#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004468.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_7004468
loop_
_publ_author_name
'Hueso-Ureña, Francisco'
'Jiménez-Pulido, Sonia B.'
'Fernández-Liencres, Maria P.'
'Fernández-Gómez, Manuel'
'Moreno-Carretero, Miguel N.'
_publ_section_title
;
 A new five-coordinated CuIP2NO2 system: XRD structure of
 6-acetyl-1,3,7-trimethyl-pteridine-2,4(1H,3H)-dione and its Cu(i)
 (N5,O61,O4)-tridentate complex with triphenylphosphine. An AIM study
 of the nature of metal--ligand bonds
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6461
_journal_page_last               6466
_journal_paper_doi               10.1039/b807634k
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C47 H42 Cu N4 O3 P2, Cl O4'
_chemical_formula_sum            'C47 H42 Cl Cu N4 O7 P2'
_chemical_formula_weight         935.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-01-30T17:57:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.071(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3034(7)
_cell_length_b                   27.1454(13)
_cell_length_c                   15.3875(11)
_cell_measurement_reflns_used    233
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     4292.9(5)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29259
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    46.652
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9678
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                5316
_reflns_number_total             9678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807634k.txt
_cod_data_source_block           import
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7004468
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'
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
Cu Cu -0.08525(7) 0.37483(3) 0.62284(6) 0.0316(2) Uani 1 1 d . . .
P2 P 0.02737(17) 0.36723(7) 0.75345(12) 0.0271(4) Uani 1 1 d . . .
P1 P -0.09822(18) 0.32614(7) 0.50633(12) 0.0283(4) Uani 1 1 d . . .
Cl Cl -0.4516(3) 0.53243(10) 0.44522(15) 0.0674(8) Uani 1 1 d . . .
O4 O 0.0586(5) 0.44261(18) 0.5804(3) 0.0334(12) Uani 1 1 d . . .
N3 N 0.0534(5) 0.5265(2) 0.5848(4) 0.0259(13) Uani 1 1 d . . .
O61 O -0.3220(5) 0.3527(2) 0.6452(3) 0.0356(12) Uani 1 1 d . . .
O2 O 0.0507(5) 0.6097(2) 0.5959(3) 0.0384(13) Uani 1 1 d . . .
O1P O -0.3734(7) 0.4937(3) 0.4736(5) 0.0743(14) Uani 1 1 d . . .
N8 N -0.3114(6) 0.5257(2) 0.6723(4) 0.0319(14) Uani 1 1 d . . .
N1 N -0.1283(6) 0.5691(2) 0.6340(4) 0.0318(15) Uani 1 1 d . . .
C2P C -0.2875(7) 0.3820(3) 0.4185(5) 0.0315(17) Uani 1 1 d . . .
H2P H -0.2504 0.4078 0.4513 0.038 Uiso 1 1 calc R . .
N5 N -0.1937(6) 0.4383(2) 0.6282(4) 0.0301(14) Uani 1 1 d . . .
C4A C -0.1310(6) 0.4809(2) 0.6251(4) 0.0226(15) Uani 1 1 d . . .
C1R C 0.0284(7) 0.3356(3) 0.4308(5) 0.0292(16) Uani 1 1 d . . .
C1P C -0.2441(7) 0.3341(3) 0.4339(5) 0.0307(17) Uani 1 1 d . . .
C5Q C 0.0080(8) 0.1808(3) 0.5298(5) 0.041(2) Uani 1 1 d . . .
H5Q H 0.0766 0.1608 0.5155 0.049 Uiso 1 1 calc R . .
C5S C -0.0332(7) 0.2918(3) 0.9789(5) 0.0348(18) Uani 1 1 d . . .
H5S H 0.0065 0.289 1.0349 0.042 Uiso 1 1 calc R . .
C7 C -0.3783(7) 0.4838(3) 0.6699(5) 0.0347(18) Uani 1 1 d . . .
C4 C 0.0012(7) 0.4810(3) 0.5953(5) 0.0283(16) Uani 1 1 d . . .
C8A C -0.1920(7) 0.5251(3) 0.6448(5) 0.0291(17) Uani 1 1 d . . .
C5U C 0.1206(8) 0.5105(3) 0.8114(5) 0.040(2) Uani 1 1 d . . .
H5U H 0.1852 0.533 0.8 0.048 Uiso 1 1 calc R . .
C1T C 0.1934(7) 0.3427(3) 0.7526(5) 0.0300(16) Uani 1 1 d . . .
