# 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
_database_code_depnum_ccdc_archive 'CCDC 2170595'
loop_
_audit_author_name
_audit_author_address
'Krishna Kumar'
;Banaras Hindu University India
India
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C41 H33 Cu O2 P2 S)'
_chemical_formula_sum            'C20.50 H16.50 Cu0.50 O P S0.50'
_chemical_formula_weight         357.61
_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'
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      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                   10.1599(8)
_cell_length_b                   12.7943(11)
_cell_length_c                   13.7766(11)
_cell_angle_alpha                86.345(3)
_cell_angle_beta                 77.196(3)
_cell_angle_gamma                74.115(3)
_cell_volume                     1679.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.309
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.7573.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33224
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7157
_reflns_number_total             8345
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.096
_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)+(0.0239P)²+1.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
;
_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 0.59411(3) 0.33059(2) 0.73778(2) 0.01169(7) Uani 1 1 d . . . . .
S1 S 0.37976(6) 0.29566(5) 0.80336(4) 0.01823(12) Uani 1 1 d . . . . .
P1 P 0.62003(5) 0.49727(4) 0.75548(4) 0.01158(11) Uani 1 1 d . . . . .
P2 P 0.74930(5) 0.19300(4) 0.64312(4) 0.01108(11) Uani 1 1 d . . . . .
O1 O 0.58679(18) 0.21163(17) 0.89110(13) 0.0304(4) Uani 1 1 d . . . . .
O2 O 0.4407(2) 0.11309(16) 1.04311(13) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.3745(2) 0.56008(19) 0.89865(16) 0.0181(4) Uani 1 1 d . . . . .
H1 H 0.384819 0.485851 0.907832 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2615(2) 0.6338(2) 0.95593(17) 0.0235(5) Uani 1 1 d . . . . .
H2 H 0.195722 0.608815 1.002782 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2466(3) 0.7439(2) 0.94352(17) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.171257 0.792948 0.982412 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3436(3) 0.78173(19) 0.87328(18) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.333315 0.856035 0.865000 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4556(2) 0.70870(19) 0.81550(17) 0.0207(5) Uani 1 1 d . . . . .
H5 H 0.520478 0.734181 0.768230 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4720(2) 0.59707(17) 0.82766(15) 0.0138(4) Uani 1 1 d . . . . .
C7 C 0.6556(2) 0.56399(16) 0.63455(15) 0.0121(4) Uani 1 1 d . . . . .
C8 C 0.5509(2) 0.58999(18) 0.57920(16) 0.0161(4) Uani 1 1 d . . . . .
H8 H 0.462691 0.580732 0.607156 0.019 Uiso 1 1 calc R U . . .
C9 C 0.5781(2) 0.62948(18) 0.48291(16) 0.0184(4) Uani 1 1 d . . . . .
H9 H 0.507973 0.646536 0.446536 0.022 Uiso 1 1 calc R U . . .
C10 C 0.7097(2) 0.64377(18) 0.44029(16) 0.0188(5) Uani 1 1 d . . . . .
H10 H 0.727805 0.669725 0.375444 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8132(2) 0.61919(18) 0.49483(17) 0.0176(4) Uani 1 1 d . . . . .
H11 H 0.900996 0.629192 0.466690 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7870(2) 0.57955(17) 0.59160(16) 0.0140(4) Uani 1 1 d . . . . .
H12 H 0.857164 0.563352 0.627851 0.017 Uiso 1 1 calc R U . . .
C13 C 0.7713(2) 0.49865(17) 0.80563(15) 0.0135(4) Uani 1 1 d . . . . .
C14 C 0.7800(3) 0.58308(19) 0.86002(18) 0.0217(5) Uani 1 1 d . . . . .
H14 H 0.702570 0.642428 0.877344 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9041(3) 0.5793(2) 0.8888(2) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.909219 0.636422 0.925062 0.033 Uiso 1 1 calc R U . . .
C16 C 1.0203(2) 0.4911(2) 0.86376(17) 0.0213(5) Uani 1 1 d . . . . .
H16 H 1.103099 0.489237 0.882869 0.026 Uiso 1 1 calc R U . . .
C17 C 1.0124(2) 0.40616(19) 0.81049(16) 0.0181(4) Uani 1 1 d . . . . .
H17 H 1.089896 0.346770 0.793612 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8881(2) 0.40967(18) 0.78207(16) 0.0154(4) Uani 1 1 d . . . . .
H18 H 0.882844 0.351840 0.746844 0.018 Uiso 1 1 calc R U . . .
C19 C 0.4630(2) 0.21986(19) 0.89171(16) 0.0183(5) Uani 1 1 d . . . . .
C20 C 0.3771(3) 0.16863(19) 0.97019(16) 0.0210(5) Uani 1 1 d . . . . .
C21 C 0.3411(4) 0.0750(2) 1.1070(2) 0.0419(8) Uani 1 1 d . . . . .
H21 H 0.355551 0.033935 1.163751 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2198(3) 0.1046(2) 1.0770(2) 0.0400(7) Uani 1 1 d . . . . .
H22 H 0.136839 0.088169 1.108362 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2415(3) 0.1663(2) 0.98741(19) 0.0264(5) Uani 1 1 d . . . . .
H23 H 0.176164 0.198176 0.949077 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7044(2) 0.06450(17) 0.64252(15) 0.0128(4) Uani 1 1 d . . . . .
C25 C 0.5687(2) 0.06625(18) 0.63456(17) 0.0173(4) Uani 1 1 d . . . . .
H25 H 0.500645 0.132136 0.636323 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5355(2) -0.03010(19) 0.62407(17) 0.0192(5) Uani 1 1 d . . . . .
H26 H 0.445487 -0.028387 0.618155 0.023 Uiso 1 1 calc R U . . .
C27 C 0.6354(2) -0.12872(18) 0.62234(16) 0.0172(4) Uani 1 1 d . . . . .
H27 H 0.613123 -0.192871 0.613754 0.021 Uiso 1 1 calc R U . . .
C28 C 0.7687(2) -0.13181(17) 0.63341(16) 0.0163(4) Uani 1 1 d . . . . .
H28 H 0.834849 -0.198191 0.634803 0.020 Uiso 1 1 calc R U . . .
C29 C 0.8032(2) -0.03575(17) 0.64240(15) 0.0148(4) Uani 1 1 d . . . . .
H29 H 0.893372 -0.038174 0.648437 0.018 Uiso 1 1 calc R U . . .
C30 C 0.9165(2) 0.15150(16) 0.68282(16) 0.0126(4) Uani 1 1 d . . . . .
C31 C 0.9148(2) 0.12315(18) 0.78282(16) 0.0155(4) Uani 1 1 d . . . . .
H31 H 0.830704 0.122687 0.826322 0.019 Uiso 1 1 calc R U . . .
C32 C 1.0385(2) 0.09570(19) 0.81724(17) 0.0187(5) Uani 1 1 d . . . . .
H32 H 1.036868 0.076153 0.883597 0.022 Uiso 1 1 calc R U . . .
C33 C 1.1650(2) 0.09724(18) 0.75311(17) 0.0180(4) Uani 1 1 d . . . . .
H33 H 1.247635 0.079228 0.776436 0.022 Uiso 1 1 calc R U . . .
C34 C 1.1666(2) 0.12575(18) 0.65463(17) 0.0171(4) Uani 1 1 d . . . . .
H34 H 1.250543 0.127710 0.611681 0.021 Uiso 1 1 calc R U . . .
C35 C 1.0437(2) 0.15159(17) 0.61905(16) 0.0150(4) Uani 1 1 d . . . . .
H35 H 1.046448 0.169046 0.552188 0.018 Uiso 1 1 calc R U . . .
C36 C 0.7956(2) 0.22243(17) 0.51008(15) 0.0129(4) Uani 1 1 d . . . . .
C37 C 0.8016(2) 0.15069(18) 0.43581(16) 0.0171(4) Uani 1 1 d . . . . .
H37 H 0.785278 0.083238 0.453465 0.021 Uiso 1 1 calc R U . . .
C38 C 0.8315(2) 0.17906(19) 0.33611(16) 0.0200(5) Uani 1 1 d . . . . .
H38 H 0.834504 0.130794 0.287468 0.024 Uiso 1 1 calc R U . . .
C39 C 0.8571(2) 0.27888(19) 0.30857(17) 0.0207(5) Uani 1 1 d . . . . .
H39 H 0.876621 0.297917 0.241669 0.025 Uiso 1 1 calc R U . . .
C40 C 0.8532(2) 0.35046(19) 0.38165(17) 0.0187(5) Uani 1 1 d . . . . .
H40 H 0.872412 0.416891 0.363500 0.022 Uiso 1 1 calc R U . . .
C41 C 0.8209(2) 0.32313(18) 0.48146(16) 0.0159(4) Uani 1 1 d . . . . .
H41 H 0.815889 0.372337 0.529870 0.019 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 2.3169(6) . ?
Cu1 P1 2.2535(6) . ?
Cu1 P2 2.2688(6) . ?
Cu1 O1 2.5231(18) . ?
S1 C19 1.730(2) . ?
P1 C6 1.824(2) . ?
P1 C7 1.832(2) . ?
P1 C13 1.824(2) . ?
P2 C24 1.824(2) . ?
P2 C30 1.829(2) . ?
P2 C36 1.830(2) . ?
O1 C19 1.231(3) . ?
O2 C20 1.370(3) . ?
O2 C21 1.363(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(3) . ?
C1 C6 1.390(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.397(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 C18 1.395(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.472(3) . ?
C20 C23 1.353(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.336(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.430(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.401(3) . ?
C24 C29 1.396(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(3) . ?
C30 C35 1.393(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.398(3) . ?
C36 C41 1.397(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(3) . ?
C41 H41 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
S1 Cu1 O1 64.85(4) . . ?
P1 Cu1 S1 119.35(2) . . ?
P1 Cu1 P2 126.74(2) . . ?
P1 Cu1 O1 116.32(5) . . ?
P2 Cu1 S1 113.40(2) . . ?
P2 Cu1 O1 91.64(5) . . ?
C19 S1 Cu1 85.10(8) . . ?
C6 P1 Cu1 117.77(7) . . ?
C6 P1 C7 103.52(9) . . ?
C7 P1 Cu1 111.17(7) . . ?
C13 P1 Cu1 114.84(7) . . ?
C13 P1 C6 105.79(10) . . ?
C13 P1 C7 102.03(9) . . ?
C24 P2 Cu1 118.31(7) . . ?
C24 P2 C30 102.47(10) . . ?
C24 P2 C36 102.13(9) . . ?
C30 P2 Cu1 111.71(7) . . ?
C30 P2 C36 104.77(9) . . ?
C36 P2 Cu1 115.74(7) . . ?
C19 O1 Cu1 88.11(14) . . ?
C21 O2 C20 106.0(2) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 P1 118.56(17) . . ?
C1 C6 C5 119.2(2) . . ?
C5 C6 P1 122.23(16) . . ?
C8 C7 P1 118.17(15) . . ?
C12 C7 P1 122.52(16) . . ?
C12 C7 C8 118.98(19) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 124.84(17) . . ?
C14 C13 C18 118.8(2) . . ?
C18 C13 P1 116.30(16) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
O1 C19 S1 121.94(18) . . ?
O1 C19 C20 121.3(2) . . ?
C20 C19 S1 116.67(17) . . ?
O2 C20 C19 116.9(2) . . ?
C23 C20 O2 110.7(2) . . ?
C23 C20 C19 132.5(2) . . ?
O2 C21 H21 124.6 . . ?
C22 C21 O2 110.7(3) . . ?
C22 C21 H21 124.6 . . ?
C21 C22 H22 126.5 . . ?
C21 C22 C23 107.1(2) . . ?
C23 C22 H22 126.5 . . ?
C20 C23 C22 105.5(3) . . ?
C20 C23 H23 127.3 . . ?
C22 C23 H23 127.3 . . ?
C25 C24 P2 118.94(16) . . ?
C29 C24 P2 122.24(16) . . ?
C29 C24 C25 118.66(19) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 P2 118.17(15) . . ?
C35 C30 P2 122.87(16) . . ?
C35 C30 C31 118.90(19) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.5(2) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 P2 123.10(16) . . ?
C41 C36 P2 118.38(16) . . ?
C41 C36 C37 118.46(19) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(2) . . ?
C40 C41 H41 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
Cu1 S1 C19 O1 0.5(2) . . . . ?
Cu1 S1 C19 C20 178.32(17) . . . . ?
Cu1 P1 C6 C1 24.6(2) . . . . ?
Cu1 P1 C6 C5 -156.95(17) . . . . ?
Cu1 P1 C7 C8 65.09(17) . . . . ?
Cu1 P1 C7 C12 -108.23(17) . . . . ?
Cu1 P1 C13 C14 -152.13(17) . . . . ?
Cu1 P1 C13 C18 31.33(18) . . . . ?
Cu1 P2 C24 C25 44.22(19) . . . . ?
Cu1 P2 C24 C29 -140.55(15) . . . . ?
Cu1 P2 C30 C31 54.09(18) . . . . ?
Cu1 P2 C30 C35 -123.00(17) . . . . ?
Cu1 P2 C36 C37 -134.70(16) . . . . ?
Cu1 P2 C36 C41 42.70(18) . . . . ?
Cu1 O1 C19 S1 -0.44(18) . . . . ?
Cu1 O1 C19 C20 -178.2(2) . . . . ?
S1 C19 C20 O2 -176.81(17) . . . . ?
S1 C19 C20 C23 1.7(4) . . . . ?
P1 C7 C8 C9 -172.90(17) . . . . ?
P1 C7 C12 C11 172.56(16) . . . . ?
P1 C13 C14 C15 -175.37(19) . . . . ?
P1 C13 C18 C17 175.38(16) . . . . ?
P2 C24 C25 C26 173.66(17) . . . . ?
P2 C24 C29 C28 -174.47(16) . . . . ?
P2 C30 C31 C32 -177.19(17) . . . . ?
P2 C30 C35 C34 175.97(16) . . . . ?
P2 C36 C37 C38 177.26(17) . . . . ?
P2 C36 C41 C40 -178.53(17) . . . . ?
O1 C19 C20 O2 1.0(3) . . . . ?
O1 C19 C20 C23 179.5(3) . . . . ?
O2 C20 C23 C22 -0.3(3) . . . . ?
O2 C21 C22 C23 0.0(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C6 P1 179.11(17) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 P1 -178.54(19) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C6 P1 C7 C8 -62.28(18) . . . . ?
C6 P1 C7 C12 124.40(18) . . . . ?
C6 P1 C13 C14 -20.5(2) . . . . ?
C6 P1 C13 C18 162.97(16) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C7 P1 C6 C1 147.70(18) . . . . ?
C7 P1 C6 C5 -33.8(2) . . . . ?
C7 P1 C13 C14 87.5(2) . . . . ?
C7 P1 C13 C18 -89.05(17) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
C13 P1 C6 C1 -105.39(18) . . . . ?
C13 P1 C6 C5 73.1(2) . . . . ?
C13 P1 C7 C8 -172.00(16) . . . . ?
C13 P1 C7 C12 14.7(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C19 C20 C23 C22 -178.9(3) . . . . ?
C20 O2 C21 C22 -0.1(3) . . . . ?
C21 O2 C20 C19 179.1(2) . . . . ?
C21 O2 C20 C23 0.3(3) . . . . ?
C21 C22 C23 C20 0.2(3) . . . . ?
C24 P2 C30 C31 -73.56(18) . . . . ?
C24 P2 C30 C35 109.35(18) . . . . ?
C24 P2 C36 C37 -4.8(2) . . . . ?
