# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2378475'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38 Cu N P2 S2'
_chemical_formula_sum            'C44 H38 Cu N P2 S2'
_chemical_formula_weight         770.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H44 N S2 Cu P2'
_chemical_oxdiff_usercomment     GH-Cu-PPh3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   38.4141(11)
_cell_length_b                   15.0917(4)
_cell_length_c                   44.0156(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.023(3)
_cell_angle_gamma                90
_cell_volume                     22930.3(12)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    30562
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.4250
_cell_measurement_theta_min      2.3390
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.76a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            178339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  -6.00   0.50    7.00    --  -15.18 118.00 116.00   98
  2  ω     12.00  58.00   0.50    7.00    --   17.84-118.00  30.00   92
  3  ω     21.00  63.00   0.50    7.00    --  -15.18  19.00  30.00   84
  4  ω    -93.00 -17.00   0.50    7.00    --  -15.18 -19.00-120.00  152
  5  ω     21.00  63.00   0.50    7.00    --  -15.18  19.00-180.00   84
  6  ω     21.00  63.00   0.50    7.00    --  -15.18  19.00-120.00   84
  7  ω    -18.00  39.00   0.50    7.00    --   17.84 -77.00  30.00  114
  8  ω      6.00  62.00   0.50    7.00    --   17.84  57.00   0.00  112
  9  ω     31.00  62.00   0.50    7.00    --   17.84  57.00 -60.00   62
 10  ω      6.00  51.00   0.50    7.00    --   17.84  57.00  60.00   90
 11  ω      0.00  25.00   0.50    7.00    --   17.84 -99.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057071000
_diffrn_orient_matrix_UB_12      0.0425383000
_diffrn_orient_matrix_UB_13      -0.0030196000
_diffrn_orient_matrix_UB_21      0.0195135000
_diffrn_orient_matrix_UB_22      -0.0145257000
_diffrn_orient_matrix_UB_23      0.0067407000
_diffrn_orient_matrix_UB_31      -0.0028776000
_diffrn_orient_matrix_UB_32      -0.0138428000
_diffrn_orient_matrix_UB_33      -0.0163240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21940
_reflns_number_total             35000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         35000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C46(H46A,H46B), C90(H90A,H90B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), N2(H2), 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), C66(H66), C67(H67), C68(H68),
 C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), N3(H3), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
 C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C104(H104), C105(H105),
  C106(H106), C107(H107), C108(H108), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C116(H116), C117(H117), C118(H118), C119(H119),
 C120(H120), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.64631(2) 0.99238(2) 0.51629(2) 0.01318(6) Uani 1 1 d . . . . .
S1 S 0.70334(2) 0.93878(4) 0.56289(2) 0.01566(11) Uani 1 1 d . . . . .
S2 S 0.69840(2) 1.03306(4) 0.50238(2) 0.01670(12) Uani 1 1 d . . . . .
P1 P 0.62000(2) 1.10520(4) 0.53218(2) 0.01271(11) Uani 1 1 d . . . . .
P2 P 0.61336(2) 0.88990(4) 0.47703(2) 0.01318(11) Uani 1 1 d . . . . .
N1 N 0.76228(5) 0.95704(15) 0.54719(5) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.771829 0.974776 0.533334 0.036 Uiso 1 1 calc R U . . .
C1 C 0.72532(6) 0.97376(16) 0.53882(5) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.78813(7) 0.9109(2) 0.57810(6) 0.0363(7) Uani 1 1 d . . . . .
H2A H 0.812653 0.896811 0.576871 0.044 Uiso 1 1 calc R U . . .
H2B H 0.775981 0.854229 0.579581 0.044 Uiso 1 1 calc R U . . .
C3 C 0.79716(7) 0.9647(2) 0.60979(7) 0.0352(7) Uani 1 1 d . . . . .
C4 C 0.80279(8) 1.0551(2) 0.61081(8) 0.0456(8) Uani 1 1 d . . . . .
H4 H 0.802290 1.084481 0.591541 0.055 Uiso 1 1 calc R U . . .
C5 C 0.80918(8) 1.1038(2) 0.63950(8) 0.0588(10) Uani 1 1 d . . . . .
H5 H 0.812920 1.166047 0.639756 0.071 Uiso 1 1 calc R U . . .
C6 C 0.81010(10) 1.0615(2) 0.66784(8) 0.0709(12) Uani 1 1 d . . . . .
H6 H 0.814121 1.094386 0.687505 0.085 Uiso 1 1 calc R U . . .
C7 C 0.80504(11) 0.9704(2) 0.66699(7) 0.0727(13) Uani 1 1 d . . . . .
H7 H 0.805928 0.940619 0.686334 0.087 Uiso 1 1 calc R U . . .
C8 C 0.79874(8) 0.9226(2) 0.63828(7) 0.0507(9) Uani 1 1 d . . . . .
H8 H 0.795449 0.860188 0.638104 0.061 Uiso 1 1 calc R U . . .
C9 C 0.59118(6) 1.18493(15) 0.49958(5) 0.0140(4) Uani 1 1 d . . . . .
C10 C 0.57010(7) 1.15391(17) 0.46676(5) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.570757 1.092629 0.462103 0.028 Uiso 1 1 calc R U . . .
C11 C 0.54821(7) 1.21101(18) 0.44085(6) 0.0283(6) Uani 1 1 d . . . . .
H11 H 0.533754 1.188531 0.418649 0.034 Uiso 1 1 calc R U . . .
C12 C 0.54718(6) 1.30023(17) 0.44695(6) 0.0226(5) Uani 1 1 d . . . . .
H12 H 0.532146 1.339250 0.429029 0.027 Uiso 1 1 calc R U . . .
C13 C 0.56824(7) 1.33277(18) 0.47945(6) 0.0285(6) Uani 1 1 d . . . . .
H13 H 0.567844 1.394294 0.483843 0.034 Uiso 1 1 calc R U . . .
C14 C 0.59002(7) 1.27482(17) 0.50566(6) 0.0255(5) Uani 1 1 d . . . . .
H14 H 0.604211 1.297201 0.527914 0.031 Uiso 1 1 calc R U . . .
C15 C 0.65373(6) 1.17382(15) 0.56655(5) 0.0149(4) Uani 1 1 d . . . . .
C16 C 0.69128(6) 1.18410(16) 0.56978(5) 0.0207(5) Uani 1 1 d . . . . .
H16 H 0.698922 1.154736 0.554582 0.025 Uiso 1 1 calc R U . . .
C17 C 0.71757(7) 1.23764(18) 0.59540(6) 0.0263(6) Uani 1 1 d . . . . .
H17 H 0.743238 1.244022 0.597752 0.032 Uiso 1 1 calc R U . . .
C18 C 0.70657(7) 1.28159(17) 0.61743(5) 0.0239(5) Uani 1 1 d . . . . .
H18 H 0.724495 1.318745 0.634585 0.029 Uiso 1 1 calc R U . . .
C19 C 0.66938(6) 1.27117(17) 0.61437(5) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.661860 1.300781 0.629603 0.026 Uiso 1 1 calc R U . . .
C20 C 0.64312(6) 1.21782(16) 0.58922(5) 0.0198(5) Uani 1 1 d . . . . .
H20 H 0.617657 1.210964 0.587304 0.024 Uiso 1 1 calc R U . . .
C21 C 0.58652(6) 1.06536(15) 0.54858(5) 0.0150(4) Uani 1 1 d . . . . .
C22 C 0.54667(6) 1.07791(17) 0.53184(5) 0.0195(5) Uani 1 1 d . . . . .
H22 H 0.535943 1.115248 0.512532 0.023 Uiso 1 1 calc R U . . .
C23 C 0.52246(6) 1.03577(18) 0.54337(5) 0.0236(5) Uani 1 1 d . . . . .
H23 H 0.495257 1.044783 0.531874 0.028 Uiso 1 1 calc R U . . .
C24 C 0.53761(7) 0.98094(18) 0.57139(6) 0.0256(6) Uani 1 1 d . . . . .
H24 H 0.520893 0.951216 0.578777 0.031 Uiso 1 1 calc R U . . .
C25 C 0.57758(7) 0.96968(17) 0.58868(6) 0.0237(5) Uani 1 1 d . . . . .
H25 H 0.588251 0.933388 0.608289 0.028 Uiso 1 1 calc R U . . .
C26 C 0.60181(7) 1.01137(16) 0.57731(5) 0.0192(5) Uani 1 1 d . . . . .
H26 H 0.629040 1.003206 0.589136 0.023 Uiso 1 1 calc R U . . .
C27 C 0.57734(6) 0.82296(15) 0.48327(5) 0.0154(4) Uani 1 1 d . . . . .
C28 C 0.57261(6) 0.83708(16) 0.51263(5) 0.0208(5) Uani 1 1 d . . . . .
H28 H 0.586983 0.882425 0.527983 0.025 Uiso 1 1 calc R U . . .
C29 C 0.54701(7) 0.78516(18) 0.51950(6) 0.0273(6) Uani 1 1 d . . . . .
H29 H 0.544139 0.794975 0.539596 0.033 Uiso 1 1 calc R U . . .
C30 C 0.52579(7) 0.71958(17) 0.49734(6) 0.0258(6) Uani 1 1 d . . . . .
H30 H 0.508236 0.684681 0.502161 0.031 Uiso 1 1 calc R U . . .
C31 C 0.52992(7) 0.70430(17) 0.46806(6) 0.0246(5) Uani 1 1 d . . . . .
H31 H 0.515308 0.659071 0.452766 0.029 Uiso 1 1 calc R U . . .
C32 C 0.55575(6) 0.75597(16) 0.46126(5) 0.0196(5) Uani 1 1 d . . . . .
H32 H 0.558698 0.745338 0.441248 0.023 Uiso 1 1 calc R U . . .
C33 C 0.64226(6) 0.80631(15) 0.46829(5) 0.0150(4) Uani 1 1 d . . . . .
C34 C 0.67531(7) 0.77509(18) 0.49551(6) 0.0258(6) Uani 1 1 d . . . . .
H34 H 0.682364 0.798533 0.517462 0.031 Uiso 1 1 calc R U . . .
C35 C 0.69799(7) 0.7102(2) 0.49092(6) 0.0333(7) Uani 1 1 d . . . . .
H35 H 0.720261 0.688789 0.509775 0.040 Uiso 1 1 calc R U . . .
C36 C 0.68840(7) 0.67636(19) 0.45895(6) 0.0291(6) Uani 1 1 d . . . . .
H36 H 0.704036 0.631772 0.455894 0.035 Uiso 1 1 calc R U . . .
C37 C 0.65598(7) 0.70773(17) 0.43152(6) 0.0236(5) Uani 1 1 d . . . . .
H37 H 0.649473 0.685131 0.409540 0.028 Uiso 1 1 calc R U . . .
C38 C 0.63287(6) 0.77241(16) 0.43611(5) 0.0194(5) Uani 1 1 d . . . . .
H38 H 0.610578 0.793634 0.417217 0.023 Uiso 1 1 calc R U . . .
C39 C 0.58716(6) 0.94227(15) 0.43550(5) 0.0154(4) Uani 1 1 d . . . . .
C40 C 0.60947(7) 0.98930(16) 0.42302(5) 0.0209(5) Uani 1 1 d . . . . .
H40 H 0.636905 0.989079 0.435266 0.025 Uiso 1 1 calc R U . . .
C41 C 0.59208(7) 1.03619(17) 0.39302(5) 0.0253(5) Uani 1 1 d . . . . .
H41 H 0.607617 1.067137 0.384657 0.030 Uiso 1 1 calc R U . . .
C42 C 0.55199(7) 1.03815(17) 0.37510(5) 0.0250(5) Uani 1 1 d . . . . .
H42 H 0.540019 1.070503 0.354560 0.030 Uiso 1 1 calc R U . . .
C43 C 0.52962(7) 0.99257(16) 0.38743(5) 0.0209(5) Uani 1 1 d . . . . .
H43 H 0.502183 0.993991 0.375362 0.025 Uiso 1 1 calc R U . . .
C44 C 0.54711(6) 0.94456(15) 0.41746(5) 0.0179(5) Uani 1 1 d . . . . .
H44 H 0.531500 0.913183 0.425626 0.021 Uiso 1 1 calc R U . . .
Cu2 Cu 0.64913(2) 0.50108(2) 0.35243(2) 0.01311(6) Uani 1 1 d . . . . .
S3 S 0.70666(2) 0.55688(4) 0.39838(2) 0.01553(11) Uani 1 1 d . . . . .
S4 S 0.70140(2) 0.44238(4) 0.34214(2) 0.01442(11) Uani 1 1 d . . . . .
P3 P 0.61799(2) 0.39648(4) 0.36703(2) 0.01321(11) Uani 1 1 d . . . . .
P4 P 0.61901(2) 0.60600(4) 0.31335(2) 0.01300(11) Uani 1 1 d . . . . .
N2 N 0.76423(5) 0.53205(13) 0.38099(4) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.773625 0.506222 0.368243 0.021 Uiso 1 1 calc R U . . .
C45 C 0.72821(6) 0.51246(14) 0.37516(5) 0.0124(4) Uani 1 1 d . . . . .
C46 C 0.78939(6) 0.59312(17) 0.40690(5) 0.0229(5) Uani 1 1 d . . . . .
H46A H 0.773250 0.639896 0.410120 0.028 Uiso 1 1 calc R U . . .
H46B H 0.806916 0.622128 0.398839 0.028 Uiso 1 1 calc R U . . .
C47 C 0.81373(6) 0.54958(18) 0.44083(6) 0.0240(5) Uani 1 1 d . . . . .
C48 C 0.84471(8) 0.5976(2) 0.46456(6) 0.0391(7) Uani 1 1 d . . . . .
H48 H 0.851079 0.654163 0.458918 0.047 Uiso 1 1 calc R U . . .
C49 C 0.86621(9) 0.5621(3) 0.49655(7) 0.0514(9) Uani 1 1 d . . . . .
H49 H 0.887164 0.594970 0.512876 0.062 Uiso 1 1 calc R U . . .
C50 C 0.85753(9) 0.4803(2) 0.50480(7) 0.0478(9) Uani 1 1 d . . . . .
H50 H 0.872146 0.457045 0.526848 0.057 Uiso 1 1 calc R U . . .
C51 C 0.82756(9) 0.4318(2) 0.48107(7) 0.0520(9) Uani 1 1 d . . . . .
H51 H 0.821736 0.374457 0.486461 0.062 Uiso 1 1 calc R U . . .
C52 C 0.80588(8) 0.4677(2) 0.44909(7) 0.0387(7) Uani 1 1 d . . . . .
H52 H 0.785187 0.434263 0.432728 0.046 Uiso 1 1 calc R U . . .
C53 C 0.59266(6) 0.31366(16) 0.33423(5) 0.0166(5) Uani 1 1 d . . . . .
C54 C 0.56516(6) 0.34231(17) 0.30252(5) 0.0204(5) Uani 1 1 d . . . . .
H54 H 0.558901 0.403493 0.298816 0.025 Uiso 1 1 calc R U . . .
C55 C 0.54696(7) 0.28235(18) 0.27647(6) 0.0258(6) Uani 1 1 d . . . . .
H55 H 0.527827 0.302337 0.255223 0.031 Uiso 1 1 calc R U . . .
C56 C 0.55660(7) 0.19334(18) 0.28131(6) 0.0276(6) Uani 1 1 d . . . . .
H56 H 0.544239 0.152332 0.263383 0.033 Uiso 1 1 calc R U . . .
C57 C 0.58427(8) 0.16431(18) 0.31234(6) 0.0309(6) Uani 1 1 d . . . . .
H57 H 0.591196 0.103419 0.315637 0.037 Uiso 1 1 calc R U . . .
C58 C 0.60200(7) 0.22430(17) 0.33878(6) 0.0240(5) Uani 1 1 d . . . . .
H58 H 0.620671 0.203783 0.360137 0.029 Uiso 1 1 calc R U . . .
C59 C 0.58069(6) 0.44079(15) 0.37798(5) 0.0144(4) Uani 1 1 d . . . . .
C60 C 0.54200(6) 0.41394(16) 0.36344(5) 0.0169(5) Uani 1 1 d . . . . .
H60 H 0.533892 0.366004 0.347874 0.020 Uiso 1 1 calc R U . . .
C61 C 0.51529(6) 0.45712(18) 0.37165(5) 0.0219(5) Uani 1 1 d . . . . .
