#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:04:41 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061764
loop_
_publ_author_name
'Kumar, Krishna'
'Tiwari, Priyanka'
'Kant, Rajni'
'Bhattacharya, Subrato'
_publ_section_title
;
 Synthesis and structural studies of Cu(i) methylthiosalicylate complexes
 and their catalytic application in thiol-yne click reaction
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17854
_journal_page_last               17864
_journal_paper_doi               10.1039/D2NJ02722D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C42 H35 Cu Fe O2 P2 S'
_chemical_formula_sum            'C42 H35 Cu Fe O2 P2 S'
_chemical_formula_weight         785.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23wyvt
_audit_creation_date             2022-07-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2022-08-22 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.992(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.521(7)
_cell_length_b                   19.574(11)
_cell_length_c                   16.525(8)
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.14
_cell_volume                     3564(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12775
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        21.202
_diffrn_reflns_theta_max         21.202
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       Rod-shape
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.2421
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²+26.8927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2674
_reflns_number_total             3892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02722d2.cif
_cod_data_source_block           kk26
_cod_depositor_comments
'Adding full bibliography for 7061763--7061765.cif.'
_cod_database_code               7061764
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C7(H7), C6(H6), C10(H10)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C28(H28), C27(H27), C26(H26), C25(H25),
  C34(H34), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C39(H39)
3.c Fitted pentagon refined as free rotating group:
 C5(C1,C2,C3,C4), C9(C8,C7,C6,C10)
3.d Fitted hexagon refined as free rotating group:
 C16(C15,C14,C13,C12,C11), C17(C18,C19,C20,C21,C22), C24(C23,C28,C27,C26,C25),
 C34(C29,C30,C31,C32,C33), C35(C36,C37,C38,C39,C40)
3.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52372(11) 0.37839(6) 0.26191(8) 0.0462(4) Uani 1 1 d . . . . .
Fe1 Fe 0.62148(12) 0.56973(7) 0.21393(8) 0.0390(4) Uani 1 1 d . . . . .
S1 S 0.4845(3) 0.26481(16) 0.2659(2) 0.0691(10) Uani 1 1 d . . . . .
P1 P 0.3852(2) 0.45775(14) 0.19174(16) 0.0387(7) Uani 1 1 d . . . . .
P2 P 0.7190(2) 0.41238(14) 0.28566(16) 0.0389(7) Uani 1 1 d . . . . .
O1 O 0.5353(9) 0.3725(6) 0.4140(6) 0.096(3) Uani 1 1 d . . . . .
O2 O 0.4762(10) 0.3235(6) 0.5172(7) 0.108(3) Uani 1 1 d . . . . .
C5 C 0.7382(6) 0.5042(3) 0.2946(4) 0.039(3) Uani 1 1 d G . . . .
C1 C 0.8043(6) 0.5493(4) 0.2571(4) 0.048(3) Uani 1 1 d G . . . .
H1 H 0.856233 0.535882 0.222248 0.057 Uiso 1 1 calc R U . . .
C2 C 0.7816(7) 0.6171(3) 0.2789(5) 0.070(4) Uani 1 1 d G . . . .
H2 H 0.814851 0.658802 0.261397 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7016(7) 0.6140(3) 0.3298(5) 0.065(3) Uani 1 1 d G . . . .
H3 H 0.670143 0.653130 0.353860 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6748(6) 0.5442(4) 0.3395(4) 0.049(3) Uani 1 1 d G . . . .
H4 H 0.622088 0.526704 0.371856 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4542(6) 0.5297(3) 0.1530(4) 0.036(2) Uani 1 1 d G . . . .
C8 C 0.4444(6) 0.6009(3) 0.1660(4) 0.045(3) Uani 1 1 d G . . . .
H8 H 0.394893 0.622390 0.198084 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5191(6) 0.6356(3) 0.1245(5) 0.046(3) Uani 1 1 d G . . . .
H7 H 0.530283 0.685120 0.122930 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5752(5) 0.5857(4) 0.0858(4) 0.045(3) Uani 1 1 d G . . . .
