#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102575.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_7102575
loop_
_publ_author_name
'Czaun, Miklós'
'Speier, Gábor'
'Párkányi, László'
_publ_section_title
;
 Facile copper-mediated activation of the N-H bond and the oxidative
 cleavage of the C2-C3 bond in 1H-2-phenyl-3-hydroxy-4-oxoquinoline.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1004
_journal_page_last               1005
_journal_paper_doi               10.1039/b315919a
_journal_year                    2004
_chemical_formula_sum            'C104 H92 Cu3 N4 O6 P4'
_chemical_formula_weight         1856.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 125.64(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.058(4)
_cell_length_b                   10.251(2)
_cell_length_c                   27.769(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.94
_cell_measurement_theta_min      14.96
_cell_volume                     9267(2)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express'
_computing_data_reduction        'XCAD4 (Harms 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13945
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         13366
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.139
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                6940
_reflns_number_total             13366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315919a.txt
_cod_data_source_block           cm316
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7102575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.125646(7) 0.41387(2) 0.238925(9) 0.03515(7) Uani 1 1 d . . .
Cu2 Cu 0.2500 0.7500 0.5000 0.04524(10) Uani 1 2 d S . .
P1 P 0.150786(15) 0.20796(5) 0.26950(2) 0.03689(12) Uani 1 1 d . . .
P2 P 0.073268(15) 0.44749(5) 0.14318(2) 0.03715(12) Uani 1 1 d . . .
O1 O 0.20430(4) 0.63753(14) 0.44836(6) 0.0486(4) Uani 1 1 d . . .
O2 O 0.25163(4) 0.78223(14) 0.43297(6) 0.0511(4) Uani 1 1 d . . .
N1 N 0.15961(4) 0.56327(15) 0.29300(6) 0.0349(3) Uani 1 1 d . . .
C1 C 0.19735(5) 0.63598(19) 0.39532(8) 0.0379(4) Uani 1 1 d . . .
C2 C 0.22294(6) 0.71293(19) 0.38779(8) 0.0400(4) Uani 1 1 d . . .
C3 C 0.21648(5) 0.71663(18) 0.33196(8) 0.0385(4) Uani 1 1 d . . .
C4 C 0.18493(5) 0.63585(18) 0.28612(8) 0.0368(4) Uani 1 1 d . . .
C5 C 0.16479(5) 0.56764(18) 0.34603(7) 0.0363(4) Uani 1 1 d . . .
C6 C 0.23967(6) 0.7963(2) 0.32030(10) 0.0503(5) Uani 1 1 d . . .
H6 H 0.2598 0.8506 0.3499 0.065 Uiso 1 1 calc R . .
C7 C 0.23307(7) 0.7950(2) 0.26647(11) 0.0598(6) Uani 1 1 d . . .
H7 H 0.2482 0.8494 0.2592 0.078 Uiso 1 1 calc R . .
C8 C 0.20336(7) 0.7114(3) 0.22200(10) 0.0641(7) Uani 1 1 d . . .
H8 H 0.1995 0.7091 0.1856 0.083 Uiso 1 1 calc R . .
C9 C 0.18018(7) 0.6339(2) 0.23132(9) 0.0519(5) Uani 1 1 d . . .
H9 H 0.1609 0.5785 0.2013 0.067 Uiso 1 1 calc R . .
C10 C 0.13197(6) 0.50645(19) 0.34747(8) 0.0395(4) Uani 1 1 d . . .
C11 C 0.09125(6) 0.5204(2) 0.29845(10) 0.0508(5) Uani 1 1 d . . .
H11 H 0.0857 0.5632 0.2650 0.066 Uiso 1 1 calc R . .
C12 C 0.05927(8) 0.4728(3) 0.29832(15) 0.0755(8) Uani 1 1 d . . .
H12 H 0.0324 0.4834 0.2650 0.098 Uiso 1 1 calc R . .
C13 C 0.06654(10) 0.4100(3) 0.34671(16) 0.0868(10) Uani 1 1 d . . .
H13 H 0.0447 0.3793 0.3468 0.113 Uiso 1 1 calc R . .
C14 C 0.10628(10) 0.3922(3) 0.39546(13) 0.0851(10) Uani 1 1 d . . .
H14 H 0.1113 0.3475 0.4282 0.111 Uiso 1 1 calc R . .
