#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:58:43 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127352.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_7127352
loop_
_publ_author_name
'Horsley Downie, Thomas M.'
'Hall, Jonathan W.'
'Collier Finn, Thomas P.'
'Liptrot, David J.'
'Lowe, John P.'
'Mahon, Mary F.'
'McMullin, Claire L.'
'Whittlesey, Michael K.'
_publ_section_title
;
 The first ring-expanded NHC-copper(i) phosphides as catalysts in the
 highly selective hydrophosphination of isocyanates.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13359
_journal_page_last               13362
_journal_paper_doi               10.1039/d0cc05694d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C47 H55 Cu N3 P S), 2(C6 H6)'
_chemical_formula_sum            'C106 H122 Cu2 N6 P2 S2'
_chemical_formula_weight         1733.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.1230(10)
_cell_angle_beta                 103.295(2)
_cell_angle_gamma                92.374(2)
_cell_formula_units_Z            2
_cell_length_a                   16.7653(4)
_cell_length_b                   16.7976(3)
_cell_length_c                   17.4582(3)
_cell_measurement_reflns_used    23688
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2070
_cell_measurement_theta_min      2.6760
_cell_volume                     4708.68(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.418
_diffrn_reflns_theta_min         2.673
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         18602
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0327
_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)+(0.0390P)²+1.9290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16924
_reflns_number_total             18602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05694d2.cif
_cod_data_source_block           s20djl03
_cod_depositor_comments
'Adding full bibliography for 7127351--7127357.cif.'
_cod_database_code               7127352
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'pale yellow block'
_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.
;
_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
 Cu1-S1 \\sim Cu1-S1A
 with sigma of 0.02
 S1-C29 \\sim S1A-C29
 with sigma of 0.02
 C101-C106 \\sim C1B-C1C
 with sigma of 0.02
 C101-C102 \\sim C1B-C1A
 with sigma of 0.02
 C106-C105 \\sim C1C-C1D
 with sigma of 0.02
 C105-C104 \\sim C1D-C1E
 with sigma of 0.02
 C104-C103 \\sim C1E-C1F
 with sigma of 0.02
 C103-C102 \\sim C1F-C1A
 with sigma of 0.02
 C101-C105 \\sim C1B-C1D
 with sigma of 0.04
 C101-C103 \\sim C1B-C1F
 with sigma of 0.04
 C106-C104 \\sim C1C-C1E
 with sigma of 0.04
 C106-C102 \\sim C1C-C1A
 with sigma of 0.04
 C105-C103 \\sim C1D-C1F
 with sigma of 0.04
 C104-C102 \\sim C1E-C1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S1A)
4. Others
 1*[Sof(Cu1)+Sof(P1)+Sof(N1)+Sof(N2)+Sof(N3)+Sof(C1)+Sof(C2)+Sof(H2A)+Sof(H2B)+
 Sof(C3)+Sof(H3A)+Sof(H3B)+Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(C5)+Sof(C6)+Sof(C7)+
 Sof(H7)+Sof(C8)+Sof(H8)+Sof(C9)+Sof(H9)+Sof(C10)+Sof(C11)+Sof(H11)+Sof(C12)+
 Sof(H12A)+Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C14)+
 Sof(H14)+Sof(C15)+Sof(H15A)+Sof(H15B)+Sof(H15C)+Sof(C16)+Sof(H16A)+Sof(H16B)+
 Sof(H16C)+Sof(C17)+Sof(C18)+Sof(C19)+Sof(H19)+Sof(C20)+Sof(H20)+Sof(C21)+
 Sof(H21)+Sof(C22)+Sof(C23)+Sof(H23)+Sof(C24)+Sof(H24A)+Sof(H24B)+Sof(H24C)+
 Sof(C25)+Sof(H25A)+Sof(H25B)+Sof(H25C)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(H27A)+
 Sof(H27B)+Sof(H27C)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)+Sof(C29)+Sof(C30)+
 Sof(C31)+Sof(H31)+Sof(C32)+Sof(H32)+Sof(C33)+Sof(H33)+Sof(C34)+Sof(H34)+
 Sof(C35)+Sof(H35)+Sof(C36)+Sof(C37)+Sof(H37)+Sof(C38)+Sof(H38)+Sof(C39)+
 Sof(H39)+Sof(C40)+Sof(H40)+Sof(C41)+Sof(H41)+Sof(C42)+Sof(C43)+Sof(H43)+
 Sof(C44)+Sof(H44)+Sof(C45)+Sof(H45)+Sof(C46)+Sof(H46)+Sof(C47)+Sof(H47)+
 Sof(S1)+Sof(S1A)+Sof(S1B)+Sof(Cu2)+Sof(S2)+Sof(P2)+Sof(N4)+Sof(N5)+Sof(N6)+
 Sof(C48)+Sof(C49)+Sof(H49A)+Sof(H49B)+Sof(C50)+Sof(H50A)+Sof(H50B)+Sof(C51)+
 Sof(H51A)+Sof(H51B)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(H54)+Sof(C55)+Sof(H55)+
 Sof(C56)+Sof(H56)+Sof(C57)+Sof(C58)+Sof(H58)+Sof(C59)+Sof(H59A)+Sof(H59B)+
 Sof(H59C)+Sof(C60)+Sof(H60A)+Sof(H60B)+Sof(H60C)+Sof(C61)+Sof(H61)+Sof(C62)+
 Sof(H62A)+Sof(H62B)+Sof(H62C)+Sof(C63)+Sof(H63A)+Sof(H63B)+Sof(H63C)+Sof(C64)+
 Sof(C65)+Sof(C66)+Sof(H66)+Sof(C67)+Sof(H67)+Sof(C68)+Sof(H68)+Sof(C69)+
 Sof(C70)+Sof(H70)+Sof(C71)+Sof(H71A)+Sof(H71B)+Sof(H71C)+Sof(C72)+Sof(H72A)+
 Sof(H72B)+Sof(H72C)+Sof(C73)+Sof(H73)+Sof(C74)+Sof(H74A)+Sof(H74B)+Sof(H74C)+
