#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:58:43 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127354.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_7127354
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         'C40 H50 Cu N2 P'
_chemical_formula_sum            'C40 H50 Cu N2 P'
_chemical_formula_weight         653.33
_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     iterative
_audit_creation_date             2019-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.810(2)
_cell_angle_beta                 90.293(2)
_cell_angle_gamma                95.555(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8035(3)
_cell_length_b                   16.6298(4)
_cell_length_c                   17.6961(4)
_cell_measurement_reflns_used    12272
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.8440
_cell_volume                     3623.82(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.627
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97837
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         16928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0416
_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)+(0.0353P)²+0.9691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12503
_reflns_number_total             16928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05694d2.cif
_cod_data_source_block           e19mkw10
_cod_depositor_comments
'Adding full bibliography for 7127351--7127357.cif.'
_cod_database_code               7127354
_chemical_oxdiff_usercomment     'Clear blocks'
_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   0.888
_shelx_estimated_absorpt_t_min   0.754
_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.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C51(H51), C54(H54), C63(H63), C66(H66)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C47(H47), C48(H48), C49(H49), C59(H59), C60(H60), C61(H61), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79),
  C80(H80)
2.d 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), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C)
;
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 0.60643(2) 0.28994(2) 0.02957(2) 0.02032(7) Uani 1 1 d . . . . .
P1 P 0.55593(4) 0.26484(3) -0.09466(3) 0.02087(11) Uani 1 1 d . . . . .
N1 N 0.60173(12) 0.35697(10) 0.19579(9) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.74575(12) 0.28826(10) 0.15547(9) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.65604(14) 0.31430(12) 0.13682(10) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.78804(16) 0.30172(14) 0.23574(11) 0.0248(5) Uani 1 1 d . . . . .
H2A H 0.8641 0.3048 0.2355 0.030 Uiso 1 1 calc R . . . .
H2B H 0.7623 0.2552 0.2567 0.030 Uiso 1 1 calc R . . . .
C3 C 0.75429(16) 0.38195(13) 0.28629(11) 0.0262(5) Uani 1 1 d . . . . .
H3A H 0.7887 0.4292 0.2702 0.031 Uiso 1 1 calc R . . . .
H3B H 0.7747 0.3877 0.3404 0.031 Uiso 1 1 calc R . . . .
C4 C 0.63637(16) 0.38139(13) 0.27873(11) 0.0244(5) Uani 1 1 d . . . . .
H4A H 0.6021 0.3424 0.3055 0.029 Uiso 1 1 calc R . . . .
H4B H 0.6163 0.4366 0.3033 0.029 Uiso 1 1 calc R . . . .
C5 C 0.50505(15) 0.38812(12) 0.17874(10) 0.0194(4) Uani 1 1 d . . . . .
C6 C 0.40930(15) 0.34151(13) 0.18409(11) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.31788(16) 0.37620(14) 0.17285(12) 0.0299(5) Uani 1 1 d . . . . .
H7 H 0.2532 0.3469 0.1765 0.036 Uiso 1 1 calc R . . . .
C8 C 0.32083(17) 0.45313(15) 0.15644(13) 0.0330(5) Uani 1 1 d . . . . .
H8 H 0.2585 0.4752 0.1494 0.040 Uiso 1 1 calc R . . . .
C9 C 0.41570(17) 0.49746(14) 0.15045(12) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.4169 0.5487 0.1383 0.035 Uiso 1 1 calc R . . . .
C10 C 0.51007(16) 0.46633(13) 0.16245(11) 0.0238(4) Uani 1 1 d . . . . .
C11 C 0.40354(17) 0.25566(14) 0.20022(13) 0.0297(5) Uani 1 1 d . . . . .
H11 H 0.4754 0.2438 0.2093 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3419(2) 0.25300(18) 0.27347(15) 0.0488(7) Uani 1 1 d . . . . .