C24 P2 C36 C41 172.64(17) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C24 C29 C28 0.8(3) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C26 C27 C28 C29 -2.4(3) . . . . ?
C27 C28 C29 C24 1.3(3) . . . . ?
C29 C24 C25 C26 -1.7(3) . . . . ?
C30 P2 C24 C25 167.55(17) . . . . ?
C30 P2 C24 C29 -17.23(19) . . . . ?
C30 P2 C36 C37 101.81(19) . . . . ?
C30 P2 C36 C41 -80.79(18) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C30 C35 C34 -1.1(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C30 1.5(3) . . . . ?
C35 C30 C31 C32 0.0(3) . . . . ?
C36 P2 C24 C25 -84.11(18) . . . . ?
C36 P2 C24 C29 91.12(18) . . . . ?
C36 P2 C30 C31 -179.87(17) . . . . ?
C36 P2 C30 C35 3.0(2) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C36 C41 C40 -1.0(3) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C38 C39 C40 C41 -1.5(3) . . . . ?
C39 C40 C41 C36 1.8(3) . . . . ?
C41 C36 C37 C38 -0.1(3) . . . . ?


_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_ek_4_y_0m
_database_code_depnum_ccdc_archive 'CCDC 2170598'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-09-03 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H49 Cu2 O2 P3 S2'
_chemical_formula_sum            'C59 H49 Cu2 O2 P3 S2'
_chemical_formula_weight         1074.09
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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.7869(8)
_cell_length_b                   13.8449(10)
_cell_length_c                   19.7100(16)
_cell_angle_alpha                94.877(2)
_cell_angle_beta                 96.169(2)
_cell_angle_gamma                98.945(2)
_cell_volume                     2608.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
The Ratio of minimum to maximum transmission is 0.8531.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.442
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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                8424
_reflns_number_total             10733
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10733
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.125
_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)+(0.0274P)²+1.4875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 S2, Cu01, Cl1, Cu02, P3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
2. Others
 Fixed Sof: O2A(0.5) C03A(0.5) H03A(0.5) O2B(0.5) C03B(0.5) H03B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C04(H04), C8(H8), C6(H6), C14(H14), C26(H26), C2(H2), C32(H32), C5(H5),
 C12(H12), C38(H38), C33(H33), C9(H9), C20(H20), C36(H36), C56(H56), C22(H22),
 C23(H23), C03A(H03A), C30(H30), C24(H24), C34(H34), C52(H52), C11(H11),
 C10(H10), C4(H4), C18(H18), C29(H29), C44(H44), C05(H05), C55(H55), C28(H28),
 C21(H21), C48(H48), C17(H17), C15(H15), C35(H35), C39(H39), C16(H16), C54(H54),
  C27(H27), C42(H42), C3(H3), C53(H53), C40(H40), C47(H47), C45(H45), C46(H46),
 C41(H41), C03B(H03B)
;
_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
Cu01 Cu 0.56293(3) 0.19620(2) 0.79384(2) 0.04613(9) Uani 1 1 d . U . . .
Cu02 Cu 0.68894(3) 0.30141(3) 0.68891(2) 0.05488(10) Uani 1 1 d . U . . .
P3 P 0.56201(7) 0.31445(5) 0.88140(3) 0.04570(14) Uani 1 1 d . U . . .
S2 S 0.45879(7) 0.27847(5) 0.70304(3) 0.05272(14) Uani 1 1 d . U . . .
P1 P 0.80788(7) 0.38409(5) 0.61729(3) 0.04762(16) Uani 1 1 d . . . . .
P2 P 0.52430(7) 0.03101(5) 0.78865(3) 0.04472(15) Uani 1 1 d . . . . .
O1 O 0.4385(2) 0.18376(19) 0.57927(10) 0.0788(6) Uani 1 1 d . . . . .
C04 C 0.0212(5) 0.1180(4) 0.6539(3) 0.1113(15) Uani 1 1 d . . . . .
H04 H -0.058860 0.122095 0.674760 0.134 Uiso 1 1 calc R U . A 1
C13 C 0.9787(3) 0.4542(2) 0.65274(13) 0.0488(6) Uani 1 1 d . . . . .
C8 C 0.7383(3) 0.5018(2) 0.51264(15) 0.0607(7) Uani 1 1 d . . . . .
H8 H 0.791863 0.468363 0.485663 0.073 Uiso 1 1 calc R U . . .
C6 C 0.9738(3) 0.3098(2) 0.52243(16) 0.0611(7) Uani 1 1 d . . . . .
H6 H 1.047780 0.356440 0.544099 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3900(3) 0.31544(19) 0.90943(13) 0.0481(6) Uani 1 1 d . . . . .
C51 C 0.5883(3) -0.03064(18) 0.71548(13) 0.0479(6) Uani 1 1 d . . . . .
C01 C 0.3795(3) 0.2020(2) 0.62918(13) 0.0525(6) Uani 1 1 d . . . . .
O2A O 0.150(2) 0.1007(15) 0.5755(8) 0.072(4) Uani 0.5 1 d . . P B 1
C7 C 0.7215(3) 0.4768(2) 0.57831(14) 0.0514(6) Uani 1 1 d . . . . .
C1 C 0.8442(3) 0.30421(19) 0.54525(13) 0.0497(6) Uani 1 1 d . . . . .
C14 C 1.0314(3) 0.5441(2) 0.63288(15) 0.0630(7) Uani 1 1 d . . . . .
H14 H 0.977454 0.573083 0.601280 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6781(3) 0.3150(2) 0.96072(13) 0.0503(6) Uani 1 1 d . . . . .
C19 C 0.6119(3) 0.43829(19) 0.85620(13) 0.0535(6) Uani 1 1 d . . . . .
C43 C 0.3429(3) -0.0270(2) 0.78551(14) 0.0540(6) Uani 1 1 d . . . . .
C26 C 0.7358(4) 0.4003(3) 1.00250(16) 0.0773(9) Uani 1 1 d . . . . .
H26 H 0.718235 0.460809 0.989868 0.093 Uiso 1 1 calc R U . . .
C2 C 0.7361(3) 0.2334(2) 0.51194(16) 0.0668(8) Uani 1 1 d . . . . .
H2 H 0.648506 0.227740 0.526852 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3672(3) 0.3368(2) 0.97684(15) 0.0639(8) Uani 1 1 d . . . . .
H32 H 0.442602 0.353402 1.011008 0.077 Uiso 1 1 calc R U . . .
C5 C 0.9942(4) 0.2466(2) 0.46775(18) 0.0717(9) Uani 1 1 d . . . . .
H5 H 1.081858 0.251190 0.453016 0.086 Uiso 1 1 calc R U . . .
C12 C 0.6394(3) 0.5256(2) 0.61711(17) 0.0659(8) Uani 1 1 d . . . . .
H12 H 0.625218 0.508246 0.660698 0.079 Uiso 1 1 calc R U . . .
C38 C 0.7560(3) 0.0083(3) 0.87504(17) 0.0760(9) Uani 1 1 d . . . . .
H38 H 0.804586 0.045710 0.845577 0.091 Uiso 1 1 calc R U . . .
C33 C 0.2328(4) 0.3335(3) 0.99363(17) 0.0768(9) Uani 1 1 d . . . . .
H33 H 0.218396 0.347191 1.039087 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6752(3) 0.5767(2) 0.48717(19) 0.0740(9) Uani 1 1 d . . . . .
H9 H 0.686885 0.593539 0.443223 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7410(4) 0.4603(2) 0.83238(16) 0.0706(8) Uani 1 1 d . . . . .
H20 H 0.799365 0.413400 0.831326 0.085 Uiso 1 1 calc R U . . .
C36 C 0.2745(3) 0.2915(2) 0.85994(14) 0.0606(7) Uani 1 1 d . . . . .
H36 H 0.287211 0.276643 0.814368 0.073 Uiso 1 1 calc R U . . .
C56 C 0.5811(3) 0.0103(2) 0.65449(15) 0.0622(7) Uani 1 1 d . . . . .
H56 H 0.545947 0.068664 0.651701 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6135(3) -0.01545(19) 0.86218(13) 0.0514(6) Uani 1 1 d . . . . .
C22 C 0.6984(6) 0.6203(3) 0.81122(19) 0.0981(14) Uani 1 1 d . . . . .
H22 H 0.726906 0.681255 0.796156 0.118 Uiso 1 1 calc R U . . .
C23 C 0.5700(5) 0.6003(3) 0.8345(2) 0.0912(12) Uani 1 1 d . . . . .
H23 H 0.512448 0.647809 0.835099 0.109 Uiso 1 1 calc R U . . .
C03A C 0.144(3) 0.1567(16) 0.6789(12) 0.083(6) Uani 0.5 1 d . . P B 1
H03A H 0.171597 0.180724 0.724623 0.100 Uiso 0.5 1 calc R U P B 1
C30 C 0.7082(3) 0.2271(2) 0.98037(15) 0.0651(8) Uani 1 1 d . . . . .
H30 H 0.672320 0.169169 0.952471 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5261(4) 0.5091(2) 0.85700(16) 0.0673(8) Uani 1 1 d . . . . .
H24 H 0.439393 0.495725 0.872550 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1212(3) 0.3103(3) 0.94375(18) 0.0744(9) Uani 1 1 d . . . . .
H34 H 0.031231 0.308777 0.955192 0.089 Uiso 1 1 calc R U . . .
C52 C 0.6465(4) -0.1155(2) 0.71850(17) 0.0766(9) Uani 1 1 d . . . . .
H52 H 0.654373 -0.144337 0.759380 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5781(4) 0.6002(3) 0.5911(2) 0.0828(10) Uani 1 1 d . . . . .
H11 H 0.523905 0.633621 0.617703 0.099 Uiso 1 1 calc R U . . .
C10 C 0.5962(3) 0.6257(3) 0.5265(2) 0.0846(11) Uani 1 1 d . . . . .
H10 H 0.554664 0.676205 0.509585 0.101 Uiso 1 1 calc R U . . .
C4 C 0.8875(4) 0.1778(3) 0.43511(18) 0.0777(9) Uani 1 1 d . . . . .
H4 H 0.902132 0.135485 0.398351 0.093 Uiso 1 1 calc R U . . .
C18 C 1.0603(3) 0.4143(3) 0.70068(19) 0.0790(10) Uani 1 1 d . . . . .
H18 H 1.026117 0.354498 0.715854 0.095 Uiso 1 1 calc R U . . .
C29 C 0.7915(4) 0.2237(3) 1.04132(19) 0.0879(11) Uani 1 1 d . . . . .
H29 H 0.810027 0.163623 1.054407 0.105 Uiso 1 1 calc R U . . .
C44 C 0.2544(4) 0.0285(3) 0.8129(2) 0.0991(13) Uani 1 1 d . . . . .
H44 H 0.288523 0.092687 0.831817 0.119 Uiso 1 1 calc R U . . .
C05 C 0.0260(4) 0.0721(3) 0.5951(3) 0.0941(12) Uani 1 1 d . . . . .
H05 H -0.045599 0.026438 0.570372 0.113 Uiso 1 1 calc R U . B 1
C55 C 0.6254(4) -0.0342(3) 0.59686(16) 0.0768(9) Uani 1 1 d . . . . .
H55 H 0.616335 -0.006689 0.555501 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8463(4) 0.3082(3) 1.08205(18) 0.0925(12) Uani 1 1 d . . . . .
H28 H 0.902030 0.305854 1.122989 0.111 Uiso 1 1 calc R U . . .
C21 C 0.7836(5) 0.5515(3) 0.81021(18) 0.0907(12) Uani 1 1 d . . . . .
H21 H 0.870189 0.565572 0.794682 0.109 Uiso 1 1 calc R U . . .
C48 C 0.2904(4) -0.1213(3) 0.7591(2) 0.0867(11) Uani 1 1 d . . . . .
H48 H 0.348773 -0.160848 0.740781 0.104 Uiso 1 1 calc R U . . .
C17 C 1.1924(4) 0.4626(3) 0.7264(2) 0.0992(13) Uani 1 1 d . . . . .
H17 H 1.246939 0.434726 0.758356 0.119 Uiso 1 1 calc R U . . .
C15 C 1.1634(3) 0.5919(2) 0.65926(17) 0.0747(9) Uani 1 1 d . . . . .
H15 H 1.197485 0.652689 0.645417 0.090 Uiso 1 1 calc R U . . .
C35 C 0.1421(3) 0.2893(3) 0.87720(17) 0.0724(9) Uani 1 1 d . . . . .
H35 H 0.066168 0.273410 0.843312 0.087 Uiso 1 1 calc R U . . .
C39 C 0.8282(4) -0.0224(3) 0.9310(2) 0.0928(12) Uani 1 1 d . . . . .
H39 H 0.924939 -0.006703 0.938217 0.111 Uiso 1 1 calc R U . . .
C16 C 1.2433(3) 0.5505(3) 0.70527(18) 0.0816(10) Uani 1 1 d . . . . .
H16 H 1.332821 0.582261 0.722338 0.098 Uiso 1 1 calc R U . . .
C54 C 0.6815(4) -0.1170(3) 0.60044(19) 0.0805(10) Uani 1 1 d . . . . .
H54 H 0.712183 -0.146158 0.561891 0.097 Uiso 1 1 calc R U . . .
C27 C 0.8195(4) 0.3957(3) 1.06285(19) 0.0984(13) Uani 1 1 d . . . . .
H27 H 0.857820 0.453364 1.090598 0.118 Uiso 1 1 calc R U . . .
C42 C 0.5457(4) -0.0688(3) 0.90797(19) 0.0888(11) Uani 1 1 d . . . . .
H42 H 0.449147 -0.085917 0.900962 0.107 Uiso 1 1 calc R U . . .
C3 C 0.7575(4) 0.1715(3) 0.45713(19) 0.0821(10) Uani 1 1 d . . . . .
H3 H 0.683937 0.125152 0.434760 0.099 Uiso 1 1 calc R U . . .
C53 C 0.6928(4) -0.1575(3) 0.6610(2) 0.0944(12) Uani 1 1 d . . . . .
H53 H 0.732224 -0.214187 0.663668 0.113 Uiso 1 1 calc R U . . .
C40 C 0.7597(4) -0.0751(3) 0.9755(2) 0.0982(13) Uani 1 1 d . . . . .
H40 H 0.808554 -0.095738 1.013205 0.118 Uiso 1 1 calc R U . . .
C47 C 0.1490(5) -0.1592(4) 0.7594(2) 0.1075(15) Uani 1 1 d . . . . .
H47 H 0.114111 -0.223714 0.741340 0.129 Uiso 1 1 calc R U . . .
C45 C 0.1153(4) -0.0092(4) 0.8131(3) 0.1287(19) Uani 1 1 d . . . . .
H45 H 0.056716 0.029552 0.832191 0.154 Uiso 1 1 calc R U . . .
C46 C 0.0639(4) -0.1024(4) 0.7857(2) 0.1093(15) Uani 1 1 d . . . . .
H46 H -0.030289 -0.127159 0.784958 0.131 Uiso 1 1 calc R U . . .
C41 C 0.6200(5) -0.0972(4) 0.9642(2) 0.1195(18) Uani 1 1 d . . . . .
H41 H 0.572362 -0.132407 0.995077 0.143 Uiso 1 1 calc R U . . .
C02B C 0.2328(3) 0.1584(2) 0.62834(14) 0.0540(6) Uani 1 1 d . . . . .
O2B O 0.1582(15) 0.1864(10) 0.6760(8) 0.073(3) Uani 0.5 1 d . . P B 2
C03B C 0.171(4) 0.089(2) 0.5766(14) 0.080(6) Uani 0.5 1 d . . P B 2
H03B H 0.207963 0.059566 0.540138 0.096 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 0.80657(7) 0.22028(5) 0.76896(4) 0.05760(15) Uani 1 1 d . U . C 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
Cu01 Cu02 2.9020(5) . ?