 Sof(C75)+Sof(H75A)+Sof(H75B)+Sof(H75C)+Sof(C76)+Sof(C77)+Sof(C78)+Sof(H78)+
 Sof(C79)+Sof(H79)+Sof(C80)+Sof(H80)+Sof(C81)+Sof(H81)+Sof(C82)+Sof(H82)+
 Sof(C83)+Sof(C84)+Sof(H84)+Sof(C85)+Sof(H85)+Sof(C86)+Sof(H86)+Sof(C87)+
 Sof(H87)+Sof(C88)+Sof(H88)+Sof(C89)+Sof(C90)+Sof(H90)+Sof(C91)+Sof(H91)+
 Sof(C92)+Sof(H92)+Sof(C93)+Sof(H93)+Sof(C94)+Sof(H94)+Sof(C1A)+Sof(H1A)+
 Sof(C1B)+Sof(H1B)+Sof(C1C)+Sof(H1C)+Sof(C1D)+Sof(H1D)+Sof(C1E)+Sof(H1E)+
 Sof(C1F)+Sof(H1F)+Sof(C101)+Sof(H101)+Sof(C106)+Sof(H106)+Sof(C105)+Sof(H105)+
 Sof(C104)+Sof(H104)+Sof(C103)+Sof(H103)+Sof(C102)+Sof(H102)+Sof(C95)+Sof(H95)+
 Sof(C96)+Sof(H96)+Sof(C97)+Sof(H97)+Sof(C98)+Sof(H98)+Sof(C99)+Sof(H99)+
 Sof(C100)+Sof(H100)+Sof(Q1)+Sof(Q2)+Sof(Q3)]=1 with esd of 0
 Fixed Sof: S1(0.65) S1A(0.27) S1B(0.08) C1A(0.3) H1A(0.3) C1B(0.3) H1B(0.3)
 C1C(0.3) H1C(0.3) C1D(0.3) H1D(0.3) C1E(0.3) H1E(0.3) C1F(0.3) H1F(0.3)
 C101(0.7) H101(0.7) C106(0.7) H106(0.7) C105(0.7) H105(0.7) C104(0.7)
 H104(0.7) C103(0.7) H103(0.7) C102(0.7) H102(0.7)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C58(H58), C61(H61), C70(H70), C73(H73)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C54(H54), C55(H55),
 C56(H56), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C90(H90),
 C91(H91), C92(H92), C93(H93), C94(H94), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D),
  C1E(H1E), C1F(H1F), C101(H101), C106(H106), C105(H105), C104(H104),
 C103(H103), C102(H102), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
 C100(H100)
5.d Fitted hexagon refined as free rotating group:
 C1A(C1B,C1C,C1D,C1E,C1F), C101(C106,C105,C104,C103,C102)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C)
;
loop_
_space_group_symop_operation_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_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 0.56464(2) -0.10555(2) 0.74300(2) 0.02487(5) Uani 1 1 d D . . . .
P1 P 0.43684(2) -0.07744(2) 0.76698(2) 0.02392(8) Uani 1 1 d . . . . .
N1 N 0.65070(7) -0.22097(7) 0.66003(7) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.70652(7) -0.19124(7) 0.79484(7) 0.0215(2) Uani 1 1 d . . . . .
N3 N 0.44098(8) 0.08878(8) 0.81916(8) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.64690(8) -0.18073(8) 0.73188(8) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.71488(9) -0.27516(9) 0.64586(9) 0.0277(3) Uani 1 1 d . . . . .
H2A H 0.7245 -0.2734 0.5934 0.033 Uiso 1 1 calc R . . . .
H2B H 0.6967 -0.3303 0.6474 0.033 Uiso 1 1 calc R . . . .
C3 C 0.79363(9) -0.24900(9) 0.70903(9) 0.0281(3) Uani 1 1 d . . . . .
H3A H 0.8163 -0.1971 0.7025 0.034 Uiso 1 1 calc R . . . .
H3B H 0.8337 -0.2883 0.7037 0.034 Uiso 1 1 calc R . . . .
C4 C 0.77532(9) -0.24231(9) 0.79049(9) 0.0274(3) Uani 1 1 d . . . . .
H4A H 0.7612 -0.2958 0.8003 0.033 Uiso 1 1 calc R . . . .
H4B H 0.8238 -0.2188 0.8313 0.033 Uiso 1 1 calc R . . . .
C5 C 0.58622(9) -0.21552(8) 0.59052(8) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.59677(10) -0.15790(9) 0.54298(9) 0.0304(3) Uani 1 1 d . . . . .
C7 C 0.53525(12) -0.15684(11) 0.47408(10) 0.0392(4) Uani 1 1 d . . . . .
H7 H 0.5402 -0.1182 0.4424 0.047 Uiso 1 1 calc R . . . .
C8 C 0.46733(12) -0.21185(12) 0.45214(10) 0.0425(4) Uani 1 1 d . . . . .
H8 H 0.4277 -0.2110 0.4053 0.051 Uiso 1 1 calc R . . . .
C9 C 0.45813(10) -0.26810(11) 0.49939(10) 0.0380(4) Uani 1 1 d . . . . .
H9 H 0.4119 -0.3048 0.4842 0.046 Uiso 1 1 calc R . . . .
C10 C 0.51707(9) -0.27118(9) 0.56996(9) 0.0292(3) Uani 1 1 d . . . . .
C11 C 0.67235(12) -0.09867(10) 0.56387(10) 0.0398(4) Uani 1 1 d . . . . .
H11 H 0.7038 -0.1027 0.6177 0.048 Uiso 1 1 calc R . . . .
C12 C 0.64883(17) -0.01157(12) 0.56434(15) 0.0637(6) Uani 1 1 d . . . . .
H12A H 0.6224 -0.0050 0.5110 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.6975 0.0250 0.5838 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.6118 -0.0001 0.5985 0.096 Uiso 1 1 calc GR . . . .
C13 C 0.72776(14) -0.11914(12) 0.50580(14) 0.0538(5) Uani 1 1 d . . . . .
H13A H 0.7436 -0.1733 0.5069 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.7760 -0.0820 0.5215 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.6983 -0.1150 0.4527 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.50439(10) -0.33344(9) 0.62104(10) 0.0349(3) Uani 1 1 d . . . . .
H14 H 0.5515 -0.3262 0.6674 0.042 Uiso 1 1 calc R . . . .
C15 C 0.42648(14) -0.32214(12) 0.65189(14) 0.0536(5) Uani 1 1 d . . . . .
H15A H 0.4300 -0.2688 0.6826 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.4212 -0.3616 0.6850 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.3794 -0.3289 0.6074 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.50153(11) -0.41906(10) 0.57496(13) 0.0453(4) Uani 1 1 d . . . . .