C15 C 0.13901(8) 0.4402(2) 0.39632(10) 0.0643(7) Uani 1 1 d . . .
H15 H 0.1658 0.4281 0.4297 0.084 Uiso 1 1 calc R . .
C16 C 0.20381(6) 0.20446(19) 0.33584(8) 0.0403(4) Uani 1 1 d . . .
C17 C 0.22772(6) 0.3143(2) 0.34772(10) 0.0548(6) Uani 1 1 d . . .
H17 H 0.2167 0.3849 0.3219 0.071 Uiso 1 1 calc R . .
C18 C 0.26769(7) 0.3193(3) 0.39759(11) 0.0694(7) Uani 1 1 d . . .
H18 H 0.2835 0.3932 0.4051 0.090 Uiso 1 1 calc R . .
C19 C 0.28420(7) 0.2160(3) 0.43610(11) 0.0741(8) Uani 1 1 d . . .
H19 H 0.3110 0.2206 0.4700 0.096 Uiso 1 1 calc R . .
C20 C 0.26138(7) 0.1063(3) 0.42484(11) 0.0748(8) Uani 1 1 d . . .
H20 H 0.2727 0.0360 0.4509 0.097 Uiso 1 1 calc R . .
C21 C 0.22133(7) 0.1001(2) 0.37452(10) 0.0583(6) Uani 1 1 d . . .
H21 H 0.2060 0.0248 0.3666 0.076 Uiso 1 1 calc R . .
C22 C 0.12219(6) 0.09709(19) 0.28438(8) 0.0421(5) Uani 1 1 d . . .
C23 C 0.12778(7) -0.0383(2) 0.28758(10) 0.0555(6) Uani 1 1 d . . .
H23 H 0.1463 -0.0742 0.2814 0.072 Uiso 1 1 calc R . .
C24 C 0.10611(9) -0.1182(3) 0.29970(12) 0.0767(8) Uani 1 1 d . . .
H24 H 0.1107 -0.2077 0.3030 0.100 Uiso 1 1 calc R . .
C25 C 0.07769(10) -0.0666(3) 0.30699(13) 0.0850(9) Uani 1 1 d . . .
H25 H 0.0626 -0.1214 0.3143 0.111 Uiso 1 1 calc R . .
C26 C 0.07146(9) 0.0667(3) 0.30346(13) 0.0790(8) Uani 1 1 d . . .
H26 H 0.0522 0.1021 0.3083 0.103 Uiso 1 1 calc R . .
C27 C 0.09425(7) 0.1474(2) 0.29258(10) 0.0563(6) Uani 1 1 d . . .
H27 H 0.0904 0.2372 0.2908 0.073 Uiso 1 1 calc R . .
C28 C 0.15185(6) 0.11838(19) 0.21337(8) 0.0445(5) Uani 1 1 d . . .
C29 C 0.11543(7) 0.0644(2) 0.16543(10) 0.0592(6) Uani 1 1 d . . .
H29 H 0.0916 0.0687 0.1638 0.077 Uiso 1 1 calc R . .
C30 C 0.11480(9) 0.0043(3) 0.12020(11) 0.0768(8) Uani 1 1 d . . .
H30 H 0.0906 -0.0331 0.0886 0.100 Uiso 1 1 calc R . .
C31 C 0.14929(10) -0.0003(3) 0.12169(12) 0.0840(9) Uani 1 1 d . . .
H31 H 0.1486 -0.0413 0.0913 0.109 Uiso 1 1 calc R . .
C32 C 0.18520(9) 0.0554(3) 0.16796(13) 0.0807(8) Uani 1 1 d . . .
H32 H 0.2085 0.0542 0.1682 0.105 Uiso 1 1 calc R . .
C33 C 0.18652(7) 0.1132(2) 0.21406(11) 0.0601(6) Uani 1 1 d . . .
H33 H 0.2110 0.1488 0.2458 0.078 Uiso 1 1 calc R . .
C34 C 0.03792(5) 0.31211(19) 0.10527(8) 0.0375(4) Uani 1 1 d . . .
C35 C 0.02168(6) 0.2525(2) 0.13227(9) 0.0480(5) Uani 1 1 d . . .
H35 H 0.0301 0.2796 0.1697 0.062 Uiso 1 1 calc R . .
C36 C -0.00677(7) 0.1537(2) 0.10416(11) 0.0593(6) Uani 1 1 d . . .
