#------------------------------------------------------------------------------
#$Date: 2024-10-06 06:16:09 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295086 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/22/1572249.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_1572249
loop_
_publ_author_name
'Arévalo, Alma'
'Juárez-Francisco, Enrique'
'Roa, Diego A.'
'Flores-Alamo, Marcos'
'García, Juventino J.'
_publ_section_title
;
 New mononuclear Cu(i) compounds: synthesis, characterization, and
 application to the electroreduction of CO2
;
_journal_issue                   18
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5394
_journal_page_last               5404
_journal_paper_doi               10.1039/D4CY00759J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C32 H47 Cu N O3 P3'
_chemical_formula_sum            'C32 H47 Cu N O3 P3'
_chemical_formula_weight         650.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-12-12T10:48:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-12-13 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.218(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7674(5)
_cell_length_b                   17.7058(7)
_cell_length_c                   15.0682(6)
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.5956
_cell_measurement_theta_min      3.4341
_cell_volume                     3286.8(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;	
        L. J. Farrugia, WinGX and ORTEP for Windows: an update, 
	J. Appl. Cryst. 45 (2012)  849-854.   
;
_computing_structure_refinement
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0440428
_diffrn_orient_matrix_UB_12      -0.0253639
_diffrn_orient_matrix_UB_13      -0.0155729
_diffrn_orient_matrix_UB_21      -0.0227796
_diffrn_orient_matrix_UB_22      0.012288
_diffrn_orient_matrix_UB_23      0.0357185
_diffrn_orient_matrix_UB_31      -0.029344
_diffrn_orient_matrix_UB_32      0.0283972
_diffrn_orient_matrix_UB_33      -0.0293614
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16174
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         3.434
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+9.0961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0
_reflns_number_gt                6144
_reflns_number_total             7717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00759j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1572249--1572251.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572249
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.804
loop_
_symmetry_equiv_pos_as_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
C1 C 0.3796(3) 0.8684(2) 0.4703(2) 0.0296(8) Uani 1 1 d . . . . .
H1A H 0.330276 0.909563 0.440672 0.036 Uiso 1 1 calc R U . . .
H1B H 0.45491 0.884592 0.474175 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3544(3) 0.7984(2) 0.4112(2) 0.0318(8) Uani 1 1 d . . . . .
H2A H 0.375897 0.806908 0.353509 0.038 Uiso 1 1 calc R U . . .
H2B H 0.275062 0.78935 0.394734 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2157(3) 0.8441(3) 0.5733(3) 0.0484(12) Uani 1 1 d . . . . .
H3 H 0.197059 0.791728 0.549377 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1915(4) 0.8452(3) 0.6666(3) 0.0540(13) Uani 1 1 d . . . . .
H4A H 0.223172 0.890633 0.700229 0.081 Uiso 1 1 calc R U . . .
H4B H 0.222922 0.800256 0.701545 0.081 Uiso 1 1 calc R U . . .
H4C H 0.112745 0.845394 0.658277 0.081 Uiso 1 1 calc R U . . .
C5 C 0.1415(4) 0.8947(3) 0.5048(3) 0.0534(13) Uani 1 1 d . . . . .
H5A H 0.066286 0.878065 0.495921 0.08 Uiso 1 1 calc R U . . .
H5B H 0.160771 0.892302 0.445998 0.08 Uiso 1 1 calc R U . . .
H5C H 0.149153 0.946742 0.527661 0.08 Uiso 1 1 calc R U . . .
C6 C 0.4050(4) 0.9438(3) 0.6471(3) 0.0499(12) Uani 1 1 d . . . . .
H6 H 0.362954 0.946682 0.694348 0.06 Uiso 1 1 calc R U . . .
C7 C 0.5221(3) 0.9434(2) 0.7009(3) 0.0442(11) Uani 1 1 d . . . . .
H7A H 0.568425 0.940466 0.658399 0.066 Uiso 1 1 calc R U . . .
H7B H 0.535915 0.899698 0.742153 0.066 Uiso 1 1 calc R U . . .
