#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:58:43 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127357.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_7127357
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         'C44 H57 Cu N3 O P'
_chemical_formula_sum            'C44 H57 Cu N3 O P'
_chemical_formula_weight         738.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-13
_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                90
_cell_angle_beta                 106.2330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.54860(10)
_cell_length_b                   18.95330(10)
_cell_length_c                   17.66000(10)
_cell_measurement_reflns_used    21114
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2360
_cell_measurement_theta_min      3.6440
_cell_volume                     4032.76(5)
_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    'ShelXT (Sheldrick, 2015)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.380
_diffrn_reflns_theta_min         3.497
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77136
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0325
_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)+(0.0432P)²+1.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7547
_reflns_number_total             8055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05694d2.cif
_cod_data_source_block           s20djl02
_cod_depositor_comments
'Adding full bibliography for 7127351--7127357.cif.'
_cod_database_code               7127357
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
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), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27872(2) 0.72582(2) 0.60899(2) 0.01821(7) Uani 1 1 d . . . . .
P1 P 0.44110(3) 0.84177(2) 0.62001(2) 0.02116(8) Uani 1 1 d . . . . .
O1 O 0.45978(10) 0.85470(7) 0.77798(6) 0.0337(3) Uani 1 1 d . . . . .
N1 N 0.14053(9) 0.62041(6) 0.51671(6) 0.0193(2) Uani 1 1 d . . . . .
N2 N 0.25080(9) 0.67273(6) 0.45019(6) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.33053(10) 0.77528(6) 0.70630(7) 0.0217(2) Uani 1 1 d . . . . .
C1 C 0.21873(10) 0.66890(7) 0.51635(7) 0.0170(2) Uani 1 1 d . . . . .
C2 C 0.09237(12) 0.57048(8) 0.45219(8) 0.0260(3) Uani 1 1 d . . . . .
H2A H 0.0251 0.5903 0.4174 0.031 Uiso 1 1 calc R . . . .
H2B H 0.0733 0.5268 0.4738 0.031 Uiso 1 1 calc R . . . .
C3 C 0.17486(13) 0.55587(8) 0.40616(8) 0.0251(3) Uani 1 1 d . . . . .
H3A H 0.1408 0.5272 0.3602 0.030 Uiso 1 1 calc R . . . .
H3B H 0.2384 0.5305 0.4388 0.030 Uiso 1 1 calc R . . . .
C4 C 0.21128(12) 0.62592(8) 0.38095(8) 0.0237(3) Uani 1 1 d . . . . .
H4A H 0.2704 0.6185 0.3563 0.028 Uiso 1 1 calc R . . . .
H4B H 0.1495 0.6480 0.3426 0.028 Uiso 1 1 calc R . . . .
C5 C 0.09934(11) 0.61395(7) 0.58497(8) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.00637(12) 0.65381(8) 0.58769(9) 0.0249(3) Uani 1 1 d . . . . .
C7 C -0.03411(13) 0.64429(8) 0.65320(9) 0.0293(3) Uani 1 1 d . . . . .
H7 H -0.0952 0.6703 0.6572 0.035 Uiso 1 1 calc R . . . .
C8 C 0.01506(14) 0.59704(8) 0.71193(9) 0.0312(3) Uani 1 1 d . . . . .
H8 H -0.0124 0.5921 0.7554 0.037 Uiso 1 1 calc R . . . .
C9 C 0.10479(14) 0.55693(8) 0.70691(9) 0.0300(3) Uani 1 1 d . . . . .
H9 H 0.1362 0.5247 0.7466 0.036 Uiso 1 1 calc R . . . .
C10 C 0.14882(12) 0.56431(8) 0.64276(8) 0.0245(3) Uani 1 1 d . . . . .
C11 C -0.04779(13) 0.70620(9) 0.52296(9) 0.0314(3) Uani 1 1 d . . . . .
H11 H -0.0291 0.6918 0.4749 0.038 Uiso 1 1 calc R . . . .
C12 C -0.00376(16) 0.78112(10) 0.54321(12) 0.0436(4) Uani 1 1 d . . . . .
H12A H -0.0231 0.7973 0.5892 0.065 Uiso 1 1 calc GR . . . .
H12B H -0.0360 0.8119 0.4997 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.0755 0.7812 0.5535 0.065 Uiso 1 1 calc GR . . . .
C13 C -0.17392(15) 0.70614(13) 0.50475(11) 0.0485(5) Uani 1 1 d . . . . .
