#------------------------------------------------------------------------------
#$Date: 2025-12-12 02:52:40 +0100 (Fri 12 de Dec de 2025) $
#$Revision: 304184 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064206.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_7064206
loop_
_publ_author_name
'Chaturvedi, Nishtha'
'Pandey, Vinay Kumar'
'Tiwari, Vinod K.'
'Bhattacharya, Subrato'
_publ_section_title
;
 Tunable Cu-Ni phosphine-thiolate complexes as water-compatible catalyst
 for base-free click chemistry
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03825A
_journal_year                    2026
_chemical_formula_moiety         'C82 H74 Cu2 N4 P6 S6, 1.5(C2 H3 N)'
_chemical_formula_sum            'C85 H78.5 Cu2 N5.5 P6 S6'
_chemical_formula_weight         1682.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-12-09 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                117.864(3)
_cell_angle_beta                 91.092(2)
_cell_angle_gamma                113.985(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0359(3)
_cell_length_b                   13.8734(4)
_cell_length_c                   14.8360(4)
_cell_measurement_reflns_used    17506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.2050
_cell_measurement_theta_min      3.4670
_cell_volume                     2093.38(13)
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.105a 64-bit (release 14-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -15.00   0.50    1.28    --  -40.83 -73.00 -90.00  188
  2  ω   -109.00 -15.00   0.50    1.28    --  -40.83 -73.00 -90.00  188
  3  ω    -66.00  28.00   0.50    1.28    --  -40.83  73.00  38.00  188
  4  ω    -27.00  67.00   0.50    1.28    --   40.83 -73.00 -90.00  188
  5  ω   -152.00 -57.00   0.50    5.11    --  -82.50 -73.00 -90.00  190
  6  ω    -93.00 -13.00   0.50    5.11    --  -82.50  73.00  38.00  160
  7  ω     27.00  93.00   0.50    5.11    --   96.04 -73.00 -90.00  132
  8  ω     70.00 164.00   0.50    5.11    --   96.04  73.00  38.00  188
  9  ω    -24.00  35.00   0.50    1.28    --  -40.83  11.00-180.00  118
 10  ω    -28.00  31.00   0.50    1.28    --  -40.83  21.00 150.00  118
 11  ω   -108.00 -17.00   0.50    1.28    --  -40.83 -65.00-150.00  182
 12  ω    -35.00  24.00   0.50    1.28    --   40.83 -11.00  90.00  118
 13  ω     41.00 100.00   0.50    1.28    --   40.83-138.00-180.00  118
 14  ω     41.00 100.00   0.50    1.28    --   40.83-138.00  90.00  118
 15  ω     28.00 109.00   0.50    1.28    --   40.83  32.00   0.00  162
 16  ω     18.00  78.00   0.50    1.28    --   40.83-104.00-120.00  120
 17  ω    -31.00  28.00   0.50    1.28    --   40.83 -21.00-180.00  118
 18  ω    -27.00  64.00   0.50    1.28    --   40.83 -65.00  30.00  182
 19  ω     15.00 110.00   0.50    1.28    --   40.83  73.00  38.00  190
 20  ω    -27.00  64.00   0.50    1.28    --   40.83 -65.00  30.00  182
 21  ω     15.00 110.00   0.50    1.28    --   40.83  73.00  38.00  190
 22  ω    -27.00  37.00   0.50    1.28    --   40.83 -32.00 120.00  128
 23  ω     28.00 109.00   0.50    1.28    --   40.83  32.00   0.00  162
 24  ω    -47.00 -15.00   0.50    5.11    --  -82.50  42.00-120.00   64
 25  ω    -47.00 -15.00   0.50    5.11    --  -82.50  42.00 150.00   64
 26  ω   -149.00 -63.00   0.50    5.11    --  -82.50 -50.00-150.00  172
 27  ω    -84.00 -18.00   0.50    5.11    --  -82.50 117.00-180.00  132
 28  ω   -153.00 -78.00   0.50    5.11    --  -82.50 -87.00   0.00  150
 29  ω   -149.00 -63.00   0.50    5.11    --  -82.50 -50.00-150.00  172
 30  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00 -90.00   56
 31  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 -90.00  166
 32  ω     74.00 163.00   0.50    5.11    --   96.04  59.00  90.00  178
 33  ω     44.00 127.00   0.50    5.11    --   96.04-145.00 -90.00  166
 34  ω     81.00 164.00   0.50    5.11    --   96.04 145.00-120.00  166
