#------------------------------------------------------------------------------
#$Date: 2021-01-07 05:58:43 +0100 (jue 07 de ene de 2021) $
#$Revision: 260706 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/73/7127356.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_7127356
loop_
_publ_author_name
'Horsley Downie, Thomas M.'
'Hall, Jonathan W.'
'Collier Finn, Thomas P.'
'Liptrot, David J.'
'Lowe, John P.'
'Mahon, Mary F.'
'McMullin, Claire L.'
'Whittlesey, Michael K.'
_publ_section_title
;
 The first ring-expanded NHC-copper(i) phosphides as catalysts in the
 highly selective hydrophosphination of isocyanates.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13359
_journal_page_last               13362
_journal_paper_doi               10.1039/d0cc05694d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C41 H50 Cu N2 P S2, C6 H6'
_chemical_formula_sum            'C47 H56 Cu N2 P S2'
_chemical_formula_weight         807.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.70630(10)
_cell_length_b                   12.65770(10)
_cell_length_c                   32.3409(3)
_cell_measurement_reflns_used    15416
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1960
_cell_measurement_theta_min      4.1750
_cell_volume                     4331.17(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.349
_diffrn_reflns_theta_min         2.765
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0445
_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)+(0.0630P)²+1.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7647
_reflns_number_total             8598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05694d2.cif
_cod_data_source_block           s20djl04
_cod_depositor_comments
'Adding full bibliography for 7127351--7127357.cif.'
_cod_database_code               7127356
_shelx_shelxl_version_number     2014/7
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C46 \\sim C45-C44 \\sim C43-C42
 with sigma of 0.005
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C42-C47 \\sim C42A-C47A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C46-C42 \\sim C46A-C42A
 with sigma of 0.04
 C46-C44 \\sim C46A-C44A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C43-C47 \\sim C43A-C47A
 with sigma of 0.04
3. Others
 Fixed Sof: C42(0.6) H42(0.6) C47(0.6) H47(0.6) C46(0.6) H46(0.6) C45(0.6)
 H45(0.6) C44(0.6) H44(0.6) C43(0.6) H43(0.6) C42A(0.4) H42A(0.4) C47A(0.4)
 H47A(0.4) C46A(0.4) H46A(0.4) C45A(0.4) H45A(0.4) C44A(0.4) H44A(0.4)
 C43A(0.4) H43A(0.4)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C47(H47), C46(H46), C45(H45), C44(H44), C43(H43), C42A(H42A),
 C47A(H47A), C46A(H46A), C45A(H45A), C44A(H44A), C43A(H43A)
4.d Fitted hexagon refined as free rotating group:
 C42(C47,C46,C45,C44,C43), C42A(C47A,C46A,C45A,C44A,C43A)
4.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.69202(3) 0.42185(2) 0.63126(2) 0.03295(10) Uani 1 1 d . . . . .
S1 S 0.47811(5) 0.36800(5) 0.61550(2) 0.04834(16) Uani 1 1 d . . . . .
S2 S 0.30181(5) 0.46939(5) 0.66890(2) 0.04390(14) Uani 1 1 d . . . . .
P1 P 0.57806(5) 0.53962(4) 0.66544(2) 0.02951(12) Uani 1 1 d . . . . .
N1 N 0.92071(15) 0.42425(12) 0.59238(5) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.91999(15) 0.30413(12) 0.64513(5) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.85890(18) 0.38173(14) 0.62174(6) 0.0293(4) Uani 1 1 d . . . . .
C2 C 1.0435(2) 0.38860(17) 0.58225(7) 0.0365(4) Uani 1 1 d . . . . .
H2A H 1.1102 0.4338 0.5961 0.044 Uiso 1 1 calc R U . . .
H2B H 1.0433 0.3938 0.5523 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0686(2) 0.27542(17) 0.59621(8) 0.0424(5) Uani 1 1 d . . . . .
H3A H 1.0125 0.2283 0.5784 0.051 Uiso 1 1 calc R U . . .
H3B H 1.1550 0.2564 0.5939 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0470(2) 0.26422(17) 0.64091(7) 0.0390(5) Uani 1 1 d . . . . .