H16A H 0.4548 -0.4281 0.5300 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.4971 -0.4574 0.6094 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.5509 -0.4255 0.5564 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.70087(9) -0.15756(8) 0.87465(8) 0.0233(3) Uani 1 1 d . . . . .
C18 C 0.75085(10) -0.08760(9) 0.91530(9) 0.0278(3) Uani 1 1 d . . . . .
C19 C 0.74567(11) -0.05761(10) 0.99307(9) 0.0348(3) Uani 1 1 d . . . . .
H19 H 0.7781 -0.0112 1.0212 0.042 Uiso 1 1 calc R . . . .
C20 C 0.69325(11) -0.09563(10) 1.02900(9) 0.0361(4) Uani 1 1 d . . . . .
H20 H 0.6898 -0.0741 1.0805 0.043 Uiso 1 1 calc R . . . .
C21 C 0.64604(10) -0.16544(10) 0.98861(9) 0.0320(3) Uani 1 1 d . . . . .
H21 H 0.6113 -0.1907 1.0136 0.038 Uiso 1 1 calc R . . . .
C22 C 0.64927(9) -0.19896(9) 0.91096(8) 0.0260(3) Uani 1 1 d . . . . .
C23 C 0.80977(10) -0.04435(9) 0.87802(9) 0.0326(3) Uani 1 1 d . . . . .
H23 H 0.8058 -0.0742 0.8241 0.039 Uiso 1 1 calc R . . . .
C24 C 0.78687(12) 0.04165(11) 0.87112(12) 0.0460(4) Uani 1 1 d . . . . .
H24A H 0.7312 0.0401 0.8405 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.8231 0.0667 0.8449 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.7919 0.0723 0.9235 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.89890(11) -0.04257(12) 0.92645(12) 0.0473(4) Uani 1 1 d . . . . .
H25A H 0.9045 -0.0118 0.9789 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.9352 -0.0180 0.9000 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.9128 -0.0968 0.9307 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.60062(10) -0.27879(9) 0.87074(9) 0.0307(3) Uani 1 1 d . . . . .
H26 H 0.6049 -0.2887 0.8150 0.037 Uiso 1 1 calc R . . . .
C27 C 0.51010(12) -0.27797(13) 0.87012(16) 0.0573(5) Uani 1 1 d . . . . .
H27A H 0.5037 -0.2721 0.9239 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.4814 -0.3278 0.8397 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.4878 -0.2335 0.8463 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.63711(13) -0.34829(11) 0.90967(12) 0.0495(5) Uani 1 1 d . . . . .
H28A H 0.6937 -0.3499 0.9076 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.6072 -0.3984 0.8816 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.6334 -0.3404 0.9644 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.47378(8) 0.03065(8) 0.78516(9) 0.0242(3) Uani 1 1 d D . . . .
C30 C 0.47301(9) 0.16939(9) 0.82108(9) 0.0279(3) Uani 1 1 d . . . . .
C31 C 0.46749(10) 0.20189(10) 0.75226(10) 0.0351(3) Uani 1 1 d . . . . .
H31 H 0.4457 0.1697 0.7027 0.042 Uiso 1 1 calc R . . . .
C32 C 0.49420(12) 0.28222(11) 0.75661(12) 0.0444(4) Uani 1 1 d . . . . .
H32 H 0.4898 0.3038 0.7101 0.053 Uiso 1 1 calc R . . . .
C33 C 0.52739(12) 0.33021(10) 0.83015(14) 0.0479(5) Uani 1 1 d . . . . .
H33 H 0.5454 0.3840 0.8332 0.058 Uiso 1 1 calc R . . . .
C34 C 0.53365(11) 0.29799(10) 0.89848(12) 0.0432(4) Uani 1 1 d . . . . .
H34 H 0.5565 0.3300 0.9479 0.052 Uiso 1 1 calc R . . . .
C35 C 0.50618(10) 0.21809(10) 0.89454(10) 0.0332(3) Uani 1 1 d . . . . .
H35 H 0.5100 0.1971 0.9413 0.040 Uiso 1 1 calc R . . . .
C36 C 0.35093(9) -0.08195(9) 0.67990(9) 0.0281(3) Uani 1 1 d . . . . .
C37 C 0.28089(11) -0.04180(12) 0.68457(11) 0.0422(4) Uani 1 1 d . . . . .
H37 H 0.2776 -0.0105 0.7325 0.051 Uiso 1 1 calc R . . . .
C38 C 0.21596(12) -0.04834(14) 0.61786(13) 0.0523(5) Uani 1 1 d . . . . .
H38 H 0.1690 -0.0216 0.6211 0.063 Uiso 1 1 calc R . . . .
C39 C 0.22096(12) -0.09462(13) 0.54642(11) 0.0504(5) Uani 1 1 d . . . . .
H39 H 0.1772 -0.0993 0.5018 0.060 Uiso 1 1 calc R . . . .
C40 C 0.29011(13) -0.13360(12) 0.54113(11) 0.0461(4) Uani 1 1 d . . . . .
H40 H 0.2932 -0.1646 0.4930 0.055 Uiso 1 1 calc R . . . .
C41 C 0.35539(11) -0.12694(10) 0.60745(10) 0.0350(3) Uani 1 1 d . . . . .
H41 H 0.4026 -0.1528 0.6034 0.042 Uiso 1 1 calc R . . . .
C42 C 0.38532(9) -0.09797(8) 0.84413(9) 0.0253(3) Uani 1 1 d . . . . .
C43 C 0.31737(12) -0.15357(13) 0.82680(11) 0.0506(5) Uani 1 1 d . . . . .
H43 H 0.2924 -0.1753 0.7739 0.061 Uiso 1 1 calc R . . . .
C44 C 0.28634(13) -0.17714(14) 0.88770(12) 0.0556(6) Uani 1 1 d . . . . .
H44 H 0.2409 -0.2146 0.8753 0.067 Uiso 1 1 calc R . . . .
C45 C 0.32232(11) -0.14542(11) 0.96614(10) 0.0390(4) Uani 1 1 d . . . . .
H45 H 0.3018 -0.1617 1.0069 0.047 Uiso 1 1 calc R . . . .
C46 C 0.38843(12) -0.08980(11) 0.98378(10) 0.0435(4) Uani 1 1 d . . . . .
H46 H 0.4122 -0.0672 1.0367 0.052 Uiso 1 1 calc R . . . .
C47 C 0.42045(11) -0.06672(10) 0.92323(10) 0.0387(4) Uani 1 1 d . . . . .
