#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/58/2205837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205837
loop_
_publ_author_name
'Butcher, Ray J.'
'Gultneh, Yilma'
Allwar
_publ_section_title
;Bis[μ-bis(4-nitrophenyl)phosphato-κ²O:O']bis{[bis(2-pyridylmethyl)amine-κ³N,N',N''']copper(II)}
 diperchlorate acetonitrile hemisolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m818
_journal_page_last               m821
_journal_paper_doi               10.1107/S160053680500992X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C12 H8 N2 O8 P)2 (C12 H13 N3)2 ] (Cl O4)2 , 0.5C2 H3 N1'
_chemical_formula_moiety
'(C48 H40 Cu2 N10 O16 P2) , 2(Cl O4) , 0.5(C2 H3 N)'
_chemical_formula_sum            'C49 H41.5 Cl2 Cu2 N10.5 O24 P2'
_chemical_formula_weight         1421.35
_chemical_name_systematic
;
Bis[μ-bis(4-nitrophenyl) phosphato-κ²O:O']bis{[bis(2-pyridylmethyl)amine-
κ³N,N',N''']copper(II)} diperchlorate acetonitrile hemisolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.167(6)
_cell_length_b                   14.150(4)
_cell_length_c                   32.116(7)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      8.3
_cell_volume                     11778(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Sheldrick, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10557
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       chunk
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10331
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.160
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0626P)²+22.0028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                5104
_reflns_number_total             10331
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6000.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C49 H41.50 Cl2 Cu2 N10.50 O24 P2'
_cod_database_code               2205837
_cod_database_fobs_code          2205837
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.28976(2) 0.22938(4) 0.372719(17) 0.04405(17) Uani d . 1 . . Cu
Cu2 0.42150(3) 0.49705(4) 0.359435(18) 0.04701(17) Uani d . 1 . . Cu
Cl1 0.65078(7) 0.10570(13) 0.66586(5) 0.0862(6) Uani d . 1 . . Cl
Cl2 0.59085(5) 0.61231(10) 0.40003(4) 0.0701(5) Uani d D 1 . . Cl
P1 0.29353(6) 0.47091(9) 0.36890(4) 0.0458(4) Uani d . 1 . . P
P2 0.41944(5) 0.26273(9) 0.38106(4) 0.0429(3) Uani d . 1 . . P
O11 0.28987(14) 0.3670(2) 0.36772(10) 0.0580(11) Uani d . 1 B . O
O12 0.33599(13) 0.5206(2) 0.35339(10) 0.0511(10) Uani d . 1 B . O
O13 0.29144(14) 0.4950(2) 0.41787(9) 0.0539(10) Uani d . 1 B . O
O14 0.24237(13) 0.5161(2) 0.34445(11) 0.0544(10) Uani d . 1 B . O
O21 0.37130(13) 0.2123(2) 0.36572(10) 0.0527(10) Uani d . 1 B . O
O22 0.42410(14) 0.3652(2) 0.37477(10) 0.0554(10) Uani d . 1 B . O
O23 0.43585(13) 0.2509(2) 0.43098(9) 0.0486(10) Uani d . 1 B . O
O24 0.46332(13) 0.2075(2) 0.36113(10) 0.0535(10) Uani d . 1 B . O
O11A 0.6694(3) 0.2009(5) 0.6609(2) 0.170(3) Uani d . 1 . . O
O12A 0.6850(3) 0.0532(5) 0.69360(18) 0.193(3) Uani d . 1 . . O
O13A 0.6084(3) 0.1218(5) 0.6823(2) 0.223(3) Uani d . 1 . . O
O14A 0.6467(3) 0.0687(5) 0.62665(17) 0.174(3) Uani d . 1 . . O
O21A 0.62486(11) 0.54799(19) 0.42312(9) 0.1120(18) Uani d D 1 A . O
O22A 0.55104(12) 0.5605(3) 0.37620(12) 0.131(2) Uani d PDU 0.850(5) A 1 O