H12A H 0.3724 0.2960 0.3171 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.3443 0.1994 0.2841 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.2702 0.2619 0.2651 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.3561(2) 0.18791(16) 0.12937(16) 0.0559(8) Uani 1 1 d . . . . .
H13A H 0.2866 0.1995 0.1179 0.084 Uiso 1 1 calc GR . . . .
H13B H 0.3528 0.1344 0.1409 0.084 Uiso 1 1 calc GR . . . .
H13C H 0.3991 0.1874 0.0850 0.084 Uiso 1 1 calc GR . . . .
C14 C 0.61398(18) 0.51721(14) 0.15686(14) 0.0335(5) Uani 1 1 d . . . . .
H14 H 0.6707 0.4866 0.1692 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6223(2) 0.60281(15) 0.21599(16) 0.0492(7) Uani 1 1 d . . . . .
H15A H 0.5678 0.6342 0.2048 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.6895 0.6324 0.2124 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.6149 0.5955 0.2678 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.6280(2) 0.52571(17) 0.07330(15) 0.0509(7) Uani 1 1 d . . . . .
H16A H 0.6235 0.4711 0.0377 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.6955 0.5550 0.0697 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.5739 0.5564 0.0601 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.80444(15) 0.23778(13) 0.09513(11) 0.0223(4) Uani 1 1 d . . . . .
C18 C 0.88988(16) 0.27738(14) 0.06479(12) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.95036(19) 0.22655(16) 0.01130(14) 0.0422(6) Uani 1 1 d . . . . .
H19 H 1.0076 0.2507 -0.0101 0.051 Uiso 1 1 calc R . . . .
C20 C 0.9269(2) 0.14128(17) -0.01041(15) 0.0487(7) Uani 1 1 d . . . . .
H20 H 0.9689 0.1084 -0.0458 0.058 Uiso 1 1 calc R . . . .
C21 C 0.84180(19) 0.10399(16) 0.01972(14) 0.0422(6) Uani 1 1 d . . . . .
H21 H 0.8262 0.0463 0.0036 0.051 Uiso 1 1 calc R . . . .
C22 C 0.77897(16) 0.15139(14) 0.07377(12) 0.0270(5) Uani 1 1 d . . . . .
C23 C 0.91600(17) 0.37145(14) 0.08779(13) 0.0330(5) Uani 1 1 d . . . . .
H23 H 0.8778 0.3938 0.1352 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8780(3) 0.41000(19) 0.02414(18) 0.0654(9) Uani 1 1 d . . . . .
H24A H 0.9171 0.3918 -0.0222 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.8884 0.4698 0.0421 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.8047 0.3926 0.0126 0.098 Uiso 1 1 calc GR . . . .
C25 C 1.0321(2) 0.39785(18) 0.10669(18) 0.0613(9) Uani 1 1 d . . . . .
H25A H 1.0554 0.3717 0.1453 0.092 Uiso 1 1 calc GR . . . .
H25B H 1.0431 0.4575 0.1266 0.092 Uiso 1 1 calc GR . . . .
H25C H 1.0712 0.3811 0.0601 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.68556(18) 0.10974(14) 0.10696(13) 0.0323(5) Uani 1 1 d . . . . .
H26 H 0.6523 0.1542 0.1432 0.039 Uiso 1 1 calc R . . . .
C27 C 0.7187(2) 0.05140(19) 0.15362(17) 0.0582(8) Uani 1 1 d . . . . .
H27A H 0.7461 0.0043 0.1191 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.6591 0.0324 0.1794 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.7718 0.0805 0.1919 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.6046(2) 0.06636(19) 0.04383(15) 0.0532(7) Uani 1 1 d . . . . .
H28A H 0.5822 0.1061 0.0178 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.5454 0.0428 0.0668 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.6348 0.0227 0.0067 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.41323(15) 0.23771(12) -0.10046(11) 0.0207(4) Uani 1 1 d . . . . .
C30 C 0.35328(17) 0.27350(15) -0.03765(12) 0.0315(5) Uani 1 1 d . . . . .
