#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:12:19 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717236.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_7717236
loop_
_publ_author_name
'Wu, Jingyun'
'Stevens, Michael A.'
'Gardiner, Michael G.'
'Colebatch, Annie L.'
_publ_section_title
;
 Ruthenium, copper and ruthenium-copper complexes of an unsymmetrical
 phosphino pyridyl 1,8-naphthyridine PNNN ligand.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18037
_journal_page_last               18046
_journal_paper_doi               10.1039/d4dt02755h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H36 Cu2 N3 O P'
_chemical_formula_sum            'C26 H36 Cu2 N3 O P'
_chemical_formula_weight         564.63
_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             2023-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.178(2)
_cell_angle_beta                 98.598(2)
_cell_angle_gamma                108.172(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2661(3)
_cell_length_b                   11.0365(3)
_cell_length_c                   15.4542(4)
_cell_measurement_reflns_used    4121
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9880
_cell_measurement_theta_min      4.7860
_cell_volume                     1306.52(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -27.00   1.00    1.00    --  -36.18 -57.00   0.00   67
  2  ω     34.00  90.00   1.00    1.00    --   36.18-125.00-180.00   56
  3  ω     21.00 105.00   1.00    1.00    --   36.18  38.00 -30.00   84
  4  ω    -29.00  53.00   1.00    1.00    --   36.18 -57.00  60.00   82
  5  ω     29.00  82.00   1.00    1.00    --   36.18-125.00  30.00   53
  6  ω    -33.00  41.00   1.00    1.00    --   36.18 -38.00 150.00   74
  7  ω    -23.00  52.00   1.00    1.00    --   36.18 -57.00-150.00   75
  8  ω     51.00 109.00   1.00    2.34    --  109.99-111.00   0.00   58
  9  ω     58.00 131.00   1.00    2.34    --  109.99 -30.00-150.00   73
 10  ω     77.00 128.00   1.00    2.34    --  109.99 -77.00-150.00   51
 11  ω     44.00 122.00   1.00    2.34    --  109.99 -45.00 150.00   78
 12  ω    120.00 162.00   1.00    2.34    --  109.99  77.00 -90.00   42
 13  ω     56.00 106.00   1.00    2.34    --  109.99 -95.00-150.00   50
 14  ω     52.00 123.00   1.00    2.34    --  109.99 -45.00 -60.00   71
 15  ω     41.00 106.00   1.00    2.34    --  109.99 -95.00 150.00   65
 16  ω    120.00 172.00   1.00    2.34    --  109.99 111.00-150.00   52
 17  ω    114.00 176.00   1.00    2.34    --  109.99  77.00 -60.00   62
 18  ω     48.00 178.00   1.00    2.34    --  109.99   0.00  90.00  130
 19  ω     55.00 105.00   1.00    2.34    --  109.99 -95.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1089089000
_diffrn_orient_matrix_UB_12      -0.0622342000
_diffrn_orient_matrix_UB_13      -0.0505632000
_diffrn_orient_matrix_UB_21      -0.1519463000
_diffrn_orient_matrix_UB_22      -0.0516165000
_diffrn_orient_matrix_UB_23      -0.0801610000
_diffrn_orient_matrix_UB_31      0.0709156000
_diffrn_orient_matrix_UB_32      0.1250791000
_diffrn_orient_matrix_UB_33      -0.0382567000
_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  0.0194
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7947
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.229
_diffrn_reflns_theta_min         4.274
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.435
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0341
_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)+(0.0498P)²+0.5203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4561
_reflns_number_total             5072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02755h2.cif
_cod_data_source_block           jw063
_cod_depositor_comments
'Adding full bibliography for 7717232--7717238.cif.'
_cod_database_code               7717236
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         P1O1Cu2N3C26H36
_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.
;
_reflns_odcompleteness_completeness 94.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C4(H4), C6(H6), C7(H7), C20(H20), C23(H23), C22(H22),
 C21(H21)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C16(H16A,H16B,
 H16C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C26(H26A,
 H26B,H26C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.854
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 0.65298(4) 0.36724(3) 0.74629(2) 0.02703(10) Uani 1 1 d . . . . .
Cu2 Cu 0.83629(4) 0.55558(3) 0.64292(2) 0.03092(10) Uani 1 1 d . . . . .