C6R C 0.1470(7) 0.3563(3) 0.4611(5) 0.0321(17) Uani 1 1 d . . .
H6R H 0.1654 0.3617 0.5203 0.039 Uiso 1 1 calc R . .
C4S C -0.1408(7) 0.2637(3) 0.9541(5) 0.0344(18) Uani 1 1 d . . .
H4S H -0.1758 0.2427 0.9941 0.041 Uiso 1 1 calc R . .
C4R C 0.2120(7) 0.3593(3) 0.3132(5) 0.0364(18) Uani 1 1 d . . .
H4R H 0.2731 0.3673 0.2739 0.044 Uiso 1 1 calc R . .
C1Q C -0.0935(7) 0.2605(3) 0.5301(4) 0.0302(16) Uani 1 1 d . . .
C2S C -0.1474(7) 0.2990(3) 0.8109(5) 0.0331(17) Uani 1 1 d . . .
H2S H -0.1868 0.3013 0.7548 0.04 Uiso 1 1 calc R . .
C6P C -0.3030(7) 0.2957(3) 0.3850(5) 0.0356(18) Uani 1 1 d . . .
H6P H -0.2772 0.2633 0.3959 0.043 Uiso 1 1 calc R . .
C1U C 0.0350(7) 0.4280(3) 0.8031(4) 0.0293(16) Uani 1 1 d . . .
C2 C -0.0059(8) 0.5715(3) 0.6042(5) 0.0336(18) Uani 1 1 d . . .
C1 C -0.1953(8) 0.6151(3) 0.6516(6) 0.043(2) Uani 1 1 d . . .
H1A H -0.2798 0.6079 0.6709 0.065 Uiso 1 1 calc R . .
H1B H -0.2044 0.6345 0.5994 0.065 Uiso 1 1 calc R . .
H1C H -0.1456 0.6331 0.6962 0.065 Uiso 1 1 calc R . .
C2R C 0.0048(7) 0.3258(3) 0.3430(4) 0.0344(18) Uani 1 1 d . . .
H2R H -0.0726 0.3107 0.3229 0.041 Uiso 1 1 calc R . .
C4T C 0.4378(7) 0.2980(3) 0.7535(5) 0.040(2) Uani 1 1 d . . .
H4T H 0.5191 0.2831 0.7526 0.049 Uiso 1 1 calc R . .
C62 C -0.5238(8) 0.3879(3) 0.5932(5) 0.0401(19) Uani 1 1 d . . .
H62A H -0.5518 0.3542 0.5879 0.06 Uiso 1 1 calc R . .
H62B H -0.5289 0.403 0.5367 0.06 Uiso 1 1 calc R . .
H62C H -0.5788 0.4053 0.6306 0.06 Uiso 1 1 calc R . .
C3R C 0.0967(7) 0.3384(3) 0.2846(5) 0.040(2) Uani 1 1 d . . .
H3R H 0.079 0.3325 0.2254 0.047 Uiso 1 1 calc R . .
C6T C 0.2966(7) 0.3603(3) 0.8095(5) 0.0380(19) Uani 1 1 d . . .
H6T H 0.2845 0.3865 0.847 0.046 Uiso 1 1 calc R . .
C2Q C -0.1933(8) 0.2398(3) 0.5741(5) 0.0386(19) Uani 1 1 d . . .
H2Q H -0.2597 0.2598 0.592 0.046 Uiso 1 1 calc R . .
C3 C 0.1817(7) 0.5307(3) 0.5487(6) 0.0385(19) Uani 1 1 d . . .
H3A H 0.2048 0.5648 0.5444 0.058 Uiso 1 1 calc R . .
H3B H 0.178 0.516 0.4919 0.058 Uiso 1 1 calc R . .
H3C H 0.2457 0.514 0.5863 0.058 Uiso 1 1 calc R . .
C2U C -0.0723(7) 0.4442(3) 0.8478(5) 0.0347(18) Uani 1 1 d . . .
H2U H -0.1374 0.4221 0.8603 0.042 Uiso 1 1 calc R . .
C5R C 0.2380(8) 0.3687(3) 0.4016(5) 0.0381(19) Uani 1 1 d . . .
H5R H 0.3163 0.3833 0.4212 0.046 Uiso 1 1 calc R . .
C4U C 0.0144(8) 0.5253(3) 0.8549(6) 0.043(2) Uani 1 1 d . . .
H4U H 0.008 0.5579 0.8721 0.051 Uiso 1 1 calc R . .
C1S C -0.0412(7) 0.3278(3) 0.8347(5) 0.0303(17) Uani 1 1 d . . .