H61 H 0.488948 0.438868 0.361416 0.026 Uiso 1 1 calc R U . . .
C62 C 0.52663(7) 0.52622(18) 0.39453(5) 0.0234(5) Uani 1 1 d . . . . .
H62 H 0.508158 0.555721 0.399845 0.028 Uiso 1 1 calc R U . . .
C63 C 0.56522(7) 0.55237(17) 0.40973(6) 0.0242(5) Uani 1 1 d . . . . .
H63 H 0.573331 0.598891 0.425913 0.029 Uiso 1 1 calc R U . . .
C64 C 0.59175(6) 0.51070(16) 0.40130(5) 0.0200(5) Uani 1 1 d . . . . .
H64 H 0.617986 0.529734 0.411475 0.024 Uiso 1 1 calc R U . . .
C65 C 0.64784(6) 0.33134(15) 0.40435(5) 0.0162(5) Uani 1 1 d . . . . .
C66 C 0.68759(6) 0.32893(17) 0.41479(6) 0.0231(5) Uani 1 1 d . . . . .
H66 H 0.698541 0.359853 0.402262 0.028 Uiso 1 1 calc R U . . .
C67 C 0.71147(7) 0.28136(19) 0.44355(6) 0.0297(6) Uani 1 1 d . . . . .
H67 H 0.738667 0.280307 0.450696 0.036 Uiso 1 1 calc R U . . .
C68 C 0.69561(7) 0.23567(17) 0.46170(6) 0.0267(6) Uani 1 1 d . . . . .
H68 H 0.711942 0.203450 0.481362 0.032 Uiso 1 1 calc R U . . .
C69 C 0.65622(7) 0.23679(18) 0.45135(6) 0.0270(6) Uani 1 1 d . . . . .
H69 H 0.645343 0.204690 0.463672 0.032 Uiso 1 1 calc R U . . .
C70 C 0.63236(7) 0.28484(17) 0.42288(5) 0.0227(5) Uani 1 1 d . . . . .
H70 H 0.605205 0.285983 0.415995 0.027 Uiso 1 1 calc R U . . .
C71 C 0.59118(6) 0.68706(15) 0.32435(5) 0.0155(4) Uani 1 1 d . . . . .
C72 C 0.60037(7) 0.77648(17) 0.32790(5) 0.0233(5) Uani 1 1 d . . . . .
H72 H 0.620651 0.797526 0.322995 0.028 Uiso 1 1 calc R U . . .
C73 C 0.58024(8) 0.83588(18) 0.33858(6) 0.0299(6) Uani 1 1 d . . . . .
H73 H 0.586855 0.896980 0.340976 0.036 Uiso 1 1 calc R U . . .
C74 C 0.55066(7) 0.80571(18) 0.34567(5) 0.0262(6) Uani 1 1 d . . . . .
H74 H 0.536710 0.846238 0.352693 0.031 Uiso 1 1 calc R U . . .
C75 C 0.54132(7) 0.71662(18) 0.34256(5) 0.0244(5) Uani 1 1 d . . . . .
H75 H 0.520914 0.696015 0.347389 0.029 Uiso 1 1 calc R U . . .
C76 C 0.56179(6) 0.65720(16) 0.33236(5) 0.0192(5) Uani 1 1 d . . . . .
H76 H 0.555740 0.595833 0.330827 0.023 Uiso 1 1 calc R U . . .
C77 C 0.64937(6) 0.67468(15) 0.30035(5) 0.0150(4) Uani 1 1 d . . . . .
C78 C 0.63483(6) 0.71693(16) 0.26887(5) 0.0188(5) Uani 1 1 d . . . . .
H78 H 0.608285 0.710727 0.253430 0.023 Uiso 1 1 calc R U . . .
C79 C 0.65932(7) 0.76810(17) 0.26020(6) 0.0223(5) Uani 1 1 d . . . . .
H79 H 0.649420 0.797407 0.238961 0.027 Uiso 1 1 calc R U . . .
C80 C 0.69810(7) 0.77617(17) 0.28258(6) 0.0249(5) Uani 1 1 d . . . . .
H80 H 0.714874 0.810142 0.276471 0.030 Uiso 1 1 calc R U . . .
C81 C 0.71252(7) 0.73506(17) 0.31377(6) 0.0240(5) Uani 1 1 d . . . . .
H81 H 0.739116 0.741075 0.329094 0.029 Uiso 1 1 calc R U . . .
C82 C 0.68812(6) 0.68497(16) 0.32269(5) 0.0184(5) Uani 1 1 d . . . . .
H82 H 0.698063 0.657503 0.344286 0.022 Uiso 1 1 calc R U . . .
C83 C 0.58474(6) 0.55816(15) 0.27304(5) 0.0152(4) Uani 1 1 d . . . . .
C84 C 0.54600(6) 0.58275(17) 0.25532(5) 0.0186(5) Uani 1 1 d . . . . .
H84 H 0.535869 0.629599 0.263464 0.022 Uiso 1 1 calc R U . . .
C85 C 0.52213(7) 0.53848(18) 0.22560(5) 0.0231(5) Uani 1 1 d . . . . .
H85 H 0.495627 0.554730 0.213788 0.028 Uiso 1 1 calc R U . . .
C86 C 0.53662(7) 0.47145(18) 0.21325(6) 0.0258(6) Uani 1 1 d . . . . .
H86 H 0.520185 0.441698 0.192966 0.031 Uiso 1 1 calc R U . . .
C87 C 0.57522(7) 0.44750(18) 0.23045(6) 0.0260(6) Uani 1 1 d . . . . .
H87 H 0.585366 0.401885 0.221763 0.031 Uiso 1 1 calc R U . . .
C88 C 0.59902(7) 0.48980(17) 0.26022(5) 0.0217(5) Uani 1 1 d . . . . .
H88 H 0.625354 0.472262 0.272104 0.026 Uiso 1 1 calc R U . . .
Cu3 Cu 0.85018(2) 0.51422(2) 0.31390(2) 0.01249(6) Uani 1 1 d . . . . .
S5 S 0.80106(2) 0.45772(4) 0.32928(2) 0.01392(11) Uani 1 1 d . . . . .
S6 S 0.79054(2) 0.56160(4) 0.26911(2) 0.01597(11) Uani 1 1 d . . . . .
P5 P 0.87962(2) 0.40678(4) 0.29819(2) 0.01253(11) Uani 1 1 d . . . . .
P6 P 0.88190(2) 0.62121(4) 0.35171(2) 0.01318(11) Uani 1 1 d . . . . .
N3 N 0.73298(5) 0.51545(13) 0.28442(4) 0.0162(4) Uani 1 1 d . . . . .
H3 H 0.724825 0.486633 0.297456 0.019 Uiso 1 1 calc R U . . .
C89 C 0.77057(6) 0.51324(15) 0.29285(5) 0.0131(4) Uani 1 1 d . . . . .
C90 C 0.70401(6) 0.56204(17) 0.25516(5) 0.0198(5) Uani 1 1 d . . . . .
H90A H 0.717010 0.610034 0.248680 0.024 Uiso 1 1 calc R U . . .
H90B H 0.685021 0.589972 0.261756 0.024 Uiso 1 1 calc R U . . .
C91 C 0.68236(6) 0.50337(17) 0.22458(5) 0.0198(5) Uani 1 1 d . . . . .
C92 C 0.70037(7) 0.43662(19) 0.21547(6) 0.0327(6) Uani 1 1 d . . . . .
H92 H 0.727084 0.425149 0.229090 0.039 Uiso 1 1 calc R U . . .
C93 C 0.68015(8) 0.3858(2) 0.18672(6) 0.0418(8) Uani 1 1 d . . . . .
H93 H 0.693001 0.340127 0.180706 0.050 Uiso 1 1 calc R U . . .
C94 C 0.64121(8) 0.4019(2) 0.16690(6) 0.0386(7) Uani 1 1 d . . . . .
H94 H 0.627101 0.366996 0.147355 0.046 Uiso 1 1 calc R U . . .
C95 C 0.62301(7) 0.4689(2) 0.17563(6) 0.0371(7) Uani 1 1 d . . . . .
H95 H 0.596288 0.480264 0.162000 0.044 Uiso 1 1 calc R U . . .
C96 C 0.64350(7) 0.5200(2) 0.20429(6) 0.0286(6) Uani 1 1 d . . . . .
H96 H 0.630778 0.566584 0.209976 0.034 Uiso 1 1 calc R U . . .
C97 C 0.84822(6) 0.33180(15) 0.26458(5) 0.0139(4) Uani 1 1 d . . . . .
C98 C 0.86145(6) 0.28474(16) 0.24421(5) 0.0174(5) Uani 1 1 d . . . . .
H98 H 0.887723 0.289896 0.248087 0.021 Uiso 1 1 calc R U . . .
C99 C 0.83638(7) 0.23079(17) 0.21849(5) 0.0215(5) Uani 1 1 d . . . . .
H99 H 0.845557 0.198617 0.204902 0.026 Uiso 1 1 calc R U . . .
C100 C 0.79799(7) 0.22359(17) 0.21250(5) 0.0233(5) Uani 1 1 d . . . . .
H100 H 0.780799 0.186682 0.194784 0.028 Uiso 1 1 calc R U . . .
C101 C 0.78470(6) 0.27034(17) 0.23239(5) 0.0228(5) Uani 1 1 d . . . . .
H101 H 0.758241 0.265997 0.228018 0.027 Uiso 1 1 calc R U . . .
C102 C 0.80964(6) 0.32346(16) 0.25865(5) 0.0186(5) Uani 1 1 d . . . . .
H102 H 0.800433 0.354053 0.272557 0.022 Uiso 1 1 calc R U . . .
C103 C 0.90975(6) 0.45171(15) 0.27951(5) 0.0149(4) Uani 1 1 d . . . . .
C104 C 0.89061(6) 0.49797(16) 0.24904(5) 0.0187(5) Uani 1 1 d . . . . .
H104 H 0.863098 0.499057 0.238207 0.022 Uiso 1 1 calc R U . . .
C105 C 0.91100(7) 0.54211(17) 0.23441(6) 0.0235(5) Uani 1 1 d . . . . .
H105 H 0.897479 0.572108 0.213496 0.028 Uiso 1 1 calc R U . . .
C106 C 0.95113(7) 0.54258(17) 0.25026(6) 0.0246(5) Uani 1 1 d . . . . .
H106 H 0.965229 0.573419 0.240429 0.030 Uiso 1 1 calc R U . . .
C107 C 0.97050(7) 0.49780(17) 0.28048(6) 0.0229(5) Uani 1 1 d . . . . .
H107 H 0.998017 0.498123 0.291410 0.027 Uiso 1 1 calc R U . . .
C108 C 0.95022(6) 0.45243(16) 0.29504(5) 0.0185(5) Uani 1 1 d . . . . .
H108 H 0.963961 0.421602 0.315734 0.022 Uiso 1 1 calc R U . . .
C109 C 0.91143(6) 0.33319(15) 0.33219(5) 0.0144(4) Uani 1 1 d . . . . .
C110 C 0.93157(6) 0.26209(16) 0.32725(5) 0.0200(5) Uani 1 1 d . . . . .
H110 H 0.930040 0.251445 0.305431 0.024 Uiso 1 1 calc R U . . .
C111 C 0.95372(6) 0.20696(17) 0.35381(6) 0.0239(5) Uani 1 1 d . . . . .
H111 H 0.966977 0.158072 0.350117 0.029 Uiso 1 1 calc R U . . .
C112 C 0.95660(6) 0.22312(17) 0.38598(6) 0.0234(5) Uani 1 1 d . . . . .
H112 H 0.971934 0.185467 0.404281 0.028 Uiso 1 1 calc R U . . .
C113 C 0.93720(6) 0.29371(17) 0.39124(5) 0.0222(5) Uani 1 1 d . . . . .
H113 H 0.939201 0.304735 0.413203 0.027 Uiso 1 1 calc R U . . .
C114 C 0.91466(6) 0.34895(16) 0.36450(5) 0.0173(5) Uani 1 1 d . . . . .
H114 H 0.901412 0.397681 0.368299 0.021 Uiso 1 1 calc R U . . .
C115 C 0.90906(6) 0.57384(15) 0.39380(5) 0.0146(4) Uani 1 1 d . . . . .
C116 C 0.94919(6) 0.57678(17) 0.41139(5) 0.0212(5) Uani 1 1 d . . . . .
H116 H 0.963716 0.609481 0.402457 0.025 Uiso 1 1 calc R U . . .
C117 C 0.96832(7) 0.53220(19) 0.44204(6) 0.0262(6) Uani 1 1 d . . . . .
H117 H 0.995800 0.533739 0.453649 0.031 Uiso 1 1 calc R U . . .
C118 C 0.94740(7) 0.48564(18) 0.45563(6) 0.0258(6) Uani 1 1 d . . . . .
H118 H 0.960515 0.455961 0.476663 0.031 Uiso 1 1 calc R U . . .
C119 C 0.90750(7) 0.48237(17) 0.43861(5) 0.0225(5) Uani 1 1 d . . . . .
H119 H 0.893119 0.450687 0.447958 0.027 Uiso 1 1 calc R U . . .
C120 C 0.88843(6) 0.52551(16) 0.40780(5) 0.0190(5) Uani 1 1 d . . . . .
H120 H 0.860991 0.522242 0.396014 0.023 Uiso 1 1 calc R U . . .
C121 C 0.91726(6) 0.68790(15) 0.34438(5) 0.0155(4) Uani 1 1 d . . . . .
C122 C 0.92574(6) 0.66601(16) 0.31764(5) 0.0174(5) Uani 1 1 d . . . . .
H122 H 0.913949 0.615525 0.304145 0.021 Uiso 1 1 calc R U . . .
C123 C 0.95138(6) 0.71747(17) 0.31046(5) 0.0206(5) Uani 1 1 d . . . . .
H123 H 0.957047 0.701860 0.292192 0.025 Uiso 1 1 calc R U . . .
C124 C 0.96850(7) 0.79099(18) 0.32988(6) 0.0260(6) Uani 1 1 d . . . . .
H124 H 0.985920 0.826205 0.325000 0.031 Uiso 1 1 calc R U . . .
C125 C 0.96023(7) 0.81328(19) 0.35646(6) 0.0309(6) Uani 1 1 d . . . . .
H125 H 0.972049 0.863938 0.369829 0.037 Uiso 1 1 calc R U . . .
C126 C 0.93485(7) 0.76234(17) 0.36379(6) 0.0258(6) Uani 1 1 d . . . . .
H126 H 0.929412 0.778280 0.382146 0.031 Uiso 1 1 calc R U . . .
C127 C 0.85348(6) 0.70992(15) 0.35868(5) 0.0165(5) Uani 1 1 d . . . . .
C128 C 0.85935(6) 0.73853(16) 0.39074(5) 0.0192(5) Uani 1 1 d . . . . .
H128 H 0.877567 0.708960 0.410323 0.023 Uiso 1 1 calc R U . . .
C129 C 0.83859(7) 0.81016(17) 0.39402(6) 0.0233(5) Uani 1 1 d . . . . .
H129 H 0.842405 0.828601 0.415900 0.028 Uiso 1 1 calc R U . . .
C130 C 0.81241(6) 0.85506(17) 0.36584(6) 0.0233(5) Uani 1 1 d . . . . .
H130 H 0.798407 0.904219 0.368297 0.028 Uiso 1 1 calc R U . . .
C131 C 0.80681(6) 0.82736(17) 0.33381(6) 0.0224(5) Uani 1 1 d . . . . .
H131 H 0.789259 0.858469 0.314341 0.027 Uiso 1 1 calc R U . . .
C132 C 0.82674(6) 0.75460(17) 0.33025(5) 0.0209(5) Uani 1 1 d . . . . .
H132 H 0.822174 0.735018 0.308305 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3911(6) . ?
Cu1 S2 2.4146(6) . ?
Cu1 P1 2.2428(6) . ?
Cu1 P2 2.2497(6) . ?
S1 C1 1.703(2) . ?
S2 C1 1.729(2) . ?
P1 C9 1.827(2) . ?
P1 C15 1.822(2) . ?
P1 C21 1.830(2) . ?
P2 C27 1.829(2) . ?
P2 C33 1.829(2) . ?
P2 C39 1.834(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.325(3) . ?
N1 C2 1.461(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(4) . ?
C3 C4 1.379(4) . ?