H13A H -0.2010 0.6586 0.4953 0.073 Uiso 1 1 calc GR . . . .
H13B H -0.2052 0.7343 0.4587 0.073 Uiso 1 1 calc GR . . . .
H13C H -0.1950 0.7254 0.5487 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.24694(13) 0.51932(8) 0.63656(9) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.2543 0.5250 0.5831 0.035 Uiso 1 1 calc R . . . .
C15 C 0.35614(17) 0.54177(14) 0.69414(15) 0.0631(7) Uani 1 1 d . . . . .
H15A H 0.3711 0.5901 0.6845 0.095 Uiso 1 1 calc GR . . . .
H15B H 0.4150 0.5124 0.6871 0.095 Uiso 1 1 calc GR . . . .
H15C H 0.3512 0.5369 0.7472 0.095 Uiso 1 1 calc GR . . . .
C16 C 0.2277(2) 0.44211(11) 0.6485(2) 0.0706(8) Uani 1 1 d . . . . .
H16A H 0.2084 0.4359 0.6970 0.106 Uiso 1 1 calc GR . . . .
H16B H 0.2942 0.4161 0.6508 0.106 Uiso 1 1 calc GR . . . .
H16C H 0.1683 0.4251 0.6054 0.106 Uiso 1 1 calc GR . . . .
C17 C 0.33207(12) 0.72370(7) 0.44253(7) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.29593(12) 0.78883(8) 0.40734(8) 0.0233(3) Uani 1 1 d . . . . .
C19 C 0.37702(14) 0.83572(8) 0.39767(9) 0.0302(3) Uani 1 1 d . . . . .
H19 H 0.3559 0.8799 0.3756 0.036 Uiso 1 1 calc R . . . .
C20 C 0.48857(14) 0.81751(9) 0.42048(9) 0.0331(4) Uani 1 1 d . . . . .
H20 H 0.5415 0.8495 0.4139 0.040 Uiso 1 1 calc R . . . .
C21 C 0.52116(13) 0.75197(9) 0.45299(9) 0.0293(3) Uani 1 1 d . . . . .
H21 H 0.5960 0.7400 0.4672 0.035 Uiso 1 1 calc R . . . .
C22 C 0.44401(12) 0.70350(8) 0.46484(8) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.17360(13) 0.80751(8) 0.37593(8) 0.0259(3) Uani 1 1 d . . . . .
H23 H 0.1304 0.7707 0.3929 0.031 Uiso 1 1 calc R . . . .
C24 C 0.14523(15) 0.87824(9) 0.40688(11) 0.0396(4) Uani 1 1 d . . . . .
H24A H 0.1645 0.8769 0.4634 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.0672 0.8871 0.3862 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.1862 0.9152 0.3904 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.13980(16) 0.80844(10) 0.28551(9) 0.0386(4) Uani 1 1 d . . . . .
H25A H 0.1783 0.8458 0.2676 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.0612 0.8159 0.2660 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.1587 0.7641 0.2663 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.48110(12) 0.63122(8) 0.49929(9) 0.0267(3) Uani 1 1 d . . . . .
H26 H 0.4149 0.6056 0.5031 0.032 Uiso 1 1 calc R . . . .
C27 C 0.56010(15) 0.63648(10) 0.58217(10) 0.0398(4) Uani 1 1 d . . . . .
H27A H 0.6263 0.6609 0.5802 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.5790 0.5899 0.6031 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.5247 0.6619 0.6155 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.53329(17) 0.58891(11) 0.44514(12) 0.0453(4) Uani 1 1 d . . . . .
H28A H 0.4800 0.5829 0.3947 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.5558 0.5435 0.4681 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.5968 0.6137 0.4386 0.068 Uiso 1 1 calc GR . . . .
C29 C 0.28806(13) 0.76361(8) 0.77593(8) 0.0269(3) Uani 1 1 d . . . . .
H29 H 0.3237 0.7978 0.8168 0.032 Uiso 1 1 calc R . . . .
C30 C 0.16375(16) 0.77587(11) 0.75354(11) 0.0447(4) Uani 1 1 d . . . . .
H30A H 0.1477 0.8231 0.7340 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.1373 0.7695 0.7991 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.1275 0.7428 0.7134 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.31662(19) 0.69029(10) 0.80887(11) 0.0453(4) Uani 1 1 d . . . . .