C4P C -0.4403(8) 0.3536(4) 0.3069(5) 0.042(2) Uani 1 1 d . . .
H4P H -0.5064 0.3606 0.2644 0.05 Uiso 1 1 calc R . .
C3Q C -0.1949(8) 0.1905(3) 0.5916(5) 0.041(2) Uani 1 1 d . . .
H3Q H -0.2649 0.1766 0.6177 0.049 Uiso 1 1 calc R . .
C3U C -0.0804(8) 0.4930(3) 0.8728(6) 0.0370(18) Uani 1 1 d . . .
H3U H -0.1511 0.5037 0.9021 0.044 Uiso 1 1 calc R . .
C3T C 0.3347(7) 0.2813(3) 0.7009(6) 0.0376(18) Uani 1 1 d . . .
H3T H 0.3464 0.2542 0.6652 0.045 Uiso 1 1 calc R . .
C6 C -0.3201(7) 0.4388(3) 0.6455(5) 0.0306(16) Uani 1 1 d . . .
C2T C 0.2110(8) 0.3039(3) 0.6988(5) 0.0347(18) Uani 1 1 d . . .
H2T H 0.1429 0.2924 0.6614 0.042 Uiso 1 1 calc R . .
C6S C 0.0157(7) 0.3244(3) 0.9191(5) 0.0347(18) Uani 1 1 d . . .
H6S H 0.087 0.3441 0.9359 0.042 Uiso 1 1 calc R . .
C61 C -0.3841(7) 0.3896(3) 0.6321(5) 0.0324(17) Uani 1 1 d . . .
C3S C -0.1964(8) 0.2664(3) 0.8706(6) 0.043(2) Uani 1 1 d . . .
H3S H -0.2671 0.2465 0.8536 0.051 Uiso 1 1 calc R . .
C6U C 0.1302(7) 0.4620(3) 0.7849(5) 0.0327(17) Uani 1 1 d . . .
H6U H 0.2009 0.4521 0.7548 0.039 Uiso 1 1 calc R . .
C4Q C -0.0919(9) 0.1613(3) 0.5702(5) 0.046(2) Uani 1 1 d . . .
H4Q H -0.0915 0.1279 0.5838 0.055 Uiso 1 1 calc R . .
C5T C 0.4190(7) 0.3369(3) 0.8078(5) 0.040(2) Uani 1 1 d . . .
H5T H 0.4883 0.3483 0.8443 0.048 Uiso 1 1 calc R . .
O4P O -0.437(4) 0.5709(15) 0.402(3) 0.0743(14) Uani 0.2 1 d P . .
C5P C -0.4006(7) 0.3059(3) 0.3198(5) 0.044(2) Uani 1 1 d . . .
H5P H -0.438 0.2807 0.2857 0.052 Uiso 1 1 calc R . .
C6Q C 0.0090(8) 0.2306(3) 0.5096(5) 0.0396(19) Uani 1 1 d . . .
H6Q H 0.0785 0.2439 0.4822 0.048 Uiso 1 1 calc R . .
C71 C -0.5152(8) 0.4866(3) 0.6935(7) 0.049(2) Uani 1 1 d . . .
H71A H -0.5355 0.5199 0.7084 0.074 Uiso 1 1 calc R . .
H71B H -0.5265 0.4655 0.7424 0.074 Uiso 1 1 calc R . .
H71C H -0.5721 0.4761 0.6448 0.074 Uiso 1 1 calc R . .
O21P O -0.489(2) 0.5594(8) 0.5398(13) 0.0743(14) Uani 0.4 1 d P . .
C3P C -0.3836(8) 0.3913(3) 0.3559(5) 0.039(2) Uani 1 1 d . . .
H3P H -0.4117 0.4235 0.3461 0.047 Uiso 1 1 calc R . .
O2P O -0.5735(13) 0.5056(5) 0.4027(8) 0.0743(14) Uani 0.6 1 d P . .
O31P O -0.328(2) 0.5760(9) 0.4792(16) 0.0743(14) Uani 0.3 1 d P . .
O3P O -0.5249(12) 0.5539(4) 0.4988(8) 0.0743(14) Uani 0.7 1 d P . .
O41P O -0.4097(10) 0.5566(4) 0.3718(7) 0.0743(14) Uani 0.8 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 11 8 0.084
-9 -1 -1 0.073
1 -4 -3 0.25
0 1 0 0.011
0 -1 0 0.096
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
N5 Cu P1 121.88(18) . . ?
N5 Cu P2 106.67(17) . . ?