H4A H 1.0541 0.1905 0.6492 0.047 Uiso 1 1 calc R U . . .
H4B H 1.1107 0.3039 0.6591 0.047 Uiso 1 1 calc R U . . .
C5 C 0.86970(19) 0.51499(15) 0.56867(6) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.9075(2) 0.61585(16) 0.58338(7) 0.0363(4) Uani 1 1 d . . . . .
C7 C 0.8676(2) 0.70160(18) 0.55766(8) 0.0445(5) Uani 1 1 d . . . . .
H7 H 0.8911 0.7696 0.5666 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7939(2) 0.68714(19) 0.51931(8) 0.0483(6) Uani 1 1 d . . . . .
H8 H 0.7693 0.7453 0.5024 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7563(2) 0.5874(2) 0.50571(7) 0.0458(5) Uani 1 1 d . . . . .
H9 H 0.7050 0.5792 0.4800 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7939(2) 0.49818(17) 0.52999(7) 0.0370(4) Uani 1 1 d . . . . .
C11 C 0.9872(2) 0.63342(17) 0.62626(7) 0.0420(5) Uani 1 1 d . . . . .
H11 H 1.0245 0.5653 0.6357 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9057(2) 0.6696(2) 0.65837(8) 0.0516(6) Uani 1 1 d . . . . .
H12A H 0.8669 0.7360 0.6498 0.077 Uiso 1 1 calc R U . . .
H12B H 0.9576 0.6777 0.6851 0.077 Uiso 1 1 calc R U . . .
H12C H 0.8413 0.6179 0.6604 0.077 Uiso 1 1 calc R U . . .
C13 C 1.0953(3) 0.7112(3) 0.62548(9) 0.0732(9) Uani 1 1 d . . . . .
H13A H 1.1492 0.6865 0.6064 0.110 Uiso 1 1 calc R U . . .
H13B H 1.1433 0.7169 0.6530 0.110 Uiso 1 1 calc R U . . .
H13C H 1.0617 0.7792 0.6166 0.110 Uiso 1 1 calc R U . . .
C14 C 0.7549(2) 0.3885(2) 0.51403(7) 0.0465(5) Uani 1 1 d . . . . .
H14 H 0.7981 0.3370 0.5339 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6124(3) 0.3712(3) 0.51128(10) 0.0722(9) Uani 1 1 d . . . . .
H15A H 0.5873 0.3860 0.5379 0.108 Uiso 1 1 calc R U . . .
H15B H 0.5923 0.2992 0.5037 0.108 Uiso 1 1 calc R U . . .
H15C H 0.5681 0.4175 0.4905 0.108 Uiso 1 1 calc R U . . .
C16 C 0.7947(3) 0.3677(2) 0.47122(9) 0.0651(8) Uani 1 1 d . . . . .
H16A H 0.7515 0.4159 0.4510 0.098 Uiso 1 1 calc R U . . .
H16B H 0.7734 0.2964 0.4627 0.098 Uiso 1 1 calc R U . . .
H16C H 0.8843 0.3776 0.4731 0.098 Uiso 1 1 calc R U . . .
C17 C 0.86133(19) 0.26218(15) 0.67900(6) 0.0332(4) Uani 1 1 d . . . . .
C18 C 0.8812(2) 0.31368(16) 0.71780(7) 0.0349(4) Uani 1 1 d . . . . .
C19 C 0.8221(2) 0.27183(18) 0.74970(7) 0.0425(5) Uani 1 1 d . . . . .
H19 H 0.8322 0.3052 0.7756 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7486(2) 0.18153(19) 0.74346(7) 0.0442(5) Uani 1 1 d . . . . .
H20 H 0.7093 0.1552 0.7650 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7337(2) 0.13049(18) 0.70536(7) 0.0430(5) Uani 1 1 d . . . . .
H21 H 0.6856 0.0690 0.7017 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7894(2) 0.16944(16) 0.67213(7) 0.0365(4) Uani 1 1 d . . . . .
C23 C 0.9718(2) 0.40700(17) 0.72664(7) 0.0388(5) Uani 1 1 d . . . . .
H23 H 0.9859 0.4363 0.6997 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9218(2) 0.4954(2) 0.75153(8) 0.0500(6) Uani 1 1 d . . . . .