C3 C8 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 C14 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C20 1.400(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.399(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(3) . ?
C27 C32 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 C38 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(3) . ?
C39 C44 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(3) . ?
C44 H44 0.9500 . ?
Cu2 S3 2.4004(6) . ?
Cu2 S4 2.4124(6) . ?
Cu2 P3 2.2382(6) . ?
Cu2 P4 2.2490(6) . ?
S3 C45 1.709(2) . ?
S4 C45 1.726(2) . ?
P3 C53 1.833(2) . ?
P3 C59 1.828(2) . ?
P3 C65 1.824(2) . ?
P4 C71 1.825(2) . ?
P4 C77 1.830(2) . ?
P4 C83 1.831(2) . ?
N2 H2 0.8800 . ?
N2 C45 1.325(3) . ?
N2 C46 1.455(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.520(3) . ?
C47 C48 1.394(3) . ?
C47 C52 1.359(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.368(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.399(3) . ?
C53 C58 1.387(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(3) . ?
C59 C64 1.402(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(3) . ?
C65 C70 1.392(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.393(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.376(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(3) . ?
C71 C76 1.397(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.381(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.400(3) . ?
C77 C82 1.387(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.394(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.381(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.394(3) . ?
C83 C88 1.398(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.395(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.377(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.382(3) . ?
C88 H88 0.9500 . ?
Cu3 S5 2.4219(6) . ?
Cu3 S6 2.3841(6) . ?
Cu3 P5 2.2522(6) . ?
Cu3 P6 2.2543(6) . ?
S5 C89 1.731(2) . ?
S6 C89 1.707(2) . ?
P5 C97 1.832(2) . ?
P5 C103 1.820(2) . ?
P5 C109 1.833(2) . ?
P6 C115 1.826(2) . ?
P6 C121 1.829(2) . ?
P6 C127 1.837(2) . ?
N3 H3 0.8800 . ?
N3 C89 1.324(3) . ?
N3 C90 1.461(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.518(3) . ?
C91 C92 1.378(3) . ?
C91 C96 1.385(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.390(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.383(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.376(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.391(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.402(3) . ?
C97 C102 1.393(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.384(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.384(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.385(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.387(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(3) . ?
C103 C108 1.397(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.384(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.385(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.383(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.387(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.394(3) . ?
C109 C114 1.393(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.382(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.393(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.377(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.391(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.389(3) . ?
C115 C120 1.403(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.394(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.385(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.380(3) . ?
C119 H119 0.9500 . ?
C119 C120 1.389(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.392(3) . ?
C121 C126 1.393(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.395(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.379(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.382(3) . ?
C125 H125 0.9500 . ?
C125 C126 1.386(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.396(3) . ?
C127 C132 1.396(3) . ?
C128 H128 0.9500 . ?
C128 C129 1.388(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.384(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.394(3) . ?
C131 H131 0.9500 . ?
C131 C132 1.386(3) . ?
C132 H132 0.9500 . ?

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
S1 Cu1 S2 75.778(19) . . ?
P1 Cu1 S1 110.98(2) . . ?
P1 Cu1 S2 115.03(2) . . ?
P1 Cu1 P2 125.64(2) . . ?
P2 Cu1 S1 114.91(2) . . ?
P2 Cu1 S2 103.27(2) . . ?
C1 S1 Cu1 83.06(7) . . ?
C1 S2 Cu1 81.84(7) . . ?
C9 P1 Cu1 117.11(7) . . ?
C9 P1 C21 103.74(10) . . ?
C15 P1 Cu1 115.89(7) . . ?
C15 P1 C9 104.05(10) . . ?
C15 P1 C21 103.07(9) . . ?
C21 P1 Cu1 111.37(8) . . ?
C27 P2 Cu1 118.18(7) . . ?
C27 P2 C33 102.69(10) . . ?
C27 P2 C39 105.49(10) . . ?
C33 P2 Cu1 116.54(7) . . ?
C33 P2 C39 101.89(9) . . ?
C39 P2 Cu1 110.30(8) . . ?
C1 N1 H1 118.1 . . ?
C1 N1 C2 123.85(19) . . ?
C2 N1 H1 118.1 . . ?
S1 C1 S2 118.67(12) . . ?
N1 C1 S1 122.09(17) . . ?
N1 C1 S2 119.25(16) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N1 C2 C3 112.9(2) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 C8 118.7(3) . . ?
C8 C3 C2 119.3(3) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 P1 118.03(18) . . ?
C14 C9 P1 123.53(16) . . ?
C14 C9 C10 118.4(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.8(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P1 118.36(16) . . ?
C16 C15 C20 119.1(2) . . ?
C20 C15 P1 122.55(16) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P1 123.17(16) . . ?
C22 C21 C26 119.1(2) . . ?
C26 C21 P1 117.31(16) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 P2 117.93(17) . . ?
C32 C27 P2 123.71(16) . . ?
C32 C27 C28 118.3(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(2) . . ?
C32 C31 H31 120.3 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.3(2) . . ?
C31 C32 H32 119.4 . . ?
C34 C33 P2 117.48(16) . . ?
C34 C33 C38 118.8(2) . . ?
C38 C33 P2 123.74(17) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C40 C39 P2 116.58(16) . . ?
C44 C39 P2 124.53(17) . . ?
C44 C39 C40 118.6(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(2) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.5(2) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
S3 Cu2 S4 75.676(19) . . ?
P3 Cu2 S3 114.58(2) . . ?
P3 Cu2 S4 112.87(2) . . ?
P3 Cu2 P4 123.76(2) . . ?
P4 Cu2 S3 111.83(2) . . ?
P4 Cu2 S4 107.83(2) . . ?
C45 S3 Cu2 82.35(7) . . ?
C45 S4 Cu2 81.67(7) . . ?
C53 P3 Cu2 114.88(7) . . ?
C59 P3 Cu2 113.42(8) . . ?
C59 P3 C53 104.51(10) . . ?
C65 P3 Cu2 115.77(7) . . ?
C65 P3 C53 104.39(11) . . ?
C65 P3 C59 102.43(9) . . ?
C71 P4 Cu2 115.71(7) . . ?
C71 P4 C77 103.38(10) . . ?
C71 P4 C83 105.40(10) . . ?
C77 P4 Cu2 116.97(7) . . ?
C77 P4 C83 101.90(9) . . ?
C83 P4 Cu2 111.92(8) . . ?
C45 N2 H2 117.6 . . ?
C45 N2 C46 124.83(18) . . ?
C46 N2 H2 117.6 . . ?
S3 C45 S4 118.52(12) . . ?
N2 C45 S3 122.35(16) . . ?
N2 C45 S4 119.10(15) . . ?
N2 C46 H46A 108.7 . . ?
N2 C46 H46B 108.7 . . ?
N2 C46 C47 114.0(2) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C48 C47 C46 117.8(2) . . ?
C52 C47 C46 122.9(2) . . ?
C52 C47 C48 119.3(2) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
C47 C52 C51 121.3(3) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 P3 118.84(18) . . ?
C58 C53 P3 122.34(18) . . ?
C58 C53 C54 118.6(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.7(2) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(2) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 C57 120.7(2) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 P3 124.97(17) . . ?
C60 C59 C64 118.3(2) . . ?
C64 C59 P3 116.59(16) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.7(2) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(2) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(2) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.2(2) . . ?
C63 C64 H64 119.4 . . ?
C66 C65 P3 118.52(16) . . ?
C66 C65 C70 118.9(2) . . ?
C70 C65 P3 122.57(17) . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.3(2) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0(2) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.1(2) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 119.7 . . ?
C69 C70 C65 120.6(2) . . ?
C69 C70 H70 119.7 . . ?
C72 C71 P4 122.19(17) . . ?
C72 C71 C76 118.7(2) . . ?
C76 C71 P4 118.90(18) . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.9(2) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8(2) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.1(2) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(2) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.5(2) . . ?
C75 C76 H76 119.8 . . ?
C78 C77 P4 122.37(16) . . ?
C82 C77 P4 118.35(16) . . ?
C82 C77 C78 119.3(2) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0(2) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 119.9(2) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.3(2) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0(2) . . ?
C82 C81 H81 120.0 . . ?
C77 C82 C81 120.5(2) . . ?
C77 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C84 C83 P4 125.08(17) . . ?
C84 C83 C88 118.8(2) . . ?
C88 C83 P4 116.05(16) . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 119.9(2) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.6(2) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 120.1 . . ?
C85 C86 C87 119.8(2) . . ?
C87 C86 H86 120.1 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.1(2) . . ?
C88 C87 H87 119.9 . . ?
C83 C88 H88 119.7 . . ?
C87 C88 C83 120.7(2) . . ?
C87 C88 H88 119.7 . . ?
S6 Cu3 S5 75.685(19) . . ?
P5 Cu3 S5 112.95(2) . . ?
P5 Cu3 S6 113.07(2) . . ?
P5 Cu3 P6 124.11(2) . . ?
P6 Cu3 S5 106.31(2) . . ?
P6 Cu3 S6 114.06(2) . . ?
C89 S5 Cu3 82.20(7) . . ?
C89 S6 Cu3 83.83(7) . . ?
C97 P5 Cu3 116.82(7) . . ?
C97 P5 C109 104.59(10) . . ?
C103 P5 Cu3 112.03(8) . . ?
C103 P5 C97 100.91(9) . . ?
C103 P5 C109 105.44(10) . . ?
C109 P5 Cu3 115.47(7) . . ?
C115 P6 Cu3 110.59(8) . . ?
C115 P6 C121 104.85(10) . . ?
C115 P6 C127 103.46(10) . . ?
C121 P6 Cu3 117.81(7) . . ?
C121 P6 C127 99.80(10) . . ?
C127 P6 Cu3 118.50(7) . . ?
C89 N3 H3 117.5 . . ?
C89 N3 C90 125.05(18) . . ?
C90 N3 H3 117.5 . . ?
S6 C89 S5 118.08(12) . . ?
N3 C89 S5 118.88(15) . . ?
N3 C89 S6 123.03(15) . . ?
N3 C90 H90A 108.7 . . ?
N3 C90 H90B 108.7 . . ?
N3 C90 C91 114.21(19) . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 H90A 108.7 . . ?
C91 C90 H90B 108.7 . . ?
C92 C91 C90 122.3(2) . . ?
C92 C91 C96 118.8(2) . . ?
C96 C91 C90 118.8(2) . . ?
C91 C92 H92 119.4 . . ?
C91 C92 C93 121.2(2) . . ?
C93 C92 H92 119.4 . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.6(3) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 120.2 . . ?
C95 C94 C93 119.7(3) . . ?
C95 C94 H94 120.2 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.4(2) . . ?
C96 C95 H95 119.8 . . ?
C91 C96 C95 120.3(3) . . ?
C91 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C98 C97 P5 122.28(16) . . ?
C102 C97 P5 118.44(16) . . ?
C102 C97 C98 119.26(19) . . ?
C97 C98 H98 119.9 . . ?
C99 C98 C97 120.2(2) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 H99 119.9 . . ?
C100 C99 C98 120.2(2) . . ?
C100 C99 H99 119.9 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.8(2) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 119.7 . . ?
C100 C101 C102 120.7(2) . . ?
C102 C101 H101 119.7 . . ?
C97 C102 H102 120.1 . . ?
C101 C102 C97 119.8(2) . . ?
C101 C102 H102 120.1 . . ?
C104 C103 P5 116.59(16) . . ?
C108 C103 P5 125.00(16) . . ?
C108 C103 C104 118.0(2) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.3(2) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0(2) . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.3 . . ?
C107 C106 C105 119.5(2) . . ?
C107 C106 H106 120.3 . . ?
C106 C107 H107 119.6 . . ?
C106 C107 C108 120.8(2) . . ?
C108 C107 H107 119.6 . . ?
C103 C108 H108 119.8 . . ?
C107 C108 C103 120.5(2) . . ?
C107 C108 H108 119.8 . . ?
C110 C109 P5 123.76(16) . . ?
C114 C109 P5 117.31(16) . . ?
C114 C109 C110 118.9(2) . . ?
C109 C110 H110 119.7 . . ?
C111 C110 C109 120.6(2) . . ?
C111 C110 H110 119.7 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 119.9(2) . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0(2) . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 119.9 . . ?
C112 C113 C114 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C109 C114 H114 119.8 . . ?
C113 C114 C109 120.3(2) . . ?
C113 C114 H114 119.8 . . ?
C116 C115 P6 123.60(17) . . ?
C116 C115 C120 118.3(2) . . ?
C120 C115 P6 117.88(16) . . ?
C115 C116 H116 119.7 . . ?
C115 C116 C117 120.6(2) . . ?
C117 C116 H116 119.7 . . ?
C116 C117 H117 119.9 . . ?
C118 C117 C116 120.2(2) . . ?
C118 C117 H117 119.9 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0(2) . . ?
C119 C118 H118 120.0 . . ?
C118 C119 H119 120.1 . . ?
C118 C119 C120 119.8(2) . . ?
C120 C119 H119 120.1 . . ?
C115 C120 H120 119.5 . . ?
C119 C120 C115 121.0(2) . . ?
C119 C120 H120 119.5 . . ?
C122 C121 P6 119.07(17) . . ?
C122 C121 C126 118.6(2) . . ?
C126 C121 P6 122.24(16) . . ?
C121 C122 H122 119.7 . . ?
C121 C122 C123 120.7(2) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0(2) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.1 . . ?
C123 C124 C125 119.8(2) . . ?
C125 C124 H124 120.1 . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.6(2) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 H126 119.8 . . ?
C125 C126 C121 120.4(2) . . ?
C125 C126 H126 119.8 . . ?
C128 C127 P6 123.38(17) . . ?
C132 C127 P6 117.38(16) . . ?
C132 C127 C128 119.1(2) . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0(2) . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 119.6 . . ?
C130 C129 C128 120.9(2) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 H130 120.4 . . ?
C129 C130 C131 119.3(2) . . ?
C131 C130 H130 120.4 . . ?
C130 C131 H131 119.9 . . ?
C132 C131 C130 120.3(2) . . ?
C132 C131 H131 119.9 . . ?
C127 C132 H132 119.8 . . ?
C131 C132 C127 120.5(2) . . ?
C131 C132 H132 119.8 . . ?

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 S2 7.67(13) . . . . ?
Cu1 S1 C1 N1 -172.4(2) . . . . ?
Cu1 S2 C1 S1 -7.62(13) . . . . ?
Cu1 S2 C1 N1 172.5(2) . . . . ?
Cu1 P1 C9 C10 33.30(19) . . . . ?
Cu1 P1 C9 C14 -144.99(17) . . . . ?
Cu1 P1 C15 C16 31.0(2) . . . . ?
Cu1 P1 C15 C20 -150.41(17) . . . . ?
Cu1 P1 C21 C22 -111.14(19) . . . . ?
Cu1 P1 C21 C26 61.45(18) . . . . ?
Cu1 P2 C27 C28 -1.6(2) . . . . ?
Cu1 P2 C27 C32 -178.35(16) . . . . ?
Cu1 P2 C33 C34 37.7(2) . . . . ?
Cu1 P2 C33 C38 -142.55(17) . . . . ?
Cu1 P2 C39 C40 58.54(18) . . . . ?
Cu1 P2 C39 C44 -115.66(19) . . . . ?
P1 C9 C10 C11 -178.98(18) . . . . ?
P1 C9 C14 C13 178.21(18) . . . . ?
P1 C15 C16 C17 178.70(19) . . . . ?
P1 C15 C20 C19 -178.22(18) . . . . ?
P1 C21 C22 C23 171.35(18) . . . . ?
P1 C21 C26 C25 -171.84(18) . . . . ?
P2 C27 C28 C29 -176.85(19) . . . . ?
P2 C27 C32 C31 177.05(18) . . . . ?
P2 C33 C34 C35 178.3(2) . . . . ?
P2 C33 C38 C37 -178.94(18) . . . . ?
P2 C39 C40 C41 -175.49(19) . . . . ?
P2 C39 C44 C43 174.35(17) . . . . ?
N1 C2 C3 C4 -38.3(3) . . . . ?
N1 C2 C3 C8 139.8(2) . . . . ?
C1 N1 C2 C3 -68.7(3) . . . . ?
C2 N1 C1 S1 -2.6(4) . . . . ?
C2 N1 C1 S2 177.3(2) . . . . ?
C2 C3 C4 C5 176.9(2) . . . . ?