H30 H 0.3870 0.3051 0.0086 0.038 Uiso 1 1 calc R . . . .
C31 C 0.24470(19) 0.26319(18) -0.04243(14) 0.0464(7) Uani 1 1 d . . . . .
H31 H 0.2067 0.2878 0.0005 0.056 Uiso 1 1 calc R . . . .
C32 C 0.19209(18) 0.21681(17) -0.11024(14) 0.0431(7) Uani 1 1 d . . . . .
H32 H 0.1191 0.2097 -0.1133 0.052 Uiso 1 1 calc R . . . .
C33 C 0.24980(18) 0.18125(16) -0.17330(13) 0.0367(6) Uani 1 1 d . . . . .
H33 H 0.2155 0.1498 -0.2194 0.044 Uiso 1 1 calc R . . . .
C34 C 0.35816(16) 0.19185(14) -0.16860(12) 0.0278(5) Uani 1 1 d . . . . .
H34 H 0.3955 0.1678 -0.2121 0.033 Uiso 1 1 calc R . . . .
C35 C 0.61142(16) 0.16666(13) -0.13982(11) 0.0222(4) Uani 1 1 d . . . . .
C36 C 0.71894(17) 0.17170(15) -0.15362(12) 0.0309(5) Uani 1 1 d . . . . .
H36 H 0.7582 0.2236 -0.1402 0.037 Uiso 1 1 calc R . . . .
C37 C 0.76840(19) 0.10120(16) -0.18683(14) 0.0397(6) Uani 1 1 d . . . . .
H37 H 0.8402 0.1063 -0.1948 0.048 Uiso 1 1 calc R . . . .
C38 C 0.7120(2) 0.02331(16) -0.20823(14) 0.0411(6) Uani 1 1 d . . . . .
H38 H 0.7451 -0.0240 -0.2311 0.049 Uiso 1 1 calc R . . . .
C39 C 0.6065(2) 0.01702(15) -0.19515(13) 0.0377(6) Uani 1 1 d . . . . .
H39 H 0.5677 -0.0351 -0.2094 0.045 Uiso 1 1 calc R . . . .
C40 C 0.55678(18) 0.08728(13) -0.16098(12) 0.0308(5) Uani 1 1 d . . . . .
H40 H 0.4853 0.0812 -0.1520 0.037 Uiso 1 1 calc R . . . .
Cu2 Cu 0.83477(2) 0.24520(2) 0.49673(2) 0.01973(7) Uani 1 1 d . . . . .
P2 P 0.93021(4) 0.27639(3) 0.40251(3) 0.02171(12) Uani 1 1 d . . . . .
N3 N 0.73031(12) 0.29375(10) 0.64063(9) 0.0182(3) Uani 1 1 d . . . . .
N4 N 0.68469(12) 0.15714(10) 0.57476(9) 0.0175(3) Uani 1 1 d . . . . .
C41 C 0.74211(14) 0.22990(12) 0.57871(11) 0.0176(4) Uani 1 1 d . . . . .
C42 C 0.65595(16) 0.29032(13) 0.70343(11) 0.0246(5) Uani 1 1 d . . . . .
H42A H 0.6312 0.3448 0.7239 0.030 Uiso 1 1 calc R . . . .
H42B H 0.6909 0.2752 0.7458 0.030 Uiso 1 1 calc R . . . .
C43 C 0.56403(16) 0.22618(13) 0.67112(12) 0.0264(5) Uani 1 1 d . . . . .
H43A H 0.5190 0.2190 0.7133 0.032 Uiso 1 1 calc R . . . .
H43B H 0.5231 0.2454 0.6341 0.032 Uiso 1 1 calc R . . . .
C44 C 0.60348(16) 0.14371(13) 0.63095(12) 0.0239(5) Uani 1 1 d . . . . .
H44A H 0.6331 0.1194 0.6695 0.029 Uiso 1 1 calc R . . . .