H24A H 0.8428 0.5204 0.7368 0.075 Uiso 1 1 calc R U . . .
H24B H 0.9817 0.5523 0.7551 0.075 Uiso 1 1 calc R U . . .
H24C H 0.9096 0.4691 0.7785 0.075 Uiso 1 1 calc R U . . .
C25 C 1.0999(2) 0.36816(19) 0.74981(8) 0.0466(5) Uani 1 1 d . . . . .
H25A H 1.0905 0.3466 0.7776 0.070 Uiso 1 1 calc R U . . .
H25B H 1.1606 0.4243 0.7512 0.070 Uiso 1 1 calc R U . . .
H25C H 1.1285 0.3093 0.7350 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7717(2) 0.11147(18) 0.63046(7) 0.0428(5) Uani 1 1 d . . . . .
H26 H 0.8109 0.1542 0.6107 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6329(3) 0.0981(2) 0.61260(10) 0.0643(8) Uani 1 1 d . . . . .
H27A H 0.5926 0.0550 0.6311 0.096 Uiso 1 1 calc R U . . .
H27B H 0.6256 0.0647 0.5857 0.096 Uiso 1 1 calc R U . . .
H27C H 0.5929 0.1661 0.6097 0.096 Uiso 1 1 calc R U . . .
C28 C 0.8367(3) 0.0037(2) 0.63392(10) 0.0679(8) Uani 1 1 d . . . . .
H28A H 0.9248 0.0125 0.6446 0.102 Uiso 1 1 calc R U . . .
H28B H 0.8280 -0.0286 0.6068 0.102 Uiso 1 1 calc R U . . .
H28C H 0.7983 -0.0407 0.6525 0.102 Uiso 1 1 calc R U . . .
C29 C 0.43681(18) 0.45583(15) 0.65099(6) 0.0328(4) Uani 1 1 d . . . . .
C30 C 0.53084(18) 0.65966(15) 0.63651(6) 0.0305(4) Uani 1 1 d . . . . .
C31 C 0.4341(2) 0.72561(16) 0.64623(7) 0.0367(4) Uani 1 1 d . . . . .
H31 H 0.3940 0.7102 0.6691 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3984(2) 0.81346(16) 0.62188(7) 0.0392(5) Uani 1 1 d . . . . .
H32 H 0.3340 0.8569 0.6284 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4576(2) 0.83711(17) 0.58809(7) 0.0418(5) Uani 1 1 d . . . . .
H33 H 0.4335 0.8967 0.5720 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5526(2) 0.77267(18) 0.57808(7) 0.0436(5) Uani 1 1 d . . . . .
H34 H 0.5924 0.7889 0.5553 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5887(2) 0.68350(16) 0.60204(7) 0.0364(4) Uani 1 1 d . . . . .
H35 H 0.6518 0.6397 0.5950 0.044 Uiso 1 1 calc R U . . .
C36 C 0.58270(19) 0.57452(17) 0.72008(6) 0.0345(4) Uani 1 1 d . . . . .
C37 C 0.6146(2) 0.67525(18) 0.73576(7) 0.0414(5) Uani 1 1 d . . . . .
H37 H 0.6269 0.7296 0.7175 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6282(2) 0.6951(2) 0.77841(8) 0.0562(7) Uani 1 1 d . . . . .
H38 H 0.6490 0.7625 0.7886 0.067 Uiso 1 1 calc R U . . .
C39 C 0.6110(3) 0.6150(3) 0.80555(9) 0.0671(8) Uani 1 1 d . . . . .
H39 H 0.6199 0.6283 0.8341 0.081 Uiso 1 1 calc R U . . .
C40 C 0.5806(3) 0.5150(3) 0.79067(8) 0.0624(7) Uani 1 1 d . . . . .
H40 H 0.5693 0.4612 0.8093 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5668(2) 0.4938(2) 0.74836(7) 0.0462(5) Uani 1 1 d . . . . .
