#------------------------------------------------------------------------------
#$Date: 2019-12-03 12:50:33 +0200 (Tue, 03 Dec 2019) $
#$Revision: 244887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556420.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_1556420
loop_
_publ_author_name
'Goldsworthy, J.'
'Thomas, S.D.'
'Tizzard, G.J.'
'Coles, S.J.'
'Owen, G.R.'
_publ_section_title
;
 Adding to the Family of Copper Complexes Featuring Borohydride Ligands
 Based on 2-Mercaptopyridyl Units
;
_journal_name_full               Inorganics
_journal_page_first              93
_journal_paper_doi               10.3390/inorganics7080093
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C23 H40 B Cu N P S'
_chemical_formula_sum            'C23 H40 B Cu N P S'
_chemical_formula_weight         467.94
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                96.9390(10)
_cell_angle_beta                 95.6170(10)
_cell_angle_gamma                112.3730(10)
_cell_formula_units_Z            2
_cell_length_a                   8.16720(10)
_cell_length_b                   9.38370(10)
_cell_length_c                   17.2612(2)
_cell_measurement_reflns_used    26623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.1570
_cell_measurement_theta_min      2.5930
_cell_volume                     1199.33(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -83.00 -21.00   0.50    0.50    --    5.00  49.00  90.00  124
  2  ω     49.00  92.00   0.50    0.50    --    5.00  49.00  90.00   86
  3  ω    -16.00  45.00   0.50    0.50    --    5.00  49.00  90.00  122
  4  ω     12.00  46.00   0.50    0.50    --  -42.00  53.00 111.68   68
  5  ω    -71.00 -45.00   0.50    0.50    --  -42.00  53.00 111.68   52
  6  ω    -99.00 -73.00   0.50    0.50    --  -52.30  59.00-150.00   52
  7  ω      0.00  34.00   0.50    0.50    --  -52.30  59.00 -30.00   68
  8  ω      6.00  37.00   0.50    0.50    --  -52.30  59.00   0.00   62
  9  ω   -121.00 -96.00   0.50    0.50    --  -52.30  59.00 -90.00   50
 10  ω     10.00  36.00   0.50    0.50    --  -52.30  59.00 120.00   52
 11  ω    -93.00 -54.00   0.50    0.50    --  -52.30  59.00  60.00   78
 12  ω   -140.00-112.00   0.50    0.50    --  -52.30  59.00-150.00   56
 13  ω    -30.00  36.00   0.50    0.50    --  -52.30  59.00 -90.00  132
 14  ω      4.00  32.00   0.50    0.50    --  -52.30  59.00-150.00   56
 15  ω    -88.00 -63.00   0.50    0.50    --  -52.30  59.00 -30.00   50
 16  ω   -137.00-111.00   0.50    0.50    --  -52.30  59.00 -30.00   52
 17  ω   -123.00 -97.00   0.50    0.50    --  -52.30  59.00  60.00   52
 18  ω    -10.00  37.00   0.50    0.50    --  -52.30  59.00  60.00   94
 19  ω    -60.00 -34.00   0.50    0.50    --  -52.30  59.00 -90.00   52
 20  ω   -150.00-125.00   0.50    0.50    --  -66.00  57.00 172.02   50
 21  ω    -12.00  23.00   0.50    0.50    --  -66.00  57.00 172.02   70
 22  ω    -23.00  11.00   0.50    0.50    --  -78.00  56.00 122.68   68
 23  ω   -110.00 -59.00   0.50    0.50    --  -90.00  57.00 -58.75  102
 24  ω   -159.00-114.00   0.50    0.50    --  -90.00  57.00 -58.75   90
 25  ω    -91.00  -1.00   0.50    0.50    --  -90.00  59.00 -20.28  180
 26  ω    -27.00  -1.00   0.50    0.50    --  -90.00  57.00 -13.81   52
 27  ω    -97.00 -44.00   0.50    0.50    --  -90.00  59.00  13.94  106
 28  ω    -39.00  -1.00   0.50    0.50    --  -90.00  59.00  13.94   76
 29  ω   -109.00 -47.00   0.50    0.50    --  -90.00  57.00 -13.81  124
 30  ω   -102.00  -1.00   0.50    0.50    --  -90.00  59.00-103.36  202
 31  ω    -31.00  -2.00   0.50    0.50    --  -90.00  59.00 116.61   58