H44B H 0.5456 0.1052 0.6035 0.029 Uiso 1 1 calc R . . . .
C45 C 0.69470(15) 0.08656(12) 0.50801(11) 0.0195(4) Uani 1 1 d . . . . .
C46 C 0.76041(15) 0.02666(13) 0.51595(12) 0.0232(4) Uani 1 1 d . . . . .
C47 C 0.76384(17) -0.04330(13) 0.45255(13) 0.0307(5) Uani 1 1 d . . . . .
H47 H 0.8070 -0.0842 0.4558 0.037 Uiso 1 1 calc R . . . .
C48 C 0.70390(18) -0.05237(14) 0.38520(13) 0.0325(5) Uani 1 1 d . . . . .
H48 H 0.7063 -0.0998 0.3440 0.039 Uiso 1 1 calc R . . . .
C49 C 0.64094(17) 0.00781(14) 0.37851(12) 0.0294(5) Uani 1 1 d . . . . .
H49 H 0.6018 0.0010 0.3325 0.035 Uiso 1 1 calc R . . . .
C50 C 0.63472(15) 0.07922(12) 0.43971(11) 0.0224(4) Uani 1 1 d . . . . .
C51 C 0.82645(17) 0.03635(14) 0.58965(13) 0.0300(5) Uani 1 1 d . . . . .
H51 H 0.7889 0.0685 0.6335 0.036 Uiso 1 1 calc R . . . .
C52 C 0.93228(19) 0.08651(15) 0.58598(16) 0.0434(6) Uani 1 1 d . . . . .
H52A H 0.9720 0.0558 0.5445 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.9705 0.0960 0.6348 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.9207 0.1392 0.5763 0.065 Uiso 1 1 calc GR . . . .
C53 C 0.84242(19) -0.04681(16) 0.60672(15) 0.0411(6) Uani 1 1 d . . . . .
H53A H 0.7757 -0.0790 0.6051 0.062 Uiso 1 1 calc GR . . . .
H53B H 0.8751 -0.0369 0.6577 0.062 Uiso 1 1 calc GR . . . .
H53C H 0.8866 -0.0770 0.5682 0.062 Uiso 1 1 calc GR . . . .
C54 C 0.56485(17) 0.14457(14) 0.43051(12) 0.0280(5) Uani 1 1 d . . . . .
H54 H 0.5746 0.1911 0.4776 0.034 Uiso 1 1 calc R . . . .
C55 C 0.5948(2) 0.17894(16) 0.36044(14) 0.0417(6) Uani 1 1 d . . . . .
H55A H 0.6669 0.2023 0.3666 0.063 Uiso 1 1 calc GR . . . .
H55B H 0.5508 0.2216 0.3574 0.063 Uiso 1 1 calc GR . . . .
H55C H 0.5857 0.1345 0.3133 0.063 Uiso 1 1 calc GR . . . .
C56 C 0.44858(18) 0.10977(16) 0.42394(15) 0.0420(6) Uani 1 1 d . . . . .
H56A H 0.4364 0.0650 0.3773 0.063 Uiso 1 1 calc GR . . . .
H56B H 0.4057 0.1534 0.4216 0.063 Uiso 1 1 calc GR . . . .
H56C H 0.4310 0.0892 0.4688 0.063 Uiso 1 1 calc GR . . . .
C57 C 0.79373(15) 0.37249(12) 0.64858(11) 0.0196(4) Uani 1 1 d . . . . .
C58 C 0.75135(16) 0.43507(12) 0.62205(11) 0.0218(4) Uani 1 1 d . . . . .
C59 C 0.81285(18) 0.51087(13) 0.63073(12) 0.0279(5) Uani 1 1 d . . . . .
H59 H 0.7872 0.5532 0.6126 0.034 Uiso 1 1 calc R . . . .
C60 C 0.91188(18) 0.52373(13) 0.66608(12) 0.0312(5) Uani 1 1 d . . . . .