P1 P 0.50051(7) 0.19866(5) 0.79661(3) 0.02604(12) Uani 1 1 d . . . . .
O1 O 0.8079(2) 0.53968(14) 0.75896(11) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.5020(2) 0.28323(15) 0.61687(11) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.6576(2) 0.42698(16) 0.53593(11) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.9379(3) 0.63334(17) 0.54736(14) 0.0331(4) Uani 1 1 d . . . . .
C9 C 0.5203(3) 0.32090(18) 0.53717(13) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.3646(3) 0.17382(18) 0.62033(14) 0.0251(4) Uani 1 1 d . . . . .
C5 C 0.4044(3) 0.2534(2) 0.45596(13) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.2389(3) 0.10789(19) 0.53991(14) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.140309 0.036934 0.543197 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8460(3) 0.5794(2) 0.46552(16) 0.0322(5) Uani 1 1 d . . . . .
C10 C 0.3443(3) 0.1250(2) 0.69781(15) 0.0297(4) Uani 1 1 d . . . . .
H10 H 0.246565 0.051770 0.698381 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6859(3) 0.4661(2) 0.45831(14) 0.0285(4) Uani 1 1 d . . . . .
C4 C 0.2580(3) 0.1443(2) 0.46115(14) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.175320 0.098429 0.409111 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9305(3) 0.6182(2) 0.83429(16) 0.0360(5) Uani 1 1 d . . . . .
C11 C 0.6017(3) 0.0725(2) 0.82379(15) 0.0308(4) Uani 1 1 d . . . . .
C6 C 0.4357(3) 0.2982(2) 0.37754(14) 0.0339(5) Uani 1 1 d . . . . .
H6 H 0.358758 0.255005 0.323182 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5779(3) 0.4050(2) 0.37790(14) 0.0344(5) Uani 1 1 d . . . . .
H7 H 0.600809 0.435707 0.324362 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3719(3) 0.2312(2) 0.88189(16) 0.0351(5) Uani 1 1 d . . . . .
C20 C 0.9037(4) 0.6264(3) 0.39096(19) 0.0467(7) Uani 1 1 d . . . . .
H20 H 0.837612 0.588860 0.333114 0.056 Uiso 1 1 calc R U . . .
C23 C 1.0863(3) 0.7327(2) 0.5574(2) 0.0418(6) Uani 1 1 d . . . . .
H23 H 1.149286 0.770751 0.615728 0.050 Uiso 1 1 calc R U . . .
C22 C 1.1515(4) 0.7822(3) 0.4865(2) 0.0530(8) Uani 1 1 d . . . . .
H22 H 1.258144 0.851548 0.495450 0.064 Uiso 1 1 calc R U . . .
C21 C 1.0564(4) 0.7273(3) 0.4024(2) 0.0583(9) Uani 1 1 d . . . . .
H21 H 1.096954 0.759592 0.352212 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2957(5) 0.3307(3) 0.8483(2) 0.0579(8) Uani 1 1 d . . . . .
H17A H 0.389727 0.406415 0.840541 0.087 Uiso 1 1 calc R U . . .
H17B H 0.232440 0.357062 0.891408 0.087 Uiso 1 1 calc R U . . .
H17C H 0.216141 0.292519 0.791269 0.087 Uiso 1 1 calc R U . . .
C13 C 0.7051(5) 0.0616(3) 0.7523(2) 0.0628(9) Uani 1 1 d . . . . .
H13A H 0.627322 0.035518 0.694103 0.094 Uiso 1 1 calc R U . . .
H13B H 0.761218 -0.003259 0.762245 0.094 Uiso 1 1 calc R U . . .
H13C H 0.793863 0.145457 0.754083 0.094 Uiso 1 1 calc R U . . .
C18 C 0.4900(4) 0.2923(3) 0.97203(18) 0.0568(8) Uani 1 1 d . . . . .
H18A H 0.522751 0.225569 1.000056 0.085 Uiso 1 1 calc R U . . .
H18B H 0.428432 0.331418 1.009919 0.085 Uiso 1 1 calc R U . . .
H18C H 0.594666 0.358982 0.964018 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2236(4) 0.1141(3) 0.8924(2) 0.0579(8) Uani 1 1 d . . . . .