H47 H 0.4663 -0.0296 0.9363 0.046 Uiso 1 1 calc R . . . .
S1 S 0.55373(10) 0.02971(10) 0.73491(5) 0.0328(3) Uani 0.65 1 d D . P A 1
S1A S 0.5663(3) 0.0310(3) 0.7601(3) 0.0328(3) Uani 0.27 1 d D . P A 2
S1B S 0.5796(3) 0.0316(3) 0.7977(5) 0.0312(11) Uani 0.08 1 d . . P A 3
Cu2 Cu 0.10303(2) 0.41691(2) 0.73634(2) 0.03161(6) Uani 1 1 d . . . . .
S2 S -0.02909(2) 0.42701(2) 0.68621(2) 0.02794(8) Uani 1 1 d . . . . .
P2 P 0.07999(2) 0.56957(2) 0.75937(2) 0.02876(8) Uani 1 1 d . . . . .
N4 N 0.19988(7) 0.28608(7) 0.69710(7) 0.0223(2) Uani 1 1 d . . . . .
N5 N 0.22368(7) 0.33468(7) 0.83107(7) 0.0221(2) Uani 1 1 d . . . . .
N6 N -0.08904(8) 0.57318(7) 0.72801(8) 0.0307(3) Uani 1 1 d . . . . .
C48 C 0.18483(8) 0.34066(8) 0.75634(8) 0.0217(3) Uani 1 1 d . . . . .
C49 C 0.27995(9) 0.27227(9) 0.85273(9) 0.0282(3) Uani 1 1 d . . . . .
H49A H 0.2758 0.2592 0.9039 0.034 Uiso 1 1 calc R . . . .
H49B H 0.3362 0.2927 0.8576 0.034 Uiso 1 1 calc R . . . .
C50 C 0.25831(9) 0.19703(9) 0.78957(9) 0.0269(3) Uani 1 1 d . . . . .
H50A H 0.2056 0.1716 0.7903 0.032 Uiso 1 1 calc R . . . .
H50B H 0.2995 0.1588 0.8002 0.032 Uiso 1 1 calc R . . . .
C51 C 0.25446(9) 0.22030(9) 0.70853(9) 0.0271(3) Uani 1 1 d . . . . .
H51A H 0.3092 0.2379 0.7050 0.032 Uiso 1 1 calc R . . . .
H51B H 0.2339 0.1738 0.6669 0.032 Uiso 1 1 calc R . . . .
C52 C 0.21049(9) 0.39171(9) 0.89731(8) 0.0248(3) Uani 1 1 d . . . . .
C53 C 0.15076(10) 0.37046(10) 0.93659(9) 0.0304(3) Uani 1 1 d . . . . .
C54 C 0.14258(12) 0.42437(11) 1.00340(10) 0.0403(4) Uani 1 1 d . . . . .
H54 H 0.1027 0.4123 1.0300 0.048 Uiso 1 1 calc R . . . .
C55 C 0.19266(13) 0.49527(11) 1.03072(11) 0.0452(4) Uani 1 1 d . . . . .
H55 H 0.1871 0.5299 1.0761 0.054 Uiso 1 1 calc R . . . .
C56 C 0.25090(12) 0.51497(10) 0.99099(10) 0.0405(4) Uani 1 1 d . . . . .
H56 H 0.2842 0.5630 1.0100 0.049 Uiso 1 1 calc R . . . .
C57 C 0.26090(10) 0.46430(9) 0.92266(9) 0.0304(3) Uani 1 1 d . . . . .
C58 C 0.09592(10) 0.29242(10) 0.90906(10) 0.0353(3) Uani 1 1 d . . . . .
H58 H 0.1116 0.2624 0.8626 0.042 Uiso 1 1 calc R . . . .
C59 C 0.00566(11) 0.30915(14) 0.88288(12) 0.0499(5) Uani 1 1 d . . . . .
H59A H -0.0115 0.3380 0.9276 0.075 Uiso 1 1 calc GR . . . .
H59B H -0.0275 0.2588 0.8633 0.075 Uiso 1 1 calc GR . . . .
H59C H -0.0008 0.3412 0.8412 0.075 Uiso 1 1 calc GR . . . .
C60 C 0.10822(12) 0.23935(12) 0.97438(12) 0.0452(4) Uani 1 1 d . . . . .
H60A H 0.1650 0.2285 0.9889 0.068 Uiso 1 1 calc GR . . . .
H60B H 0.0747 0.1893 0.9545 0.068 Uiso 1 1 calc GR . . . .
H60C H 0.0926 0.2672 1.0204 0.068 Uiso 1 1 calc GR . . . .
C61 C 0.32440(10) 0.48870(10) 0.87977(10) 0.0355(3) Uani 1 1 d . . . . .
H61 H 0.3172 0.4501 0.8298 0.043 Uiso 1 1 calc R . . . .
C62 C 0.31363(11) 0.57353(12) 0.85881(13) 0.0481(5) Uani 1 1 d . . . . .
H62A H 0.2581 0.5761 0.8294 0.072 Uiso 1 1 calc GR . . . .
H62B H 0.3509 0.5848 0.8269 0.072 Uiso 1 1 calc GR . . . .
H62C H 0.3251 0.6128 0.9071 0.072 Uiso 1 1 calc GR . . . .
C63 C 0.41149(11) 0.48532(12) 0.92989(13) 0.0478(4) Uani 1 1 d . . . . .
H63A H 0.4200 0.5229 0.9791 0.072 Uiso 1 1 calc GR . . . .
H63B H 0.4506 0.4994 0.9008 0.072 Uiso 1 1 calc GR . . . .
H63C H 0.4186 0.4316 0.9412 0.072 Uiso 1 1 calc GR . . . .
C64 C 0.16634(9) 0.29395(9) 0.61510(8) 0.0241(3) Uani 1 1 d . . . . .
C65 C 0.09614(9) 0.24487(9) 0.57136(9) 0.0289(3) Uani 1 1 d . . . . .
C66 C 0.06461(10) 0.25454(11) 0.49246(9) 0.0372(4) Uani 1 1 d . . . . .
H66 H 0.0170 0.2239 0.4625 0.045 Uiso 1 1 calc R . . . .
C67 C 0.10287(11) 0.30889(11) 0.45809(9) 0.0389(4) Uani 1 1 d . . . . .
H67 H 0.0805 0.3152 0.4057 0.047 Uiso 1 1 calc R . . . .
