# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc230nzs
_database_code_depnum_ccdc_archive 'CCDC 1937065'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2022.132801 2022
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H37 Cu O2 P2 S'
_chemical_formula_weight         755.27

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1642(4)
_cell_length_b                   12.2765(3)
_cell_length_c                   22.8841(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.3560(10)
_cell_angle_gamma                90
_cell_volume                     3798.07(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.750
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49836
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9411
_reflns_number_gt                7034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Olex2-1.5
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.3714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9411
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.85137(2) 0.83942(2) 0.09643(2) 0.04338(7) Uani 1 1 d . . . . .
P2 P 0.99946(3) 0.80341(4) 0.16557(2) 0.04137(11) Uani 1 1 d . . . . .
P1 P 0.78071(3) 0.73260(4) 0.01446(2) 0.04491(12) Uani 1 1 d . . . . .
S1 S 0.81684(4) 1.02119(4) 0.08525(2) 0.05085(12) Uani 1 1 d . . . . .
C33 C 1.10105(13) 0.82920(15) 0.13360(8) 0.0442(4) Uani 1 1 d . . . . .
O1 O 0.72692(10) 0.81615(11) 0.13824(7) 0.0536(3) Uani 1 1 d . . . . .
C15 C 0.79186(14) 0.58574(15) 0.02643(9) 0.0495(4) Uani 1 1 d . . . . .
C4 C 0.78181(14) 1.05797(14) 0.14966(8) 0.0445(4) Uani 1 1 d . . . . .
C27 C 1.02700(13) 0.66517(15) 0.19564(9) 0.0475(4) Uani 1 1 d . . . . .
C3 C 0.71544(14) 0.99921(15) 0.17258(9) 0.0474(4) Uani 1 1 d . . . . .
C21 C 0.82645(14) 0.75767(15) -0.05068(9) 0.0485(4) Uani 1 1 d . . . . .
O2 O 0.58235(11) 0.87906(13) 0.14237(8) 0.0711(4) Uani 1 1 d . . . . .
C2 C 0.67844(14) 0.89072(16) 0.14884(9) 0.0477(4) Uani 1 1 d . . . . .
C9 C 0.64728(14) 0.75169(17) -0.01655(9) 0.0524(5) Uani 1 1 d . . . . .
C5 C 0.81476(18) 1.15837(16) 0.17769(10) 0.0593(5) Uani 1 1 d . . . . .
H5 H 0.859528 1.198951 0.164092 0.071 Uiso 1 1 calc R U . . .
C26 C 0.92663(16) 0.77799(17) -0.03894(11) 0.0593(5) Uani 1 1 d . . . . .
H26 H 0.968084 0.773616 0.001061 0.071 Uiso 1 1 calc R U . . .
C25 C 0.96599(19) 0.80448(19) -0.08522(13) 0.0687(6) Uani 1 1 d . . . . .
H25 H 1.033498 0.817388 -0.076379 0.082 Uiso 1 1 calc R U . . .
C39 C 1.03121(14) 0.88890(15) 0.23413(8) 0.0475(4) Uani 1 1 d . . . . .
C38 C 1.08979(16) 0.91237(16) 0.09100(9) 0.0541(5) Uani 1 1 d . . . . .
H38 H 1.031483 0.952539 0.079439 0.065 Uiso 1 1 calc R U . . .
C40 C 0.95799(18) 0.9107(2) 0.26105(10) 0.0662(6) Uani 1 1 d . . . . .
H40 H 0.894650 0.882941 0.243910 0.079 Uiso 1 1 calc R U . . .
C32 C 1.05265(18) 0.63933(18) 0.25704(11) 0.0640(6) Uani 1 1 d . . . . .
H32 H 1.054929 0.693444 0.285869 0.077 Uiso 1 1 calc R U . . .
C37 C 1.16463(19) 0.93600(18) 0.06560(11) 0.0662(6) Uani 1 1 d . . . . .
H37 H 1.156609 0.992246 0.037312 0.079 Uiso 1 1 calc R U . . .
C35 C 1.26321(18) 0.7961(2) 0.12492(12) 0.0725(7) Uani 1 1 d . . . . .
H35 H 1.322352 0.757412 0.136858 0.087 Uiso 1 1 calc R U . . .
C28 C 1.02177(18) 0.58214(17) 0.15359(12) 0.0676(6) Uani 1 1 d . . . . .
H28 H 1.002668 0.598016 0.111966 0.081 Uiso 1 1 calc R U . . .
C34 C 1.18897(15) 0.77164(19) 0.15056(10) 0.0589(5) Uani 1 1 d . . . . .
H34 H 1.198158 0.716158 0.179390 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9061(2) 0.8119(2) -0.14415(13) 0.0751(7) Uani 1 1 d . . . . .
H24 H 0.932194 0.831826 -0.175368 0.090 Uiso 1 1 calc R U . . .
C10 C 0.61104(17) 0.8571(2) -0.02582(12) 0.0707(6) Uani 1 1 d . . . . .
H10 H 0.654690 0.915588 -0.016335 0.085 Uiso 1 1 calc R U . . .
C20 C 0.81908(19) 0.51477(18) -0.01232(11) 0.0686(6) Uani 1 1 d . . . . .
H20 H 0.834402 0.541314 -0.046461 0.082 Uiso 1 1 calc R U . . .
C36 C 1.25011(19) 0.8771(2) 0.08190(12) 0.0704(6) Uani 1 1 d . . . . .
H36 H 1.299530 0.891833 0.063879 0.084 Uiso 1 1 calc R U . . .
C8 C 0.68350(19) 1.0418(2) 0.22018(11) 0.0675(6) Uani 1 1 d . . . . .
H8 H 0.638617 1.002583 0.234390 0.081 Uiso 1 1 calc R U . . .
C14 C 0.58044(17) 0.6669(2) -0.02919(14) 0.0843(8) Uani 1 1 d . . . . .
H14 H 0.603063 0.595501 -0.022824 0.101 Uiso 1 1 calc R U . . .
C17 C 0.77553(19) 0.4324(2) 0.08854(14) 0.0783(7) Uani 1 1 d . . . . .
H17 H 0.760830 0.405126 0.122727 0.094 Uiso 1 1 calc R U . . .
C41 C 0.9788(2) 0.9740(2) 0.31370(12) 0.0867(8) Uani 1 1 d . . . . .
H41 H 0.929269 0.988148 0.331719 0.104 Uiso 1 1 calc R U . . .
C31 C 1.0751(2) 0.5322(2) 0.27571(14) 0.0886(8) Uani 1 1 d . . . . .
H31 H 1.092951 0.515044 0.317168 0.106 Uiso 1 1 calc R U . . .
C44 C 1.12434(18) 0.93321(18) 0.25995(10) 0.0650(6) Uani 1 1 d . . . . .
H44 H 1.174259 0.920733 0.242020 0.078 Uiso 1 1 calc R U . . .
C16 C 0.77170(17) 0.54346(19) 0.07765(11) 0.0650(6) Uani 1 1 d . . . . .
H16 H 0.755380 0.590385 0.105053 0.078 Uiso 1 1 calc R U . . .
C43 C 1.1432(2) 0.9963(2) 0.31261(12) 0.0807(8) Uani 1 1 d . . . . .
H43 H 1.205930 1.025537 0.329806 0.097 Uiso 1 1 calc R U . . .
C19 C 0.8237(2) 0.4032(2) -0.00041(15) 0.0905(9) Uani 1 1 d . . . . .
H19 H 0.842507 0.355705 -0.026584 0.109 Uiso 1 1 calc R U . . .
C23 C 0.8076(2) 0.7897(3) -0.15688(12) 0.0850(8) Uani 1 1 d . . . . .
H23 H 0.766977 0.793036 -0.197134 0.102 Uiso 1 1 calc R U . . .
C22 C 0.76726(18) 0.7624(2) -0.11055(10) 0.0710(6) Uani 1 1 d . . . . .
H22 H 0.700061 0.747193 -0.119931 0.085 Uiso 1 1 calc R U . . .