C2 C3 C8 C7 -176.9(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C3 C8 C7 1.3(4) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C7 C8 C3 -0.3(5) . . . . ?
C8 C3 C4 C5 -1.2(4) . . . . ?
C9 P1 C15 C16 -99.08(19) . . . . ?
C9 P1 C15 C20 79.5(2) . . . . ?
C9 P1 C21 C22 15.7(2) . . . . ?
C9 P1 C21 C26 -171.71(17) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C9 0.6(4) . . . . ?
C14 C9 C10 C11 -0.6(3) . . . . ?
C15 P1 C9 C10 162.63(17) . . . . ?
C15 P1 C9 C14 -15.7(2) . . . . ?
C15 P1 C21 C22 124.0(2) . . . . ?
C15 P1 C21 C26 -63.45(19) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C20 C15 C16 C17 0.1(3) . . . . ?
C21 P1 C9 C10 -89.84(18) . . . . ?
C21 P1 C9 C14 91.9(2) . . . . ?
C21 P1 C15 C16 152.89(18) . . . . ?
C21 P1 C15 C20 -28.5(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C26 C21 C22 C23 -1.1(3) . . . . ?
C27 P2 C33 C34 -93.1(2) . . . . ?
C27 P2 C33 C38 86.6(2) . . . . ?
C27 P2 C39 C40 -172.78(17) . . . . ?
C27 P2 C39 C44 13.0(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C27 C32 C31 0.3(3) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C27 -0.3(4) . . . . ?
C32 C27 C28 C29 0.1(3) . . . . ?
C33 P2 C27 C28 128.23(18) . . . . ?
C33 P2 C27 C32 -48.6(2) . . . . ?
C33 P2 C39 C40 -65.85(19) . . . . ?
C33 P2 C39 C44 120.0(2) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 -0.7(4) . . . . ?
C36 C37 C38 C33 0.2(4) . . . . ?
C38 C33 C34 C35 -1.4(4) . . . . ?
C39 P2 C27 C28 -125.41(18) . . . . ?
C39 P2 C27 C32 57.8(2) . . . . ?
C39 P2 C33 C34 157.78(19) . . . . ?
C39 P2 C33 C38 -22.5(2) . . . . ?
C39 C40 C41 C42 0.9(4) . . . . ?
C40 C39 C44 C43 0.3(3) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C39 0.4(3) . . . . ?
C44 C39 C40 C41 -0.9(3) . . . . ?
Cu2 S3 C45 S4 -12.65(11) . . . . ?
Cu2 S3 C45 N2 165.26(19) . . . . ?
Cu2 S4 C45 S3 12.61(11) . . . . ?
Cu2 S4 C45 N2 -165.37(18) . . . . ?
Cu2 P3 C53 C54 -56.15(18) . . . . ?
Cu2 P3 C53 C58 118.45(17) . . . . ?
Cu2 P3 C59 C60 125.90(18) . . . . ?
Cu2 P3 C59 C64 -50.02(18) . . . . ?
Cu2 P3 C65 C66 -20.2(2) . . . . ?
Cu2 P3 C65 C70 159.18(18) . . . . ?
Cu2 P4 C71 C72 117.14(17) . . . . ?
Cu2 P4 C71 C76 -57.11(18) . . . . ?
Cu2 P4 C77 C78 155.13(16) . . . . ?
Cu2 P4 C77 C82 -25.0(2) . . . . ?
Cu2 P4 C83 C84 127.83(18) . . . . ?
Cu2 P4 C83 C88 -49.96(18) . . . . ?
P3 C53 C54 C55 176.35(17) . . . . ?
P3 C53 C58 C57 -174.80(18) . . . . ?
P3 C59 C60 C61 -174.73(17) . . . . ?
P3 C59 C64 C63 176.07(18) . . . . ?
P3 C65 C66 C67 178.7(2) . . . . ?
P3 C65 C70 C69 -179.35(19) . . . . ?
P4 C71 C72 C73 -175.56(18) . . . . ?
P4 C71 C76 C75 176.66(16) . . . . ?
P4 C77 C78 C79 -179.65(18) . . . . ?
P4 C77 C82 C81 178.80(18) . . . . ?
P4 C83 C84 C85 -176.86(17) . . . . ?
P4 C83 C88 C87 178.16(18) . . . . ?
N2 C46 C47 C48 165.5(2) . . . . ?
N2 C46 C47 C52 -16.3(3) . . . . ?
C45 N2 C46 C47 90.1(3) . . . . ?
C46 N2 C45 S3 -0.8(3) . . . . ?
C46 N2 C45 S4 177.09(17) . . . . ?
C46 C47 C48 C49 176.2(2) . . . . ?
C46 C47 C52 C51 -176.5(3) . . . . ?
C47 C48 C49 C50 0.7(5) . . . . ?
C48 C47 C52 C51 1.6(4) . . . . ?
C48 C49 C50 C51 1.0(5) . . . . ?
C49 C50 C51 C52 -1.4(5) . . . . ?
C50 C51 C52 C47 0.1(5) . . . . ?
C52 C47 C48 C49 -2.0(4) . . . . ?
C53 P3 C59 C60 0.1(2) . . . . ?
C53 P3 C59 C64 -175.87(17) . . . . ?
C53 P3 C65 C66 107.1(2) . . . . ?
C53 P3 C65 C70 -73.5(2) . . . . ?
C53 C54 C55 C56 -1.7(3) . . . . ?
C54 C53 C58 C57 -0.2(3) . . . . ?
C54 C55 C56 C57 0.5(4) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
C56 C57 C58 C53 -1.0(4) . . . . ?
C58 C53 C54 C55 1.5(3) . . . . ?
C59 P3 C53 C54 68.77(18) . . . . ?
C59 P3 C53 C58 -116.63(19) . . . . ?
C59 P3 C65 C66 -144.12(19) . . . . ?
C59 P3 C65 C70 35.2(2) . . . . ?
C59 C60 C61 C62 -0.8(3) . . . . ?
C60 C59 C64 C63 -0.1(3) . . . . ?
C60 C61 C62 C63 -0.6(3) . . . . ?
C61 C62 C63 C64 1.6(4) . . . . ?
C62 C63 C64 C59 -1.2(4) . . . . ?
C64 C59 C60 C61 1.1(3) . . . . ?
C65 P3 C53 C54 175.99(16) . . . . ?
C65 P3 C53 C58 -9.4(2) . . . . ?
C65 P3 C59 C60 -108.60(19) . . . . ?
C65 P3 C59 C64 75.48(19) . . . . ?
C65 C66 C67 C68 0.5(4) . . . . ?
C66 C65 C70 C69 0.0(4) . . . . ?
C66 C67 C68 C69 0.2(4) . . . . ?
C67 C68 C69 C70 -0.9(4) . . . . ?
C68 C69 C70 C65 0.8(4) . . . . ?
C70 C65 C66 C67 -0.6(4) . . . . ?
C71 P4 C77 C78 -76.5(2) . . . . ?
C71 P4 C77 C82 103.42(19) . . . . ?
C71 P4 C83 C84 1.3(2) . . . . ?
C71 P4 C83 C88 -176.54(17) . . . . ?
C71 C72 C73 C74 -0.2(4) . . . . ?
C72 C71 C76 C75 2.2(3) . . . . ?
C72 C73 C74 C75 0.7(4) . . . . ?
C73 C74 C75 C76 0.2(4) . . . . ?
C74 C75 C76 C71 -1.7(3) . . . . ?
C76 C71 C72 C73 -1.3(3) . . . . ?
C77 P4 C71 C72 -12.0(2) . . . . ?
C77 P4 C71 C76 173.70(16) . . . . ?
C77 P4 C83 C84 -106.4(2) . . . . ?
C77 P4 C83 C88 75.80(19) . . . . ?
C77 C78 C79 C80 0.8(4) . . . . ?
C78 C77 C82 C81 -1.3(3) . . . . ?
C78 C79 C80 C81 -1.2(4) . . . . ?
C79 C80 C81 C82 0.4(4) . . . . ?
C80 C81 C82 C77 0.9(4) . . . . ?
C82 C77 C78 C79 0.5(3) . . . . ?
C83 P4 C71 C72 -118.63(19) . . . . ?
C83 P4 C71 C76 67.12(18) . . . . ?
C83 P4 C77 C78 32.8(2) . . . . ?
C83 P4 C77 C82 -147.37(18) . . . . ?
C83 C84 C85 C86 -1.1(3) . . . . ?
C84 C83 C88 C87 0.2(3) . . . . ?
C84 C85 C86 C87 0.1(4) . . . . ?
C85 C86 C87 C88 1.0(4) . . . . ?
C86 C87 C88 C83 -1.2(4) . . . . ?
C88 C83 C84 C85 0.9(3) . . . . ?
Cu3 S5 C89 S6 4.29(11) . . . . ?
Cu3 S5 C89 N3 -176.50(18) . . . . ?
Cu3 S6 C89 S5 -4.34(11) . . . . ?
Cu3 S6 C89 N3 176.49(19) . . . . ?
Cu3 P5 C97 C98 156.46(16) . . . . ?
Cu3 P5 C97 C102 -21.8(2) . . . . ?
Cu3 P5 C103 C104 -64.56(18) . . . . ?
Cu3 P5 C103 C108 107.62(19) . . . . ?
Cu3 P5 C109 C110 178.88(17) . . . . ?
Cu3 P5 C109 C114 0.36(19) . . . . ?
Cu3 P6 C115 C116 116.51(19) . . . . ?
Cu3 P6 C115 C120 -57.95(18) . . . . ?
Cu3 P6 C121 C122 -5.3(2) . . . . ?
Cu3 P6 C121 C126 171.93(17) . . . . ?
Cu3 P6 C127 C128 133.00(17) . . . . ?
Cu3 P6 C127 C132 -51.8(2) . . . . ?
P5 C97 C98 C99 -178.14(17) . . . . ?
P5 C97 C102 C101 177.08(18) . . . . ?
P5 C103 C104 C105 173.63(18) . . . . ?
P5 C103 C108 C107 -172.08(18) . . . . ?
P5 C109 C110 C111 -177.13(18) . . . . ?
P5 C109 C114 C113 177.67(17) . . . . ?
P6 C115 C116 C117 -173.98(19) . . . . ?
P6 C115 C120 C119 175.40(18) . . . . ?
P6 C121 C122 C123 177.42(17) . . . . ?
P6 C121 C126 C125 -177.19(19) . . . . ?
P6 C127 C128 C129 175.44(18) . . . . ?
P6 C127 C132 C131 -174.22(18) . . . . ?
N3 C90 C91 C92 -38.8(3) . . . . ?
N3 C90 C91 C96 144.0(2) . . . . ?
C89 N3 C90 C91 98.0(3) . . . . ?
C90 N3 C89 S5 177.83(17) . . . . ?
C90 N3 C89 S6 -3.0(3) . . . . ?
C90 C91 C92 C93 -177.9(2) . . . . ?
C90 C91 C96 C95 178.5(2) . . . . ?
C91 C92 C93 C94 -0.3(5) . . . . ?
C92 C91 C96 C95 1.2(4) . . . . ?
C92 C93 C94 C95 0.8(5) . . . . ?
C93 C94 C95 C96 -0.2(4) . . . . ?
C94 C95 C96 C91 -0.8(4) . . . . ?
C96 C91 C92 C93 -0.7(4) . . . . ?
C97 P5 C103 C104 60.45(19) . . . . ?
C97 P5 C103 C108 -127.4(2) . . . . ?
C97 P5 C109 C110 49.1(2) . . . . ?
C97 P5 C109 C114 -129.46(17) . . . . ?
C97 C98 C99 C100 0.6(4) . . . . ?
C98 C97 C102 C101 -1.3(3) . . . . ?
C98 C99 C100 C101 -0.2(4) . . . . ?
C99 C100 C101 C102 -0.9(4) . . . . ?
C100 C101 C102 C97 1.7(4) . . . . ?
C102 C97 C98 C99 0.1(3) . . . . ?
C103 P5 C97 C98 34.8(2) . . . . ?
C103 P5 C97 C102 -143.53(18) . . . . ?
C103 P5 C109 C110 -56.9(2) . . . . ?
C103 P5 C109 C114 124.59(17) . . . . ?
C103 C104 C105 C106 -1.3(4) . . . . ?
C104 C103 C108 C107 0.0(3) . . . . ?
C104 C105 C106 C107 0.8(4) . . . . ?
C105 C106 C107 C108 0.1(4) . . . . ?
C106 C107 C108 C103 -0.5(4) . . . . ?
C108 C103 C104 C105 0.9(3) . . . . ?
C109 P5 C97 C98 -74.5(2) . . . . ?
C109 P5 C97 C102 107.18(18) . . . . ?
C109 P5 C103 C104 169.07(17) . . . . ?
C109 P5 C103 C108 -18.8(2) . . . . ?
C109 C110 C111 C112 -1.1(4) . . . . ?
C110 C109 C114 C113 -0.9(3) . . . . ?
C110 C111 C112 C113 0.4(4) . . . . ?
C111 C112 C113 C114 0.1(4) . . . . ?
C112 C113 C114 C109 0.2(3) . . . . ?
C114 C109 C110 C111 1.4(3) . . . . ?
C115 P6 C121 C122 118.17(17) . . . . ?
C115 P6 C121 C126 -64.6(2) . . . . ?
C115 P6 C127 C128 10.2(2) . . . . ?
C115 P6 C127 C132 -174.62(18) . . . . ?
C115 C116 C117 C118 -1.2(4) . . . . ?
C116 C115 C120 C119 0.6(3) . . . . ?
C116 C117 C118 C119 0.8(4) . . . . ?
C117 C118 C119 C120 0.3(4) . . . . ?
C118 C119 C120 C115 -1.0(4) . . . . ?
C120 C115 C116 C117 0.5(3) . . . . ?
C121 P6 C115 C116 -11.5(2) . . . . ?
C121 P6 C115 C120 174.08(17) . . . . ?
C121 P6 C127 C128 -97.8(2) . . . . ?
C121 P6 C127 C132 77.39(19) . . . . ?
C121 C122 C123 C124 -0.2(3) . . . . ?
C122 C121 C126 C125 0.0(4) . . . . ?
C122 C123 C124 C125 0.2(4) . . . . ?
C123 C124 C125 C126 0.0(4) . . . . ?
C124 C125 C126 C121 -0.1(4) . . . . ?
C126 C121 C122 C123 0.1(3) . . . . ?
C127 P6 C115 C116 -115.6(2) . . . . ?
C127 P6 C115 C120 69.92(19) . . . . ?
C127 P6 C121 C122 -134.96(18) . . . . ?
C127 P6 C121 C126 42.2(2) . . . . ?
C127 C128 C129 C130 -1.1(4) . . . . ?
C128 C127 C132 C131 1.2(3) . . . . ?
C128 C129 C130 C131 0.3(4) . . . . ?
C129 C130 C131 C132 1.2(3) . . . . ?
C130 C131 C132 C127 -1.9(4) . . . . ?
C132 C127 C128 C129 0.4(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.221
_oxdiff_exptl_absorpt_empirical_full_min 0.428
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dibenzylthiourea
_database_code_depnum_ccdc_archive 'CCDC 2378477'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H16 N2 S'
_chemical_formula_sum            'C15 H16 N2 S'
_chemical_formula_weight         256.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8357(10)
_cell_length_b                   9.3683(7)
_cell_length_c                   26.594(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2699.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3799
_cell_measurement_temperature    295.6(9)
_cell_measurement_theta_max      28.4750
_cell_measurement_theta_min      2.9860
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9535
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.278
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.6(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  73.00   1.00   47.93    --   15.02 178.00 -90.00   32
  2  ω     35.00  82.00   1.00   47.93    --   15.02  57.00 -90.00   47
  3  ω     52.00  81.00   1.00   47.93    --   15.02 178.00-150.00   29
  4  ω     19.00  83.00   1.00   47.93    --   15.02  37.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102515000
_diffrn_orient_matrix_UB_12      0.0407198000
_diffrn_orient_matrix_UB_13      0.0221231000
_diffrn_orient_matrix_UB_21      0.0633095000
_diffrn_orient_matrix_UB_22      0.0186159000
_diffrn_orient_matrix_UB_23      0.0006632000
_diffrn_orient_matrix_UB_31      -0.0125697000
_diffrn_orient_matrix_UB_32      0.0610807000
_diffrn_orient_matrix_UB_33      -0.0149438000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2511
_reflns_number_total             3163
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.115
_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)+(0.0544P)²+0.7201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
S1 S 0.08037(5) 0.08627(5) 0.57694(2) 0.04422(17) Uani 1 1 d . . . . .