H7C H 0.538405 0.989942 0.737147 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3755(4) 1.0146(2) 0.5903(3) 0.0447(10) Uani 1 1 d . . . . .
H8A H 0.395544 1.058964 0.630028 0.067 Uiso 1 1 calc R U . . .
H8B H 0.297213 1.015213 0.561537 0.067 Uiso 1 1 calc R U . . .
H8C H 0.414721 1.015652 0.542404 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5493(3) 0.7102(2) 0.4284(2) 0.0291(8) Uani 1 1 d . . . . .
H9 H 0.582357 0.761655 0.439637 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6337(3) 0.6557(2) 0.4853(3) 0.0363(9) Uani 1 1 d . . . . .
H10A H 0.607422 0.603707 0.473433 0.055 Uiso 1 1 calc R U . . .
H10B H 0.645569 0.667175 0.550802 0.055 Uiso 1 1 calc R U . . .
H10C H 0.702112 0.661331 0.468008 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5307(4) 0.6951(3) 0.3253(3) 0.0460(11) Uani 1 1 d . . . . .
H11A H 0.599662 0.699789 0.308764 0.069 Uiso 1 1 calc R U . . .
H11B H 0.478684 0.731916 0.290291 0.069 Uiso 1 1 calc R U . . .
H11C H 0.50181 0.643971 0.311029 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3369(3) 0.6364(2) 0.4095(2) 0.0248(7) Uani 1 1 d . . . . .
H12 H 0.329516 0.640491 0.341967 0.03 Uiso 1 1 calc R U . . .
C13 C 0.3876(3) 0.5601(2) 0.4435(2) 0.0297(8) Uani 1 1 d . . . . .
H13A H 0.41141 0.5603 0.510891 0.045 Uiso 1 1 calc R U . . .
H13B H 0.450214 0.551033 0.418752 0.045 Uiso 1 1 calc R U . . .
H13C H 0.333813 0.520041 0.422803 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2238(3) 0.6420(2) 0.4267(3) 0.0356(9) Uani 1 1 d . . . . .
H14A H 0.180611 0.597737 0.400184 0.053 Uiso 1 1 calc R U . . .
H14B H 0.187542 0.687929 0.397713 0.053 Uiso 1 1 calc R U . . .
H14C H 0.23092 0.643784 0.492983 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5060(3) 0.57848(19) 0.7632(2) 0.0227(7) Uani 1 1 d . . . . .
C16 C 0.6039(3) 0.5804(2) 0.7397(2) 0.0248(7) Uani 1 1 d . . . . .
H16 H 0.617392 0.619293 0.700786 0.03 Uiso 1 1 calc R U . . .
C17 C 0.6823(3) 0.5257(2) 0.7728(2) 0.0333(8) Uani 1 1 d . . . . .
H17 H 0.749395 0.527986 0.756692 0.04 Uiso 1 1 calc R U . . .
C18 C 0.6644(3) 0.4684(2) 0.8284(3) 0.0358(9) Uani 1 1 d . . . . .
H18 H 0.719112 0.431804 0.851662 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5672(4) 0.4647(3) 0.8498(4) 0.0550(14) Uani 1 1 d . . . . .
H19 H 0.55355 0.424582 0.88704 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4879(3) 0.5191(3) 0.8175(4) 0.0481(12) Uani 1 1 d . . . . .
H20 H 0.420508 0.515688 0.832899 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2788(3) 0.60040(19) 0.6830(2) 0.0217(6) Uani 1 1 d . . . . .
C22 C 0.2767(3) 0.5281(2) 0.6459(3) 0.0352(9) Uani 1 1 d . . . . .
H22 H 0.342803 0.504197 0.644223 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1788(4) 0.4906(3) 0.6114(3) 0.0467(11) Uani 1 1 d . . . . .
H23 H 0.178393 0.441562 0.585709 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0830(3) 0.5239(3) 0.6143(3) 0.0403(10) Uani 1 1 d . . . . .