C29 C 1.0446(2) 0.4763(2) 0.17297(15) 0.0860(8) Uani 1 1 d . . . . .
H29 H 1.041960 0.421518 0.144463 0.103 Uiso 1 1 calc R U . . .
C11 C 0.5105(2) 0.8762(3) -0.04907(14) 0.0920(9) Uani 1 1 d . . . . .
H11 H 0.487205 0.947269 -0.056055 0.110 Uiso 1 1 calc R U . . .
C30 C 1.0711(2) 0.4520(2) 0.23388(16) 0.0908(9) Uani 1 1 d . . . . .
H30 H 1.086525 0.380605 0.246859 0.109 Uiso 1 1 calc R U . . .
C13 C 0.4793(2) 0.6874(3) -0.05140(18) 0.1108(12) Uani 1 1 d . . . . .
H13 H 0.434830 0.629591 -0.059130 0.133 Uiso 1 1 calc R U . . .
C18 C 0.8009(2) 0.3631(2) 0.04913(16) 0.0844(8) Uani 1 1 d . . . . .
H18 H 0.802550 0.288368 0.056131 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7830(2) 1.1985(2) 0.22450(12) 0.0786(7) Uani 1 1 d . . . . .
H6 H 0.806065 1.265584 0.241762 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4452(2) 0.7912(3) -0.06185(15) 0.1023(10) Uani 1 1 d . . . . .
H12 H 0.377745 0.804439 -0.077636 0.123 Uiso 1 1 calc R U . . .
C42 C 1.0712(3) 1.0156(2) 0.33918(12) 0.0857(8) Uani 1 1 d . . . . .
H42 H 1.084836 1.057185 0.374706 0.103 Uiso 1 1 calc R U . . .
C7 C 0.7174(2) 1.1405(2) 0.24623(12) 0.0815(8) Uani 1 1 d . . . . .
H7 H 0.696230 1.167911 0.278107 0.098 Uiso 1 1 calc R U . . .
C1 C 0.5396(2) 0.7747(2) 0.12150(16) 0.0946(9) Uani 1 1 d . . . . .
H1A H 0.549217 0.758280 0.082658 0.142 Uiso 1 1 calc R U . . .
H1B H 0.470082 0.776368 0.117171 0.142 Uiso 1 1 calc R U . . .
H1C H 0.570929 0.719807 0.150717 0.142 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 O1 2.2608(14) . ?
Cu1 P2 2.2624(5) . ?
Cu1 P1 2.2626(5) . ?
Cu1 S1 2.2826(5) . ?
P2 C33 1.8260(19) . ?
P2 C39 1.8288(19) . ?
P2 C27 1.8291(19) . ?
P1 C21 1.820(2) . ?
P1 C15 1.823(2) . ?
P1 C9 1.8249(19) . ?
S1 C4 1.7491(19) . ?
C33 C34 1.383(3) . ?
C33 C38 1.388(3) . ?
O1 C2 1.212(2) . ?
C15 C20 1.378(3) . ?
C15 C16 1.387(3) . ?
C4 C5 1.404(3) . ?
C4 C3 1.405(3) . ?
C27 C32 1.379(3) . ?
C27 C28 1.388(3) . ?
C3 C8 1.400(3) . ?
C3 C2 1.474(3) . ?
C21 C22 1.378(3) . ?
C21 C26 1.386(3) . ?
O2 C2 1.332(2) . ?
O2 C1 1.436(3) . ?
C9 C14 1.378(3) . ?
C9 C10 1.385(3) . ?
C5 C6 1.371(3) . ?
C5 H5 0.9300 . ?
C26 C25 1.375(3) . ?
C26 H26 0.9300 . ?
C25 C24 1.365(4) . ?
C25 H25 0.9300 . ?
C39 C40 1.381(3) . ?
C39 C44 1.386(3) . ?
C38 C37 1.383(3) . ?
C38 H38 0.9300 . ?
C40 C41 1.390(3) . ?
C40 H40 0.9300 . ?
C32 C31 1.391(3) . ?
C32 H32 0.9300 . ?
C37 C36 1.363(3) . ?
C37 H37 0.9300 . ?
C35 C36 1.373(3) . ?
C35 C34 1.381(3) . ?
C35 H35 0.9300 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C24 C23 1.365(4) . ?
C24 H24 0.9300 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C20 C19 1.395(3) . ?
C20 H20 0.9300 . ?
C36 H36 0.9300 . ?
C8 C7 1.373(3) . ?
C8 H8 0.9300 . ?
C14 C13 1.392(3) . ?
C14 H14 0.9300 . ?
C17 C18 1.364(4) . ?
C17 C16 1.384(3) . ?
C17 H17 0.9300 . ?
C41 C42 1.364(4) . ?
C41 H41 0.9300 . ?
C31 C30 1.363(4) . ?
C31 H31 0.9300 . ?
C44 C43 1.390(3) . ?
C44 H44 0.9300 . ?
C16 H16 0.9300 . ?
C43 C42 1.354(4) . ?
C43 H43 0.9300 . ?
C19 C18 1.360(4) . ?
C19 H19 0.9300 . ?
C23 C22 1.387(3) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C29 C30 1.364(4) . ?
C29 H29 0.9300 . ?
C11 C12 1.366(4) . ?
C11 H11 0.9300 . ?
C30 H30 0.9300 . ?
C13 C12 1.359(4) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C6 C7 1.376(4) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C42 H42 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
O1 Cu1 P2 110.89(4) . . ?
O1 Cu1 P1 93.99(4) . . ?
P2 Cu1 P1 123.720(19) . . ?
O1 Cu1 S1 90.17(4) . . ?
P2 Cu1 S1 113.10(2) . . ?
P1 Cu1 S1 116.53(2) . . ?
C33 P2 C39 102.87(9) . . ?
C33 P2 C27 101.91(9) . . ?
C39 P2 C27 103.86(9) . . ?
C33 P2 Cu1 111.28(6) . . ?
C39 P2 Cu1 115.30(6) . . ?
C27 P2 Cu1 119.58(6) . . ?
C21 P1 C15 104.72(9) . . ?
C21 P1 C9 103.90(9) . . ?
C15 P1 C9 102.63(9) . . ?
C21 P1 Cu1 113.79(6) . . ?
C15 P1 Cu1 116.84(6) . . ?
C9 P1 Cu1 113.50(7) . . ?
C4 S1 Cu1 105.25(6) . . ?
C34 C33 C38 118.57(19) . . ?
C34 C33 P2 123.39(15) . . ?
C38 C33 P2 118.03(15) . . ?
C2 O1 Cu1 123.32(12) . . ?
C20 C15 C16 118.3(2) . . ?
C20 C15 P1 123.85(17) . . ?
C16 C15 P1 117.80(16) . . ?
C5 C4 C3 116.66(18) . . ?
C5 C4 S1 118.20(15) . . ?
C3 C4 S1 124.88(15) . . ?
C32 C27 C28 118.72(19) . . ?
C32 C27 P2 123.94(16) . . ?
C28 C27 P2 117.34(16) . . ?
C8 C3 C4 120.43(19) . . ?
C8 C3 C2 117.54(18) . . ?
C4 C3 C2 122.01(17) . . ?
C22 C21 C26 118.0(2) . . ?
C22 C21 P1 124.18(17) . . ?
C26 C21 P1 117.75(15) . . ?
C2 O2 C1 116.63(19) . . ?
O1 C2 O2 121.18(19) . . ?
O1 C2 C3 126.58(17) . . ?
O2 C2 C3 112.16(17) . . ?
C14 C9 C10 118.3(2) . . ?
C14 C9 P1 123.47(17) . . ?
C10 C9 P1 118.23(16) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C40 C39 C44 118.7(2) . . ?
C40 C39 P2 117.94(16) . . ?
C44 C39 P2 123.39(16) . . ?