N1 N 0.17044(15) -0.16216(17) 0.60989(5) 0.0389(4) Uani 1 1 d . . . . .
H1 H 0.190681 -0.249311 0.603944 0.047 Uiso 1 1 calc R U . . .
N2 N 0.09623(15) -0.16001(17) 0.52984(6) 0.0391(4) Uani 1 1 d . . . . .
H2 H 0.078818 -0.110259 0.503602 0.047 Uiso 1 1 calc R U . . .
C1 C 0.11822(16) -0.08917(19) 0.57240(7) 0.0342(4) Uani 1 1 d . . . . .
C2 C 0.1961(2) -0.1069(2) 0.65993(7) 0.0478(5) Uani 1 1 d . . . . .
H2A H 0.152770 -0.017154 0.664339 0.057 Uiso 1 1 calc R U . . .
H2B H 0.283778 -0.088058 0.662920 0.057 Uiso 1 1 calc R U . . .
C3 C 0.15769(18) -0.20837(19) 0.70089(7) 0.0380(4) Uani 1 1 d . . . . .
C4 C 0.2267(2) -0.2161(2) 0.74430(8) 0.0540(6) Uani 1 1 d . . . . .
H4 H 0.297696 -0.160905 0.747308 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1925(3) -0.3042(3) 0.78332(8) 0.0670(7) Uani 1 1 d . . . . .
H5 H 0.239977 -0.307130 0.812428 0.080 Uiso 1 1 calc R U . . .
C6 C 0.0898(3) -0.3871(3) 0.77966(9) 0.0656(7) Uani 1 1 d . . . . .
H6 H 0.066824 -0.446675 0.806013 0.079 Uiso 1 1 calc R U . . .
C7 C 0.0206(2) -0.3814(3) 0.73655(9) 0.0657(7) Uani 1 1 d . . . . .
H7 H -0.049502 -0.437992 0.733604 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0541(2) -0.2922(2) 0.69732(9) 0.0537(6) Uani 1 1 d . . . . .
H8 H 0.006065 -0.288988 0.668356 0.064 Uiso 1 1 calc R U . . .
C9 C 0.09923(18) -0.3148(2) 0.52406(7) 0.0393(4) Uani 1 1 d . . . . .
H9A H 0.179492 -0.349745 0.534532 0.047 Uiso 1 1 calc R U . . .
H9B H 0.088833 -0.338341 0.488792 0.047 Uiso 1 1 calc R U . . .
C10 C 0.00079(17) -0.38979(19) 0.55413(6) 0.0353(4) Uani 1 1 d . . . . .
C11 C 0.0286(2) -0.5071(2) 0.58322(7) 0.0437(5) Uani 1 1 d . . . . .
H11 H 0.109468 -0.540347 0.584180 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0609(2) -0.5765(2) 0.61103(8) 0.0529(6) Uani 1 1 d . . . . .
H12 H -0.040441 -0.654987 0.630741 0.063 Uiso 1 1 calc R U . . .
C13 C -0.1802(2) -0.5284(2) 0.60924(8) 0.0560(6) Uani 1 1 d . . . . .
H13 H -0.241115 -0.574499 0.627723 0.067 Uiso 1 1 calc R U . . .
C14 C -0.2100(2) -0.4121(3) 0.58020(9) 0.0566(6) Uani 1 1 d . . . . .
H14 H -0.291211 -0.380214 0.578877 0.068 Uiso 1 1 calc R U . . .
C15 C -0.11985(19) -0.3425(2) 0.55302(8) 0.0478(5) Uani 1 1 d . . . . .
H15 H -0.140484 -0.263119 0.533781 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.6983(19) . ?
N1 H1 0.8600 . ?
N1 C1 1.335(2) . ?
N1 C2 1.455(2) . ?
N2 H2 0.8600 . ?
N2 C1 1.334(2) . ?
N2 C9 1.459(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(3) . ?
C3 C4 1.378(3) . ?
C3 C8 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(3) . ?
C10 C11 1.377(3) . ?
C10 C15 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?

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
C1 N1 H1 117.2 . . ?
C1 N1 C2 125.58(16) . . ?
C2 N1 H1 117.2 . . ?
C1 N2 H2 117.3 . . ?
C1 N2 C9 125.46(16) . . ?
C9 N2 H2 117.3 . . ?
N1 C1 S1 123.04(14) . . ?
N2 C1 S1 119.91(14) . . ?
N2 C1 N1 117.05(16) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.63(16) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C4 C3 C2 119.33(18) . . ?
C8 C3 C2 122.49(18) . . ?
C8 C3 C4 118.16(19) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.5(2) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
N2 C9 C10 113.06(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C11 C10 C9 120.99(17) . . ?
C11 C10 C15 118.39(18) . . ?
C15 C10 C9 120.62(17) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.45(19) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.7 . . ?

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
N1 C2 C3 C4 145.49(19) . . . . ?
N1 C2 C3 C8 -36.1(3) . . . . ?
N2 C9 C10 C11 -132.93(18) . . . . ?
N2 C9 C10 C15 47.3(2) . . . . ?
C1 N1 C2 C3 134.21(19) . . . . ?
C1 N2 C9 C10 64.8(2) . . . . ?
C2 N1 C1 S1 3.6(3) . . . . ?
C2 N1 C1 N2 -176.65(17) . . . . ?
C2 C3 C4 C5 177.9(2) . . . . ?
C2 C3 C8 C7 -178.3(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C3 C8 C7 0.1(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C3 0.3(4) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C9 N2 C1 S1 -166.23(15) . . . . ?
C9 N2 C1 N1 14.0(3) . . . . ?
C9 C10 C11 C12 179.87(18) . . . . ?
C9 C10 C15 C14 179.40(19) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C10 C15 C14 -0.4(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 0.8(3) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?

_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2378476'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 Cu Fe N P2 S2'
_chemical_formula_sum            'C42 H36 Cu Fe N P2 S2'
_chemical_formula_weight         800.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu Fe P2 S2 C40 H40 N4'
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'
Fe Fe -1.1336 3.1974 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9613(4)
_cell_length_b                   16.1413(5)
_cell_length_c                   18.9872(6)
_cell_angle_alpha                95.408(3)
_cell_angle_beta                 93.201(3)
_cell_angle_gamma                92.636(3)
_cell_volume                     3639.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10048
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.1970
_cell_measurement_theta_min      3.4440
_shelx_estimated_absorpt_T_max   0.419
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    6.061
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -4 11 0.1458
8 0 0 0.1256
-8 0 0 0.1169
0 4 -12 0.1731
5 4 -9 0.1690
-6 -6 3 0.1344
-8 1 0 0.1205
1 5 -11 0.1652
0 -5 11 0.1408
2 -7 -9 0.1694
-6 -6 0 0.1193
7 0 -7 0.1622
6 6 0 0.1628
-2 6 9 0.1336
3 -10 1 0.0955
4 -9 0 0.0701
-2 10 -2 0.0780
-5 8 2 0.1135
7 -4 -1 0.1094
4 -8 5 0.1149
-7 6 -1 0.1200
-3 -8 8 0.1346
2 0 12 0.1865
0 -3 -11 0.1921

_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.174
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3893 -4.3676 11.3245 -0.2229 -0.9297 0.2931
7.7424 -0.0073 -0.0096 -0.1147 -0.4767 -0.8716
-7.7386 0.0616 -0.1313 0.1171 0.4870 0.8655
0.4786 4.4671 -11.5893 0.2000 0.8343 -0.5138
4.9216 3.5432 -9.2090 0.0915 0.3829 -0.9192
-5.9091 -6.2219 3.1926 -0.4381 0.1054 0.8927
-7.7580 0.5025 0.1974 0.1648 0.4661 0.8693
1.0886 5.2315 -11.1225 0.2712 0.7659 -0.5830
0.0257 -5.3293 11.1477 -0.2963 -0.8368 0.4604
1.7247 -6.6273 -8.5949 -0.8037 0.4924 -0.3341
-5.9204 -6.3634 0.4271 -0.5017 0.3071 0.8087
6.5477 0.3112 -7.1904 -0.1985 0.1218 -0.9725
5.9006 6.3911 -0.3767 0.5055 -0.3094 -0.8054
-2.0725 6.3735 8.7399 0.7877 -0.4826 0.3830
2.7233 -9.9699 1.0082 -0.9562 -0.2834 -0.0726
4.2703 -8.9608 -0.4282 -0.9106 -0.2698 -0.3130
-2.0536 10.2081 -1.5702 0.9585 0.2841 -0.0255
-5.4074 7.6471 1.6562 0.8266 0.2449 0.5067
7.4099 -3.5111 -1.1039 -0.4582 -0.3912 -0.7981
4.2949 -8.2334 4.6749 -0.7496 -0.6403 -0.1677
-6.6749 5.6700 -1.1554 0.6085 0.5197 0.5997
-2.5694 -7.7415 8.0646 -0.5406 -0.4622 0.7030
1.5252 -0.1742 11.8824 0.1784 -0.9611 0.2108
0.4575 -3.4275 -11.2138 -0.5329 0.7750 -0.3397

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26444
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.258
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  36.00   1.00    7.50    --  -33.50  37.00  60.00   54
  2  ω    -42.00 -14.00   1.00    7.50    --  -33.50 -37.00-120.00   28
  3  ω    -97.00 -59.00   1.00    7.50    --  -33.50 -37.00-120.00   38
  4  ω    -53.00 -23.00   1.00    7.50    --  -33.50  37.00  60.00   30
  5  ω     20.00  74.00   1.00    7.50    --   36.21 -99.00  30.00   54
  6  ω    -35.00  62.00   1.00    7.50    --   36.21 -19.00 -30.00   97
  7  ω    -30.00  10.00   1.00    7.50    --   36.21 -57.00-120.00   40
  8  ω     22.00  63.00   1.00    7.50    --   36.21 -77.00 -90.00   41
  9  ω      1.00  74.00   1.00    7.50    --   36.21 -99.00-150.00   73
 10  ω      8.00  97.00   1.00    7.50    --   36.21  19.00-180.00   89
 11  ω     61.00  88.00   1.00    7.50    --   36.21 178.00  30.00   27
 12  ω     71.00 108.00   1.00    7.50    --   36.21-178.00-150.00   37
 13  ω     16.00  53.00   1.00    7.50    --   36.21 -57.00-120.00   37
 14  ω     93.00 129.00   1.00   30.00    --  108.00 -30.00 -90.00   36
 15  ω     39.00  66.00   1.00   30.00    --  108.00-111.00-120.00   27
 16  ω     39.00  91.00   1.00   30.00    --  108.00 -30.00 -90.00   52
 17  ω     42.00 125.00   1.00   30.00    --  108.00 -61.00-180.00   83
 18  ω     87.00 159.00   1.00   30.00    --  108.00  30.00-180.00   72
 19  ω     37.00 137.00   1.00   30.00    --  108.00 -15.00 150.00  100
 20  ω     83.00 109.00   1.00   30.00    --  108.00-111.00 120.00   26
 21  ω     47.00  95.00   1.00   30.00    --  108.00 -94.00  30.00   48
 22  ω     77.00 109.00   1.00   30.00    --  108.00-111.00   0.00   32
 23  ω     59.00 108.00   1.00   30.00    --  108.00 -30.00  90.00   49
 24  ω     64.00 106.00   1.00   30.00    --  108.00 -94.00-120.00   42
 25  ω     38.00 129.00   1.00   30.00    --  108.00 -30.00   0.00   91
 26  ω     79.00 106.00   1.00   30.00    --  108.00 -94.00 150.00   27
 27  ω     42.00  69.00   1.00   30.00    --  108.00 -94.00 150.00   27
 28  ω     42.00 126.00   1.00   30.00    --  108.00 -61.00 -90.00   84
 29  ω    104.00 139.00   1.00   30.00    --  108.00 111.00  90.00   35
 30  ω     84.00 109.00   1.00   30.00    --  108.00-111.00 -90.00   25
 31  ω     46.00 133.00   1.00   30.00    --  108.00 -77.00  60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146994000
_diffrn_orient_matrix_UB_12      0.0937460000
_diffrn_orient_matrix_UB_13      0.0182729000
_diffrn_orient_matrix_UB_21      -0.0616574000
_diffrn_orient_matrix_UB_22      0.0042111000
_diffrn_orient_matrix_UB_23      -0.0729105000
_diffrn_orient_matrix_UB_31      -0.1125475000
_diffrn_orient_matrix_UB_32      -0.0202325000
_diffrn_orient_matrix_UB_33      0.0318866000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11014
_reflns_number_total             14004
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14004
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.047
_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)+(0.0652P)²+0.7254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
3. Others
 Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=
 Sof(C89)=Sof(H89)=1-FVAR(1)
 Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=
 Sof(C84)=Sof(H84)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C78(H78A,H78B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), 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), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), N2(H2), C44(H44), C45(H45), C46(H46), C47(H47), 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), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
  C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C89(H89)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.09610(3) 0.25009(3) 0.62524(2) 0.01990(11) Uani 1 1 d . . . . .
Fe1 Fe 0.24636(4) 0.39359(3) 0.79134(3) 0.01986(11) Uani 1 1 d . . . . .
S1 S -0.04768(7) 0.25544(5) 0.53257(4) 0.02653(17) Uani 1 1 d . . . . .
S2 S 0.06955(6) 0.10841(5) 0.57200(4) 0.02390(16) Uani 1 1 d . . . . .
P1 P 0.03591(6) 0.25595(5) 0.73686(4) 0.01921(16) Uani 1 1 d . . . . .
P2 P 0.25382(6) 0.32781(5) 0.61769(4) 0.01864(15) Uani 1 1 d . . . . .
N1 N -0.1091(2) 0.09959(17) 0.48220(15) 0.0262(6) Uani 1 1 d . . . . .
H1 H -0.098365 0.045829 0.478356 0.031 Uiso 1 1 calc R U . . .
C1 C 0.0835(2) 0.3508(2) 0.79011(17) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.1262(3) 0.3704(2) 0.86201(17) 0.0284(7) Uani 1 1 d . . . . .
H2A H 0.129041 0.332727 0.897559 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1635(3) 0.4556(2) 0.87102(19) 0.0348(8) Uani 1 1 d . . . . .
H3 H 0.197101 0.484295 0.913490 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1426(3) 0.4907(2) 0.8068(2) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.158792 0.547089 0.798717 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0930(3) 0.4270(2) 0.75618(18) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.070223 0.433534 0.708370 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3286(2) 0.3556(2) 0.70304(16) 0.0215(6) Uani 1 1 d . . . . .
C7 C 0.3740(3) 0.4351(2) 0.73519(18) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.376157 0.485525 0.713141 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4151(3) 0.4256(3) 0.80551(19) 0.0364(9) Uani 1 1 d . . . . .
H8 H 0.450073 0.468247 0.838364 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3945(3) 0.3411(3) 0.81798(19) 0.0342(8) Uani 1 1 d . . . . .
H9 H 0.413417 0.317594 0.860813 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3407(3) 0.2974(2) 0.75537(18) 0.0279(7) Uani 1 1 d . . . . .
H10 H 0.317033 0.239992 0.749419 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3585(3) 0.2820(2) 0.56105(17) 0.0232(6) Uani 1 1 d . . . . .
C12 C 0.3178(3) 0.2351(2) 0.49823(18) 0.0284(7) Uani 1 1 d . . . . .
H12 H 0.239376 0.224512 0.488813 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3916(3) 0.2040(2) 0.44983(19) 0.0340(8) Uani 1 1 d . . . . .
H13 H 0.363429 0.173646 0.406683 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5060(3) 0.2168(2) 0.4641(2) 0.0345(8) Uani 1 1 d . . . . .
H14 H 0.556186 0.195581 0.430608 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5476(3) 0.2607(2) 0.5272(2) 0.0336(8) Uani 1 1 d . . . . .
H15 H 0.626305 0.268301 0.537331 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4740(3) 0.2939(2) 0.57581(19) 0.0274(7) Uani 1 1 d . . . . .
H16 H 0.502548 0.324321 0.618804 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2419(2) 0.42967(19) 0.58362(16) 0.0195(6) Uani 1 1 d . . . . .
