#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007676.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_7007676
loop_
_publ_author_name
'Saito, Ken'
'Arai, Takashi'
'Takahashi, Naoki'
'Tsukuda, Toshiaki'
'Tsubomura, Taro'
_publ_section_title
;
 A series of luminescent Cu(I) mixed-ligand complexes containing
 2,9-dimethyl-1,10-phenanthroline and simple diphosphine ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4444
_journal_page_last               4448
_journal_paper_doi               10.1039/b608641a
_journal_year                    2006
_chemical_formula_moiety         'C41 H38 Cu N2 P2, (F6 P)'
_chemical_formula_sum            'C82 H76 Cu2 F12 N4 P6'
_chemical_formula_weight         829.19
_chemical_name_common
;
(1,4-bis(diphenylphosphino)propane)(2,9-
dimethylphenanthroline) copper(i) (hexafluorophosphate)
;
_chemical_name_systematic
;
(1,4-bis(diphenylphosphino)propane)(2,9-dimethylphenanthroline)
copper(I) (hexafluorophosphate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2378(9)
_cell_length_b                   15.4342(7)
_cell_length_c                   28.7424(14)
_cell_measurement_temperature    123(2)
_cell_volume                     7459.1(6)
_computing_cell_refinement       'Crystal Clear'
_computing_data_collection       'Crystal Clear'
_computing_data_reduction        'Crystal Structure'
_computing_molecular_graphics    'ORTEP III PC version'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku SaturnCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            67111
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1256
_refine_ls_number_reflns         16446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+9.0567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                14742
_reflns_number_total             16446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608641a.txt
_cod_data_source_block           cudpppdmp
_cod_database_code               7007676
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72286(2) -0.15032(2) 0.380995(13) 0.01914(10) Uani 1 1 d . . .
Cu2 Cu 0.37978(2) 0.06305(2) 0.123122(14) 0.02002(10) Uani 1 1 d . . .
P1 P 0.63520(5) -0.08988(5) 0.41944(3) 0.02027(17) Uani 1 1 d . . .
P2 P 0.82109(5) -0.05437(5) 0.38706(3) 0.01916(17) Uani 1 1 d . . .
P3 P 0.28379(5) 0.04039(5) 0.16289(3) 0.01993(17) Uani 1 1 d . . .
P4 P 0.31562(5) 0.09237(5) 0.04729(3) 0.02031(17) Uani 1 1 d . . .
P5 P 0.58087(5) 0.25687(6) 0.36540(3) 0.0276(2) Uani 1 1 d . . .
P6 P 0.43801(5) -0.44009(6) 0.11601(3) 0.0262(2) Uani 1 1 d . . .
F1 F 0.53873(14) 0.16479(14) 0.35462(9) 0.0472(6) Uani 1 1 d . . .
F2 F 0.62280(15) 0.34921(14) 0.37548(10) 0.0504(6) Uani 1 1 d . . .
F3 F 0.66152(13) 0.21713(16) 0.35622(9) 0.0447(6) Uani 1 1 d . . .
F4 F 0.60876(13) 0.23219(15) 0.42054(8) 0.0414(5) Uani 1 1 d . . .
F5 F 0.49986(13) 0.29569(15) 0.37470(8) 0.0407(5) Uani 1 1 d . . .
F6 F 0.55307(13) 0.28118(16) 0.30993(8) 0.0436(6) Uani 1 1 d . . .
F7 F 0.37344(16) -0.50892(18) 0.12190(11) 0.0653(8) Uani 1 1 d . . .
F8 F 0.50228(16) -0.36897(19) 0.11134(11) 0.0674(9) Uani 1 1 d . . .
F9 F 0.4591(3) -0.4940(2) 0.07431(12) 0.0969(13) Uani 1 1 d . . .
F10 F 0.50206(14) -0.49172(17) 0.15483(10) 0.0555(7) Uani 1 1 d . . .
F11 F 0.41694(18) -0.38399(18) 0.15809(9) 0.0610(7) Uani 1 1 d . . .
F12 F 0.37414(15) -0.38737(16) 0.07811(9) 0.0519(7) Uani 1 1 d . . .
N1 N 0.64916(15) -0.17640(17) 0.31410(9) 0.0215(6) Uani 1 1 d . . .
N2 N 0.73037(15) -0.28427(16) 0.38243(9) 0.0193(5) Uani 1 1 d . . .
N3 N 0.46963(16) -0.02675(17) 0.12396(9) 0.0211(6) Uani 1 1 d . . .
N4 N 0.47580(16) 0.14137(17) 0.15251(10) 0.0223(6) Uani 1 1 d . . .
C1 C 0.60935(19) -0.1222(2) 0.28128(12) 0.0249(7) Uani 1 1 d . . .
C2 C 0.5515(2) -0.1529(3) 0.24175(13) 0.0306(8) Uani 1 1 d . . .
C3 C 0.5344(2) -0.2390(3) 0.23734(13) 0.0316(8) Uani 1 1 d . . .
C4 C 0.57486(19) -0.2977(2) 0.27130(12) 0.0272(7) Uani 1 1 d . . .
C5 C 0.5607(2) -0.3891(3) 0.26922(14) 0.0348(9) Uani 1 1 d . . .
C6 C 0.6011(2) -0.4421(2) 0.30313(14) 0.0321(8) Uani 1 1 d . . .
C7 C 0.6610(2) -0.4096(2) 0.34230(13) 0.0266(7) Uani 1 1 d . . .
C8 C 0.7061(2) -0.4633(2) 0.37754(14) 0.0314(8) Uani 1 1 d . . .
C9 C 0.7621(2) -0.4265(2) 0.41315(14) 0.0297(8) Uani 1 1 d . . .
C10 C 0.7734(2) -0.3364(2) 0.41545(12) 0.0235(7) Uani 1 1 d . . .
C11 C 0.63232(19) -0.2628(2) 0.30935(12) 0.0234(7) Uani 1 1 d . . .
C12 C 0.67567(19) -0.3200(2) 0.34585(11) 0.0217(7) Uani 1 1 d . . .
C13 C 0.6262(3) -0.0275(3) 0.28638(14) 0.0306(8) Uani 1 1 d . . .
C14 C 0.8354(2) -0.2967(3) 0.45409(14) 0.0296(8) Uani 1 1 d . . .
C15 C 0.6538(2) 0.0273(2) 0.42651(13) 0.0248(7) Uani 1 1 d . . .
C16 C 0.7418(2) 0.0515(2) 0.44589(13) 0.0245(7) Uani 1 1 d . . .
C17 C 0.7925(2) 0.0521(2) 0.40806(12) 0.0231(7) Uani 1 1 d . . .
C18 C 0.62629(19) -0.1219(2) 0.47903(11) 0.0217(7) Uani 1 1 d . . .
C19 C 0.5550(2) -0.1115(3) 0.49394(13) 0.0312(8) Uani 1 1 d . . .
C20 C 0.5491(2) -0.1368(3) 0.53945(14) 0.0370(9) Uani 1 1 d . . .
C21 C 0.6145(2) -0.1698(3) 0.57102(13) 0.0357(9) Uani 1 1 d . . .
C22 C 0.6858(2) -0.1795(3) 0.55713(14) 0.0352(9) Uani 1 1 d . . .
C23 C 0.6916(2) -0.1558(2) 0.51142(13) 0.0278(7) Uani 1 1 d . . .
C24 C 0.53289(19) -0.0986(2) 0.38519(11) 0.0223(7) Uani 1 1 d . . .
C25 C 0.5037(2) -0.1813(2) 0.37396(13) 0.0278(7) Uani 1 1 d . . .
C26 C 0.4270(2) -0.1947(3) 0.34721(14) 0.0323(8) Uani 1 1 d . . .
C27 C 0.3790(2) -0.1249(3) 0.33042(13) 0.0323(8) Uani 1 1 d . . .