Cu01 P3 2.2774(7) . ?
Cu01 S2 2.4196(7) . ?
Cu01 P2 2.2509(7) . ?
Cu01 Cl1 2.4635(7) . ?
Cu02 S2 2.2759(8) . ?
Cu02 P1 2.2072(7) . ?
Cu02 Cl1 2.3215(8) . ?
P3 C31 1.829(3) . ?
P3 C25 1.830(3) . ?
P3 C19 1.833(3) . ?
S2 C01 1.755(3) . ?
P1 C13 1.831(3) . ?
P1 C7 1.821(3) . ?
P1 C1 1.825(3) . ?
P2 C51 1.831(2) . ?
P2 C43 1.823(3) . ?
P2 C37 1.827(3) . ?
O1 C01 1.221(3) . ?
C04 H04 0.9300 . ?
C04 C03A 1.27(3) . ?
C04 C05 1.283(6) . ?
C04 O2B 1.515(15) . ?
C13 C14 1.377(4) . ?
C13 C18 1.378(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.388(4) . ?
C8 C9 1.390(4) . ?
C6 H6 0.9300 . ?
C6 C1 1.384(4) . ?
C6 C5 1.380(4) . ?
C31 C32 1.385(4) . ?
C31 C36 1.389(4) . ?
C51 C56 1.371(4) . ?
C51 C52 1.386(4) . ?
C01 C02B 1.466(4) . ?
O2A C05 1.325(19) . ?
O2A C02B 1.363(17) . ?
C7 C12 1.379(4) . ?
C1 C2 1.390(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C25 C26 1.386(4) . ?
C25 C30 1.373(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.386(4) . ?
C43 C44 1.367(4) . ?
C43 C48 1.364(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.361(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.373(4) . ?
C38 C39 1.379(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(4) . ?
C56 H56 0.9300 . ?
C56 C55 1.388(4) . ?
C37 C42 1.375(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(6) . ?
C22 C21 1.360(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(5) . ?
C03A H03A 0.9300 . ?
C03A C02B 1.39(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(4) . ?
C24 H24 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.363(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(5) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.361(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(5) . ?
C05 H05 0.9300 . ?
C05 C03B 1.49(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.350(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.355(6) . ?
C21 H21 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.402(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.358(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(5) . ?
C35 H35 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.355(5) . ?
C16 H16 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.362(5) . ?
C27 H27 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.380(5) . ?
C3 H3 0.9300 . ?
C53 H53 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.343(6) . ?
C47 H47 0.9300 . ?
C47 C46 1.345(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.354(7) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C02B O2B 1.318(14) . ?
C02B C03B 1.36(3) . ?
C03B H03B 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
P3 Cu01 Cu02 104.58(2) . . ?
P3 Cu01 S2 97.13(3) . . ?
P3 Cu01 Cl1 103.94(3) . . ?
S2 Cu01 Cu02 49.628(19) . . ?
S2 Cu01 Cl1 100.04(3) . . ?
P2 Cu01 Cu02 122.63(2) . . ?
P2 Cu01 P3 131.61(3) . . ?
P2 Cu01 S2 120.38(3) . . ?
P2 Cu01 Cl1 98.64(3) . . ?
Cl1 Cu01 Cu02 50.467(18) . . ?
S2 Cu02 Cu01 54.094(19) . . ?
S2 Cu02 Cl1 108.96(3) . . ?
P1 Cu02 Cu01 173.28(2) . . ?
P1 Cu02 S2 132.01(3) . . ?
P1 Cu02 Cl1 119.02(3) . . ?
Cl1 Cu02 Cu01 54.929(19) . . ?
C31 P3 Cu01 113.39(8) . . ?
C31 P3 C25 104.46(12) . . ?
C31 P3 C19 104.22(13) . . ?
C25 P3 Cu01 118.40(9) . . ?
C25 P3 C19 103.13(12) . . ?
C19 P3 Cu01 111.80(9) . . ?
Cu02 S2 Cu01 76.28(2) . . ?
C01 S2 Cu01 115.55(9) . . ?
C01 S2 Cu02 103.42(9) . . ?
C13 P1 Cu02 116.64(8) . . ?
C7 P1 Cu02 114.78(9) . . ?
C7 P1 C13 102.48(12) . . ?
C7 P1 C1 105.04(12) . . ?
C1 P1 Cu02 112.27(8) . . ?
C1 P1 C13 104.31(12) . . ?
C51 P2 Cu01 114.29(9) . . ?
C43 P2 Cu01 115.92(10) . . ?
C43 P2 C51 105.08(12) . . ?
C43 P2 C37 104.14(12) . . ?
C37 P2 Cu01 113.05(9) . . ?
C37 P2 C51 102.99(12) . . ?
C03A C04 H04 125.8 . . ?
C03A C04 C05 108.3(10) . . ?
C05 C04 H04 125.8 . . ?
C05 C04 O2B 109.1(6) . . ?
C14 C13 P1 123.4(2) . . ?
C14 C13 C18 118.1(3) . . ?
C18 C13 P1 118.6(2) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C1 120.5(3) . . ?
C32 C31 P3 124.3(2) . . ?
C32 C31 C36 117.9(3) . . ?
C36 C31 P3 117.7(2) . . ?
C56 C51 P2 118.4(2) . . ?
C56 C51 C52 117.9(3) . . ?
C52 C51 P2 123.7(2) . . ?
O1 C01 S2 124.2(2) . . ?
O1 C01 C02B 118.9(3) . . ?
C02B C01 S2 116.96(19) . . ?
C05 O2A C02B 108.9(11) . . ?
C8 C7 P1 122.9(2) . . ?
C12 C7 P1 117.8(2) . . ?
C12 C7 C8 119.3(3) . . ?
C6 C1 P1 123.6(2) . . ?
C6 C1 C2 118.3(3) . . ?
C2 C1 P1 118.1(2) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C26 C25 P3 122.9(2) . . ?
C30 C25 P3 118.8(2) . . ?
C30 C25 C26 118.3(3) . . ?
C20 C19 P3 117.7(2) . . ?
C24 C19 P3 123.6(2) . . ?
C24 C19 C20 118.7(3) . . ?
C44 C43 P2 117.0(2) . . ?
C48 C43 P2 125.0(2) . . ?
C48 C43 C44 118.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C51 C56 H56 119.5 . . ?
C51 C56 C55 121.0(3) . . ?
C55 C56 H56 119.5 . . ?
C38 C37 P2 118.6(2) . . ?
C38 C37 C42 117.5(3) . . ?
C42 C37 P2 123.8(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C04 C03A H03A 124.7 . . ?
C04 C03A C02B 110.5(16) . . ?
C02B C03A H03A 124.7 . . ?
C25 C30 H30 119.6 . . ?
C25 C30 C29 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C13 C18 H18 119.8 . . ?
C13 C18 C17 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 119.9 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(4) . . ?
C45 C44 H44 119.4 . . ?
C04 C05 O2A 108.6(8) . . ?
C04 C05 H05 125.7 . . ?
C04 C05 C03B 110.3(11) . . ?
O2A C05 H05 125.7 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C43 C48 H48 119.7 . . ?
C43 C48 C47 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C55 C54 H54 120.3 . . ?
C55 C54 C53 119.4(3) . . ?
C53 C54 H54 120.3 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C37 C42 H42 119.8 . . ?
C37 C42 C41 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 H40 120.5 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120.0 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.5(4) . . ?
C40 C41 H41 119.3 . . ?
O2A C02B C01 126.7(8) . . ?
O2A C02B C03A 101.4(13) . . ?
C03A C02B C01 131.8(11) . . ?
O2B C02B C01 121.4(6) . . ?
O2B C02B C03B 118.9(16) . . ?
C03B C02B C01 119.7(15) . . ?
C02B O2B C04 100.6(9) . . ?
C05 C03B H03B 130.0 . . ?
C02B C03B C05 100(2) . . ?
C02B C03B H03B 130.0 . . ?
Cu02 Cl1 Cu01 74.60(2) . . ?

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
Cu01 P3 C31 C32 144.4(2) . . . . ?
Cu01 P3 C31 C36 -34.4(2) . . . . ?
Cu01 P3 C25 C26 149.1(2) . . . . ?
Cu01 P3 C25 C30 -31.7(3) . . . . ?
Cu01 P3 C19 C20 -57.4(2) . . . . ?
Cu01 P3 C19 C24 119.9(2) . . . . ?
Cu01 S2 C01 O1 -92.2(3) . . . . ?
Cu01 S2 C01 C02B 88.0(2) . . . . ?
Cu01 P2 C51 C56 -35.3(2) . . . . ?
Cu01 P2 C51 C52 143.3(2) . . . . ?
Cu01 P2 C43 C44 -25.2(3) . . . . ?
Cu01 P2 C43 C48 156.0(3) . . . . ?
Cu01 P2 C37 C38 -58.8(3) . . . . ?
Cu01 P2 C37 C42 117.5(3) . . . . ?
Cu02 S2 C01 O1 -11.2(3) . . . . ?
Cu02 S2 C01 C02B 169.02(18) . . . . ?
Cu02 P1 C13 C14 -143.6(2) . . . . ?
Cu02 P1 C13 C18 37.8(3) . . . . ?
Cu02 P1 C7 C8 -148.0(2) . . . . ?
Cu02 P1 C7 C12 33.9(2) . . . . ?
Cu02 P1 C1 C6 -133.5(2) . . . . ?
Cu02 P1 C1 C2 45.9(2) . . . . ?
P3 C31 C32 C33 -178.5(3) . . . . ?
P3 C31 C36 C35 179.1(3) . . . . ?
P3 C25 C26 C27 178.1(3) . . . . ?
P3 C25 C30 C29 -177.6(3) . . . . ?
P3 C19 C20 C21 177.8(3) . . . . ?
P3 C19 C24 C23 -177.5(2) . . . . ?
S2 C01 C02B O2A 177.0(12) . . . . ?
S2 C01 C02B C03A -8.2(14) . . . . ?
S2 C01 C02B O2B 9.8(8) . . . . ?
S2 C01 C02B C03B -171.5(18) . . . . ?
P1 C13 C14 C15 -177.3(3) . . . . ?
P1 C13 C18 C17 177.0(3) . . . . ?
P1 C7 C12 C11 176.4(2) . . . . ?
P1 C1 C2 C3 179.7(3) . . . . ?
P2 C51 C56 C55 -178.7(2) . . . . ?
P2 C51 C52 C53 -179.8(3) . . . . ?
P2 C43 C44 C45 -179.8(4) . . . . ?
P2 C43 C48 C47 179.7(3) . . . . ?
P2 C37 C42 C41 -176.7(4) . . . . ?
O1 C01 C02B O2A -2.8(13) . . . . ?
O1 C01 C02B C03A 172.0(14) . . . . ?
O1 C01 C02B O2B -170.0(8) . . . . ?
O1 C01 C02B C03B 8.7(18) . . . . ?
C04 C03A C02B C01 174.0(7) . . . . ?
C04 C03A C02B O2A -10(2) . . . . ?
C04 C05 C03B C02B -8(2) . . . . ?
C13 P1 C7 C8 84.6(2) . . . . ?
C13 P1 C7 C12 -93.5(2) . . . . ?
C13 P1 C1 C6 -6.3(3) . . . . ?
C13 P1 C1 C2 173.1(2) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C13 C18 C17 C16 0.7(7) . . . . ?
C8 C7 C12 C11 -1.8(4) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C31 P3 C25 C26 -83.6(3) . . . . ?
C31 P3 C25 C30 95.6(2) . . . . ?
C31 P3 C19 C20 179.7(2) . . . . ?
C31 P3 C19 C24 -3.0(3) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C31 C36 C35 C34 -0.3(5) . . . . ?
C51 P2 C43 C44 -152.4(3) . . . . ?
C51 P2 C43 C48 28.8(3) . . . . ?
C51 P2 C37 C38 65.0(3) . . . . ?
C51 P2 C37 C42 -118.6(3) . . . . ?
C51 C56 C55 C54 -2.5(5) . . . . ?
C51 C52 C53 C54 -0.4(6) . . . . ?
C01 C02B O2B C04 -177.7(4) . . . . ?
C01 C02B C03B C05 -176.8(8) . . . . ?
C7 P1 C13 C14 -17.4(3) . . . . ?
C7 P1 C13 C18 164.1(3) . . . . ?
C7 P1 C1 C6 101.1(2) . . . . ?
C7 P1 C1 C2 -79.5(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C12 C11 C10 1.0(5) . . . . ?
C1 P1 C13 C14 91.9(3) . . . . ?
C1 P1 C13 C18 -86.6(3) . . . . ?
C1 P1 C7 C8 -24.2(3) . . . . ?
C1 P1 C7 C12 157.7(2) . . . . ?
C1 C6 C5 C4 0.1(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C14 C13 C18 C17 -1.7(5) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C25 P3 C31 C32 14.1(3) . . . . ?
C25 P3 C31 C36 -164.7(2) . . . . ?
C25 P3 C19 C20 70.8(2) . . . . ?
C25 P3 C19 C24 -111.9(2) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C25 C30 C29 C28 -1.0(6) . . . . ?
C19 P3 C31 C32 -93.8(3) . . . . ?
C19 P3 C31 C36 87.4(2) . . . . ?
C19 P3 C25 C26 25.1(3) . . . . ?
C19 P3 C25 C30 -155.7(2) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C43 P2 C51 C56 92.9(2) . . . . ?
C43 P2 C51 C52 -88.5(3) . . . . ?
C43 P2 C37 C38 174.5(3) . . . . ?
C43 P2 C37 C42 -9.1(3) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C43 C48 C47 C46 0.1(7) . . . . ?
C26 C25 C30 C29 1.6(5) . . . . ?
C32 C31 C36 C35 0.2(5) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C5 C6 C1 P1 179.7(2) . . . . ?
C5 C6 C1 C2 0.3(4) . . . . ?
C5 C4 C3 C2 -0.7(5) . . . . ?
C12 C11 C10 C9 0.2(5) . . . . ?
C38 C37 C42 C41 -0.3(6) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C9 C8 C7 P1 -176.7(2) . . . . ?
C9 C8 C7 C12 1.4(4) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
C56 C51 C52 C53 -1.2(5) . . . . ?
C56 C55 C54 C53 0.8(6) . . . . ?
C37 P2 C51 C56 -158.4(2) . . . . ?
C37 P2 C51 C52 20.3(3) . . . . ?
C37 P2 C43 C44 99.6(3) . . . . ?
C37 P2 C43 C48 -79.1(3) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C37 C42 C41 C40 -1.0(8) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
C23 C22 C21 C20 0.3(6) . . . . ?
C03A C04 C05 O2A -14.3(16) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
C30 C29 C28 C27 -0.1(6) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
C52 C51 C56 C55 2.6(5) . . . . ?
C18 C13 C14 C15 1.3(5) . . . . ?
C18 C17 C16 C15 0.8(7) . . . . ?
C29 C28 C27 C26 0.6(7) . . . . ?
C44 C43 C48 C47 1.0(6) . . . . ?
C44 C45 C46 C47 1.4(8) . . . . ?
C05 C04 C03A C02B 15.5(19) . . . . ?
C05 C04 O2B C02B -8.8(10) . . . . ?
C05 O2A C02B C01 177.4(7) . . . . ?
C05 O2A C02B C03A 1.4(19) . . . . ?
C55 C54 C53 C52 0.6(6) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C48 C43 C44 C45 -0.9(6) . . . . ?
C48 C47 C46 C45 -1.3(8) . . . . ?
C39 C38 C37 P2 178.1(3) . . . . ?
