . . .
O3 O 0.85737(9) 0.45966(19) 0.42043(7) 0.0801(5) Uani 1 1 d . . . . .
N1 N 0.75111(6) -0.04020(14) 0.31127(6) 0.0426(4) Uani 1 1 d . . . . .
N2 N 0.76220(7) -0.14925(16) 0.32950(8) 0.0563(5) Uani 1 1 d . . . . .
N3 N 0.72683(7) -0.21867(16) 0.30292(8) 0.0585(5) Uani 1 1 d . . . . .
N4 N 0.69174(6) -0.15541(14) 0.26631(7) 0.0455(4) Uani 1 1 d . . . . .
N5 N 0.81630(6) 0.36207(14) 0.27873(6) 0.0417(3) Uani 1 1 d . . . . .
N6 N 0.83133(8) 0.47131(16) 0.27539(7) 0.0552(5) Uani 1 1 d . . . . .
N7 N 0.81967(9) 0.53969(16) 0.30234(8) 0.0619(5) Uani 1 1 d . . . . .
N8 N 0.79655(8) 0.47528(14) 0.32417(7) 0.0497(4) Uani 1 1 d . . . . .
C1 C 0.70623(7) -0.04463(16) 0.27165(7) 0.0378(4) Uani 1 1 d . . . . .
C2 C 0.64428(8) -0.2045(2) 0.23106(9) 0.0548(5) Uani 1 1 d . . . . .
H2A H 0.6482 -0.2870 0.2303 0.066 Uiso 1 1 calc R U . . .
H2B H 0.6367 -0.1751 0.1983 0.066 Uiso 1 1 calc R U . . .
C3 C 0.60019(9) -0.1789(2) 0.24284(9) 0.0577(5) Uani 1 1 d . . . . .
C4 C 0.57369(11) -0.0953(3) 0.29910(12) 0.0776(8) Uani 1 1 d . . . . .
H4A H 0.5534 -0.0361 0.2772 0.116 Uiso 1 1 calc R U . . .
H4B H 0.5882 -0.0675 0.3326 0.116 Uiso 1 1 calc R U . . .
H4C H 0.5527 -0.1608 0.2964 0.116 Uiso 1 1 calc R U . . .
C5 C 0.79480(7) 0.36510(16) 0.31011(6) 0.0377(4) Uani 1 1 d . . . . .
C6 C 0.77876(11) 0.5238(2) 0.35847(10) 0.0641(6) Uani 1 1 d . . . . .
H6A H 0.7456 0.4918 0.3513 0.077 Uiso 1 1 calc R U . . .
H6B H 0.7746 0.6059 0.3530 0.077 Uiso 1 1 calc R U . . .
C7 C 0.81355(14) 0.5025(3) 0.41189(11) 0.0841(9) Uani 1 1 d . . . . .
C8 C 0.89376(18) 0.4383(4) 0.47160(13) 0.1238(15) Uani 1 1 d . . . . .
H8A H 0.9267 0.4239 0.4729 0.186 Uiso 1 1 calc R U . . .
H8B H 0.8831 0.3727 0.4841 0.186 Uiso 1 1 calc R U . . .
H8C H 0.8954 0.5041 0.4915 0.186 Uiso 1 1 calc R U . . .
C17 C 0.87229(8) 0.0679(2) 0.46109(8) 0.0535(5) Uani 1 1 d . . . . .
C18 C 0.83634(11) 0.1411(3) 0.46326(10) 0.0769(8) Uani 1 1 d . . . . .
H18 H 0.8160 0.1837 0.4355 0.092 Uiso 1 1 calc R U . . .
C19 C 0.83000(14) 0.1520(4) 0.50611(12) 0.0986(11) Uani 1 1 d . . . . .
H19 H 0.8060 0.2031 0.5072 0.118 Uiso 1 1 calc R U . . .
C20 C 0.85860(14) 0.0885(4) 0.54672(12) 0.1024(12) Uani 1 1 d . . . . .
H20 H 0.8542 0.0963 0.5755 0.123 Uiso 1 1 calc R U . . .
C21 C 0.89371(14) 0.0135(4) 0.54521(11) 0.0998(12) Uani 1 1 d . . . . .
H21 H 0.9127 -0.0310 0.5729 0.120 Uiso 1 1 calc R U . . .
C22 C 0.90134(11) 0.0027(3) 0.50254(9) 0.0774(8) Uani 1 1 d . . . . .
H22 H 0.9257 -0.0478 0.5019 0.093 Uiso 1 1 calc R U . . .
C23 C 0.91264(8) -0.07202(19) 0.40657(7) 0.0482(5) Uani 1 1 d . . . . .
C24 C 0.88811(9) -0.1740(2) 0.40591(10) 0.0652(6) Uani 1 1 d . . . . .
H24 H 0.8565 -0.1726 0.4064 0.078 Uiso 1 1 calc R U . . .
C25 C 0.91018(11) -0.2782(2) 0.40448(11) 0.0739(8) Uani 1 1 d . . . . .
H25 H 0.8933 -0.3461 0.4040 0.089 Uiso 1 1 calc R U . . .
C26 C 0.95652(12) -0.2817(3) 0.40385(12) 0.0782(8) Uani 1 1 d . . . . .
H26 H 0.9715 -0.3518 0.4034 0.094 Uiso 1 1 calc R U . . .
C27 C 0.98099(12) -0.1822(3) 0.40380(12) 0.0807(8) Uani 1 1 d . . . . .
H27 H 1.0124 -0.1847 0.4028 0.097 Uiso 1 1 calc R U . . .
C28 C 0.95940(10) -0.0776(2) 0.40517(10) 0.0635(6) Uani 1 1 d . . . . .
H28 H 0.9765 -0.0103 0.4051 0.076 Uiso 1 1 calc R U . . .
C29 C 0.92651(8) 0.17241(18) 0.41215(7) 0.0473(5) Uani 1 1 d . . . . .
C30 C 0.97055(10) 0.1852(3) 0.45603(9) 0.0714(7) Uani 1 1 d . . . . .
H30 H 0.9761 0.1376 0.4828 0.086 Uiso 1 1 calc R U . . .
C31 C 1.00587(12) 0.2678(3) 0.46010(12) 0.0919(11) Uani 1 1 d . . . . .
H31 H 1.0355 0.2742 0.4893 0.110 Uiso 1 1 calc R U . . .
C32 C 0.99771(12) 0.3410(3) 0.42129(13) 0.0936(11) Uani 1 1 d . . . . .
H32 H 1.0217 0.3968 0.4244 0.112 Uiso 1 1 calc R U . . .
C33 C 0.95412(12) 0.3313(3) 0.37811(12) 0.0863(10) Uani 1 1 d . . . . .
H33 H 0.9481 0.3809 0.3518 0.104 Uiso 1 1 calc R U . . .
C34 C 0.91896(9) 0.2467(2) 0.37399(9) 0.0620(6) Uani 1 1 d . . . . .
H34 H 0.8895 0.2402 0.3446 0.074 Uiso 1 1 calc R U . . .
C35 C 0.93634(8) 0.2396(2) 0.23029(9) 0.0526(5) Uani 1 1 d . . . . .
C36 C 0.95005(10) 0.1791(3) 0.27294(11) 0.0823(9) Uani 1 1 d . . . . .
H36 H 0.9250 0.1537 0.2820 0.099 Uiso 1 1 calc R U . . .