H16A H 0.147700 0.075037 0.834530 0.087 Uiso 1 1 calc R U . . .
H16B H 0.156876 0.141076 0.933361 0.087 Uiso 1 1 calc R U . . .
H16C H 0.270920 0.050617 0.916141 0.087 Uiso 1 1 calc R U . . .
C25 C 0.8757(5) 0.5733(3) 0.91800(18) 0.0650(10) Uani 1 1 d . . . . .
H25A H 0.759387 0.577102 0.919965 0.097 Uiso 1 1 calc R U . . .
H25B H 0.958067 0.629575 0.969994 0.097 Uiso 1 1 calc R U . . .
H25C H 0.874135 0.484166 0.918161 0.097 Uiso 1 1 calc R U . . .
C27 C 0.9363(5) 0.7565(3) 0.8347(2) 0.0655(10) Uani 1 1 d . . . . .
H27A H 0.961952 0.782962 0.778397 0.098 Uiso 1 1 calc R U . . .
H27B H 1.026899 0.812833 0.883762 0.098 Uiso 1 1 calc R U . . .
H27C H 0.823651 0.763252 0.842377 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4720(4) -0.0610(3) 0.8228(3) 0.0631(9) Uani 1 1 d . . . . .
H14A H 0.400923 -0.055469 0.867464 0.095 Uiso 1 1 calc R U . . .
H14B H 0.534697 -0.120939 0.836211 0.095 Uiso 1 1 calc R U . . .
H14C H 0.396892 -0.092478 0.763969 0.095 Uiso 1 1 calc R U . . .
C26 C 1.1079(4) 0.6099(4) 0.8291(3) 0.0716(10) Uani 1 1 d . . . . .
H26A H 1.106207 0.521295 0.832123 0.107 Uiso 1 1 calc R U . . .
H26B H 1.193727 0.669148 0.878825 0.107 Uiso 1 1 calc R U . . .
H26C H 1.138906 0.633944 0.773037 0.107 Uiso 1 1 calc R U . . .
C15 C 0.7272(5) 0.1150(4) 0.9128(2) 0.0717(11) Uani 1 1 d . . . . .
H15A H 0.807142 0.202731 0.915434 0.108 Uiso 1 1 calc R U . . .
H15B H 0.793386 0.055655 0.919554 0.108 Uiso 1 1 calc R U . . .
H15C H 0.661769 0.113995 0.960826 0.108 Uiso 1 1 calc R U . . .
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
P1 Cu1 Cu2 167.84(2) . . ?
O1 Cu1 Cu2 38.19(5) . . ?
O1 Cu1 P1 153.87(5) . . ?
O1 Cu1 N1 116.23(7) . . ?
N1 Cu1 Cu2 80.21(5) . . ?
N1 Cu1 P1 88.78(5) . . ?
O1 Cu2 Cu1 39.20(5) . . ?
O1 Cu2 N2 120.39(7) . . ?
O1 Cu2 N3 157.32(8) . . ?
N2 Cu2 Cu1 82.81(5) . . ?
N3 Cu2 Cu1 162.54(6) . . ?
N3 Cu2 N2 82.15(8) . . ?
C10 P1 Cu1 97.52(7) . . ?
C10 P1 C11 104.84(10) . . ?
C10 P1 C12 105.09(11) . . ?
C11 P1 Cu1 118.68(7) . . ?
C12 P1 Cu1 116.25(8) . . ?
C12 P1 C11 111.59(10) . . ?
Cu2 O1 Cu1 102.61(7) . . ?
C24 O1 Cu1 129.47(14) . . ?
C24 O1 Cu2 123.02(14) . . ?
C9 N1 Cu1 130.42(13) . . ?
C9 N1 C2 118.86(17) . . ?
C2 N1 Cu1 110.71(13) . . ?
C9 N2 Cu2 128.84(13) . . ?
C8 N2 Cu2 111.08(14) . . ?
C8 N2 C9 119.95(18) . . ?
C19 N3 Cu2 114.61(15) . . ?
C19 N3 C23 119.4(2) . . ?
C23 N3 Cu2 125.96(19) . . ?
N1 C9 N2 117.36(17) . . ?