C28 C 0.4075(2) -0.0422(3) 0.34088(14) 0.0349(9) Uani 1 1 d . . .
C29 C 0.4841(2) -0.0289(2) 0.36815(13) 0.0301(8) Uani 1 1 d . . .
C30 C 0.91624(19) -0.0791(2) 0.42730(11) 0.0207(6) Uani 1 1 d . . .
C31 C 0.9854(2) -0.0916(2) 0.41160(13) 0.0283(7) Uani 1 1 d . . .
C32 C 1.0546(2) -0.1200(2) 0.44246(14) 0.0321(8) Uani 1 1 d . . .
C33 C 1.0547(2) -0.1370(2) 0.48942(14) 0.0311(8) Uani 1 1 d . . .
C34 C 0.9869(2) -0.1226(2) 0.50662(13) 0.0285(8) Uani 1 1 d . . .
C35 C 0.9181(2) -0.0938(2) 0.47582(12) 0.0263(7) Uani 1 1 d . . .
C36 C 0.84896(18) -0.0247(2) 0.33154(11) 0.0212(6) Uani 1 1 d . . .
C37 C 0.8879(2) 0.0524(2) 0.32643(13) 0.0285(8) Uani 1 1 d . . .
C38 C 0.9074(2) 0.0733(2) 0.28341(13) 0.0277(7) Uani 1 1 d . . .
C39 C 0.8885(2) 0.0169(2) 0.24538(13) 0.0256(7) Uani 1 1 d . . .
C40 C 0.8507(2) -0.0606(2) 0.24995(12) 0.0239(7) Uani 1 1 d . . .
C41 C 0.83041(19) -0.0811(2) 0.29265(12) 0.0213(7) Uani 1 1 d . . .
C42 C 0.4656(2) -0.1080(2) 0.10710(12) 0.0255(7) Uani 1 1 d . . .
C43 C 0.5349(2) -0.1533(2) 0.10308(14) 0.0336(8) Uani 1 1 d . . .
C44 C 0.6078(2) -0.1171(3) 0.11785(14) 0.0348(9) Uani 1 1 d . . .
C45 C 0.6143(2) -0.0330(2) 0.13783(13) 0.0299(8) Uani 1 1 d . . .
C46 C 0.6888(2) 0.0089(3) 0.15652(14) 0.0367(9) Uani 1 1 d . . .
C47 C 0.6916(2) 0.0887(3) 0.17536(15) 0.0386(10) Uani 1 1 d . . .
C48 C 0.6206(2) 0.1366(2) 0.17513(13) 0.0307(8) Uani 1 1 d . . .
C49 C 0.6202(2) 0.2224(3) 0.19200(14) 0.0376(9) Uani 1 1 d . . .
C50 C 0.5502(3) 0.2652(3) 0.18754(14) 0.0364(9) Uani 1 1 d . . .
C51 C 0.4777(2) 0.2239(2) 0.16680(12) 0.0271(7) Uani 1 1 d . . .
C52 C 0.54285(19) 0.0105(2) 0.13915(11) 0.0228(7) Uani 1 1 d . . .
C53 C 0.54633(19) 0.0979(2) 0.15634(11) 0.0227(7) Uani 1 1 d . . .
C54 C 0.3859(2) -0.1510(2) 0.09288(15) 0.0311(8) Uani 1 1 d . . .
C55 C 0.4013(3) 0.2731(3) 0.15926(16) 0.0341(9) Uani 1 1 d . . .
C56 C 0.1891(2) 0.0831(2) 0.12707(12) 0.0228(7) Uani 1 1 d . . .
C57 C 0.1702(2) 0.0559(2) 0.07429(12) 0.0239(7) Uani 1 1 d . . .
C58 C 0.2090(2) 0.1129(2) 0.04228(12) 0.0240(7) Uani 1 1 d . . .
C59 C 0.26091(19) -0.0710(2) 0.17605(11) 0.0204(6) Uani 1 1 d . . .
C60 C 0.3232(2) -0.1216(2) 0.20113(13) 0.0285(8) Uani 1 1 d . . .
C61 C 0.3101(2) -0.2057(2) 0.21470(14) 0.0337(8) Uani 1 1 d . . .
C62 C 0.2339(2) -0.2397(2) 0.20300(13) 0.0296(8) Uani 1 1 d . . .
C63 C 0.1720(2) -0.1907(2) 0.17759(12) 0.0259(7) Uani 1 1 d . . .
C64 C 0.1856(2) -0.1065(2) 0.16427(12) 0.0242(7) Uani 1 1 d . . .
C65 C 0.2869(2) 0.0919(2) 0.22040(11) 0.0222(7) Uani 1 1 d . . .
C66 C 0.2214(2) 0.0882(2) 0.24174(12) 0.0254(7) Uani 1 1 d . . .
C67 C 0.2214(2) 0.1352(2) 0.28298(13) 0.0302(8) Uani 1 1 d . . .
C68 C 0.2870(2) 0.1849(2) 0.30343(12) 0.0317(8) Uani 1 1 d . . .
H64 H 0.2859 0.2188 0.3309 0.038 Uiso 1 1 calc R . .
C69 C 0.3537(2) 0.1857(2) 0.28452(13) 0.0315(8) Uani 1 1 d . . .
C70 C 0.3534(2) 0.1385(2) 0.24296(12) 0.0260(7) Uani 1 1 d . . .
C71 C 0.31928(19) 0.0034(2) 0.00580(11) 0.0217(7) Uani 1 1 d . . .
C72 C 0.3940(2) -0.0211(2) -0.00055(14) 0.0315(8) Uani 1 1 d . . .
C73 C 0.4025(3) -0.0904(2) -0.02966(15) 0.0351(9) Uani 1 1 d . . .
C74 C 0.3366(3) -0.1369(2) -0.05225(14) 0.0341(9) Uani 1 1 d . . .
C75 C 0.2622(3) -0.1131(2) -0.04630(13) 0.0332(8) Uani 1 1 d . . .
C76 C 0.2531(2) -0.0431(2) -0.01763(12) 0.0264(7) Uani 1 1 d . . .
C77 C 0.3468(2) 0.1857(2) 0.01657(12) 0.0237(7) Uani 1 1 d . . .
C78 C 0.3022(2) 0.2154(2) -0.02699(13) 0.0284(8) Uani 1 1 d . . .
C79 C 0.3279(3) 0.2863(2) -0.04880(14) 0.0355(9) Uani 1 1 d . . .
C80 C 0.3981(2) 0.3278(2) -0.02807(15) 0.0362(9) Uani 1 1 d . . .
C81 C 0.4426(2) 0.2990(2) 0.01481(15) 0.0348(9) Uani 1 1 d . . .
C82 C 0.4171(2) 0.2279(2) 0.03751(13) 0.0285(7) Uani 1 1 d . . .
H1 H 0.525(2) -0.112(3) 0.2200(15) 0.034(11) Uiso 1 1 d . . .
H2 H 0.495(2) -0.257(3) 0.2110(15) 0.035(11) Uiso 1 1 d . . .
H3 H 0.518(2) -0.410(3) 0.2400(15) 0.038(11) Uiso 1 1 d . . .
H4 H 0.592(2) -0.501(3) 0.3005(13) 0.030(10) Uiso 1 1 d . . .
H5 H 0.698(2) -0.523(3) 0.3748(14) 0.036(11) Uiso 1 1 d . . .
H6 H 0.796(2) -0.461(2) 0.4376(14) 0.029(10) Uiso 1 1 d . . .
H7 H 0.584(3) 0.001(4) 0.2898(19) 0.071(17) Uiso 1 1 d . . .
H8 H 0.667(3) -0.017(3) 0.3112(18) 0.055(14) Uiso 1 1 d . . .