C37 C 1.00071(12) 0.1544(4) 0.30329(13) 0.1035(12) Uani 1 1 d . . . . .
H37 H 1.0090 0.1126 0.3322 0.124 Uiso 1 1 calc R U . . .
C38 C 1.03791(11) 0.1899(3) 0.29149(14) 0.0887(10) Uani 1 1 d . . . . .
H38 H 1.0718 0.1736 0.3121 0.106 Uiso 1 1 calc R U . . .
C39 C 1.02514(11) 0.2498(3) 0.24906(15) 0.0870(10) Uani 1 1 d . . . . .
H39 H 1.0506 0.2740 0.2404 0.104 Uiso 1 1 calc R U . . .
C40 C 0.97483(10) 0.2761(3) 0.21818(12) 0.0729(7) Uani 1 1 d . . . . .
H40 H 0.9669 0.3181 0.1894 0.087 Uiso 1 1 calc R U . . .
C41 C 0.85479(8) 0.16299(18) 0.13967(8) 0.0480(5) Uani 1 1 d . . . . .
C42 C 0.81669(9) 0.0836(2) 0.12897(9) 0.0577(5) Uani 1 1 d . . . . .
H42 H 0.7971 0.0843 0.1465 0.069 Uiso 1 1 calc R U . . .
C43 C 0.80722(12) 0.0020(3) 0.09196(10) 0.0756(8) Uani 1 1 d . . . . .
H43 H 0.7814 -0.0516 0.0849 0.091 Uiso 1 1 calc R U . . .
C44 C 0.83597(12) 0.0008(3) 0.06598(10) 0.0792(8) Uani 1 1 d . . . . .
H44 H 0.8299 -0.0541 0.0415 0.095 Uiso 1 1 calc R U . . .
C45 C 0.87325(13) 0.0794(3) 0.07574(11) 0.0801(8) Uani 1 1 d . . . . .
H45 H 0.8925 0.0785 0.0578 0.096 Uiso 1 1 calc R U . . .
C46 C 0.88293(11) 0.1611(3) 0.11229(10) 0.0683(7) Uani 1 1 d . . . . .
H46 H 0.9085 0.2150 0.1185 0.082 Uiso 1 1 calc R U . . .
C47 C 0.86479(10) 0.4026(2) 0.16268(9) 0.0563(5) Uani 1 1 d . . . . .
C48 C 0.83180(13) 0.4230(3) 0.11444(12) 0.0814(8) Uani 1 1 d . . . . .
H48 H 0.8134 0.3629 0.0942 0.098 Uiso 1 1 calc R U . . .
C49 C 0.82585(18) 0.5353(4) 0.09564(17) 0.1102(14) Uani 1 1 d . . . . .
H49 H 0.8029 0.5498 0.0630 0.132 Uiso 1 1 calc R U . . .
C50 C 0.8534(2) 0.6227(3) 0.1248(2) 0.1186(16) Uani 1 1 d . . . . .
H50 H 0.8497 0.6966 0.1122 0.142 Uiso 1 1 calc R U . . .
C51 C 0.8866(2) 0.6014(3) 0.1731(2) 0.1149(14) Uani 1 1 d . U . . .
H51 H 0.9057 0.6613 0.1929 0.138 Uiso 1 1 calc R U . . .
C52 C 0.89207(14) 0.4929(2) 0.19242(13) 0.0831(9) Uani 1 1 d . U . . .
H52 H 0.9141 0.4799 0.2255 0.100 Uiso 1 1 calc R U . . .
O4 O 0.7979(3) 0.5038(10) 0.4449(2) 0.136(3) Uani 0.668(13) 1 d . U P A 1
O4A O 0.8086(7) 0.5715(19) 0.4407(5) 0.136(3) Uani 0.332(13) 1 d . U P A 2
Cu3 Cu 0.32349(2) 0.27019(2) 0.31751(2) 0.04421(8) Uani 1 1 d . . . . .
Cu4 Cu 0.29231(2) 0.43831(2) 0.20136(2) 0.04545(8) Uani 1 1 d . . . . .
S3 S 0.17602(2) 0.25987(4) 0.26137(2) 0.04067(10) Uani 1 1 d . . . . .
S4 S 0.29758(2) 0.44969(4) 0.33230(2) 0.04321(11) Uani 1 1 d . . . . .
P4 P 0.40312(2) 0.23375(5) 0.37620(2) 0.04525(12) Uani 1 1 d . . . . .
P3 P 0.30971(2) 0.47223(5) 0.13580(2) 0.04654(12) Uani 1 1 d . . . . .
O5 O 0.09416(7) -0.10820(19) 0.27815(8) 0.0829(6) Uani 1 1 d . . . . .
O6 O 0.15275(9) -0.0179(2) 0.34237(8) 0.0969(7) Uani 1 1 d . . . . .
O7 O 0.40228(9) 0.6313(2) 0.40417(7) 0.0870(6) Uani 1 1 d . . . . .
O8 O 0.38155(12) 0.7766(3) 0.44003(12) 0.1376(12) Uani 1 1 d . . . . .
N9 N 0.26940(6) 0.15351(14) 0.31343(7) 0.0457(4) Uani 1 1 d . . . . .
N10 N 0.28526(7) 0.04369(16) 0.32752(8) 0.0569(5) Uani 1 1 d . . . . .
N11 N 0.24726(8) -0.02492(16) 0.31226(8) 0.0609(5) Uani 1 1 d . . . . .
N12 N 0.20530(7) 0.03978(14) 0.28779(7) 0.0471(4) Uani 1 1 d . . . . .
N13 N 0.31590(7) 0.55319(14) 0.25814(7) 0.0473(4) Uani 1 1 d . . . . .
N14 N 0.32850(9) 0.66094(16) 0.24961(8) 0.0617(5) Uani 1 1 d . . . . .
N15 N 0.33155(9) 0.72878(16) 0.28436(8) 0.0664(6) Uani 1 1 d . . . . .
N16 N 0.32114(8) 0.66566(15) 0.31671(7) 0.0532(4) Uani 1 1 d . . . . .
C9 C 0.21881(7) 0.15064(15) 0.28863(7) 0.0382(4) Uani 1 1 d . . . . .
C10 C 0.15559(9) -0.01235(19) 0.26394(9) 0.0534(5) Uani 1 1 d . . . . .
H10A H 0.1576 -0.0803 0.2462 0.064 Uiso 1 1 calc R U . . .
H10B H 0.1323 0.0409 0.2399 0.064 Uiso 1 1 calc R U . . .
C11 C 0.13509(9) -0.0449(2) 0.30033(9) 0.0563(5) Uani 1 1 d . . . . .
C12 C 0.07031(13) -0.1494(4) 0.30848(16) 0.1198(16) Uani 1 1 d . . . . .
H12A H 0.0414 -0.1958 0.2887 0.180 Uiso 1 1 calc R U . . .
H12B H 0.0594 -0.0854 0.3216 0.180 Uiso 1 1 calc R U . . .
H12C H 0.0942 -0.1944 0.3353 0.180 Uiso 1 1 calc R U . . .
C13 C 0.31144(7) 0.55662(16) 0.30046(7) 0.0419(4) Uani 1 1 d . . . . .
C14 C 0.32162(12) 0.7178(2) 0.36096(11) 0.0678(7) Uani 1 1 d . . . . .
H14A H 0.2957 0.6814 0.3682 0.081 Uiso 1 1 calc R U . . .