H36 H -0.0178 0.1154 0.1224 0.077 Uiso 1 1 calc R . .
C37 C -0.01884(7) 0.1118(2) 0.04931(11) 0.0590(6) Uani 1 1 d . . .
H37 H -0.0381 0.0453 0.0303 0.077 Uiso 1 1 calc R . .
C38 C -0.00269(7) 0.1674(2) 0.02259(9) 0.0540(6) Uani 1 1 d . . .
H38 H -0.0105 0.1369 -0.0142 0.070 Uiso 1 1 calc R . .
C39 C 0.02532(6) 0.2689(2) 0.04963(8) 0.0462(5) Uani 1 1 d . . .
H39 H 0.0356 0.3080 0.0306 0.060 Uiso 1 1 calc R . .
C40 C 0.03911(6) 0.58392(19) 0.12784(8) 0.0409(4) Uani 1 1 d . . .
C41 C 0.05586(7) 0.7025(2) 0.15542(10) 0.0583(6) Uani 1 1 d . . .
H41 H 0.0842 0.7129 0.1795 0.076 Uiso 1 1 calc R . .
C42 C 0.03094(9) 0.8056(2) 0.14765(11) 0.0697(7) Uani 1 1 d . . .
H42 H 0.0426 0.8849 0.1663 0.091 Uiso 1 1 calc R . .
C43 C -0.01133(9) 0.7916(3) 0.11230(12) 0.0717(7) Uani 1 1 d . . .
H43 H -0.0281 0.8606 0.1073 0.093 Uiso 1 1 calc R . .
C44 C -0.02811(8) 0.6740(3) 0.08469(13) 0.0722(7) Uani 1 1 d . . .
H44 H -0.0565 0.6640 0.0607 0.094 Uiso 1 1 calc R . .
C45 C -0.00341(7) 0.5708(2) 0.09217(10) 0.0570(6) Uani 1 1 d . . .
H45 H -0.0153 0.4919 0.0732 0.074 Uiso 1 1 calc R . .
C46 C 0.09370(6) 0.4781(2) 0.10033(8) 0.0432(5) Uani 1 1 d . . .
C47 C 0.08384(7) 0.5857(2) 0.06445(10) 0.0586(6) Uani 1 1 d . . .
H47 H 0.0646 0.6457 0.0595 0.076 Uiso 1 1 calc R . .
C48 C 0.10257(9) 0.6043(3) 0.03588(13) 0.0808(8) Uani 1 1 d . . .
H48 H 0.0958 0.6768 0.0117 0.105 Uiso 1 1 calc R . .
C49 C 0.13076(9) 0.5174(4) 0.04283(12) 0.0820(9) Uani 1 1 d . . .
H49 H 0.1433 0.5311 0.0237 0.107 Uiso 1 1 calc R . .
C50 C 0.14077(8) 0.4091(3) 0.07814(11) 0.0696(7) Uani 1 1 d . . .
H50 H 0.1598 0.3491 0.0825 0.090 Uiso 1 1 calc R . .
C51 C 0.12251(7) 0.3898(2) 0.10697(10) 0.0559(6) Uani 1 1 d . . .
H51 H 0.1295 0.3170 0.1311 0.073 Uiso 1 1 calc R . .
N1S N 0.35071(9) 0.5511(3) 0.53309(11) 0.1044(10) Uani 1 1 d D . .
C1S C 0.35279(14) 0.6872(4) 0.5218(2) 0.186(3) Uani 1 1 d D A .
H1S1 H 0.3598 0.7379 0.5556 0.260 Uiso 1 1 calc R . .
H1S2 H 0.3266 0.7150 0.4877 0.260 Uiso 1 1 calc R . .
H1S3 H 0.3734 0.6992 0.5148 0.260 Uiso 1 1 calc R . .
C2S C 0.32003(12) 0.5155(4) 0.54266(17) 0.1187(12) Uani 1 1 d D A .
H2S1 H 0.2932 0.5215 0.5059 0.166 Uiso 1 1 calc R . .
H2S2 H 0.3217 0.5736 0.5711 0.166 Uiso 1 1 calc R . .
H2S3 H 0.3248 0.4276 0.5573 0.166 Uiso 1 1 calc R . .