C18 C 0.1371(3) 0.4639(2) 0.57703(16) 0.0230(6) Uani 1 1 d . . . . .
H18 H 0.071844 0.432607 0.587336 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1274(3) 0.5433(2) 0.55560(17) 0.0272(7) Uani 1 1 d . . . . .
H19 H 0.055849 0.566296 0.551800 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2231(3) 0.5892(2) 0.53958(18) 0.0287(7) Uani 1 1 d . . . . .
H20 H 0.217097 0.643977 0.525771 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3264(3) 0.5545(2) 0.54396(18) 0.0285(7) Uani 1 1 d . . . . .
H21 H 0.391185 0.585243 0.532068 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3366(3) 0.4752(2) 0.56558(17) 0.0235(6) Uani 1 1 d . . . . .
H22 H 0.407981 0.451867 0.568103 0.028 Uiso 1 1 calc R U . . .
C23 C 0.0737(3) 0.1697(2) 0.78822(17) 0.0244(6) Uani 1 1 d . . . . .
C24 C 0.0158(3) 0.0934(2) 0.7694(2) 0.0348(8) Uani 1 1 d . . . . .
H24 H -0.040772 0.088394 0.731898 0.042 Uiso 1 1 calc R U . . .
C25 C 0.0404(4) 0.0240(2) 0.8052(2) 0.0421(9) Uani 1 1 d . . . . .
H25 H 0.000034 -0.027830 0.792617 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1240(4) 0.0315(2) 0.8592(2) 0.0397(9) Uani 1 1 d . . . . .
H26 H 0.139935 -0.015141 0.884307 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1837(3) 0.1054(2) 0.87660(19) 0.0346(8) Uani 1 1 d . . . . .
H27 H 0.242144 0.109467 0.912973 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1594(3) 0.1748(2) 0.84127(18) 0.0302(7) Uani 1 1 d . . . . .
H28 H 0.201693 0.225883 0.853467 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1174(3) 0.2573(2) 0.74052(18) 0.0260(7) Uani 1 1 d . . . . .
C30 C -0.1683(3) 0.3089(2) 0.79005(19) 0.0316(8) Uani 1 1 d . . . . .
H30 H -0.123720 0.342047 0.826064 0.038 Uiso 1 1 calc R U . . .
C31 C -0.2849(3) 0.3128(3) 0.7875(2) 0.0415(9) Uani 1 1 d . . . . .
H31 H -0.319074 0.348897 0.821433 0.050 Uiso 1 1 calc R U . . .
C32 C -0.3508(3) 0.2640(3) 0.7357(2) 0.0427(10) Uani 1 1 d . . . . .
H32 H -0.430022 0.267328 0.733451 0.051 Uiso 1 1 calc R U . . .
C33 C -0.3007(3) 0.2102(3) 0.6871(2) 0.0403(9) Uani 1 1 d . . . . .
H33 H -0.345769 0.175194 0.652523 0.048 Uiso 1 1 calc R U . . .
C34 C -0.1837(3) 0.2073(2) 0.68879(18) 0.0305(7) Uani 1 1 d . . . . .
H34 H -0.149531 0.171264 0.654779 0.037 Uiso 1 1 calc R U . . .
C35 C -0.0366(3) 0.1501(2) 0.52424(17) 0.0234(6) Uani 1 1 d . . . . .
C36 C -0.2052(3) 0.1287(2) 0.4423(2) 0.0338(8) Uani 1 1 d . . . . .
H36A H -0.178881 0.164829 0.406595 0.041 Uiso 1 1 calc R U . . .
H36B H -0.251845 0.161735 0.474774 0.041 Uiso 1 1 calc R U . . .
C37 C -0.2740(3) 0.0545(2) 0.40580(19) 0.0270(7) Uani 1 1 d . . . . .
C38 C -0.2543(3) 0.0248(3) 0.3369(2) 0.0360(8) Uani 1 1 d . . . . .
H38 H -0.200506 0.053353 0.311831 0.043 Uiso 1 1 calc R U . . .
C39 C -0.3122(3) -0.0461(3) 0.3044(2) 0.0427(9) Uani 1 1 d . . . . .
H39 H -0.297193 -0.066415 0.257429 0.051 Uiso 1 1 calc R U . . .
C40 C -0.3922(3) -0.0874(3) 0.3404(2) 0.0420(9) Uani 1 1 d . . . . .
H40 H -0.433238 -0.135545 0.318150 0.050 Uiso 1 1 calc R U . . .
C41 C -0.4115(3) -0.0574(3) 0.4096(2) 0.0437(10) Uani 1 1 d . . . . .
H41 H -0.465876 -0.085341 0.434697 0.052 Uiso 1 1 calc R U . . .
C42 C -0.3531(3) 0.0118(2) 0.4417(2) 0.0361(8) Uani 1 1 d . . . . .
H42 H -0.366550 0.031050 0.489126 0.043 Uiso 1 1 calc R U . . .
Cu02 Cu 0.88707(4) 0.74410(3) 0.87742(2) 0.02264(11) Uani 1 1 d . . . . .
Fe2 Fe 0.74888(4) 0.60064(3) 0.70072(3) 0.02010(12) Uani 1 1 d . . . . .
S3 S 0.91054(7) 0.88487(5) 0.93672(4) 0.02633(17) Uani 1 1 d . . . . .
S4 S 1.02322(7) 0.73516(5) 0.97239(5) 0.03102(18) Uani 1 1 d . . . . .
P3 P 0.94679(6) 0.74583(5) 0.76665(4) 0.02011(16) Uani 1 1 d . . . . .
P4 P 0.72814(6) 0.66435(5) 0.87602(4) 0.02079(16) Uani 1 1 d . . . . .
N2 N 1.0776(2) 0.88853(19) 1.03423(16) 0.0311(6) Uani 1 1 d . . . . .
H2 H 1.070037 0.942681 1.036713 0.037 Uiso 1 1 calc R U . . .
C43 C 0.9066(2) 0.6543(2) 0.70678(16) 0.0214(6) Uani 1 1 d . . . . .
C44 C 0.8601(3) 0.6476(2) 0.63530(17) 0.0263(7) Uani 1 1 d . . . . .
H44 H 0.848750 0.692768 0.607442 0.032 Uiso 1 1 calc R U . . .
C45 C 0.8337(3) 0.5627(2) 0.61311(18) 0.0327(8) Uani 1 1 d . . . . .
H45 H 0.801522 0.540944 0.567882 0.039 Uiso 1 1 calc R U . . .
C46 C 0.8634(3) 0.5154(2) 0.66971(19) 0.0306(7) Uani 1 1 d . . . . .
H46 H 0.855373 0.456530 0.668943 0.037 Uiso 1 1 calc R U . . .
C47 C 0.9078(3) 0.5720(2) 0.72852(18) 0.0259(7) Uani 1 1 d . . . . .
H47 H 0.933319 0.557319 0.773749 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6631(2) 0.6289(2) 0.78933(17) 0.0229(6) Uani 1 1 d . . . . .
C49 C 0.6347(3) 0.5453(2) 0.75916(18) 0.0296(7) Uani 1 1 d . . . . .
H49 H 0.644385 0.496385 0.782472 0.036 Uiso 1 1 calc R U . . .
C50 C 0.5894(3) 0.5478(3) 0.68857(19) 0.0352(8) Uani 1 1 d . . . . .
H50 H 0.564304 0.500920 0.656610 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5884(3) 0.6327(3) 0.67417(19) 0.0346(8) Uani 1 1 d . . . . .
H51 H 0.561559 0.652502 0.631137 0.041 Uiso 1 1 calc R U . . .
C52 C 0.6344(3) 0.6826(2) 0.73539(18) 0.0285(7) Uani 1 1 d . . . . .
H52 H 0.644659 0.741580 0.740016 0.034 Uiso 1 1 calc R U . . .
C53 C 0.8885(3) 0.8307(2) 0.72073(17) 0.0244(6) Uani 1 1 d . . . . .
C54 C 0.8019(3) 0.8733(2) 0.75109(19) 0.0310(7) Uani 1 1 d . . . . .
H54 H 0.775185 0.858208 0.794557 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7540(3) 0.9379(2) 0.7182(2) 0.0373(8) Uani 1 1 d . . . . .
H55 H 0.694672 0.966716 0.738990 0.045 Uiso 1 1 calc R U . . .
C56 C 0.7939(3) 0.9598(2) 0.6547(2) 0.0392(9) Uani 1 1 d . . . . .
H56 H 0.761349 1.003628 0.631960 0.047 Uiso 1 1 calc R U . . .
C57 C 0.8796(3) 0.9187(3) 0.6248(2) 0.0377(8) Uani 1 1 d . . . . .
H57 H 0.906816 0.934609 0.581765 0.045 Uiso 1 1 calc R U . . .
C58 C 0.9272(3) 0.8538(2) 0.65691(19) 0.0307(7) Uani 1 1 d . . . . .
H58 H 0.985997 0.825074 0.635461 0.037 Uiso 1 1 calc R U . . .
C59 C 1.0983(3) 0.7581(2) 0.75747(17) 0.0242(6) Uani 1 1 d . . . . .
C60 C 1.1582(3) 0.8144(2) 0.8076(2) 0.0342(8) Uani 1 1 d . . . . .
H60 H 1.120250 0.844468 0.843615 0.041 Uiso 1 1 calc R U . . .
C61 C 1.2727(3) 0.8263(3) 0.8047(2) 0.0435(10) Uani 1 1 d . . . . .
H61 H 1.313159 0.865035 0.838679 0.052 Uiso 1 1 calc R U . . .
C62 C 1.3293(3) 0.7825(3) 0.7532(2) 0.0460(10) Uani 1 1 d . . . . .
H62 H 1.407958 0.791948 0.751035 0.055 Uiso 1 1 calc R U . . .
C63 C 1.2712(3) 0.7253(3) 0.7050(2) 0.0433(10) Uani 1 1 d . . . . .
H63 H 1.310174 0.693714 0.670310 0.052 Uiso 1 1 calc R U . . .
C64 C 1.1546(3) 0.7132(3) 0.7067(2) 0.0349(8) Uani 1 1 d . . . . .
H64 H 1.114555 0.674030 0.672855 0.042 Uiso 1 1 calc R U . . .
C65 C 0.6104(3) 0.7074(2) 0.92234(19) 0.0281(7) Uani 1 1 d . . . . .
C66 C 0.6354(4) 0.7523(2) 0.9877(2) 0.0386(9) Uani 1 1 d . . . . .
H66 H 0.711152 0.761417 1.005655 0.046 Uiso 1 1 calc R U . . .
C67 C 0.5489(4) 0.7843(3) 1.0272(2) 0.0513(12) Uani 1 1 d . . . . .
H67 H 0.565799 0.814588 1.072132 0.062 Uiso 1 1 calc R U . . .
C68 C 0.4401(4) 0.7716(3) 1.0008(3) 0.0538(13) Uani 1 1 d . . . . .
H68 H 0.381797 0.793569 1.027723 0.065 Uiso 1 1 calc R U . . .
C69 C 0.4137(4) 0.7278(3) 0.9359(3) 0.0488(11) Uani 1 1 d . . . . .
H69 H 0.337781 0.719462 0.918169 0.059 Uiso 1 1 calc R U . . .
C70 C 0.4992(3) 0.6955(3) 0.8962(2) 0.0363(8) Uani 1 1 d . . . . .
H70 H 0.481541 0.665452 0.851179 0.044 Uiso 1 1 calc R U . . .
C71 C 0.7435(3) 0.56538(19) 0.91495(16) 0.0213(6) Uani 1 1 d . . . . .
C72 C 0.8495(3) 0.5324(2) 0.92044(16) 0.0247(6) Uani 1 1 d . . . . .
H72 H 0.913110 0.562878 0.906527 0.030 Uiso 1 1 calc R U . . .
C73 C 0.8621(3) 0.4554(2) 0.94618(18) 0.0281(7) Uani 1 1 d . . . . .
H73 H 0.934130 0.433069 0.949453 0.034 Uiso 1 1 calc R U . . .
C74 C 0.7698(3) 0.4111(2) 0.96706(17) 0.0282(7) Uani 1 1 d . . . . .
H74 H 0.778509 0.358238 0.984257 0.034 Uiso 1 1 calc R U . . .
C75 C 0.6641(3) 0.4438(2) 0.96293(18) 0.0286(7) Uani 1 1 d . . . . .
H75 H 0.600958 0.413542 0.977739 0.034 Uiso 1 1 calc R U . . .
C76 C 0.6512(3) 0.5209(2) 0.93704(17) 0.0244(6) Uani 1 1 d . . . . .
H76 H 0.579159 0.543262 0.934397 0.029 Uiso 1 1 calc R U . . .
C77 C 1.0106(3) 0.8406(2) 0.98654(17) 0.0251(6) Uani 1 1 d . . . . .
C78 C 1.1614(3) 0.8584(2) 1.08206(19) 0.0329(8) Uani 1 1 d . . . . .
H78A H 1.181351 0.802197 1.062841 0.040 Uiso 1 1 calc R U . . .
H78B H 1.129085 0.853159 1.128396 0.040 Uiso 1 1 calc R U . . .
C79 C 1.2665(3) 0.9144(2) 1.0933(2) 0.0324(8) Uani 1 1 d . . . . .
C80 C 1.3313(14) 0.8946(11) 1.1557(7) 0.034(3) Uani 0.59(3) 1 d . . P A 1
H80 H 1.305287 0.853421 1.184355 0.041 Uiso 0.59(3) 1 calc R U P A 1
C81 C 1.4360(9) 0.9398(10) 1.1720(8) 0.048(3) Uani 0.59(3) 1 d . . P A 1
H81 H 1.486331 0.926739 1.209325 0.058 Uiso 0.59(3) 1 calc R U P A 1
C82 C 1.4609(10) 1.0035(9) 1.1309(13) 0.066(5) Uani 0.59(3) 1 d . . P A 1
H82 H 1.529593 1.035305 1.141408 0.079 Uiso 0.59(3) 1 calc R U P A 1
C83 C 1.3942(11) 1.0226(9) 1.0780(14) 0.070(6) Uani 0.59(3) 1 d . . P A 1
H83 H 1.414267 1.068674 1.052831 0.084 Uiso 0.59(3) 1 calc R U P A 1
C84 C 1.2960(17) 0.9765(13) 1.0586(11) 0.049(4) Uani 0.59(3) 1 d . . P A 1
H84 H 1.249529 0.990142 1.019573 0.059 Uiso 0.59(3) 1 calc R U P A 1
C85 C 1.3464(17) 0.9184(13) 1.1447(11) 0.032(4) Uani 0.41(3) 1 d . U P A 2
H85 H 1.335168 0.883918 1.181823 0.038 Uiso 0.41(3) 1 calc R U P A 2
C86 C 1.4438(18) 0.9672(15) 1.1496(12) 0.053(6) Uani 0.41(3) 1 d . U P A 2
H86 H 1.494775 0.969395 1.190016 0.064 Uiso 0.41(3) 1 calc R U P A 2
C87 C 1.4659(18) 1.0149(12) 1.0914(16) 0.066(5) Uani 0.41(3) 1 d . U P A 2
H87 H 1.532627 1.049414 1.092507 0.079 Uiso 0.41(3) 1 calc R U P A 2
C88 C 1.3943(14) 1.0106(11) 1.0372(13) 0.050(4) Uani 0.41(3) 1 d . . P A 2
H88 H 1.410324 1.041856 0.998704 0.061 Uiso 0.41(3) 1 calc R U P A 2
C89 C 1.296(2) 0.9625(15) 1.0334(12) 0.032(4) Uani 0.41(3) 1 d . . P A 2
H89 H 1.246998 0.959856 0.992126 0.039 Uiso 0.41(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.4011(9) . ?
Cu1 S2 2.4113(9) . ?
Cu1 P1 2.2712(8) . ?
Cu1 P2 2.2360(8) . ?
Fe1 C1 2.035(3) . ?
Fe1 C2 2.066(3) . ?
Fe1 C3 2.061(3) . ?
Fe1 C4 2.054(4) . ?
Fe1 C5 2.030(3) . ?
Fe1 C6 2.050(3) . ?
Fe1 C7 2.034(3) . ?
Fe1 C8 2.056(3) . ?
Fe1 C9 2.057(3) . ?
Fe1 C10 2.049(3) . ?
S1 C35 1.705(3) . ?
S2 C35 1.718(3) . ?
P1 C1 1.804(3) . ?