H14B H 0.3126 0.7981 0.3542 0.081 Uiso 1 1 calc R U . . .
C15 C 0.37219(12) 0.7095(3) 0.40644(11) 0.0756(8) Uani 1 1 d . . . . .
C16 C 0.45078(18) 0.6123(5) 0.44791(15) 0.1407(19) Uani 1 1 d . . . . .
H16A H 0.4702 0.5554 0.4404 0.211 Uiso 1 1 calc R U . . .
H16B H 0.4442 0.5863 0.4750 0.211 Uiso 1 1 calc R U . . .
H16C H 0.4696 0.6828 0.4569 0.211 Uiso 1 1 calc R U . . .
C53 C 0.41120(9) 0.2237(2) 0.44027(8) 0.0564(5) Uani 1 1 d . . . . .
C54 C 0.38567(13) 0.3020(3) 0.45518(11) 0.0861(9) Uani 1 1 d . . . . .
H54 H 0.3657 0.3576 0.4331 0.103 Uiso 1 1 calc R U . . .
C55 C 0.38929(16) 0.2994(4) 0.50338(13) 0.1074(13) Uani 1 1 d . . . . .
H55 H 0.3719 0.3531 0.5131 0.129 Uiso 1 1 calc R U . . .
C56 C 0.41833(16) 0.2178(4) 0.53592(12) 0.0990(11) Uani 1 1 d . . . . .
H56 H 0.4202 0.2151 0.5677 0.119 Uiso 1 1 calc R U . . .
C57 C 0.44452(16) 0.1407(4) 0.52211(11) 0.0992(11) Uani 1 1 d . . . . .
H57 H 0.4649 0.0862 0.5447 0.119 Uiso 1 1 calc R U . . .
C58 C 0.44103(13) 0.1428(3) 0.47426(10) 0.0829(9) Uani 1 1 d . . . . .
H58 H 0.4589 0.0893 0.4650 0.100 Uiso 1 1 calc R U . . .
C59 C 0.43283(8) 0.1031(2) 0.36729(8) 0.0488(5) Uani 1 1 d . . . . .
C60 C 0.41435(10) -0.0036(2) 0.37100(11) 0.0678(7) Uani 1 1 d . . . . .
H60 H 0.3885 -0.0096 0.3812 0.081 Uiso 1 1 calc R U . . .
C61 C 0.43388(10) -0.1021(2) 0.35973(11) 0.0705(7) Uani 1 1 d . . . . .
H61 H 0.4210 -0.1732 0.3626 0.085 Uiso 1 1 calc R U . . .
C62 C 0.47098(11) -0.0966(3) 0.34481(12) 0.0769(8) Uani 1 1 d . . . . .
H62 H 0.4845 -0.1632 0.3383 0.092 Uiso 1 1 calc R U . . .
C63 C 0.48847(15) 0.0072(3) 0.33944(18) 0.1138(14) Uani 1 1 d . . . . .
H63 H 0.5131 0.0121 0.3276 0.137 Uiso 1 1 calc R U . . .
C64 C 0.47021(13) 0.1059(3) 0.35130(14) 0.0884(10) Uani 1 1 d . . . . .
H64 H 0.4837 0.1762 0.3484 0.106 Uiso 1 1 calc R U . . .
C65 C 0.45003(9) 0.3423(2) 0.37992(9) 0.0605(6) Uani 1 1 d . . . . .
C69 C 0.47179(15) 0.5048(3) 0.34340(13) 0.0909(10) Uani 1 1 d . . . . .
H69 H 0.4619 0.5630 0.3199 0.109 Uiso 0.844(4) 1 calc R U P B 1
H69A H 0.4729 0.5291 0.3143 0.109 Uiso 0.156(4) 1 calc R U P B 2
C70 C 0.43670(11) 0.4241(2) 0.34326(10) 0.0635(6) Uani 1 1 d . . . . .
H70 H 0.4038 0.4254 0.3181 0.076 Uiso 1 1 calc R U . . .
C71 C 0.37421(9) 0.51444(19) 0.14725(9) 0.0529(5) Uani 1 1 d . . . . .
C72 C 0.41268(10) 0.4985(3) 0.19333(12) 0.0804(8) Uani 1 1 d . . . . .
H72 H 0.4056 0.4666 0.2181 0.096 Uiso 1 1 calc R U . . .
C73 C 0.46261(12) 0.5296(4) 0.20383(15) 0.1013(12) Uani 1 1 d . . . . .
H73 H 0.4885 0.5186 0.2355 0.122 Uiso 1 1 calc R U . . .
C74 C 0.47335(11) 0.5760(3) 0.16774(15) 0.0850(9) Uani 1 1 d . . . . .
H74 H 0.5066 0.5953 0.1745 0.102 Uiso 1 1 calc R U . . .
C75 C 0.43508(12) 0.5944(3) 0.12153(13) 0.0801(8) Uani 1 1 d . . . . .
H75 H 0.4423 0.6273 0.0970 0.096 Uiso 1 1 calc R U . . .
C76 C 0.38573(11) 0.5643(3) 0.11109(11) 0.0690(7) Uani 1 1 d . . . . .
H76 H 0.3599 0.5775 0.0796 0.083 Uiso 1 1 calc R U . . .
C77 C 0.29601(10) 0.3486(2) 0.09443(10) 0.0644(6) Uani 1 1 d . . . . .
C78 C 0.26211(15) 0.2690(3) 0.09594(12) 0.0864(9) Uani 1 1 d . . . . .
H78 H 0.2469 0.2808 0.1172 0.104 Uiso 1 1 calc R U . . .
C79 C 0.25009(18) 0.1721(3) 0.06681(14) 0.1086(13) Uani 1 1 d D . . . .
H79 H 0.2305 0.1135 0.0707 0.130 Uiso 0.545(7) 1 calc R U P C 1
H79A H 0.2213 0.1302 0.0624 0.130 Uiso 0.455(7) 1 calc R U P C 2
C83 C 0.27299(9) 0.5890(2) 0.09537(8) 0.0529(5) Uani 1 1 d . . . . .
C84 C 0.23226(12) 0.5720(3) 0.05001(11) 0.0833(9) Uani 1 1 d . . . . .
H84 H 0.2228 0.4981 0.0378 0.100 Uiso 1 1 calc R U . . .
C85 C 0.20517(15) 0.6668(4) 0.02237(12) 0.1083(13) Uani 1 1 d . . . . .
H85 H 0.1774 0.6556 -0.0080 0.130 Uiso 1 1 calc R U . . .
C86 C 0.21930(15) 0.7756(4) 0.03973(14) 0.0950(11) Uani 1 1 d . . . . .
H86 H 0.2017 0.8380 0.0207 0.114 Uiso 1 1 calc R U . . .
C87 C 0.25845(12) 0.7929(3) 0.08405(13) 0.0789(8) Uani 1 1 d . . . . .
H87 H 0.2675 0.8672 0.0958 0.095 Uiso 1 1 calc R U . . .
C88 C 0.28544(10) 0.7008(2) 0.11236(10) 0.0639(6) Uani 1 1 d . . . . .
H88 H 0.3123 0.7139 0.1432 0.077 Uiso 1 1 calc R U . . .
