#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179348 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/45/4324583.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_4324583
loop_
_publ_author_name
'Peter Haack'
'Christian Limberg'
'Kallol Ray'
'Beatrice Braun'
'Uwe Kuhlmann'
'Peter Hildebrandt'
'Christian Herwig'
_publ_section_title
;
 Dinuclear Copper Complexes Based on Parallel β-Diiminato Binding Sites
 and their Reactions with O2: Evidence for a Cu-O-Cu Entity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2133
_journal_page_last               2142
_journal_paper_doi               10.1021/ic101249k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C97 H98 Cu2 N4 O P2, 6(C7 H8)'
_chemical_formula_sum            'C139 H146 Cu2 N4 O P2'
_chemical_formula_weight         2077.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 127.083(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8182(9)
_cell_length_b                   15.6847(9)
_cell_length_c                   27.1407(9)
_cell_measurement_reflns_used    79870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.88
_cell_volume                     5711.5(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'PLATON, 1990'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON, 1990'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .626
_refine_diff_density_min         -.616
_refine_diff_density_rms         .056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0362
_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)+(0.0486P)²+2.3822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                10542
_reflns_number_total             12053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101249k_si_001_3.cif
_cod_data_source_block           complex2
_cod_database_code               4324583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.283458(13) -0.021838(10) 0.110262(8) 0.01434(6) Uani 1 1 d .
P1 P 0.25140(3) -0.15733(2) 0.092054(17) 0.01604(8) Uani 1 1 d .
O1 O 0.5000 0.27715(9) 0.2500 0.0165(3) Uani 1 2 d S
N1 N 0.29325(9) 0.06753(8) 0.06350(5) 0.0154(2) Uani 1 1 d .
N2 N 0.32279(9) 0.04982(8) 0.18131(5) 0.0152(2) Uani 1 1 d .
C1 C 0.12542(11) -0.18618(9) 0.02529(7) 0.0185(3) Uani 1 1 d .
C2 C 0.04454(12) -0.14043(10) 0.01408(7) 0.0219(3) Uani 1 1 d .
H2 H 0.0558 -0.0955 0.0400 0.026 Uiso 1 1 calc R
C3 C -0.05229(12) -0.16143(11) -0.03530(8) 0.0242(3) Uani 1 1 d .
H3 H -0.1056 -0.1307 -0.0424 0.029 Uiso 1 1 calc R
C4 C -0.06958(12) -0.22820(11) -0.07410(8) 0.0268(3) Uani 1 1 d .
H4 H -0.1344 -0.2420 -0.1074 0.032 Uiso 1 1 calc R
C5 C 0.00978(13) -0.27437(11) -0.06315(8) 0.0293(4) Uani 1 1 d .
H5 H -0.0020 -0.3196 -0.0889 0.035 Uiso 1 1 calc R
C6 C 0.10703(12) -0.25342(10) -0.01377(8) 0.0244(3) Uani 1 1 d .
H6 H 0.1600 -0.2845 -0.0068 0.029 Uiso 1 1 calc R
C7 C 0.33130(11) -0.21233(9) 0.07762(7) 0.0183(3) Uani 1 1 d .
C8 C 0.35384(12) -0.16999(10) 0.04209(8) 0.0236(3) Uani 1 1 d .
H8 H 0.3286 -0.1156 0.0270 0.028 Uiso 1 1 calc R
C9 C 0.41347(13) -0.20848(11) 0.02923(9) 0.0289(4) Uani 1 1 d .
H9 H 0.4283 -0.1798 0.0057 0.035 Uiso 1 1 calc R
C10 C 0.45128(13) -0.28957(11) 0.05134(8) 0.0282(4) Uani 1 1 d .
H10 H 0.4913 -0.3153 0.0426 0.034 Uiso 1 1 calc R
C11 C 0.42951(13) -0.33201(11) 0.08635(8) 0.0278(4) Uani 1 1 d .