C37 C38 C33 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C27 C32 C31 119.8(2) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C15 C20 C19 120.1(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C7 C8 C3 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C9 C14 C13 120.5(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C39 C44 C43 120.0(2) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
C39 P2 C33 C34 87.15(18) . . . . ?
C27 P2 C33 C34 -20.26(19) . . . . ?
Cu1 P2 C33 C34 -148.83(16) . . . . ?
C39 P2 C33 C38 -91.54(16) . . . . ?
C27 P2 C33 C38 161.05(15) . . . . ?
Cu1 P2 C33 C38 32.47(16) . . . . ?
C21 P1 C15 C20 -6.5(2) . . . . ?
C9 P1 C15 C20 101.77(19) . . . . ?
Cu1 P1 C15 C20 -133.39(17) . . . . ?
C21 P1 C15 C16 173.48(16) . . . . ?
C9 P1 C15 C16 -78.26(17) . . . . ?
Cu1 P1 C15 C16 46.58(18) . . . . ?
Cu1 S1 C4 C5 140.08(14) . . . . ?
Cu1 S1 C4 C3 -46.04(17) . . . . ?
C33 P2 C27 C32 114.24(19) . . . . ?
C39 P2 C27 C32 7.6(2) . . . . ?
Cu1 P2 C27 C32 -122.65(17) . . . . ?
C33 P2 C27 C28 -65.56(18) . . . . ?
C39 P2 C27 C28 -172.21(17) . . . . ?
Cu1 P2 C27 C28 57.54(18) . . . . ?
C5 C4 C3 C8 1.3(3) . . . . ?
S1 C4 C3 C8 -172.68(16) . . . . ?
C5 C4 C3 C2 -177.49(18) . . . . ?
S1 C4 C3 C2 8.5(3) . . . . ?
C15 P1 C21 C22 93.4(2) . . . . ?
C9 P1 C21 C22 -13.9(2) . . . . ?
Cu1 P1 C21 C22 -137.81(18) . . . . ?
C15 P1 C21 C26 -89.51(17) . . . . ?
C9 P1 C21 C26 163.16(16) . . . . ?
Cu1 P1 C21 C26 39.24(17) . . . . ?
Cu1 O1 C2 O2 144.49(15) . . . . ?
Cu1 O1 C2 C3 -38.9(3) . . . . ?
C1 O2 C2 O1 -0.9(3) . . . . ?
C1 O2 C2 C3 -177.9(2) . . . . ?
C8 C3 C2 O1 -134.2(2) . . . . ?
C4 C3 C2 O1 44.6(3) . . . . ?
C8 C3 C2 O2 42.6(3) . . . . ?
C4 C3 C2 O2 -138.60(19) . . . . ?
C21 P1 C9 C14 105.3(2) . . . . ?
C15 P1 C9 C14 -3.6(2) . . . . ?
Cu1 P1 C9 C14 -130.6(2) . . . . ?
C21 P1 C9 C10 -77.1(2) . . . . ?
C15 P1 C9 C10 174.01(19) . . . . ?
Cu1 P1 C9 C10 47.0(2) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
S1 C4 C5 C6 173.42(19) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
P1 C21 C26 C25 -175.82(17) . . . . ?
C21 C26 C25 C24 0.4(3) . . . . ?
C33 P2 C39 C40 163.80(16) . . . . ?
C27 P2 C39 C40 -90.27(17) . . . . ?
Cu1 P2 C39 C40 42.48(18) . . . . ?
C33 P2 C39 C44 -15.72(19) . . . . ?
C27 P2 C39 C44 90.21(19) . . . . ?
Cu1 P2 C39 C44 -137.03(16) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
P2 C33 C38 C37 179.55(16) . . . . ?
C44 C39 C40 C41 -1.3(3) . . . . ?
P2 C39 C40 C41 179.1(2) . . . . ?
C28 C27 C32 C31 1.6(3) . . . . ?
P2 C27 C32 C31 -178.15(19) . . . . ?
C33 C38 C37 C36 0.5(3) . . . . ?
C32 C27 C28 C29 -1.9(4) . . . . ?
P2 C27 C28 C29 177.9(2) . . . . ?
C36 C35 C34 C33 -0.6(4) . . . . ?
C38 C33 C34 C35 -0.7(3) . . . . ?
P2 C33 C34 C35 -179.41(18) . . . . ?
C26 C25 C24 C23 -1.9(4) . . . . ?
C14 C9 C10 C11 -2.1(4) . . . . ?
P1 C9 C10 C11 -179.8(2) . . . . ?
C16 C15 C20 C19 1.4(3) . . . . ?
P1 C15 C20 C19 -178.6(2) . . . . ?
C38 C37 C36 C35 -1.8(4) . . . . ?
C34 C35 C36 C37 1.9(4) . . . . ?
C4 C3 C8 C7 -1.2(3) . . . . ?
C2 C3 C8 C7 177.7(2) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
P1 C9 C14 C13 178.4(3) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C27 C32 C31 C30 -0.6(4) . . . . ?
C40 C39 C44 C43 1.3(3) . . . . ?
P2 C39 C44 C43 -179.16(18) . . . . ?
C18 C17 C16 C15 1.0(4) . . . . ?
C20 C15 C16 C17 -2.2(3) . . . . ?
P1 C15 C16 C17 177.87(18) . . . . ?
C39 C44 C43 C42 -0.3(4) . . . . ?
C15 C20 C19 C18 0.4(4) . . . . ?
C25 C24 C23 C22 1.5(4) . . . . ?
C26 C21 C22 C23 -1.7(4) . . . . ?
P1 C21 C22 C23 175.3(2) . . . . ?
C24 C23 C22 C21 0.3(4) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C32 C31 C30 C29 -0.2(5) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C9 C14 C13 C12 1.1(6) . . . . ?
C20 C19 C18 C17 -1.6(5) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C14 C13 C12 C11 -1.6(6) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C44 C43 C42 C41 -0.8(4) . . . . ?
C40 C41 C42 C43 0.8(5) . . . . ?
C3 C8 C7 C6 0.6(4) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_kk26
_audit_block_doi                 10.5517/ccdc.csd.cc23wyvt
_database_code_depnum_ccdc_archive 'CCDC 1963287'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2022.132801 2022
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_kk26                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5655
RESPONSE: Although the best available crystal was selected from several attempts of crystallization for the experiment, it diffracted weakly.The noise level was too high and the data was indistinguishable from the noise. Therefore data was truncated to include only the portion in which reflections were observed.
;
# end Validation Reply Form
_audit_creation_date             2022-07-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H35 Cu Fe O2 P2 S'
_chemical_formula_sum            'C42 H35 Cu Fe O2 P2 S'
_chemical_formula_weight         785.09
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.521(7)
_cell_length_b                   19.574(11)
_cell_length_c                   16.525(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.992(14)
_cell_angle_gamma                90
_cell_volume                     3564(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod-shape
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.2421
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12775
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        21.202
_diffrn_reflns_theta_max         21.202
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             3892
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.039
_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)+(0.0332P)²+26.8927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C7(H7), C6(H6), C10(H10)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C28(H28), C27(H27), C26(H26), C25(H25),
  C34(H34), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C39(H39)
3.c Fitted pentagon refined as free rotating group:
 C5(C1,C2,C3,C4), C9(C8,C7,C6,C10)
3.d Fitted hexagon refined as free rotating group:
 C16(C15,C14,C13,C12,C11), C17(C18,C19,C20,C21,C22), C24(C23,C28,C27,C26,C25),
 C34(C29,C30,C31,C32,C33), C35(C36,C37,C38,C39,C40)
3.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.52372(11) 0.37839(6) 0.26191(8) 0.0462(4) Uani 1 1 d . . . . .
Fe1 Fe 0.62148(12) 0.56973(7) 0.21393(8) 0.0390(4) Uani 1 1 d . . . . .
S1 S 0.4845(3) 0.26481(16) 0.2659(2) 0.0691(10) Uani 1 1 d . . . . .
P1 P 0.3852(2) 0.45775(14) 0.19174(16) 0.0387(7) Uani 1 1 d . . . . .