C66 C 0.50159(12) 0.3360(3) 0.41657(12) 0.0712(9) Uani 0.844(4) 1 d . . P B 1
H66 H 0.5116 0.2793 0.4408 0.085 Uiso 0.844(4) 1 calc R U P B 1
C67 C 0.53648(14) 0.4154(4) 0.41562(17) 0.0924(13) Uani 0.844(4) 1 d . . P B 1
H67 H 0.5699 0.4127 0.4399 0.111 Uiso 0.844(4) 1 calc R U P B 1
C68 C 0.52269(19) 0.4974(5) 0.37965(18) 0.0986(15) Uani 0.844(4) 1 d . . P B 1
H68 H 0.5469 0.5485 0.3790 0.118 Uiso 0.844(4) 1 calc R U P B 1
C80 C 0.2701(5) 0.1662(9) 0.0288(4) 0.096(2) Uani 0.545(7) 1 d . U P C 1
H80 H 0.2659 0.0991 0.0107 0.115 Uiso 0.545(7) 1 calc R U P C 1
C81 C 0.2942(4) 0.2556(9) 0.0199(4) 0.114(2) Uani 0.545(7) 1 d . U P C 1
H81 H 0.3025 0.2539 -0.0068 0.137 Uiso 0.545(7) 1 calc R U P C 1
C82 C 0.3064(4) 0.3488(8) 0.0506(3) 0.098(2) Uani 0.545(7) 1 d . U P C 1
H82 H 0.3214 0.4127 0.0437 0.118 Uiso 0.545(7) 1 calc R U P C 1
C66A C 0.4795(6) 0.3960(18) 0.4248(7) 0.0712(9) Uani 0.156(4) 1 d . . P B 2
H66A H 0.4773 0.3743 0.4537 0.085 Uiso 0.156(4) 1 calc R U P B 2
C67A C 0.5122(8) 0.483(2) 0.4253(9) 0.0924(13) Uani 0.156(4) 1 d . . P B 2
H67A H 0.5414 0.4988 0.4541 0.111 Uiso 0.156(4) 1 calc R U P B 2
C68A C 0.5019(10) 0.543(3) 0.3850(11) 0.0986(15) Uani 0.156(4) 1 d . . P B 2
H68A H 0.5171 0.6143 0.3873 0.118 Uiso 0.156(4) 1 calc R U P B 2
C80A C 0.2776(6) 0.1381(12) 0.0455(5) 0.096(2) Uani 0.455(7) 1 d D U P C 2
H80A H 0.2725 0.0664 0.0306 0.115 Uiso 0.455(7) 1 calc R U P C 2
C81A C 0.3138(5) 0.2090(11) 0.0455(5) 0.114(2) Uani 0.455(7) 1 d . U P C 2
H81A H 0.3297 0.1927 0.0252 0.137 Uiso 0.455(7) 1 calc R U P C 2
C82A C 0.3283(5) 0.3080(9) 0.0757(4) 0.098(2) Uani 0.455(7) 1 d . U P C 2
H82A H 0.3589 0.3447 0.0827 0.118 Uiso 0.455(7) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S1 112.16(2) . 2_655 ?
P1 Cu1 S1 106.53(2) . 2_655 ?
P1 Cu1 S2 109.29(2) . . ?
N1 Cu1 S1 99.30(5) . 2_655 ?
N1 Cu1 S2 107.58(5) . . ?
N1 Cu1 P1 121.62(5) . . ?
S1 Cu2 S2 110.829(19) 2_655 2_655 ?
P2 Cu2 S1 107.92(2) . 2_655 ?
P2 Cu2 S2 109.03(2) . 2_655 ?
N5 Cu2 S1 108.09(5) . 2_655 ?
N5 Cu2 S2 100.79(5) . 2_655 ?
N5 Cu2 P2 119.95(5) . . ?
Cu2 S1 Cu1 105.44(2) 2_655 2_655 ?
C1 S1 Cu1 107.28(6) . 2_655 ?
C1 S1 Cu2 113.17(7) . 2_655 ?
Cu1 S2 Cu2 105.65(2) . 2_655 ?
C5 S2 Cu1 111.65(7) . . ?
C5 S2 Cu2 104.27(6) . 2_655 ?
C35 P2 Cu2 116.68(8) . . ?
C41 P2 Cu2 114.09(7) . . ?
C41 P2 C35 102.59(10) . . ?
C47 P2 Cu2 114.38(7) . . ?
C47 P2 C35 104.51(11) . . ?
C47 P2 C41 102.94(10) . . ?
C17 P1 Cu1 116.78(7) . . ?
C23 P1 Cu1 113.19(7) . . ?
C23 P1 C17 104.52(11) . . ?
C29 P1 Cu1 114.56(7) . . ?
C29 P1 C17 102.59(10) . . ?
C29 P1 C23 103.69(10) . . ?
C3 O2 C4 116.8(2) . . ?
C7 O3 C8 118.9(3) . . ?
N2 N1 Cu1 119.94(12) . . ?
C1 N1 Cu1 130.52(13) . . ?
C1 N1 N2 106.91(16) . . ?
N3 N2 N1 110.61(17) . . ?
N2 N3 N4 106.43(17) . . ?
N3 N4 C2 121.72(18) . . ?
C1 N4 N3 109.81(16) . . ?
C1 N4 C2 128.19(18) . . ?
N6 N5 Cu2 118.83(12) . . ?
C5 N5 Cu2 132.63(13) . . ?
C5 N5 N6 106.87(16) . . ?
N7 N6 N5 110.70(17) . . ?
N6 N7 N8 106.43(17) . . ?
N7 N8 C6 122.11(18) . . ?
C5 N8 N7 109.79(17) . . ?
C5 N8 C6 128.06(18) . . ?
N1 C1 S1 130.92(15) . . ?
N1 C1 N4 106.23(16) . . ?
N4 C1 S1 122.83(14) . . ?
N4 C2 H2A 108.9 . . ?
N4 C2 H2B 108.9 . . ?
N4 C2 C3 113.28(19) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
O1 C3 O2 123.8(2) . . ?
O1 C3 C2 123.0(2) . . ?
O2 C3 C2 113.19(19) . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 S2 131.25(14) . . ?
N5 C5 N8 106.20(16) . . ?
N8 C5 S2 122.54(15) . . ?
N8 C6 H6A 108.8 . . ?
N8 C6 H6B 108.8 . . ?
N8 C6 C7 114.0(2) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
O3 C7 C6 115.5(2) . . ?
O4 C7 O3 121.0(5) . . ?
O4 C7 C6 122.0(4) . . ?
O4A C7 O3 121.3(9) . . ?
O4A C7 C6 114.1(8) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C17 P1 117.53(18) . . ?
C18 C17 C22 118.7(2) . . ?
C22 C17 P1 123.8(2) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.5(3) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 P1 118.20(18) . . ?
C24 C23 C28 118.0(2) . . ?
C28 C23 P1 123.54(18) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 P1 123.31(18) . . ?
C34 C29 P1 118.81(16) . . ?
C34 C29 C30 117.9(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 121.9(2) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 P2 118.08(18) . . ?
C36 C35 C40 117.5(2) . . ?
C40 C35 P2 124.3(2) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.7(3) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C39 120.0(3) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 P2 118.54(17) . . ?
C42 C41 C46 118.5(2) . . ?
C46 C41 P2 122.94(18) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
C48 C47 P2 121.3(2) . . ?
C48 C47 C52 119.6(3) . . ?
C52 C47 P2 118.7(2) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
S4 Cu3 S3 112.14(2) . 2 ?
P4 Cu3 S3 108.50(2) . 2 ?