 35  ω     28.00  68.00   0.50    5.11    --   96.04 -59.00 -30.00   80
 36  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 -90.00  166
 37  ω     32.00 110.00   0.50    5.11    --   96.04-117.00  60.00  156
 38  ω     81.00 166.00   0.50    5.11    --   96.04  25.00 -90.00  170
 39  ω     71.00 169.00   0.50    5.11    --   96.04  17.00  30.00  196
 40  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 150.00  166
 41  ω     81.00 166.00   0.50    5.11    --   96.04  25.00 -90.00  170
 42  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00-180.00   56
 43  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00 -30.00   56
 44  ω     23.00 106.00   0.50    5.11    --   96.04 -96.00 -90.00  166
 45  ω     44.00 127.00   0.50    5.11    --   96.04-145.00  60.00  166
 46  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00 -60.00   56
 47  ω     28.00  68.00   0.50    5.11    --   96.04 -59.00  60.00   80
 48  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 -60.00  166
 49  ω     72.00 164.00   0.50    5.11    --   96.04  68.00  60.00  184
 50  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 150.00  156
 51  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 150.00  156
 52  ω     99.00 160.00   0.50    5.11    --   96.04 117.00 -60.00  122
 53  ω     44.00 127.00   0.50    5.11    --   96.04-145.00 120.00  166
 54  ω     99.00 160.00   0.50    5.11    --   96.04 117.00  90.00  122
 55  ω     99.00 160.00   0.50    5.11    --   96.04 117.00 -90.00  122
 56  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 -90.00  156
 57  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 120.00  156
 58  ω   -108.00 -17.00   0.50    1.28    --  -40.83 -65.00 150.00  182
 59  ω   -109.00 -14.00   0.50    1.28    --  -40.83 -77.00  30.00  190
 60  ω     14.00 110.00   0.50    1.28    --   40.83  77.00   0.00  192
 61  ω     14.00 110.00   0.50    1.28    --   40.83  77.00  60.00  192
 62  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 -90.00  192
 63  ω     14.00 110.00   0.50    1.28    --   40.83  77.00-150.00  192
 64  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 -30.00  192
 65  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 120.00  192
 66  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 150.00  192
 67  ω     14.00 110.00   0.50    1.28    --   40.83  77.00-180.00  192
 68  ω    -25.00  48.00   0.50    1.28    --   40.83 -43.00-150.00  146
 69  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 -60.00  192
 70  ω     14.00 110.00   0.50    1.28    --   40.83  77.00-120.00  192
 71  ω     18.00 109.00   0.50    1.28    --   40.83  65.00  90.00  182
 72  ω     18.00 109.00   0.50    1.28    --   40.83  65.00 120.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0506509000
_diffrn_orient_matrix_UB_12      0.0123123000
_diffrn_orient_matrix_UB_13      -0.0892932000
_diffrn_orient_matrix_UB_21      -0.0021551000
_diffrn_orient_matrix_UB_22      0.1236345000
_diffrn_orient_matrix_UB_23      0.0417252000
_diffrn_orient_matrix_UB_31      0.1239414000
_diffrn_orient_matrix_UB_32      0.0693740000
_diffrn_orient_matrix_UB_33      0.0712217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.045
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       needle
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.875
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0862P)²+3.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6156
_reflns_number_total             7587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03825a2.cif
_cod_data_source_block           exp_4713
_cod_original_cell_volume        2093.38(11)
_cod_original_formula_sum        'C85 H78.50 Cu2 N5.50 P6 S6'
_cod_database_code               7064206
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P S Cu'
_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.