H31A H 0.2837 0.6561 0.7692 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.2886 0.6838 0.8537 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.3958 0.6844 0.8247 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.41112(12) 0.82305(7) 0.71673(8) 0.0216(3) Uani 1 1 d . . . . .
C33 C 0.35534(12) 0.92148(8) 0.59224(8) 0.0248(3) Uani 1 1 d . . . . .
C34 C 0.25943(14) 0.93329(9) 0.61508(9) 0.0327(3) Uani 1 1 d . . . . .
H34 H 0.2402 0.9023 0.6499 0.039 Uiso 1 1 calc R . . . .
C35 C 0.19200(17) 0.99107(11) 0.58626(10) 0.0442(4) Uani 1 1 d . . . . .
H35 H 0.1278 0.9984 0.6017 0.053 Uiso 1 1 calc R . . . .
C36 C 0.22020(18) 1.03783(10) 0.53460(11) 0.0460(5) Uani 1 1 d . . . . .
H36 H 0.1754 1.0767 0.5158 0.055 Uiso 1 1 calc R . . . .
C37 C 0.31474(16) 1.02652(9) 0.51117(10) 0.0405(4) Uani 1 1 d . . . . .
H37 H 0.3337 1.0578 0.4764 0.049 Uiso 1 1 calc R . . . .
C38 C 0.38159(14) 0.96873(9) 0.53924(9) 0.0322(3) Uani 1 1 d . . . . .
H38 H 0.4448 0.9612 0.5227 0.039 Uiso 1 1 calc R . . . .
C39 C 0.58074(12) 0.88012(8) 0.65431(8) 0.0227(3) Uani 1 1 d . . . . .
C40 C 0.60343(13) 0.94687(8) 0.68859(8) 0.0268(3) Uani 1 1 d . . . . .
H40 H 0.5455 0.9747 0.6950 0.032 Uiso 1 1 calc R . . . .
C41 C 0.71134(14) 0.97221(9) 0.71325(9) 0.0328(3) Uani 1 1 d . . . . .
H41 H 0.7251 1.0171 0.7351 0.039 Uiso 1 1 calc R . . . .
C42 C 0.79878(14) 0.93087(11) 0.70551(10) 0.0389(4) Uani 1 1 d . . . . .
H42 H 0.8711 0.9480 0.7219 0.047 Uiso 1 1 calc R . . . .
C43 C 0.77809(14) 0.86417(11) 0.67331(10) 0.0392(4) Uani 1 1 d . . . . .
H43 H 0.8368 0.8359 0.6692 0.047 Uiso 1 1 calc R . . . .
C44 C 0.66982(13) 0.83921(9) 0.64695(9) 0.0302(3) Uani 1 1 d . . . . .
H44 H 0.6566 0.7947 0.6241 0.036 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 0.0181 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'
O O 0.0492 0.0322 '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'
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
N3 Cu1 C1 173.90(5) . . ?
C33 P1 C32 98.41(6) . . ?
C39 P1 C32 100.93(6) . . ?
C39 P1 C33 101.30(7) . . ?
C1 N1 C2 125.20(11) . . ?
C1 N1 C5 119.59(11) . . ?
C5 N1 C2 115.20(11) . . ?
C1 N2 C4 125.12(11) . . ?
C1 N2 C17 120.81(11) . . ?
C17 N2 C4 114.05(10) . . ?
C29 N3 Cu1 124.19(9) . . ?
C32 N3 Cu1 120.92(9) . . ?
C32 N3 C29 114.87(11) . . ?
N1 C1 Cu1 119.36(9) . . ?
N2 C1 Cu1 124.64(10) . . ?
N2 C1 N1 116.00(11) . . ?
N1 C2 C3 109.83(11) . . ?
C2 C3 C4 107.86(12) . . ?
N2 C4 C3 110.02(11) . . ?
C6 C5 N1 118.59(12) . . ?
C10 C5 N1 118.46(12) . . ?
C10 C5 C6 122.77(13) . . ?
C5 C6 C11 121.77(13) . . ?
C7 C6 C5 117.18(14) . . ?
C7 C6 C11 121.04(14) . . ?
C8 C7 C6 121.08(15) . . ?
C7 C8 C9 120.70(14) . . ?
C8 C9 C10 120.67(14) . . ?
C5 C10 C9 117.55(14) . . ?
C5 C10 C14 121.71(12) . . ?
C9 C10 C14 120.74(13) . . ?