P4 Cu3 S4 109.19(2) . . ?
N9 Cu3 S3 104.10(5) . 2 ?
N9 Cu3 S4 107.64(5) . . ?
N9 Cu3 P4 115.25(5) . . ?
S3 Cu4 S4 112.71(2) 2 2 ?
P3 Cu4 S3 112.11(2) . 2 ?
P3 Cu4 S4 104.06(2) . 2 ?
N13 Cu4 S3 105.33(5) . 2 ?
N13 Cu4 S4 103.31(5) . 2 ?
N13 Cu4 P3 119.17(5) . . ?
Cu4 S3 Cu3 104.91(2) 2 2 ?
C9 S3 Cu3 101.20(6) . 2 ?
C9 S3 Cu4 111.97(7) . 2 ?
Cu3 S4 Cu4 104.99(2) . 2 ?
C13 S4 Cu3 111.83(7) . . ?
C13 S4 Cu4 106.66(7) . 2 ?
C53 P4 Cu3 116.65(8) . . ?
C59 P4 Cu3 115.76(7) . . ?
C59 P4 C53 104.18(11) . . ?
C59 P4 C65 101.30(11) . . ?
C65 P4 Cu3 113.93(9) . . ?
C65 P4 C53 103.08(11) . . ?
C71 P3 Cu4 118.87(8) . . ?
C71 P3 C77 104.17(11) . . ?
C71 P3 C83 100.60(10) . . ?
C77 P3 Cu4 112.61(9) . . ?
C77 P3 C83 104.17(12) . . ?
C83 P3 Cu4 114.65(7) . . ?
C11 O5 C12 116.6(3) . . ?
C15 O7 C16 118.4(3) . . ?
N10 N9 Cu3 117.12(13) . . ?
C9 N9 Cu3 133.47(13) . . ?
C9 N9 N10 107.08(16) . . ?
N11 N10 N9 110.54(17) . . ?
N10 N11 N12 106.58(16) . . ?
N11 N12 C10 120.84(17) . . ?
C9 N12 N11 109.65(17) . . ?
C9 N12 C10 129.46(18) . . ?
N14 N13 Cu4 118.09(14) . . ?
C13 N13 Cu4 132.74(13) . . ?
C13 N13 N14 107.23(17) . . ?
N15 N14 N13 110.30(18) . . ?
N14 N15 N16 106.75(17) . . ?
N15 N16 C14 120.62(19) . . ?
C13 N16 N15 109.40(18) . . ?
C13 N16 C14 129.98(19) . . ?
N9 C9 S3 130.19(14) . . ?
N9 C9 N12 106.15(16) . . ?
N12 C9 S3 123.66(15) . . ?
N12 C10 H10A 109.2 . . ?
N12 C10 H10B 109.2 . . ?
N12 C10 C11 112.18(19) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
O5 C11 C10 109.6(2) . . ?
O6 C11 O5 124.9(2) . . ?
O6 C11 C10 125.5(2) . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N13 C13 S4 130.53(15) . . ?
N13 C13 N16 106.32(17) . . ?
N16 C13 S4 123.14(16) . . ?
N16 C14 H14A 108.6 . . ?
N16 C14 H14B 108.6 . . ?
N16 C14 C15 114.5(2) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
O7 C15 C14 114.7(2) . . ?
O8 C15 O7 126.1(3) . . ?
O8 C15 C14 119.2(3) . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C54 C53 P4 117.2(2) . . ?
C54 C53 C58 118.2(3) . . ?
C58 C53 P4 124.7(2) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 120.8(3) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 P4 120.89(17) . . ?
C64 C59 P4 122.1(2) . . ?
C64 C59 C60 116.6(2) . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.7(2) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(3) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.0(3) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.7(3) . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 121.7(3) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C70 C65 P4 118.99(19) . . ?
C70 C65 C66 119.2(3) . . ?
C70 C65 C66A 107.5(9) . . ?
C66 C65 P4 121.4(2) . . ?
C66A C65 P4 120.1(8) . . ?
C70 C69 H69 120.4 . . ?
C70 C69 H69A 121.9 . . ?
C70 C69 C68 119.3(4) . . ?
C68 C69 H69 120.4 . . ?
C68A C69 H69A 121.9 . . ?
C68A C69 C70 116.2(11) . . ?
C65 C70 C69 120.9(3) . . ?
C65 C70 H70 119.5 . . ?
C69 C70 H70 119.6 . . ?
C72 C71 P3 118.87(19) . . ?
C72 C71 C76 118.3(2) . . ?
C76 C71 P3 122.8(2) . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.9(3) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.9(3) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.3(3) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 H76 119.7 . . ?
C75 C76 C71 120.6(3) . . ?
C75 C76 H76 119.7 . . ?
C78 C77 P3 117.4(2) . . ?
C78 C77 C82 117.5(4) . . ?
C82 C77 P3 122.3(4) . . ?
C82A C77 P3 124.2(5) . . ?
C82A C77 C78 114.3(5) . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C79 121.6(3) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 H79 121.8 . . ?
C78 C79 H79A 119.1 . . ?
C78 C79 C80 116.5(6) . . ?
C80 C79 H79 121.8 . . ?
C80A C79 C78 121.7(8) . . ?
C80A C79 H79A 119.1 . . ?
C84 C83 P3 123.6(2) . . ?
C84 C83 C88 118.3(3) . . ?
C88 C83 P3 118.08(18) . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 119.5(3) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.5(3) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.3(3) . . ?
C87 C86 H86 119.9 . . ?
C86 C87 H87 119.8 . . ?
C86 C87 C88 120.4(3) . . ?
C88 C87 H87 119.8 . . ?
C83 C88 H88 119.5 . . ?
C87 C88 C83 121.0(3) . . ?
C87 C88 H88 119.5 . . ?
C65 C66 H66 120.4 . . ?
C67 C66 C65 119.2(4) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.1(4) . . ?
C68 C67 H67 119.5 . . ?
C69 C68 H68 119.9 . . ?
C67 C68 C69 120.2(3) . . ?
C67 C68 H68 119.9 . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.8(9) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 120.4 . . ?
C80 C81 C82 119.2(9) . . ?
C82 C81 H81 120.4 . . ?
C77 C82 H82 119.8 . . ?
C81 C82 C77 120.3(8) . . ?
C81 C82 H82 119.8 . . ?
C65 C66A H66A 120.9 . . ?
C67A C66A C65 118.2(18) . . ?
C67A C66A H66A 120.9 . . ?
C66A C67A H67A 120.1 . . ?
C68A C67A C66A 120(2) . . ?
C68A C67A H67A 120.1 . . ?
C69 C68A C67A 121(2) . . ?
C69 C68A H68A 119.7 . . ?
C67A C68A H68A 119.7 . . ?
C79 C80A H80A 121.0 . . ?
C79 C80A C81A 118.1(11) . . ?
C81A C80A H80A 121.0 . . ?
C80A C81A H81A 119.3 . . ?
C80A C81A C82A 121.3(11) . . ?
C82A C81A H81A 119.3 . . ?
C77 C82A C81A 118.4(9) . . ?
C77 C82A H82A 120.8 . . ?
C81A C82A H82A 120.8 . . ?
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 S1 2.3646(6) 2_655 ?
Cu1 S2 2.3447(5) . ?
Cu1 P1 2.2524(5) . ?
Cu1 N1 2.0314(16) . ?