 32  ω   -119.00 -45.00   0.50    0.50    --  -90.00  59.00 116.61  148
 33  ω   -165.00-122.00   0.50    0.50    --  -90.00  59.00-103.36   86
 34  ω   -156.00-130.00   0.50    0.50    --  -90.00  59.00 -20.28   52
 35  ω   -168.00-134.00   0.50    0.50    --  -90.00  59.00 116.61   68
 36  ω   -116.00  -3.00   0.50    0.50    --  -90.00  58.00-165.39  226
 37  ω    -30.00  -1.00   0.50    0.50    --  -90.00  57.00  59.54   58
 38  ω   -105.00 -71.00   0.50    0.50    --  -90.00  55.00-139.67   68
 39  ω   -175.00  -1.00   0.50    0.50    --  -90.00  58.00-123.71  348
 40  ω    -53.00  -3.00   0.50    0.50    --  -90.00  58.00 126.70  100
 41  ω   -178.00  -1.00   0.50    0.50    --  -90.00  57.00  69.81  354
 42  ω    -60.00  -1.00   0.50    0.50    --  -90.00  55.00-139.67  118
 43  ω    -75.00 -49.00   0.50    0.50    --  -90.00  57.00  59.54   52
 44  ω   -122.00 -60.00   0.50    0.50    --  -90.00  55.00 -89.23  124
 45  ω    -45.00  -1.00   0.50    0.50    --  -90.00  55.00 -89.23   88
 46  ω   -154.00  -2.00   0.50    0.50    --  -90.00  49.00  30.00  304
 47  ω   -109.00 -69.00   0.50    0.50    --  -90.00  58.00 126.70   80
 48  ω    -34.00  -1.00   0.50    0.50    --  -90.00  59.00-175.16   66
 49  ω   -115.00 -40.00   0.50    0.50    --  -90.00  59.00-175.16  150
 50  ω   -116.00 -90.00   0.50    0.50    --  -90.00  59.00 107.23   52
 51  ω    -79.00  -1.00   0.50    0.50    --  -90.00  59.00 107.23  156
 52  ω   -176.00  -1.00   0.50    0.50    --  -90.00  59.00 -42.19  350
 53  ω   -114.00  -1.00   0.50    0.50    --  -90.00  57.00  87.79  226
 54  ω    -28.00  -1.00   0.50    0.50    --  -90.00  58.00 159.07   54
 55  ω   -177.00 -39.00   0.50    0.50    --  -90.00  58.00 159.07  276
 56  ω   -164.00-128.00   0.50    0.50    --  -90.00  59.00-175.16   72
 57  ω    -26.00  -1.00   0.50    0.50    --  -90.00  57.00 -58.75   50
 58  ω   -175.00-124.00   0.50    0.50    --  -90.00  57.00  87.79  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0187269000
_diffrn_orient_matrix_UB_12      0.1570367000
_diffrn_orient_matrix_UB_13      -0.0011538000
_diffrn_orient_matrix_UB_21      -0.0398669000
_diffrn_orient_matrix_UB_22      -0.0360546000
_diffrn_orient_matrix_UB_23      -0.0909594000
_diffrn_orient_matrix_UB_31      -0.2017832000
_diffrn_orient_matrix_UB_32      -0.0807292000
_diffrn_orient_matrix_UB_33      0.0034761000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30937
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.033
_diffrn_reflns_theta_min         2.611
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_recrystallization_method
'The material was recrystallised from ether and hexane'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0236
_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)+(0.0289P)²+0.7424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4402
_reflns_number_total             4471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2019-7-93-2.cif
_cod_data_source_block           2
_cod_database_code               1556420
_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   0.897
_shelx_estimated_absorpt_t_min   0.635
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_date_sample_data_collection 2019-02-25
_olex2_date_sample_submission    2019-02-20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id JG11
_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 2.133
_oxdiff_exptl_absorpt_empirical_full_min 0.705
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 0.59890(3) 0.30934(2) 0.31737(2) 0.01664(7) Uani 1 1 d D . . . .