H9 H 0.641(3) -0.002(3) 0.2582(19) 0.065(15) Uiso 1 1 d . . .
H10 H 0.833(3) -0.237(3) 0.4554(17) 0.054(14) Uiso 1 1 d . . .
H11 H 0.838(4) -0.319(4) 0.483(2) 0.10(2) Uiso 1 1 d . . .
H12 H 0.884(3) -0.299(3) 0.447(2) 0.071(17) Uiso 1 1 d . . .
H13 H 0.622(2) 0.050(2) 0.4482(14) 0.033(10) Uiso 1 1 d . . .
H14 H 0.638(2) 0.053(2) 0.3971(14) 0.026(10) Uiso 1 1 d . . .
H15 H 0.763(2) 0.010(2) 0.4717(13) 0.027(9) Uiso 1 1 d . . .
H16 H 0.7407(19) 0.113(2) 0.4591(12) 0.019(8) Uiso 1 1 d . . .
H17 H 0.843(2) 0.087(2) 0.4185(12) 0.021(9) Uiso 1 1 d . . .
H18 H 0.759(2) 0.079(2) 0.3798(14) 0.032(10) Uiso 1 1 d . . .
H19 H 0.510(3) -0.091(3) 0.4723(16) 0.044(12) Uiso 1 1 d . . .
H20 H 0.504(3) -0.132(3) 0.5489(16) 0.045(12) Uiso 1 1 d . . .
H21 H 0.615(3) -0.191(3) 0.6026(17) 0.052(13) Uiso 1 1 d . . .
H22 H 0.730(3) -0.203(3) 0.5758(15) 0.038(11) Uiso 1 1 d . . .
H23 H 0.737(3) -0.164(3) 0.5005(14) 0.037(11) Uiso 1 1 d . . .
H24 H 0.5353(19) -0.229(2) 0.3838(11) 0.010(7) Uiso 1 1 d . . .
H25 H 0.411(2) -0.249(3) 0.3416(15) 0.036(11) Uiso 1 1 d . . .
H26 H 0.326(3) -0.134(3) 0.3121(16) 0.045(12) Uiso 1 1 d . . .
H27 H 0.379(3) 0.006(3) 0.3319(15) 0.043(12) Uiso 1 1 d . . .
H28 H 0.505(2) 0.026(3) 0.3744(14) 0.038(11) Uiso 1 1 d . . .
H29 H 0.990(2) -0.080(3) 0.3823(16) 0.035(11) Uiso 1 1 d . . .
H30 H 1.103(3) -0.129(3) 0.4296(17) 0.057(14) Uiso 1 1 d . . .
H31 H 1.099(2) -0.162(2) 0.5096(14) 0.029(10) Uiso 1 1 d . . .
H32 H 0.988(2) -0.135(3) 0.5371(15) 0.036(11) Uiso 1 1 d . . .
H33 H 0.873(2) -0.085(2) 0.4878(13) 0.027(10) Uiso 1 1 d . . .
H34 H 0.905(3) 0.091(3) 0.3528(16) 0.043(12) Uiso 1 1 d . . .
H35 H 0.934(2) 0.125(3) 0.2814(15) 0.042(12) Uiso 1 1 d . . .
H36 H 0.901(2) 0.033(2) 0.2182(15) 0.031(10) Uiso 1 1 d . . .
H37 H 0.841(2) -0.099(2) 0.2215(13) 0.023(9) Uiso 1 1 d . . .
H38 H 0.806(2) -0.136(2) 0.2966(13) 0.027(10) Uiso 1 1 d . . .
H39 H 0.529(2) -0.207(3) 0.0901(15) 0.040(11) Uiso 1 1 d . . .
H40 H 0.658(3) -0.145(3) 0.1146(15) 0.044(12) Uiso 1 1 d . . .
H41 H 0.732(2) -0.022(3) 0.1545(14) 0.034(11) Uiso 1 1 d . . .
H42 H 0.736(3) 0.110(3) 0.1857(14) 0.035(11) Uiso 1 1 d . . .
H43 H 0.670(3) 0.246(3) 0.2051(14) 0.036(11) Uiso 1 1 d . . .
H44 H 0.545(2) 0.320(3) 0.1980(15) 0.043(12) Uiso 1 1 d . . .
H45 H 0.342(3) -0.113(3) 0.0961(16) 0.053(13) Uiso 1 1 d . . .
H46 H 0.377(3) -0.172(3) 0.0619(17) 0.048(13) Uiso 1 1 d . . .
H47 H 0.382(2) -0.195(3) 0.1139(15) 0.037(11) Uiso 1 1 d . . .
H48 H 0.391(3) 0.292(4) 0.187(2) 0.075(17) Uiso 1 1 d . . .
H49 H 0.406(3) 0.322(4) 0.141(2) 0.077(17) Uiso 1 1 d . . .
H50 H 0.362(3) 0.239(3) 0.1419(17) 0.051(13) Uiso 1 1 d . . .
H51 H 0.152(2) 0.067(2) 0.1431(13) 0.026(10) Uiso 1 1 d . . .
H52 H 0.193(2) 0.146(2) 0.1272(12) 0.023(9) Uiso 1 1 d . . .
H53 H 0.186(2) -0.002(3) 0.0726(14) 0.039(11) Uiso 1 1 d . . .
H54 H 0.112(2) 0.059(2) 0.0638(13) 0.025(9) Uiso 1 1 d . . .
H55 H 0.180(2) 0.109(2) 0.0094(14) 0.025(9) Uiso 1 1 d . . .
H56 H 0.206(2) 0.172(3) 0.0498(14) 0.031(10) Uiso 1 1 d . . .
H57 H 0.376(2) -0.098(2) 0.2103(12) 0.019(9) Uiso 1 1 d . . .
H58 H 0.350(2) -0.238(2) 0.2322(14) 0.030(10) Uiso 1 1 d . . .
H59 H 0.223(2) -0.292(3) 0.2118(14) 0.034(11) Uiso 1 1 d . . .
H60 H 0.117(2) -0.212(2) 0.1684(13) 0.027(10) Uiso 1 1 d . . .
H61 H 0.145(2) -0.076(2) 0.1497(12) 0.014(8) Uiso 1 1 d . . .
H62 H 0.177(2) 0.051(2) 0.2290(13) 0.026(9) Uiso 1 1 d . . .
H63 H 0.178(3) 0.134(3) 0.2943(15) 0.037(11) Uiso 1 1 d . . .
H65 H 0.399(2) 0.217(2) 0.2995(13) 0.025(9) Uiso 1 1 d . . .
H66 H 0.397(2) 0.139(2) 0.2297(13) 0.020(9) Uiso 1 1 d . . .
H67 H 0.439(2) 0.006(2) 0.0163(12) 0.019(9) Uiso 1 1 d . . .
H68 H 0.451(3) -0.104(3) -0.0349(16) 0.048(13) Uiso 1 1 d . . .
H69 H 0.341(2) -0.182(3) -0.0719(14) 0.032(10) Uiso 1 1 d . . .
H70 H 0.221(2) -0.143(3) -0.0605(15) 0.036(11) Uiso 1 1 d . . .
H71 H 0.201(3) -0.025(3) -0.0135(15) 0.040(11) Uiso 1 1 d . . .
H72 H 0.254(3) 0.184(3) -0.0407(15) 0.044(12) Uiso 1 1 d . . .
H73 H 0.294(2) 0.306(2) -0.0792(14) 0.033(10) Uiso 1 1 d . . .
H74 H 0.415(2) 0.377(3) -0.0427(15) 0.040(11) Uiso 1 1 d . . .
H75 H 0.488(2) 0.323(3) 0.0296(14) 0.031(10) Uiso 1 1 d . . .