H6 H 0.631691 0.594906 0.052848 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5351(6) 0.5203(3) 0.1035(4) 0.038(3) Uani 1 1 d G . . . .
H10 H 0.558975 0.476420 0.084689 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2556(6) 0.3577(3) 0.0826(4) 0.047(3) Uani 1 1 d G . . . .
H16 H 0.300478 0.327736 0.123566 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1698(7) 0.3325(3) 0.0112(5) 0.056(3) Uani 1 1 d G . . . .
H15 H 0.157238 0.285674 0.004347 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1027(6) 0.3773(4) -0.0500(4) 0.062(3) Uani 1 1 d G . . . .
H14 H 0.045241 0.360468 -0.097744 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1214(6) 0.4473(4) -0.0397(4) 0.067(4) Uani 1 1 d G . . . .
H13 H 0.076482 0.477325 -0.080619 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2072(6) 0.4725(3) 0.0317(5) 0.051(3) Uani 1 1 d G . . . .
H12 H 0.219721 0.519388 0.038598 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2743(5) 0.4277(3) 0.0929(3) 0.036(2) Uani 1 1 d G . . . .
C17 C 0.2869(6) 0.4983(4) 0.2480(4) 0.042(3) Uani 1 1 d G . . . .
C18 C 0.2049(7) 0.5503(4) 0.2145(4) 0.062(3) Uani 1 1 d G . . . .
H18 H 0.198231 0.567393 0.160810 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1328(6) 0.5769(4) 0.2613(6) 0.070(4) Uani 1 1 d G . . . .
H19 H 0.077961 0.611769 0.238855 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1427(8) 0.5514(5) 0.3415(6) 0.094(5) Uani 1 1 d G . . . .
H20 H 0.094536 0.569228 0.372800 0.113 Uiso 1 1 calc R U . . .
C21 C 0.2247(10) 0.4994(5) 0.3750(5) 0.132(7) Uani 1 1 d G . . . .
H21 H 0.231381 0.482311 0.428700 0.158 Uiso 1 1 calc R U . . .
C22 C 0.2968(8) 0.4728(4) 0.3282(5) 0.103(5) Uani 1 1 d G . . . .
H22 H 0.351652 0.437934 0.350657 0.124 Uiso 1 1 calc R U . . .
C24 C 0.7062(5) 0.3537(4) 0.1312(5) 0.060(3) Uani 1 1 d G . . . .
H24 H 0.625674 0.345771 0.128703 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7832(6) 0.3864(4) 0.2012(4) 0.044(3) Uani 1 1 d G . . . .
C28 C 0.9036(6) 0.3983(4) 0.2049(4) 0.056(3) Uani 1 1 d G . . . .
H28 H 0.955056 0.420204 0.251727 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9471(6) 0.3775(4) 0.1388(6) 0.070(4) Uani 1 1 d G . . . .
H27 H 1.027671 0.385416 0.141353 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8702(9) 0.3448(4) 0.0689(5) 0.075(4) Uani 1 1 d G . . . .
H26 H 0.899290 0.330805 0.024653 0.090 Uiso 1 1 calc R U . . .
C25 C 0.7498(8) 0.3329(4) 0.0651(4) 0.076(4) Uani 1 1 d G . . . .
H25 H 0.698291 0.310982 0.018327 0.092 Uiso 1 1 calc R U . . .
C34 C 0.8142(5) 0.3158(3) 0.4107(4) 0.044(3) Uani 1 1 d G . . . .
H34 H 0.747046 0.290159 0.381457 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8324(5) 0.3805(3) 0.3821(3) 0.035(2) Uani 1 1 d G . . . .
C30 C 0.9328(6) 0.4188(3) 0.4257(4) 0.048(3) Uani 1 1 d G . . . .
H30 H 0.944936 0.462122 0.406617 0.058 Uiso 1 1 calc R U . . .
C31 C 1.0151(5) 0.3923(4) 0.4980(4) 0.056(3) Uani 1 1 d G . . . .