P1 C23 1.832(3) . ?
P1 C29 1.840(3) . ?
P2 C6 1.814(3) . ?
P2 C11 1.832(3) . ?
P2 C17 1.831(3) . ?
N1 H1 0.8800 . ?
N1 C35 1.337(4) . ?
N1 C36 1.462(4) . ?
C1 C2 1.432(4) . ?
C1 C5 1.444(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.418(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(5) . ?
C6 C10 1.437(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(5) . ?
C11 C16 1.394(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C17 C22 1.397(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 C28 1.391(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 C34 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(5) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.509(5) . ?
C37 C38 1.386(5) . ?
C37 C42 1.391(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.363(6) . ?
C42 H42 0.9500 . ?
Cu02 S3 2.4358(9) . ?
Cu02 S4 2.3805(9) . ?
Cu02 P3 2.2609(9) . ?
Cu02 P4 2.2438(9) . ?
Fe2 C43 2.033(3) . ?
Fe2 C44 2.039(3) . ?
Fe2 C45 2.056(3) . ?
Fe2 C46 2.056(3) . ?
Fe2 C47 2.030(3) . ?
Fe2 C48 2.045(3) . ?
Fe2 C49 2.034(3) . ?
Fe2 C50 2.045(3) . ?
Fe2 C51 2.059(3) . ?
Fe2 C52 2.039(3) . ?
S3 C77 1.708(3) . ?
S4 C77 1.713(3) . ?
P3 C43 1.806(3) . ?
P3 C53 1.836(3) . ?
P3 C59 1.834(3) . ?
P4 C48 1.811(3) . ?
P4 C65 1.831(3) . ?
P4 C71 1.835(3) . ?
N2 H2 0.8800 . ?
N2 C77 1.338(4) . ?
N2 C78 1.447(4) . ?
C43 C44 1.430(4) . ?
C43 C47 1.429(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.414(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.435(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.433(5) . ?
C48 C52 1.440(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.422(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.423(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.419(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(5) . ?
C53 C58 1.397(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.368(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(5) . ?
C59 C64 1.377(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(5) . ?
C65 C70 1.392(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.400(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.367(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.376(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(4) . ?
C71 C76 1.395(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(5) . ?
C76 H76 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.507(5) . ?
C79 C80 1.449(15) . ?
C79 C84 1.30(2) . ?
C79 C85 1.32(2) . ?
C79 C89 1.49(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.423(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.379(16) . ?
C82 H82 0.9500 . ?
C82 C83 1.32(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.37(2) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.37(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.44(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.30(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.37(3) . ?
C89 H89 0.9500 . ?

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
S1 Cu1 S2 75.51(3) . . ?
P1 Cu1 S1 115.42(3) . . ?
P1 Cu1 S2 108.54(3) . . ?
P2 Cu1 S1 116.69(3) . . ?
P2 Cu1 S2 122.72(3) . . ?
P2 Cu1 P1 113.05(3) . . ?
C1 Fe1 C2 40.87(12) . . ?
C1 Fe1 C3 68.65(13) . . ?
C1 Fe1 C4 69.22(13) . . ?
C1 Fe1 C6 115.11(12) . . ?
C1 Fe1 C8 171.04(15) . . ?
C1 Fe1 C9 132.19(15) . . ?
C1 Fe1 C10 108.65(14) . . ?
C3 Fe1 C2 40.21(15) . . ?
C4 Fe1 C2 67.82(15) . . ?
C4 Fe1 C3 39.97(16) . . ?
C4 Fe1 C8 115.23(16) . . ?
C4 Fe1 C9 148.42(16) . . ?
C5 Fe1 C1 41.62(13) . . ?
C5 Fe1 C2 68.55(14) . . ?
C5 Fe1 C3 68.10(14) . . ?
C5 Fe1 C4 40.81(13) . . ?
C5 Fe1 C6 106.49(13) . . ?
C5 Fe1 C7 113.75(14) . . ?
C5 Fe1 C8 146.63(16) . . ?
C5 Fe1 C9 170.64(15) . . ?
C5 Fe1 C10 130.48(13) . . ?
C6 Fe1 C2 149.48(14) . . ?
C6 Fe1 C3 167.86(15) . . ?
C6 Fe1 C4 129.02(14) . . ?
C6 Fe1 C8 68.82(13) . . ?
C6 Fe1 C9 68.61(13) . . ?
C7 Fe1 C1 147.34(13) . . ?
C7 Fe1 C2 169.18(14) . . ?
C7 Fe1 C3 129.71(15) . . ?
C7 Fe1 C4 106.55(15) . . ?
C7 Fe1 C6 41.20(13) . . ?
C7 Fe1 C8 40.66(13) . . ?
C7 Fe1 C9 68.27(15) . . ?
C7 Fe1 C10 68.96(15) . . ?
C8 Fe1 C2 132.13(14) . . ?
C8 Fe1 C3 109.30(15) . . ?
C8 Fe1 C9 40.33(16) . . ?
C9 Fe1 C2 111.30(14) . . ?
C9 Fe1 C3 118.27(15) . . ?
C10 Fe1 C2 118.28(15) . . ?
C10 Fe1 C3 150.53(15) . . ?
C10 Fe1 C4 168.80(15) . . ?
C10 Fe1 C6 41.03(13) . . ?
C10 Fe1 C8 68.55(16) . . ?
C10 Fe1 C9 40.73(15) . . ?
C35 S1 Cu1 82.78(11) . . ?
C35 S2 Cu1 82.23(11) . . ?
C1 P1 Cu1 112.74(10) . . ?
C1 P1 C23 106.68(15) . . ?
C1 P1 C29 102.56(15) . . ?
C23 P1 Cu1 115.90(11) . . ?
C23 P1 C29 103.78(15) . . ?
C29 P1 Cu1 113.90(11) . . ?
C6 P2 Cu1 112.90(10) . . ?
C6 P2 C11 104.81(14) . . ?
C6 P2 C17 101.85(15) . . ?
C11 P2 Cu1 116.41(11) . . ?
C17 P2 Cu1 117.93(10) . . ?
C17 P2 C11 100.96(14) . . ?
C35 N1 H1 118.1 . . ?
C35 N1 C36 123.7(3) . . ?
C36 N1 H1 118.1 . . ?
P1 C1 Fe1 120.34(16) . . ?
C2 C1 Fe1 70.73(17) . . ?
C2 C1 P1 134.5(3) . . ?
C2 C1 C5 106.7(3) . . ?
C5 C1 Fe1 69.03(17) . . ?
C5 C1 P1 118.6(2) . . ?
Fe1 C2 H2A 127.6 . . ?
C1 C2 Fe1 68.40(17) . . ?
C1 C2 H2A 125.9 . . ?
C3 C2 Fe1 69.70(19) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 H2A 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C2 C3 Fe1 70.09(19) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Fe1 69.7(2) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 H3 125.6 . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 70.3(2) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.1(3) . . ?
C5 C4 Fe1 68.72(19) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 125.8 . . ?
C1 C5 Fe1 69.35(18) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.47(19) . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 H5 125.9 . . ?
P2 C6 Fe1 121.57(15) . . ?
C7 C6 Fe1 68.82(18) . . ?
C7 C6 P2 130.2(3) . . ?
C10 C6 Fe1 69.46(18) . . ?
C10 C6 P2 122.3(3) . . ?
C10 C6 C7 107.1(3) . . ?
Fe1 C7 H7 125.4 . . ?
C6 C7 Fe1 69.98(17) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 Fe1 70.50(19) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 H7 125.7 . . ?
Fe1 C8 H8 126.8 . . ?
C7 C8 Fe1 68.84(18) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.88(19) . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.8 . . ?
C8 C9 Fe1 69.8(2) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.6(3) . . ?
C10 C9 Fe1 69.34(19) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.0 . . ?
C6 C10 Fe1 69.51(18) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Fe1 69.9(2) . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 H10 126.1 . . ?
C12 C11 P2 116.7(2) . . ?
C16 C11 P2 123.9(3) . . ?
C16 C11 C12 119.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 P2 119.9(2) . . ?
C22 C17 P2 121.2(2) . . ?
C22 C17 C18 119.0(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C24 C23 P1 116.8(3) . . ?
C24 C23 C28 118.7(3) . . ?
C28 C23 P1 124.4(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P1 122.4(3) . . ?
C30 C29 C34 119.4(3) . . ?
C34 C29 P1 118.1(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.0(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
S1 C35 S2 118.81(19) . . ?
N1 C35 S1 121.5(2) . . ?
N1 C35 S2 119.7(3) . . ?
N1 C36 H36A 109.8 . . ?
N1 C36 H36B 109.8 . . ?
N1 C36 C37 109.3(3) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 C42 118.8(3) . . ?
C42 C37 C36 121.0(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.1(4) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
S4 Cu02 S3 75.11(3) . . ?
P3 Cu02 S3 108.46(3) . . ?
P3 Cu02 S4 118.22(4) . . ?
P4 Cu02 S3 123.43(3) . . ?
P4 Cu02 S4 117.45(4) . . ?
P4 Cu02 P3 110.42(3) . . ?
C43 Fe2 C44 41.14(12) . . ?
C43 Fe2 C45 68.73(13) . . ?
C43 Fe2 C46 68.87(13) . . ?
C43 Fe2 C48 113.52(12) . . ?
C43 Fe2 C49 142.52(13) . . ?
C43 Fe2 C50 176.69(14) . . ?
C43 Fe2 C51 137.78(15) . . ?
C43 Fe2 C52 111.96(14) . . ?
C44 Fe2 C45 40.36(14) . . ?
C44 Fe2 C46 68.06(15) . . ?
C44 Fe2 C48 143.78(14) . . ?
C44 Fe2 C50 135.56(14) . . ?
C44 Fe2 C51 110.92(14) . . ?
C44 Fe2 C52 114.20(14) . . ?
C45 Fe2 C51 112.25(15) . . ?
C46 Fe2 C45 40.23(15) . . ?
C46 Fe2 C51 140.37(15) . . ?
C47 Fe2 C43 41.19(13) . . ?
C47 Fe2 C44 68.98(14) . . ?
C47 Fe2 C45 68.73(14) . . ?
C47 Fe2 C46 41.12(13) . . ?
C47 Fe2 C48 110.17(13) . . ?
C47 Fe2 C49 111.81(14) . . ?
C47 Fe2 C50 140.53(16) . . ?
C47 Fe2 C51 178.47(15) . . ?
C47 Fe2 C52 138.02(14) . . ?
C48 Fe2 C45 175.52(15) . . ?
C48 Fe2 C46 136.21(14) . . ?
C48 Fe2 C50 69.13(14) . . ?
C48 Fe2 C51 68.95(13) . . ?
C49 Fe2 C44 174.93(14) . . ?
C49 Fe2 C45 134.81(15) . . ?
C49 Fe2 C46 109.02(15) . . ?
C49 Fe2 C48 41.12(14) . . ?
C49 Fe2 C50 40.79(14) . . ?
C49 Fe2 C51 68.43(15) . . ?
C49 Fe2 C52 68.82(15) . . ?
C50 Fe2 C45 108.78(14) . . ?
C50 Fe2 C46 110.79(16) . . ?
C50 Fe2 C51 40.58(17) . . ?
C52 Fe2 C45 142.24(15) . . ?
C52 Fe2 C46 177.48(14) . . ?
C52 Fe2 C48 41.29(13) . . ?
C52 Fe2 C50 68.53(16) . . ?
C52 Fe2 C51 40.52(15) . . ?
C77 S3 Cu02 82.34(12) . . ?
C77 S4 Cu02 83.95(12) . . ?
C43 P3 Cu02 115.46(10) . . ?
C43 P3 C53 103.20(15) . . ?
C43 P3 C59 102.72(15) . . ?
C53 P3 Cu02 112.03(11) . . ?
C59 P3 Cu02 117.54(11) . . ?
C59 P3 C53 104.25(15) . . ?
C48 P4 Cu02 116.08(10) . . ?
C48 P4 C65 102.17(16) . . ?
C48 P4 C71 101.37(15) . . ?
C65 P4 Cu02 118.13(12) . . ?
C65 P4 C71 101.91(14) . . ?
C71 P4 Cu02 114.75(11) . . ?
C77 N2 H2 117.4 . . ?
C77 N2 C78 125.2(3) . . ?
C78 N2 H2 117.4 . . ?
P3 C43 Fe2 121.87(15) . . ?
C44 C43 Fe2 69.65(17) . . ?
C44 C43 P3 129.9(3) . . ?
C47 C43 Fe2 69.29(17) . . ?
C47 C43 P3 122.5(2) . . ?
C47 C43 C44 107.4(3) . . ?
Fe2 C44 H44 126.2 . . ?
C43 C44 Fe2 69.21(17) . . ?
C43 C44 H44 125.7 . . ?
C45 C44 Fe2 70.47(19) . . ?
C45 C44 C43 108.5(3) . . ?
C45 C44 H44 125.7 . . ?
Fe2 C45 H45 126.7 . . ?
C44 C45 Fe2 69.17(18) . . ?
C44 C45 H45 125.8 . . ?
C44 C45 C46 108.3(3) . . ?
C46 C45 Fe2 69.88(19) . . ?
C46 C45 H45 125.8 . . ?
Fe2 C46 H46 127.2 . . ?
C45 C46 Fe2 69.9(2) . . ?
C45 C46 H46 125.9 . . ?
C45 C46 C47 108.1(3) . . ?
C47 C46 Fe2 68.48(19) . . ?
C47 C46 H46 125.9 . . ?
Fe2 C47 H47 125.5 . . ?
C43 C47 Fe2 69.52(18) . . ?
C43 C47 C46 107.7(3) . . ?
C43 C47 H47 126.2 . . ?
C46 C47 Fe2 70.40(19) . . ?
C46 C47 H47 126.2 . . ?
P4 C48 Fe2 124.61(15) . . ?
C49 C48 Fe2 69.05(18) . . ?
C49 C48 P4 128.8(3) . . ?
C49 C48 C52 106.5(3) . . ?
C52 C48 Fe2 69.14(18) . . ?
C52 C48 P4 124.6(3) . . ?
Fe2 C49 H49 126.1 . . ?
C48 C49 Fe2 69.84(18) . . ?
C48 C49 H49 125.6 . . ?
C50 C49 Fe2 70.02(19) . . ?
C50 C49 C48 108.8(3) . . ?
C50 C49 H49 125.6 . . ?
Fe2 C50 H50 126.2 . . ?
C49 C50 Fe2 69.19(18) . . ?
C49 C50 H50 126.0 . . ?
C49 C50 C51 108.0(3) . . ?
C51 C50 Fe2 70.23(19) . . ?
C51 C50 H50 126.0 . . ?
Fe2 C51 H51 127.4 . . ?
C50 C51 Fe2 69.2(2) . . ?
C50 C51 H51 126.0 . . ?
C52 C51 Fe2 68.99(19) . . ?
C52 C51 C50 108.0(3) . . ?
C52 C51 H51 126.0 . . ?
Fe2 C52 H52 125.9 . . ?
C48 C52 Fe2 69.57(19) . . ?
C48 C52 H52 125.7 . . ?
C51 C52 Fe2 70.5(2) . . ?
C51 C52 C48 108.7(3) . . ?
C51 C52 H52 125.7 . . ?
C54 C53 P3 118.1(3) . . ?
C54 C53 C58 119.1(3) . . ?
C58 C53 P3 122.8(3) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.5(4) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0(3) . . ?
C57 C58 H58 120.0 . . ?
C60 C59 P3 116.4(3) . . ?
C64 C59 P3 124.0(3) . . ?
C64 C59 C60 119.5(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(4) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(3) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.3(4) . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C63 119.9(4) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 P4 117.0(3) . . ?
C66 C65 C70 119.4(3) . . ?
C70 C65 P4 123.5(3) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(4) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.1(4) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C65 C70 C69 120.1(4) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 P4 119.3(2) . . ?
C76 C71 P4 121.4(2) . . ?
C76 C71 C72 119.3(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.2(3) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(3) . . ?
C76 C75 H75 120.1 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.3(3) . . ?
C75 C76 H76 119.8 . . ?
S3 C77 S4 118.23(19) . . ?
N2 C77 S3 119.8(3) . . ?
N2 C77 S4 121.9(3) . . ?
N2 C78 H78A 108.9 . . ?
N2 C78 H78B 108.9 . . ?
N2 C78 C79 113.2(3) . . ?