C39 C38 C37 C42 1.5(5) . . . . ?
C39 C40 C41 C42 1.1(8) . . . . ?
C02B O2A C05 C04 7.7(17) . . . . ?
O2B C04 C05 C03B 10.5(17) . . . . ?
O2B C02B C03B C05 2(3) . . . . ?
C03B C02B O2B C04 4(2) . . . . ?

_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_18deca_0m
_database_code_depnum_ccdc_archive 'CCDC 2170597'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H31 Cu Fe O2 P2 S, C2 H3 N'
_chemical_formula_sum            'C41 H34 Cu Fe N O2 P2 S'
_chemical_formula_weight         786.08

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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.398(2)
_cell_length_b                   12.000(3)
_cell_length_c                   16.965(5)
_cell_angle_alpha                75.782(12)
_cell_angle_beta                 76.765(10)
_cell_angle_gamma                86.006(9)
_cell_volume                     1805.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9326
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.36

_exptl_crystal_description       rod-shaped
_exptl_crystal_colour            reddish-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25632
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8214
_reflns_number_gt                6682
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'OLEX 2'
_computing_publication_material  'OLEX 2'
_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)+(0.0091P)²+3.8647P] 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         8214
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_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 0.82293(4) 0.67211(3) 0.27823(2) 0.01905(10) Uani 1 1 d . . . . .
Fe1 Fe 0.43802(5) 0.79122(4) 0.38990(3) 0.01948(11) Uani 1 1 d . . . . .
P1 P 0.80490(9) 0.82010(7) 0.33869(5) 0.01933(17) Uani 1 1 d . . . . .
P2 P 0.60683(8) 0.61942(7) 0.26401(5) 0.01701(17) Uani 1 1 d . . . . .
S1 S 1.03416(9) 0.57519(9) 0.25488(6) 0.0296(2) Uani 1 1 d . . . . .
C1 C 0.8505(3) 0.7763(3) 0.4411(2) 0.0181(6) Uani 1 1 d . . . . .
C4 C 0.5490(3) 0.7012(3) 0.1706(2) 0.0189(6) Uani 1 1 d . . . . .
C6 C 0.8538(3) 0.6592(3) 0.4792(2) 0.0202(7) Uani 1 1 d . . . . .
H6 H 0.833205 0.605729 0.452021 0.024 Uiso 1 1 calc R U . . .
C8 C 0.9264(4) 0.9400(3) 0.2832(2) 0.0286(8) Uani 1 1 d . . . . .
C10 C 0.8875(3) 0.6216(3) 0.5573(2) 0.0246(7) Uani 1 1 d . . . . .
H10 H 0.888856 0.543461 0.582204 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4813(3) 0.6221(3) 0.4333(2) 0.0209(7) Uani 1 1 d . . . . .
H12 H 0.565179 0.592440 0.451789 0.025 Uiso 1 1 calc R U . . .
O1 O 0.9394(3) 0.6054(3) 0.11694(18) 0.0476(8) Uani 1 1 d . . . . .
C14 C 0.5835(4) 0.4705(3) 0.2621(2) 0.0220(7) Uani 1 1 d . . . . .
C16 C 0.5380(4) 0.9252(3) 0.2989(2) 0.0252(7) Uani 1 1 d . . . . .
H16 H 0.567463 0.927110 0.242368 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4628(3) 0.6431(3) 0.3490(2) 0.0183(6) Uani 1 1 d . . . . .
C20 C 0.3996(4) 0.9612(3) 0.3401(3) 0.0329(9) Uani 1 1 d . . . . .
H20 H 0.322593 0.991429 0.314981 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8844(3) 0.8552(3) 0.4826(2) 0.0216(7) Uani 1 1 d . . . . .
H22 H 0.884507 0.933430 0.457613 0.026 Uiso 1 1 calc R U . . .
O2 O 1.169(2) 0.4763(18) 0.0429(11) 0.053(5) Uani 0.5 1 d . . P A 1
C2O2 C 1.154(2) 0.466(2) 0.0400(12) 0.023(3) Uani 0.5 1 d . . P A 2
H2O2 H 1.088188 0.487686 0.005098 0.028 Uiso 0.5 1 calc R U P A 2
C24 C 1.264(3) 0.4166(16) 0.1562(19) 0.023(4) Uani 0.5 1 d . . P A 1
H24 H 1.277304 0.402386 0.210534 0.027 Uiso 0.5 1 calc R U P A 1
O24C O 1.2451(19) 0.4456(11) 0.1533(12) 0.024(3) Uani 0.5 1 d . . P A 2
C26 C 0.3500(4) 0.6544(3) 0.4836(2) 0.0260(7) Uani 1 1 d . . . . .
H26 H 0.332584 0.649160 0.540615 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6318(4) 0.7942(3) 0.1201(2) 0.0271(7) Uani 1 1 d . . . . .
H28 H 0.714961 0.813766 0.134420 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4813(4) 0.3979(3) 0.3209(2) 0.0281(8) Uani 1 1 d . . . . .
H30 H 0.417747 0.425601 0.362700 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3845(4) 0.7364(3) 0.0767(2) 0.0323(8) Uani 1 1 d . . . . .
H32 H 0.301344 0.716909 0.062337 0.039 Uiso 1 1 calc R U . . .
C34 C 0.9178(4) 0.8178(3) 0.5603(2) 0.0268(7) Uani 1 1 d . . . . .
H34 H 0.939457 0.871005 0.587408 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2500(3) 0.6961(3) 0.4316(2) 0.0276(8) Uani 1 1 d . . . . .
H36 H 0.155776 0.723440 0.448748 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4734(4) 0.2837(3) 0.3176(3) 0.0373(9) Uani 1 1 d . . . . .
H38 H 0.405904 0.235199 0.357754 0.045 Uiso 1 1 calc R U . . .
C40 C 1.0599(4) 0.9145(4) 0.2338(2) 0.0382(10) Uani 1 1 d . . . . .
H40 H 1.082099 0.838995 0.230017 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4249(4) 0.6728(3) 0.1483(2) 0.0260(7) Uani 1 1 d . . . . .
H41 H 0.368820 0.610748 0.181741 0.031 Uiso 1 1 calc R U . . .
N1 N 0.7785(6) 1.0546(4) 0.1030(3) 0.0774(15) Uani 1 1 d . . . . .
C21 C 0.5908(4) 0.8585(3) 0.0481(2) 0.0332(8) Uani 1 1 d . . . . .
H21 H 0.645967 0.921118 0.014756 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4674(4) 0.8288(3) 0.0265(2) 0.0353(9) Uani 1 1 d . . . . .
H11 H 0.440367 0.870953 -0.021750 0.042 Uiso 1 1 calc R U . . .
C23 C 1.1453(4) 0.4872(3) 0.1195(2) 0.0294(8) Uani 1 1 d . . . . .
C3 C 0.5649(5) 0.2425(3) 0.2551(3) 0.0438(11) Uani 1 1 d . . . . .
H3 H 0.558598 0.166414 0.252829 0.053 Uiso 1 1 calc R U . . .
C25 C 0.9191(4) 0.7013(3) 0.5980(2) 0.0296(8) Uani 1 1 d . . . . .
H25 H 0.941011 0.676551 0.650345 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8923(5) 1.0537(3) 0.2868(3) 0.0414(10) Uani 1 1 d . . . . .
H13 H 0.803377 1.072352 0.318455 0.050 Uiso 1 1 calc R U . . .
C27 C 1.2854(5) 0.4040(4) 0.0275(3) 0.0453(11) Uani 1 1 d . . . . .
H27 H 1.318286 0.376464 -0.020367 0.054 Uiso 0.5 1 calc R U P A 1
H27A H 1.327778 0.381738 -0.021614 0.054 Uiso 0.5 1 calc R U P A 2
C7 C 1.3421(5) 0.3810(4) 0.0947(3) 0.0487(11) Uani 1 1 d . . . . .
H7A H 1.430995 0.342430 0.096782 0.058 Uiso 0.5 1 calc R U P A 1
H7B H 1.423615 0.335297 0.103701 0.058 Uiso 0.5 1 calc R U P A 2
C29 C 0.3989(4) 0.9433(3) 0.4257(3) 0.0357(10) Uani 1 1 d . . . . .
H29 H 0.321065 0.959534 0.466463 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3175(3) 0.6890(3) 0.3488(2) 0.0218(7) Uani 1 1 d . . . . .
H15 H 0.275150 0.710400 0.302686 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5371(4) 0.8964(3) 0.4392(2) 0.0284(8) Uani 1 1 d . . . . .
H31 H 0.565350 0.876629 0.489944 0.034 Uiso 1 1 calc R U . . .
C2 C 1.0303(4) 0.5589(3) 0.1570(2) 0.0276(8) Uani 1 1 d . . . . .
C33 C 0.8704(6) 1.1026(4) 0.0622(3) 0.0530(12) Uani 1 1 d . . . . .
C17 C 0.6762(4) 0.4273(3) 0.1992(2) 0.0339(9) Uani 1 1 d . . . . .
H17 H 0.745023 0.474996 0.159260 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6663(5) 0.3138(3) 0.1958(3) 0.0460(11) Uani 1 1 d . . . . .
H35 H 0.728021 0.285804 0.153496 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6244(3) 0.8852(3) 0.3606(2) 0.0222(7) Uani 1 1 d . . . . .
C37 C 0.9936(7) 1.1396(4) 0.2423(3) 0.0594(15) Uani 1 1 d . . . . .
H37 H 0.971555 1.215703 0.244442 0.071 Uiso 1 1 calc R U . . .
C19 C 1.1589(5) 0.9998(5) 0.1907(3) 0.0570(14) Uani 1 1 d . . . . .
H19 H 1.247670 0.981723 0.158628 0.068 Uiso 1 1 calc R U . . .
C39 C 1.1255(6) 1.1122(5) 0.1955(3) 0.0696(18) Uani 1 1 d . . . . .
H39 H 1.192540 1.169701 0.166937 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9890(7) 1.1716(7) 0.0082(4) 0.115(3) Uani 1 1 d . . . . .
H5A H 0.993519 1.169037 -0.048406 0.173 Uiso 1 1 calc R U . . .
H5B H 1.079192 1.142432 0.023427 0.173 Uiso 1 1 calc R U . . .
H5C H 0.973769 1.249644 0.013496 0.173 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 2.2349(10) . ?
Cu1 P1 2.2378(10) . ?
Cu1 P2 2.2496(10) . ?
Fe1 C12 2.028(3) . ?
Fe1 C18 2.042(3) . ?
Fe1 C16 2.044(4) . ?
Fe1 C29 2.046(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C31 2.049(3) . ?
Fe1 C20 2.049(3) . ?
Fe1 C26 2.052(4) . ?
Fe1 C36 2.059(3) . ?
Fe1 C15 2.061(3) . ?
P1 C9 1.815(3) . ?
P1 C8 1.825(4) . ?
P1 C1 1.828(3) . ?
P2 C18 1.802(3) . ?
P2 C4 1.823(3) . ?
P2 C14 1.824(3) . ?
S1 C2 1.728(4) . ?
C1 C6 1.396(4) . ?
C1 C22 1.401(4) . ?
C4 C28 1.390(5) . ?
C4 C41 1.393(4) . ?
C6 C10 1.392(5) . ?
C6 H6 0.9300 . ?
C8 C13 1.392(5) . ?
C8 C40 1.400(5) . ?
C10 C25 1.392(5) . ?
C10 H10 0.9300 . ?
C12 C26 1.419(4) . ?
C12 C18 1.439(4) . ?
C12 H12 0.9300 . ?
O1 C2 1.232(4) . ?
C14 C30 1.389(5) . ?
C14 C17 1.396(5) . ?
C16 C20 1.422(5) . ?
C16 C9 1.441(4) . ?
C16 H16 0.9300 . ?
C18 C15 1.437(4) . ?
C20 C29 1.414(6) . ?
C20 H20 0.9300 . ?
C22 C34 1.386(5) . ?
C22 H22 0.9300 . ?
O2 C23 1.303(18) . ?
O2 C27 1.37(2) . ?
C2O2 C27 1.40(2) . ?
C2O2 C23 1.42(2) . ?
C2O2 H2O2 0.9300 . ?
C24 C7 1.28(3) . ?
C24 C23 1.51(2) . ?
C24 H24 0.9300 . ?
O24C C23 1.225(15) . ?
O24C C7 1.512(16) . ?
C26 C36 1.418(5) . ?
C26 H26 0.9300 . ?
C28 C21 1.395(5) . ?
C28 H28 0.9300 . ?
C30 C38 1.392(5) . ?
C30 H30 0.9300 . ?
C32 C11 1.384(5) . ?
C32 C41 1.385(5) . ?
C32 H32 0.9300 . ?
C34 C25 1.387(5) . ?
C34 H34 0.9300 . ?
C36 C15 1.424(5) . ?
C36 H36 0.9300 . ?
C38 C3 1.374(6) . ?
C38 H38 0.9300 . ?
C40 C19 1.379(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
N1 C33 1.076(6) . ?
C21 C11 1.387(5) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C23 C2 1.462(5) . ?
C3 C35 1.380(6) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C13 C37 1.401(6) . ?
C13 H13 0.9300 . ?
C27 C7 1.328(6) . ?
C27 H27 0.9300 . ?
C27 H27A 0.9300 . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C29 C31 1.424(5) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C31 C9 1.428(5) . ?
C31 H31 0.9300 . ?
C33 C5 1.434(8) . ?
C17 C35 1.388(5) . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
C37 C39 1.377(8) . ?
C37 H37 0.9300 . ?
C19 C39 1.381(8) . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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 120.43(4) . . ?
S1 Cu1 P2 125.49(4) . . ?
P1 Cu1 P2 113.43(3) . . ?
C12 Fe1 C18 41.40(13) . . ?
C12 Fe1 C16 136.95(13) . . ?
C18 Fe1 C16 110.92(14) . . ?
C12 Fe1 C29 142.23(16) . . ?
C18 Fe1 C29 175.13(14) . . ?
C16 Fe1 C29 68.43(16) . . ?
C12 Fe1 C9 110.54(13) . . ?
C18 Fe1 C9 114.48(12) . . ?
C16 Fe1 C9 41.23(13) . . ?
C29 Fe1 C9 68.45(14) . . ?
C12 Fe1 C31 112.88(14) . . ?
C18 Fe1 C31 144.01(13) . . ?
C16 Fe1 C31 68.96(15) . . ?
C29 Fe1 C31 40.69(13) . . ?
C9 Fe1 C31 40.80(14) . . ?
C12 Fe1 C20 177.10(15) . . ?
C18 Fe1 C20 136.10(15) . . ?
C16 Fe1 C20 40.66(14) . . ?
C29 Fe1 C20 40.39(16) . . ?
C9 Fe1 C20 68.63(13) . . ?
C31 Fe1 C20 68.46(14) . . ?
C12 Fe1 C26 40.70(12) . . ?
C18 Fe1 C26 69.01(13) . . ?
C16 Fe1 C26 176.36(13) . . ?
C29 Fe1 C26 111.97(16) . . ?
C9 Fe1 C26 135.25(14) . . ?
C31 Fe1 C26 108.83(15) . . ?
C20 Fe1 C26 141.80(15) . . ?
C12 Fe1 C36 68.28(13) . . ?
C18 Fe1 C36 68.62(13) . . ?
C16 Fe1 C36 143.25(14) . . ?
C29 Fe1 C36 108.82(14) . . ?
C9 Fe1 C36 174.28(14) . . ?
C31 Fe1 C36 133.95(15) . . ?
C20 Fe1 C36 112.83(14) . . ?
C26 Fe1 C36 40.34(14) . . ?