H41 H 0.5468 0.4258 0.7386 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7818(7) 1.0460(5) 0.50257(18) 0.082(5) Uani 0.6 1 d DG . P A 1
H42 H 0.8085 1.0909 0.5249 0.098 Uiso 0.6 1 calc R U P A 1
C47 C 0.8457(5) 1.0443(5) 0.4683(2) 0.088(2) Uani 0.6 1 d DG . P A 1
H47 H 0.9152 1.0881 0.4677 0.106 Uiso 0.6 1 calc R U P A 1
C46 C 0.8059(6) 0.9771(6) 0.43485(16) 0.075(3) Uani 0.6 1 d DG . P A 1
H46 H 0.8487 0.9760 0.4119 0.090 Uiso 0.6 1 calc R U P A 1
C45 C 0.7022(5) 0.9116(4) 0.43573(12) 0.0597(17) Uani 0.6 1 d DG . P A 1
H45 H 0.6755 0.8666 0.4134 0.072 Uiso 0.6 1 calc R U P A 1
C44 C 0.6382(4) 0.9133(3) 0.47004(14) 0.0609(14) Uani 0.6 1 d DG . P A 1
H44 H 0.5688 0.8694 0.4706 0.073 Uiso 0.6 1 calc R U P A 1
C43 C 0.6781(7) 0.9804(5) 0.50346(14) 0.076(2) Uani 0.6 1 d DG . P A 1
H43 H 0.6353 0.9816 0.5264 0.091 Uiso 0.6 1 calc R U P A 1
C42A C 0.8769(9) 1.0847(7) 0.4822(3) 0.081(3) Uani 0.4 1 d DG . P B 2
H42A H 0.9353 1.1371 0.4916 0.097 Uiso 0.4 1 calc R U P B 2
C47A C 0.8776(9) 1.0387(7) 0.4432(3) 0.086(3) Uani 0.4 1 d DG . P B 2
H47A H 0.9363 1.0604 0.4265 0.104 Uiso 0.4 1 calc R U P B 2
C46A C 0.7903(11) 0.9604(8) 0.4291(2) 0.084(6) Uani 0.4 1 d DG . P B 2
H46A H 0.7908 0.9297 0.4030 0.101 Uiso 0.4 1 calc R U P B 2
C45A C 0.7025(9) 0.9281(6) 0.4540(3) 0.076(3) Uani 0.4 1 d DG . P B 2
H45A H 0.6441 0.8757 0.4446 0.091 Uiso 0.4 1 calc R U P B 2
C44A C 0.7019(10) 0.9741(8) 0.4930(3) 0.086(4) Uani 0.4 1 d DG . P B 2
H44A H 0.6431 0.9525 0.5096 0.103 Uiso 0.4 1 calc R U P B 2
C43A C 0.7891(12) 1.0524(9) 0.5071(2) 0.104(9) Uani 0.4 1 d DG . P B 2
H43A H 0.7887 1.0832 0.5332 0.125 Uiso 0.4 1 calc R U P B 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'
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 S1 74.04(2) . . ?
C1 Cu1 S1 141.19(6) . . ?
C1 Cu1 P1 144.72(6) . . ?
C29 S1 Cu1 90.53(7) . . ?
C29 P1 Cu1 88.87(7) . . ?
C30 P1 Cu1 114.77(7) . . ?
C30 P1 C29 101.38(9) . . ?
C36 P1 Cu1 133.21(7) . . ?
C36 P1 C29 106.59(10) . . ?
C36 P1 C30 105.20(9) . . ?
C1 N1 C2 125.77(16) . . ?
C1 N1 C5 120.36(16) . . ?
C5 N1 C2 113.84(16) . . ?
C1 N2 C4 124.93(17) . . ?
C1 N2 C17 117.64(16) . . ?
C17 N2 C4 117.25(16) . . ?
N1 C1 Cu1 125.02(14) . . ?
N2 C1 Cu1 119.00(14) . . ?
N2 C1 N1 115.97(17) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.32(17) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.23(17) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 109.59(17) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 118.65(18) . . ?
C10 C5 N1 118.37(18) . . ?
C10 C5 C6 122.70(19) . . ?
C5 C6 C11 122.19(19) . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 C11 120.4(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 122.34(19) . . ?
C9 C10 C5 117.2(2) . . ?
C9 C10 C14 120.5(2) . . ?
C6 C11 H11 107.4 . . ?
C12 C11 C6 111.30(19) . . ?