;
_shelx_estimated_absorpt_t_max   0.793
_shelx_estimated_absorpt_t_min   0.723
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Others
 Fixed Sof: C31(0.75) N3(0.75) C44(0.75) H44A(0.75) H44B(0.75) H44C(0.75)
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C23(H23), C16(H16), C29(H29), C12(H12), C25(H25), C19(H19), C6(H6),
 C26(H26), C39(H39), C28(H28), C13(H13), C15(H15), C27(H27), C22(H22), C21(H21),
  C14(H14), C20(H20), C42(H42), C10(H10), C35(H35), C34(H34), C8(H8), C7(H7),
 C9(H9), C37(H37), C38(H38), C43(H43), C36(H36), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.244
_oxdiff_exptl_absorpt_empirical_full_min 0.664
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73705(6) 0.57055(6) 0.39222(5) 0.0542(2) Uani 1 1 d . . . . .
P3 P 0.54776(10) 0.54675(10) 0.37766(9) 0.0485(3) Uani 1 1 d . . . . .
P1 P 0.85651(10) 0.76966(10) 0.53376(8) 0.0493(3) Uani 1 1 d . . . . .
S1 S 0.75828(11) 0.42869(10) 0.42314(9) 0.0576(3) Uani 1 1 d . . . . .
P2 P 0.83745(11) 0.61989(10) 0.28033(9) 0.0537(3) Uani 1 1 d . . . . .
S2 S 0.62367(14) 0.15161(12) 0.30915(11) 0.0755(4) Uani 1 1 d . . . . .
S3 S 0.48963(17) -0.08830(13) 0.09838(12) 0.0902(5) Uani 1 1 d . . . . .
N1 N 0.6667(4) 0.2701(4) 0.2134(3) 0.0630(10) Uani 1 1 d . . . . .
N2 N 0.6015(4) 0.1439(4) 0.1404(3) 0.0664(11) Uani 1 1 d . . . . .
H2 H 0.582735 0.117294 0.074204 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4215(4) 0.4093(4) 0.2725(3) 0.0499(10) Uani 1 1 d . . . . .
C11 C 0.7959(4) 0.8756(4) 0.5961(4) 0.0540(10) Uani 1 1 d . . . . .
C18 C 0.5330(4) 0.6704(4) 0.3729(3) 0.0519(10) Uani 1 1 d . . . . .
C17 C 0.5022(4) 0.5536(4) 0.4952(3) 0.0489(9) Uani 1 1 d . . . . .
H17A H 0.556244 0.631533 0.557425 0.059 Uiso 1 1 calc R U . . .
H17B H 0.425896 0.549173 0.491293 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6852(4) 0.2892(4) 0.3080(4) 0.0538(10) Uani 1 1 d . . . . .
C5 C 0.9614(4) 0.8123(4) 0.6465(3) 0.0542(10) Uani 1 1 d . . . . .
C40 C 0.7659(4) 0.5777(4) 0.1519(3) 0.0565(11) Uani 1 1 d . . . . .
C41 C 0.9659(5) 0.5972(4) 0.2585(4) 0.0622(12) Uani 1 1 d . . . . .
C23 C 0.5794(5) 0.7011(5) 0.3017(4) 0.0620(12) Uani 1 1 d . . . . .
H23 H 0.617081 0.659981 0.259510 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9056(4) 0.7902(4) 0.3571(4) 0.0588(11) Uani 1 1 d . . . . .
H3A H 0.964918 0.823904 0.326517 0.071 Uiso 1 1 calc R U . . .
H3B H 0.847502 0.816474 0.355142 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7940(4) 0.9541(4) 0.5638(4) 0.0622(12) Uani 1 1 d . . . . .