P1 Cu P2 131.38(7) . . ?
C1U P2 C1S 104.6(3) . . ?
C1U P2 C1T 108.7(3) . . ?
C1S P2 C1T 101.4(3) . . ?
C1U P2 Cu 107.2(2) . . ?
C1S P2 Cu 117.6(2) . . ?
C1T P2 Cu 116.6(2) . . ?
C1Q P1 C1P 104.4(3) . . ?
C1Q P1 C1R 104.9(3) . . ?
C1P P1 C1R 100.9(3) . . ?
C1Q P1 Cu 114.9(2) . . ?
C1P P1 Cu 115.0(2) . . ?
C1R P1 Cu 115.1(2) . . ?
O4P Cl O3P 93.3(19) . . ?
O4P Cl O1P 136(2) . . ?
O3P Cl O1P 119.7(6) . . ?
O4P Cl O41P 29.2(17) . . ?
O3P Cl O41P 122.0(7) . . ?
O1P Cl O41P 114.0(5) . . ?
O4P Cl O2P 107(2) . . ?
O3P Cl O2P 89.3(7) . . ?
O1P Cl O2P 102.3(6) . . ?
O41P Cl O2P 99.5(6) . . ?
O4P Cl O21P 97.9(19) . . ?
O3P Cl O21P 23.3(9) . . ?
O1P Cl O21P 102.8(8) . . ?
O41P Cl O21P 126.3(8) . . ?
O2P Cl O21P 109.5(9) . . ?
O4P Cl O31P 60(2) . . ?
O3P Cl O31P 87.3(9) . . ?
O1P Cl O31P 91.3(8) . . ?
O41P Cl O31P 70.9(9) . . ?
O2P Cl O31P 165.9(9) . . ?
O21P Cl O31P 70.6(10) . . ?
C4 N3 C2 125.5(6) . . ?
C4 N3 C3 119.1(6) . . ?
C2 N3 C3 115.3(6) . . ?
C7 N8 C8A 118.1(6) . . ?
C2 N1 C8A 122.6(6) . . ?
C2 N1 C1 118.5(7) . . ?
C8A N1 C1 118.8(7) . . ?
C3P C2P C1P 120.4(8) . . ?
C3P C2P H2P 119.8 . . ?
C1P C2P H2P 119.8 . . ?
C4A N5 C6 118.5(6) . . ?
C4A N5 Cu 117.4(5) . . ?
C6 N5 Cu 123.5(5) . . ?
N5 C4A C8A 120.8(6) . . ?
N5 C4A C4 118.6(6) . . ?
C8A C4A C4 120.5(6) . . ?
C2R C1R C6R 119.6(7) . . ?
C2R C1R P1 120.7(6) . . ?
C6R C1R P1 119.5(5) . . ?
C2P C1P C6P 118.9(7) . . ?
C2P C1P P1 117.2(6) . . ?
C6P C1P P1 123.3(6) . . ?
C4Q C5Q C6Q 120.3(8) . . ?
C4Q C5Q H5Q 119.8 . . ?
C6Q C5Q H5Q 119.8 . . ?
C4S C5S C6S 119.3(7) . . ?
C4S C5S H5S 120.3 . . ?
C6S C5S H5S 120.3 . . ?
N8 C7 C6 121.0(7) . . ?
N8 C7 C71 116.8(7) . . ?
C6 C7 C71 122.2(7) . . ?
O4 C4 N3 123.3(7) . . ?
O4 C4 C4A 121.7(6) . . ?
N3 C4 C4A 115.0(6) . . ?
N8 C8A N1 119.2(7) . . ?
N8 C8A C4A 121.3(7) . . ?
N1 C8A C4A 119.4(6) . . ?
C4U C5U C6U 119.7(8) . . ?
C4U C5U H5U 120.2 . . ?
C6U C5U H5U 120.2 . . ?
C2T C1T C6T 120.8(7) . . ?
C2T C1T P2 116.8(6) . . ?
C6T C1T P2 122.2(6) . . ?
C1R C6R C5R 119.4(7) . . ?
C1R C6R H6R 120.3 . . ?
C5R C6R H6R 120.3 . . ?
C3S C4S C5S 120.3(7) . . ?
C3S C4S H4S 119.9 . . ?
C5S C4S H4S 119.9 . . ?
C3R C4R C5R 119.8(7) . . ?
C3R C4R H4R 120.1 . . ?
C5R C4R H4R 120.1 . . ?
C6Q C1Q C2Q 118.5(7) . . ?
C6Q C1Q P1 122.5(6) . . ?