H76 H 0.450(2) 0.208(2) 0.0664(14) 0.027(10) Uiso 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 0.0000 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'
F F 0.0171 0.0103 '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
N2 Cu1 N1 81.33(10) . . ?
N2 Cu1 P2 128.24(8) . . ?
N1 Cu1 P2 119.74(8) . . ?
N2 Cu1 P1 116.60(7) . . ?
N1 Cu1 P1 101.08(8) . . ?
P2 Cu1 P1 105.42(3) . . ?
N4 Cu2 N3 81.83(11) . . ?
N4 Cu2 P3 119.81(8) . . ?
N3 Cu2 P3 121.61(8) . . ?
N4 Cu2 P4 116.93(8) . . ?
N3 Cu2 P4 110.50(8) . . ?
P3 Cu2 P4 105.31(3) . . ?
C18 P1 C24 102.44(15) . . ?
C18 P1 C15 102.21(16) . . ?
C24 P1 C15 104.84(16) . . ?
C18 P1 Cu1 123.48(11) . . ?
C24 P1 Cu1 112.10(11) . . ?
C15 P1 Cu1 109.93(12) . . ?
C36 P2 C30 103.51(15) . . ?
C36 P2 C17 101.70(15) . . ?
C30 P2 C17 104.18(15) . . ?
C36 P2 Cu1 116.15(11) . . ?
C30 P2 Cu1 118.15(10) . . ?
C17 P2 Cu1 111.25(11) . . ?
C59 P3 C65 100.84(14) . . ?
C59 P3 C56 104.34(15) . . ?
C65 P3 C56 101.24(15) . . ?
C59 P3 Cu2 118.16(10) . . ?
C65 P3 Cu2 121.17(11) . . ?
C56 P3 Cu2 108.74(11) . . ?
C71 P4 C77 102.74(15) . . ?
C71 P4 C58 104.83(16) . . ?
C77 P4 C58 102.73(15) . . ?
C71 P4 Cu2 113.47(11) . . ?
C77 P4 Cu2 119.27(11) . . ?
C58 P4 Cu2 112.22(11) . . ?
F3 P5 F1 90.08(14) . . ?
F3 P5 F5 179.42(14) . . ?
F1 P5 F5 89.38(13) . . ?
F3 P5 F2 89.83(14) . . ?
F1 P5 F2 179.27(15) . . ?
F5 P5 F2 90.71(14) . . ?
F3 P5 F4 89.40(13) . . ?
F1 P5 F4 90.28(13) . . ?
F5 P5 F4 90.38(13) . . ?
F2 P5 F4 90.44(14) . . ?
F3 P5 F6 90.34(13) . . ?
F1 P5 F6 89.52(14) . . ?
F5 P5 F6 89.87(12) . . ?
F2 P5 F6 89.75(14) . . ?
F4 P5 F6 179.68(15) . . ?
F9 P6 F7 90.7(2) . . ?
F9 P6 F8 91.0(2) . . ?
F7 P6 F8 178.2(2) . . ?
F9 P6 F12 89.43(18) . . ?
F7 P6 F12 91.13(14) . . ?
F8 P6 F12 88.80(14) . . ?
F9 P6 F11 179.1(2) . . ?
F7 P6 F11 90.02(17) . . ?
F8 P6 F11 88.20(18) . . ?
F12 P6 F11 90.16(15) . . ?
F9 P6 F10 91.61(18) . . ?
F7 P6 F10 89.11(14) . . ?
F8 P6 F10 90.93(14) . . ?
F12 P6 F10 178.93(17) . . ?
F11 P6 F10 88.80(16) . . ?
C1 N1 C11 118.5(3) . . ?
C1 N1 Cu1 130.0(2) . . ?
C11 N1 Cu1 110.6(2) . . ?
C10 N2 C12 119.0(3) . . ?
C10 N2 Cu1 129.6(2) . . ?
C12 N2 Cu1 111.0(2) . . ?
C42 N3 C52 118.7(3) . . ?
C42 N3 Cu2 129.9(2) . . ?
C52 N3 Cu2 110.9(2) . . ?
C51 N4 C53 118.7(3) . . ?
C51 N4 Cu2 130.1(2) . . ?
C53 N4 Cu2 111.2(2) . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 C13 119.1(3) . . ?
C2 C1 C13 119.6(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H1 122(2) . . ?
C1 C2 H1 118(2) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H2 117(2) . . ?
C4 C3 H2 122(2) . . ?
C3 C4 C11 116.7(3) . . ?
C3 C4 C5 123.7(3) . . ?
C11 C4 C5 119.6(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H3 124(2) . . ?
C4 C5 H3 115(2) . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H4 119(2) . . ?
C7 C6 H4 119(2) . . ?
C8 C7 C12 117.8(3) . . ?
C8 C7 C6 123.1(3) . . ?
C12 C7 C6 119.1(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H5 123(2) . . ?
C7 C8 H5 118(2) . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H6 122(2) . . ?
C10 C9 H6 117(2) . . ?
N2 C10 C9 120.8(3) . . ?
N2 C10 C14 118.4(3) . . ?
C9 C10 C14 120.7(3) . . ?
N1 C11 C4 123.2(3) . . ?
N1 C11 C12 117.3(3) . . ?
C4 C11 C12 119.4(3) . . ?
N2 C12 C7 122.4(3) . . ?
N2 C12 C11 118.1(3) . . ?
C7 C12 C11 119.5(3) . . ?
C1 C13 H7 111(4) . . ?
C1 C13 H8 111(3) . . ?
H7 C13 H8 110(5) . . ?
C1 C13 H9 113(3) . . ?
H7 C13 H9 105(4) . . ?
H8 C13 H9 107(4) . . ?
C10 C14 H10 114(3) . . ?
C10 C14 H11 114(4) . . ?
H10 C14 H11 110(5) . . ?
C10 C14 H12 111(3) . . ?
H10 C14 H12 95(4) . . ?
H11 C14 H12 110(5) . . ?
C16 C15 P1 114.3(2) . . ?
C16 C15 H13 109(2) . . ?
P1 C15 H13 108(2) . . ?
C16 C15 H14 108(2) . . ?
P1 C15 H14 108(2) . . ?
H13 C15 H14 110(3) . . ?
C17 C16 C15 114.4(3) . . ?
C17 C16 H15 111(2) . . ?
C15 C16 H15 107(2) . . ?
C17 C16 H16 108.6(19) . . ?
C15 C16 H16 105.1(19) . . ?
H15 C16 H16 111(3) . . ?
C16 C17 P2 117.3(2) . . ?
C16 C17 H17 112(2) . . ?
P2 C17 H17 107(2) . . ?
C16 C17 H18 105(2) . . ?
P2 C17 H18 105(2) . . ?
H17 C17 H18 110(3) . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 P1 120.4(3) . . ?
C19 C18 P1 121.3(3) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 120(3) . . ?
C18 C19 H19 120(3) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 118(3) . . ?
C19 C20 H20 121(3) . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 126(3) . . ?
C22 C21 H21 114(3) . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 124(3) . . ?
C23 C22 H22 116(3) . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 122(3) . . ?
C18 C23 H23 117(3) . . ?
C25 C24 C29 118.2(3) . . ?
C25 C24 P1 116.9(3) . . ?
C29 C24 P1 124.8(3) . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H24 121(2) . . ?
C26 C25 H24 118(2) . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H25 122(3) . . ?
C25 C26 H25 118(3) . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H26 120(3) . . ?
C26 C27 H26 120(3) . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H27 124(3) . . ?
C29 C28 H27 116(3) . . ?
C24 C29 C28 120.6(4) . . ?
C24 C29 H28 118(3) . . ?
C28 C29 H28 122(3) . . ?
C31 C30 C35 118.0(3) . . ?
C31 C30 P2 122.9(3) . . ?
C35 C30 P2 118.9(3) . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H29 123(3) . . ?