N1 C9 C5 123.13(18) . . ?
N2 C9 C5 119.51(18) . . ?
N1 C2 C3 119.24(18) . . ?
C10 C2 N1 122.06(18) . . ?
C10 C2 C3 118.69(19) . . ?
C9 C5 C4 117.37(19) . . ?
C6 C5 C9 118.9(2) . . ?
C6 C5 C4 123.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
N3 C19 C8 117.03(19) . . ?
N3 C19 C20 120.5(2) . . ?
C20 C19 C8 122.4(2) . . ?
P1 C10 H10 120.0 . . ?
C2 C10 P1 120.09(16) . . ?
C2 C10 H10 120.0 . . ?
N2 C8 C19 114.6(2) . . ?
N2 C8 C7 123.0(2) . . ?
C7 C8 C19 122.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.46(19) . . ?
C3 C4 H4 120.3 . . ?
O1 C24 C25 109.6(2) . . ?
O1 C24 C27 108.6(2) . . ?
O1 C24 C26 109.7(2) . . ?
C27 C24 C25 109.5(3) . . ?
C27 C24 C26 109.3(3) . . ?
C26 C24 C25 110.2(3) . . ?
C13 C11 P1 105.13(16) . . ?
C13 C11 C14 108.2(3) . . ?
C13 C11 C15 107.9(3) . . ?
C14 C11 P1 114.64(17) . . ?
C15 C11 P1 111.79(18) . . ?
C15 C11 C14 108.8(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 H7 120.9 . . ?
C17 C12 P1 104.50(17) . . ?
C17 C12 C18 108.0(2) . . ?
C18 C12 P1 111.07(18) . . ?
C16 C12 P1 114.84(19) . . ?
C16 C12 C17 108.5(3) . . ?
C16 C12 C18 109.5(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C22 122.9(3) . . ?
C22 C23 H23 118.6 . . ?
C23 C22 H22 121.1 . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 H22 121.1 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 Cu2 2.9398(4) . ?
Cu1 P1 2.1902(6) . ?
Cu1 O1 1.9040(15) . ?
Cu1 N1 2.1333(16) . ?
Cu2 O1 1.8626(17) . ?
Cu2 N2 2.0946(18) . ?
Cu2 N3 1.9537(19) . ?
P1 C10 1.774(2) . ?
P1 C11 1.888(2) . ?
P1 C12 1.885(3) . ?
O1 C24 1.420(3) . ?
N1 C9 1.356(3) . ?
N1 C2 1.388(3) . ?
N2 C9 1.357(3) . ?
N2 C8 1.346(3) . ?
N3 C19 1.341(3) . ?
N3 C23 1.341(3) . ?
C9 C5 1.429(3) . ?
C2 C3 1.450(3) . ?
C2 C10 1.376(3) . ?
C5 C4 1.436(3) . ?
C5 C6 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.338(3) . ?
C19 C8 1.491(3) . ?
C19 C20 1.401(3) . ?
C10 H10 0.9500 . ?
C8 C7 1.381(3) . ?
C4 H4 0.9500 . ?
C24 C25 1.516(4) . ?
C24 C27 1.511(4) . ?
C24 C26 1.511(4) . ?
C11 C13 1.512(4) . ?
C11 C14 1.525(3) . ?
C11 C15 1.523(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9500 . ?
C12 C17 1.525(3) . ?
C12 C18 1.526(4) . ?
C12 C16 1.522(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(5) . ?
C21 H21 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 Cu2 O1 C24 157.2(2) . . . . ?
Cu1 P1 C10 C2 7.58(19) . . . . ?
Cu1 P1 C11 C13 -38.4(2) . . . . ?
Cu1 P1 C11 C14 -157.1(2) . . . . ?
Cu1 P1 C11 C15 78.5(2) . . . . ?
Cu1 P1 C12 C17 41.4(2) . . . . ?
Cu1 P1 C12 C18 -74.9(2) . . . . ?
Cu1 P1 C12 C16 160.16(18) . . . . ?
Cu1 O1 C24 C25 -24.7(3) . . . . ?
Cu1 O1 C24 C27 -144.3(2) . . . . ?
Cu1 O1 C24 C26 96.3(3) . . . . ?