C12 Fe1 C15 68.86(13) . . ?
C18 Fe1 C15 41.01(11) . . ?
C16 Fe1 C15 114.18(14) . . ?
C29 Fe1 C15 134.44(13) . . ?
C9 Fe1 C15 144.96(14) . . ?
C31 Fe1 C15 173.79(13) . . ?
C20 Fe1 C15 110.10(14) . . ?
C26 Fe1 C15 68.31(14) . . ?
C36 Fe1 C15 40.43(13) . . ?
C9 P1 C8 104.98(16) . . ?
C9 P1 C1 103.20(15) . . ?
C8 P1 C1 103.96(15) . . ?
C9 P1 Cu1 116.06(10) . . ?
C8 P1 Cu1 115.77(13) . . ?
C1 P1 Cu1 111.45(11) . . ?
C18 P2 C4 104.57(14) . . ?
C18 P2 C14 103.92(15) . . ?
C4 P2 C14 103.19(15) . . ?
C18 P2 Cu1 110.27(10) . . ?
C4 P2 Cu1 114.56(11) . . ?
C14 P2 Cu1 118.91(11) . . ?
C2 S1 Cu1 97.91(12) . . ?
C6 C1 C22 118.6(3) . . ?
C6 C1 P1 118.6(2) . . ?
C22 C1 P1 122.8(3) . . ?
C28 C4 C41 119.2(3) . . ?
C28 C4 P2 118.9(2) . . ?
C41 C4 P2 121.9(3) . . ?
C10 C6 C1 120.7(3) . . ?
C10 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C13 C8 C40 119.2(4) . . ?
C13 C8 P1 123.6(3) . . ?
C40 C8 P1 117.2(3) . . ?
C25 C10 C6 119.9(3) . . ?
C25 C10 H10 120.1 . . ?
C6 C10 H10 120.1 . . ?
C26 C12 C18 108.5(3) . . ?
C26 C12 Fe1 70.56(19) . . ?
C18 C12 Fe1 69.81(18) . . ?
C26 C12 H12 125.8 . . ?
C18 C12 H12 125.8 . . ?
Fe1 C12 H12 125.5 . . ?
C30 C14 C17 118.7(3) . . ?
C30 C14 P2 123.4(3) . . ?
C17 C14 P2 117.8(3) . . ?
C20 C16 C9 107.5(3) . . ?
C20 C16 Fe1 69.8(2) . . ?
C9 C16 Fe1 69.47(19) . . ?
C20 C16 H16 126.2 . . ?
C9 C16 H16 126.2 . . ?
Fe1 C16 H16 126.0 . . ?
C15 C18 C12 107.0(3) . . ?
C15 C18 P2 130.0(3) . . ?
C12 C18 P2 122.9(2) . . ?
C15 C18 Fe1 70.22(17) . . ?
C12 C18 Fe1 68.80(17) . . ?
P2 C18 Fe1 123.56(16) . . ?
C29 C20 C16 108.4(3) . . ?
C29 C20 Fe1 69.7(2) . . ?
C16 C20 Fe1 69.50(19) . . ?
C29 C20 H20 125.8 . . ?
C16 C20 H20 125.8 . . ?
Fe1 C20 H20 126.6 . . ?
C34 C22 C1 120.6(3) . . ?
C34 C22 H22 119.7 . . ?
C1 C22 H22 119.7 . . ?
C23 O2 C27 110.4(14) . . ?
C27 C2O2 C23 102.3(16) . . ?
C27 C2O2 H2O2 128.9 . . ?
C23 C2O2 H2O2 128.9 . . ?
C7 C24 C23 103(2) . . ?
C7 C24 H24 128.4 . . ?
C23 C24 H24 128.4 . . ?
C23 O24C C7 105.9(13) . . ?
C36 C26 C12 107.9(3) . . ?
C36 C26 Fe1 70.1(2) . . ?
C12 C26 Fe1 68.74(19) . . ?
C36 C26 H26 126.0 . . ?
C12 C26 H26 126.0 . . ?
Fe1 C26 H26 126.7 . . ?
C4 C28 C21 120.4(3) . . ?
C4 C28 H28 119.8 . . ?
C21 C28 H28 119.8 . . ?
C14 C30 C38 120.4(3) . . ?
C14 C30 H30 119.8 . . ?
C38 C30 H30 119.8 . . ?
C11 C32 C41 120.2(3) . . ?
C11 C32 H32 119.9 . . ?
C41 C32 H32 119.9 . . ?
C22 C34 C25 120.3(3) . . ?
C22 C34 H34 119.9 . . ?
C25 C34 H34 119.9 . . ?
C26 C36 C15 108.8(3) . . ?
C26 C36 Fe1 69.58(19) . . ?
C15 C36 Fe1 69.87(18) . . ?
C26 C36 H36 125.6 . . ?
C15 C36 H36 125.6 . . ?
Fe1 C36 H36 126.5 . . ?
C3 C38 C30 120.3(4) . . ?
C3 C38 H38 119.9 . . ?
C30 C38 H38 119.9 . . ?
C19 C40 C8 120.9(4) . . ?
C19 C40 H40 119.5 . . ?
C8 C40 H40 119.5 . . ?
C32 C41 C4 120.5(3) . . ?
C32 C41 H41 119.8 . . ?
C4 C41 H41 119.8 . . ?
C11 C21 C28 119.8(4) . . ?
C11 C21 H21 120.1 . . ?
C28 C21 H21 120.1 . . ?
C32 C11 C21 120.0(3) . . ?
C32 C11 H11 120.0 . . ?
C21 C11 H11 120.0 . . ?
O24C C23 C2O2 115.4(13) . . ?
O24C C23 C2 121.9(9) . . ?
O2 C23 C2 125.2(10) . . ?
C2O2 C23 C2 122.7(10) . . ?
O2 C23 C24 105.5(15) . . ?
C2 C23 C24 129.3(11) . . ?
C38 C3 C35 120.1(3) . . ?
C38 C3 H3 119.9 . . ?
C35 C3 H3 119.9 . . ?
C34 C25 C10 119.9(3) . . ?
C34 C25 H25 120.1 . . ?
C10 C25 H25 120.1 . . ?
C8 C13 C37 119.3(5) . . ?
C8 C13 H13 120.4 . . ?
C37 C13 H13 120.4 . . ?
C7 C27 O2 105.9(8) . . ?
C7 C27 C2O2 111.2(10) . . ?
C7 C27 H27 127.0 . . ?
O2 C27 H27 127.0 . . ?
C7 C27 H27A 124.4 . . ?
C2O2 C27 H27A 124.4 . . ?
C24 C7 C27 114.3(12) . . ?
C27 C7 O24C 104.8(7) . . ?
C24 C7 H7A 122.9 . . ?
C27 C7 H7A 122.9 . . ?
C27 C7 H7B 127.6 . . ?
O24C C7 H7B 127.6 . . ?
C20 C29 C31 108.6(3) . . ?
C20 C29 Fe1 69.9(2) . . ?
C31 C29 Fe1 69.75(19) . . ?
C20 C29 H29 125.7 . . ?
C31 C29 H29 125.7 . . ?
Fe1 C29 H29 126.2 . . ?
C36 C15 C18 107.8(3) . . ?
C36 C15 Fe1 69.70(19) . . ?
C18 C15 Fe1 68.77(17) . . ?
C36 C15 H15 126.1 . . ?
C18 C15 H15 126.1 . . ?
Fe1 C15 H15 127.0 . . ?
C29 C31 C9 107.7(3) . . ?
C29 C31 Fe1 69.55(19) . . ?
C9 C31 Fe1 69.53(18) . . ?
C29 C31 H31 126.2 . . ?
C9 C31 H31 126.2 . . ?
Fe1 C31 H31 126.3 . . ?
O1 C2 C23 118.7(3) . . ?
O1 C2 S1 124.2(3) . . ?
C23 C2 S1 117.1(3) . . ?
N1 C33 C5 177.2(7) . . ?
C35 C17 C14 120.5(4) . . ?
C35 C17 H17 119.8 . . ?
C14 C17 H17 119.8 . . ?
C3 C35 C17 120.0(4) . . ?
C3 C35 H35 120.0 . . ?
C17 C35 H35 120.0 . . ?
C31 C9 C16 107.8(3) . . ?
C31 C9 P1 128.5(3) . . ?
C16 C9 P1 123.4(3) . . ?
C31 C9 Fe1 69.67(19) . . ?
C16 C9 Fe1 69.29(18) . . ?
P1 C9 Fe1 121.88(16) . . ?
C39 C37 C13 120.5(5) . . ?
C39 C37 H37 119.7 . . ?
C13 C37 H37 119.7 . . ?
C40 C19 C39 119.7(5) . . ?
C40 C19 H19 120.2 . . ?
C39 C19 H19 120.2 . . ?
C37 C39 C19 120.4(4) . . ?
C37 C39 H39 119.8 . . ?
C19 C39 H39 119.8 . . ?
C33 C5 H5A 109.5 . . ?
C33 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C33 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
C9 P1 C1 C6 109.3(2) . . . . ?
C8 P1 C1 C6 -141.3(3) . . . . ?
Cu1 P1 C1 C6 -15.9(3) . . . . ?
C9 P1 C1 C22 -71.6(3) . . . . ?
C8 P1 C1 C22 37.8(3) . . . . ?
Cu1 P1 C1 C22 163.1(2) . . . . ?
C18 P2 C4 C28 115.1(3) . . . . ?
C14 P2 C4 C28 -136.5(3) . . . . ?
Cu1 P2 C4 C28 -5.8(3) . . . . ?
C18 P2 C4 C41 -65.2(3) . . . . ?
C14 P2 C4 C41 43.2(3) . . . . ?
Cu1 P2 C4 C41 174.0(2) . . . . ?
C22 C1 C6 C10 1.1(4) . . . . ?
P1 C1 C6 C10 -179.8(2) . . . . ?
C9 P1 C8 C13 20.8(3) . . . . ?
C1 P1 C8 C13 -87.2(3) . . . . ?
Cu1 P1 C8 C13 150.2(3) . . . . ?
C9 P1 C8 C40 -158.4(3) . . . . ?
C1 P1 C8 C40 93.5(3) . . . . ?
Cu1 P1 C8 C40 -29.1(3) . . . . ?
C1 C6 C10 C25 -0.3(5) . . . . ?
C18 P2 C14 C30 -4.7(3) . . . . ?
C4 P2 C14 C30 -113.6(3) . . . . ?
Cu1 P2 C14 C30 118.3(3) . . . . ?
C18 P2 C14 C17 176.9(3) . . . . ?
C4 P2 C14 C17 68.0(3) . . . . ?
Cu1 P2 C14 C17 -60.1(3) . . . . ?
C26 C12 C18 C15 0.1(4) . . . . ?
Fe1 C12 C18 C15 -60.1(2) . . . . ?
C26 C12 C18 P2 177.3(2) . . . . ?
Fe1 C12 C18 P2 117.1(2) . . . . ?
C26 C12 C18 Fe1 60.2(2) . . . . ?
C4 P2 C18 C15 14.6(3) . . . . ?
C14 P2 C18 C15 -93.3(3) . . . . ?
Cu1 P2 C18 C15 138.2(3) . . . . ?
C4 P2 C18 C12 -161.9(3) . . . . ?
C14 P2 C18 C12 90.3(3) . . . . ?
Cu1 P2 C18 C12 -38.2(3) . . . . ?
C4 P2 C18 Fe1 -76.9(2) . . . . ?
C14 P2 C18 Fe1 175.22(18) . . . . ?
Cu1 P2 C18 Fe1 46.7(2) . . . . ?
C9 C16 C20 C29 -0.5(4) . . . . ?
Fe1 C16 C20 C29 59.0(3) . . . . ?
C9 C16 C20 Fe1 -59.5(2) . . . . ?
C6 C1 C22 C34 -1.2(4) . . . . ?
P1 C1 C22 C34 179.8(2) . . . . ?
C18 C12 C26 C36 -0.4(4) . . . . ?
Fe1 C12 C26 C36 59.3(2) . . . . ?
C18 C12 C26 Fe1 -59.7(2) . . . . ?
C41 C4 C28 C21 0.2(5) . . . . ?
P2 C4 C28 C21 179.9(3) . . . . ?
C17 C14 C30 C38 1.0(5) . . . . ?
P2 C14 C30 C38 -177.4(3) . . . . ?
C1 C22 C34 C25 0.5(5) . . . . ?
C12 C26 C36 C15 0.6(4) . . . . ?
Fe1 C26 C36 C15 59.1(2) . . . . ?
C12 C26 C36 Fe1 -58.5(2) . . . . ?
C14 C30 C38 C3 -1.2(6) . . . . ?
C13 C8 C40 C19 1.6(5) . . . . ?
P1 C8 C40 C19 -179.1(3) . . . . ?
C11 C32 C41 C4 0.1(5) . . . . ?
C28 C4 C41 C32 0.1(5) . . . . ?
P2 C4 C41 C32 -179.7(3) . . . . ?
C4 C28 C21 C11 -0.5(5) . . . . ?
C41 C32 C11 C21 -0.5(6) . . . . ?
C28 C21 C11 C32 0.7(6) . . . . ?
C7 O24C C23 C2O2 -1.7(17) . . . . ?
C7 O24C C23 C2 -178.5(5) . . . . ?
C27 O2 C23 C2 179.4(7) . . . . ?
C27 O2 C23 C24 2.1(17) . . . . ?
C27 C2O2 C23 O24C -2.1(19) . . . . ?
C27 C2O2 C23 C2 174.7(7) . . . . ?
C7 C24 C23 O2 3.3(18) . . . . ?
C7 C24 C23 C2 -173.8(7) . . . . ?
C30 C38 C3 C35 0.7(6) . . . . ?
C22 C34 C25 C10 0.4(5) . . . . ?
C6 C10 C25 C34 -0.4(5) . . . . ?
C40 C8 C13 C37 -1.2(5) . . . . ?
P1 C8 C13 C37 179.5(3) . . . . ?
C23 O2 C27 C7 -6.7(15) . . . . ?
C23 C2O2 C27 C7 5.5(16) . . . . ?
C23 C24 C7 C27 -7.9(17) . . . . ?
O2 C27 C7 C24 9.5(15) . . . . ?
C2O2 C27 C7 O24C -6.4(13) . . . . ?
C23 O24C C7 C27 5.0(13) . . . . ?
C16 C20 C29 C31 0.3(4) . . . . ?
Fe1 C20 C29 C31 59.2(2) . . . . ?
C16 C20 C29 Fe1 -58.9(2) . . . . ?
C26 C36 C15 C18 -0.5(4) . . . . ?
Fe1 C36 C15 C18 58.4(2) . . . . ?
C26 C36 C15 Fe1 -58.9(2) . . . . ?
C12 C18 C15 C36 0.2(4) . . . . ?
P2 C18 C15 C36 -176.7(2) . . . . ?
Fe1 C18 C15 C36 -59.0(2) . . . . ?
C12 C18 C15 Fe1 59.2(2) . . . . ?
P2 C18 C15 Fe1 -117.7(3) . . . . ?
C20 C29 C31 C9 0.0(4) . . . . ?
Fe1 C29 C31 C9 59.3(2) . . . . ?
C20 C29 C31 Fe1 -59.3(2) . . . . ?
O24C C23 C2 O1 174.4(10) . . . . ?
O2 C23 C2 O1 6.8(12) . . . . ?
C2O2 C23 C2 O1 -2.2(12) . . . . ?
C24 C23 C2 O1 -176.6(12) . . . . ?
O24C C23 C2 S1 -4.1(11) . . . . ?
O2 C23 C2 S1 -171.7(11) . . . . ?
C2O2 C23 C2 S1 179.3(11) . . . . ?