H31 H 1.082274 0.417868 0.527210 0.067 Uiso 1 1 calc R U . . .
C32 C 0.9969(6) 0.3275(4) 0.5266(3) 0.056(3) Uani 1 1 d G . . . .
H32 H 1.051999 0.309760 0.574927 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8965(7) 0.2892(3) 0.4829(4) 0.055(3) Uani 1 1 d G . . . .
H33 H 0.884387 0.245905 0.502052 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3509(7) 0.2728(4) 0.3044(6) 0.065(3) Uani 1 1 d G . . . .
C36 C 0.2405(9) 0.2506(4) 0.2509(5) 0.074(4) Uani 1 1 d G . . . .
H36 H 0.237186 0.230530 0.199259 0.089 Uiso 1 1 calc R U . . .
C37 C 0.1350(7) 0.2583(4) 0.2746(7) 0.080(4) Uani 1 1 d G . . . .
H37 H 0.061089 0.243420 0.238821 0.096 Uiso 1 1 calc R U . . .
C38 C 0.1399(8) 0.2882(5) 0.3518(8) 0.091(5) Uani 1 1 d G . . . .
H38 H 0.069321 0.293364 0.367696 0.109 Uiso 1 1 calc R U . . .
C39 C 0.2504(11) 0.3104(4) 0.4053(5) 0.084(4) Uani 1 1 d G . . . .
H39 H 0.253650 0.330418 0.457010 0.100 Uiso 1 1 calc R U . . .
C40 C 0.3559(7) 0.3027(4) 0.3816(5) 0.066(3) Uani 1 1 d G . . . .
C41 C 0.4638(14) 0.3350(8) 0.4377(9) 0.081(4) Uani 1 1 d . . . . .
C42 C 0.5780(19) 0.3623(12) 0.5721(12) 0.177(9) Uani 1 1 d . U . . .
H42A H 0.650335 0.352780 0.556422 0.265 Uiso 1 1 calc R U . . .
H42B H 0.590018 0.349168 0.629945 0.265 Uiso 1 1 calc R U . . .
H42C H 0.560380 0.410247 0.565818 0.265 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2022.132801 2022
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 P1 124.34(12) . . ?
P2 Cu1 S1 118.52(12) . . ?
P2 Cu1 P1 113.50(11) . . ?
C5 Fe1 C1 40.51(12) . . ?
C5 Fe1 C2 67.99(15) . . ?
C5 Fe1 C3 68.09(15) . . ?
C5 Fe1 C4 40.60(12) . . ?
C5 Fe1 C9 115.2(3) . . ?
C5 Fe1 C8 145.9(3) . . ?
C5 Fe1 C7 173.0(3) . . ?
C5 Fe1 C6 133.8(3) . . ?
C5 Fe1 C10 109.9(3) . . ?
C1 Fe1 C2 40.33(12) . . ?
C1 Fe1 C3 67.90(15) . . ?
C3 Fe1 C2 40.30(12) . . ?
C4 Fe1 C1 68.11(14) . . ?
C4 Fe1 C2 67.96(15) . . ?
C4 Fe1 C3 40.47(12) . . ?
C4 Fe1 C9 111.4(3) . . ?
C4 Fe1 C8 115.7(3) . . ?
C4 Fe1 C7 145.3(3) . . ?
C4 Fe1 C6 174.1(3) . . ?
C4 Fe1 C10 135.4(3) . . ?
C9 Fe1 C1 144.7(3) . . ?
C9 Fe1 C2 174.8(3) . . ?
C9 Fe1 C3 136.0(3) . . ?
C9 Fe1 C8 40.47(12) . . ?
C9 Fe1 C7 68.08(15) . . ?
C9 Fe1 C6 68.14(14) . . ?
C8 Fe1 C1 173.3(3) . . ?
C8 Fe1 C2 134.7(3) . . ?
C8 Fe1 C3 111.0(3) . . ?
C8 Fe1 C7 40.45(12) . . ?
C7 Fe1 C1 133.4(3) . . ?
C7 Fe1 C2 109.3(3) . . ?