C32 C31 H29 116(3) . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H30 121(3) . . ?
C31 C32 H30 118(3) . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H31 121(2) . . ?
C34 C33 H31 119(2) . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H32 119(3) . . ?
C35 C34 H32 122(3) . . ?
C34 C35 C30 121.0(3) . . ?
C34 C35 H33 119(2) . . ?
C30 C35 H33 120(2) . . ?
C37 C36 C41 118.7(3) . . ?
C37 C36 P2 122.3(3) . . ?
C41 C36 P2 119.1(2) . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H34 118(3) . . ?
C36 C37 H34 122(3) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H35 122(3) . . ?
C37 C38 H35 118(3) . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H36 118(3) . . ?
C40 C39 H36 122(3) . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H37 116(2) . . ?
C41 C40 H37 124(2) . . ?
C40 C41 C36 120.5(3) . . ?
C40 C41 H38 120(2) . . ?
C36 C41 H38 119(2) . . ?
N3 C42 C43 121.0(3) . . ?
N3 C42 C54 119.0(3) . . ?
C43 C42 C54 120.0(3) . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H39 122(3) . . ?
C42 C43 H39 117(3) . . ?
C43 C44 C45 119.4(3) . . ?
C43 C44 H40 124(2) . . ?
C45 C44 H40 116(2) . . ?
C52 C45 C44 117.1(3) . . ?
C52 C45 C46 119.4(4) . . ?
C44 C45 C46 123.4(3) . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H41 124(3) . . ?
C45 C46 H41 115(3) . . ?
C46 C47 C48 121.2(4) . . ?
C46 C47 H42 117(3) . . ?
C48 C47 H42 122(3) . . ?
C53 C48 C49 117.1(3) . . ?
C53 C48 C47 119.2(4) . . ?
C49 C48 C47 123.6(4) . . ?
C50 C49 C48 119.8(4) . . ?
C50 C49 H43 124(3) . . ?
C48 C49 H43 116(3) . . ?
C49 C50 C51 120.4(4) . . ?
C49 C50 H44 125(3) . . ?
C51 C50 H44 115(3) . . ?
N4 C51 C50 121.3(3) . . ?
N4 C51 C55 118.6(3) . . ?
C50 C51 C55 120.1(3) . . ?
N3 C52 C45 122.8(3) . . ?
N3 C52 C53 118.1(3) . . ?
C45 C52 C53 119.1(3) . . ?
N4 C53 C48 122.6(3) . . ?
N4 C53 C52 117.6(3) . . ?
C48 C53 C52 119.8(3) . . ?
C42 C54 H45 113(3) . . ?
C42 C54 H46 111(3) . . ?
H45 C54 H46 109(4) . . ?
C42 C54 H47 110(3) . . ?
H45 C54 H47 103(4) . . ?
H46 C54 H47 111(4) . . ?
C51 C55 H48 112(3) . . ?
C51 C55 H49 108(3) . . ?
H48 C55 H49 107(5) . . ?
C51 C55 H50 108(3) . . ?
H48 C55 H50 114(4) . . ?
H49 C55 H50 108(4) . . ?
C57 C56 P3 114.9(2) . . ?
C57 C56 H51 114(2) . . ?
P3 C56 H51 105(2) . . ?
C57 C56 H52 106(2) . . ?
P3 C56 H52 107(2) . . ?
H51 C56 H52 109(3) . . ?
C58 C57 C56 114.2(3) . . ?
C58 C57 H53 111(2) . . ?
C56 C57 H53 108(3) . . ?
C58 C57 H54 109(2) . . ?
C56 C57 H54 106(2) . . ?
H53 C57 H54 109(3) . . ?
C57 C58 P4 114.5(2) . . ?
C57 C58 H55 110(2) . . ?
P4 C58 H55 111(2) . . ?
C57 C58 H56 111(2) . . ?
P4 C58 H56 105(2) . . ?
H55 C58 H56 104(3) . . ?
C64 C59 C60 118.7(3) . . ?
C64 C59 P3 123.9(2) . . ?
C60 C59 P3 117.3(2) . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H57 119(2) . . ?
C59 C60 H57 120(2) . . ?
C62 C61 C60 119.3(3) . . ?
C62 C61 H58 119(2) . . ?
C60 C61 H58 122(2) . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H59 118(3) . . ?
C61 C62 H59 122(3) . . ?
C62 C63 C64 120.0(3) . . ?
C62 C63 H60 123(2) . . ?
C64 C63 H60 116(2) . . ?
C59 C64 C63 120.7(3) . . ?
C59 C64 H61 121(2) . . ?
C63 C64 H61 118(2) . . ?
C70 C65 C66 118.7(3) . . ?
C70 C65 P3 120.4(3) . . ?
C66 C65 P3 120.9(3) . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H62 119(2) . . ?
C65 C66 H62 120(2) . . ?
C68 C67 C66 119.9(4) . . ?
C68 C67 H63 123(3) . . ?
C66 C67 H63 118(3) . . ?
C69 C68 C67 120.8(3) . . ?
C69 C68 H64 119.6 . . ?
C67 C68 H64 119.6 . . ?
C68 C69 C70 119.1(3) . . ?
C68 C69 H65 120(2) . . ?
C70 C69 H65 121(2) . . ?
C65 C70 C69 121.1(3) . . ?
C65 C70 H66 119(2) . . ?
C69 C70 H66 120(2) . . ?
C76 C71 C72 118.7(3) . . ?
C76 C71 P4 124.1(3) . . ?
C72 C71 P4 117.1(3) . . ?
C73 C72 C71 120.8(4) . . ?
C73 C72 H67 118(2) . . ?
C71 C72 H67 121(2) . . ?
C74 C73 C72 120.0(4) . . ?
C74 C73 H68 119(3) . . ?
C72 C73 H68 121(3) . . ?
C73 C74 C75 119.7(3) . . ?
C73 C74 H69 122(2) . . ?
C75 C74 H69 119(2) . . ?
C74 C75 C76 120.7(4) . . ?
C74 C75 H70 119(3) . . ?
C76 C75 H70 121(3) . . ?
C75 C76 C71 120.1(3) . . ?
C75 C76 H71 122(2) . . ?
C71 C76 H71 118(2) . . ?
C82 C77 C78 119.3(3) . . ?
C82 C77 P4 118.7(3) . . ?
C78 C77 P4 122.0(3) . . ?
C79 C78 C77 120.0(4) . . ?
C79 C78 H72 123(3) . . ?
C77 C78 H72 117(3) . . ?
C78 C79 C80 120.6(4) . . ?
C78 C79 H73 117(2) . . ?
C80 C79 H73 122(2) . . ?
C81 C80 C79 119.9(3) . . ?
C81 C80 H74 119(3) . . ?
C79 C80 H74 121(3) . . ?
C80 C81 C82 120.2(4) . . ?
C80 C81 H75 124(3) . . ?
C82 C81 H75 116(3) . . ?
C77 C82 C81 120.0(4) . . ?
C77 C82 H76 122(2) . . ?
C81 C82 H76 118(2) . . ?
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 N2 2.071(3) . ?
Cu1 N1 2.097(3) . ?
Cu1 P2 2.2273(9) . ?
Cu1 P1 2.2605(9) . ?
Cu2 N4 2.073(3) . ?
Cu2 N3 2.075(3) . ?
Cu2 P3 2.2362(9) . ?
Cu2 P4 2.2620(9) . ?
P1 C18 1.821(3) . ?
P1 C24 1.826(3) . ?
P1 C15 1.840(3) . ?
P2 C36 1.823(3) . ?
P2 C30 1.827(3) . ?
P2 C17 1.854(3) . ?
P3 C59 1.823(3) . ?
P3 C65 1.825(3) . ?
P3 C56 1.849(3) . ?
P4 C71 1.829(3) . ?