C24 C23 C2 S1 4.9(13) . . . . ?
Cu1 S1 C2 O1 7.8(4) . . . . ?
Cu1 S1 C2 C23 -173.8(3) . . . . ?
C30 C14 C17 C35 -0.2(6) . . . . ?
P2 C14 C17 C35 178.3(3) . . . . ?
C38 C3 C35 C17 0.1(7) . . . . ?
C14 C17 C35 C3 -0.4(7) . . . . ?
C29 C31 C9 C16 -0.3(4) . . . . ?
Fe1 C31 C9 C16 59.0(2) . . . . ?
C29 C31 C9 P1 -174.5(3) . . . . ?
Fe1 C31 C9 P1 -115.1(3) . . . . ?
C29 C31 C9 Fe1 -59.3(2) . . . . ?
C20 C16 C9 C31 0.5(4) . . . . ?
Fe1 C16 C9 C31 -59.2(2) . . . . ?
C20 C16 C9 P1 175.0(2) . . . . ?
Fe1 C16 C9 P1 115.3(2) . . . . ?
C20 C16 C9 Fe1 59.7(2) . . . . ?
C8 P1 C9 C31 -110.4(3) . . . . ?
C1 P1 C9 C31 -1.8(3) . . . . ?
Cu1 P1 C9 C31 120.4(3) . . . . ?
C8 P1 C9 C16 76.3(3) . . . . ?
C1 P1 C9 C16 -175.1(3) . . . . ?
Cu1 P1 C9 C16 -52.9(3) . . . . ?
C8 P1 C9 Fe1 161.2(2) . . . . ?
C1 P1 C9 Fe1 -90.2(2) . . . . ?
Cu1 P1 C9 Fe1 32.0(2) . . . . ?
C8 C13 C37 C39 -0.1(6) . . . . ?
C8 C40 C19 C39 -0.7(6) . . . . ?
C13 C37 C39 C19 1.0(7) . . . . ?
C40 C19 C39 C37 -0.6(7) . . . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2176458'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-09-03 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H50 Cu2 O4 P4 S2'
_chemical_formula_sum            'C62 H54 Cu2 O4 P4 S2'
_chemical_formula_weight         1174.12
_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'
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'
O O 0.0106 0.0060 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6525(9)
_cell_length_b                   10.3327(3)
_cell_length_c                   22.7374(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.882(2)
_cell_angle_gamma                90
_cell_volume                     5254.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.309
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.7573.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                4999
_reflns_number_total             6541
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+9.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C14(H14), C24(H24), C25(H25), C32(H32), C8(H8), C30(H30),
 C16(H16), C31(H31), C15(H15), C10(H10), C18(H18), C11(H11), C28(H28), C20(H20),
  C12(H12), C19(H19), C23(H23), C17(H17), C9(H9), C29(H29), C3(H3), C4(H4),
 C5(H5)
;
_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
Cu Cu 0.30941(2) 0.73992(3) 0.52753(2) 0.02109(9) Uani 1 1 d . . . . .
S1 S 0.25505(3) 0.89610(6) 0.55577(3) 0.02533(14) Uani 1 1 d . . . . .
P2 P 0.38313(3) 0.81668(7) 0.50207(3) 0.02300(14) Uani 1 1 d . . . . .
P1 P 0.37869(3) 0.65038(7) 0.61917(3) 0.02508(15) Uani 1 1 d . . . . .
C21 C 0.39824(11) 0.7477(3) 0.43620(12) 0.0257(5) Uani 1 1 d . . . . .
C27 C 0.39108(12) 0.9904(3) 0.49469(12) 0.0277(6) Uani 1 1 d . . . . .
O1 O 0.24413(8) 0.69732(18) 0.62459(8) 0.0291(4) Uani 1 1 d . . . . .
C26 C 0.38986(13) 0.8152(3) 0.38055(13) 0.0324(6) Uani 1 1 d . . . . .
H26 H 0.377332 0.900959 0.376120 0.039 Uiso 1 1 calc R U . . .
C22 C 0.41665(14) 0.6198(3) 0.44157(14) 0.0363(7) Uani 1 1 d . . . . .
H22 H 0.421487 0.572692 0.478299 0.044 Uiso 1 1 calc R U . . .
C13 C 0.38079(12) 0.4745(3) 0.63000(12) 0.0296(6) Uani 1 1 d . . . . .
C2 C 0.25243(12) 0.8994(3) 0.67511(12) 0.0333(6) Uani 1 1 d . . . . .
C14 C 0.32844(15) 0.4059(3) 0.59426(15) 0.0424(7) Uani 1 1 d . . . . .
H14 H 0.294184 0.450817 0.567606 0.051 Uiso 1 1 calc R U . . .
C24 C 0.41886(14) 0.6302(3) 0.33723(15) 0.0416(7) Uani 1 1 d . . . . .
H24 H 0.425648 0.590761 0.304179 0.050 Uiso 1 1 calc R U . . .
C25 C 0.39999(14) 0.7559(3) 0.33094(14) 0.0390(7) Uani 1 1 d . . . . .
H25 H 0.393895 0.802008 0.293543 0.047 Uiso 1 1 calc R U . . .
C7 C 0.39262(11) 0.7192(3) 0.69841(12) 0.0265(5) Uani 1 1 d . . . . .
C32 C 0.34097(14) 1.0554(3) 0.45284(14) 0.0374(7) Uani 1 1 d . . . . .
H32 H 0.305961 1.009918 0.429172 0.045 Uiso 1 1 calc R U . . .
C8 C 0.37145(12) 0.6599(3) 0.73950(12) 0.0324(6) Uani 1 1 d . . . . .
H8 H 0.354185 0.578190 0.729343 0.039 Uiso 1 1 calc R U . . .
C30 C 0.39350(19) 1.2573(3) 0.48100(18) 0.0505(9) Uani 1 1 d . . . . .
H30 H 0.393970 1.346788 0.476754 0.061 Uiso 1 1 calc R U . . .
C16 C 0.37712(19) 0.2051(4) 0.63664(19) 0.0544(10) Uani 1 1 d . . . . .
H16 H 0.375849 0.115539 0.640078 0.065 Uiso 1 1 calc R U . . .
C31 C 0.34244(18) 1.1889(3) 0.44578(17) 0.0505(8) Uani 1 1 d . . . . .
H31 H 0.308550 1.231945 0.416960 0.061 Uiso 1 1 calc R U . . .
C15 C 0.32650(19) 0.2721(3) 0.59770(17) 0.0517(9) Uani 1 1 d . . . . .
H15 H 0.291140 0.227982 0.573788 0.062 Uiso 1 1 calc R U . . .
C10 C 0.40181(13) 0.8412(3) 0.81172(13) 0.0401(7) Uani 1 1 d . . . . .
H10 H 0.404972 0.881892 0.849513 0.048 Uiso 1 1 calc R U . . .
C18 C 0.43150(15) 0.4050(3) 0.66744(17) 0.0492(8) Uani 1 1 d . . . . .
H18 H 0.467316 0.447978 0.690901 0.059 Uiso 1 1 calc R U . . .
C11 C 0.42346(14) 0.9017(3) 0.77151(15) 0.0426(7) Uani 1 1 d . . . . .
H11 H 0.441310 0.982752 0.782338 0.051 Uiso 1 1 calc R U . . .
C28 C 0.44288(14) 1.0601(3) 0.52912(16) 0.0431(7) Uani 1 1 d . . . . .
H28 H 0.477276 1.017065 0.556900 0.052 Uiso 1 1 calc R U . . .
C20 C 0.45190(12) 0.7652(3) 0.57011(12) 0.0300(6) Uani 1 1 d . . . . .
H20 H 0.488708 0.791375 0.572045 0.036 Uiso 1 1 calc R U . . .
C12 C 0.41837(13) 0.8407(3) 0.71497(14) 0.0355(6) Uani 1 1 d . . . . .
H12 H 0.432464 0.882046 0.687826 0.043 Uiso 1 1 calc R U . . .
C19 C 0.44990(12) 0.6906(3) 0.61689(12) 0.0321(6) Uani 1 1 d . . . . .
H19 H 0.485269 0.658514 0.648850 0.039 Uiso 1 1 calc R U . . .
C23 C 0.42791(15) 0.5613(3) 0.39340(16) 0.0445(8) Uani 1 1 d . . . . .
H23 H 0.441473 0.476228 0.398277 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4289(2) 0.2701(4) 0.6701(2) 0.0626(11) Uani 1 1 d . . . . .
H17 H 0.463367 0.223964 0.695140 0.075 Uiso 1 1 calc R U . . .
C9 C 0.37585(14) 0.7219(3) 0.79586(13) 0.0387(7) Uani 1 1 d . . . . .
H9 H 0.361061 0.681773 0.822715 0.046 Uiso 1 1 calc R U . . .
C29 C 0.44392(16) 1.1936(3) 0.52252(19) 0.0506(9) Uani 1 1 d . . . . .
H29 H 0.478734 1.239782 0.546211 0.061 Uiso 1 1 calc R U . . .
C3 C 0.26337(14) 1.0231(3) 0.69035(15) 0.0428(7) Uani 1 1 d . . . . .
H3 H 0.271256 1.086112 0.665765 0.051 Uiso 1 1 calc R U . . .
C4 C 0.26092(15) 1.0425(4) 0.75086(15) 0.0470(8) Uani 1 1 d . . . . .
H4 H 0.267927 1.119402 0.774129 0.056 Uiso 1 1 calc R U . . .
C5 C 0.24660(15) 0.9286(4) 0.76780(14) 0.0517(9) Uani 1 1 d . . . . .
H5 H 0.241127 0.913821 0.805294 0.062 Uiso 1 1 calc R U . . .
O2 O 0.24105(10) 0.8365(2) 0.72268(9) 0.0462(6) Uani 1 1 d . . . . .
C1 C 0.24995(11) 0.8147(3) 0.62179(11) 0.0244(5) Uani 1 1 d . . . . .


_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
Cu Cu 2.6655(6) 7_566 ?
Cu S1 2.3530(7) . ?
Cu S1 2.3569(7) 7_566 ?
Cu P2 2.2700(6) . ?
Cu P1 2.2627(7) . ?
S1 C1 1.771(2) . ?
P2 C21 1.833(2) . ?
P2 C27 1.821(3) . ?
P2 C20 1.829(3) . ?
P1 C13 1.832(3) . ?
P1 C7 1.830(3) . ?
P1 C19 1.826(3) . ?
C21 C26 1.382(3) . ?
C21 C22 1.386(4) . ?
C27 C32 1.376(4) . ?
C27 C28 1.386(4) . ?
O1 C1 1.226(3) . ?
C26 C25 1.395(4) . ?
C22 C23 1.378(4) . ?
C13 C14 1.395(4) . ?
C13 C18 1.381(4) . ?
C2 C3 1.322(4) . ?
C2 O2 1.388(3) . ?
C2 C1 1.475(3) . ?
C14 C15 1.387(4) . ?
C24 C25 1.366(4) . ?
C24 C23 1.396(4) . ?
C7 C8 1.390(3) . ?
C7 C12 1.385(4) . ?
C32 C31 1.390(4) . ?
C8 C9 1.395(4) . ?
C30 C31 1.370(5) . ?
C30 C29 1.372(5) . ?
C16 C15 1.375(5) . ?
C16 C17 1.358(6) . ?
C10 C11 1.386(4) . ?
C10 C9 1.366(5) . ?
C18 C17 1.398(5) . ?
C11 C12 1.389(4) . ?
C28 C29 1.389(5) . ?
C20 C19 1.331(4) . ?
C3 C4 1.417(4) . ?
C4 C5 1.331(5) . ?
C5 O2 1.363(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu Cu 55.462(19) 7_566 7_566 ?
S1 Cu Cu 55.602(19) . 7_566 ?
S1 Cu S1 111.06(2) . 7_566 ?
P2 Cu Cu 133.82(2) . 7_566 ?
P2 Cu S1 116.04(3) . . ?
P2 Cu S1 110.17(2) . 7_566 ?
P1 Cu Cu 135.98(2) . 7_566 ?
P1 Cu S1 108.97(2) . . ?
P1 Cu S1 119.25(3) . 7_566 ?
P1 Cu P2 90.15(3) . . ?
Cu S1 Cu 68.94(2) . 7_566 ?
C1 S1 Cu 97.69(9) . 7_566 ?
C1 S1 Cu 99.06(9) . . ?
C21 P2 Cu 122.16(8) . . ?
C27 P2 Cu 119.78(8) . . ?
C27 P2 C21 103.96(11) . . ?
C27 P2 C20 105.52(13) . . ?
C20 P2 Cu 103.85(8) . . ?
C20 P2 C21 98.24(12) . . ?
C13 P1 Cu 119.81(9) . . ?
C7 P1 Cu 120.25(9) . . ?
C7 P1 C13 105.69(12) . . ?
C19 P1 Cu 104.06(9) . . ?
C19 P1 C13 104.86(13) . . ?
C19 P1 C7 98.92(12) . . ?
C26 C21 P2 123.3(2) . . ?
C26 C21 C22 118.6(2) . . ?
C22 C21 P2 118.07(19) . . ?
C32 C27 P2 116.4(2) . . ?
C32 C27 C28 118.9(3) . . ?
C28 C27 P2 124.7(2) . . ?
C21 C26 C25 120.7(3) . . ?
C23 C22 C21 121.1(3) . . ?
C14 C13 P1 117.3(2) . . ?
C18 C13 P1 124.4(2) . . ?
C18 C13 C14 118.1(3) . . ?
C3 C2 O2 109.6(2) . . ?
C3 C2 C1 136.2(3) . . ?
O2 C2 C1 114.2(3) . . ?
C15 C14 C13 121.3(3) . . ?
C25 C24 C23 119.8(3) . . ?
C24 C25 C26 120.1(3) . . ?
C8 C7 P1 121.5(2) . . ?
C12 C7 P1 119.65(19) . . ?
C12 C7 C8 118.4(2) . . ?
C27 C32 C31 120.3(3) . . ?
C7 C8 C9 120.6(3) . . ?
C31 C30 C29 119.9(3) . . ?
C17 C16 C15 119.8(3) . . ?
C30 C31 C32 120.4(3) . . ?
C16 C15 C14 119.7(4) . . ?
C9 C10 C11 120.0(3) . . ?
C13 C18 C17 119.9(4) . . ?
C10 C11 C12 119.7(3) . . ?
C27 C28 C29 120.6(3) . . ?
C19 C20 P2 120.8(2) . . ?
C7 C12 C11 121.0(3) . . ?
C20 C19 P1 120.9(2) . . ?
C22 C23 C24 119.7(3) . . ?
C16 C17 C18 121.2(4) . . ?
C10 C9 C8 120.2(3) . . ?
C30 C29 C28 119.9(3) . . ?
C2 C3 C4 107.7(3) . . ?
C5 C4 C3 106.3(3) . . ?
C4 C5 O2 110.7(3) . . ?
C5 O2 C2 105.7(3) . . ?
O1 C1 S1 124.43(18) . . ?
O1 C1 C2 120.6(2) . . ?
C2 C1 S1 115.0(2) . . ?