H16 H 0.822526 0.952862 0.506508 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4346(5) 0.3145(5) 0.1922(4) 0.0653(12) Uani 1 1 d . . . . .
H29 H 0.508565 0.321752 0.190599 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7462(5) 0.8745(5) 0.6781(4) 0.0646(12) Uani 1 1 d . . . . .
H12 H 0.743023 0.819606 0.698493 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9599(4) 0.8377(4) 0.4710(4) 0.0569(11) Uani 1 1 d . . . . .
H4A H 0.991168 0.926716 0.511863 0.068 Uiso 1 1 calc R U . . .
H4B H 1.024089 0.819498 0.472574 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3101(5) 0.3963(5) 0.2711(4) 0.0649(12) Uani 1 1 d . . . . .
H25 H 0.299057 0.459210 0.323909 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4808(5) 0.7349(5) 0.4369(5) 0.0703(14) Uani 1 1 d . . . . .
H19 H 0.450962 0.717626 0.487074 0.084 Uiso 1 1 calc R U . . .
C6 C 0.9883(5) 0.7249(5) 0.6441(4) 0.0660(13) Uani 1 1 d . . . . .
H6 H 0.949549 0.643828 0.587493 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2154(5) 0.2909(6) 0.1923(4) 0.0724(14) Uani 1 1 d . . . . .
H26 H 0.141259 0.283712 0.191861 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6862(5) 0.4560(5) 0.0839(4) 0.0724(14) Uani 1 1 d . . . . .
H39 H 0.673500 0.397973 0.103190 0.087 Uiso 1 1 calc R U . . .
C28 C 0.3393(6) 0.2090(5) 0.1142(4) 0.0780(15) Uani 1 1 d . . . . .
H28 H 0.349756 0.145679 0.061127 0.094 Uiso 1 1 calc R U . . .
C13 C 0.7013(5) 0.9552(6) 0.7294(5) 0.0780(15) Uani 1 1 d . . . . .
H13 H 0.669402 0.954966 0.784879 0.094 Uiso 1 1 calc R U . . .
C15 C 0.7496(5) 1.0339(5) 0.6170(5) 0.0785(16) Uani 1 1 d . . . . .
H15 H 0.750895 1.088384 0.596580 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2307(6) 0.1968(5) 0.1144(4) 0.0774(15) Uani 1 1 d . . . . .
H27 H 0.166827 0.125106 0.062093 0.093 Uiso 1 1 calc R U . . .
C2 C 0.5690(5) 0.0658(5) 0.1737(4) 0.0669(13) Uani 1 1 d . . . . .
C22 C 0.5708(5) 0.7923(5) 0.2919(5) 0.0762(15) Uani 1 1 d . . . . .
H22 H 0.601089 0.810844 0.242465 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5181(6) 0.8543(5) 0.3548(5) 0.0819(17) Uani 1 1 d . . . . .
H21 H 0.513044 0.916223 0.348914 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7035(5) 1.0341(6) 0.6993(5) 0.0820(16) Uani 1 1 d . . . . .
H14 H 0.673925 1.088406 0.734433 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4729(6) 0.8267(5) 0.4260(5) 0.0835(17) Uani 1 1 d . . . . .
H20 H 0.436055 0.869098 0.468094 0.100 Uiso 1 1 calc R U . . .
C42 C 1.0172(6) 0.5773(6) 0.3257(5) 0.0810(16) Uani 1 1 d . . . . .
H42 H 0.982363 0.568777 0.377446 0.097 Uiso 1 1 calc R U . . .
C10 C 1.0202(6) 0.9319(5) 0.7315(4) 0.0812(17) Uani 1 1 d . . . . .
H10 H 1.002439 0.991634 0.734388 0.097 Uiso 1 1 calc R U . . .
C35 C 0.7825(6) 0.6610(5) 0.1202(5) 0.0863(18) Uani 1 1 d . . . . .
H35 H 0.834944 0.744059 0.165357 0.104 Uiso 1 1 calc R U . . .