H60 H 0.9522 0.5746 0.6716 0.037 Uiso 1 1 calc R . . . .
C61 C 0.95107(17) 0.46178(13) 0.69315(12) 0.0290(5) Uani 1 1 d . . . . .
H61 H 1.0174 0.4717 0.7174 0.035 Uiso 1 1 calc R . . . .
C62 C 0.89332(16) 0.38427(13) 0.68491(11) 0.0239(4) Uani 1 1 d . . . . .
C63 C 0.93862(17) 0.31731(14) 0.71595(13) 0.0307(5) Uani 1 1 d . . . . .
H63 H 0.8907 0.2660 0.6990 0.037 Uiso 1 1 calc R . . . .
C64 C 0.9441(2) 0.34168(17) 0.80543(14) 0.0522(7) Uani 1 1 d . . . . .
H64A H 0.9936 0.3901 0.8238 0.078 Uiso 1 1 calc GR . . . .
H64B H 0.9660 0.2962 0.8237 0.078 Uiso 1 1 calc GR . . . .
H64C H 0.8760 0.3540 0.8249 0.078 Uiso 1 1 calc GR . . . .
C65 C 1.04643(19) 0.29779(16) 0.68254(17) 0.0484(7) Uani 1 1 d . . . . .
H65A H 1.0411 0.2829 0.6264 0.073 Uiso 1 1 calc GR . . . .
H65B H 1.0694 0.2521 0.6999 0.073 Uiso 1 1 calc GR . . . .
H65C H 1.0962 0.3462 0.7003 0.073 Uiso 1 1 calc GR . . . .
C66 C 0.64291(16) 0.42118(13) 0.58310(12) 0.0255(5) Uani 1 1 d . . . . .
H66 H 0.6055 0.3725 0.5962 0.031 Uiso 1 1 calc R . . . .
C67 C 0.57822(19) 0.49480(16) 0.61225(14) 0.0431(6) Uani 1 1 d . . . . .
H67A H 0.5751 0.5074 0.6682 0.065 Uiso 1 1 calc GR . . . .
H67B H 0.5084 0.4806 0.5896 0.065 Uiso 1 1 calc GR . . . .
H67C H 0.6104 0.5427 0.5973 0.065 Uiso 1 1 calc GR . . . .
C68 C 0.64901(19) 0.40065(15) 0.49408(13) 0.0374(6) Uani 1 1 d . . . . .
H68A H 0.6839 0.4477 0.4791 0.056 Uiso 1 1 calc GR . . . .
H68B H 0.5794 0.3883 0.4711 0.056 Uiso 1 1 calc GR . . . .
H68C H 0.6876 0.3530 0.4761 0.056 Uiso 1 1 calc GR . . . .
C69 C 1.05692(16) 0.31545(13) 0.45342(11) 0.0241(5) Uani 1 1 d . . . . .
C70 C 1.06079(19) 0.39232(14) 0.50941(13) 0.0368(6) Uani 1 1 d . . . . .
H70 H 1.0013 0.4210 0.5172 0.044 Uiso 1 1 calc R . . . .
C71 C 1.1510(2) 0.42611(18) 0.55304(15) 0.0537(8) Uani 1 1 d . . . . .
H71 H 1.1512 0.4768 0.5906 0.064 Uiso 1 1 calc R . . . .
C72 C 1.2407(2) 0.3862(2) 0.54200(15) 0.0564(8) Uani 1 1 d . . . . .
H72 H 1.3014 0.4091 0.5720 0.068 Uiso 1 1 calc R . . . .
C73 C 1.23948(19) 0.31157(18) 0.48564(16) 0.0476(7) Uani 1 1 d . . . . .
H73 H 1.3002 0.2845 0.4769 0.057 Uiso 1 1 calc R . . . .
C74 C 1.14864(17) 0.27644(15) 0.44188(13) 0.0332(5) Uani 1 1 d . . . . .