H11 H 0.4548 -0.3864 0.1011 0.033 Uiso 1 1 calc R
C12 C 0.36994(12) -0.29391(10) 0.09967(8) 0.0235(3) Uani 1 1 d .
H12 H 0.3557 -0.3229 0.1234 0.028 Uiso 1 1 calc R
C13 C 0.26785(12) -0.21958(10) 0.15433(8) 0.0221(3) Uani 1 1 d .
C14 C 0.35603(14) -0.20638(11) 0.21394(8) 0.0301(4) Uani 1 1 d .
H14 H 0.4032 -0.1678 0.2201 0.036 Uiso 1 1 calc R
C15 C 0.37323(18) -0.25032(13) 0.26365(9) 0.0428(5) Uani 1 1 d .
H15 H 0.4323 -0.2417 0.3030 0.051 Uiso 1 1 calc R
C16 C 0.3033(2) -0.30672(14) 0.25521(11) 0.0505(6) Uani 1 1 d .
H16 H 0.3150 -0.3360 0.2888 0.061 Uiso 1 1 calc R
C17 C 0.2158(2) -0.31988(13) 0.19690(12) 0.0473(6) Uani 1 1 d .
H17 H 0.1685 -0.3576 0.1915 0.057 Uiso 1 1 calc R
C18 C 0.19764(15) -0.27715(11) 0.14590(9) 0.0312(4) Uani 1 1 d .
H18 H 0.1391 -0.2871 0.1066 0.037 Uiso 1 1 calc R
C19 C 0.28775(11) 0.04854(9) 0.01007(7) 0.0157(3) Uani 1 1 d .
C20 C 0.19943(11) 0.01537(9) -0.04339(7) 0.0177(3) Uani 1 1 d .
C21 C 0.19931(12) -0.01008(10) -0.09304(7) 0.0214(3) Uani 1 1 d .
C22 C 0.28526(13) -0.00074(11) -0.08911(8) 0.0244(3) Uani 1 1 d .
H22 H 0.2856 -0.0193 -0.1215 0.029 Uiso 1 1 calc R
C23 C 0.37043(12) 0.03578(11) -0.03755(8) 0.0239(3) Uani 1 1 d .
H23 H 0.4264 0.0440 -0.0363 0.029 Uiso 1 1 calc R
C24 C 0.37217(11) 0.06001(10) 0.01209(7) 0.0196(3) Uani 1 1 d .
H24 H 0.4296 0.0840 0.0469 0.024 Uiso 1 1 calc R
C25 C 0.10609(14) -0.04659(13) -0.15092(8) 0.0312(4) Uani 1 1 d .
H25A H 0.1196 -0.0624 -0.1794 0.047 Uiso 1 1 calc R
H25B H 0.0541 -0.0046 -0.1697 0.047 Uiso 1 1 calc R
H25C H 0.0853 -0.0960 -0.1405 0.047 Uiso 1 1 calc R
C26 C 0.10537(12) 0.00925(11) -0.04880(7) 0.0230(3) Uani 1 1 d .
H26A H 0.0609 0.0544 -0.0748 0.035 Uiso 1 1 calc R
H26B H 0.1210 0.0143 -0.0086 0.035 Uiso 1 1 calc R
H26C H 0.0740 -0.0448 -0.0665 0.035 Uiso 1 1 calc R
C27 C 0.32350(10) 0.14547(9) 0.08625(7) 0.0150(3) Uani 1 1 d .
H27 H 0.3309 0.1830 0.0628 0.018 Uiso 1 1 calc R
C28 C 0.34578(10) 0.17861(9) 0.14148(7) 0.0154(3) Uani 1 1 d .
C29 C 0.34848(10) 0.13081(9) 0.18612(7) 0.0148(3) Uani 1 1 d .