C7 Fe1 C3 114.4(3) . . ?
C6 Fe1 C1 108.6(2) . . ?
C6 Fe1 C2 113.0(3) . . ?
C6 Fe1 C3 143.8(3) . . ?
C6 Fe1 C8 68.09(14) . . ?
C6 Fe1 C7 40.49(11) . . ?
C10 Fe1 C1 113.5(3) . . ?
C10 Fe1 C2 143.4(3) . . ?
C10 Fe1 C3 175.4(3) . . ?
C10 Fe1 C9 40.53(11) . . ?
C10 Fe1 C8 68.11(14) . . ?
C10 Fe1 C7 68.12(14) . . ?
C10 Fe1 C6 40.54(11) . . ?
C35 S1 Cu1 97.0(3) . . ?
C9 P1 Cu1 113.1(2) . . ?
C9 P1 C11 101.2(3) . . ?
C9 P1 C17 103.9(3) . . ?
C11 P1 Cu1 115.6(2) . . ?
C17 P1 Cu1 118.5(3) . . ?
C17 P1 C11 102.4(3) . . ?
C5 P2 Cu1 113.4(3) . . ?
C5 P2 C23 105.7(3) . . ?
C5 P2 C29 103.0(3) . . ?
C23 P2 Cu1 112.8(3) . . ?
C23 P2 C29 102.9(3) . . ?
C29 P2 Cu1 117.7(2) . . ?
C41 O2 C42 111.5(14) . . ?
P2 C5 Fe1 121.8(4) . . ?
C1 C5 Fe1 70.1(3) . . ?
C1 C5 P2 130.5(5) . . ?
C1 C5 C4 108.0 . . ?
C4 C5 Fe1 69.8(3) . . ?
C4 C5 P2 121.4(5) . . ?
Fe1 C1 H1 126.0 . . ?
C5 C1 Fe1 69.4(3) . . ?
C5 C1 H1 126.0 . . ?
C5 C1 C2 108.0 . . ?
C2 C1 Fe1 70.1(3) . . ?
C2 C1 H1 126.0 . . ?
Fe1 C2 H2 126.0 . . ?
C1 C2 Fe1 69.5(3) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.0 . . ?
C3 C2 Fe1 69.6(3) . . ?
C3 C2 H2 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C2 C3 Fe1 70.0(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.3(3) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C5 C4 Fe1 69.6(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 Fe1 70.2(3) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 H4 126.0 . . ?
P1 C9 Fe1 124.5(3) . . ?
C8 C9 Fe1 69.9(3) . . ?
C8 C9 P1 130.0(4) . . ?
C8 C9 C10 108.0 . . ?
C10 C9 Fe1 69.6(2) . . ?
C10 C9 P1 122.0(4) . . ?
Fe1 C8 H8 126.0 . . ?
C9 C8 Fe1 69.6(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 Fe1 69.8(2) . . ?
C7 C8 C9 108.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C8 C7 Fe1 69.8(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 Fe1 69.6(2) . . ?
C6 C7 C8 108.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C7 C6 Fe1 69.9(2) . . ?
C7 C6 H6 126.0 . . ?
C7 C6 C10 108.0 . . ?
C10 C6 Fe1 69.7(2) . . ?
C10 C6 H6 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C9 C10 Fe1 69.8(2) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 Fe1 69.8(2) . . ?
C6 C10 C9 108.0 . . ?
C6 C10 H10 126.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C11 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C16 C11 P1 117.6(4) . . ?
C12 C11 P1 122.4(4) . . ?
C12 C11 C16 120.0 . . ?
C18 C17 P1 124.2(5) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 P1 115.8(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C23 P2 117.4(5) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 P2 122.6(5) . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C29 C34 H34 120.0 . . ?
C29 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C29 P2 117.5(4) . . ?
C30 C29 P2 122.5(4) . . ?
C30 C29 C34 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C36 C35 S1 117.2(6) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 S1 122.7(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C41 124.3(9) . . ?
C39 C40 C35 120.0 . . ?