C3S C 0.3747(2) 0.4416(7) 0.5452(3) 0.107(3) Uani 0.656(12) 1 d PD A .
H3S H 0.3688 0.3630 0.5554 0.139 Uiso 0.656(12) 1 calc PR . .
O1S O 0.4012(2) 0.4498(13) 0.5425(5) 0.214(5) Uani 0.656(12) 1 d PD . .
C3SX C 0.3804(3) 0.5077(9) 0.5256(4) 0.070(4) Uani 0.344(12) 1 d PD A 1
H3SX H 0.3976 0.5672 0.5248 0.090 Uiso 0.344(12) 1 calc PR A 1
O1SX O 0.3834(6) 0.4023(9) 0.5205(6) 0.125(5) Uani 0.344(12) 1 d PD A 1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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 P2 121.46(5) . .
N1 Cu1 P1 117.76(5) . .
P2 Cu1 P1 119.09(2) . .
O1 Cu2 O1 179.995(1) . 7_566
O1 Cu2 O2 86.31(6) . .
O1 Cu2 O2 93.68(6) 7_566 .
O1 Cu2 O2 93.69(6) . 7_566
O1 Cu2 O2 86.31(6) 7_566 7_566
O2 Cu2 O2 180.00(8) . 7_566
C22 P1 C16 105.88(9) . .
C22 P1 C28 102.11(10) . .
C16 P1 C28 104.96(9) . .
C22 P1 Cu1 117.51(7) . .
C16 P1 Cu1 113.27(7) . .
C28 P1 Cu1 111.83(7) . .
C34 P2 C46 104.36(9) . .
C34 P2 C40 103.00(9) . .
C46 P2 C40 106.07(9) . .
C34 P2 Cu1 116.22(6) . .
C46 P2 Cu1 109.44(6) . .
C40 P2 Cu1 116.63(6) . .
C1 O1 Cu2 109.14(12) . .
C2 O2 Cu2 109.09(13) . .
C4 N1 C5 118.56(15) . .
C4 N1 Cu1 123.10(12) . .
C5 N1 Cu1 116.18(12) . .
O1 C1 C2 117.31(16) . .
O1 C1 C5 124.04(17) . .
C2 C1 C5 118.56(17) . .
O2 C2 C1 118.12(17) . .
O2 C2 C3 122.16(18) . .
C1 C2 C3 119.70(16) . .
C6 C3 C2 122.88(17) . .
C6 C3 C4 119.49(17) . .
C2 C3 C4 117.64(17) . .
N1 C4 C9 119.90(16) . .
N1 C4 C3 122.63(16) . .
C9 C4 C3 117.47(17) . .
N1 C5 C1 122.54(17) . .
N1 C5 C10 115.94(15) . .
C1 C5 C10 121.28(16) . .
C7 C6 C3 121.04(19) . .
C6 C7 C8 119.8(2) . .
C9 C8 C7 121.0(2) . .
C8 C9 C4 121.1(2) . .
C15 C10 C11 117.3(2) . .
C15 C10 C5 123.74(18) . .
C11 C10 C5 118.86(18) . .
C12 C11 C10 121.7(2) . .
C13 C12 C11 120.3(3) . .
C12 C13 C14 119.6(2) . .
C13 C14 C15 120.7(3) . .
C14 C15 C10 120.3(2) . .
C21 C16 C17 118.39(18) . .
C21 C16 P1 124.28(16) . .
C17 C16 P1 117.33(15) . .
C18 C17 C16 120.4(2) . .
C19 C18 C17 120.3(2) . .
C20 C19 C18 120.2(2) . .
C19 C20 C21 119.8(2) . .
C16 C21 C20 120.9(2) . .
C27 C22 C23 118.7(2) . .
C27 C22 P1 119.09(16) . .
C23 C22 P1 122.23(18) . .
C24 C23 C22 120.5(2) . .
C23 C24 C25 120.3(3) . .
C24 C25 C26 120.1(3) . .
C25 C26 C27 119.3(3) . .
C22 C27 C26 121.2(2) . .
C33 C28 C29 118.9(2) . .
C33 C28 P1 122.05(16) . .
C29 C28 P1 118.78(17) . .
C30 C29 C28 119.9(2) . .
C31 C30 C29 120.4(3) . .
C30 C31 C32 120.4(2) . .
C31 C32 C33 119.8(3) . .
C28 C33 C32 120.6(2) . .