H29 H 0.3704 0.1587 0.2225 0.018 Uiso 1 1 calc R
C30 C 0.34023(11) 0.01121(9) 0.23466(7) 0.0153(3) Uani 1 1 d .
C31 C 0.26185(11) -0.02876(9) 0.23072(7) 0.0165(3) Uani 1 1 d .
C32 C 0.28309(12) -0.07322(10) 0.28230(7) 0.0194(3) Uani 1 1 d .
C33 C 0.38067(12) -0.07663(10) 0.33624(7) 0.0215(3) Uani 1 1 d .
H33 H 0.3948 -0.1074 0.3699 0.026 Uiso 1 1 calc R
C34 C 0.45696(11) -0.03467(10) 0.34028(7) 0.0207(3) Uani 1 1 d .
H34 H 0.5215 -0.0363 0.3769 0.025 Uiso 1 1 calc R
C35 C 0.43724(11) 0.00963(10) 0.28987(7) 0.0184(3) Uani 1 1 d .
H35 H 0.4883 0.0382 0.2927 0.022 Uiso 1 1 calc R
C36 C 0.20148(13) -0.12012(11) 0.27867(8) 0.0268(3) Uani 1 1 d .
H36A H 0.2288 -0.1477 0.3174 0.040 Uiso 1 1 calc R
H36B H 0.1727 -0.1621 0.2465 0.040 Uiso 1 1 calc R
H36C H 0.1509 -0.0804 0.2698 0.040 Uiso 1 1 calc R
C37 C 0.15639(11) -0.02574(10) 0.17236(7) 0.0208(3) Uani 1 1 d .
H37A H 0.1528 0.0124 0.1434 0.031 Uiso 1 1 calc R
H37B H 0.1129 -0.0059 0.1818 0.031 Uiso 1 1 calc R
H37C H 0.1362 -0.0818 0.1547 0.031 Uiso 1 1 calc R
C38 C 0.35142(10) 0.27367(9) 0.14606(7) 0.0155(3) Uani 1 1 d .
C39 C 0.42478(10) 0.32213(9) 0.19786(6) 0.0151(3) Uani 1 1 d .
C40 C 0.42175(11) 0.41111(9) 0.19555(7) 0.0173(3) Uani 1 1 d .
C41 C 0.5000 0.46613(13) 0.2500 0.0213(4) Uani 1 2 d S
C42 C 0.55134(15) 0.52269(12) 0.23060(9) 0.0401(5) Uani 1 1 d .
H42A H 0.6041 0.5543 0.2657 0.060 Uiso 1 1 calc R
H42B H 0.5036 0.5616 0.1990 0.060 Uiso 1 1 calc R
H42C H 0.5784 0.4876 0.2150 0.060 Uiso 1 1 calc R
C43 C 0.34476(11) 0.45129(9) 0.14103(7) 0.0186(3) Uani 1 1 d .
H43 H 0.3435 0.5105 0.1397 0.022 Uiso 1 1 calc R
C44 C 0.26993(11) 0.40669(9) 0.08867(7) 0.0175(3) Uani 1 1 d .
C45 C 0.27562(11) 0.31807(9) 0.09299(7) 0.0169(3) Uani 1 1 d .
H45 H 0.2264 0.2865 0.0588 0.020 Uiso 1 1 calc R
C46 C 0.18606(11) 0.45356(10) 0.03004(7) 0.0209(3) Uani 1 1 d .
C47 C 0.10380(12) 0.39297(11) -0.01828(8) 0.0269(4) Uani 1 1 d .
H47A H 0.0756 0.3639 -0.0010 0.040 Uiso 1 1 calc R
H47B H 0.1315 0.3520 -0.0303 0.040 Uiso 1 1 calc R
H47C H 0.0527 0.4251 -0.0538 0.040 Uiso 1 1 calc R
C48 C 0.22970(14) 0.49887(13) 0.00105(9) 0.0344(4) Uani 1 1 d .