C12 C11 H11 107.4 . . ?
C13 C11 C6 113.5(2) . . ?
C13 C11 H11 107.4 . . ?
C13 C11 C12 109.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.0 . . ?
C10 C14 C15 111.8(2) . . ?
C10 C14 C16 111.4(2) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C16 109.6(2) . . ?
C16 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.94(18) . . ?
C18 C17 C22 122.40(19) . . ?
C22 C17 N2 118.64(18) . . ?
C17 C18 C23 122.20(19) . . ?
C19 C18 C17 117.5(2) . . ?
C19 C18 C23 120.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C26 122.36(19) . . ?
C21 C22 C17 117.5(2) . . ?
C21 C22 C26 120.1(2) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C25 109.68(18) . . ?
C24 C23 C18 113.79(19) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 109.64(19) . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C28 111.8(2) . . ?
C27 C26 C22 111.9(2) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 109.7(2) . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 P1 104.96(11) . . ?
S2 C29 S1 129.58(13) . . ?
S2 C29 P1 125.44(12) . . ?
C31 C30 P1 122.66(16) . . ?
C35 C30 P1 118.19(15) . . ?
C35 C30 C31 119.05(18) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.2(2) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P1 123.02(17) . . ?
C37 C36 C41 118.5(2) . . ?
C41 C36 P1 118.10(17) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C47 C42 H42 120.0 . . ?
C47 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C47 H47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C47A C42A H42A 120.0 . . ?
C47A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C47A H47A 120.0 . . ?
C42A C47A C46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
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 2.3690(6) . ?
Cu1 P1 2.3120(5) . ?
Cu1 C1 1.927(2) . ?
S1 C29 1.704(2) . ?
S2 C29 1.646(2) . ?
P1 C29 1.848(2) . ?
P1 C30 1.8152(19) . ?
P1 C36 1.815(2) . ?
N1 C1 1.349(2) . ?
N1 C2 1.473(2) . ?
N1 C5 1.441(2) . ?
N2 C1 1.347(2) . ?
N2 C4 1.477(2) . ?
N2 C17 1.444(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.400(3) . ?
C5 C10 1.400(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.529(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(3) . ?
C10 C14 1.517(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.525(3) . ?
C11 C13 1.523(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.531(4) . ?
C14 C16 1.532(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.401(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.527(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(3) . ?
C22 C26 1.521(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.522(3) . ?
C23 C25 1.540(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.519(4) . ?
C26 C28 1.529(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.403(3) . ?
C30 C35 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(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 1.395(3) . ?
C36 C41 1.399(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C47 1.3900 . ?
C42 C43 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 H43 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C47A 1.3900 . ?
C42A C43A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
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 C29 S2 -170.58(15) . . . . ?
Cu1 S1 C29 P1 10.83(9) . . . . ?
Cu1 P1 C29 S1 -11.10(9) . . . . ?
Cu1 P1 C29 S2 170.23(13) . . . . ?
Cu1 P1 C30 C31 161.85(15) . . . . ?
Cu1 P1 C30 C35 -14.62(18) . . . . ?
Cu1 P1 C36 C37 116.43(17) . . . . ?
Cu1 P1 C36 C41 -56.5(2) . . . . ?
P1 C30 C31 C32 -177.05(16) . . . . ?
P1 C30 C35 C34 177.81(17) . . . . ?
P1 C36 C37 C38 -173.94(17) . . . . ?
P1 C36 C41 C40 174.32(19) . . . . ?
N1 C2 C3 C4 -49.7(2) . . . . ?
N1 C5 C6 C7 173.28(19) . . . . ?
N1 C5 C6 C11 -8.0(3) . . . . ?
N1 C5 C10 C9 -173.63(18) . . . . ?
N1 C5 C10 C14 5.2(3) . . . . ?
N2 C17 C18 C19 179.29(18) . . . . ?
N2 C17 C18 C23 -5.3(3) . . . . ?
N2 C17 C22 C21 180.00(18) . . . . ?
N2 C17 C22 C26 0.3(3) . . . . ?
C1 N1 C2 C3 21.8(3) . . . . ?
C1 N1 C5 C6 92.3(2) . . . . ?