C35 C34 C39 118.66(18) . .
C35 C34 P2 118.38(14) . .
C39 C34 P2 122.91(15) . .
C36 C35 C34 120.7(2) . .
C37 C36 C35 120.0(2) . .
C38 C37 C36 120.2(2) . .
C37 C38 C39 120.7(2) . .
C38 C39 C34 119.8(2) . .
C41 C40 C45 118.5(2) . .
C41 C40 P2 119.22(16) . .
C45 C40 P2 122.19(16) . .
C42 C41 C40 120.8(2) . .
C41 C42 C43 120.3(2) . .
C44 C43 C42 119.0(2) . .
C43 C44 C45 120.9(2) . .
C44 C45 C40 120.4(2) . .
C47 C46 C51 118.8(2) . .
C47 C46 P2 124.06(18) . .
C51 C46 P2 117.08(16) . .
C46 C47 C48 120.0(2) . .
C49 C48 C47 120.7(3) . .
C48 C49 C50 120.1(3) . .
C51 C50 C49 119.8(3) . .
C50 C51 C46 120.7(2) . .
C3S N1S C3SX 41.1(4) . .
C3S N1S C1S 135.7(5) . .
C3SX N1S C1S 96.5(5) . .
C3S N1S C2S 107.1(4) . .
C3SX N1S C2S 146.8(5) . .
C1S N1S C2S 116.5(3) . .
O1S C3S N1S 118.6(10) . .
O1SX O1S C3S 62.2(11) . .
O1SX C3SX N1S 119.7(12) . .
O1S O1SX C3SX 53.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0176(14) .
Cu1 P2 2.2559(6) .
Cu1 P1 2.2791(7) .
Cu2 O1 1.9177(13) .
Cu2 O1 1.9177(13) 7_566
Cu2 O2 1.9286(14) .
Cu2 O2 1.9286(14) 7_566
P1 C22 1.824(2) .
P1 C16 1.8295(19) .
P1 C28 1.831(2) .
P2 C34 1.8172(19) .
P2 C46 1.822(2) .
P2 C40 1.825(2) .
O1 C1 1.330(2) .
O2 C2 1.311(2) .
N1 C4 1.358(2) .
N1 C5 1.363(2) .
C1 C2 1.402(3) .
C1 C5 1.409(2) .
C2 C3 1.416(3) .
C3 C6 1.409(3) .
C3 C4 1.424(2) .
C4 C9 1.419(3) .
C5 C10 1.478(3) .
C6 C7 1.358(3) .
C7 C8 1.401(3) .
C8 C9 1.357(3) .
C10 C15 1.391(3) .
C10 C11 1.395(3) .
C11 C12 1.369(3) .
C12 C13 1.360(4) .
C13 C14 1.374(4) .
C14 C15 1.388(4) .
C16 C21 1.383(3) .
C16 C17 1.387(3) .
C17 C18 1.378(3) .
C18 C19 1.371(3) .
C19 C20 1.365(3) .
C20 C21 1.385(3) .
C22 C27 1.366(3) .
C22 C23 1.400(3) .
C23 C24 1.371(3) .
C24 C25 1.373(4) .
C25 C26 1.382(4) .
C26 C27 1.389(3) .
C28 C33 1.379(3) .
C28 C29 1.394(3) .
C29 C30 1.386(3) .
C30 C31 1.359(4) .
C31 C32 1.376(4) .
C32 C33 1.383(3) .
C34 C35 1.388(3) .
C34 C39 1.389(2) .
C35 C36 1.377(3) .
C36 C37 1.371(3) .
C37 C38 1.361(3) .
C38 C39 1.387(3) .
C40 C41 1.384(3) .
C40 C45 1.391(3) .
C41 C42 1.382(3) .
C42 C43 1.384(4) .
C43 C44 1.376(4) .
C44 C45 1.379(3) .
C46 C47 1.381(3) .
C46 C51 1.392(3) .
C47 C48 1.387(3) .
C48 C49 1.361(4) .
C49 C50 1.377(4) .
C50 C51 1.377(3) .
N1S C3S 1.386(5) .
N1S C3SX 1.395(5) .
N1S C1S 1.443(3) .
N1S C2S 1.447(3) .
C3S O1S 1.108(3) .
O1S O1SX 0.782(17) .
C3SX O1SX 1.105(3) .