P4 C77 1.831(3) . ?
P4 C58 1.839(3) . ?
P5 F3 1.594(2) . ?
P5 F1 1.595(2) . ?
P5 F5 1.595(2) . ?
P5 F2 1.595(2) . ?
P5 F4 1.597(2) . ?
P5 F6 1.605(2) . ?
P6 F9 1.566(3) . ?
P6 F7 1.574(3) . ?
P6 F8 1.586(3) . ?
P6 F12 1.591(2) . ?
P6 F11 1.593(3) . ?
P6 F10 1.599(2) . ?
N1 C1 1.332(4) . ?
N1 C11 1.365(4) . ?
N2 C10 1.337(4) . ?
N2 C12 1.364(4) . ?
N3 C42 1.340(4) . ?
N3 C52 1.368(4) . ?
N4 C51 1.336(4) . ?
N4 C53 1.371(4) . ?
C1 C2 1.418(5) . ?
C1 C13 1.491(5) . ?
C2 C3 1.361(5) . ?
C2 H1 0.93(4) . ?
C3 C4 1.400(5) . ?
C3 H2 0.94(4) . ?
C4 C11 1.411(5) . ?
C4 C5 1.431(5) . ?
C5 C6 1.344(6) . ?
C5 H3 1.04(4) . ?
C6 C7 1.440(5) . ?
C6 H4 0.92(4) . ?
C7 C8 1.403(5) . ?
C7 C12 1.406(5) . ?
C8 C9 1.366(5) . ?
C8 H5 0.93(4) . ?
C9 C10 1.405(5) . ?
C9 H6 0.97(4) . ?
C10 C14 1.492(5) . ?
C11 C12 1.447(5) . ?
C13 H7 0.87(6) . ?
C13 H8 0.90(5) . ?
C13 H9 0.98(5) . ?
C14 H10 0.93(5) . ?
C14 H11 0.89(7) . ?
C14 H12 0.91(6) . ?
C15 C16 1.543(5) . ?
C15 H13 0.98(4) . ?
C15 H14 0.92(4) . ?
C16 C17 1.538(5) . ?
C16 H15 0.99(4) . ?
C16 H16 1.02(3) . ?
C17 H17 1.01(4) . ?
C17 H18 0.98(4) . ?
C18 C23 1.395(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.390(5) . ?
C19 H19 0.94(4) . ?
C20 C21 1.379(5) . ?
C20 H20 0.88(4) . ?
C21 C22 1.381(6) . ?
C21 H21 0.97(5) . ?
C22 C23 1.388(5) . ?
C22 H22 0.91(4) . ?
C23 H23 0.91(4) . ?
C24 C25 1.383(5) . ?
C24 C29 1.387(5) . ?
C25 C26 1.391(5) . ?
C25 H24 0.93(3) . ?
C26 C27 1.379(6) . ?
C26 H25 0.88(4) . ?
C27 C28 1.378(6) . ?
C27 H26 0.96(4) . ?
C28 C29 1.395(5) . ?
C28 H27 0.89(4) . ?
C29 H28 0.92(4) . ?
C30 C31 1.379(5) . ?
C30 C35 1.406(5) . ?
C31 C32 1.391(5) . ?
C31 H29 0.88(4) . ?
C32 C33 1.375(5) . ?
C32 H30 0.99(5) . ?
C33 C34 1.384(5) . ?
C33 H31 0.93(4) . ?
C34 C35 1.387(5) . ?
C34 H32 0.89(4) . ?
C35 H33 0.93(4) . ?
C36 C37 1.390(5) . ?
C36 C41 1.397(5) . ?
C37 C38 1.388(5) . ?
C37 H34 0.96(4) . ?
C38 C39 1.379(5) . ?
C38 H35 0.93(4) . ?
C39 C40 1.381(5) . ?
C39 H36 0.89(4) . ?
C40 C41 1.385(5) . ?
C40 H37 0.99(4) . ?
C41 H38 0.96(4) . ?
C42 C43 1.412(5) . ?
C42 C54 1.499(5) . ?
C43 C44 1.355(6) . ?
C43 H39 0.90(4) . ?
C44 C45 1.414(5) . ?
C44 H40 0.99(4) . ?
C45 C52 1.411(5) . ?
C45 C46 1.431(5) . ?
C46 C47 1.343(6) . ?
C46 H41 0.89(4) . ?
C47 C48 1.428(6) . ?
C47 H42 0.83(4) . ?
C48 C53 1.408(5) . ?
C48 C49 1.411(6) . ?
C49 C50 1.356(6) . ?
C49 H43 0.93(4) . ?
C50 C51 1.413(5) . ?
C50 H44 0.91(4) . ?
C51 C55 1.494(5) . ?
C52 C53 1.434(5) . ?
C54 H45 0.98(5) . ?
C54 H46 0.93(5) . ?
C54 H47 0.92(4) . ?
C55 H48 0.92(6) . ?
C55 H49 0.93(6) . ?
C55 H50 0.92(5) . ?
C56 C57 1.538(5) . ?
C56 H51 0.90(4) . ?
C56 H52 0.97(4) . ?
C57 C58 1.530(5) . ?
C57 H53 0.94(4) . ?
C57 H54 0.98(4) . ?
C58 H55 0.97(4) . ?
C58 H56 0.94(4) . ?
C59 C64 1.381(5) . ?
C59 C60 1.392(5) . ?
C60 C61 1.389(5) . ?
C60 H57 0.96(4) . ?
C61 C62 1.385(5) . ?
C61 H58 0.91(4) . ?
C62 C63 1.379(5) . ?
C62 H59 0.88(4) . ?
C63 C64 1.389(5) . ?
C63 H60 0.98(4) . ?
C64 H61 0.86(3) . ?
C65 C70 1.387(5) . ?
C65 C66 1.400(5) . ?
C66 C67 1.390(5) . ?
C66 H62 0.95(4) . ?
C67 C68 1.385(5) . ?
C67 H63 0.88(4) . ?
C68 C69 1.376(5) . ?
C68 H64 0.9500 . ?
C69 C70 1.398(5) . ?
C69 H65 0.94(4) . ?
C70 H66 0.91(4) . ?
C71 C76 1.390(5) . ?
C71 C72 1.392(5) . ?
C72 C73 1.386(5) . ?
C72 H67 0.92(4) . ?
C73 C74 1.379(6) . ?
C73 H68 0.91(5) . ?
C74 C75 1.381(6) . ?
C74 H69 0.91(4) . ?
C75 C76 1.388(5) . ?
C75 H70 0.87(4) . ?
C76 H71 0.97(4) . ?
C77 C82 1.391(5) . ?
C77 C78 1.394(5) . ?
C78 C79 1.381(5) . ?
C78 H72 0.96(4) . ?
C79 C80 1.383(6) . ?
C79 H73 0.98(4) . ?
C80 C81 1.374(6) . ?
C80 H74 0.94(4) . ?
C81 C82 1.396(5) . ?
C81 H75 0.89(4) . ?
C82 H76 0.94(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
N2 Cu1 P1 C18 45.93(15) . . . . ?
N1 Cu1 P1 C18 131.70(15) . . . . ?
P2 Cu1 P1 C18 -102.96(13) . . . . ?
N2 Cu1 P1 C24 -77.24(14) . . . . ?
N1 Cu1 P1 C24 8.53(14) . . . . ?
P2 Cu1 P1 C24 133.86(12) . . . . ?
N2 Cu1 P1 C15 166.57(15) . . . . ?
N1 Cu1 P1 C15 -107.66(15) . . . . ?
P2 Cu1 P1 C15 17.67(13) . . . . ?
N2 Cu1 P2 C36 87.38(15) . . . . ?
N1 Cu1 P2 C36 -15.87(15) . . . . ?
P1 Cu1 P2 C36 -128.65(12) . . . . ?