Cu2 S1 2.3491(6) 2_655 ?
Cu2 S2 2.3570(5) 2_655 ?
Cu2 P2 2.2632(6) . ?
Cu2 N5 2.0443(16) . ?
S1 Cu1 2.3644(6) 2_655 ?
S1 Cu2 2.3492(6) 2_655 ?
S1 C1 1.7179(19) . ?
S2 Cu2 2.3570(5) 2_655 ?
S2 C5 1.7172(19) . ?
P2 C35 1.843(2) . ?
P2 C41 1.835(2) . ?
P2 C47 1.825(2) . ?
P1 C17 1.831(2) . ?
P1 C23 1.830(2) . ?
P1 C29 1.826(2) . ?
O1 C3 1.182(3) . ?
O2 C3 1.317(3) . ?
O2 C4 1.439(3) . ?
O3 C7 1.291(4) . ?
O3 C8 1.459(4) . ?
N1 N2 1.367(2) . ?
N1 C1 1.334(2) . ?
N2 N3 1.282(3) . ?
N3 N4 1.350(3) . ?
N4 C1 1.347(2) . ?
N4 C2 1.448(3) . ?
N5 N6 1.365(2) . ?
N5 C5 1.337(2) . ?
N6 N7 1.281(3) . ?
N7 N8 1.352(3) . ?
N8 C5 1.346(3) . ?
N8 C6 1.452(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.499(4) . ?
C7 O4 1.255(7) . ?
C7 O4A 1.232(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 C18 1.375(4) . ?
C17 C22 1.389(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(3) . ?
C23 C28 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.361(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(3) . ?
C29 C34 1.374(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(4) . ?
C35 C40 1.388(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.344(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.354(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(3) . ?
C41 C46 1.389(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.395(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.369(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.353(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.366(4) . ?
C47 C52 1.386(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.408(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.356(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.370(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.373(5) . ?
C52 H52 0.9300 . ?
Cu3 S3 2.3722(6) 2 ?
Cu3 S4 2.3327(6) . ?
Cu3 P4 2.2656(6) . ?
Cu3 N9 2.0472(17) . ?
Cu4 S3 2.3535(5) 2 ?
Cu4 S4 2.3713(6) 2 ?
Cu4 P3 2.2657(6) . ?
Cu4 N13 2.0368(18) . ?
S3 Cu3 2.3722(6) 2 ?
S3 Cu4 2.3534(5) 2 ?
S3 C9 1.7222(19) . ?
S4 Cu4 2.3714(6) 2 ?
S4 C13 1.721(2) . ?
P4 C53 1.833(2) . ?
P4 C59 1.829(2) . ?
P4 C65 1.832(2) . ?
P3 C71 1.828(2) . ?
P3 C77 1.829(3) . ?
P3 C83 1.830(2) . ?
O5 C11 1.314(3) . ?
O5 C12 1.445(4) . ?
O6 C11 1.178(3) . ?
O7 C15 1.288(4) . ?
O7 C16 1.471(4) . ?
O8 C15 1.209(3) . ?
N9 N10 1.365(2) . ?
N9 C9 1.335(3) . ?
N10 N11 1.281(3) . ?
N11 N12 1.352(3) . ?
N12 C9 1.349(2) . ?
N12 C10 1.445(3) . ?
N13 N14 1.364(2) . ?
N13 C13 1.330(3) . ?
N14 N15 1.280(3) . ?
N15 N16 1.352(3) . ?
N16 C13 1.347(3) . ?
N16 C14 1.453(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C53 C54 1.370(4) . ?
C53 C58 1.384(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.401(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.363(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.356(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.392(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.380(3) . ?
C59 C64 1.368(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.339(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.350(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.378(5) . ?
C64 H64 0.9300 . ?
C65 C70 1.378(4) . ?
C65 C66 1.430(4) . ?
C65 C66A 1.393(18) . ?
C69 H69 0.9300 . ?
C69 H69A 0.9300 . ?
C69 C70 1.389(4) . ?
C69 C68 1.413(6) . ?
C69 C68A 1.26(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.363(4) . ?
C71 C76 1.393(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.398(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.361(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.368(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.380(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.372(4) . ?
C77 C82 1.470(9) . ?
C77 C82A 1.371(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.378(4) . ?
C79 H79 0.9300 . ?
C79 H79A 0.9300 . ?
C79 C80 1.489(13) . ?
C79 C80A 1.284(14) . ?
C83 C84 1.378(4) . ?
C83 C88 1.389(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.403(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.365(6) . ?
C86 H86 0.9300 . ?
C86 C87 1.340(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.384(4) . ?
C88 H88 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.386(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.365(7) . ?
C68 H68 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.347(16) . ?
C81 H81 0.9300 . ?
C81 C82 1.368(11) . ?
C82 H82 0.9300 . ?
C66A H66A 0.9300 . ?
C66A C67A 1.39(3) . ?
C67A H67A 0.9300 . ?
C67A C68A 1.31(4) . ?
C68A H68A 0.9300 . ?
C80A H80A 0.9300 . ?
C80A C81A 1.34(2) . ?
C81A H81A 0.9300 . ?
C81A C82A 1.414(14) . ?
C82A H82A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 91.21(18) 2_655 . . . ?
Cu1 S1 C1 N4 -91.10(16) 2_655 . . . ?
Cu1 S2 C5 N5 27.2(2) . . . . ?
Cu1 S2 C5 N8 -151.84(15) . . . . ?
Cu1 P1 C17 C18 -35.9(2) . . . . ?
Cu1 P1 C17 C22 143.9(2) . . . . ?
Cu1 P1 C23 C24 -61.6(2) . . . . ?
Cu1 P1 C23 C28 112.10(19) . . . . ?
Cu1 P1 C29 C30 171.5(2) . . . . ?
Cu1 P1 C29 C34 -8.6(2) . . . . ?
Cu1 N1 N2 N3 -162.96(16) . . . . ?
Cu1 N1 C1 S1 -22.0(3) . . . . ?
Cu1 N1 C1 N4 160.01(14) . . . . ?
Cu2 S1 C1 N1 -24.7(2) 2_655 . . . ?
Cu2 S1 C1 N4 153.03(14) 2_655 . . . ?
Cu2 S2 C5 N5 -86.36(18) 2_655 . . . ?
Cu2 S2 C5 N8 94.55(16) 2_655 . . . ?
Cu2 P2 C35 C36 20.1(3) . . . . ?
Cu2 P2 C35 C40 -162.5(2) . . . . ?
Cu2 P2 C41 C42 -2.4(2) . . . . ?
Cu2 P2 C41 C46 -179.65(19) . . . . ?
Cu2 P2 C47 C48 -90.4(2) . . . . ?
Cu2 P2 C47 C52 81.8(2) . . . . ?
Cu2 N5 N6 N7 166.39(16) . . . . ?
Cu2 N5 C5 S2 17.2(3) . . . . ?
Cu2 N5 C5 N8 -163.59(14) . . . . ?
P2 C35 C36 C37 177.4(3) . . . . ?
P2 C35 C40 C39 -177.0(2) . . . . ?
P2 C41 C42 C43 -176.4(2) . . . . ?
P2 C41 C46 C45 176.1(2) . . . . ?
P2 C47 C48 C49 172.0(3) . . . . ?
P2 C47 C52 C51 -173.8(3) . . . . ?
P1 C17 C18 C19 -178.5(3) . . . . ?