H74 H 1.1492 0.2259 0.4042 0.040 Uiso 1 1 calc R . . . .
C75 C 0.95727(16) 0.18055(14) 0.33062(11) 0.0248(5) Uani 1 1 d . . . . .
C76 C 0.91113(17) 0.10196(14) 0.33318(13) 0.0329(5) Uani 1 1 d . . . . .
H76 H 0.8693 0.0971 0.3749 0.039 Uiso 1 1 calc R . . . .
C77 C 0.9261(2) 0.03107(17) 0.27517(16) 0.0499(7) Uani 1 1 d . . . . .
H77 H 0.8944 -0.0207 0.2783 0.060 Uiso 1 1 calc R . . . .
C78 C 0.9870(2) 0.0365(2) 0.21326(17) 0.0607(9) Uani 1 1 d . . . . .
H78 H 0.9967 -0.0114 0.1743 0.073 Uiso 1 1 calc R . . . .
C79 C 1.0342(2) 0.1133(2) 0.20876(15) 0.0578(9) Uani 1 1 d . . . . .
H79 H 1.0760 0.1171 0.1667 0.069 Uiso 1 1 calc R . . . .
C80 C 1.01942(19) 0.18497(17) 0.26667(13) 0.0407(6) Uani 1 1 d . . . . .
H80 H 1.0512 0.2365 0.2629 0.049 Uiso 1 1 calc R . . . .
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'
N N 0.0061 0.0033 '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'
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
C1 Cu1 P1 177.51(6) . . ?
C29 P1 Cu1 107.31(6) . . ?
C29 P1 C35 105.12(9) . . ?
C35 P1 Cu1 102.92(6) . . ?
C1 N1 C4 125.11(16) . . ?
C1 N1 C5 119.49(15) . . ?
C5 N1 C4 115.23(14) . . ?
C1 N2 C2 124.78(15) . . ?
C1 N2 C17 119.78(16) . . ?
C17 N2 C2 115.27(15) . . ?
N1 C1 Cu1 121.76(14) . . ?
N2 C1 Cu1 121.03(13) . . ?
N2 C1 N1 117.21(17) . . ?
N2 C2 C3 109.47(17) . . ?
C2 C3 C4 109.70(17) . . ?
N1 C4 C3 110.50(15) . . ?
C6 C5 N1 118.97(18) . . ?
C10 C5 N1 118.68(17) . . ?
C10 C5 C6 122.22(19) . . ?
C5 C6 C11 122.36(19) . . ?
C7 C6 C5 117.36(19) . . ?
C7 C6 C11 120.27(19) . . ?
C8 C7 C6 121.5(2) . . ?
C9 C8 C7 120.3(2) . . ?
C8 C9 C10 120.8(2) . . ?
C5 C10 C14 122.32(19) . . ?
C9 C10 C5 117.89(19) . . ?
C9 C10 C14 119.79(19) . . ?
C6 C11 C12 111.69(19) . . ?
C6 C11 C13 110.82(19) . . ?
C12 C11 C13 110.6(2) . . ?
C10 C14 C15 111.48(19) . . ?
C10 C14 C16 110.2(2) . . ?
C15 C14 C16 111.4(2) . . ?
C18 C17 N2 118.20(18) . . ?
C22 C17 N2 118.80(17) . . ?
C22 C17 C18 122.81(18) . . ?
C17 C18 C23 122.29(18) . . ?
C19 C18 C17 117.1(2) . . ?
C19 C18 C23 120.6(2) . . ?
C20 C19 C18 121.0(2) . . ?
C19 C20 C21 120.6(2) . . ?
C20 C21 C22 120.9(2) . . ?
C17 C22 C26 121.99(18) . . ?
C21 C22 C17 117.4(2) . . ?
C21 C22 C26 120.6(2) . . ?
C18 C23 C24 110.8(2) . . ?
C18 C23 C25 112.9(2) . . ?
C25 C23 C24 110.4(2) . . ?