N2 Cu1 P2 C30 -36.53(16) . . . . ?
N1 Cu1 P2 C30 -139.78(14) . . . . ?
P1 Cu1 P2 C30 107.44(12) . . . . ?
N2 Cu1 P2 C17 -156.94(15) . . . . ?
N1 Cu1 P2 C17 99.82(15) . . . . ?
P1 Cu1 P2 C17 -12.97(13) . . . . ?
N4 Cu2 P3 C59 -123.38(15) . . . . ?
N3 Cu2 P3 C59 -24.15(15) . . . . ?
P4 Cu2 P3 C59 102.35(12) . . . . ?
N4 Cu2 P3 C65 1.58(15) . . . . ?
N3 Cu2 P3 C65 100.81(15) . . . . ?
P4 Cu2 P3 C65 -132.68(12) . . . . ?
N4 Cu2 P3 C56 118.06(15) . . . . ?
N3 Cu2 P3 C56 -142.71(15) . . . . ?
P4 Cu2 P3 C56 -16.21(12) . . . . ?
N4 Cu2 P4 C71 118.00(14) . . . . ?
N3 Cu2 P4 C71 26.87(14) . . . . ?
P3 Cu2 P4 C71 -106.18(12) . . . . ?
N4 Cu2 P4 C77 -3.27(15) . . . . ?
N3 Cu2 P4 C77 -94.40(14) . . . . ?
P3 Cu2 P4 C77 132.56(12) . . . . ?
N4 Cu2 P4 C58 -123.39(15) . . . . ?
N3 Cu2 P4 C58 145.48(15) . . . . ?
P3 Cu2 P4 C58 12.43(13) . . . . ?
N2 Cu1 N1 C1 179.4(3) . . . . ?
P2 Cu1 N1 C1 -51.3(3) . . . . ?
P1 Cu1 N1 C1 63.8(3) . . . . ?
N2 Cu1 N1 C11 10.8(2) . . . . ?
P2 Cu1 N1 C11 140.15(18) . . . . ?
P1 Cu1 N1 C11 -104.8(2) . . . . ?
N1 Cu1 N2 C10 176.7(3) . . . . ?
P2 Cu1 N2 C10 55.4(3) . . . . ?
P1 Cu1 N2 C10 -85.2(3) . . . . ?
N1 Cu1 N2 C12 -10.9(2) . . . . ?
P2 Cu1 N2 C12 -132.10(18) . . . . ?
P1 Cu1 N2 C12 87.3(2) . . . . ?
N4 Cu2 N3 C42 -175.6(3) . . . . ?
P3 Cu2 N3 C42 64.3(3) . . . . ?
P4 Cu2 N3 C42 -59.8(3) . . . . ?
N4 Cu2 N3 C52 -4.4(2) . . . . ?
P3 Cu2 N3 C52 -124.47(19) . . . . ?
P4 Cu2 N3 C52 111.40(19) . . . . ?
N3 Cu2 N4 C51 -179.3(3) . . . . ?
P3 Cu2 N4 C51 -57.4(3) . . . . ?
P4 Cu2 N4 C51 71.8(3) . . . . ?
N3 Cu2 N4 C53 1.5(2) . . . . ?
P3 Cu2 N4 C53 123.41(19) . . . . ?
P4 Cu2 N4 C53 -107.4(2) . . . . ?
C11 N1 C1 C2 -0.9(5) . . . . ?
Cu1 N1 C1 C2 -168.7(2) . . . . ?
C11 N1 C1 C13 179.1(3) . . . . ?
Cu1 N1 C1 C13 11.3(5) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
C13 C1 C2 C3 -178.6(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C2 C3 C4 C11 0.3(5) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
C11 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C8 -178.0(4) . . . . ?
C5 C6 C7 C12 2.0(5) . . . . ?
C12 C7 C8 C9 -0.6(5) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C12 N2 C10 C9 -0.9(5) . . . . ?
Cu1 N2 C10 C9 171.0(2) . . . . ?
C12 N2 C10 C14 177.4(3) . . . . ?
Cu1 N2 C10 C14 -10.6(5) . . . . ?
C8 C9 C10 N2 -0.9(5) . . . . ?
C8 C9 C10 C14 -179.2(4) . . . . ?
C1 N1 C11 C4 0.1(5) . . . . ?
Cu1 N1 C11 C4 170.2(3) . . . . ?
C1 N1 C11 C12 -179.2(3) . . . . ?
Cu1 N1 C11 C12 -9.1(3) . . . . ?
C3 C4 C11 N1 0.2(5) . . . . ?
C5 C4 C11 N1 -179.7(3) . . . . ?
C3 C4 C11 C12 179.5(3) . . . . ?
C5 C4 C11 C12 -0.4(5) . . . . ?
C10 N2 C12 C7 2.0(5) . . . . ?
Cu1 N2 C12 C7 -171.4(2) . . . . ?
C10 N2 C12 C11 -177.2(3) . . . . ?
Cu1 N2 C12 C11 9.4(3) . . . . ?
C8 C7 C12 N2 -1.2(5) . . . . ?
C6 C7 C12 N2 178.7(3) . . . . ?
C8 C7 C12 C11 178.0(3) . . . . ?
C6 C7 C12 C11 -2.1(5) . . . . ?
N1 C11 C12 N2 -0.1(4) . . . . ?
C4 C11 C12 N2 -179.4(3) . . . . ?
N1 C11 C12 C7 -179.4(3) . . . . ?
C4 C11 C12 C7 1.3(5) . . . . ?
C18 P1 C15 C16 84.8(3) . . . . ?
C24 P1 C15 C16 -168.6(3) . . . . ?
Cu1 P1 C15 C16 -47.9(3) . . . . ?
P1 C15 C16 C17 81.0(3) . . . . ?
C15 C16 C17 P2 -74.9(3) . . . . ?
C36 P2 C17 C16 162.0(3) . . . . ?
C30 P2 C17 C16 -90.6(3) . . . . ?
Cu1 P2 C17 C16 37.7(3) . . . . ?
C24 P1 C18 C23 155.3(3) . . . . ?
C15 P1 C18 C23 -96.3(3) . . . . ?
Cu1 P1 C18 C23 27.9(3) . . . . ?
C24 P1 C18 C19 -26.3(3) . . . . ?
C15 P1 C18 C19 82.2(3) . . . . ?
Cu1 P1 C18 C19 -153.7(2) . . . . ?
C23 C18 C19 C20 -1.9(5) . . . . ?
P1 C18 C19 C20 179.6(3) . . . . ?
C18 C19 C20 C21 2.3(6) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C18 0.2(6) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
P1 C18 C23 C22 179.2(3) . . . . ?
C18 P1 C24 C25 -74.7(3) . . . . ?
C15 P1 C24 C25 178.9(3) . . . . ?
Cu1 P1 C24 C25 59.7(3) . . . . ?
C18 P1 C24 C29 108.1(3) . . . . ?
C15 P1 C24 C29 1.7(3) . . . . ?
Cu1 P1 C24 C29 -117.5(3) . . . . ?
C29 C24 C25 C26 -1.4(5) . . . . ?
P1 C24 C25 C26 -178.8(3) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C25 C24 C29 C28 0.6(5) . . . . ?
P1 C24 C29 C28 177.8(3) . . . . ?
C27 C28 C29 C24 0.0(6) . . . . ?
C36 P2 C30 C31 -14.2(3) . . . . ?
C17 P2 C30 C31 -120.2(3) . . . . ?
Cu1 P2 C30 C31 115.8(3) . . . . ?
C36 P2 C30 C35 171.8(3) . . . . ?
C17 P2 C30 C35 65.8(3) . . . . ?
Cu1 P2 C30 C35 -58.2(3) . . . . ?
C35 C30 C31 C32 1.5(5) . . . . ?