S1A S 0.90081(16) 0.41068(18) 0.33845(6) 0.0211(2) Uani 0.795(2) 1 d D . P A 1
S1B S 0.5736(17) 0.1942(16) 0.4281(7) 0.0216(15) Uani 0.205(2) 1 d D . P A 2
P1 P 0.41270(4) 0.32604(4) 0.22229(2) 0.01360(8) Uani 1 1 d . . . . .
C1A C 0.93680(19) 0.32609(16) 0.41820(8) 0.0207(3) Uani 0.795(2) 1 d D . P A 1
C1B C 0.80187(17) 0.23487(14) 0.45273(7) 0.0194(3) Uani 0.205(2) 1 d D . P A 2
N1A N 0.80187(17) 0.23487(14) 0.45273(7) 0.0194(3) Uani 0.795(2) 1 d D . P A 1
N1B N 0.93680(19) 0.32609(16) 0.41820(8) 0.0207(3) Uani 0.205(2) 1 d D . P A 2
C2 C 1.1142(2) 0.3502(2) 0.44712(9) 0.0295(3) Uani 1 1 d . . . . .
H2A H 1.209874 0.417206 0.424533 0.035 Uiso 0.795(2) 1 calc R . P A 1
H2B H 1.209874 0.417206 0.424533 0.035 Uiso 0.205(2) 1 calc R . P A 2
C3 C 1.1516(2) 0.2793(2) 0.50690(10) 0.0346(4) Uani 1 1 d . . . . .
H3 H 1.271771 0.294748 0.525068 0.042 Uiso 1 1 calc R . . . .
C4 C 1.0109(3) 0.1837(2) 0.54100(9) 0.0339(4) Uani 1 1 d . . . . .
H4 H 1.033650 0.132749 0.582565 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8401(2) 0.16456(18) 0.51374(9) 0.0270(3) Uani 1 1 d . . . . .
H5A H 0.744538 0.100805 0.537517 0.032 Uiso 0.795(2) 1 calc R . P A 1
H5B H 0.744538 0.100805 0.537517 0.032 Uiso 0.205(2) 1 calc R . P A 2
C6 C 0.50599(17) 0.35509(15) 0.12924(8) 0.0151(3) Uani 1 1 d . . . . .
H6 H 0.422879 0.380673 0.092362 0.018 Uiso 1 1 calc R . . . .
C7 C 0.69006(18) 0.49341(16) 0.14519(8) 0.0184(3) Uani 1 1 d . . . . .
H7A H 0.677235 0.588918 0.169554 0.022 Uiso 1 1 calc R . . . .
H7B H 0.773194 0.471455 0.182928 0.022 Uiso 1 1 calc R . . . .
C8 C 0.76871(19) 0.52173(16) 0.06880(8) 0.0200(3) Uani 1 1 d . . . . .
H8A H 0.690745 0.552281 0.032718 0.024 Uiso 1 1 calc R . . . .
H8B H 0.888706 0.608706 0.081050 0.024 Uiso 1 1 calc R . . . .
C9 C 0.78451(19) 0.37485(17) 0.02815(8) 0.0213(3) Uani 1 1 d . . . . .
H9A H 0.828790 0.393757 -0.022590 0.026 Uiso 1 1 calc R . . . .
H9B H 0.872486 0.350798 0.061914 0.026 Uiso 1 1 calc R . . . .
C10 C 0.6038(2) 0.23568(17) 0.01275(8) 0.0226(3) Uani 1 1 d . . . . .
H10A H 0.619222 0.140817 -0.010675 0.027 Uiso 1 1 calc R . . . .
H10B H 0.519887 0.255092 -0.025778 0.027 Uiso 1 1 calc R . . . .
C11 C 0.52344(19) 0.20742(16) 0.08897(8) 0.0196(3) Uani 1 1 d . . . . .