P2 P 0.7190(2) 0.41238(14) 0.28566(16) 0.0389(7) Uani 1 1 d . . . . .
O1 O 0.5353(9) 0.3725(6) 0.4140(6) 0.096(3) Uani 1 1 d . . . . .
O2 O 0.4762(10) 0.3235(6) 0.5172(7) 0.108(3) Uani 1 1 d . . . . .
C5 C 0.7382(6) 0.5042(3) 0.2946(4) 0.039(3) Uani 1 1 d G . . . .
C1 C 0.8043(6) 0.5493(4) 0.2571(4) 0.048(3) Uani 1 1 d G . . . .
H1 H 0.856233 0.535882 0.222248 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7816(7) 0.6171(3) 0.2789(5) 0.070(4) Uani 1 1 d G . . . .
H2 H 0.814851 0.658802 0.261397 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7016(7) 0.6140(3) 0.3298(5) 0.065(3) Uani 1 1 d G . . . .
H3 H 0.670143 0.653130 0.353860 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6748(6) 0.5442(4) 0.3395(4) 0.049(3) Uani 1 1 d G . . . .
H4 H 0.622088 0.526704 0.371856 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4542(6) 0.5297(3) 0.1530(4) 0.036(2) Uani 1 1 d G . . . .
C8 C 0.4444(6) 0.6009(3) 0.1660(4) 0.045(3) Uani 1 1 d G . . . .
H8 H 0.394893 0.622390 0.198084 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5191(6) 0.6356(3) 0.1245(5) 0.046(3) Uani 1 1 d G . . . .
H7 H 0.530283 0.685120 0.122930 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5752(5) 0.5857(4) 0.0858(4) 0.045(3) Uani 1 1 d G . . . .
H6 H 0.631691 0.594906 0.052848 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5351(6) 0.5203(3) 0.1035(4) 0.038(3) Uani 1 1 d G . . . .
H10 H 0.558975 0.476420 0.084689 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2556(6) 0.3577(3) 0.0826(4) 0.047(3) Uani 1 1 d G . . . .
H16 H 0.300478 0.327736 0.123566 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1698(7) 0.3325(3) 0.0112(5) 0.056(3) Uani 1 1 d G . . . .
H15 H 0.157238 0.285674 0.004347 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1027(6) 0.3773(4) -0.0500(4) 0.062(3) Uani 1 1 d G . . . .
H14 H 0.045241 0.360468 -0.097744 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1214(6) 0.4473(4) -0.0397(4) 0.067(4) Uani 1 1 d G . . . .
H13 H 0.076482 0.477325 -0.080619 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2072(6) 0.4725(3) 0.0317(5) 0.051(3) Uani 1 1 d G . . . .
H12 H 0.219721 0.519388 0.038598 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2743(5) 0.4277(3) 0.0929(3) 0.036(2) Uani 1 1 d G . . . .
C17 C 0.2869(6) 0.4983(4) 0.2480(4) 0.042(3) Uani 1 1 d G . . . .
C18 C 0.2049(7) 0.5503(4) 0.2145(4) 0.062(3) Uani 1 1 d G . . . .
H18 H 0.198231 0.567393 0.160810 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1328(6) 0.5769(4) 0.2613(6) 0.070(4) Uani 1 1 d G . . . .
H19 H 0.077961 0.611769 0.238855 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1427(8) 0.5514(5) 0.3415(6) 0.094(5) Uani 1 1 d G . . . .
H20 H 0.094536 0.569228 0.372800 0.113 Uiso 1 1 calc R U . . .
C21 C 0.2247(10) 0.4994(5) 0.3750(5) 0.132(7) Uani 1 1 d G . . . .
H21 H 0.231381 0.482311 0.428700 0.158 Uiso 1 1 calc R U . . .
C22 C 0.2968(8) 0.4728(4) 0.3282(5) 0.103(5) Uani 1 1 d G . . . .
H22 H 0.351652 0.437934 0.350657 0.124 Uiso 1 1 calc R U . . .
C24 C 0.7062(5) 0.3537(4) 0.1312(5) 0.060(3) Uani 1 1 d G . . . .
H24 H 0.625674 0.345771 0.128703 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7832(6) 0.3864(4) 0.2012(4) 0.044(3) Uani 1 1 d G . . . .
C28 C 0.9036(6) 0.3983(4) 0.2049(4) 0.056(3) Uani 1 1 d G . . . .
H28 H 0.955056 0.420204 0.251727 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9471(6) 0.3775(4) 0.1388(6) 0.070(4) Uani 1 1 d G . . . .
H27 H 1.027671 0.385416 0.141353 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8702(9) 0.3448(4) 0.0689(5) 0.075(4) Uani 1 1 d G . . . .
H26 H 0.899290 0.330805 0.024653 0.090 Uiso 1 1 calc R U . . .
C25 C 0.7498(8) 0.3329(4) 0.0651(4) 0.076(4) Uani 1 1 d G . . . .
H25 H 0.698291 0.310982 0.018327 0.092 Uiso 1 1 calc R U . . .
C34 C 0.8142(5) 0.3158(3) 0.4107(4) 0.044(3) Uani 1 1 d G . . . .
H34 H 0.747046 0.290159 0.381457 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8324(5) 0.3805(3) 0.3821(3) 0.035(2) Uani 1 1 d G . . . .
C30 C 0.9328(6) 0.4188(3) 0.4257(4) 0.048(3) Uani 1 1 d G . . . .
H30 H 0.944936 0.462122 0.406617 0.058 Uiso 1 1 calc R U . . .
C31 C 1.0151(5) 0.3923(4) 0.4980(4) 0.056(3) Uani 1 1 d G . . . .
H31 H 1.082274 0.417868 0.527210 0.067 Uiso 1 1 calc R U . . .
C32 C 0.9969(6) 0.3275(4) 0.5266(3) 0.056(3) Uani 1 1 d G . . . .
H32 H 1.051999 0.309760 0.574927 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8965(7) 0.2892(3) 0.4829(4) 0.055(3) Uani 1 1 d G . . . .
H33 H 0.884387 0.245905 0.502052 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3509(7) 0.2728(4) 0.3044(6) 0.065(3) Uani 1 1 d G . . . .
C36 C 0.2405(9) 0.2506(4) 0.2509(5) 0.074(4) Uani 1 1 d G . . . .
H36 H 0.237186 0.230530 0.199259 0.089 Uiso 1 1 calc R U . . .
C37 C 0.1350(7) 0.2583(4) 0.2746(7) 0.080(4) Uani 1 1 d G . . . .
H37 H 0.061089 0.243420 0.238821 0.096 Uiso 1 1 calc R U . . .
C38 C 0.1399(8) 0.2882(5) 0.3518(8) 0.091(5) Uani 1 1 d G . . . .
H38 H 0.069321 0.293364 0.367696 0.109 Uiso 1 1 calc R U . . .
C39 C 0.2504(11) 0.3104(4) 0.4053(5) 0.084(4) Uani 1 1 d G . . . .
H39 H 0.253650 0.330418 0.457010 0.100 Uiso 1 1 calc R U . . .
C40 C 0.3559(7) 0.3027(4) 0.3816(5) 0.066(3) Uani 1 1 d G . . . .
C41 C 0.4638(14) 0.3350(8) 0.4377(9) 0.081(4) Uani 1 1 d . . . . .
C42 C 0.5780(19) 0.3623(12) 0.5721(12) 0.177(9) Uani 1 1 d . U . . .
H42A H 0.650335 0.352780 0.556422 0.265 Uiso 1 1 calc R U . . .
H42B H 0.590018 0.349168 0.629945 0.265 Uiso 1 1 calc R U . . .
H42C H 0.560380 0.410247 0.565818 0.265 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 2.273(4) . ?
Cu1 P1 2.285(3) . ?
Cu1 P2 2.268(3) . ?
Fe1 C5 2.046(7) . ?
Fe1 C1 2.056(7) . ?
Fe1 C2 2.064(7) . ?