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
N1 Cu1 P1 C22 114.81(9) .
P2 Cu1 P1 C22 -79.74(7) .
N1 Cu1 P1 C16 -9.23(9) .
P2 Cu1 P1 C16 156.21(7) .
N1 Cu1 P1 C28 -127.58(9) .
P2 Cu1 P1 C28 37.86(8) .
N1 Cu1 P2 C34 -165.31(8) .
P1 Cu1 P2 C34 29.80(8) .
N1 Cu1 P2 C46 76.86(9) .
P1 Cu1 P2 C46 -88.03(8) .
N1 Cu1 P2 C40 -43.49(9) .
P1 Cu1 P2 C40 151.62(7) .
O1 Cu2 O1 C1 -12(4) 7_566
O2 Cu2 O1 C1 1.07(13) .
O2 Cu2 O1 C1 -178.93(13) 7_566
O1 Cu2 O2 C2 -1.44(13) .
O1 Cu2 O2 C2 178.56(13) 7_566
O2 Cu2 O2 C2 125(8) 7_566
P2 Cu1 N1 C4 -67.23(15) .
P1 Cu1 N1 C4 97.85(14) .
P2 Cu1 N1 C5 129.76(12) .
P1 Cu1 N1 C5 -65.16(14) .
Cu2 O1 C1 C2 -0.5(2) .
Cu2 O1 C1 C5 -177.08(16) .
Cu2 O2 C2 C1 1.5(2) .
Cu2 O2 C2 C3 179.73(15) .
O1 C1 C2 O2 -0.7(3) .
C5 C1 C2 O2 176.02(18) .
O1 C1 C2 C3 -178.96(17) .
C5 C1 C2 C3 -2.2(3) .
O2 C2 C3 C6 -1.2(3) .
C1 C2 C3 C6 176.92(19) .
O2 C2 C3 C4 178.97(18) .
C1 C2 C3 C4 -2.9(3) .
C5 N1 C4 C9 -179.69(18) .
Cu1 N1 C4 C9 17.7(3) .
C5 N1 C4 C3 -0.3(3) .
Cu1 N1 C4 C3 -162.94(14) .
C6 C3 C4 N1 -175.51(18) .
C2 C3 C4 N1 4.3(3) .
C6 C3 C4 C9 3.9(3) .
C2 C3 C4 C9 -176.31(19) .
C4 N1 C5 C1 -5.2(3) .
Cu1 N1 C5 C1 158.58(15) .
C4 N1 C5 C10 169.29(16) .
Cu1 N1 C5 C10 -26.9(2) .
O1 C1 C5 N1 -176.97(17) .
C2 C1 C5 N1 6.5(3) .
O1 C1 C5 C10 8.8(3) .
C2 C1 C5 C10 -167.73(18) .
C2 C3 C6 C7 178.6(2) .
C4 C3 C6 C7 -1.6(3) .
C3 C6 C7 C8 -1.3(4) .
C6 C7 C8 C9 1.8(4) .
C7 C8 C9 C4 0.7(4) .
N1 C4 C9 C8 175.9(2) .
C3 C4 C9 C8 -3.5(3) .
N1 C5 C10 C15 144.9(2) .
C1 C5 C10 C15 -40.5(3) .
N1 C5 C10 C11 -38.4(3) .
C1 C5 C10 C11 136.2(2) .
C15 C10 C11 C12 0.9(3) .
C5 C10 C11 C12 -176.1(2) .
C10 C11 C12 C13 0.1(4) .
C11 C12 C13 C14 -1.3(5) .
C12 C13 C14 C15 1.5(5) .
C13 C14 C15 C10 -0.5(4) .
C11 C10 C15 C14 -0.7(3) .
C5 C10 C15 C14 176.1(2) .
C22 P1 C16 C21 26.6(2) .
C28 P1 C16 C21 -81.0(2) .
Cu1 P1 C16 C21 156.75(18) .
C22 P1 C16 C17 -153.36(17) .
C28 P1 C16 C17 99.08(18) .
Cu1 P1 C16 C17 -23.18(19) .
C21 C16 C17 C18 -1.2(4) .
P1 C16 C17 C18 178.71(19) .
C16 C17 C18 C19 -0.2(4) .
C17 C18 C19 C20 1.1(5) .
C18 C19 C20 C21 -0.5(5) .