H11A H 0.601106 0.177467 0.125540 0.023 Uiso 1 1 calc R . . . .
H11B H 0.403745 0.120060 0.076441 0.023 Uiso 1 1 calc R . . . .
C12 C 0.20119(18) 0.14946(15) 0.19329(8) 0.0158(3) Uani 1 1 d . . . . .
H12 H 0.235283 0.061021 0.174509 0.019 Uiso 1 1 calc R . . . .
C13 C 0.10641(18) 0.10717(16) 0.26510(8) 0.0181(3) Uani 1 1 d . . . . .
H13A H 0.190746 0.097601 0.307399 0.022 Uiso 1 1 calc R . . . .
H13B H 0.070220 0.192044 0.285753 0.022 Uiso 1 1 calc R . . . .
C14 C -0.05964(19) -0.04700(17) 0.24300(9) 0.0225(3) Uani 1 1 d . . . . .
H14A H -0.021908 -0.133880 0.228357 0.027 Uiso 1 1 calc R . . . .
H14B H -0.122153 -0.067473 0.289348 0.027 Uiso 1 1 calc R . . . .
C15 C -0.18843(19) -0.04181(17) 0.17406(9) 0.0252(3) Uani 1 1 d . . . . .
H15A H -0.289825 -0.145191 0.158860 0.030 Uiso 1 1 calc R . . . .
H15B H -0.237526 0.036492 0.190844 0.030 Uiso 1 1 calc R . . . .
C16 C -0.0945(2) 0.00045(17) 0.10294(9) 0.0259(3) Uani 1 1 d . . . . .
H16A H -0.179294 0.008443 0.060279 0.031 Uiso 1 1 calc R . . . .
H16B H -0.055889 -0.083141 0.082776 0.031 Uiso 1 1 calc R . . . .
C17 C 0.06880(19) 0.15611(16) 0.12562(8) 0.0207(3) Uani 1 1 d . . . . .
H17A H 0.029021 0.240910 0.142138 0.025 Uiso 1 1 calc R . . . .
H17B H 0.129650 0.180179 0.079069 0.025 Uiso 1 1 calc R . . . .
C18 C 0.34333(18) 0.49096(15) 0.24713(8) 0.0153(3) Uani 1 1 d . . . . .
H18 H 0.230084 0.446779 0.269875 0.018 Uiso 1 1 calc R . . . .
C19 C 0.48062(19) 0.61731(16) 0.31310(8) 0.0197(3) Uani 1 1 d . . . . .
H19A H 0.503919 0.567984 0.358144 0.024 Uiso 1 1 calc R . . . .
H19B H 0.595064 0.667136 0.293142 0.024 Uiso 1 1 calc R . . . .
C20 C 0.4118(2) 0.74201(17) 0.34122(9) 0.0237(3) Uani 1 1 d . . . . .
H20A H 0.304652 0.694045 0.366458 0.028 Uiso 1 1 calc R . . . .
H20B H 0.505181 0.824723 0.381358 0.028 Uiso 1 1 calc R . . . .
C21 C 0.3633(2) 0.81534(16) 0.27292(9) 0.0237(3) Uani 1 1 d . . . . .
H21A H 0.473315 0.874858 0.251997 0.028 Uiso 1 1 calc R . . . .
H21B H 0.310742 0.889428 0.292468 0.028 Uiso 1 1 calc R . . . .
C22 C 0.2294(2) 0.69039(16) 0.20663(9) 0.0216(3) Uani 1 1 d . . . . .
H22A H 0.206719 0.740501 0.161816 0.026 Uiso 1 1 calc R . . . .
H22B H 0.114372 0.639300 0.225885 0.026 Uiso 1 1 calc R . . . .
C23 C 0.29962(18) 0.56663(15) 0.17810(8) 0.0176(3) Uani 1 1 d . . . . .
H23A H 0.408926 0.615857 0.154445 0.021 Uiso 1 1 calc R . . . .
H23B H 0.208111 0.485060 0.136846 0.021 Uiso 1 1 calc R . . . .