C2Q C1Q P1 118.9(6) . . ?
C1S C2S C3S 120.3(7) . . ?
C1S C2S H2S 119.9 . . ?
C3S C2S H2S 119.9 . . ?
C5P C6P C1P 120.1(7) . . ?
C5P C6P H6P 120 . . ?
C1P C6P H6P 120 . . ?
C6U C1U C2U 118.6(7) . . ?
C6U C1U P2 121.9(6) . . ?
C2U C1U P2 118.4(5) . . ?
O2 C2 N1 122.8(7) . . ?
O2 C2 N3 120.3(8) . . ?
N1 C2 N3 116.9(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1R C2R C3R 120.2(7) . . ?
C1R C2R H2R 119.9 . . ?
C3R C2R H2R 119.9 . . ?
C3T C4T C5T 118.6(7) . . ?
C3T C4T H4T 120.7 . . ?
C5T C4T H4T 120.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C4R C3R C2R 120.7(7) . . ?
C4R C3R H3R 119.7 . . ?
C2R C3R H3R 119.7 . . ?
C1T C6T C5T 118.1(7) . . ?
C1T C6T H6T 121 . . ?
C5T C6T H6T 121 . . ?
C3Q C2Q C1Q 120.8(8) . . ?
C3Q C2Q H2Q 119.6 . . ?
C1Q C2Q H2Q 119.6 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3U C2U C1U 119.9(7) . . ?
C3U C2U H2U 120 . . ?
C1U C2U H2U 120 . . ?
C4R C5R C6R 120.3(7) . . ?
C4R C5R H5R 119.9 . . ?
C6R C5R H5R 119.9 . . ?
C3U C4U C5U 121.2(8) . . ?
C3U C4U H4U 119.4 . . ?
C5U C4U H4U 119.4 . . ?
C2S C1S C6S 119.2(7) . . ?
C2S C1S P2 119.4(6) . . ?
C6S C1S P2 121.4(6) . . ?
C5P C4P C3P 120.8(8) . . ?
C5P C4P H4P 119.6 . . ?
C3P C4P H4P 119.6 . . ?
C2Q C3Q C4Q 119.6(8) . . ?
C2Q C3Q H3Q 120.2 . . ?
C4Q C3Q H3Q 120.2 . . ?
C4U C3U C2U 120.2(8) . . ?
C4U C3U H3U 119.9 . . ?
C2U C3U H3U 119.9 . . ?
C4T C3T C2T 122.2(8) . . ?
C4T C3T H3T 118.9 . . ?
C2T C3T H3T 118.9 . . ?
N5 C6 C7 119.5(7) . . ?
N5 C6 C61 112.6(6) . . ?
C7 C6 C61 127.8(7) . . ?
C1T C2T C3T 118.8(7) . . ?
C1T C2T H2T 120.6 . . ?
C3T C2T H2T 120.6 . . ?
C1S C6S C5S 120.6(7) . . ?
C1S C6S H6S 119.7 . . ?
C5S C6S H6S 119.7 . . ?
O61 C61 C6 119.9(7) . . ?
O61 C61 C62 121.4(7) . . ?
C6 C61 C62 118.4(7) . . ?
C4S C3S C2S 120.3(7) . . ?
C4S C3S H3S 119.9 . . ?
C2S C3S H3S 119.9 . . ?
C5U C6U C1U 120.4(7) . . ?
C5U C6U H6U 119.8 . . ?
C1U C6U H6U 119.8 . . ?
C5Q C4Q C3Q 120.6(8) . . ?
C5Q C4Q H4Q 119.7 . . ?
C3Q C4Q H4Q 119.7 . . ?
C4T C5T C6T 121.5(7) . . ?
C4T C5T H5T 119.2 . . ?
C6T C5T H5T 119.2 . . ?
C4P C5P C6P 119.0(8) . . ?
C4P C5P H5P 120.5 . . ?
C6P C5P H5P 120.5 . . ?
C5Q C6Q C1Q 120.1(8) . . ?
C5Q C6Q H6Q 119.9 . . ?
C1Q C6Q H6Q 119.9 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C2P C3P C4P 120.7(8) . . ?
C2P C3P H3P 119.6 . . ?
C4P C3P H3P 119.6 . . ?
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
Cu N5 2.058(6) . ?
Cu P1 2.224(2) . ?
Cu P2 2.2576(19) . ?
P2 C1U 1.817(7) . ?
P2 C1S 1.826(7) . ?
P2 C1T 1.837(7) . ?
P1 C1Q 1.819(7) . ?