C68 C 0.17433(11) 0.35392(10) 0.50138(9) 0.0344(3) Uani 1 1 d . . . . .
H68 H 0.2004 0.3894 0.4772 0.041 Uiso 1 1 calc R . . . .
C69 C 0.20824(9) 0.34721(9) 0.58086(9) 0.0275(3) Uani 1 1 d . . . . .
C70 C 0.05384(10) 0.18305(10) 0.60718(9) 0.0326(3) Uani 1 1 d . . . . .
H70 H 0.0897 0.1789 0.6591 0.039 Uiso 1 1 calc R . . . .
C71 C -0.02757(13) 0.21006(11) 0.62144(16) 0.0568(6) Uani 1 1 d . . . . .
H71A H -0.0181 0.2601 0.6586 0.085 Uiso 1 1 calc GR . . . .
H71B H -0.0533 0.1695 0.6429 0.085 Uiso 1 1 calc GR . . . .
H71C H -0.0628 0.2176 0.5718 0.085 Uiso 1 1 calc GR . . . .
C72 C 0.04048(14) 0.09922(11) 0.55545(13) 0.0497(5) Uani 1 1 d . . . . .
H72A H 0.0017 0.1006 0.5058 0.075 Uiso 1 1 calc GR . . . .
H72B H 0.0195 0.0611 0.5830 0.075 Uiso 1 1 calc GR . . . .
H72C H 0.0918 0.0832 0.5450 0.075 Uiso 1 1 calc GR . . . .
C73 C 0.28784(10) 0.39603(9) 0.62612(10) 0.0317(3) Uani 1 1 d . . . . .
H73 H 0.3041 0.3795 0.6785 0.038 Uiso 1 1 calc R . . . .
C74 C 0.27610(14) 0.48594(11) 0.64014(15) 0.0558(5) Uani 1 1 d . . . . .
H74A H 0.2595 0.5038 0.5897 0.084 Uiso 1 1 calc GR . . . .
H74B H 0.3269 0.5153 0.6702 0.084 Uiso 1 1 calc GR . . . .
H74C H 0.2345 0.4956 0.6694 0.084 Uiso 1 1 calc GR . . . .
C75 C 0.35720(11) 0.37888(12) 0.58343(12) 0.0438(4) Uani 1 1 d . . . . .
H75A H 0.3632 0.3218 0.5748 0.066 Uiso 1 1 calc GR . . . .
H75B H 0.4077 0.4069 0.6158 0.066 Uiso 1 1 calc GR . . . .
H75C H 0.3441 0.3972 0.5329 0.066 Uiso 1 1 calc GR . . . .
C76 C -0.02884(9) 0.53001(8) 0.72204(9) 0.0254(3) Uani 1 1 d . . . . .
C77 C -0.17044(9) 0.53584(8) 0.70238(10) 0.0283(3) Uani 1 1 d . . . . .
C78 C -0.21989(10) 0.54170(10) 0.75660(11) 0.0350(3) Uani 1 1 d . . . . .
H78 H -0.1992 0.5693 0.8085 0.042 Uiso 1 1 calc R . . . .
C79 C -0.30029(11) 0.50644(11) 0.73360(13) 0.0447(4) Uani 1 1 d . . . . .
H79 H -0.3328 0.5099 0.7704 0.054 Uiso 1 1 calc R . . . .
C80 C -0.33203(11) 0.46630(12) 0.65634(13) 0.0467(4) Uani 1 1 d . . . . .
H80 H -0.3856 0.4425 0.6412 0.056 Uiso 1 1 calc R . . . .
C81 C -0.28377(11) 0.46175(11) 0.60187(11) 0.0421(4) Uani 1 1 d . . . . .
H81 H -0.3053 0.4354 0.5496 0.051 Uiso 1 1 calc R . . . .
C82 C -0.20328(10) 0.49615(10) 0.62438(10) 0.0333(3) Uani 1 1 d . . . . .
H82 H -0.1712 0.4927 0.5872 0.040 Uiso 1 1 calc R . . . .
C83 C 0.07848(10) 0.66135(10) 0.83087(9) 0.0333(3) Uani 1 1 d . . . . .
C84 C 0.11457(12) 0.66244(15) 0.91126(11) 0.0526(5) Uani 1 1 d . . . . .
H84 H 0.1393 0.6174 0.9274 0.063 Uiso 1 1 calc R . . . .
C85 C 0.11364(14) 0.7311(2) 0.96773(12) 0.0724(8) Uani 1 1 d . . . . .
H85 H 0.1386 0.7320 1.0213 0.087 Uiso 1 1 calc R . . . .
C86 C 0.07600(15) 0.79723(18) 0.94443(14) 0.0710(8) Uani 1 1 d . . . . .
H86 H 0.0751 0.8426 0.9823 0.085 Uiso 1 1 calc R . . . .
C87 C 0.03991(14) 0.79668(13) 0.86587(14) 0.0575(6) Uani 1 1 d . . . . .
H87 H 0.0145 0.8417 0.8505 0.069 Uiso 1 1 calc R . . . .
C88 C 0.04089(11) 0.72969(10) 0.80888(11) 0.0398(4) Uani 1 1 d . . . . .
H88 H 0.0163 0.7301 0.7555 0.048 Uiso 1 1 calc R . . . .
C89 C 0.10350(9) 0.61137(8) 0.67560(9) 0.0266(3) Uani 1 1 d . . . . .
C90 C 0.06600(11) 0.57982(10) 0.59688(10) 0.0383(4) Uani 1 1 d . . . . .
H90 H 0.0238 0.5389 0.5852 0.046 Uiso 1 1 calc R . . . .
C91 C 0.09068(12) 0.60863(12) 0.53488(11) 0.0447(4) Uani 1 1 d . . . . .
H91 H 0.0643 0.5873 0.4822 0.054 Uiso 1 1 calc R . . . .
C92 C 0.15356(11) 0.66822(11) 0.55049(11) 0.0396(4) Uani 1 1 d . . . . .
H92 H 0.1701 0.6869 0.5087 0.047 Uiso 1 1 calc R . . . .
C93 C 0.19201(12) 0.70016(11) 0.62856(11) 0.0427(4) Uani 1 1 d . . . . .
H93 H 0.2346 0.7407 0.6396 0.051 Uiso 1 1 calc R . . . .
C94 C 0.16741(11) 0.67202(10) 0.69070(10) 0.0377(4) Uani 1 1 d . . . . .