B1A B 0.598(2) 0.202(2) 0.4207(10) 0.027(2) Uani 0.795(2) 1 d D . P A 1
B1B B 0.878(4) 0.382(3) 0.3396(15) 0.036(9) Uiso 0.205(2) 1 d D . P A 2
H1AA H 0.562(4) 0.138(3) 0.3559(14) 0.054 Uiso 0.795(2) 1 d DR . P A 1
H1AB H 0.586(4) 0.322(3) 0.4221(15) 0.054 Uiso 0.795(2) 1 d DR . P A 1
H1BA H 0.798(9) 0.458(8) 0.354(6) 0.054 Uiso 0.205(2) 1 d DR . P A 2
H1BB H 0.794(9) 0.275(7) 0.292(5) 0.054 Uiso 0.205(2) 1 d DR . P A 2
H1AC H 0.516(4) 0.130(3) 0.4631(15) 0.054 Uiso 0.795(2) 1 d DR . P A 1
H1BC H 1.016(7) 0.455(8) 0.323(5) 0.054 Uiso 0.205(2) 1 d DR . P A 2
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'
B B 0.0090 0.0039 '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'
Cu Cu -1.9646 0.5888 '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
S1A Cu1 H1AA 98.2(9) . .
S1A Cu1 H1AB 93.0(9) . .
S1B Cu1 H1BA 96(3) . .
S1B Cu1 H1BB 97(3) . .
P1 Cu1 S1A 129.93(3) . .
P1 Cu1 S1B 135.9(3) . .
P1 Cu1 H1AA 123.0(9) . .
P1 Cu1 H1AB 128.5(8) . .
P1 Cu1 H1BA 122(3) . .
P1 Cu1 H1BB 118(3) . .
H1AA Cu1 H1AB 63.9(11) . .
H1BA Cu1 H1BB 65.2(17) . .
C1A S1A Cu1 99.53(8) . .
C1B S1B Cu1 96.2(5) . .
C6 P1 Cu1 113.30(4) . .
C6 P1 C12 104.25(6) . .
C6 P1 C18 105.57(6) . .
C12 P1 Cu1 114.21(4) . .
C12 P1 C18 105.42(6) . .
C18 P1 Cu1 113.20(4) . .
N1A C1A S1A 122.92(11) . .
N1A C1A C2 118.87(13) . .
C2 C1A S1A 118.19(12) . .
N1B C1B S1B 126.4(4) . .
N1B C1B C5 119.66(13) . .
C5 C1B S1B 114.0(4) . .
C1A N1A C5 119.66(13) . .
C1A N1A B1A 120.6(6) . .
C5 N1A B1A 119.7(6) . .
C1B N1B C2 118.87(13) . .
C1B N1B B1B 116.3(10) . .
C2 N1B B1B 124.4(10) . .
C1A C2 H2A 119.3 . .
N1B C2 H2B 119.3 . .
C3 C2 C1A 121.35(16) . .
C3 C2 N1B 121.35(16) . .
C3 C2 H2A 119.3 . .
C3 C2 H2B 119.3 . .
C2 C3 H3 120.5 . .
C2 C3 C4 119.04(15) . .
C4 C3 H3 120.5 . .
C3 C4 H4 120.5 . .
C5 C4 C3 118.98(15) . .
C5 C4 H4 120.5 . .
C1B C5 H5B 119.0 . .
N1A C5 H5A 119.0 . .
C4 C5 C1B 122.07(16) . .
C4 C5 N1A 122.07(16) . .
C4 C5 H5A 119.0 . .
C4 C5 H5B 119.0 . .
P1 C6 H6 108.3 . .
C7 C6 P1 110.21(9) . .
C7 C6 H6 108.3 . .
C11 C6 P1 111.96(9) . .
C11 C6 H6 108.3 . .
C11 C6 C7 109.77(11) . .
C6 C7 H7A 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C8 C7 C6 111.23(11) . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C9 C8 C7 110.81(11) . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
C8 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C10 C9 C8 110.97(11) . .