C39 C40 C41 115.3(9) . . ?
O1 C41 O2 122.1(15) . . ?
O1 C41 C40 125.0(13) . . ?
O2 C41 C40 112.9(14) . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.273(4) . ?
Cu1 P1 2.285(3) . ?
Cu1 P2 2.268(3) . ?
Fe1 C5 2.046(7) . ?
Fe1 C1 2.056(7) . ?
Fe1 C2 2.064(7) . ?
Fe1 C3 2.058(7) . ?
Fe1 C4 2.047(7) . ?
Fe1 C9 2.051(6) . ?
Fe1 C8 2.054(7) . ?
Fe1 C7 2.054(6) . ?
Fe1 C6 2.050(6) . ?
Fe1 C10 2.049(6) . ?
S1 C35 1.836(7) . ?
P1 C9 1.824(5) . ?
P1 C11 1.851(5) . ?
P1 C17 1.842(6) . ?
P2 C5 1.812(6) . ?
P2 C23 1.832(6) . ?
P2 C29 1.848(5) . ?
O1 C41 1.249(16) . ?
O2 C41 1.299(15) . ?
O2 C42 1.47(2) . ?
C5 C1 1.4200 . ?
C5 C4 1.4200 . ?
C1 H1 0.9800 . ?
C1 C2 1.4200 . ?
C2 H2 0.9800 . ?
C2 C3 1.4200 . ?
C3 H3 0.9800 . ?
C3 C4 1.4200 . ?
C4 H4 0.9800 . ?
C9 C8 1.4200 . ?
C9 C10 1.4200 . ?
C8 H8 0.9800 . ?
C8 C7 1.4200 . ?
C7 H7 0.9800 . ?
C7 C6 1.4200 . ?
C6 H6 0.9800 . ?
C6 C10 1.4200 . ?
C10 H10 0.9800 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C16 C11 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C24 C25 1.3900 . ?
C23 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C34 H34 0.9300 . ?
C34 C29 1.3900 . ?
C34 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 C41 1.460(17) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C35 C36 115.8(4) . . . . ?
Cu1 S1 C35 C40 -60.9(4) . . . . ?
Cu1 P1 C9 Fe1 -34.1(5) . . . . ?
Cu1 P1 C9 C8 -125.9(4) . . . . ?
Cu1 P1 C9 C10 51.9(5) . . . . ?
Cu1 P1 C11 C16 20.7(4) . . . . ?
Cu1 P1 C11 C12 -161.9(3) . . . . ?
Cu1 P1 C17 C18 175.5(4) . . . . ?
Cu1 P1 C17 C22 -5.6(5) . . . . ?
Cu1 P2 C5 Fe1 -43.2(5) . . . . ?
Cu1 P2 C5 C1 -133.5(5) . . . . ?
Cu1 P2 C5 C4 41.1(5) . . . . ?
Cu1 P2 C23 C24 3.9(4) . . . . ?
Cu1 P2 C23 C28 -176.1(3) . . . . ?
Cu1 P2 C29 C34 32.2(4) . . . . ?
Cu1 P2 C29 C30 -147.7(3) . . . . ?
Fe1 C5 C1 C2 59.7(3) . . . . ?
Fe1 C5 C4 C3 -60.0(3) . . . . ?
Fe1 C1 C2 C3 59.2(3) . . . . ?
Fe1 C2 C3 C4 59.2(3) . . . . ?
Fe1 C3 C4 C5 59.6(3) . . . . ?
Fe1 C9 C8 C7 59.4(2) . . . . ?
Fe1 C9 C10 C6 -59.6(2) . . . . ?
Fe1 C8 C7 C6 59.4(2) . . . . ?
Fe1 C7 C6 C10 59.5(2) . . . . ?
Fe1 C6 C10 C9 59.6(2) . . . . ?
S1 C35 C36 C37 -176.8(6) . . . . ?
S1 C35 C40 C39 176.6(6) . . . . ?
S1 C35 C40 C41 4.3(10) . . . . ?
P1 C9 C8 Fe1 118.7(5) . . . . ?