P1 C1P 1.820(7) . ?
P1 C1R 1.826(7) . ?
Cl O4P 1.25(4) . ?
Cl O3P 1.296(12) . ?
Cl O1P 1.377(7) . ?
Cl O41P 1.400(11) . ?
Cl O2P 1.556(13) . ?
Cl O21P 1.70(2) . ?
Cl O31P 1.79(3) . ?
O4 C4 1.228(8) . ?
N3 C4 1.361(9) . ?
N3 C2 1.407(9) . ?
N3 C3 1.474(9) . ?
O61 C61 1.196(9) . ?
O2 C2 1.200(9) . ?
N8 C7 1.328(10) . ?
N8 C8A 1.328(9) . ?
N1 C2 1.374(10) . ?
N1 C8A 1.377(9) . ?
N1 C1 1.462(9) . ?
C2P C3P 1.355(10) . ?
C2P C1P 1.390(10) . ?
C2P H2P 0.93 . ?
N5 C4A 1.328(8) . ?
N5 C6 1.348(9) . ?
C4A C8A 1.399(10) . ?
C4A C4 1.468(10) . ?
C1R C2R 1.381(10) . ?
C1R C6R 1.394(10) . ?
C1P C6P 1.398(10) . ?
C5Q C4Q 1.348(12) . ?
C5Q C6Q 1.386(11) . ?
C5Q H5Q 0.93 . ?
C5S C4S 1.377(10) . ?
C5S C6S 1.397(11) . ?
C5S H5S 0.93 . ?
C7 C6 1.423(10) . ?
C7 C71 1.483(11) . ?
C5U C4U 1.382(12) . ?
C5U C6U 1.383(11) . ?
C5U H5U 0.93 . ?
C1T C2T 1.360(10) . ?
C1T C6T 1.412(11) . ?
C6R C5R 1.398(10) . ?
C6R H6R 0.93 . ?
C4S C3S 1.372(11) . ?
C4S H4S 0.93 . ?
C4R C3R 1.361(11) . ?
C4R C5R 1.391(12) . ?
C4R H4R 0.93 . ?
C1Q C6Q 1.387(11) . ?
C1Q C2Q 1.388(11) . ?
C2S C1S 1.373(10) . ?
C2S C3S 1.395(11) . ?
C2S H2S 0.93 . ?
C6P C5P 1.397(11) . ?
C6P H6P 0.93 . ?
C1U C6U 1.389(10) . ?
C1U C2U 1.413(10) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2R C3R 1.395(10) . ?
C2R H2R 0.93 . ?
C4T C3T 1.366(11) . ?
C4T C5T 1.370(12) . ?
C4T H4T 0.93 . ?
C62 C61 1.520(10) . ?
C62 H62A 0.96 . ?
C62 H62B 0.96 . ?
C62 H62C 0.96 . ?
C3R H3R 0.93 . ?
C6T C5T 1.413(11) . ?
C6T H6T 0.93 . ?
C2Q C3Q 1.368(11) . ?
C2Q H2Q 0.93 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C2U C3U 1.384(11) . ?
C2U H2U 0.93 . ?
C5R H5R 0.93 . ?
C4U C3U 1.354(12) . ?
C4U H4U 0.93 . ?
C1S C6S 1.388(10) . ?
C4P C5P 1.368(12) . ?
C4P C3P 1.377(12) . ?
C4P H4P 0.93 . ?
C3Q C4Q 1.383(12) . ?
C3Q H3Q 0.93 . ?
C3U H3U 0.93 . ?
C3T C2T 1.412(10) . ?
C3T H3T 0.93 . ?
C6 C61 1.500(11) . ?
C2T H2T 0.93 . ?
C6S H6S 0.93 . ?
C3S H3S 0.93 . ?
C6U H6U 0.93 . ?
C4Q H4Q 0.93 . ?
C5T H5T 0.93 . ?
C5P H5P 0.93 . ?
C6Q H6Q 0.93 . ?
C71 H71A 0.96 . ?
C71 H71B 0.96 . ?
C71 H71C 0.96 . ?
C3P H3P 0.93 . ?
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
N5 Cu P2 C1U -21.1(3) . . . . ?
P1 Cu P2 C1U 161.9(3) . . . . ?
N5 Cu P2 C1S 96.3(3) . . . . ?
P1 Cu P2 C1S -80.7(3) . . . . ?
N5 Cu P2 C1T -143.0(3) . . . . ?
P1 Cu P2 C1T 40.0(3) . . . . ?