C27 C26 C22 112.0(2) . . ?
C28 C26 C22 111.40(19) . . ?
C28 C26 C27 111.8(2) . . ?
C30 C29 P1 119.18(16) . . ?
C30 C29 C34 116.57(19) . . ?
C34 C29 P1 123.65(14) . . ?
C31 C30 C29 121.5(2) . . ?
C32 C31 C30 120.8(2) . . ?
C33 C32 C31 118.7(2) . . ?
C32 C33 C34 120.5(2) . . ?
C33 C34 C29 121.91(19) . . ?
C36 C35 P1 117.12(16) . . ?
C40 C35 P1 126.21(16) . . ?
C40 C35 C36 116.66(19) . . ?
C37 C36 C35 121.6(2) . . ?
C38 C37 C36 120.6(2) . . ?
C39 C38 C37 118.8(2) . . ?
C38 C39 C40 120.9(2) . . ?
C39 C40 C35 121.5(2) . . ?
C41 Cu2 P2 172.80(6) . . ?
C69 P2 Cu2 101.77(6) . . ?
C69 P2 C75 103.88(9) . . ?
C75 P2 Cu2 110.08(7) . . ?
C41 N3 C42 124.52(16) . . ?
C41 N3 C57 119.34(14) . . ?
C57 N3 C42 116.13(15) . . ?
C41 N4 C44 124.83(15) . . ?
C41 N4 C45 119.20(14) . . ?
C45 N4 C44 115.78(14) . . ?
N3 C41 Cu2 120.30(13) . . ?
N3 C41 N4 117.63(16) . . ?
N4 C41 Cu2 122.03(13) . . ?
N3 C42 C43 109.35(15) . . ?
C44 C43 C42 109.80(17) . . ?
N4 C44 C43 109.60(16) . . ?
C46 C45 N4 118.39(17) . . ?
C46 C45 C50 122.65(18) . . ?
C50 C45 N4 118.89(18) . . ?
C45 C46 C47 117.35(19) . . ?
C45 C46 C51 122.01(18) . . ?
C47 C46 C51 120.6(2) . . ?
C48 C47 C46 120.9(2) . . ?
C49 C48 C47 120.7(2) . . ?
C48 C49 C50 121.1(2) . . ?
C45 C50 C54 122.76(18) . . ?
C49 C50 C45 117.4(2) . . ?
C49 C50 C54 119.83(19) . . ?
C46 C51 C52 110.73(19) . . ?
C46 C51 C53 112.98(19) . . ?
C53 C51 C52 110.63(19) . . ?
C50 C54 C55 111.62(18) . . ?
C50 C54 C56 111.05(18) . . ?
C55 C54 C56 110.70(19) . . ?
C58 C57 N3 118.50(18) . . ?
C58 C57 C62 122.50(18) . . ?
C62 C57 N3 118.95(18) . . ?
C57 C58 C66 121.70(18) . . ?
C59 C58 C57 117.93(19) . . ?
C59 C58 C66 120.35(19) . . ?
C60 C59 C58 120.5(2) . . ?
C61 C60 C59 120.5(2) . . ?
C60 C61 C62 121.3(2) . . ?
C57 C62 C63 122.76(18) . . ?
C61 C62 C57 117.24(19) . . ?
C61 C62 C63 120.00(19) . . ?
C62 C63 C64 110.96(19) . . ?
C62 C63 C65 112.13(19) . . ?
C64 C63 C65 111.0(2) . . ?
C58 C66 C67 112.99(18) . . ?
C58 C66 C68 111.44(17) . . ?
C67 C66 C68 110.08(19) . . ?
C70 C69 P2 116.25(17) . . ?
C74 C69 P2 126.44(16) . . ?
C74 C69 C70 117.3(2) . . ?
C71 C70 C69 121.1(2) . . ?
C72 C71 C70 121.0(2) . . ?
C71 C72 C73 118.8(2) . . ?
C72 C73 C74 120.7(3) . . ?