H24 H 0.016345 0.497748 0.59152 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0836(3) 0.5956(2) 0.6503(2) 0.0333(9) Uani 1 1 d . . . . .
H25 H 0.017145 0.618829 0.652101 0.04 Uiso 1 1 calc R U . . .
C26 C 0.1807(3) 0.6339(2) 0.6840(2) 0.0243(7) Uani 1 1 d . . . . .
H26 H 0.180177 0.683425 0.708007 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3952(2) 0.69374(19) 0.8316(2) 0.0193(6) Uani 1 1 d . . . . .
C28 C 0.3352(3) 0.6614(2) 0.8873(2) 0.0247(7) Uani 1 1 d . . . . .
H28 H 0.293013 0.617452 0.866951 0.03 Uiso 1 1 calc R U . . .
C29 C 0.3368(3) 0.6929(3) 0.9720(2) 0.0321(8) Uani 1 1 d . . . . .
H29 H 0.294673 0.671144 1.008793 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3997(3) 0.7558(3) 1.0026(3) 0.0360(9) Uani 1 1 d . . . . .
H30 H 0.402095 0.776678 1.061164 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4595(3) 0.7886(2) 0.9480(2) 0.0331(8) Uani 1 1 d . . . . .
H31 H 0.502658 0.831926 0.969212 0.04 Uiso 1 1 calc R U . . .
C32 C 0.4564(3) 0.7581(2) 0.8625(2) 0.0234(7) Uani 1 1 d . . . . .
H32 H 0.496366 0.781267 0.824908 0.028 Uiso 1 1 calc R U . . .
Cu1 Cu 0.44529(3) 0.73701(2) 0.62221(2) 0.01543(11) Uani 1 1 d . . . . .
N1 N 0.6754(2) 0.78810(16) 0.65483(18) 0.0209(6) Uani 1 1 d . . . . .
O1 O 0.61298(19) 0.75358(14) 0.69261(16) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.63874(19) 0.83077(14) 0.58752(15) 0.0254(5) Uani 1 1 d . . . . .
O3 O 0.77582(19) 0.78012(16) 0.68560(18) 0.0341(6) Uani 1 1 d . . . . .
P1 P 0.36491(7) 0.85300(5) 0.58728(5) 0.01894(18) Uani 1 1 d . . . . .
P2 P 0.42469(7) 0.71364(5) 0.46907(5) 0.01935(18) Uani 1 1 d . . . . .
P3 P 0.40594(6) 0.65316(4) 0.72267(5) 0.01631(17) Uani 1 1 d . . . . .
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 0 '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'
O O 0.0106 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 13 -18 0.1609
-2 -13 18 0.1609
15 -12 -11 0.1445
-15 12 11 0.1445
6 23 2 0.1497
-6 -23 -2 0.1497
-12 1 -12 0.1339
12 -1 12 0.1339
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
C2 C1 P1 112.5(3) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 P2 112.7(2) . . ?
C1 C2 H2A 109 . . ?
P2 C2 H2A 109 . . ?
C1 C2 H2B 109 . . ?
P2 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
C5 C3 C4 112.6(4) . . ?
C5 C3 P1 117.9(3) . . ?
C4 C3 P1 110.1(3) . . ?
C5 C3 H3 105 . . ?
C4 C3 H3 105 . . ?
P1 C3 H3 105 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C8 112.0(4) . . ?
C7 C6 P1 111.7(3) . . ?
C8 C6 P1 116.8(3) . . ?
C7 C6 H6 105.1 . . ?
C8 C6 H6 105.1 . . ?
P1 C6 H6 105.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 110.9(3) . . ?
C10 C9 P2 112.1(3) . . ?
C11 C9 P2 115.1(3) . . ?
C10 C9 H9 106 . . ?
C11 C9 H9 106 . . ?
P2 C9 H9 106 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 109.6(3) . . ?
C13 C12 P2 110.0(2) . . ?
C14 C12 P2 110.4(2) . . ?
C13 C12 H12 108.9 . . ?
C14 C12 H12 108.9 . . ?