H78A C78 H78B 107.8 . . ?
C79 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C80 C79 C78 109.7(8) . . ?
C84 C79 C78 128.4(10) . . ?
C84 C79 C80 121.6(10) . . ?
C85 C79 C78 129.2(9) . . ?
C85 C79 C89 113.3(12) . . ?
C89 C79 C78 116.6(10) . . ?
C79 C80 H80 121.6 . . ?
C81 C80 C79 116.7(9) . . ?
C81 C80 H80 121.6 . . ?
C80 C81 H81 121.6 . . ?
C82 C81 C80 116.8(11) . . ?
C82 C81 H81 121.6 . . ?
C81 C82 H82 118.3 . . ?
C83 C82 C81 123.4(12) . . ?
C83 C82 H82 118.3 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.8(14) . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 120.3(16) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C79 C85 H85 116.8 . . ?
C79 C85 C86 126.4(13) . . ?
C86 C85 H85 116.8 . . ?
C85 C86 H86 121.3 . . ?
C85 C86 C87 117.5(17) . . ?
C87 C86 H86 121.3 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(17) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 H88 118.8 . . ?
C87 C88 C89 122.4(16) . . ?
C89 C88 H88 118.8 . . ?
C79 C89 H89 119.8 . . ?
C88 C89 C79 120.5(17) . . ?
C88 C89 H89 119.8 . . ?

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 C35 S2 -7.79(17) . . . . ?
Cu1 S1 C35 N1 171.5(3) . . . . ?
Cu1 S2 C35 S1 7.77(17) . . . . ?
Cu1 S2 C35 N1 -171.5(3) . . . . ?
Cu1 P1 C1 Fe1 -46.3(2) . . . . ?
Cu1 P1 C1 C2 -138.5(3) . . . . ?
Cu1 P1 C1 C5 34.9(3) . . . . ?
Cu1 P1 C23 C24 -73.5(3) . . . . ?
Cu1 P1 C23 C28 102.7(3) . . . . ?
Cu1 P1 C29 C30 -137.7(3) . . . . ?
Cu1 P1 C29 C34 38.9(3) . . . . ?
Cu1 P2 C6 Fe1 -43.0(2) . . . . ?
Cu1 P2 C6 C7 -130.9(3) . . . . ?
Cu1 P2 C6 C10 41.3(3) . . . . ?
Cu1 P2 C11 C12 37.9(3) . . . . ?
Cu1 P2 C11 C16 -144.4(2) . . . . ?
Cu1 P2 C17 C18 13.1(3) . . . . ?
Cu1 P2 C17 C22 -168.6(2) . . . . ?
Fe1 C1 C2 C3 58.4(2) . . . . ?
Fe1 C1 C5 C4 -60.1(2) . . . . ?
Fe1 C2 C3 C4 59.1(2) . . . . ?
Fe1 C3 C4 C5 58.5(2) . . . . ?
Fe1 C4 C5 C1 59.4(2) . . . . ?
Fe1 C6 C7 C8 60.2(2) . . . . ?
Fe1 C6 C10 C9 -59.7(2) . . . . ?
Fe1 C7 C8 C9 59.1(2) . . . . ?
Fe1 C8 C9 C10 58.6(2) . . . . ?
Fe1 C9 C10 C6 59.4(2) . . . . ?
P1 C1 C2 Fe1 114.0(3) . . . . ?
P1 C1 C2 C3 172.4(3) . . . . ?
P1 C1 C5 Fe1 -114.0(2) . . . . ?
P1 C1 C5 C4 -174.1(2) . . . . ?
P1 C23 C24 C25 179.2(3) . . . . ?
P1 C23 C28 C27 -178.7(3) . . . . ?
P1 C29 C30 C31 175.0(3) . . . . ?
P1 C29 C34 C33 -176.2(3) . . . . ?
P2 C6 C7 Fe1 114.1(3) . . . . ?
P2 C6 C7 C8 174.3(2) . . . . ?
P2 C6 C10 Fe1 -115.1(2) . . . . ?
P2 C6 C10 C9 -174.8(2) . . . . ?
P2 C11 C12 C13 174.9(3) . . . . ?
P2 C11 C16 C15 -176.0(3) . . . . ?
P2 C17 C18 C19 175.9(2) . . . . ?
P2 C17 C22 C21 -176.0(3) . . . . ?
N1 C36 C37 C38 -92.7(4) . . . . ?
N1 C36 C37 C42 83.4(4) . . . . ?
C1 P1 C23 C24 160.0(3) . . . . ?
C1 P1 C23 C28 -23.7(3) . . . . ?
C1 P1 C29 C30 -15.6(3) . . . . ?
C1 P1 C29 C34 161.0(3) . . . . ?
C1 C2 C3 Fe1 -57.6(2) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C2 C1 C5 Fe1 61.1(2) . . . . ?
C2 C1 C5 C4 1.0(3) . . . . ?
C2 C3 C4 Fe1 -59.3(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 Fe1 -59.5(2) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
C5 C1 C2 Fe1 -60.0(2) . . . . ?
C5 C1 C2 C3 -1.5(4) . . . . ?
C6 P2 C11 C12 163.4(3) . . . . ?
C6 P2 C11 C16 -18.9(3) . . . . ?
C6 P2 C17 C18 -111.1(3) . . . . ?
C6 P2 C17 C22 67.3(3) . . . . ?
C6 C7 C8 Fe1 -59.9(2) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C6 C10 Fe1 58.7(2) . . . . ?
C7 C6 C10 C9 -1.0(3) . . . . ?
C7 C8 C9 Fe1 -58.5(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 Fe1 -58.9(2) . . . . ?
C8 C9 C10 C6 0.5(4) . . . . ?
C10 C6 C7 Fe1 -59.1(2) . . . . ?
C10 C6 C7 C8 1.1(4) . . . . ?
C11 P2 C6 Fe1 -170.66(18) . . . . ?
C11 P2 C6 C7 101.4(3) . . . . ?
C11 P2 C6 C10 -86.3(3) . . . . ?
C11 P2 C17 C18 141.1(3) . . . . ?
C11 P2 C17 C22 -40.6(3) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C12 C11 C16 C15 1.7(5) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C16 C11 C12 C13 -2.9(5) . . . . ?
C17 P2 C6 Fe1 84.5(2) . . . . ?
C17 P2 C6 C7 -3.5(3) . . . . ?
C17 P2 C6 C10 168.8(2) . . . . ?
C17 P2 C11 C12 -91.1(3) . . . . ?
C17 P2 C11 C16 86.6(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C17 C22 C21 2.3(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
C22 C17 C18 C19 -2.5(5) . . . . ?
C23 P1 C1 Fe1 82.1(2) . . . . ?
C23 P1 C1 C2 -10.2(3) . . . . ?
C23 P1 C1 C5 163.2(2) . . . . ?
C23 P1 C29 C30 95.4(3) . . . . ?
C23 P1 C29 C34 -88.0(3) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C23 C28 C27 -2.5(5) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C23 0.4(6) . . . . ?
C28 C23 C24 C25 2.7(5) . . . . ?
C29 P1 C1 Fe1 -169.18(19) . . . . ?
C29 P1 C1 C2 98.6(3) . . . . ?
C29 P1 C1 C5 -88.0(3) . . . . ?
C29 P1 C23 C24 52.1(3) . . . . ?
C29 P1 C23 C28 -131.6(3) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C29 C34 C33 0.5(6) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C31 C32 C33 C34 -2.2(7) . . . . ?
C32 C33 C34 C29 1.4(6) . . . . ?
C34 C29 C30 C31 -1.6(6) . . . . ?
C35 N1 C36 C37 -175.2(3) . . . . ?
C36 N1 C35 S1 -2.4(5) . . . . ?
C36 N1 C35 S2 176.9(3) . . . . ?
C36 C37 C38 C39 176.2(4) . . . . ?
C36 C37 C42 C41 -177.0(4) . . . . ?
C37 C38 C39 C40 1.0(6) . . . . ?
C38 C37 C42 C41 -0.9(6) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C42 C37 C38 C39 0.0(6) . . . . ?
Cu02 S3 C77 S4 -5.61(17) . . . . ?
Cu02 S3 C77 N2 173.4(3) . . . . ?
Cu02 S4 C77 S3 5.72(18) . . . . ?
Cu02 S4 C77 N2 -173.2(3) . . . . ?
Cu02 P3 C43 Fe2 44.1(2) . . . . ?
Cu02 P3 C43 C44 133.3(3) . . . . ?
Cu02 P3 C43 C47 -40.3(3) . . . . ?
Cu02 P3 C53 C54 -11.5(3) . . . . ?
Cu02 P3 C53 C58 168.7(2) . . . . ?
Cu02 P3 C59 C60 -40.0(3) . . . . ?
Cu02 P3 C59 C64 137.4(3) . . . . ?
Cu02 P4 C48 Fe2 33.6(2) . . . . ?
Cu02 P4 C48 C49 123.5(3) . . . . ?
Cu02 P4 C48 C52 -53.6(3) . . . . ?
Cu02 P4 C65 C66 -41.3(3) . . . . ?
Cu02 P4 C65 C70 140.2(3) . . . . ?
Cu02 P4 C71 C72 -21.2(3) . . . . ?
Cu02 P4 C71 C76 160.9(2) . . . . ?
Fe2 C43 C44 C45 -59.7(2) . . . . ?
Fe2 C43 C47 C46 60.4(2) . . . . ?
Fe2 C44 C45 C46 -59.1(2) . . . . ?
Fe2 C45 C46 C47 -57.9(2) . . . . ?
Fe2 C46 C47 C43 -59.8(2) . . . . ?
Fe2 C48 C49 C50 -59.4(2) . . . . ?
Fe2 C48 C52 C51 59.9(2) . . . . ?
Fe2 C49 C50 C51 -59.7(2) . . . . ?
Fe2 C50 C51 C52 -58.2(2) . . . . ?
Fe2 C51 C52 C48 -59.3(2) . . . . ?
P3 C43 C44 Fe2 -115.1(3) . . . . ?
P3 C43 C44 C45 -174.8(2) . . . . ?
P3 C43 C47 Fe2 115.4(2) . . . . ?
P3 C43 C47 C46 175.7(2) . . . . ?
P3 C53 C54 C55 -179.5(3) . . . . ?
P3 C53 C58 C57 -179.9(3) . . . . ?
P3 C59 C60 C61 179.2(3) . . . . ?
P3 C59 C64 C63 -178.3(3) . . . . ?
P4 C48 C49 Fe2 -118.2(3) . . . . ?
P4 C48 C49 C50 -177.6(2) . . . . ?
P4 C48 C52 Fe2 118.4(2) . . . . ?
P4 C48 C52 C51 178.2(2) . . . . ?
P4 C65 C66 C67 -177.6(3) . . . . ?
P4 C65 C70 C69 177.6(3) . . . . ?
P4 C71 C72 C73 -176.5(3) . . . . ?
P4 C71 C76 C75 176.6(3) . . . . ?
N2 C78 C79 C80 163.5(7) . . . . ?
N2 C78 C79 C84 -11.2(12) . . . . ?
N2 C78 C79 C85 161.5(12) . . . . ?
N2 C78 C79 C89 -29.9(11) . . . . ?
C43 P3 C53 C54 113.3(3) . . . . ?
C43 P3 C53 C58 -66.4(3) . . . . ?
C43 P3 C59 C60 -167.9(3) . . . . ?
C43 P3 C59 C64 9.5(4) . . . . ?
C43 C44 C45 Fe2 58.9(2) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C44 C43 C47 Fe2 -59.5(2) . . . . ?
C44 C43 C47 C46 0.9(3) . . . . ?
C44 C45 C46 Fe2 58.7(2) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
C45 C46 C47 Fe2 58.8(2) . . . . ?
C45 C46 C47 C43 -1.0(4) . . . . ?
C47 C43 C44 Fe2 59.3(2) . . . . ?
C47 C43 C44 C45 -0.4(4) . . . . ?
C48 P4 C65 C66 -170.0(3) . . . . ?
C48 P4 C65 C70 11.5(3) . . . . ?
C48 P4 C71 C72 104.7(3) . . . . ?
C48 P4 C71 C76 -73.1(3) . . . . ?
C48 C49 C50 Fe2 59.3(2) . . . . ?
C48 C49 C50 C51 -0.5(4) . . . . ?
C49 C48 C52 Fe2 -59.2(2) . . . . ?
C49 C48 C52 C51 0.7(4) . . . . ?
C49 C50 C51 Fe2 59.1(2) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C50 C51 C52 Fe2 58.3(2) . . . . ?
C50 C51 C52 C48 -0.9(4) . . . . ?
C52 C48 C49 Fe2 59.3(2) . . . . ?
C52 C48 C49 C50 -0.1(4) . . . . ?
C53 P3 C43 Fe2 -78.5(2) . . . . ?
C53 P3 C43 C44 10.7(3) . . . . ?
C53 P3 C43 C47 -162.9(3) . . . . ?
C53 P3 C59 C60 84.7(3) . . . . ?
C53 P3 C59 C64 -97.9(3) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
C54 C53 C58 C57 0.3(5) . . . . ?
C54 C55 C56 C57 -0.3(6) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C58 C53 C54 C55 0.2(5) . . . . ?
C59 P3 C43 Fe2 173.33(18) . . . . ?
C59 P3 C43 C44 -97.5(3) . . . . ?
C59 P3 C43 C47 88.9(3) . . . . ?
C59 P3 C53 C54 -139.7(3) . . . . ?
C59 P3 C53 C58 40.6(3) . . . . ?
C59 C60 C61 C62 -0.6(7) . . . . ?
C60 C59 C64 C63 -1.0(6) . . . . ?
C60 C61 C62 C63 -1.3(7) . . . . ?
C61 C62 C63 C64 2.0(7) . . . . ?
C62 C63 C64 C59 -0.8(7) . . . . ?
C64 C59 C60 C61 1.7(6) . . . . ?
C65 P4 C48 Fe2 163.6(2) . . . . ?
C65 P4 C48 C49 -106.6(3) . . . . ?
C65 P4 C48 C52 76.4(3) . . . . ?
C65 P4 C71 C72 -150.1(3) . . . . ?
C65 P4 C71 C76 32.1(3) . . . . ?
C65 C66 C67 C68 -0.6(6) . . . . ?
C66 C65 C70 C69 -0.8(5) . . . . ?
C66 C67 C68 C69 0.1(7) . . . . ?
C67 C68 C69 C70 0.0(6) . . . . ?
C68 C69 C70 C65 0.4(6) . . . . ?
C70 C65 C66 C67 1.0(6) . . . . ?
C71 P4 C48 Fe2 -91.4(2) . . . . ?
C71 P4 C48 C49 -1.6(3) . . . . ?
C71 P4 C48 C52 -178.6(3) . . . . ?
C71 P4 C65 C66 85.4(3) . . . . ?
C71 P4 C65 C70 -93.1(3) . . . . ?
C71 C72 C73 C74 -0.5(5) . . . . ?
C72 C71 C76 C75 -1.3(5) . . . . ?
C72 C73 C74 C75 -0.5(5) . . . . ?
C73 C74 C75 C76 0.6(5) . . . . ?
C74 C75 C76 C71 0.3(5) . . . . ?
C76 C71 C72 C73 1.4(5) . . . . ?
C77 N2 C78 C79 142.3(4) . . . . ?
C78 N2 C77 S3 176.7(3) . . . . ?
C78 N2 C77 S4 -4.4(5) . . . . ?
C78 C79 C80 C81 177.4(9) . . . . ?
C78 C79 C84 C83 177.9(10) . . . . ?
C78 C79 C85 C86 175.5(15) . . . . ?
C78 C79 C89 C88 -175.5(14) . . . . ?
C79 C80 C81 C82 6.0(19) . . . . ?
C79 C85 C86 C87 -5(3) . . . . ?
C80 C79 C84 C83 3.8(19) . . . . ?
C80 C81 C82 C83 -1(2) . . . . ?
C81 C82 C83 C84 -3(2) . . . . ?
C82 C83 C84 C79 1(2) . . . . ?
C84 C79 C80 C81 -7.5(18) . . . . ?
C85 C79 C89 C88 -5(2) . . . . ?
C85 C86 C87 C88 0(3) . . . . ?
C86 C87 C88 C89 1(3) . . . . ?
C87 C88 C89 C79 2(3) . . . . ?
C89 C79 C85 C86 7(3) . . . . ?

_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.683