H94 H 0.1939 0.6939 0.7432 0.045 Uiso 1 1 calc R . . . .
C1A C -0.0822(6) 0.9844(9) 0.6960(7) 0.074(4) Uani 0.3 1 d D . P B 2
H1A H -0.1377 0.9815 0.6705 0.089 Uiso 0.3 1 calc R . P B 2
C1B C -0.0364(10) 0.9189(7) 0.6819(9) 0.090(8) Uani 0.3 1 d DG . P B 2
H1B H -0.0612 0.8722 0.6470 0.108 Uiso 0.3 1 calc R . P B 2
C1C C 0.0465(9) 0.9231(6) 0.7200(10) 0.096(8) Uani 0.3 1 d DG . P B 2
H1C H 0.0772 0.8793 0.7106 0.116 Uiso 0.3 1 calc R . P B 2
C1D C 0.0837(5) 0.9929(8) 0.7722(8) 0.064(3) Uani 0.3 1 d DG . P B 2
H1D H 0.1392 0.9958 0.7977 0.077 Uiso 0.3 1 calc R . P B 2
C1E C 0.0379(7) 1.0584(5) 0.7863(6) 0.054(3) Uani 0.3 1 d DG . P B 2
H1E H 0.0627 1.1051 0.8212 0.065 Uiso 0.3 1 calc R . P B 2
C1F C -0.0451(7) 1.0542(6) 0.7482(7) 0.057(3) Uani 0.3 1 d DG . P B 2
H1F H -0.0757 1.0980 0.7576 0.068 Uiso 0.3 1 calc R . P B 2
C101 C 0.0355(4) 0.9118(3) 0.7060(4) 0.076(2) Uani 0.7 1 d D . P C 1
H101 H 0.0515 0.8631 0.6832 0.091 Uiso 0.7 1 calc R . P C 1
C106 C 0.0912(3) 0.9633(4) 0.7669(4) 0.0786(18) Uani 0.7 1 d DG . P C 1
H106 H 0.1444 0.9489 0.7848 0.094 Uiso 0.7 1 calc R . P C 1
C105 C 0.0673(3) 1.0362(3) 0.8010(2) 0.0668(15) Uani 0.7 1 d DG . P C 1
H105 H 0.1045 1.0706 0.8417 0.080 Uiso 0.7 1 calc R . P C 1
C104 C -0.0123(4) 1.0576(2) 0.7743(3) 0.0713(17) Uani 0.7 1 d DG . P C 1
H104 H -0.0282 1.1063 0.7971 0.086 Uiso 0.7 1 calc R . P C 1
C103 C -0.0679(3) 1.0061(4) 0.7134(3) 0.0708(17) Uani 0.7 1 d DG . P C 1
H103 H -0.1211 1.0205 0.6955 0.085 Uiso 0.7 1 calc R . P C 1
C102 C -0.0441(4) 0.9333(4) 0.6793(3) 0.0645(19) Uani 0.7 1 d DG . P C 1
H102 H -0.0813 0.8988 0.6386 0.077 Uiso 0.7 1 calc R . P C 1
C95 C -0.18955(12) 0.27785(12) 0.71167(14) 0.0508(5) Uani 1 1 d . . . . .
H95 H -0.1537 0.2965 0.6838 0.061 Uiso 1 1 calc R . . . .
C96 C -0.22550(12) 0.19976(13) 0.68939(11) 0.0470(4) Uani 1 1 d . . . . .
H96 H -0.2129 0.1652 0.6474 0.056 Uiso 1 1 calc R . . . .
C97 C -0.28029(11) 0.17311(11) 0.72979(11) 0.0414(4) Uani 1 1 d . . . . .
H97 H -0.3051 0.1207 0.7143 0.050 Uiso 1 1 calc R . . . .
C98 C -0.29841(12) 0.22284(11) 0.79206(12) 0.0447(4) Uani 1 1 d . . . . .
H98 H -0.3358 0.2048 0.8188 0.054 Uiso 1 1 calc R . . . .
C99 C -0.26075(14) 0.30015(13) 0.81501(17) 0.0659(7) Uani 1 1 d . . . . .
H99 H -0.2719 0.3341 0.8581 0.079 Uiso 1 1 calc R . . . .
C100 C -0.20643(13) 0.32767(11) 0.77442(17) 0.0633(7) Uani 1 1 d . . . . .
H100 H -0.1815 0.3801 0.7900 0.076 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 0.0181 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'
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
P1 Cu1 S1B 75.36(12) . . ?
C1 Cu1 P1 150.25(4) . . ?
C1 Cu1 S1 135.03(6) . . ?
C1 Cu1 S1A 133.52(14) . . ?
C1 Cu1 S1B 130.11(13) . . ?
S1 Cu1 P1 74.72(4) . . ?
S1A Cu1 P1 75.49(13) . . ?
C29 P1 Cu1 86.86(4) . . ?
C36 P1 Cu1 117.18(5) . . ?
C36 P1 C29 100.90(7) . . ?
C42 P1 Cu1 133.11(5) . . ?
C42 P1 C29 110.08(6) . . ?
C42 P1 C36 102.52(7) . . ?
C1 N1 C2 124.83(12) . . ?
C1 N1 C5 119.45(11) . . ?
C5 N1 C2 115.65(11) . . ?
C1 N2 C4 125.03(11) . . ?
C1 N2 C17 119.51(11) . . ?
C17 N2 C4 115.17(11) . . ?
C29 N3 C30 118.03(13) . . ?
N1 C1 Cu1 121.52(10) . . ?
N1 C1 N2 116.70(12) . . ?
N2 C1 Cu1 121.63(9) . . ?
N1 C2 C3 109.84(11) . . ?
C2 C3 C4 108.91(12) . . ?
N2 C4 C3 110.02(11) . . ?
C6 C5 N1 119.20(13) . . ?
C10 C5 N1 118.91(13) . . ?
C10 C5 C6 121.77(14) . . ?
C5 C6 C11 122.08(14) . . ?
C7 C6 C5 117.82(15) . . ?
C7 C6 C11 120.09(15) . . ?
C8 C7 C6 121.31(16) . . ?
C9 C8 C7 120.04(15) . . ?
C8 C9 C10 121.24(16) . . ?
C5 C10 C9 117.79(15) . . ?
C5 C10 C14 122.44(14) . . ?
C9 C10 C14 119.77(14) . . ?
C6 C11 C12 111.32(17) . . ?