H48A H 0.1773 0.5275 -0.0360 0.052 Uiso 1 1 calc R
H48B H 0.2605 0.4576 -0.0087 0.052 Uiso 1 1 calc R
H48C H 0.2786 0.5397 0.0298 0.052 Uiso 1 1 calc R
C49 C 0.13897(13) 0.51989(11) 0.04692(8) 0.0310(4) Uani 1 1 d .
H49A H 0.1136 0.4919 0.0663 0.046 Uiso 1 1 calc R
H49B H 0.0854 0.5483 0.0101 0.046 Uiso 1 1 calc R
H49C H 0.1884 0.5610 0.0749 0.046 Uiso 1 1 calc R
C50 C 0.12936(15) 0.72022(13) 0.36276(10) 0.0403(5) Uani 1 1 d .
C51 C 0.22128(15) 0.75171(13) 0.41011(9) 0.0356(4) Uani 1 1 d .
H51 H 0.2257 0.8040 0.4278 0.043 Uiso 1 1 calc R
C52 C 0.30680(16) 0.70686(15) 0.43170(12) 0.0479(5) Uani 1 1 d .
H52 H 0.3685 0.7287 0.4640 0.057 Uiso 1 1 calc R
C53 C 0.30133(18) 0.62928(15) 0.40550(14) 0.0538(6) Uani 1 1 d .
H53 H 0.3594 0.5991 0.4203 0.065 Uiso 1 1 calc R
C54 C 0.21139(19) 0.59695(14) 0.35815(11) 0.0476(5) Uani 1 1 d .
H54 H 0.2079 0.5452 0.3402 0.057 Uiso 1 1 calc R
C55 C 0.12514(18) 0.64147(15) 0.33686(10) 0.0498(6) Uani 1 1 d .
H55 H 0.0636 0.6189 0.3050 0.060 Uiso 1 1 calc R
C56 C 0.0357(2) 0.7689(2) 0.33908(17) 0.0863(11) Uani 1 1 d .
H56A H 0.0282 0.7741 0.3713 0.129 Uiso 1 1 calc R
H56B H -0.0206 0.7391 0.3047 0.129 Uiso 1 1 calc R
H56C H 0.0397 0.8247 0.3261 0.129 Uiso 1 1 calc R
C57 C 0.14195(16) 0.28754(14) 0.22019(9) 0.0382(4) Uani 1 1 d .
C58 C 0.05533(17) 0.31816(15) 0.20883(10) 0.0446(5) Uani 1 1 d .
H58 H 0.0133 0.2806 0.2096 0.054 Uiso 1 1 calc R
C59 C 0.02960(18) 0.40333(16) 0.19635(11) 0.0487(5) Uani 1 1 d .
H59 H -0.0290 0.4226 0.1890 0.058 Uiso 1 1 calc R
C60 C 0.09082(19) 0.45957(15) 0.19483(12) 0.0505(5) Uani 1 1 d .
H60 H 0.0736 0.5169 0.1861 0.061 Uiso 1 1 calc R
C61 C 0.17833(18) 0.43044(16) 0.20634(11) 0.0503(6) Uani 1 1 d .
H61 H 0.2200 0.4683 0.2055 0.060 Uiso 1 1 calc R
C62 C 0.20404(16) 0.34486(15) 0.21914(10) 0.0419(5) Uani 1 1 d .
H62 H 0.2631 0.3258 0.2271 0.050 Uiso 1 1 calc R
C63 C 0.1658(2) 0.19349(15) 0.23032(12) 0.0540(6) Uani 1 1 d .
H63A H 0.1573 0.1723 0.2601 0.081 Uiso 1 1 calc R
H63B H 0.2335 0.1848 0.2454 0.081 Uiso 1 1 calc R
H63C H 0.1218 0.1636 0.1920 0.081 Uiso 1 1 calc R
C64 C 0.32788(16) 0.31364(18) 0.39355(10) 0.0472(6) Uani 1 1 d .