C6 C11 C12 111.93(14) . . ?
C6 C11 C13 112.15(14) . . ?
C13 C11 C12 109.63(16) . . ?
C15 C14 C10 112.93(14) . . ?
C16 C14 C10 111.62(14) . . ?
C16 C14 C15 109.11(19) . . ?
C18 C17 N2 118.95(12) . . ?
C18 C17 C22 122.71(13) . . ?
C22 C17 N2 118.12(12) . . ?
C17 C18 C23 122.41(13) . . ?
C19 C18 C17 117.31(14) . . ?
C19 C18 C23 120.18(14) . . ?
C20 C19 C18 121.09(15) . . ?
C21 C20 C19 120.11(14) . . ?
C20 C21 C22 121.21(15) . . ?
C17 C22 C26 121.98(13) . . ?
C21 C22 C17 117.51(14) . . ?
C21 C22 C26 120.50(13) . . ?
C18 C23 C24 112.72(13) . . ?
C18 C23 C25 109.85(13) . . ?
C24 C23 C25 109.78(14) . . ?
C22 C26 C27 111.71(13) . . ?
C22 C26 C28 111.07(13) . . ?
C27 C26 C28 110.96(14) . . ?
N3 C29 C30 109.99(13) . . ?
N3 C29 C31 110.73(13) . . ?
C31 C29 C30 110.95(15) . . ?
O1 C32 P1 121.76(11) . . ?
O1 C32 N3 128.34(13) . . ?
N3 C32 P1 109.84(9) . . ?
C34 C33 P1 122.96(12) . . ?
C34 C33 C38 118.40(15) . . ?
C38 C33 P1 118.30(12) . . ?
C33 C34 C35 120.55(17) . . ?
C36 C35 C34 120.20(18) . . ?
C37 C36 C35 119.83(17) . . ?
C36 C37 C38 120.13(17) . . ?
C37 C38 C33 120.88(17) . . ?
C40 C39 P1 124.16(12) . . ?
C44 C39 P1 117.68(11) . . ?
C44 C39 C40 118.15(14) . . ?
C41 C40 C39 120.82(15) . . ?
C42 C41 C40 120.24(16) . . ?
C43 C42 C41 119.69(15) . . ?
C42 C43 C44 120.21(17) . . ?
C43 C44 C39 120.85(16) . . ?
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 N3 1.9053(11) . ?
Cu1 C1 1.9283(13) . ?
P1 C32 1.8826(14) . ?
P1 C33 1.8400(15) . ?
P1 C39 1.8364(15) . ?
O1 C32 1.2383(17) . ?
N1 C1 1.3458(17) . ?
N1 C2 1.4746(17) . ?
N1 C5 1.4435(16) . ?
N2 C1 1.3398(17) . ?
N2 C4 1.4796(16) . ?
N2 C17 1.4383(17) . ?
N3 C29 1.4871(18) . ?
N3 C32 1.3314(19) . ?
C2 C3 1.510(2) . ?
C3 C4 1.511(2) . ?
C5 C6 1.402(2) . ?
C5 C10 1.399(2) . ?
C6 C7 1.399(2) . ?
C6 C11 1.523(2) . ?
C7 C8 1.379(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.399(2) . ?
C10 C14 1.527(2) . ?
C11 C12 1.529(3) . ?
C11 C13 1.524(2) . ?
C14 C15 1.521(3) . ?
C14 C16 1.508(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.402(2) . ?
C18 C19 1.397(2) . ?
C18 C23 1.521(2) . ?
C19 C20 1.388(2) . ?
C20 C21 1.382(2) . ?
C21 C22 1.392(2) . ?
C22 C26 1.518(2) . ?
C23 C24 1.527(2) . ?
C23 C25 1.533(2) . ?
C26 C27 1.524(2) . ?
C26 C28 1.529(2) . ?
C29 C30 1.516(2) . ?
C29 C31 1.510(2) . ?
C33 C34 1.390(2) . ?
C33 C38 1.400(2) . ?
C34 C35 1.390(2) . ?
C35 C36 1.387(3) . ?
C36 C37 1.378(3) . ?
C37 C38 1.385(2) . ?
C39 C40 1.397(2) . ?
C39 C44 1.396(2) . ?
C40 C41 1.387(2) . ?
C41 C42 1.386(3) . ?
C42 C43 1.381(3) . ?
C43 C44 1.390(2) . ?