Cu1 N1 C9 N2 1.8(3) . . . . ?
Cu1 N1 C9 C5 -179.10(14) . . . . ?
Cu1 N1 C2 C3 175.52(15) . . . . ?
Cu1 N1 C2 C10 -5.0(2) . . . . ?
Cu2 O1 C24 C25 -175.4(2) . . . . ?
Cu2 O1 C24 C27 65.0(3) . . . . ?
Cu2 O1 C24 C26 -54.4(3) . . . . ?
Cu2 N2 C9 N1 -6.9(3) . . . . ?
Cu2 N2 C9 C5 173.96(14) . . . . ?
Cu2 N2 C8 C19 6.9(2) . . . . ?
Cu2 N2 C8 C7 -174.36(17) . . . . ?
Cu2 N3 C19 C8 -2.4(2) . . . . ?
Cu2 N3 C19 C20 179.56(17) . . . . ?
Cu2 N3 C23 C22 179.37(17) . . . . ?
N1 C9 C5 C4 3.0(3) . . . . ?
N1 C9 C5 C6 -178.91(19) . . . . ?
N1 C2 C3 C4 4.6(3) . . . . ?
N1 C2 C10 P1 -2.3(3) . . . . ?
N2 Cu2 O1 Cu1 18.43(12) . . . . ?
N2 Cu2 O1 C24 175.67(16) . . . . ?
N2 C9 C5 C4 -177.96(17) . . . . ?
N2 C9 C5 C6 0.2(3) . . . . ?
N2 C8 C7 C6 -0.8(3) . . . . ?
N3 Cu2 O1 Cu1 -168.58(16) . . . . ?
N3 Cu2 O1 C24 -11.3(3) . . . . ?
N3 C19 C8 N2 -3.4(3) . . . . ?
N3 C19 C8 C7 177.90(19) . . . . ?
N3 C19 C20 C21 0.9(4) . . . . ?
N3 C23 C22 C21 1.3(4) . . . . ?
C9 N1 C2 C3 -3.9(3) . . . . ?
C9 N1 C2 C10 175.63(19) . . . . ?
C9 N2 C8 C19 -176.82(17) . . . . ?
C9 N2 C8 C7 1.9(3) . . . . ?
C9 C5 C4 C3 -2.2(3) . . . . ?
C9 C5 C6 C7 0.9(3) . . . . ?
C2 N1 C9 N2 -178.95(17) . . . . ?
C2 N1 C9 C5 0.1(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C3 C2 C10 P1 177.23(16) . . . . ?
C19 N3 C23 C22 -0.8(3) . . . . ?
C19 C8 C7 C6 177.84(19) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C10 P1 C11 C13 69.1(2) . . . . ?
C10 P1 C11 C14 -49.7(2) . . . . ?
C10 P1 C11 C15 -174.1(2) . . . . ?
C10 P1 C12 C17 -65.1(2) . . . . ?
C10 P1 C12 C18 178.60(19) . . . . ?
C10 P1 C12 C16 53.7(2) . . . . ?
C10 C2 C3 C4 -174.9(2) . . . . ?
C8 N2 C9 N1 177.59(17) . . . . ?
C8 N2 C9 C5 -1.5(3) . . . . ?
C8 C19 C20 C21 -177.0(2) . . . . ?
C4 C5 C6 C7 178.9(2) . . . . ?
C11 P1 C10 C2 -114.81(19) . . . . ?
C11 P1 C12 C17 -178.23(19) . . . . ?
C11 P1 C12 C18 65.5(2) . . . . ?
C11 P1 C12 C16 -59.4(2) . . . . ?
C6 C5 C4 C3 179.8(2) . . . . ?
C12 P1 C10 C2 127.43(19) . . . . ?
C12 P1 C11 C13 -177.7(2) . . . . ?
C12 P1 C11 C14 63.6(2) . . . . ?
C12 P1 C11 C15 -60.9(2) . . . . ?
C20 C19 C8 N2 174.6(2) . . . . ?
C20 C19 C8 C7 -4.1(3) . . . . ?
C23 N3 C19 C8 177.70(18) . . . . ?
C23 N3 C19 C20 -0.3(3) . . . . ?
C23 C22 C21 C20 -0.6(4) . . . . ?