N5 Cu P1 C1Q -140.7(3) . . . . ?
P2 Cu P1 C1Q 35.9(3) . . . . ?
N5 Cu P1 C1P -19.5(3) . . . . ?
P2 Cu P1 C1P 157.1(3) . . . . ?
N5 Cu P1 C1R 97.3(3) . . . . ?
P2 Cu P1 C1R -86.1(3) . . . . ?
P1 Cu N5 C4A -109.1(5) . . . . ?
P2 Cu N5 C4A 73.5(5) . . . . ?
P1 Cu N5 C6 79.5(6) . . . . ?
P2 Cu N5 C6 -97.9(5) . . . . ?
C6 N5 C4A C8A 4.1(10) . . . . ?
Cu N5 C4A C8A -167.8(5) . . . . ?
C6 N5 C4A C4 -172.2(6) . . . . ?
Cu N5 C4A C4 15.9(8) . . . . ?
C1Q P1 C1R C2R 81.4(6) . . . . ?
C1P P1 C1R C2R -26.8(7) . . . . ?
Cu P1 C1R C2R -151.3(5) . . . . ?
C1Q P1 C1R C6R -103.0(6) . . . . ?
C1P P1 C1R C6R 148.7(6) . . . . ?
Cu P1 C1R C6R 24.2(6) . . . . ?
C3P C2P C1P C6P -1.3(11) . . . . ?
C3P C2P C1P P1 170.4(6) . . . . ?
C1Q P1 C1P C2P 167.4(6) . . . . ?
C1R P1 C1P C2P -84.0(6) . . . . ?
Cu P1 C1P C2P 40.6(6) . . . . ?
C1Q P1 C1P C6P -21.3(7) . . . . ?
C1R P1 C1P C6P 87.3(6) . . . . ?
Cu P1 C1P C6P -148.1(5) . . . . ?
C8A N8 C7 C6 5.2(10) . . . . ?
C8A N8 C7 C71 -174.7(7) . . . . ?
C2 N3 C4 O4 -177.2(7) . . . . ?
C3 N3 C4 O4 4.0(11) . . . . ?
C2 N3 C4 C4A 3.4(10) . . . . ?
C3 N3 C4 C4A -175.4(6) . . . . ?
N5 C4A C4 O4 -6.2(10) . . . . ?
C8A C4A C4 O4 177.4(7) . . . . ?
N5 C4A C4 N3 173.1(6) . . . . ?
C8A C4A C4 N3 -3.2(9) . . . . ?
C7 N8 C8A N1 170.1(7) . . . . ?
C7 N8 C8A C4A -8.6(10) . . . . ?
C2 N1 C8A N8 -178.7(6) . . . . ?
C1 N1 C8A N8 -1.1(11) . . . . ?
C2 N1 C8A C4A 0.0(10) . . . . ?
C1 N1 C8A C4A 177.6(7) . . . . ?
N5 C4A C8A N8 4.1(11) . . . . ?
C4 C4A C8A N8 -179.7(6) . . . . ?
N5 C4A C8A N1 -174.6(7) . . . . ?
C4 C4A C8A N1 1.6(10) . . . . ?
C1U P2 C1T C2T -163.5(6) . . . . ?
C1S P2 C1T C2T 86.6(6) . . . . ?
Cu P2 C1T C2T -42.4(6) . . . . ?
C1U P2 C1T C6T 21.2(7) . . . . ?
C1S P2 C1T C6T -88.6(7) . . . . ?
Cu P2 C1T C6T 142.4(5) . . . . ?
C2R C1R C6R C5R 2.9(11) . . . . ?
P1 C1R C6R C5R -172.7(6) . . . . ?
C6S C5S C4S C3S 2.4(12) . . . . ?
C1P P1 C1Q C6Q 119.8(7) . . . . ?
C1R P1 C1Q C6Q 14.1(7) . . . . ?
Cu P1 C1Q C6Q -113.3(6) . . . . ?
C1P P1 C1Q C2Q -63.3(6) . . . . ?
C1R P1 C1Q C2Q -169.0(6) . . . . ?
Cu P1 C1Q C2Q 63.6(6) . . . . ?
C2P C1P C6P C5P 2.3(11) . . . . ?
P1 C1P C6P C5P -168.9(6) . . . . ?
C1S P2 C1U C6U 149.3(6) . . . . ?
C1T P2 C1U C6U 41.7(7) . . . . ?
Cu P2 C1U C6U -85.0(6) . . . . ?
C1S P2 C1U C2U -42.9(6) . . . . ?