C34 C 1.0182(6) 0.6059(7) 0.1801(5) 0.0869(18) Uani 1 1 d . . . . .
H34 H 0.985516 0.619184 0.133591 0.104 Uiso 1 1 calc R U . . .
C8 C 1.1308(6) 0.8759(7) 0.8089(5) 0.0899(19) Uani 1 1 d . . . . .
H8 H 1.187684 0.897264 0.863359 0.108 Uiso 1 1 calc R U . . .
C7 C 1.0732(5) 0.7577(6) 0.7258(5) 0.0817(16) Uani 1 1 d . . . . .
H7 H 1.090715 0.698144 0.723764 0.098 Uiso 1 1 calc R U . . .
C9 C 1.1046(6) 0.9638(6) 0.8119(5) 0.093(2) Uani 1 1 d . . . . .
H9 H 1.144020 1.044956 0.868435 0.112 Uiso 1 1 calc R U . . .
C37 C 0.6445(6) 0.5039(7) -0.0428(5) 0.0914(19) Uani 1 1 d . . . . .
H37 H 0.603908 0.479121 -0.108394 0.110 Uiso 1 1 calc R U . . .
C38 C 0.6248(6) 0.4195(6) -0.0134(5) 0.098(2) Uani 1 1 d . . . . .
H38 H 0.570029 0.337321 -0.058653 0.117 Uiso 1 1 calc R U . . .
C43 C 1.1182(6) 0.5697(7) 0.3177(6) 0.099(2) Uani 1 1 d . . . . .
H43 H 1.152991 0.559716 0.365756 0.119 Uiso 1 1 calc R U . . .
C36 C 0.7224(7) 0.6221(7) 0.0229(5) 0.099(2) Uani 1 1 d . . . . .
H36 H 0.736051 0.679081 0.002231 0.118 Uiso 1 1 calc R U . . .
C32 C 1.1689(6) 0.5768(7) 0.2389(6) 0.099(2) Uani 1 1 d . . . . .
H32 H 1.236533 0.569380 0.232303 0.119 Uiso 1 1 calc R U . . .
C33 C 1.1189(6) 0.5948(7) 0.1710(6) 0.101(2) Uani 1 1 d . . . . .
H33 H 1.152687 0.599751 0.117654 0.121 Uiso 1 1 calc R U . . .
C31 C 0.9254(9) 0.2051(10) -0.0188(8) 0.101(3) Uani 0.75 1 d . . P . .
N3 N 0.9803(10) 0.1597(12) -0.0490(10) 0.171(5) Uani 0.75 1 d . . P . .
C44 C 0.8559(10) 0.2590(10) 0.0168(9) 0.118(3) Uani 0.75 1 d . . P . .
H44A H 0.776492 0.199742 -0.021992 0.177 Uiso 0.75 1 calc R U P . .
H44B H 0.878814 0.327807 0.007025 0.177 Uiso 0.75 1 calc R U P . .
H44C H 0.863416 0.287262 0.090463 0.177 Uiso 0.75 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P3 106.18(5) . . ?
P1 Cu1 S1 109.27(5) . . ?
S1 Cu1 P3 113.43(5) . . ?
P2 Cu1 P3 117.38(5) . . ?
P2 Cu1 P1 89.91(5) . . ?
P2 Cu1 S1 117.02(5) . . ?
C24 P3 Cu1 123.73(15) . . ?
C24 P3 C18 101.4(2) . . ?
C18 P3 Cu1 114.39(15) . . ?
C17 P3 Cu1 109.54(15) . . ?
C17 P3 C24 101.4(2) . . ?
C17 P3 C18 104.07(19) . . ?
C11 P1 Cu1 119.51(15) . . ?
C11 P1 C5 102.0(2) . . ?
C11 P1 C4 104.5(2) . . ?
C5 P1 Cu1 126.28(15) . . ?
C5 P1 C4 98.6(2) . . ?