P1 C17 C22 C21 179.7(3) . . . . ?
P1 C23 C24 C25 174.8(2) . . . . ?
P1 C23 C28 C27 -174.5(2) . . . . ?
P1 C29 C30 C31 178.0(3) . . . . ?
P1 C29 C34 C33 -178.9(3) . . . . ?
N1 N2 N3 N4 0.3(3) . . . . ?
N2 N1 C1 S1 176.91(16) . . . . ?
N2 N1 C1 N4 -1.1(2) . . . . ?
N2 N3 N4 C1 -1.0(2) . . . . ?
N2 N3 N4 C2 -175.4(2) . . . . ?
N3 N4 C1 S1 -176.91(15) . . . . ?
N3 N4 C1 N1 1.3(2) . . . . ?
N3 N4 C2 C3 100.0(2) . . . . ?
N4 C2 C3 O1 174.7(3) . . . . ?
N4 C2 C3 O2 -7.1(3) . . . . ?
N5 N6 N7 N8 0.1(3) . . . . ?
N6 N5 C5 S2 -178.19(16) . . . . ?
N6 N5 C5 N8 1.0(2) . . . . ?
N6 N7 N8 C5 0.5(3) . . . . ?
N6 N7 N8 C6 178.8(2) . . . . ?
N7 N8 C5 S2 178.31(16) . . . . ?
N7 N8 C5 N5 -1.0(2) . . . . ?
N7 N8 C6 C7 -100.6(3) . . . . ?
N8 C6 C7 O3 9.7(4) . . . . ?
N8 C6 C7 O4 -156.3(7) . . . . ?
N8 C6 C7 O4A 157.3(11) . . . . ?
C1 N1 N2 N3 0.5(2) . . . . ?
C1 N4 C2 C3 -73.4(3) . . . . ?
C2 N4 C1 S1 -2.9(3) . . . . ?
C2 N4 C1 N1 175.2(2) . . . . ?
C4 O2 C3 O1 -4.5(4) . . . . ?
C4 O2 C3 C2 177.4(2) . . . . ?
C5 N5 N6 N7 -0.7(2) . . . . ?
C5 N8 C6 C7 77.3(3) . . . . ?
C6 N8 C5 S2 0.2(3) . . . . ?
C6 N8 C5 N5 -179.1(2) . . . . ?
C8 O3 C7 C6 179.0(3) . . . . ?
C8 O3 C7 O4 -14.9(8) . . . . ?
C8 O3 C7 O4A 33.9(12) . . . . ?
C17 P1 C23 C24 66.6(2) . . . . ?
C17 P1 C23 C28 -119.8(2) . . . . ?
C17 P1 C29 C30 43.9(2) . . . . ?
C17 P1 C29 C34 -136.2(2) . . . . ?
C17 C18 C19 C20 -1.4(6) . . . . ?
C18 C17 C22 C21 -0.5(5) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C20 C21 C22 C17 -1.0(6) . . . . ?
C22 C17 C18 C19 1.7(5) . . . . ?
C23 P1 C17 C18 -161.8(2) . . . . ?
C23 P1 C17 C22 18.0(3) . . . . ?
C23 P1 C29 C30 -64.7(2) . . . . ?
C23 P1 C29 C34 115.2(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C23 C28 C27 -0.8(4) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C26 C27 C28 C23 0.0(5) . . . . ?
C28 C23 C24 C25 0.7(4) . . . . ?
C29 P1 C17 C18 90.2(2) . . . . ?
C29 P1 C17 C22 -90.0(2) . . . . ?
C29 P1 C23 C24 173.71(19) . . . . ?
C29 P1 C23 C28 -12.6(2) . . . . ?
C29 C30 C31 C32 1.6(6) . . . . ?
C30 C29 C34 C33 1.0(4) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C29 0.3(5) . . . . ?
C34 C29 C30 C31 -1.9(5) . . . . ?
C35 P2 C41 C42 124.77(19) . . . . ?
C35 P2 C41 C46 -52.5(2) . . . . ?
C35 P2 C47 C48 140.8(2) . . . . ?
C35 P2 C47 C52 -47.0(2) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C36 C35 C40 C39 0.4(4) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C38 C39 C40 C35 -0.7(5) . . . . ?
C40 C35 C36 C37 -0.1(5) . . . . ?
C41 P2 C35 C36 -105.3(2) . . . . ?
C41 P2 C35 C40 72.0(2) . . . . ?
C41 P2 C47 C48 33.9(2) . . . . ?
C41 P2 C47 C52 -153.8(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C41 C46 C45 -1.2(4) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C44 C45 C46 C41 0.5(5) . . . . ?
C46 C41 C42 C43 1.0(4) . . . . ?
C47 P2 C35 C36 147.5(2) . . . . ?
C47 P2 C35 C40 -35.1(2) . . . . ?
C47 P2 C41 C42 -126.89(19) . . . . ?
C47 P2 C41 C46 55.8(2) . . . . ?
C47 C48 C49 C50 1.3(6) . . . . ?
C48 C47 C52 C51 -1.4(4) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C49 C50 C51 C52 -0.7(7) . . . . ?
C50 C51 C52 C47 1.8(6) . . . . ?
C52 C47 C48 C49 -0.2(4) . . . . ?
Cu3 S3 C9 N9 85.87(18) 2 . . . ?
Cu3 S3 C9 N12 -93.51(16) 2 . . . ?
Cu3 S4 C13 N13 27.9(2) . . . . ?
Cu3 S4 C13 N16 -150.71(16) . . . . ?
Cu3 P4 C53 C54 -41.4(3) . . . . ?
Cu3 P4 C53 C58 138.5(2) . . . . ?
Cu3 P4 C59 C60 -67.4(2) . . . . ?
Cu3 P4 C59 C64 105.0(2) . . . . ?
Cu3 P4 C65 C70 -10.6(2) . . . . ?
Cu3 P4 C65 C66 176.8(2) . . . . ?
Cu3 P4 C65 C66A 125.4(10) . . . . ?
Cu3 N9 N10 N11 -164.41(16) . . . . ?
Cu3 N9 C9 S3 -18.6(3) . . . . ?
Cu3 N9 C9 N12 160.84(15) . . . . ?
Cu4 S3 C9 N9 -25.4(2) 2 . . . ?
Cu4 S3 C9 N12 155.23(15) 2 . . . ?
Cu4 S4 C13 N13 -86.3(2) 2 . . . ?
Cu4 S4 C13 N16 95.04(18) 2 . . . ?
Cu4 P3 C71 C72 15.4(3) . . . . ?
Cu4 P3 C71 C76 -163.40(19) . . . . ?
Cu4 P3 C77 C78 22.1(3) . . . . ?
Cu4 P3 C77 C82 -177.3(5) . . . . ?
Cu4 P3 C77 C82A -133.8(7) . . . . ?
Cu4 P3 C83 C84 -103.6(2) . . . . ?
Cu4 P3 C83 C88 73.4(2) . . . . ?
Cu4 N13 N14 N15 165.80(17) . . . . ?
Cu4 N13 C13 S4 18.1(3) . . . . ?
Cu4 N13 C13 N16 -163.06(16) . . . . ?
P4 C53 C54 C55 179.2(3) . . . . ?
P4 C53 C58 C57 -179.3(3) . . . . ?
P4 C59 C60 C61 174.0(2) . . . . ?
P4 C59 C64 C63 -172.7(3) . . . . ?