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
C14 H14 S1 0.93 3.00 3.761(3) 140.6 7_566 yes
C14 H14 S1 0.93 3.00 3.761(3) 140.6 7_566 yes
C32 H32 O1 0.93 2.52 3.349(4) 149.0 7_566 yes
C32 H32 O1 0.93 2.52 3.349(4) 149.0 7_566 yes
C4 H4 O1 0.93 2.57 3.300(3) 135.5 4_556 yes
C4 H4 O1 0.93 2.57 3.300(3) 135.5 4_556 yes
C4 H4 O2 0.93 2.26 3.101(4) 150.5 4_556 yes
C4 H4 O2 0.93 2.26 3.101(4) 150.5 4_556 yes

_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_1febd_0m
_database_code_depnum_ccdc_archive 'CCDC 2170596'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-09-03 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C41 H33 Cu O2 P2 S, 0.5(H2 O)'
_chemical_formula_sum            'C41 H34 Cu O2.5 P2 S'
_chemical_formula_weight         724.285
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   36.355(3)
_cell_length_b                   10.0557(9)
_cell_length_c                   24.884(2)
_cell_angle_alpha                90
_cell_angle_beta                 131.963(2)
_cell_angle_gamma                90
_cell_volume                     6764.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.18
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1268 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8829.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            deep-yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       Rod-shape
_exptl_crystal_F_000             3006.990
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.22
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.9974
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50956
_diffrn_reflns_point_group_measured_fraction_full 0.9974
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              35
_reflns_limit_h_min              -47
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6187
_reflns_number_total             7743
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5551
_refine_diff_density_min         -0.4670
_refine_diff_density_rms         0.1082
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             6.7581
_refine_ls_goodness_of_fit_ref   1.0990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.0853
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+19.1474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0886
_olex2_refinement_description    
;
1. Shared sites
{C37A, C37}
2. Others
 Fixed Sof: OW(0.5) HWa(0.5) HWb(0.5)
 Fixed U12: OW(0)
 Fixed U23: OW(0)
 Fixed X: OW(0.5)
 Fixed Z: OW(0.75)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu01 Cu 0.636383(10) 0.54571(3) 0.727738(14) 0.01286(7) Uani 1.000000 1 D . . .
S1 S 0.59906(2) 0.74844(6) 0.70564(3) 0.02025(13) Uani 1.000000 1 D U . .
P1 P 0.62665(2) 0.45790(6) 0.63466(3) 0.01316(12) Uani 1.000000 1 . . . .
P2 P 0.68364(2) 0.46401(6) 0.84213(3) 0.01246(12) Uani 1.000000 1 . . . .
OW O 0.5 0.4133(3) 0.75 0.0334(6) Uani 1.000000 2 S T P .
O1 O 0.5537(4) 0.5555(6) 0.7161(6) 0.0335(15) Uani 0.683(7) 1 D U . 1
C7 C 0.68676(8) 0.4462(2) 0.66025(11) 0.0133(4) Uani 1.000000 1 . . . .
C12 C 0.70966(8) 0.3257(2) 0.67085(12) 0.0156(4) Uani 1.000000 1 . . . .
C8 C 0.71276(8) 0.5648(2) 0.67729(12) 0.0158(5) Uani 1.000000 1 . . . .
C19 C 0.74892(8) 0.4327(2) 0.89107(12) 0.0139(4) Uani 1.000000 1 . . . .
C1 C 0.58948(8) 0.5480(2) 0.54900(12) 0.0154(4) Uani 1.000000 1 . . . .
C9 C 0.76108(9) 0.5620(2) 0.70601(12) 0.0193(5) Uani 1.000000 1 . . . .
C33 C 0.69921(8) 0.5762(2) 1.01565(12) 0.0179(5) Uani 1.000000 1 . . . .
C13 C 0.60287(8) 0.2883(2) 0.60952(12) 0.0143(4) Uani 1.000000 1 . . . .
C25 C 0.65978(8) 0.3031(2) 0.84068(12) 0.0151(4) Uani 1.000000 1 . . . .
C24 C 0.78222(9) 0.3874(2) 0.96244(12) 0.0191(5) Uani 1.000000 1 . . . .
C20 C 0.76588(8) 0.4535(2) 0.85550(12) 0.0166(4) Uani 1.000000 1 . . . .
C32 C 0.69385(8) 0.4992(2) 0.96458(12) 0.0166(5) Uani 1.000000 1 . . . .
C22 C 0.84756(9) 0.3823(2) 0.96065(13) 0.0218(5) Uani 1.000000 1 . . . .
C34 C 0.69586(8) 0.7136(2) 1.00925(13) 0.0191(5) Uani 1.000000 1 . . . .
C36 C 0.68302(8) 0.6977(2) 0.90136(12) 0.0171(5) Uani 1.000000 1 . . . .
C11 C 0.75828(8) 0.3240(2) 0.69922(12) 0.0182(5) Uani 1.000000 1 . . . .
C18 C 0.60720(8) 0.2126(2) 0.66030(12) 0.0163(5) Uani 1.000000 1 . . . .
C6 C 0.59790(9) 0.5349(2) 0.50190(13) 0.0209(5) Uani 1.000000 1 . . . .
C17 C 0.59063(8) 0.0820(2) 0.64557(13) 0.0194(5) Uani 1.000000 1 . . . .
C16 C 0.56887(9) 0.0264(2) 0.57939(13) 0.0212(5) Uani 1.000000 1 . . . .
C31 C 0.68625(8) 0.5596(2) 0.90716(12) 0.0139(4) Uani 1.000000 1 . . . .
C2 C 0.55114(8) 0.6287(2) 0.52918(13) 0.0207(5) Uani 1.000000 1 . . . .
C23 C 0.83096(9) 0.3612(2) 0.99656(13) 0.0212(5) Uani 1.000000 1 . . . .
C35 C 0.68769(9) 0.7744(2) 0.95214(13) 0.0204(5) Uani 1.000000 1 . . . .
C3 C 0.52140(9) 0.6938(3) 0.46318(14) 0.0268(6) Uani 1.000000 1 . . . .
C4 C 0.52910(9) 0.6788(3) 0.41630(13) 0.0277(6) Uani 1.000000 1 . . . .
C30 C 0.61100(9) 0.2987(2) 0.81206(13) 0.0205(5) Uani 1.000000 1 . . . .
C14 C 0.58074(9) 0.2310(3) 0.54278(13) 0.0240(5) Uani 1.000000 1 . . . .
C5 C 0.56766(9) 0.5989(3) 0.43573(13) 0.0252(5) Uani 1.000000 1 . . . .
C26 C 0.68552(9) 0.1847(2) 0.85890(12) 0.0168(5) Uani 1.000000 1 . . . .
C21 C 0.81510(9) 0.4299(3) 0.89031(13) 0.0218(5) Uani 1.000000 1 . . . .
C10 C 0.78396(9) 0.4415(3) 0.71745(12) 0.0206(5) Uani 1.000000 1 . . . .
C27 C 0.66278(9) 0.0634(2) 0.84727(13) 0.0205(5) Uani 1.000000 1 . . . .
C29 C 0.58830(9) 0.1777(3) 0.80037(13) 0.0227(5) Uani 1.000000 1 . . . .
C15 C 0.56388(10) 0.1009(3) 0.52814(14) 0.0263(6) Uani 1.000000 1 . . . .
C37 C 0.5554(6) 0.6720(12) 0.7005(9) 0.0227(11) Uani 0.683(7) 1 D U . 1
C28 C 0.61407(10) 0.0601(2) 0.81728(13) 0.0239(5) Uani 1.000000 1 . . . .
C38A C 0.5141(3) 0.7556(10) 0.6789(5) 0.0228(8) Uani 0.683(7) 1 D U . 1
O2A O 0.47710(12) 0.6859(4) 0.6707(2) 0.0379(10) Uani 0.683(7) 1 D U . 1
C39A C 0.5002(2) 0.8821(6) 0.6589(3) 0.0268(12) Uani 0.683(7) 1 D U . 1
C40A C 0.4542(2) 0.8981(7) 0.6410(3) 0.0342(15) Uani 0.683(7) 1 D U . 1
C41A C 0.44152(17) 0.7779(6) 0.6475(2) 0.0414(13) Uani 0.683(7) 1 D U . 1
O1A O 0.5564(10) 0.5547(15) 0.7047(15) 0.033(2) Uani 0.317(7) 1 D U . 2
C37A C 0.5512(13) 0.677(3) 0.700(2) 0.0225(12) Uani 0.317(7) 1 D U . 2
C38B C 0.5087(7) 0.764(2) 0.6715(12) 0.0227(9) Uani 0.317(7) 1 D U . 2
O2B O 0.5165(3) 0.9054(8) 0.6736(4) 0.0222(18) Uani 0.317(7) 1 D U . 2
C39B C 0.4649(4) 0.7408(12) 0.6505(6) 0.029(2) Uani 0.317(7) 1 D U . 2
C40B C 0.4399(4) 0.8649(13) 0.6301(6) 0.022(3) Uani 0.317(7) 1 D U . 2
C41B C 0.4727(3) 0.9607(10) 0.6473(4) 0.027(2) Uani 0.317(7) 1 D U . 2
H8 H 0.69751(8) 0.6459(2) 0.66929(12) 0.0190(5) Uiso 1.000000 1 R . . .
H9 H 0.77824(9) 0.6412(2) 0.71766(12) 0.0232(6) Uiso 1.000000 1 R . . .
H10 H 0.81656(9) 0.4398(3) 0.73739(12) 0.0248(6) Uiso 1.000000 1 R . . .
H11 H 0.77339(8) 0.2434(2) 0.70584(12) 0.0218(6) Uiso 1.000000 1 R . . .
H12 H 0.69260(8) 0.2463(2) 0.65905(12) 0.0187(5) Uiso 1.000000 1 R . . .
H2 H 0.54541(8) 0.6391(2) 0.56019(13) 0.0248(6) Uiso 1.000000 1 R . . .
H3 H 0.49592(9) 0.7483(3) 0.45037(14) 0.0321(7) Uiso 1.000000 1 R . . .
H4 H 0.50861(9) 0.7219(3) 0.37183(13) 0.0332(7) Uiso 1.000000 1 R . . .
H5 H 0.57306(9) 0.5886(3) 0.40434(13) 0.0302(7) Uiso 1.000000 1 R . . .
H6 H 0.62403(9) 0.4829(2) 0.51525(13) 0.0250(6) Uiso 1.000000 1 R . . .
H14 H 0.57729(9) 0.2804(3) 0.50803(13) 0.0288(6) Uiso 1.000000 1 R . . .
H15 H 0.54912(10) 0.0635(3) 0.48354(14) 0.0316(7) Uiso 1.000000 1 R . . .
H16 H 0.55760(9) -0.0610(2) 0.56933(13) 0.0254(6) Uiso 1.000000 1 R . . .
H17 H 0.59419(8) 0.0319(2) 0.68023(13) 0.0233(6) Uiso 1.000000 1 R . . .
H18 H 0.62138(8) 0.2500(2) 0.70467(12) 0.0196(5) Uiso 1.000000 1 R . . .
H20 H 0.74408(8) 0.4835(2) 0.80796(12) 0.0199(5) Uiso 1.000000 1 R . . .
H21 H 0.82623(9) 0.4461(3) 0.86642(13) 0.0261(6) Uiso 1.000000 1 R . . .
H22 H 0.88030(9) 0.3645(2) 0.98367(13) 0.0262(6) Uiso 1.000000 1 R . . .
H23 H 0.85267(9) 0.3293(2) 1.04375(13) 0.0255(6) Uiso 1.000000 1 R . . .
H24 H 0.77158(9) 0.3747(2) 0.98722(12) 0.0229(6) Uiso 1.000000 1 R . . .
H26 H 0.71816(9) 0.1866(2) 0.87899(12) 0.0202(6) Uiso 1.000000 1 R . . .
H27 H 0.68021(9) -0.0155(2) 0.85959(13) 0.0246(6) Uiso 1.000000 1 R . . .
H28 H 0.59866(10) -0.0212(2) 0.80848(13) 0.0287(6) Uiso 1.000000 1 R . . .
H29 H 0.55591(9) 0.1754(3) 0.78127(13) 0.0272(6) Uiso 1.000000 1 R . . .
H30 H 0.59373(9) 0.3774(2) 0.80082(13) 0.0246(6) Uiso 1.000000 1 R . . .
H36 H 0.67770(8) 0.7389(2) 0.86321(12) 0.0205(6) Uiso 1.000000 1 R . . .
H35 H 0.68534(9) 0.8665(2) 0.94776(13) 0.0245(6) Uiso 1.000000 1 R . . .
H34 H 0.69909(8) 0.7648(2) 1.04331(13) 0.0229(6) Uiso 1.000000 1 R . . .
H33 H 0.70508(8) 0.5356(2) 1.05435(12) 0.0215(6) Uiso 1.000000 1 R . . .
H32 H 0.69531(8) 0.4070(2) 0.96849(12) 0.0199(5) Uiso 1.000000 1 R . . .
H39A H 0.5174(2) 0.9476(6) 0.6571(3) 0.0322(14) Uiso 0.683(7) 1 R . . 1
H40A H 0.4364(2) 0.9767(7) 0.6275(3) 0.0410(18) Uiso 0.683(7) 1 R . . 1
H41A H 0.41238(17) 0.7596(6) 0.6375(2) 0.0497(16) Uiso 0.683(7) 1 R . . 1
H39B H 0.4527(4) 0.6584(12) 0.6494(6) 0.035(3) Uiso 0.317(7) 1 R . . 2
H40B H 0.4073(4) 0.8781(13) 0.6089(6) 0.026(3) Uiso 0.317(7) 1 R . . 2
H41B H 0.4663(3) 1.0515(10) 0.6418(4) 0.032(3) Uiso 0.317(7) 1 R . . 2
HWa H 0.510(4) 0.449(5) 0.731(6) 0.0500(9) Uiso 0.500000 1 G . . -1
HWb H 0.494(4) 0.479(4) 0.765(6) 0.0500(9) Uiso 0.500000 1 G . . -1


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
Cu01 S1 2.3025(7) . y
Cu01 P1 2.2746(6) . y
Cu01 P2 2.2780(6) . y
S1 C37 1.691(17) . ?
S1 C37A 1.80(4) . ?
P1 C7 1.826(2) . ?
P1 C1 1.827(2) . ?
P1 C13 1.823(2) . ?
P2 C19 1.830(2) . ?
P2 C25 1.825(2) . ?
P2 C31 1.829(2) . ?
OW HWa 0.8500 . ?
OW HWa 0.8500 2_656 ?
OW HWb 0.8500 . ?
OW HWb 0.8500 2_656 ?
O1 C37 1.249(14) . ?
C7 C12 1.392(3) . ?
C7 C8 1.399(3) . ?
C12 C11 1.398(3) . ?
C12 H12 0.9300 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C19 C24 1.397(3) . ?
C19 C20 1.392(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.388(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C33 C32 1.386(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9300 . ?
C13 C18 1.391(3) . ?
C13 C14 1.397(3) . ?
C25 C30 1.402(3) . ?
C25 C26 1.389(3) . ?
C24 C23 1.385(3) . ?
C24 H24 0.9300 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9300 . ?
C32 C31 1.400(3) . ?
C32 H32 0.9300 . ?
C22 C23 1.389(3) . ?
C22 C21 1.387(3) . ?
C22 H22 0.9300 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9300 . ?
C36 C31 1.393(3) . ?
C36 C35 1.391(3) . ?
C36 H36 0.9300 . ?
C11 C10 1.381(3) . ?
C11 H11 0.9300 . ?
C18 C17 1.389(3) . ?
C18 H18 0.9300 . ?
C6 C5 1.383(3) . ?
C6 H6 0.9300 . ?
C17 C16 1.381(3) . ?
C17 H17 0.9300 . ?
C16 C15 1.383(4) . ?
C16 H16 0.9300 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C23 H23 0.9300 . ?
C35 H35 0.9300 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C30 C29 1.387(3) . ?
C30 H30 0.9300 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9300 . ?
C29 C28 1.388(4) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C37 C38A 1.471(11) . ?
C28 H28 0.9300 . ?
C38A O2A 1.406(12) . ?