P2 C12 H12 108.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.0(3) . . ?
C16 C15 P3 119.7(3) . . ?
C20 C15 P3 122.3(3) . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.8(4) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 P3 120.2(3) . . ?
C22 C21 P3 121.4(3) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 118.8(3) . . ?
C32 C27 P3 117.0(2) . . ?
C28 C27 P3 124.0(3) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
O1 Cu1 P3 97.27(7) . . ?
O1 Cu1 P2 111.01(7) . . ?
P3 Cu1 P2 124.54(3) . . ?
O1 Cu1 P1 108.62(7) . . ?
P3 Cu1 P1 125.08(3) . . ?
P2 Cu1 P1 90.25(3) . . ?
O3 N1 O2 119.8(3) . . ?
O3 N1 O1 119.2(3) . . ?
O2 N1 O1 121.0(3) . . ?
N1 O1 Cu1 120.88(19) . . ?
C1 P1 C6 104.7(2) . . ?
C1 P1 C3 105.16(18) . . ?
C6 P1 C3 105.8(2) . . ?
C1 P1 Cu1 101.54(12) . . ?
C6 P1 Cu1 128.07(15) . . ?
C3 P1 Cu1 109.37(17) . . ?
C12 P2 C2 102.40(17) . . ?
C12 P2 C9 106.25(16) . . ?
C2 P2 C9 102.98(19) . . ?
C12 P2 Cu1 121.22(12) . . ?
C2 P2 Cu1 104.01(11) . . ?
C9 P2 Cu1 117.27(12) . . ?
C15 P3 C27 101.23(15) . . ?
C15 P3 C21 102.81(15) . . ?
C27 P3 C21 102.98(15) . . ?
C15 P3 Cu1 116.01(11) . . ?
C27 P3 Cu1 115.06(11) . . ?
C21 P3 Cu1 116.62(10) . . ?
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
C1 C2 1.510(5) . ?
C1 P1 1.842(4) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 P2 1.845(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C5 1.500(6) . ?
C3 C4 1.517(6) . ?
C3 P1 1.868(4) . ?
C3 H3 1 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C7 1.502(6) . ?
C6 C8 1.509(6) . ?
C6 P1 1.848(4) . ?
C6 H6 1 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.530(5) . ?
C9 C11 1.532(5) . ?
C9 P2 1.849(4) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.527(5) . ?
C12 C14 1.536(5) . ?
C12 P2 1.845(3) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.386(5) . ?
C15 C20 1.388(5) . ?
C15 P3 1.828(3) . ?
C16 C17 1.388(5) . ?
C16 H16 0.95 . ?
C17 C18 1.372(6) . ?
C17 H17 0.95 . ?
C18 C19 1.364(6) . ?
C18 H18 0.95 . ?
C19 C20 1.390(6) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C26 1.389(5) . ?
C21 C22 1.395(5) . ?
C21 P3 1.832(3) . ?
C22 C23 1.390(5) . ?
C22 H22 0.95 . ?
C23 C24 1.369(7) . ?
C23 H23 0.95 . ?
C24 C25 1.380(6) . ?
C24 H24 0.95 . ?
C25 C26 1.387(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C32 1.391(5) . ?
C27 C28 1.398(4) . ?
C27 P3 1.830(3) . ?
C28 C29 1.388(5) . ?
C28 H28 0.95 . ?
C29 C30 1.380(6) . ?
C29 H29 0.95 . ?
C30 C31 1.388(5) . ?
C30 H30 0.95 . ?
C31 C32 1.388(5) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
Cu1 O1 2.146(2) . ?
Cu1 P3 2.2688(9) . ?
Cu1 P2 2.2904(9) . ?
Cu1 P1 2.2944(9) . ?
N1 O3 1.251(4) . ?
N1 O2 1.253(4) . ?
N1 O1 1.254(4) . ?
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
P1 C1 C2 P2 -48.8(4) . . . . ?
C20 C15 C16 C17 -2.3(5) . . . . ?