Fe1 C3 2.058(7) . ?
Fe1 C4 2.047(7) . ?
Fe1 C9 2.051(6) . ?
Fe1 C8 2.054(7) . ?
Fe1 C7 2.054(6) . ?
Fe1 C6 2.050(6) . ?
Fe1 C10 2.049(6) . ?
S1 C35 1.836(7) . ?
P1 C9 1.824(5) . ?
P1 C11 1.851(5) . ?
P1 C17 1.842(6) . ?
P2 C5 1.812(6) . ?
P2 C23 1.832(6) . ?
P2 C29 1.848(5) . ?
O1 C41 1.249(16) . ?
O2 C41 1.299(15) . ?
O2 C42 1.47(2) . ?
C5 C1 1.4200 . ?
C5 C4 1.4200 . ?
C1 H1 0.9800 . ?
C1 C2 1.4200 . ?
C2 H2 0.9800 . ?
C2 C3 1.4200 . ?
C3 H3 0.9800 . ?
C3 C4 1.4200 . ?
C4 H4 0.9800 . ?
C9 C8 1.4200 . ?
C9 C10 1.4200 . ?
C8 H8 0.9800 . ?
C8 C7 1.4200 . ?
C7 H7 0.9800 . ?
C7 C6 1.4200 . ?
C6 H6 0.9800 . ?
C6 C10 1.4200 . ?
C10 H10 0.9800 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C16 C11 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C24 C25 1.3900 . ?
C23 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C34 H34 0.9300 . ?
C34 C29 1.3900 . ?
C34 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 C41 1.460(17) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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 P1 124.34(12) . . ?
P2 Cu1 S1 118.52(12) . . ?
P2 Cu1 P1 113.50(11) . . ?
C5 Fe1 C1 40.51(12) . . ?
C5 Fe1 C2 67.99(15) . . ?
C5 Fe1 C3 68.09(15) . . ?
C5 Fe1 C4 40.60(12) . . ?
C5 Fe1 C9 115.2(3) . . ?
C5 Fe1 C8 145.9(3) . . ?
C5 Fe1 C7 173.0(3) . . ?
C5 Fe1 C6 133.8(3) . . ?
C5 Fe1 C10 109.9(3) . . ?
C1 Fe1 C2 40.33(12) . . ?
C1 Fe1 C3 67.90(15) . . ?
C3 Fe1 C2 40.30(12) . . ?
C4 Fe1 C1 68.11(14) . . ?
C4 Fe1 C2 67.96(15) . . ?
C4 Fe1 C3 40.47(12) . . ?
C4 Fe1 C9 111.4(3) . . ?
C4 Fe1 C8 115.7(3) . . ?
C4 Fe1 C7 145.3(3) . . ?
C4 Fe1 C6 174.1(3) . . ?
C4 Fe1 C10 135.4(3) . . ?
C9 Fe1 C1 144.7(3) . . ?
C9 Fe1 C2 174.8(3) . . ?
C9 Fe1 C3 136.0(3) . . ?
C9 Fe1 C8 40.47(12) . . ?
C9 Fe1 C7 68.08(15) . . ?
C9 Fe1 C6 68.14(14) . . ?
C8 Fe1 C1 173.3(3) . . ?
C8 Fe1 C2 134.7(3) . . ?
C8 Fe1 C3 111.0(3) . . ?
C8 Fe1 C7 40.45(12) . . ?
C7 Fe1 C1 133.4(3) . . ?
C7 Fe1 C2 109.3(3) . . ?
C7 Fe1 C3 114.4(3) . . ?
C6 Fe1 C1 108.6(2) . . ?
C6 Fe1 C2 113.0(3) . . ?
C6 Fe1 C3 143.8(3) . . ?
C6 Fe1 C8 68.09(14) . . ?
C6 Fe1 C7 40.49(11) . . ?
C10 Fe1 C1 113.5(3) . . ?
C10 Fe1 C2 143.4(3) . . ?
C10 Fe1 C3 175.4(3) . . ?
C10 Fe1 C9 40.53(11) . . ?
C10 Fe1 C8 68.11(14) . . ?
C10 Fe1 C7 68.12(14) . . ?
C10 Fe1 C6 40.54(11) . . ?
C35 S1 Cu1 97.0(3) . . ?
C9 P1 Cu1 113.1(2) . . ?
C9 P1 C11 101.2(3) . . ?
C9 P1 C17 103.9(3) . . ?
C11 P1 Cu1 115.6(2) . . ?
C17 P1 Cu1 118.5(3) . . ?
C17 P1 C11 102.4(3) . . ?
C5 P2 Cu1 113.4(3) . . ?
C5 P2 C23 105.7(3) . . ?
C5 P2 C29 103.0(3) . . ?
C23 P2 Cu1 112.8(3) . . ?
C23 P2 C29 102.9(3) . . ?
C29 P2 Cu1 117.7(2) . . ?
C41 O2 C42 111.5(14) . . ?
P2 C5 Fe1 121.8(4) . . ?
C1 C5 Fe1 70.1(3) . . ?
C1 C5 P2 130.5(5) . . ?
C1 C5 C4 108.0 . . ?
C4 C5 Fe1 69.8(3) . . ?
C4 C5 P2 121.4(5) . . ?
Fe1 C1 H1 126.0 . . ?
C5 C1 Fe1 69.4(3) . . ?
C5 C1 H1 126.0 . . ?
C5 C1 C2 108.0 . . ?
C2 C1 Fe1 70.1(3) . . ?
C2 C1 H1 126.0 . . ?
Fe1 C2 H2 126.0 . . ?
C1 C2 Fe1 69.5(3) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.0 . . ?
C3 C2 Fe1 69.6(3) . . ?
C3 C2 H2 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C2 C3 Fe1 70.0(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.3(3) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C5 C4 Fe1 69.6(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 Fe1 70.2(3) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 H4 126.0 . . ?
P1 C9 Fe1 124.5(3) . . ?
C8 C9 Fe1 69.9(3) . . ?
C8 C9 P1 130.0(4) . . ?
C8 C9 C10 108.0 . . ?
C10 C9 Fe1 69.6(2) . . ?
C10 C9 P1 122.0(4) . . ?
Fe1 C8 H8 126.0 . . ?
C9 C8 Fe1 69.6(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 Fe1 69.8(2) . . ?
C7 C8 C9 108.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C8 C7 Fe1 69.8(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 Fe1 69.6(2) . . ?
C6 C7 C8 108.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C7 C6 Fe1 69.9(2) . . ?
C7 C6 H6 126.0 . . ?
C7 C6 C10 108.0 . . ?
C10 C6 Fe1 69.7(2) . . ?
C10 C6 H6 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C9 C10 Fe1 69.8(2) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 Fe1 69.8(2) . . ?
C6 C10 C9 108.0 . . ?
C6 C10 H10 126.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C11 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C16 C11 P1 117.6(4) . . ?
C12 C11 P1 122.4(4) . . ?
C12 C11 C16 120.0 . . ?
C18 C17 P1 124.2(5) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 P1 115.8(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C23 P2 117.4(5) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 P2 122.6(5) . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C29 C34 H34 120.0 . . ?
C29 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C29 P2 117.5(4) . . ?
C30 C29 P2 122.5(4) . . ?
C30 C29 C34 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C36 C35 S1 117.2(6) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 S1 122.7(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C41 124.3(9) . . ?
C39 C40 C35 120.0 . . ?
C39 C40 C41 115.3(9) . . ?
O1 C41 O2 122.1(15) . . ?
O1 C41 C40 125.0(13) . . ?
O2 C41 C40 112.9(14) . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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 C36 115.8(4) . . . . ?
Cu1 S1 C35 C40 -60.9(4) . . . . ?
Cu1 P1 C9 Fe1 -34.1(5) . . . . ?
Cu1 P1 C9 C8 -125.9(4) . . . . ?
Cu1 P1 C9 C10 51.9(5) . . . . ?
Cu1 P1 C11 C16 20.7(4) . . . . ?