C4 P1 Cu1 101.94(15) . . ?
C1 S1 Cu1 105.69(16) . . ?
C40 P2 Cu1 123.00(16) . . ?
C40 P2 C41 103.8(2) . . ?
C40 P2 C3 104.0(2) . . ?
C41 P2 Cu1 120.25(16) . . ?
C41 P2 C3 100.6(2) . . ?
C3 P2 Cu1 101.52(15) . . ?
C2 S2 C1 91.0(2) . . ?
C1 N1 N2 109.8(4) . . ?
N1 N2 H2 120.3 . . ?
C2 N2 N1 119.5(4) . . ?
C2 N2 H2 120.3 . . ?
C29 C24 P3 120.6(4) . . ?
C29 C24 C25 117.9(5) . . ?
C25 C24 P3 121.6(3) . . ?
C16 C11 P1 123.3(4) . . ?
C16 C11 C12 118.6(4) . . ?
C12 C11 P1 118.1(3) . . ?
C23 C18 P3 117.3(3) . . ?
C19 C18 P3 124.1(4) . . ?
C19 C18 C23 118.6(4) . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
C17 C17 P3 110.7(4) 2_666 . ?
C17 C17 H17A 109.5 2_666 . ?
C17 C17 H17B 109.5 2_666 . ?
H17A C17 H17B 108.1 . . ?
S1 C1 S2 120.6(3) . . ?
N1 C1 S1 126.9(4) . . ?
N1 C1 S2 112.5(3) . . ?
C6 C5 P1 119.5(4) . . ?
C6 C5 C10 118.7(5) . . ?
C10 C5 P1 121.7(4) . . ?
C39 C40 P2 117.6(4) . . ?
C39 C40 C35 118.2(5) . . ?
C35 C40 P2 124.1(4) . . ?
C42 C41 P2 119.2(4) . . ?
C42 C41 C34 117.9(5) . . ?
C34 C41 P2 122.7(4) . . ?
C18 C23 H23 119.4 . . ?
C18 C23 C22 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
P2 C3 H3A 109.8 . . ?
P2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 P2 109.3(3) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C24 C29 H29 119.6 . . ?
C24 C29 C28 120.9(5) . . ?
C28 C29 H29 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
P1 C4 H4A 108.9 . . ?
P1 C4 H4B 108.9 . . ?
C3 C4 P1 113.4(3) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.1(5) . . ?
C38 C39 H39 119.9 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
S3 C2 S2 126.5(3) . . ?
N2 C2 S2 107.2(4) . . ?
N2 C2 S3 126.3(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H42 119.4 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C40 C35 H35 119.7 . . ?
C36 C35 C40 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C41 C34 H34 119.9 . . ?
C33 C34 C41 120.3(6) . . ?
C33 C34 H34 119.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C32 120.5(6) . . ?
C32 C43 H43 119.8 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(6) . . ?
C37 C36 H36 119.4 . . ?
C43 C32 H32 120.4 . . ?
C33 C32 C43 119.1(6) . . ?
C33 C32 H32 120.4 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.9(6) . . ?
C32 C33 H33 119.6 . . ?
N3 C31 C44 178.8(14) . . ?
C31 C44 H44A 109.5 . . ?
C31 C44 H44B 109.5 . . ?
C31 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 P3 2.3442(13) . ?
Cu1 P1 2.3283(13) . ?
Cu1 S1 2.3328(12) . ?
Cu1 P2 2.3138(13) . ?
P3 C24 1.830(5) . ?
P3 C18 1.835(4) . ?
P3 C17 1.826(4) . ?
P1 C11 1.828(5) . ?
P1 C5 1.829(5) . ?
P1 C4 1.846(5) . ?
S1 C1 1.709(5) . ?
P2 C40 1.814(5) . ?
P2 C41 1.834(5) . ?
P2 C3 1.846(5) . ?
S2 C1 1.753(5) . ?
S2 C2 1.727(5) . ?