C10 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C9 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C9 C10 C11 111.62(12) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
C10 C11 C6 110.81(11) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
P1 C12 H12 106.6 . .
C13 C12 P1 111.00(9) . .
C13 C12 H12 106.6 . .
C17 C12 P1 115.56(9) . .
C17 C12 H12 106.6 . .
C17 C12 C13 109.88(11) . .
C12 C13 H13A 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C14 C13 C12 111.24(11) . .
C14 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
C13 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C15 C14 C13 111.36(11) . .
C15 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C14 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C16 C15 C14 111.29(12) . .
C16 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 C17 110.65(12) . .
H16A C16 H16B 108.1 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
C12 C17 H17A 109.4 . .
C12 C17 H17B 109.4 . .
C16 C17 C12 110.98(11) . .
C16 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
P1 C18 H18 106.1 . .
C19 C18 P1 110.98(9) . .
C19 C18 H18 106.1 . .
C23 C18 P1 116.80(9) . .
C23 C18 H18 106.1 . .
C23 C18 C19 110.09(11) . .
C18 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C20 C19 C18 110.98(11) . .
C20 C19 H19A 109.4 . .
C20 C19 H19B 109.4 . .
C19 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C21 C20 C19 111.59(12) . .
C21 C20 H20A 109.3 . .
C21 C20 H20B 109.3 . .
C20 C21 H21A 109.4 . .
C20 C21 H21B 109.4 . .
C20 C21 C22 111.16(12) . .
H21A C21 H21B 108.0 . .
C22 C21 H21A 109.4 . .
C22 C21 H21B 109.4 . .
C21 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C21 C22 C23 111.37(12) . .
H22A C22 H22B 108.0 . .
C23 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
C22 C23 C18 110.65(11) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
N1A B1A H1AA 108.6(19) . .
N1A B1A H1AB 108.0(19) . .
N1A B1A H1AC 105.0(19) . .
H1AA B1A H1AB 108.5(19) . .
H1AA B1A H1AC 114(2) . .
H1AB B1A H1AC 112(2) . .
N1B B1B H1BA 110(5) . .
N1B B1B H1BB 110(5) . .
N1B B1B H1BC 101(5) . .
H1BA B1B H1BB 110(3) . .
H1BA B1B H1BC 112(3) . .
H1BB B1B H1BC 113(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1A 2.2523(12) .
Cu1 S1B 2.296(12) .
Cu1 P1 2.1876(4) .
Cu1 H1AA 1.75(2) .
Cu1 H1AB 1.81(2) .
Cu1 H1BA 1.68(8) .
Cu1 H1BB 1.82(8) .
S1A C1A 1.7244(17) .
S1B C1B 1.751(13) .
P1 C6 1.8499(13) .
P1 C12 1.8524(13) .
P1 C18 1.8587(13) .
C1A N1A 1.3550(19) .
C1A C2 1.408(2) .
C1B N1B 1.3550(19) .
C1B C5 1.3794(19) .
N1A C5 1.3794(19) .
N1A B1A 1.602(16) .
N1B C2 1.408(2) .
N1B B1B 1.61(2) .
C2 H2A 0.9500 .
C2 H2B 0.9500 .
C2 C3 1.363(2) .
C3 H3 0.9500 .
C3 C4 1.396(3) .
C4 H4 0.9500 .
C4 C5 1.363(2) .
C5 H5A 0.9500 .
C5 H5B 0.9500 .
C6 H6 1.0000 .
C6 C7 1.5387(18) .
C6 C11 1.5365(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.5305(18) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.526(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.525(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.5339(19) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12 1.0000 .
C12 C13 1.5381(18) .
C12 C17 1.5360(18) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.5328(19) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.527(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.524(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.5306(19) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18 1.0000 .
C18 C19 1.5399(18) .
C18 C23 1.5380(18) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.5291(19) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.527(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.528(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.5308(18) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
B1A H1AA 1.16(2) .
B1A H1AB 1.17(2) .
B1A H1AC 1.14(2) .
B1B H1BA 1.16(2) .
B1B H1BB 1.15(2) .