P1 C9 C8 C7 178.1(6) . . . . ?
P1 C9 C10 Fe1 -118.7(4) . . . . ?
P1 C9 C10 C6 -178.3(5) . . . . ?
P1 C17 C18 C19 178.8(6) . . . . ?
P1 C17 C22 C21 -178.9(5) . . . . ?
P2 C5 C1 Fe1 115.4(5) . . . . ?
P2 C5 C1 C2 175.1(6) . . . . ?
P2 C5 C4 Fe1 -115.7(5) . . . . ?
P2 C5 C4 C3 -175.7(6) . . . . ?
P2 C23 C28 C27 -180.0(5) . . . . ?
P2 C29 C30 C31 179.9(5) . . . . ?
C5 P2 C23 C24 -120.5(4) . . . . ?
C5 P2 C23 C28 59.5(5) . . . . ?
C5 P2 C29 C34 157.8(4) . . . . ?
C5 P2 C29 C30 -22.1(5) . . . . ?
C5 C1 C2 Fe1 -59.2(3) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C1 C5 C4 Fe1 60.0(3) . . . . ?
C1 C5 C4 C3 0.0 . . . . ?
C1 C2 C3 Fe1 -59.2(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 Fe1 -59.6(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C4 C5 C1 Fe1 -59.7(3) . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C9 P1 C11 C16 143.3(4) . . . . ?
C9 P1 C11 C12 -39.4(4) . . . . ?
C9 P1 C17 C18 49.1(6) . . . . ?
C9 P1 C17 C22 -132.0(5) . . . . ?
C9 C8 C7 Fe1 -59.4(2) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C9 C10 Fe1 59.6(2) . . . . ?
C8 C9 C10 C6 0.0 . . . . ?
C8 C7 C6 Fe1 -59.5(2) . . . . ?
C8 C7 C6 C10 0.0 . . . . ?
C7 C6 C10 Fe1 -59.6(2) . . . . ?
C7 C6 C10 C9 0.0 . . . . ?
C10 C9 C8 Fe1 -59.4(2) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C16 C11 P1 177.4(5) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 P1 -177.3(5) . . . . ?
C13 C12 C11 C16 0.0 . . . . ?
C11 P1 C9 Fe1 -158.4(4) . . . . ?
C11 P1 C9 C8 109.8(5) . . . . ?
C11 P1 C9 C10 -72.3(5) . . . . ?
C11 P1 C17 C18 -56.0(5) . . . . ?
C11 P1 C17 C22 122.9(5) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C17 P1 C9 Fe1 95.7(5) . . . . ?
C17 P1 C9 C8 3.9(6) . . . . ?
C17 P1 C9 C10 -178.2(4) . . . . ?
C17 P1 C11 C16 -109.6(4) . . . . ?
C17 P1 C11 C12 67.7(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C23 P2 C5 Fe1 80.8(5) . . . . ?
C23 P2 C5 C1 -9.4(6) . . . . ?
C23 P2 C5 C4 165.2(4) . . . . ?
C23 P2 C29 C34 -92.5(4) . . . . ?
C23 P2 C29 C30 87.6(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C25 C24 C23 P2 180.0(5) . . . . ?
C25 C24 C23 C28 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 P2 C5 Fe1 -171.6(4) . . . . ?
C29 P2 C5 C1 98.2(5) . . . . ?
C29 P2 C5 C4 -87.2(5) . . . . ?
C29 P2 C23 C24 131.8(4) . . . . ?
C29 P2 C23 C28 -48.2(5) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C33 C34 C29 P2 -179.9(5) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C40 C41 O1 41.1(17) . . . . ?
C35 C40 C41 O2 -142.0(9) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C36 C35 C40 C41 -172.3(10) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C38 C39 C40 C41 173.0(9) . . . . ?
C39 C40 C41 O1 -131.5(13) . . . . ?
C39 C40 C41 O2 45.4(13) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C42 O2 C41 O1 3(2) . . . . ?
C42 O2 C41 C40 -174.1(13) . . . . ?