P4 C65 C70 C69 -177.0(2) . . . . ?
P4 C65 C66 C67 175.3(3) . . . . ?
P4 C65 C66A C67A -175.9(16) . . . . ?
P3 C71 C72 C73 -179.9(3) . . . . ?
P3 C71 C76 C75 -179.8(2) . . . . ?
P3 C77 C78 C79 -178.8(3) . . . . ?
P3 C77 C82 C81 -178.2(6) . . . . ?
P3 C77 C82A C81A 177.7(7) . . . . ?
P3 C83 C84 C85 177.6(3) . . . . ?
P3 C83 C88 C87 -178.6(2) . . . . ?
N9 N10 N11 N12 -0.3(3) . . . . ?
N10 N9 C9 S3 179.90(16) . . . . ?
N10 N9 C9 N12 -0.6(2) . . . . ?
N10 N11 N12 C9 -0.2(3) . . . . ?
N10 N11 N12 C10 177.5(2) . . . . ?
N11 N12 C9 S3 -179.99(15) . . . . ?
N11 N12 C9 N9 0.5(2) . . . . ?
N11 N12 C10 C11 77.2(3) . . . . ?
N12 C10 C11 O5 -169.7(2) . . . . ?
N12 C10 C11 O6 10.4(4) . . . . ?
N13 N14 N15 N16 0.3(3) . . . . ?
N14 N13 C13 S4 -178.60(17) . . . . ?
N14 N13 C13 N16 0.2(2) . . . . ?
N14 N15 N16 C13 -0.2(3) . . . . ?
N14 N15 N16 C14 179.8(2) . . . . ?
N15 N16 C13 S4 178.89(17) . . . . ?
N15 N16 C13 N13 0.0(3) . . . . ?
N15 N16 C14 C15 -92.6(3) . . . . ?
N16 C14 C15 O7 -19.3(4) . . . . ?
N16 C14 C15 O8 158.2(3) . . . . ?
C9 N9 N10 N11 0.6(3) . . . . ?
C9 N12 C10 C11 -105.7(3) . . . . ?
C10 N12 C9 S3 2.6(3) . . . . ?
C10 N12 C9 N9 -176.9(2) . . . . ?
C12 O5 C11 O6 -1.7(4) . . . . ?
C12 O5 C11 C10 178.5(3) . . . . ?
C13 N13 N14 N15 -0.3(3) . . . . ?
C13 N16 C14 C15 87.4(3) . . . . ?
C14 N16 C13 S4 -1.1(4) . . . . ?
C14 N16 C13 N13 -180.0(2) . . . . ?
C16 O7 C15 O8 6.5(6) . . . . ?
C16 O7 C15 C14 -176.2(3) . . . . ?
C53 P4 C59 C60 62.0(2) . . . . ?
C53 P4 C59 C64 -125.5(3) . . . . ?
C53 P4 C65 C70 -138.0(2) . . . . ?
C53 P4 C65 C66 49.4(3) . . . . ?
C53 P4 C65 C66A -2.0(10) . . . . ?
C53 C54 C55 C56 -0.3(6) . . . . ?
C54 C53 C58 C57 0.6(5) . . . . ?
C54 C55 C56 C57 1.3(7) . . . . ?
C55 C56 C57 C58 -1.4(6) . . . . ?
C56 C57 C58 C53 0.4(6) . . . . ?
C58 C53 C54 C55 -0.7(5) . . . . ?
C59 P4 C53 C54 -170.3(2) . . . . ?
C59 P4 C53 C58 9.6(3) . . . . ?
C59 P4 C65 C70 114.4(2) . . . . ?
C59 P4 C65 C66 -58.2(3) . . . . ?
C59 P4 C65 C66A -109.6(10) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C60 C59 C64 C63 0.1(5) . . . . ?
C60 C61 C62 C63 -1.8(5) . . . . ?
C61 C62 C63 C64 3.0(6) . . . . ?
C62 C63 C64 C59 -2.2(7) . . . . ?
C64 C59 C60 C61 1.1(4) . . . . ?
C65 P4 C53 C54 84.2(3) . . . . ?
C65 P4 C53 C58 -95.9(3) . . . . ?
C65 P4 C59 C60 168.8(2) . . . . ?
C65 P4 C59 C64 -18.7(3) . . . . ?
C65 C66 C67 C68 -1.6(6) . . . . ?
C65 C66A C67A C68A 27(4) . . . . ?
C70 C65 C66 C67 2.7(5) . . . . ?
C70 C65 C66A C67A -35(2) . . . . ?
C70 C69 C68 C67 -3.4(6) . . . . ?
C70 C69 C68A C67A 24(3) . . . . ?
C71 P3 C77 C78 152.3(3) . . . . ?
C71 P3 C77 C82 -47.1(5) . . . . ?
C71 P3 C77 C82A -3.7(7) . . . . ?
C71 P3 C83 C84 127.7(2) . . . . ?
C71 P3 C83 C88 -55.4(2) . . . . ?
C71 C72 C73 C74 -0.3(6) . . . . ?
C72 C71 C76 C75 1.4(4) . . . . ?
C72 C73 C74 C75 1.4(6) . . . . ?
C73 C74 C75 C76 -1.0(5) . . . . ?
C74 C75 C76 C71 -0.4(5) . . . . ?
C76 C71 C72 C73 -1.1(5) . . . . ?
C77 P3 C71 C72 -110.9(2) . . . . ?
C77 P3 C71 C76 70.3(2) . . . . ?
C77 P3 C83 C84 20.0(3) . . . . ?
C77 P3 C83 C88 -163.08(19) . . . . ?
C77 C78 C79 C80 -8.2(7) . . . . ?
C77 C78 C79 C80A 15.9(9) . . . . ?
C78 C77 C82 C81 -17.6(10) . . . . ?
C78 C77 C82A C81A 21.1(12) . . . . ?
C78 C79 C80 C81 -6.6(11) . . . . ?
C78 C79 C80A C81A -10.7(13) . . . . ?
C79 C80 C81 C82 8.4(14) . . . . ?
C79 C80A C81A C82A 12.0(17) . . . . ?
C83 P3 C71 C72 141.4(2) . . . . ?
C83 P3 C71 C76 -37.4(2) . . . . ?
C83 P3 C77 C78 -102.7(3) . . . . ?
C83 P3 C77 C82 57.9(5) . . . . ?
C83 P3 C77 C82A 101.4(7) . . . . ?
C83 C84 C85 C86 0.9(6) . . . . ?
C84 C83 C88 C87 -1.5(4) . . . . ?
C84 C85 C86 C87 -1.8(6) . . . . ?
C85 C86 C87 C88 1.0(5) . . . . ?
C86 C87 C88 C83 0.7(5) . . . . ?
C88 C83 C84 C85 0.7(5) . . . . ?
C66 C65 C70 C69 -4.2(4) . . . . ?
C66 C67 C68 C69 1.9(7) . . . . ?
C68 C69 C70 C65 4.6(5) . . . . ?
C80 C81 C82 C77 3.6(14) . . . . ?
C82 C77 C78 C79 19.6(7) . . . . ?
C66A C65 C70 C69 42.0(9) . . . . ?
C66A C67A C68A C69 -20(4) . . . . ?
C68A C69 C70 C65 -37.9(17) . . . . ?
C80A C81A C82A C77 -18.0(17) . . . . ?
C82A C77 C78 C79 -20.5(8) . . . . ?