Cu1 P1 C11 C12 -161.9(3) . . . . ?
Cu1 P1 C17 C18 175.5(4) . . . . ?
Cu1 P1 C17 C22 -5.6(5) . . . . ?
Cu1 P2 C5 Fe1 -43.2(5) . . . . ?
Cu1 P2 C5 C1 -133.5(5) . . . . ?
Cu1 P2 C5 C4 41.1(5) . . . . ?
Cu1 P2 C23 C24 3.9(4) . . . . ?
Cu1 P2 C23 C28 -176.1(3) . . . . ?
Cu1 P2 C29 C34 32.2(4) . . . . ?
Cu1 P2 C29 C30 -147.7(3) . . . . ?
Fe1 C5 C1 C2 59.7(3) . . . . ?
Fe1 C5 C4 C3 -60.0(3) . . . . ?
Fe1 C1 C2 C3 59.2(3) . . . . ?
Fe1 C2 C3 C4 59.2(3) . . . . ?
Fe1 C3 C4 C5 59.6(3) . . . . ?
Fe1 C9 C8 C7 59.4(2) . . . . ?
Fe1 C9 C10 C6 -59.6(2) . . . . ?
Fe1 C8 C7 C6 59.4(2) . . . . ?
Fe1 C7 C6 C10 59.5(2) . . . . ?
Fe1 C6 C10 C9 59.6(2) . . . . ?
S1 C35 C36 C37 -176.8(6) . . . . ?
S1 C35 C40 C39 176.6(6) . . . . ?
S1 C35 C40 C41 4.3(10) . . . . ?
P1 C9 C8 Fe1 118.7(5) . . . . ?
P1 C9 C8 C7 178.1(6) . . . . ?
P1 C9 C10 Fe1 -118.7(4) . . . . ?
P1 C9 C10 C6 -178.3(5) . . . . ?
P1 C17 C18 C19 178.8(6) . . . . ?
P1 C17 C22 C21 -178.9(5) . . . . ?
P2 C5 C1 Fe1 115.4(5) . . . . ?
P2 C5 C1 C2 175.1(6) . . . . ?
P2 C5 C4 Fe1 -115.7(5) . . . . ?
P2 C5 C4 C3 -175.7(6) . . . . ?
P2 C23 C28 C27 -180.0(5) . . . . ?
P2 C29 C30 C31 179.9(5) . . . . ?
C5 P2 C23 C24 -120.5(4) . . . . ?
C5 P2 C23 C28 59.5(5) . . . . ?
C5 P2 C29 C34 157.8(4) . . . . ?
C5 P2 C29 C30 -22.1(5) . . . . ?
C5 C1 C2 Fe1 -59.2(3) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C1 C5 C4 Fe1 60.0(3) . . . . ?
C1 C5 C4 C3 0.0 . . . . ?
C1 C2 C3 Fe1 -59.2(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 Fe1 -59.6(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C4 C5 C1 Fe1 -59.7(3) . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C9 P1 C11 C16 143.3(4) . . . . ?
C9 P1 C11 C12 -39.4(4) . . . . ?
C9 P1 C17 C18 49.1(6) . . . . ?
C9 P1 C17 C22 -132.0(5) . . . . ?
C9 C8 C7 Fe1 -59.4(2) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C9 C10 Fe1 59.6(2) . . . . ?
C8 C9 C10 C6 0.0 . . . . ?
C8 C7 C6 Fe1 -59.5(2) . . . . ?
C8 C7 C6 C10 0.0 . . . . ?
C7 C6 C10 Fe1 -59.6(2) . . . . ?
C7 C6 C10 C9 0.0 . . . . ?
C10 C9 C8 Fe1 -59.4(2) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C16 C11 P1 177.4(5) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 P1 -177.3(5) . . . . ?
C13 C12 C11 C16 0.0 . . . . ?
C11 P1 C9 Fe1 -158.4(4) . . . . ?
C11 P1 C9 C8 109.8(5) . . . . ?
C11 P1 C9 C10 -72.3(5) . . . . ?
C11 P1 C17 C18 -56.0(5) . . . . ?
C11 P1 C17 C22 122.9(5) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C17 P1 C9 Fe1 95.7(5) . . . . ?
C17 P1 C9 C8 3.9(6) . . . . ?
C17 P1 C9 C10 -178.2(4) . . . . ?
C17 P1 C11 C16 -109.6(4) . . . . ?
C17 P1 C11 C12 67.7(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C23 P2 C5 Fe1 80.8(5) . . . . ?
C23 P2 C5 C1 -9.4(6) . . . . ?
C23 P2 C5 C4 165.2(4) . . . . ?
C23 P2 C29 C34 -92.5(4) . . . . ?
C23 P2 C29 C30 87.6(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C25 C24 C23 P2 180.0(5) . . . . ?
C25 C24 C23 C28 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 P2 C5 Fe1 -171.6(4) . . . . ?
C29 P2 C5 C1 98.2(5) . . . . ?
C29 P2 C5 C4 -87.2(5) . . . . ?
C29 P2 C23 C24 131.8(4) . . . . ?
C29 P2 C23 C28 -48.2(5) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C33 C34 C29 P2 -179.9(5) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C40 C41 O1 41.1(17) . . . . ?
C35 C40 C41 O2 -142.0(9) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C36 C35 C40 C41 -172.3(10) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C38 C39 C40 C41 173.0(9) . . . . ?
C39 C40 C41 O1 -131.5(13) . . . . ?
C39 C40 C41 O2 45.4(13) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C42 O2 C41 O1 3(2) . . . . ?
C42 O2 C41 C40 -174.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc24bmlq
_database_code_depnum_ccdc_archive 'CCDC 1976423'
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: This is because some of the reflections were effected by the beamstop as unit cell was quit large, changing the setting of the beamstop/detector was not helpful.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H62 Cu2 O4 P4 S2'
_chemical_formula_weight         1258.25

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   21.0124(11)
_cell_length_b                   23.7750(11)
_cell_length_c                   12.1359(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6062.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3511
_cell_measurement_theta_min      3.7460
_cell_measurement_theta_max      28.6320

_exptl_crystal_description       block-shape
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.925
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13419
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.466
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5328
_reflns_number_gt                4066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CryisAlis pro'
_computing_cell_refinement       'CryisAlis pro'
_computing_data_reduction        'CryisAlis pro'
_computing_structure_solution    'SHELXT (Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+5.5929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5328
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.01842(2) 0.26276(2) 0.13777(3) 0.03333(12) Uani 1 1 d . . . . .
S3 S 0.08596(3) 0.26833(3) 0.29347(6) 0.03269(18) Uani 1 1 d . . . . .
P2 P 0.04319(4) 0.31390(3) -0.01579(6) 0.03369(19) Uani 1 1 d . . . . .
P1 P 0.04558(4) 0.18061(3) 0.04863(7) 0.0359(2) Uani 1 1 d . . . . .
C27 C 0.11607(14) 0.33788(12) 0.3048(2) 0.0309(7) Uani 1 1 d . . . . .
C21 C 0.11751(14) 0.35344(12) -0.0246(2) 0.0345(7) Uani 1 1 d . . . . .
O1 O 0.21633(11) 0.28477(11) 0.1612(2) 0.0602(7) Uani 1 1 d . . . . .
C15 C -0.01635(15) 0.36040(13) -0.0770(2) 0.0370(7) Uani 1 1 d . . . . .
C25 C 0.18104(19) 0.43091(14) 0.0404(3) 0.0555(10) Uani 1 1 d . . . . .
H25 H 0.185192 0.462725 0.084455 0.067 Uiso 1 1 calc R U . . .
C32 C 0.18198(14) 0.34727(12) 0.2955(2) 0.0365(7) Uani 1 1 d . . . . .
C6 C -0.07554(16) 0.16027(15) -0.0301(3) 0.0550(10) Uani 1 1 d . . . . .
H6 H -0.084429 0.195270 0.000483 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1035(2) 0.43649(14) 0.3491(3) 0.0526(10) Uani 1 1 d . . . . .