S3 C2 1.678(5) . ?
N1 N2 1.394(5) . ?
N1 C1 1.299(6) . ?
N2 H2 0.8600 . ?
N2 C2 1.316(6) . ?
C24 C29 1.380(6) . ?
C24 C25 1.386(7) . ?
C11 C16 1.388(6) . ?
C11 C12 1.392(7) . ?
C18 C23 1.378(6) . ?
C18 C19 1.375(6) . ?
C17 C17 1.536(8) 2_666 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 C6 1.378(7) . ?
C5 C10 1.380(7) . ?
C40 C39 1.374(7) . ?
C40 C35 1.382(7) . ?
C41 C42 1.379(7) . ?
C41 C34 1.387(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.525(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.381(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.382(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.387(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.357(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.353(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.371(9) . ?
C27 H27 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.356(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.353(9) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.366(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.375(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.383(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.359(9) . ?
C8 C9 1.377(9) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.366(9) . ?
C37 C36 1.337(9) . ?
C38 H38 0.9300 . ?
C43 H43 0.9300 . ?
C43 C32 1.377(9) . ?
C36 H36 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.359(9) . ?
C33 H33 0.9300 . ?
C31 N3 1.106(14) . ?
C31 C44 1.363(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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 P3 C24 C29 -3.6(4) . . . . ?
Cu1 P3 C24 C25 175.8(3) . . . . ?
Cu1 P3 C18 C23 50.2(4) . . . . ?
Cu1 P3 C18 C19 -128.6(4) . . . . ?
Cu1 P3 C17 C17 -62.9(5) . . . 2_666 ?
Cu1 P1 C11 C16 -89.8(4) . . . . ?
Cu1 P1 C11 C12 88.2(4) . . . . ?
Cu1 P1 C5 C6 10.5(5) . . . . ?
Cu1 P1 C5 C10 -173.6(4) . . . . ?
Cu1 P1 C4 C3 33.9(3) . . . . ?
Cu1 S1 C1 S2 -151.7(2) . . . . ?
Cu1 S1 C1 N1 27.4(5) . . . . ?
Cu1 P2 C40 C39 -52.1(5) . . . . ?
Cu1 P2 C40 C35 124.8(5) . . . . ?
Cu1 P2 C41 C42 -14.3(5) . . . . ?
Cu1 P2 C41 C34 169.3(4) . . . . ?
Cu1 P2 C3 C4 46.2(4) . . . . ?
P3 C24 C29 C28 178.2(4) . . . . ?
P3 C24 C25 C26 -178.8(4) . . . . ?
P3 C18 C23 C22 179.1(4) . . . . ?
P3 C18 C19 C20 -179.2(5) . . . . ?
P1 C11 C16 C15 -178.2(4) . . . . ?
P1 C11 C12 C13 178.6(4) . . . . ?
P1 C5 C6 C7 175.9(4) . . . . ?
P1 C5 C10 C9 -175.4(5) . . . . ?
P2 C40 C39 C38 176.9(5) . . . . ?
P2 C40 C35 C36 -178.0(5) . . . . ?
P2 C41 C42 C43 -174.7(5) . . . . ?
P2 C41 C34 C33 176.3(5) . . . . ?
P2 C3 C4 P1 -55.0(4) . . . . ?
N1 N2 C2 S2 -0.8(6) . . . . ?
N1 N2 C2 S3 179.4(4) . . . . ?
N2 N1 C1 S1 -178.6(3) . . . . ?
N2 N1 C1 S2 0.5(5) . . . . ?
C24 P3 C18 C23 -85.4(4) . . . . ?
C24 P3 C18 C19 95.8(5) . . . . ?
C24 P3 C17 C17 69.4(5) . . . 2_666 ?
C24 C29 C28 C27 0.6(8) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C11 P1 C5 C6 151.8(4) . . . . ?
C11 P1 C5 C10 -32.3(5) . . . . ?
C11 P1 C4 C3 -91.2(4) . . . . ?