B1B H1BC 1.15(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
Cu1 S1A C1A N1A -3.34(14) . . . .
Cu1 S1A C1A C2 175.02(11) . . . .
Cu1 S1B C1B N1B 7.9(8) . . . .
Cu1 S1B C1B C5 -172.3(2) . . . .
Cu1 P1 C6 C7 -51.70(10) . . . .
Cu1 P1 C6 C11 70.78(10) . . . .
Cu1 P1 C12 C13 55.10(10) . . . .
Cu1 P1 C12 C17 -178.94(8) . . . .
Cu1 P1 C18 C19 21.99(10) . . . .
Cu1 P1 C18 C23 149.28(9) . . . .
S1A C1A N1A C5 176.67(12) . . . .
S1A C1A N1A B1A -0.5(8) . . . .
S1A C1A C2 C3 -176.03(13) . . . .
S1B C1B N1B C2 178.1(6) . . . .
S1B C1B N1B B1B -9.1(14) . . . .
S1B C1B C5 C4 -179.7(5) . . . .
P1 C6 C7 C8 -179.00(9) . . . .
P1 C6 C11 C10 -179.10(9) . . . .
P1 C12 C13 C14 -174.85(9) . . . .
P1 C12 C17 C16 176.08(10) . . . .
P1 C18 C19 C20 -172.41(10) . . . .
P1 C18 C23 C22 175.11(9) . . . .
C1A N1A C5 C4 0.0(2) . . . .
C1A C2 C3 C4 -1.4(2) . . . .
C1B N1B C2 C3 2.4(2) . . . .
N1A C1A C2 C3 2.4(2) . . . .
N1B C1B C5 C4 0.0(2) . . . .
N1B C2 C3 C4 -1.4(2) . . . .
C2 C1A N1A C5 -1.7(2) . . . .
C2 C1A N1A B1A -178.9(8) . . . .
C2 C3 C4 C5 -0.3(2) . . . .
C3 C4 C5 C1B 1.0(2) . . . .
C3 C4 C5 N1A 1.0(2) . . . .
C5 C1B N1B C2 -1.7(2) . . . .
C5 C1B N1B B1B 171.2(12) . . . .
C6 P1 C12 C13 179.26(9) . . . .
C6 P1 C12 C17 -54.77(11) . . . .
C6 P1 C18 C19 -102.49(10) . . . .
C6 P1 C18 C23 24.80(11) . . . .
C6 C7 C8 C9 -57.15(15) . . . .
C7 C6 C11 C10 -56.37(15) . . . .
C7 C8 C9 C10 55.78(15) . . . .
C8 C9 C10 C11 -55.62(15) . . . .
C9 C10 C11 C6 56.22(15) . . . .
C11 C6 C7 C8 57.24(14) . . . .
C12 P1 C6 C7 -176.45(9) . . . .
C12 P1 C6 C11 -53.97(10) . . . .
C12 P1 C18 C19 147.52(9) . . . .
C12 P1 C18 C23 -85.19(11) . . . .
C12 C13 C14 C15 -55.28(16) . . . .
C13 C12 C17 C16 -57.39(15) . . . .
C13 C14 C15 C16 55.16(17) . . . .
C14 C15 C16 C17 -56.20(17) . . . .
C15 C16 C17 C12 57.69(16) . . . .
C17 C12 C13 C14 56.08(14) . . . .
C18 P1 C6 C7 72.72(10) . . . .
C18 P1 C6 C11 -164.80(9) . . . .
C18 P1 C12 C13 -69.80(10) . . . .
C18 P1 C12 C17 56.17(11) . . . .
C18 C19 C20 C21 -55.79(16) . . . .
C19 C18 C23 C22 -57.17(15) . . . .
C19 C20 C21 C22 54.79(17) . . . .
C20 C21 C22 C23 -55.30(16) . . . .
C21 C22 C23 C18 56.80(15) . . . .
C23 C18 C19 C20 56.72(15) . . . .
B1A N1A C5 C4 177.3(8) . . . .
B1B N1B C2 C3 -169.9(13) . . . .