C65 C 0.37309(17) 0.25532(19) 0.38008(11) 0.0547(6) Uani 1 1 d .
H65 H 0.3480 0.2001 0.3691 0.066 Uiso 1 1 calc R
C66 C 0.45565(17) 0.27712(19) 0.38258(11) 0.0531(6) Uani 1 1 d .
H66 H 0.4833 0.2376 0.3713 0.064 Uiso 1 1 calc R
C67 C 0.4960(2) 0.35677(18) 0.40169(13) 0.0597(7) Uani 1 1 d .
H67 H 0.5517 0.3713 0.4039 0.072 Uiso 1 1 calc R
C68 C 0.4540(2) 0.41608(18) 0.41778(15) 0.0647(7) Uani 1 1 d .
H68 H 0.4821 0.4700 0.4316 0.078 Uiso 1 1 calc R
C69 C 0.3698(2) 0.39429(19) 0.41315(13) 0.0608(7) Uani 1 1 d .
H69 H 0.3410 0.4343 0.4233 0.073 Uiso 1 1 calc R
C70 C 0.23533(19) 0.2926(3) 0.38804(13) 0.0832(11) Uani 1 1 d .
H70A H 0.1775 0.3031 0.3465 0.125 Uiso 1 1 calc R
H70B H 0.2327 0.3277 0.4160 0.125 Uiso 1 1 calc R
H70C H 0.2368 0.2337 0.3981 0.125 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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
N1 Cu1 N2 96.65(5) . .
N1 Cu1 P1 131.05(4) . .
N2 Cu1 P1 132.13(4) . .
C13 P1 C7 103.05(7) . .
C13 P1 C1 102.91(7) . .
C7 P1 C1 103.48(7) . .
C13 P1 Cu1 115.75(5) . .
C7 P1 Cu1 113.36(5) . .
C1 P1 Cu1 116.56(5) . .
C39 O1 C39 119.16(15) . 2_655
C27 N1 C19 115.93(12) . .
C27 N1 Cu1 121.05(10) . .
C19 N1 Cu1 121.89(9) . .
C29 N2 C30 116.89(12) . .
C29 N2 Cu1 122.78(10) . .
C30 N2 Cu1 119.56(9) . .
C6 C1 C2 118.85(14) . .
C6 C1 P1 122.32(12) . .
C2 C1 P1 118.80(11) . .
C3 C2 C1 120.61(14) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 119.98(15) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 119.93(15) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.30(15) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.9 . .
C5 C6 C1 120.33(15) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C12 C7 C8 118.77(14) . .
C12 C7 P1 123.59(12) . .
C8 C7 P1 117.63(12) . .
C9 C8 C7 120.39(15) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 120.28(16) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 119.89(16) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.33(16) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 120.34(16) . .
C11 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
C18 C13 C14 119.19(16) . .
C18 C13 P1 123.77(13) . .
C14 C13 P1 117.03(13) . .
C15 C14 C13 120.41(19) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 120.2(2) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.03(18) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.7(2) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C13 C18 C17 119.5(2) . .
C13 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C24 C19 C20 120.20(14) . .
C24 C19 N1 119.38(13) . .
C20 C19 N1 120.37(13) . .
C21 C20 C19 118.95(14) . .
C21 C20 C26 119.75(14) . .
C19 C20 C26 121.28(13) . .
C22 C21 C20 119.75(14) . .
C22 C21 C25 119.87(14) . .
C20 C21 C25 120.38(15) . .
C23 C22 C21 120.95(15) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C22 119.94(15) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C19 120.10(14) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 C28 128.17(13) . .
N1 C27 H27 115.9 . .
C28 C27 H27 115.9 . .
C29 C28 C27 124.89(13) . .
C29 C28 C38 119.63(13) . .
C27 C28 C38 114.83(13) . .
N2 C29 C28 126.15(13) . .