C11 C16 C15 C14 -2.2(9) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C18 P3 C24 C29 126.3(4) . . . . ?
C18 P3 C24 C25 -54.3(4) . . . . ?
C18 P3 C17 C17 174.4(4) . . . 2_666 ?
C18 C23 C22 C21 1.4(9) . . . . ?
C18 C19 C20 C21 -1.4(10) . . . . ?
C17 P3 C24 C29 -126.6(4) . . . . ?
C17 P3 C24 C25 52.8(4) . . . . ?
C17 P3 C18 C23 169.7(4) . . . . ?
C17 P3 C18 C19 -9.2(5) . . . . ?
C1 S2 C2 S3 -179.3(4) . . . . ?
C1 S2 C2 N2 0.9(4) . . . . ?
C1 N1 N2 C2 0.2(6) . . . . ?
C5 P1 C11 C16 125.6(4) . . . . ?
C5 P1 C11 C12 -56.4(4) . . . . ?
C5 P1 C4 C3 164.0(3) . . . . ?
C5 C6 C7 C8 -0.2(9) . . . . ?
C5 C10 C9 C8 -0.6(11) . . . . ?
C40 P2 C41 C42 -156.8(5) . . . . ?
C40 P2 C41 C34 26.8(5) . . . . ?
C40 P2 C3 C4 174.8(3) . . . . ?
C40 C39 C38 C37 1.1(11) . . . . ?
C40 C35 C36 C37 1.5(12) . . . . ?
C41 P2 C40 C39 89.0(4) . . . . ?
C41 P2 C40 C35 -94.1(5) . . . . ?
C41 P2 C3 C4 -77.9(4) . . . . ?
C41 C42 C43 C32 -2.7(11) . . . . ?
C41 C34 C33 C32 -0.8(12) . . . . ?
C23 C18 C19 C20 2.0(8) . . . . ?
C23 C22 C21 C20 -0.7(10) . . . . ?
C3 P2 C40 C39 -166.1(4) . . . . ?
C3 P2 C40 C35 10.8(6) . . . . ?
C3 P2 C41 C42 95.8(5) . . . . ?
C3 P2 C41 C34 -80.5(5) . . . . ?
C16 C11 C12 C13 -3.3(8) . . . . ?
C16 C15 C14 C13 0.0(10) . . . . ?
C29 C24 C25 C26 0.7(7) . . . . ?
C29 C28 C27 C26 0.7(9) . . . . ?
C12 C11 C16 C15 3.8(8) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C4 P1 C11 C16 23.3(5) . . . . ?
C4 P1 C11 C12 -158.7(4) . . . . ?
C4 P1 C5 C6 -101.2(4) . . . . ?
C4 P1 C5 C10 74.6(5) . . . . ?
C25 C24 C29 C28 -1.3(7) . . . . ?
C25 C26 C27 C28 -1.3(8) . . . . ?
C19 C18 C23 C22 -2.0(8) . . . . ?
C6 C5 C10 C9 0.5(9) . . . . ?
C39 C40 C35 C36 -1.1(10) . . . . ?
C2 S2 C1 S1 178.3(3) . . . . ?
C2 S2 C1 N1 -0.8(4) . . . . ?
C22 C21 C20 C19 0.8(10) . . . . ?
C42 C41 C34 C33 -0.1(10) . . . . ?
C42 C43 C32 C33 1.8(12) . . . . ?
C10 C5 C6 C7 -0.1(8) . . . . ?
C35 C40 C39 C38 -0.2(9) . . . . ?
C34 C41 C42 C43 1.8(10) . . . . ?
C7 C8 C9 C10 0.3(11) . . . . ?
C9 C8 C7 C6 0.1(10) . . . . ?
C38 C37 C36 C35 -0.6(12) . . . . ?
C43 C32 C33 C34 0.0(13) . . . . ?
C36 C37 C38 C39 -0.7(12) . . . . ?