P2 C30 C31 C32 -172.6(3) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C31 C32 C33 C34 -2.6(6) . . . . ?
C32 C33 C34 C35 2.2(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C31 C30 C35 C34 -1.9(5) . . . . ?
P2 C30 C35 C34 172.4(3) . . . . ?
C30 P2 C36 C37 -71.1(3) . . . . ?
C17 P2 C36 C37 36.8(3) . . . . ?
Cu1 P2 C36 C37 157.7(3) . . . . ?
C30 P2 C36 C41 109.1(3) . . . . ?
C17 P2 C36 C41 -143.0(3) . . . . ?
Cu1 P2 C36 C41 -22.1(3) . . . . ?
C41 C36 C37 C38 0.6(5) . . . . ?
P2 C36 C37 C38 -179.2(3) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C41 1.1(5) . . . . ?
C39 C40 C41 C36 -1.0(5) . . . . ?
C37 C36 C41 C40 0.1(5) . . . . ?
P2 C36 C41 C40 180.0(3) . . . . ?
C52 N3 C42 C43 -2.6(5) . . . . ?
Cu2 N3 C42 C43 168.0(3) . . . . ?
C52 N3 C42 C54 176.7(3) . . . . ?
Cu2 N3 C42 C54 -12.7(5) . . . . ?
N3 C42 C43 C44 2.5(6) . . . . ?
C54 C42 C43 C44 -176.8(4) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C43 C44 C45 C52 -2.9(5) . . . . ?
C43 C44 C45 C46 176.9(4) . . . . ?
C52 C45 C46 C47 0.1(6) . . . . ?
C44 C45 C46 C47 -179.6(4) . . . . ?
C45 C46 C47 C48 -3.4(6) . . . . ?
C46 C47 C48 C53 2.3(6) . . . . ?
C46 C47 C48 C49 -176.4(4) . . . . ?
C53 C48 C49 C50 -3.1(5) . . . . ?
C47 C48 C49 C50 175.6(4) . . . . ?
C48 C49 C50 C51 1.0(6) . . . . ?
C53 N4 C51 C50 -2.9(5) . . . . ?
Cu2 N4 C51 C50 178.0(3) . . . . ?
C53 N4 C51 C55 175.5(3) . . . . ?
Cu2 N4 C51 C55 -3.7(5) . . . . ?
C49 C50 C51 N4 2.1(6) . . . . ?
C49 C50 C51 C55 -176.2(4) . . . . ?
C42 N3 C52 C45 0.0(5) . . . . ?
Cu2 N3 C52 C45 -172.4(3) . . . . ?
C42 N3 C52 C53 178.9(3) . . . . ?
Cu2 N3 C52 C53 6.6(3) . . . . ?
C44 C45 C52 N3 2.8(5) . . . . ?
C46 C45 C52 N3 -177.0(3) . . . . ?
C44 C45 C52 C53 -176.2(3) . . . . ?
C46 C45 C52 C53 4.1(5) . . . . ?
C51 N4 C53 C48 0.6(5) . . . . ?
Cu2 N4 C53 C48 179.9(3) . . . . ?
C51 N4 C53 C52 -177.8(3) . . . . ?
Cu2 N4 C53 C52 1.5(4) . . . . ?
C49 C48 C53 N4 2.4(5) . . . . ?
C47 C48 C53 N4 -176.4(3) . . . . ?
C49 C48 C53 C52 -179.3(3) . . . . ?
C47 C48 C53 C52 1.9(5) . . . . ?
N3 C52 C53 N4 -5.7(4) . . . . ?
C45 C52 C53 N4 173.3(3) . . . . ?
N3 C52 C53 C48 175.9(3) . . . . ?
C45 C52 C53 C48 -5.1(5) . . . . ?
C59 P3 C56 C57 -79.1(3) . . . . ?
C65 P3 C56 C57 176.5(2) . . . . ?
Cu2 P3 C56 C57 47.8(3) . . . . ?
P3 C56 C57 C58 -84.4(3) . . . . ?
C56 C57 C58 P4 76.7(3) . . . . ?
C71 P4 C58 C57 85.8(3) . . . . ?
C77 P4 C58 C57 -167.1(3) . . . . ?
Cu2 P4 C58 C57 -37.8(3) . . . . ?
C65 P3 C59 C64 99.1(3) . . . . ?
C56 P3 C59 C64 -5.6(3) . . . . ?
Cu2 P3 C59 C64 -126.5(3) . . . . ?
C65 P3 C59 C60 -78.3(3) . . . . ?
C56 P3 C59 C60 177.0(3) . . . . ?
Cu2 P3 C59 C60 56.1(3) . . . . ?
C64 C59 C60 C61 -0.8(5) . . . . ?
P3 C59 C60 C61 176.8(3) . . . . ?
C59 C60 C61 C62 0.1(6) . . . . ?
C60 C61 C62 C63 0.9(6) . . . . ?
C61 C62 C63 C64 -1.0(5) . . . . ?
C60 C59 C64 C63 0.6(5) . . . . ?
P3 C59 C64 C63 -176.7(3) . . . . ?
C62 C63 C64 C59 0.3(5) . . . . ?
C59 P3 C65 C70 125.4(3) . . . . ?
C56 P3 C65 C70 -127.4(3) . . . . ?
Cu2 P3 C65 C70 -7.2(3) . . . . ?
C59 P3 C65 C66 -57.0(3) . . . . ?
C56 P3 C65 C66 50.1(3) . . . . ?
Cu2 P3 C65 C66 170.3(2) . . . . ?
C70 C65 C66 C67 4.3(5) . . . . ?
P3 C65 C66 C67 -173.3(3) . . . . ?
C65 C66 C67 C68 -1.0(5) . . . . ?
C66 C67 C68 C69 -2.6(5) . . . . ?
C67 C68 C69 C70 2.7(5) . . . . ?
C66 C65 C70 C69 -4.2(5) . . . . ?
P3 C65 C70 C69 173.4(3) . . . . ?
C68 C69 C70 C65 0.7(5) . . . . ?
C77 P4 C71 C76 -115.4(3) . . . . ?
C58 P4 C71 C76 -8.3(3) . . . . ?
Cu2 P4 C71 C76 114.5(3) . . . . ?
C77 P4 C71 C72 67.8(3) . . . . ?
C58 P4 C71 C72 174.9(3) . . . . ?
Cu2 P4 C71 C72 -62.3(3) . . . . ?
C76 C71 C72 C73 0.0(5) . . . . ?
P4 C71 C72 C73 177.1(3) . . . . ?
C71 C72 C73 C74 -0.9(6) . . . . ?
C72 C73 C74 C75 1.0(6) . . . . ?
C73 C74 C75 C76 -0.3(6) . . . . ?
C74 C75 C76 C71 -0.6(6) . . . . ?
C72 C71 C76 C75 0.7(5) . . . . ?
P4 C71 C76 C75 -176.1(3) . . . . ?
C71 P4 C77 C82 -116.0(3) . . . . ?
C58 P4 C77 C82 135.3(3) . . . . ?
Cu2 P4 C77 C82 10.5(3) . . . . ?
C71 P4 C77 C78 63.9(3) . . . . ?
C58 P4 C77 C78 -44.8(3) . . . . ?
Cu2 P4 C77 C78 -169.6(2) . . . . ?
C82 C77 C78 C79 -0.2(5) . . . . ?
P4 C77 C78 C79 179.9(3) . . . . ?
C77 C78 C79 C80 0.6(6) . . . . ?
C78 C79 C80 C81 -0.4(6) . . . . ?
C79 C80 C81 C82 -0.1(6) . . . . ?
C78 C77 C82 C81 -0.3(5) . . . . ?
P4 C77 C82 C81 179.7(3) . . . . ?
C80 C81 C82 C77 0.4(6) . . . . ?