N2 C29 H29 116.9 . .
C28 C29 H29 116.9 . .
C35 C30 C31 120.55(13) . .
C35 C30 N2 119.17(13) . .
C31 C30 N2 120.19(13) . .
C32 C31 C30 118.88(13) . .
C32 C31 C37 119.64(13) . .
C30 C31 C37 121.47(13) . .
C33 C32 C31 119.81(14) . .
C33 C32 C36 119.94(14) . .
C31 C32 C36 120.21(14) . .
C34 C33 C32 120.83(14) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C35 C34 C33 120.08(14) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 119.78(14) . .
C34 C35 H35 120.1 . .
C30 C35 H35 120.1 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C31 C37 H37A 109.5 . .
C31 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C31 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C45 C38 C39 117.61(13) . .
C45 C38 C28 115.89(13) . .
C39 C38 C28 126.50(13) . .
O1 C39 C40 122.54(13) . .
O1 C39 C38 116.92(12) . .
C40 C39 C38 120.53(13) . .
C39 C40 C43 118.93(13) . .
C39 C40 C41 122.44(13) . .
C43 C40 C41 118.63(13) . .
C40 C41 C40 110.90(17) 2_655 .
C40 C41 C42 108.96(9) 2_655 .
C40 C41 C42 109.29(9) . .
C40 C41 C42 109.29(9) 2_655 2_655
C40 C41 C42 108.95(9) . 2_655
C42 C41 C42 109.4(2) . 2_655
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C40 123.01(13) . .
C44 C43 H43 118.5 . .
C40 C43 H43 118.5 . .
C43 C44 C45 116.21(13) . .
C43 C44 C46 121.20(13) . .
C45 C44 C46 122.59(13) . .
C44 C45 C38 123.71(14) . .
C44 C45 H45 118.1 . .
C38 C45 H45 118.1 . .
C47 C46 C44 112.41(12) . .
C47 C46 C49 108.28(13) . .
C44 C46 C49 109.40(13) . .
C47 C46 C48 108.19(14) . .
C44 C46 C48 109.18(13) . .
C49 C46 C48 109.34(15) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 C55 118.3(2) . .
C51 C50 C56 121.0(2) . .
C55 C50 C56 120.7(2) . .
C50 C51 C52 120.8(2) . .
C50 C51 H51 119.6 . .
C52 C51 H51 119.6 . .
C51 C52 C53 120.2(2) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C54 C53 C52 120.3(2) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 119.6(2) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C50 120.8(2) . .
C54 C55 H55 119.6 . .
C50 C55 H55 119.6 . .
C50 C56 H56A 109.5 . .
C50 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C50 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C62 118.3(2) . .
C58 C57 C63 120.6(2) . .
C62 C57 C63 121.0(2) . .
C57 C58 C59 121.6(2) . .
C57 C58 H58 119.2 . .
C59 C58 H58 119.2 . .
C60 C59 C58 119.9(2) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C59 C60 C61 119.6(2) . .
C59 C60 H60 120.2 . .
C61 C60 H60 120.2 . .
C60 C61 C62 120.2(2) . .
C60 C61 H61 119.9 . .
C62 C61 H61 119.9 . .
C61 C62 C57 120.4(2) . .
C61 C62 H62 119.8 . .
C57 C62 H62 119.8 . .
C57 C63 H63A 109.5 . .
C57 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C57 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C65 C64 C69 118.3(2) . .
C65 C64 C70 122.2(3) . .
C69 C64 C70 119.5(3) . .
C64 C65 C66 121.3(3) . .
C64 C65 H65 119.3 . .
C66 C65 H65 119.3 . .
C67 C66 C65 119.7(2) . .
C67 C66 H66 120.1 . .
C65 C66 H66 120.1 . .
C66 C67 C68 120.1(2) . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C69 C68 C67 119.5(3) . .
C69 C68 H68 120.3 . .