H29 H 0.076930 0.466633 0.365341 0.063 Uiso 1 1 calc R U . . .
C28 C 0.07760(16) 0.38379(12) 0.3301(2) 0.0396(8) Uani 1 1 d . . . . .
H28 H 0.033750 0.378992 0.334426 0.048 Uiso 1 1 calc R U . . .
C26 C 0.12549(16) 0.40033(13) 0.0434(3) 0.0446(8) Uani 1 1 d . . . . .
H26 H 0.092991 0.410946 0.091099 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1683(2) 0.44458(15) 0.3439(3) 0.0584(10) Uani 1 1 d . . . . .
H30 H 0.185716 0.479783 0.358350 0.070 Uiso 1 1 calc R U . . .
C8 C 0.15311(17) 0.10769(15) 0.0484(4) 0.0609(10) Uani 1 1 d . . . . .
H8 H 0.159817 0.118234 -0.024509 0.073 Uiso 1 1 calc R U . . .
C23 C 0.22410(17) 0.36797(15) -0.0904(3) 0.0595(10) Uani 1 1 d . . . . .
H23 H 0.258050 0.356317 -0.133944 0.071 Uiso 1 1 calc R U . . .
O O 0.26931(14) 0.28527(14) 0.3176(3) 0.1021(11) Uani 1 1 d . . . . .
C1 C -0.01558(15) 0.13712(13) -0.0161(3) 0.0428(8) Uani 1 1 d . . . . .
C22 C 0.16801(15) 0.33764(14) -0.0908(3) 0.0473(9) Uani 1 1 d . . . . .
H22 H 0.164175 0.306268 -0.136107 0.057 Uiso 1 1 calc R U . . .
C33 C 0.22648(16) 0.30203(14) 0.2627(3) 0.0461(8) Uani 1 1 d . . . . .
C34 C 0.2544(2) 0.23876(17) 0.1215(4) 0.0817(14) Uani 1 1 d . . . . .
H34A H 0.248041 0.234490 0.043612 0.122 Uiso 1 1 calc R U . . .
H34B H 0.241984 0.204772 0.158447 0.122 Uiso 1 1 calc R U . . .
H34C H 0.298465 0.246297 0.135967 0.122 Uiso 1 1 calc R U . . .
C16 C -0.07804(16) 0.34015(14) -0.0863(3) 0.0496(9) Uani 1 1 d . . . . .
H16 H -0.086970 0.303406 -0.065088 0.060 Uiso 1 1 calc R U . . .
C7 C 0.10175(15) 0.13001(12) 0.1059(3) 0.0411(8) Uani 1 1 d . . . . .
C12 C 0.09373(17) 0.11404(14) 0.2142(3) 0.0537(9) Uani 1 1 d . . . . .
H12 H 0.060565 0.129384 0.255079 0.064 Uiso 1 1 calc R U . . .
C17 C -0.12644(17) 0.37369(16) -0.1267(3) 0.0616(11) Uani 1 1 d . . . . .
H17 H -0.167241 0.359025 -0.134217 0.074 Uiso 1 1 calc R U . . .
C31 C 0.20676(18) 0.40027(15) 0.3174(3) 0.0519(9) Uani 1 1 d . . . . .
H31 H 0.250546 0.405723 0.313857 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1344(2) 0.07543(17) 0.2631(4) 0.0693(12) Uani 1 1 d . . . . .
H11 H 0.127610 0.064047 0.335479 0.083 Uiso 1 1 calc R U . . .
C20 C -0.00567(17) 0.41579(15) -0.1053(3) 0.0536(9) Uani 1 1 d . . . . .
H20 H 0.034996 0.430831 -0.098494 0.064 Uiso 1 1 calc R U . . .
C2 C -0.0048(2) 0.08380(16) -0.0574(4) 0.0764(13) Uani 1 1 d . . . . .
H2 H 0.034653 0.066761 -0.047406 0.092 Uiso 1 1 calc R U . . .
C3 C -0.0527(3) 0.05557(19) -0.1137(5) 0.0993(18) Uani 1 1 d . . . . .
H3 H -0.045325 0.019466 -0.140308 0.119 Uiso 1 1 calc R U . . .
C18 C -0.11472(19) 0.42821(17) -0.1556(3) 0.0598(10) Uani 1 1 d . . . . .
H18 H -0.147332 0.450649 -0.183011 0.072 Uiso 1 1 calc R U . . .
C19 C -0.05506(19) 0.44942(16) -0.1441(3) 0.0640(11) Uani 1 1 d . . . . .
H19 H -0.047148 0.486779 -0.162223 0.077 Uiso 1 1 calc R U . . .
C13 C 0.08714(15) 0.20758(13) -0.0748(3) 0.0432(8) Uani 1 1 d . . . . .
H13A H 0.130297 0.218240 -0.055655 0.052 Uiso 1 1 calc R U . . .
H13B H 0.089210 0.178371 -0.130538 0.052 Uiso 1 1 calc R U . . .
C5 C -0.12228(19) 0.13253(18) -0.0882(4) 0.0755(13) Uani 1 1 d . . . . .
H5 H -0.161808 0.149279 -0.098875 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1846(2) 0.05412(16) 0.2040(4) 0.0721(13) Uani 1 1 d . . . . .
H10 H 0.212197 0.028551 0.236902 0.087 Uiso 1 1 calc R U . . .
C24 C 0.23002(18) 0.41513(16) -0.0262(3) 0.0580(10) Uani 1 1 d . . . . .
H24 H 0.267277 0.436228 -0.028205 0.070 Uiso 1 1 calc R U . . .
C14 C 0.05159(15) 0.25847(12) -0.1204(2) 0.0393(7) Uani 1 1 d . . . . .
H14A H 0.009719 0.246869 -0.145182 0.047 Uiso 1 1 calc R U . . .
H14B H 0.074494 0.273313 -0.183371 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1943(2) 0.07016(17) 0.0977(4) 0.0738(13) Uani 1 1 d . . . . .
H9 H 0.228620 0.055835 0.058316 0.089 Uiso 1 1 calc R U . . .
C4 C -0.1102(2) 0.0803(2) -0.1302(4) 0.0884(15) Uani 1 1 d . . . . .
H4 H -0.141496 0.061584 -0.170192 0.106 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 P2 2.2852(8) . ?
Cu1 P1 2.3045(8) . ?
Cu1 S3 2.3503(8) 4 ?
Cu1 S3 2.3670(8) . ?
Cu1 Cu1 2.8318(7) 4 ?
S3 C27 1.776(3) . ?
P2 C21 1.826(3) . ?
P2 C15 1.827(3) . ?
P2 C14 1.838(3) . ?
P1 C7 1.823(3) . ?
P1 C1 1.827(3) . ?
P1 C13 1.849(3) . ?
C27 C28 1.393(4) . ?
C27 C32 1.407(4) . ?
C21 C22 1.383(4) . ?
C21 C26 1.398(4) . ?
O1 C33 1.316(4) . ?
O1 C34 1.438(4) . ?
C15 C20 1.379(4) . ?
C15 C16 1.387(4) . ?
C25 C24 1.362(5) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C32 C31 1.389(4) . ?
C32 C33 1.480(4) . ?
C6 C5 1.378(5) . ?
C6 C1 1.385(4) . ?
C6 H6 0.9300 . ?
C29 C30 1.377(5) . ?
C29 C28 1.385(4) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C26 H26 0.9300 . ?
C30 C31 1.366(5) . ?
C30 H30 0.9300 . ?
C8 C9 1.379(5) . ?
C8 C7 1.390(5) . ?
C8 H8 0.9300 . ?
C23 C24 1.371(5) . ?
C23 C22 1.382(4) . ?
C23 H23 0.9300 . ?
O C33 1.188(4) . ?
C1 C2 1.382(4) . ?
C22 H22 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9300 . ?
C7 C12 1.379(5) . ?
C12 C11 1.387(5) . ?
C12 H12 0.9300 . ?