C38A C39A 1.336(10) . ?
O2A C41A 1.365(6) . ?
C39A C40A 1.421(8) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.342(8) . ?
C40A H40A 0.9300 . ?
C41A H41A 0.9300 . ?
O1A C37A 1.24(3) . ?
C37A C38B 1.48(2) . ?
C38B O2B 1.44(2) . ?
C38B C39B 1.32(2) . ?
O2B C41B 1.371(11) . ?
C39B C40B 1.423(16) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.360(13) . ?
C40B H40B 0.9300 . ?
C41B H41B 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
P1 Cu01 S1 115.78(2) . . y
P2 Cu01 S1 116.70(2) . . y
P2 Cu01 P1 127.32(2) . . y
C37 S1 Cu01 89.4(3) . . ?
C37A S1 Cu01 93.0(7) . . ?
C37A S1 C37 3.6(10) . . ?
C7 P1 Cu01 109.56(7) . . ?
C1 P1 Cu01 119.06(8) . . ?
C1 P1 C7 102.58(10) . . ?
C13 P1 Cu01 115.32(7) . . ?
C13 P1 C7 104.01(10) . . ?
C13 P1 C1 104.61(10) . . ?
C19 P2 Cu01 116.91(7) . . ?
C25 P2 Cu01 110.10(7) . . ?
C25 P2 C19 104.37(10) . . ?
C31 P2 Cu01 117.75(7) . . ?
C31 P2 C19 102.99(10) . . ?
C31 P2 C25 103.06(10) . . ?
HWa OW HWa 130(8) . 2_656 ?
HWb OW HWa 25.8 2_656 . ?
HWb OW HWa 104.5 2_656 2_656 ?
HWb OW HWa 104.5 . . ?
HWb OW HWa 25.8 . 2_656 ?
HWb OW HWb 79(9) 2_656 . ?
C12 C7 P1 123.13(17) . . ?
C8 C7 P1 117.35(17) . . ?
C8 C7 C12 119.2(2) . . ?
C11 C12 C7 120.0(2) . . ?
H12 C12 C7 119.99(13) . . ?
H12 C12 C11 119.99(14) . . ?
C9 C8 C7 120.4(2) . . ?
H8 C8 C7 119.80(13) . . ?
H8 C8 C9 119.80(14) . . ?
C24 C19 P2 122.55(17) . . ?
C20 C19 P2 118.66(16) . . ?
C20 C19 C24 118.8(2) . . ?
C6 C1 P1 121.63(17) . . ?
C2 C1 P1 119.22(17) . . ?
C2 C1 C6 119.1(2) . . ?
C10 C9 C8 120.2(2) . . ?
H9 C9 C8 119.91(14) . . ?
H9 C9 C10 119.91(14) . . ?
C34 C33 C32 120.2(2) . . ?
H33 C33 C32 119.89(14) . . ?
H33 C33 C34 119.89(14) . . ?
C18 C13 P1 117.42(17) . . ?
C14 C13 P1 123.91(18) . . ?
C14 C13 C18 118.7(2) . . ?
C30 C25 P2 117.46(17) . . ?
C26 C25 P2 123.05(17) . . ?
C26 C25 C30 119.1(2) . . ?
C23 C24 C19 120.5(2) . . ?
H24 C24 C19 119.76(13) . . ?
H24 C24 C23 119.76(14) . . ?
C21 C20 C19 120.7(2) . . ?
H20 C20 C19 119.64(13) . . ?
H20 C20 C21 119.64(13) . . ?
C31 C32 C33 120.3(2) . . ?
H32 C32 C33 119.85(14) . . ?
H32 C32 C31 119.85(13) . . ?
C21 C22 C23 119.7(2) . . ?
H22 C22 C23 120.14(14) . . ?
H22 C22 C21 120.14(14) . . ?
C35 C34 C33 120.0(2) . . ?
H34 C34 C33 119.99(14) . . ?
H34 C34 C35 119.99(14) . . ?
C35 C36 C31 120.6(2) . . ?
H36 C36 C31 119.72(13) . . ?
H36 C36 C35 119.72(14) . . ?
C10 C11 C12 120.3(2) . . ?
H11 C11 C12 119.86(14) . . ?
H11 C11 C10 119.86(14) . . ?
C17 C18 C13 120.8(2) . . ?
H18 C18 C13 119.59(13) . . ?
H18 C18 C17 119.59(14) . . ?
C5 C6 C1 120.5(2) . . ?
H6 C6 C1 119.74(13) . . ?
H6 C6 C5 119.74(15) . . ?
C16 C17 C18 119.9(2) . . ?
H17 C17 C18 120.03(14) . . ?
H17 C17 C16 120.03(14) . . ?
C15 C16 C17 119.8(2) . . ?
H16 C16 C17 120.08(14) . . ?
H16 C16 C15 120.08(14) . . ?
C32 C31 P2 122.24(17) . . ?
C36 C31 P2 118.76(17) . . ?
C36 C31 C32 118.9(2) . . ?
C3 C2 C1 120.0(2) . . ?
H2 C2 C1 120.01(14) . . ?
H2 C2 C3 120.01(15) . . ?
C22 C23 C24 120.3(2) . . ?
H23 C23 C24 119.84(14) . . ?
H23 C23 C22 119.84(14) . . ?
C36 C35 C34 120.0(2) . . ?
H35 C35 C34 120.02(14) . . ?
H35 C35 C36 120.02(14) . . ?
C4 C3 C2 120.8(2) . . ?
H3 C3 C2 119.58(15) . . ?
H3 C3 C4 119.58(15) . . ?
C5 C4 C3 119.8(2) . . ?
H4 C4 C3 120.12(15) . . ?
H4 C4 C5 120.12(15) . . ?
C29 C30 C25 120.5(2) . . ?
H30 C30 C25 119.76(14) . . ?
H30 C30 C29 119.76(15) . . ?
C15 C14 C13 120.3(2) . . ?
H14 C14 C13 119.87(14) . . ?
H14 C14 C15 119.87(15) . . ?
C4 C5 C6 119.8(2) . . ?
H5 C5 C6 120.12(15) . . ?
H5 C5 C4 120.12(15) . . ?
C27 C26 C25 120.4(2) . . ?
H26 C26 C25 119.79(13) . . ?
H26 C26 C27 119.79(14) . . ?
C22 C21 C20 120.0(2) . . ?
H21 C21 C20 120.02(13) . . ?
H21 C21 C22 120.02(14) . . ?
C11 C10 C9 119.9(2) . . ?
H10 C10 C9 120.03(14) . . ?
H10 C10 C11 120.03(14) . . ?
C28 C27 C26 120.0(2) . . ?
H27 C27 C26 120.00(14) . . ?
H27 C27 C28 120.00(14) . . ?
C28 C29 C30 119.8(2) . . ?
H29 C29 C30 120.09(15) . . ?
H29 C29 C28 120.09(14) . . ?
C14 C15 C16 120.5(2) . . ?
H15 C15 C16 119.77(14) . . ?
H15 C15 C14 119.77(15) . . ?
O1 C37 S1 129.9(9) . . ?
C38A C37 S1 116.4(9) . . ?
C38A C37 O1 113.5(13) . . ?
C29 C28 C27 120.2(2) . . ?
H28 C28 C27 119.92(14) . . ?
H28 C28 C29 119.92(14) . . ?
O2A C38A C37 114.3(9) . . ?
C39A C38A C37 136.1(11) . . ?
C39A C38A O2A 109.4(7) . . ?
C41A O2A C38A 105.6(5) . . ?
C40A C39A C38A 107.4(7) . . ?
H39A C39A C38A 126.3(6) . . ?
H39A C39A C40A 126.3(4) . . ?
C41A C40A C39A 106.7(5) . . ?
H40A C40A C39A 126.7(4) . . ?
H40A C40A C41A 126.7(3) . . ?
C40A C41A O2A 110.9(4) . . ?
H41A C41A O2A 124.6(3) . . ?
H41A C41A C40A 124.6(3) . . ?
O1A C37A S1 108(2) . . ?
C38B C37A S1 117(2) . . ?
C38B C37A O1A 133(3) . . ?
O2B C38B C37A 116(2) . . ?
C39B C38B C37A 133(2) . . ?
C39B C38B O2B 110.5(15) . . ?
C41B O2B C38B 104.0(10) . . ?
C40B C39B C38B 107.1(12) . . ?
H39B C39B C38B 126.4(10) . . ?
H39B C39B C40B 126.4(7) . . ?
C41B C40B C39B 107.0(10) . . ?
H40B C40B C39B 126.5(6) . . ?
H40B C40B C41B 126.5(7) . . ?
C40B C41B O2B 110.9(9) . . ?
H41B C41B O2B 124.5(5) . . ?
H41B C41B C40B 124.5(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
Cu01 S1 C37 O1 10.2(8) . . . . ?
Cu01 S1 C37 C38A -174.3(6) . . . . ?
S1 C37 C38A O2A 176.0(8) . . . . ?
S1 C37 C38A C39A 2.8(17) . . . . ?
S1 C37A C38B O2B -20(3) . . . . ?
S1 C37A C38B C39B 168.6(14) . . . . ?
P1 C7 C12 C11 -171.86(18) . . . . ?
P1 C7 C8 C9 171.66(16) . . . . ?
P1 C1 C6 C5 176.7(2) . . . . ?
P1 C1 C2 C3 -177.58(19) . . . . ?
P1 C13 C18 C17 -179.03(16) . . . . ?
P1 C13 C14 C15 179.6(2) . . . . ?
P2 C19 C24 C23 178.02(19) . . . . ?
P2 C19 C20 C21 -179.44(18) . . . . ?
P2 C25 C30 C29 171.37(17) . . . . ?
P2 C25 C26 C27 -171.04(18) . . . . ?
P2 C31 C32 C33 175.22(18) . . . . ?
P2 C31 C36 C35 -176.29(17) . . . . ?
O1 C37 C38A O2A -7.8(16) . . . . ?
O1 C37 C38A C39A 179.0(9) . . . . ?
C7 C12 C11 C10 0.6(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C12 C11 C10 C9 -1.5(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C19 C24 C23 C22 1.3(3) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
C1 C6 C5 C4 1.2(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C33 C32 C31 C36 -1.5(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C13 C18 C17 C16 -1.0(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C25 C30 C29 C28 0.1(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C20 C21 C22 C23 -1.5(3) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C17 C16 C15 C14 0.2(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C30 C29 C28 C27 1.4(3) . . . . ?
C26 C27 C28 C29 -1.5(3) . . . . ?
C37 C38A O2A C41A -177.1(9) . . . . ?
C37 C38A C39A C40A 176.7(13) . . . . ?
C38A O2A C41A C40A -0.0(6) . . . . ?
C38A C39A C40A C41A -3.3(7) . . . . ?
O2A C41A C40A C39A 2.0(5) . . . . ?
O1A C37A C38B O2B -178(3) . . . . ?
O1A C37A C38B C39B 10(5) . . . . ?
C37A C38B O2B C41B -178(2) . . . . ?
C37A C38B C39B C40B 178(3) . . . . ?
C38B O2B C41B C40B 0.2(14) . . . . ?
C38B C39B C40B C41B -6.3(14) . . . . ?
O2B C41B C40B C39B 3.7(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cu01 S1 1 1
Cu01 C37 1 15
Cu01 C37A 1 15
S1 O1 1 6
S1 C37 1 2
S1 C38A 1 7
O1 C37 1 11
O1 C38A 1 16
C37 C38A 1 12
C37 O2A 1 17
C37 C39A 1 18
C38A O2A 1 13
C38A C39A 1 14
C38A C40A 1 19
C38A C41A 1 20
O2A C39A 1 8
O2A C40A 1 9
O2A C41A 1 3
C39A C40A 1 4
C39A C41A 1 10
C40A C41A 1 5
O1A C37A 1 11
O1A C38B 1 16
C37A C38B 1 12
C37A O2B 1 17
C37A C39B 1 18
C38B O2B 1 13
C38B C39B 1 14
C38B C40B 1 19
C38B C41B 1 20
O2B C39B 1 8
O2B C40B 1 9
O2B C41B 1 3
C39B C40B 1 4
C39B C41B 1 10
C40B C41B 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.3025 0.0000 0.0000
2 0.0200 1.6907 0.0000 0.0000
3 0.0200 1.3676 0.0030 0.0030
4 0.0200 1.4216 0.0009 0.0009
5 0.0200 1.3512 0.0092 0.0092
6 0.0400 2.6705 0.0000 0.0000
7 0.0400 2.6896 0.0000 0.0000
8 0.0400 2.2540 0.0155 0.0155
9 0.0400 2.2394 0.0104 0.0104
10 0.0400 2.2273 0.0104 0.0104
11 0.0200 1.2462 0.0032 0.0032
12 0.0200 1.4756 0.0046 0.0046
13 0.0200 1.4228 0.0165 0.0165
14 0.0200 1.3295 0.0070 0.0070
15 0.0400 2.9189 0.0765 0.0765
16 0.0400 2.3875 0.1090 0.1090
17 0.0400 2.4498 0.0325 0.0325
18 0.0400 2.5857 0.0183 0.0183
19 0.0400 2.2158 0.0065 0.0065
20 0.0400 2.2109 0.0042 0.0042

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
S1 O1 0.004000 0.003330 -0.006235 0.002372
S1 C37 0.004000 0.002279 -0.006164 -0.000164
S1 C38A 0.004000 0.004683 -0.004692 0.003130
O1 C37 0.004000 -0.002628 0.002343 -0.004344
O1 C38A 0.004000 -0.009868 0.010883 0.000214
C37 C38A 0.004000 0.003971 0.004588 0.003424
C37 O2A 0.004000 0.000743 -0.003801 0.003858
C37 C39A 0.004000 -0.002806 0.005188 0.002154
C38A O2A 0.004000 -0.003999 -0.002328 -0.004661
C38A C39A 0.004000 -0.003018 0.001363 0.002800
C38A C40A 0.004000 -0.001633 0.005026 0.001688
C38A C41A 0.004000 -0.002519 -0.001343 -0.002014
O2A C39A 0.004000 -0.009208 0.004481 0.006072
O2A C40A 0.004000 -0.010515 0.001300 0.001165
O2A C41A 0.004000 -0.000245 0.008000 -0.003095
C39A C40A 0.004000 -0.001676 -0.002324 0.004327
C39A C41A 0.004000 -0.013859 -0.005046 -0.004832
C40A C41A 0.004000 -0.009517 0.001959 -0.008975
O1A C37A 0.004000 -0.006662 -0.002509 0.000819
O1A C38B 0.004000 -0.008850 0.009943 0.003324
C37A C38B 0.004000 0.002656 0.005132 0.003112
C37A O2B 0.004000 -0.009391 0.003391 0.005623
C37A C39B 0.004000 -0.001044 0.001396 0.006815
C38B O2B 0.004000 -0.007373 -0.001397 0.005261
C38B C39B 0.004000 -0.001257 -0.003336 -0.000519
C38B C40B 0.004000 -0.000029 0.004653 0.006605
C38B C41B 0.004000 -0.006783 0.000165 0.007284
O2B C39B 0.004000 -0.002978 -0.004498 -0.001402
O2B C40B 0.004000 0.001039 -0.003132 0.005817
O2B C41B 0.004000 -0.000080 0.000377 -0.000455
C39B C40B 0.004000 -0.003400 0.003210 -0.000131
C39B C41B 0.004000 -0.005316 0.005086 0.000580
C40B C41B 0.004000 -0.004197 0.006753 -0.006607

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C38A 0.0100
O2A 0.0100
C39A 0.0100
C40A 0.0100
C41A 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O1 O1A 0.0020
C37 C37A 0.0010
C38A C38B 0.0010