C67 C68 H68 120.3 . .
C68 C69 C64 121.0(3) . .
C68 C69 H69 119.5 . .
C64 C69 H69 119.5 . .
C64 C70 H70A 109.5 . .
C64 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C64 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9633(12) .
Cu1 N2 1.9699(12) .
Cu1 P1 2.1748(4) .
P1 C13 1.8229(16) .
P1 C7 1.8271(15) .
P1 C1 1.8297(15) .
O1 C39 1.3935(15) .
O1 C39 1.3936(15) 2_655
N1 C27 1.3251(19) .
N1 C19 1.4277(18) .
N2 C29 1.3227(19) .
N2 C30 1.4274(18) .
C1 C6 1.392(2) .
C1 C2 1.400(2) .
C2 C3 1.387(2) .
C2 H2 0.9300 .
C3 C4 1.386(2) .
C3 H3 0.9300 .
C4 C5 1.384(2) .
C4 H4 0.9300 .
C5 C6 1.391(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.396(2) .
C7 C8 1.398(2) .
C8 C9 1.383(2) .
C8 H8 0.9300 .
C9 C10 1.386(3) .
C9 H9 0.9300 .
C10 C11 1.378(3) .
C10 H10 0.9300 .
C11 C12 1.389(2) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.392(2) .
C13 C14 1.402(2) .
C14 C15 1.381(3) .
C14 H14 0.9300 .
C15 C16 1.376(4) .
C15 H15 0.9300 .
C16 C17 1.380(4) .
C16 H16 0.9300 .
C17 C18 1.396(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.399(2) .
C19 C20 1.408(2) .
C20 C21 1.404(2) .
C20 C26 1.501(2) .
C21 C22 1.392(2) .
C21 C25 1.511(2) .
C22 C23 1.386(2) .
C22 H22 0.9300 .
C23 C24 1.383(2) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.407(2) .
C27 H27 0.9300 .
C28 C29 1.402(2) .
C28 C38 1.4944(19) .
C29 H29 0.9300 .
C30 C35 1.400(2) .
C30 C31 1.404(2) .
C31 C32 1.404(2) .
C31 C37 1.506(2) .
C32 C33 1.394(2) .
C32 C36 1.507(2) .
C33 C34 1.386(2) .
C33 H33 0.9300 .
C34 C35 1.385(2) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C45 1.404(2) .
C38 C39 1.409(2) .
C39 C40 1.3965(19) .
C40 C43 1.397(2) .
C40 C41 1.5216(18) .
C41 C40 1.5215(18) 2_655
C41 C42 1.536(2) .
C41 C42 1.536(2) 2_655
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.391(2) .
C43 H43 0.9300 .
C44 C45 1.393(2) .
C44 C46 1.535(2) .
C45 H45 0.9300 .
C46 C47 1.533(2) .
C46 C49 1.535(2) .
C46 C48 1.536(2) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.375(3) .
C50 C55 1.402(3) .
C50 C56 1.501(3) .
C51 C52 1.375(3) .
C51 H51 0.9300 .
C52 C53 1.384(3) .
C52 H52 0.9300 .
C53 C54 1.361(3) .
C53 H53 0.9300 .
C54 C55 1.384(4) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.381(3) .
C57 C62 1.391(3) .
C57 C63 1.510(3) .
C58 C59 1.382(3) .
C58 H58 0.9300 .
C59 C60 1.375(3) .
C59 H59 0.9300 .
C60 C61 1.385(3) .
C60 H60 0.9300 .
C61 C62 1.389(3) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 C65 1.372(4) .
C64 C69 1.389(4) .
C64 C70 1.508(3) .
C65 C66 1.392(3) .
C65 H65 0.9300 .
C66 C67 1.366(4) .
C66 H66 0.9300 .
C67 C68 1.389(4) .
C67 H67 0.9300 .
C68 C69 1.386(4) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