C1T P2 C1U C2U -150.5(6) . . . . ?
Cu P2 C1U C2U 82.8(6) . . . . ?
C8A N1 C2 O2 -178.9(7) . . . . ?
C1 N1 C2 O2 3.5(10) . . . . ?
C8A N1 C2 N3 0.0(9) . . . . ?
C1 N1 C2 N3 -177.6(7) . . . . ?
C4 N3 C2 O2 177.0(7) . . . . ?
C3 N3 C2 O2 -4.2(10) . . . . ?
C4 N3 C2 N1 -1.9(10) . . . . ?
C3 N3 C2 N1 176.9(6) . . . . ?
C6R C1R C2R C3R -2.9(11) . . . . ?
P1 C1R C2R C3R 172.6(6) . . . . ?
C5R C4R C3R C2R -0.8(12) . . . . ?
C1R C2R C3R C4R 1.8(12) . . . . ?
C2T C1T C6T C5T 1.0(11) . . . . ?
P2 C1T C6T C5T 176.0(6) . . . . ?
C6Q C1Q C2Q C3Q -4.4(12) . . . . ?
P1 C1Q C2Q C3Q 178.5(6) . . . . ?
C6U C1U C2U C3U -0.3(11) . . . . ?
P2 C1U C2U C3U -168.5(6) . . . . ?
C3R C4R C5R C6R 0.8(12) . . . . ?
C1R C6R C5R C4R -1.8(11) . . . . ?
C6U C5U C4U C3U 0.5(12) . . . . ?
C3S C2S C1S C6S -0.8(11) . . . . ?
C3S C2S C1S P2 176.1(6) . . . . ?
C1U P2 C1S C2S 127.6(6) . . . . ?
C1T P2 C1S C2S -119.5(6) . . . . ?
Cu P2 C1S C2S 8.9(7) . . . . ?
C1U P2 C1S C6S -55.6(7) . . . . ?
C1T P2 C1S C6S 57.4(7) . . . . ?
Cu P2 C1S C6S -174.3(5) . . . . ?
C1Q C2Q C3Q C4Q 4.2(12) . . . . ?
C5U C4U C3U C2U 0.1(12) . . . . ?
C1U C2U C3U C4U -0.2(12) . . . . ?
C5T C4T C3T C2T 1.9(12) . . . . ?
C4A N5 C6 C7 -7.3(10) . . . . ?
Cu N5 C6 C7 164.0(5) . . . . ?
C4A N5 C6 C61 170.2(6) . . . . ?
Cu N5 C6 C61 -18.4(8) . . . . ?
N8 C7 C6 N5 2.8(11) . . . . ?
C71 C7 C6 N5 -177.3(7) . . . . ?
N8 C7 C6 C61 -174.3(7) . . . . ?
C71 C7 C6 C61 5.5(12) . . . . ?
C6T C1T C2T C3T 0.1(11) . . . . ?
P2 C1T C2T C3T -175.2(5) . . . . ?
C4T C3T C2T C1T -1.6(12) . . . . ?
C2S C1S C6S C5S 0.8(11) . . . . ?
P2 C1S C6S C5S -176.0(6) . . . . ?
C4S C5S C6S C1S -1.6(12) . . . . ?
N5 C6 C61 O61 31.9(10) . . . . ?
C7 C6 C61 O61 -150.8(8) . . . . ?
N5 C6 C61 C62 -142.1(7) . . . . ?
C7 C6 C61 C62 35.2(11) . . . . ?
C5S C4S C3S C2S -2.3(12) . . . . ?
C1S C2S C3S C4S 1.5(12) . . . . ?
C4U C5U C6U C1U -1.1(11) . . . . ?
C2U C1U C6U C5U 1.0(11) . . . . ?
P2 C1U C6U C5U 168.7(6) . . . . ?
C6Q C5Q C4Q C3Q 0.3(13) . . . . ?
C2Q C3Q C4Q C5Q -2.2(13) . . . . ?
C3T C4T C5T C6T -0.7(12) . . . . ?
C1T C6T C5T C4T -0.7(12) . . . . ?
C3P C4P C5P C6P 1.3(12) . . . . ?
C1P C6P C5P C4P -2.3(11) . . . . ?
C4Q C5Q C6Q C1Q -0.6(12) . . . . ?
C2Q C1Q C6Q C5Q 2.6(11) . . . . ?
P1 C1Q C6Q C5Q 179.5(6) . . . . ?
C1P C2P C3P C4P 0.3(11) . . . . ?
C5P C4P C3P C2P -0.3(12) . . . . ?