C6 C11 C13 111.22(14) . . ?
C12 C11 C13 109.85(15) . . ?
C10 C14 C15 111.78(15) . . ?
C10 C14 C16 110.83(14) . . ?
C16 C14 C15 110.29(14) . . ?
C18 C17 N2 119.02(13) . . ?
C18 C17 C22 122.07(13) . . ?
C22 C17 N2 118.78(12) . . ?
C17 C18 C23 122.62(13) . . ?
C19 C18 C17 117.80(14) . . ?
C19 C18 C23 119.58(14) . . ?
C20 C19 C18 121.15(15) . . ?
C21 C20 C19 120.09(14) . . ?
C20 C21 C22 121.41(15) . . ?
C17 C22 C26 122.87(13) . . ?
C21 C22 C17 117.40(14) . . ?
C21 C22 C26 119.68(14) . . ?
C18 C23 C24 111.06(14) . . ?
C18 C23 C25 111.05(14) . . ?
C24 C23 C25 109.92(14) . . ?
C22 C26 C28 110.90(13) . . ?
C27 C26 C22 112.90(14) . . ?
C27 C26 C28 110.02(15) . . ?
N3 C29 P1 125.71(11) . . ?
N3 C29 S1 131.47(13) . . ?
N3 C29 S1A 129.1(2) . . ?
N3 C29 S1B 121.4(2) . . ?
S1 C29 P1 102.47(9) . . ?
S1A C29 P1 104.55(19) . . ?
S1B C29 P1 105.18(18) . . ?
C31 C30 N3 122.00(14) . . ?
C31 C30 C35 118.98(15) . . ?
C35 C30 N3 118.90(15) . . ?
C30 C31 C32 120.51(16) . . ?
C33 C32 C31 120.04(17) . . ?
C34 C33 C32 119.60(16) . . ?
C33 C34 C35 120.59(17) . . ?
C34 C35 C30 120.26(16) . . ?
C37 C36 P1 121.64(12) . . ?
C41 C36 P1 119.24(12) . . ?
C41 C36 C37 119.11(15) . . ?
C38 C37 C36 120.10(18) . . ?
C39 C38 C37 119.96(19) . . ?
C40 C39 C38 120.27(17) . . ?
C39 C40 C41 120.06(18) . . ?
C40 C41 C36 120.48(17) . . ?
C43 C42 P1 121.50(12) . . ?
C47 C42 P1 119.84(12) . . ?
C47 C42 C43 118.04(15) . . ?
C42 C43 C44 120.66(16) . . ?
C45 C44 C43 120.41(17) . . ?
C46 C45 C44 119.40(16) . . ?
C45 C46 C47 120.50(16) . . ?
C42 C47 C46 120.97(15) . . ?
C29 S1 Cu1 89.45(8) . . ?
C29 S1A Cu1 92.4(2) . . ?
C29 S1B Cu1 89.5(2) . . ?
S2 Cu2 P2 73.274(14) . . ?
C48 Cu2 S2 143.45(4) . . ?
C48 Cu2 P2 143.20(4) . . ?
C76 S2 Cu2 96.53(5) . . ?
C76 P2 Cu2 82.07(5) . . ?
C83 P2 Cu2 147.60(5) . . ?
C83 P2 C76 104.84(7) . . ?
C83 P2 C89 101.72(7) . . ?
C89 P2 Cu2 107.32(5) . . ?
C89 P2 C76 103.76(7) . . ?
C48 N4 C51 125.03(11) . . ?
C48 N4 C64 119.57(11) . . ?
C64 N4 C51 115.23(11) . . ?
C48 N5 C49 124.85(12) . . ?
C48 N5 C52 119.59(11) . . ?
C52 N5 C49 115.56(11) . . ?
C76 N6 C77 119.00(13) . . ?
N4 C48 Cu2 121.92(10) . . ?
N5 C48 Cu2 120.90(10) . . ?
N5 C48 N4 116.87(12) . . ?
N5 C49 C50 110.02(11) . . ?
C49 C50 C51 108.93(12) . . ?
N4 C51 C50 109.67(11) . . ?
C53 C52 N5 118.67(13) . . ?
C53 C52 C57 122.41(14) . . ?
C57 C52 N5 118.83(13) . . ?
C52 C53 C58 122.52(14) . . ?
C54 C53 C52 117.64(15) . . ?
C54 C53 C58 119.84(15) . . ?
C55 C54 C53 121.14(17) . . ?
C56 C55 C54 120.17(16) . . ?
C55 C56 C57 121.41(17) . . ?
C52 C57 C61 122.90(14) . . ?
C56 C57 C52 117.21(15) . . ?
C56 C57 C61 119.89(15) . . ?
C53 C58 C59 111.11(15) . . ?
C53 C58 C60 111.17(14) . . ?
C59 C58 C60 110.90(14) . . ?
C57 C61 C62 111.67(14) . . ?
C57 C61 C63 110.96(15) . . ?
C63 C61 C62 109.78(14) . . ?
C65 C64 N4 118.96(13) . . ?
C65 C64 C69 122.37(13) . . ?
C69 C64 N4 118.56(13) . . ?
C64 C65 C70 122.33(13) . . ?
C66 C65 C64 117.61(15) . . ?
C66 C65 C70 120.06(14) . . ?
C67 C66 C65 121.15(16) . . ?
C68 C67 C66 120.11(15) . . ?
C67 C68 C69 121.16(15) . . ?
C64 C69 C73 122.70(13) . . ?
C68 C69 C64 117.44(15) . . ?
C68 C69 C73 119.85(14) . . ?
C65 C70 C72 112.28(14) . . ?
C71 C70 C65 111.31(14) . . ?
C71 C70 C72 109.79(15) . . ?
C69 C73 C74 111.19(15) . . ?
C69 C73 C75 111.56(13) . . ?
C74 C73 C75 110.90(15) . . ?
S2 C76 P2 106.72(7) . . ?
N6 C76 S2 129.90(11) . . ?
N6 C76 P2 123.26(11) . . ?
C78 C77 N6 118.55(14) . . ?
C78 C77 C82 118.98(14) . . ?
C82 C77 N6 122.43(14) . . ?
C77 C78 C79 120.30(16) . . ?
C80 C79 C78 120.31(17) . . ?
C81 C80 C79 119.61(16) . . ?
C80 C81 C82 120.54(17) . . ?
C81 C82 C77 120.25(16) . . ?
C84 C83 P2 118.50(16) . . ?