C17 C18 1.365(5) . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?
C11 C10 1.373(6) . ?
C11 H11 0.9300 . ?
C20 C19 1.392(5) . ?
C20 H20 0.9300 . ?
C2 C3 1.390(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(6) . ?
C3 H3 0.9300 . ?
C18 C19 1.358(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 C4 1.366(6) . ?
C5 H5 0.9300 . ?
C10 C9 1.361(6) . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 H9 0.9300 . ?
C4 H4 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
P2 Cu1 P1 90.67(3) . . ?
P2 Cu1 S3 118.17(3) . 4 ?
P1 Cu1 S3 116.46(3) . 4 ?
P2 Cu1 S3 118.99(3) . . ?
P1 Cu1 S3 105.88(3) . . ?
S3 Cu1 S3 105.84(3) 4 . ?
P2 Cu1 Cu1 147.86(2) . 4 ?
P1 Cu1 Cu1 121.28(2) . 4 ?
S3 Cu1 Cu1 53.38(2) 4 4 ?
S3 Cu1 Cu1 52.84(2) . 4 ?
C27 S3 Cu1 110.94(10) . 4 ?
C27 S3 Cu1 109.12(10) . . ?
Cu1 S3 Cu1 73.78(3) 4 . ?
C21 P2 C15 104.48(14) . . ?
C21 P2 C14 104.26(14) . . ?
C15 P2 C14 102.65(14) . . ?
C21 P2 Cu1 121.11(10) . . ?
C15 P2 Cu1 119.83(10) . . ?
C14 P2 Cu1 101.74(10) . . ?
C7 P1 C1 104.24(14) . . ?
C7 P1 C13 103.40(15) . . ?
C1 P1 C13 100.36(15) . . ?
C7 P1 Cu1 122.74(11) . . ?
C1 P1 Cu1 120.49(11) . . ?
C13 P1 Cu1 101.74(10) . . ?
C28 C27 C32 117.7(3) . . ?
C28 C27 S3 122.7(2) . . ?
C32 C27 S3 119.5(2) . . ?
C22 C21 C26 117.9(3) . . ?
C22 C21 P2 123.4(2) . . ?
C26 C21 P2 118.6(2) . . ?
C33 O1 C34 117.4(3) . . ?
C20 C15 C16 117.6(3) . . ?
C20 C15 P2 124.6(3) . . ?
C16 C15 P2 117.6(2) . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C31 C32 C27 119.8(3) . . ?
C31 C32 C33 118.3(3) . . ?
C27 C32 C33 121.9(3) . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 P1 124.0(3) . . ?
C6 C1 P1 117.9(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O C33 O1 122.9(4) . . ?
O C33 C32 124.9(4) . . ?
O1 C33 C32 112.1(3) . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 P1 117.8(3) . . ?
C8 C7 P1 124.3(3) . . ?
C7 C12 C11 121.0(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C14 C13 P1 109.7(2) . . ?
C14 C13 H13A 109.7 . . ?
P1 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
P1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C13 C14 P2 111.5(2) . . ?
C13 C14 H14A 109.3 . . ?
P2 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
P2 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?

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 S3 C27 C28 -12.0(3) 4 . . . ?
Cu1 S3 C27 C28 67.4(3) . . . . ?
Cu1 S3 C27 C32 163.6(2) 4 . . . ?
Cu1 S3 C27 C32 -117.0(2) . . . . ?
C15 P2 C21 C22 -113.0(3) . . . . ?
C14 P2 C21 C22 -5.6(3) . . . . ?
Cu1 P2 C21 C22 107.9(3) . . . . ?
C15 P2 C21 C26 70.8(3) . . . . ?
C14 P2 C21 C26 178.2(2) . . . . ?
Cu1 P2 C21 C26 -68.3(3) . . . . ?
C21 P2 C15 C20 -9.0(3) . . . . ?
C14 P2 C15 C20 -117.6(3) . . . . ?
Cu1 P2 C15 C20 130.7(3) . . . . ?
C21 P2 C15 C16 177.1(2) . . . . ?
C14 P2 C15 C16 68.5(3) . . . . ?
Cu1 P2 C15 C16 -43.2(3) . . . . ?
C28 C27 C32 C31 3.5(4) . . . . ?
S3 C27 C32 C31 -172.3(2) . . . . ?
C28 C27 C32 C33 -176.5(3) . . . . ?
S3 C27 C32 C33 7.8(4) . . . . ?
C30 C29 C28 C27 -0.4(5) . . . . ?
C32 C27 C28 C29 -2.0(4) . . . . ?
S3 C27 C28 C29 173.5(2) . . . . ?
C24 C25 C26 C21 -2.1(5) . . . . ?
C22 C21 C26 C25 2.8(5) . . . . ?
P2 C21 C26 C25 179.2(3) . . . . ?
C28 C29 C30 C31 1.5(5) . . . . ?
C5 C6 C1 C2 -3.4(6) . . . . ?
C5 C6 C1 P1 173.2(3) . . . . ?
C7 P1 C1 C2 -27.7(4) . . . . ?
C13 P1 C1 C2 79.1(4) . . . . ?
Cu1 P1 C1 C2 -170.5(3) . . . . ?
C7 P1 C1 C6 156.0(3) . . . . ?
C13 P1 C1 C6 -97.2(3) . . . . ?
Cu1 P1 C1 C6 13.2(3) . . . . ?
C24 C23 C22 C21 -1.6(5) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
P2 C21 C22 C23 -177.2(3) . . . . ?
C34 O1 C33 O 7.8(5) . . . . ?
C34 O1 C33 C32 -176.8(3) . . . . ?
C31 C32 C33 O 60.3(5) . . . . ?
C27 C32 C33 O -119.7(4) . . . . ?
C31 C32 C33 O1 -114.9(3) . . . . ?
C27 C32 C33 O1 65.0(4) . . . . ?
C20 C15 C16 C17 2.5(5) . . . . ?
P2 C15 C16 C17 176.8(3) . . . . ?
C9 C8 C7 C12 0.8(5) . . . . ?
C9 C8 C7 P1 179.0(3) . . . . ?
C1 P1 C7 C12 -93.6(3) . . . . ?
C13 P1 C7 C12 161.9(3) . . . . ?
Cu1 P1 C7 C12 48.2(3) . . . . ?
C1 P1 C7 C8 88.3(3) . . . . ?
C13 P1 C7 C8 -16.3(3) . . . . ?
Cu1 P1 C7 C8 -130.0(3) . . . . ?
C8 C7 C12 C11 -2.2(5) . . . . ?
P1 C7 C12 C11 179.6(3) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C27 C32 C31 C30 -2.5(5) . . . . ?
C33 C32 C31 C30 177.4(3) . . . . ?
C7 C12 C11 C10 2.1(6) . . . . ?
C16 C15 C20 C19 -1.3(5) . . . . ?
P2 C15 C20 C19 -175.2(3) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
P1 C1 C2 C3 -174.5(4) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C15 C20 C19 C18 -0.6(6) . . . . ?
C7 P1 C13 C14 -169.5(2) . . . . ?
C1 P1 C13 C14 83.1(2) . . . . ?
Cu1 P1 C13 C14 -41.3(2) . . . . ?
C1 C6 C5 C4 2.2(7) . . . . ?
C12 C11 C10 C9 -0.7(6) . . . . ?
C26 C25 C24 C23 -0.5(6) . . . . ?
C22 C23 C24 C25 2.4(6) . . . . ?
P1 C13 C14 P2 56.8(3) . . . . ?
C21 P2 C14 C13 85.0(2) . . . . ?
C15 P2 C14 C13 -166.3(2) . . . . ?
Cu1 P2 C14 C13 -41.7(2) . . . . ?
C11 C10 C9 C8 -0.6(6) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C6 C5 C4 C3 0.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 O 0.93 2.65 3.393(5) 137.7 2_554 yes
C13 H13A O 0.97 2.61 3.291(4) 127.2 2_554 yes

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.056