C17 C16 C21 C20 1.8(4) .
P1 C16 C21 C20 -178.1(2) .
C19 C20 C21 C16 -1.0(4) .
C16 P1 C22 C27 110.16(17) .
C28 P1 C22 C27 -140.24(17) .
Cu1 P1 C22 C27 -17.52(19) .
C16 P1 C22 C23 -70.00(19) .
C28 P1 C22 C23 39.60(19) .
Cu1 P1 C22 C23 162.32(15) .
C27 C22 C23 C24 -1.1(3) .
P1 C22 C23 C24 179.07(18) .
C22 C23 C24 C25 2.1(4) .
C23 C24 C25 C26 -1.5(5) .
C24 C25 C26 C27 -0.1(5) .
C23 C22 C27 C26 -0.5(3) .
P1 C22 C27 C26 179.38(19) .
C25 C26 C27 C22 1.1(4) .
C22 P1 C28 C33 -138.65(19) .
C16 P1 C28 C33 -28.3(2) .
Cu1 P1 C28 C33 94.85(18) .
C22 P1 C28 C29 47.59(19) .
C16 P1 C28 C29 157.89(17) .
Cu1 P1 C28 C29 -78.92(18) .
C33 C28 C29 C30 1.4(4) .
P1 C28 C29 C30 175.3(2) .
C28 C29 C30 C31 -1.2(4) .
C29 C30 C31 C32 -0.4(5) .
C30 C31 C32 C33 1.9(5) .
C29 C28 C33 C32 0.0(4) .
P1 C28 C33 C32 -173.7(2) .
C31 C32 C33 C28 -1.6(4) .
C46 P2 C34 C35 170.62(16) .
C40 P2 C34 C35 -78.75(17) .
Cu1 P2 C34 C35 50.03(18) .
C46 P2 C34 C39 -11.82(19) .
C40 P2 C34 C39 98.81(18) .
Cu1 P2 C34 C39 -132.41(15) .
C39 C34 C35 C36 -0.8(3) .
P2 C34 C35 C36 176.83(17) .
C34 C35 C36 C37 1.0(4) .
C35 C36 C37 C38 0.2(4) .
C36 C37 C38 C39 -1.6(4) .
C37 C38 C39 C34 1.8(3) .
C35 C34 C39 C38 -0.6(3) .
P2 C34 C39 C38 -178.12(16) .
C34 P2 C40 C41 173.19(17) .
C46 P2 C40 C41 -77.47(18) .
Cu1 P2 C40 C41 44.66(19) .
C34 P2 C40 C45 -2.6(2) .
C46 P2 C40 C45 106.73(18) .
Cu1 P2 C40 C45 -131.15(16) .
C45 C40 C41 C42 -0.1(3) .
P2 C40 C41 C42 -176.11(19) .
C40 C41 C42 C43 0.4(4) .
C41 C42 C43 C44 -0.6(4) .
C42 C43 C44 C45 0.4(4) .
C43 C44 C45 C40 -0.1(4) .
C41 C40 C45 C44 0.0(3) .
P2 C40 C45 C44 175.8(2) .
C34 P2 C46 C47 108.49(19) .
C40 P2 C46 C47 0.1(2) .
Cu1 P2 C46 C47 -126.49(17) .
C34 P2 C46 C51 -74.77(17) .
C40 P2 C46 C51 176.86(16) .
Cu1 P2 C46 C51 50.26(17) .
C51 C46 C47 C48 -0.1(3) .
P2 C46 C47 C48 176.6(2) .
C46 C47 C48 C49 -0.1(4) .
C47 C48 C49 C50 0.5(5) .
C48 C49 C50 C51 -0.8(4) .
C49 C50 C51 C46 0.6(4) .
C47 C46 C51 C50 -0.2(3) .
P2 C46 C51 C50 -177.15(18) .
C3SX N1S C3S O1S 14.8(10) .
C1S N1S C3S O1S -7.1(12) .
C2S N1S C3S O1S -177.2(9) .
N1S C3S O1S O1SX -116.7(16) .
C3S N1S C3SX O1SX 29.2(10) .
C1S N1S C3SX O1SX -166.0(11) .
C2S N1S C3SX O1SX 7.9(17) .
C3S O1S O1SX C3SX 57.0(8) .
N1S C3SX O1SX O1S -129.5(14) .