C84 C83 C88 118.41(18) . . ?
C88 C83 P2 123.07(12) . . ?
C83 C84 C85 120.1(2) . . ?
C86 C85 C84 120.2(2) . . ?
C87 C86 C85 120.2(2) . . ?
C86 C87 C88 120.5(2) . . ?
C87 C88 C83 120.52(19) . . ?
C90 C89 P2 122.51(12) . . ?
C90 C89 C94 117.97(15) . . ?
C94 C89 P2 119.20(12) . . ?
C89 C90 C91 120.73(16) . . ?
C92 C91 C90 120.74(17) . . ?
C91 C92 C93 119.41(16) . . ?
C92 C93 C94 120.16(16) . . ?
C93 C94 C89 120.99(16) . . ?
C1B C1A C1F 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C106 C101 C102 120.0 . . ?
C101 C106 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C100 C95 C96 120.13(18) . . ?
C95 C96 C97 119.60(19) . . ?
C98 C97 C96 120.72(17) . . ?
C97 C98 C99 119.23(18) . . ?
C98 C99 C100 120.5(2) . . ?
C95 C100 C99 119.81(18) . . ?
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 P1 2.3286(4) . ?
Cu1 C1 1.9298(13) . ?
Cu1 S1 2.3107(17) . ?
Cu1 S1A 2.264(5) . ?
Cu1 S1B 2.330(5) . ?
P1 C29 1.8479(14) . ?
P1 C36 1.8272(16) . ?
P1 C42 1.8267(15) . ?
N1 C1 1.3438(17) . ?
N1 C2 1.4763(17) . ?
N1 C5 1.4456(18) . ?
N2 C1 1.3450(18) . ?
N2 C4 1.4743(17) . ?
N2 C17 1.4442(17) . ?
N3 C29 1.2724(18) . ?
N3 C30 1.4283(19) . ?
C2 C3 1.510(2) . ?
C3 C4 1.511(2) . ?
C5 C6 1.402(2) . ?
C5 C10 1.400(2) . ?
C6 C7 1.396(2) . ?
C6 C11 1.515(2) . ?
C7 C8 1.377(3) . ?
C8 C9 1.375(3) . ?
C9 C10 1.401(2) . ?
C10 C14 1.516(2) . ?
C11 C12 1.530(3) . ?
C11 C13 1.536(3) . ?
C14 C15 1.531(3) . ?
C14 C16 1.526(2) . ?
C17 C18 1.403(2) . ?
C17 C22 1.406(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.521(2) . ?
C19 C20 1.381(2) . ?
C20 C21 1.379(2) . ?
C21 C22 1.397(2) . ?
C22 C26 1.518(2) . ?
C23 C24 1.526(2) . ?
C23 C25 1.535(2) . ?
C26 C27 1.516(2) . ?
C26 C28 1.523(2) . ?
C29 S1 1.762(2) . ?
C29 S1A 1.706(5) . ?
C29 S1B 1.736(5) . ?
C30 C31 1.383(2) . ?
C30 C35 1.387(2) . ?
C31 C32 1.389(2) . ?
C32 C33 1.384(3) . ?
C33 C34 1.371(3) . ?
C34 C35 1.387(2) . ?
C36 C37 1.390(2) . ?
C36 C41 1.386(2) . ?
C37 C38 1.386(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.369(3) . ?
C40 C41 1.385(2) . ?
C42 C43 1.388(2) . ?
C42 C47 1.378(2) . ?
C43 C44 1.389(3) . ?
C44 C45 1.373(3) . ?
C45 C46 1.365(3) . ?
C46 C47 1.389(2) . ?
Cu2 S2 2.2108(4) . ?
Cu2 P2 2.5909(4) . ?
Cu2 C48 1.9263(14) . ?
S2 C76 1.7435(14) . ?
P2 C76 1.8468(15) . ?
P2 C83 1.8283(17) . ?
P2 C89 1.8316(16) . ?
N4 C48 1.3462(18) . ?
N4 C51 1.4724(17) . ?
N4 C64 1.4419(17) . ?
N5 C48 1.3388(17) . ?
N5 C49 1.4750(17) . ?
N5 C52 1.4449(18) . ?
N6 C76 1.2807(19) . ?
N6 C77 1.4197(19) . ?
C49 C50 1.510(2) . ?
C50 C51 1.515(2) . ?
C52 C53 1.402(2) . ?
C52 C57 1.403(2) . ?
C53 C54 1.396(2) . ?
C53 C58 1.514(2) . ?
C54 C55 1.380(3) . ?
C55 C56 1.379(3) . ?
C56 C57 1.399(2) . ?
C57 C61 1.513(2) . ?
C58 C59 1.528(2) . ?
C58 C60 1.539(2) . ?
C61 C62 1.534(2) . ?
C61 C63 1.528(2) . ?
C64 C65 1.398(2) . ?
C64 C69 1.401(2) . ?
C65 C66 1.395(2) . ?
C65 C70 1.524(2) . ?
C66 C67 1.381(3) . ?
C67 C68 1.380(3) . ?
C68 C69 1.398(2) . ?
C69 C73 1.515(2) . ?
C70 C71 1.517(2) . ?
C70 C72 1.525(2) . ?
C73 C74 1.520(2) . ?
C73 C75 1.533(2) . ?
C77 C78 1.390(2) . ?
C77 C82 1.392(2) . ?
C78 C79 1.392(2) . ?
C79 C80 1.382(3) . ?
C80 C81 1.379(3) . ?
C81 C82 1.389(2) . ?
C83 C84 1.392(2) . ?
C83 C88 1.397(3) . ?
C84 C85 1.397(4) . ?
C85 C86 1.371(4) . ?
C86 C87 1.364(4) . ?
C87 C88 1.382(3) . ?
C89 C90 1.382(2) . ?
C89 C94 1.396(2) . ?
C90 C91 1.390(3) . ?
C91 C92 1.372(3) . ?
C92 C93 1.377(3) . ?
C93 C94 1.387(2) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C101 C106 1.3900 . ?
C101 C102 1.3900 . ?
C106 C105 1.3900 . ?
C105 C104 1.3900 . ?
C104 C103 1.3900 . ?
C103 C102 1.3900 . ?
C95 C96 1.378(3) . ?
C95 C100 1.361(3) . ?
C96 C97 1.381(2) . ?
C97 C98 1.363(3) . ?
C98 C99 1.377(3) . ?
C99 C100 1.382(3) . ?