C1 N1 C5 C10 -93.7(2) . . . . ?
C1 N2 C4 C3 -30.2(3) . . . . ?
C1 N2 C17 C18 -85.1(2) . . . . ?
C1 N2 C17 C22 96.8(2) . . . . ?
C2 N1 C1 Cu1 -174.49(15) . . . . ?
C2 N1 C1 N2 4.2(3) . . . . ?
C2 N1 C5 C6 -85.7(2) . . . . ?
C2 N1 C5 C10 88.4(2) . . . . ?
C2 C3 C4 N2 53.4(2) . . . . ?
C4 N2 C1 Cu1 179.08(15) . . . . ?
C4 N2 C1 N1 0.3(3) . . . . ?
C4 N2 C17 C18 90.3(2) . . . . ?
C4 N2 C17 C22 -87.8(2) . . . . ?
C5 N1 C1 Cu1 7.8(3) . . . . ?
C5 N1 C1 N2 -173.50(17) . . . . ?
C5 N1 C2 C3 -160.40(18) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C11 C12 -100.7(2) . . . . ?
C5 C6 C11 C13 135.4(2) . . . . ?
C5 C10 C14 C15 113.4(3) . . . . ?
C5 C10 C14 C16 -123.6(2) . . . . ?
C6 C5 C10 C9 0.2(3) . . . . ?
C6 C5 C10 C14 179.1(2) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C6 C11 C12 78.0(3) . . . . ?
C7 C6 C11 C13 -45.9(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 C5 0.7(3) . . . . ?
C8 C9 C10 C14 -178.2(2) . . . . ?
C9 C10 C14 C15 -67.7(3) . . . . ?
C9 C10 C14 C16 55.3(3) . . . . ?
C10 C5 C6 C7 -0.5(3) . . . . ?
C10 C5 C6 C11 178.2(2) . . . . ?
C11 C6 C7 C8 -178.8(2) . . . . ?
C17 N2 C1 Cu1 -5.9(2) . . . . ?
C17 N2 C1 N1 175.34(17) . . . . ?
C17 N2 C4 C3 154.78(18) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C17 C18 C23 C24 138.9(2) . . . . ?
C17 C18 C23 C25 -97.9(2) . . . . ?
C17 C22 C26 C27 -123.7(2) . . . . ?
C17 C22 C26 C28 112.8(3) . . . . ?
C18 C17 C22 C21 1.9(3) . . . . ?
C18 C17 C22 C26 -177.80(19) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C18 C23 C24 -45.9(3) . . . . ?
C19 C18 C23 C25 77.3(3) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C20 C21 C22 C26 179.9(2) . . . . ?
C21 C22 C26 C27 56.6(3) . . . . ?
C21 C22 C26 C28 -66.9(3) . . . . ?
C22 C17 C18 C19 -2.6(3) . . . . ?
C22 C17 C18 C23 172.75(19) . . . . ?
C23 C18 C19 C20 -174.2(2) . . . . ?
C29 P1 C30 C31 67.79(18) . . . . ?
C29 P1 C30 C35 -108.67(17) . . . . ?
C29 P1 C36 C37 -139.00(18) . . . . ?
C29 P1 C36 C41 48.05(19) . . . . ?
C30 P1 C29 S1 103.95(11) . . . . ?
C30 P1 C29 S2 -74.71(15) . . . . ?
C30 P1 C36 C37 -31.9(2) . . . . ?
C30 P1 C36 C41 155.17(17) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C30 C35 C34 1.2(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C30 -1.0(3) . . . . ?
C35 C30 C31 C32 -0.6(3) . . . . ?
C36 P1 C29 S1 -146.23(10) . . . . ?
C36 P1 C29 S2 35.11(16) . . . . ?
C36 P1 C30 C31 -43.09(19) . . . . ?
C36 P1 C30 C35 140.44(16) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C36 C41 C40 1.1(3) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C36 -0.5(4) . . . . ?
C41 C36 C37 C38 -1.0(3) . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C42A C47A C46A C45A 0.0 . . . . ?
C47A C42A C43A C44A 0.0 . . . . ?
C47A C46A C45A C44A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C43A C42A C47A C46A 0.0 . . . . ?