P3 C15 C16 C17 177.5(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C18 C19 C20 -1.5(7) . . . . ?
C16 C15 C20 C19 2.0(7) . . . . ?
P3 C15 C20 C19 -177.8(4) . . . . ?
C18 C19 C20 C15 -0.2(8) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
P3 C21 C22 C23 -176.4(3) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
P3 C21 C26 C25 177.2(3) . . . . ?
C32 C27 C28 C29 0.0(5) . . . . ?
P3 C27 C28 C29 175.7(3) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C28 C29 C30 C31 1.4(6) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C27 -1.2(6) . . . . ?
C28 C27 C32 C31 1.3(5) . . . . ?
P3 C27 C32 C31 -174.7(3) . . . . ?
O3 N1 O1 Cu1 -161.3(2) . . . . ?
O2 N1 O1 Cu1 19.3(4) . . . . ?
C2 C1 P1 C6 177.7(3) . . . . ?
C2 C1 P1 C3 -71.0(3) . . . . ?
C2 C1 P1 Cu1 42.9(3) . . . . ?
C7 C6 P1 C1 -95.5(4) . . . . ?
C8 C6 P1 C1 35.1(4) . . . . ?
C7 C6 P1 C3 153.7(4) . . . . ?
C8 C6 P1 C3 -75.7(4) . . . . ?
C7 C6 P1 Cu1 22.4(5) . . . . ?
C8 C6 P1 Cu1 153.0(3) . . . . ?
C5 C3 P1 C1 -38.8(5) . . . . ?
C4 C3 P1 C1 -169.9(3) . . . . ?
C5 C3 P1 C6 71.6(5) . . . . ?
C4 C3 P1 C6 -59.4(4) . . . . ?
C5 C3 P1 Cu1 -147.2(4) . . . . ?
C4 C3 P1 Cu1 81.7(4) . . . . ?
C13 C12 P2 C2 175.6(3) . . . . ?
C14 C12 P2 C2 -63.4(3) . . . . ?
C13 C12 P2 C9 67.9(3) . . . . ?
C14 C12 P2 C9 -171.1(3) . . . . ?
C13 C12 P2 Cu1 -69.4(3) . . . . ?
C14 C12 P2 Cu1 51.7(3) . . . . ?
C1 C2 P2 C12 155.6(3) . . . . ?
C1 C2 P2 C9 -94.2(3) . . . . ?
C1 C2 P2 Cu1 28.6(3) . . . . ?
C10 C9 P2 C12 -86.7(3) . . . . ?
C11 C9 P2 C12 41.3(4) . . . . ?
C10 C9 P2 C2 166.1(3) . . . . ?
C11 C9 P2 C2 -66.0(3) . . . . ?
C10 C9 P2 Cu1 52.6(3) . . . . ?
C11 C9 P2 Cu1 -179.5(3) . . . . ?
C16 C15 P3 C27 -118.6(3) . . . . ?
C20 C15 P3 C27 61.2(4) . . . . ?
C16 C15 P3 C21 135.1(3) . . . . ?
C20 C15 P3 C21 -45.1(4) . . . . ?
C16 C15 P3 Cu1 6.7(3) . . . . ?
C20 C15 P3 Cu1 -173.6(3) . . . . ?
C32 C27 P3 C15 97.2(3) . . . . ?
C28 C27 P3 C15 -78.6(3) . . . . ?
C32 C27 P3 C21 -156.6(3) . . . . ?
C28 C27 P3 C21 27.5(3) . . . . ?
C32 C27 P3 Cu1 -28.7(3) . . . . ?
C28 C27 P3 Cu1 155.5(2) . . . . ?
C26 C21 P3 C15 152.3(3) . . . . ?
C22 C21 P3 C15 -31.7(3) . . . . ?
C26 C21 P3 C27 47.3(3) . . . . ?
C22 C21 P3 C27 -136.6(3) . . . . ?
C26 C21 P3 Cu1 -79.7(3) . . . . ?
C22 C21 P3 Cu1 96.4(3) . . . . ?