C73 C74 C69 121.0(2) . . ?
C76 C75 P2 122.30(15) . . ?
C76 C75 C80 117.3(2) . . ?
C80 C75 P2 120.18(18) . . ?
C77 C76 C75 121.5(2) . . ?
C78 C77 C76 120.4(3) . . ?
C77 C78 C79 119.7(3) . . ?
C78 C79 C80 120.3(2) . . ?
C79 C80 C75 120.7(3) . . ?
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 P1 2.2113(5) . ?
Cu1 C1 1.9272(18) . ?
P1 C29 1.835(2) . ?
P1 C35 1.836(2) . ?
N1 C1 1.342(2) . ?
N1 C4 1.473(2) . ?
N1 C5 1.446(2) . ?
N2 C1 1.335(2) . ?
N2 C2 1.472(2) . ?
N2 C17 1.443(2) . ?
C2 C3 1.507(3) . ?
C3 C4 1.514(3) . ?
C5 C6 1.403(3) . ?
C5 C10 1.398(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.521(3) . ?
C7 C8 1.380(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.396(3) . ?
C10 C14 1.524(3) . ?
C11 C12 1.529(3) . ?
C11 C13 1.532(3) . ?
C14 C15 1.530(3) . ?
C14 C16 1.531(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.515(3) . ?
C19 C20 1.374(4) . ?
C20 C21 1.379(3) . ?
C21 C22 1.389(3) . ?
C22 C26 1.520(3) . ?
C23 C24 1.530(4) . ?
C23 C25 1.519(3) . ?
C26 C27 1.513(3) . ?
C26 C28 1.508(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.396(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.381(3) . ?
C32 C33 1.377(3) . ?
C33 C34 1.381(3) . ?
C35 C36 1.398(3) . ?
C35 C40 1.392(3) . ?
C36 C37 1.384(3) . ?
C37 C38 1.381(3) . ?
C38 C39 1.371(3) . ?
C39 C40 1.387(3) . ?
Cu2 P2 2.2097(5) . ?
Cu2 C41 1.9300(18) . ?
P2 C69 1.830(2) . ?
P2 C75 1.831(2) . ?
N3 C41 1.337(2) . ?
N3 C42 1.476(2) . ?
N3 C57 1.447(2) . ?
N4 C41 1.339(2) . ?
N4 C44 1.483(2) . ?
N4 C45 1.453(2) . ?
C42 C43 1.513(3) . ?
C43 C44 1.510(3) . ?
C45 C46 1.397(3) . ?
C45 C50 1.401(3) . ?
C46 C47 1.399(3) . ?
C46 C51 1.516(3) . ?
C47 C48 1.381(3) . ?
C48 C49 1.372(3) . ?
C49 C50 1.397(3) . ?
C50 C54 1.512(3) . ?
C51 C52 1.532(3) . ?
C51 C53 1.521(3) . ?
C54 C55 1.529(3) . ?
C54 C56 1.537(3) . ?
C57 C58 1.398(3) . ?
C57 C62 1.399(3) . ?
C58 C59 1.393(3) . ?
C58 C66 1.518(3) . ?
C59 C60 1.384(3) . ?
C60 C61 1.376(3) . ?
C61 C62 1.395(3) . ?
C62 C63 1.521(3) . ?
C63 C64 1.530(3) . ?
C63 C65 1.535(3) . ?
C66 C67 1.526(3) . ?
C66 C68 1.528(3) . ?
C69 C70 1.399(3) . ?
C69 C74 1.387(3) . ?
C70 C71 1.374(4) . ?
C71 C72 1.372(4) . ?
C72 C73 1.378(4) . ?
C73 C74 1.386(3) . ?
C75 C76 1.393(3) . ?
C75 C80 1.400(3) . ?
C76 C77 1.381(3) . ?
C77 C78 1.365(4) . ?
C78 C79 1.381(4) . ?
C79 C80 1.388(4) . ?