O23A 0.57019(14) 0.6742(3) 0.42680(11) 0.118(2) Uani d PDU 0.850(5) A 1 O
O24A 0.61809(15) 0.6621(3) 0.37244(12) 0.177(3) Uani d PDU 0.850(5) A 1 O
O22B 0.5733(2) 0.5757(4) 0.36041(10) 0.083(7) Uani d PDU 0.150(5) A 2 O
O23B 0.54928(13) 0.6299(5) 0.42215(16) 0.114(8) Uani d PDU 0.150(5) A 2 O
O24B 0.6178(2) 0.6972(3) 0.3960(2) 0.071(6) Uani d PDU 0.150(5) A 2 O
O1C 0.32121(16) 0.8232(3) 0.54777(12) 0.0763(13) Uani d . 1 . . O
O2C 0.31801(16) 0.9045(3) 0.49053(12) 0.0760(13) Uani d . 1 . . O
O1D 0.0421(2) 0.2854(4) 0.2935(2) 0.150(3) Uani d . 1 . . O
O2D 0.0262(2) 0.3421(5) 0.3529(2) 0.152(3) Uani d . 1 . . O
O1E 0.43314(16) -0.1444(3) 0.51808(12) 0.0750(13) Uani d . 1 . . O
O2E 0.4423(2) -0.0519(3) 0.57120(12) 0.1064(18) Uani d . 1 . . O
O1F 0.69773(17) 0.2274(4) 0.34763(15) 0.118(2) Uani d . 1 . . O
O2F 0.69246(17) 0.3531(4) 0.38456(17) 0.1080(18) Uani d . 1 . . O
N1A 0.29845(15) 0.2228(3) 0.43497(11) 0.0434(11) Uani d . 1 . . N
N2A 0.27222(18) 0.0928(3) 0.37773(13) 0.0607(14) Uani d . 1 . . N
H2AB 0.3007 0.0602 0.3727 0.073 Uiso calc R 1 . . H
N3A 0.26316(16) 0.2064(3) 0.31325(12) 0.0498(12) Uani d . 1 . . N
N1B 0.42377(18) 0.4776(3) 0.29863(12) 0.0604(14) Uani d . 1 B . N
N2BB 0.4458(3) 0.6246(5) 0.3461(2) 0.046(2) Uani d P 0.585(7) B 1 N
H2BB 0.4807 0.6187 0.3487 0.055 Uiso calc PR 0.585(7) B 1 H
N2BA 0.4180(4) 0.6390(8) 0.3442(3) 0.046(2) Uani d P 0.415(7) B 2 N
H2BC 0.3836 0.6521 0.3410 0.055 Uiso calc PR 0.415(7) B 2 H
N3B 0.43342(15) 0.5462(3) 0.41785(12) 0.0447(11) Uani d . 1 B . N
N1C 0.31748(17) 0.8301(3) 0.50979(14) 0.0561(13) Uani d . 1 . . N
N1D 0.0533(2) 0.3332(5) 0.3249(2) 0.108(2) Uani d . 1 . . N
N1E 0.43731(18) -0.0662(3) 0.53379(14) 0.0639(14) Uani d . 1 . . N
N1F 0.67339(18) 0.2832(4) 0.36589(16) 0.0761(17) Uani d . 1 . . N
C1A 0.3185(2) 0.2920(4) 0.46093(14) 0.0530(16) Uani d . 1 . . C
H1AA 0.3266 0.3495 0.4495 0.064 Uiso calc R 1 . . H
C2A 0.3272(2) 0.2804(4) 0.50380(16) 0.0617(17) Uani d . 1 . . C
H2AA 0.3406 0.3296 0.5212 0.074 Uiso calc R 1 . . H
C3A 0.3158(2) 0.1950(4) 0.52034(17) 0.0647(18) Uani d . 1 . . C
H3AA 0.3217 0.1855 0.5493 0.078 Uiso calc R 1 . . H
C4A 0.2955(2) 0.1232(4) 0.49415(16) 0.0601(17) Uani d . 1 . . C
H4AA 0.2878 0.0648 0.5050 0.072 Uiso calc R 1 . . H
C5A 0.28700(19) 0.1399(3) 0.45153(15) 0.0463(14) Uani d . 1 . . C
C6A 0.2641(2) 0.0678(4) 0.42033(16) 0.0641(18) Uani d . 1 . . C
H6AA 0.2796 0.0067 0.4276 0.077 Uiso calc R 1 . . H
H6AB 0.2274 0.0627 0.4216 0.077 Uiso calc R 1 . . H
C7A 0.2317(2) 0.0675(4) 0.34370(17) 0.0675(18) Uani d . 1 . . C
H7AA 0.1982 0.0801 0.3521 0.081 Uiso calc R 1 . . H
H7AB 0.2337 0.0007 0.3375 0.081 Uiso calc R 1 . . H
C8A 0.2380(2) 0.1243(4) 0.30521(17) 0.0557(16) Uani d . 1 . . C
C9A 0.2196(3) 0.0958(5) 0.2649(2) 0.087(2) Uani d . 1 . . C
H9AA 0.2024 0.0385 0.2599 0.105 Uiso calc R 1 . . H
C10A 0.2277(3) 0.1554(5) 0.2319(2) 0.095(2) Uani d . 1 . . C
H10A 0.2156 0.1383 0.2044 0.114 Uiso calc R 1 . . H
C11A 0.2534(3) 0.2392(5) 0.24005(17) 0.089(2) Uani d . 1 . . C
H11A 0.2589 0.2796 0.2183 0.107 Uiso calc R 1 . . H
C12A 0.2705(2) 0.2620(4) 0.28079(17) 0.0708(19) Uani d . 1 . . C
H12A 0.2882 0.3186 0.2863 0.085 Uiso calc R 1 . . H
C1B 0.4190(3) 0.3971(5) 0.27777(18) 0.109(3) Uani d . 1 . . C
H1BA 0.4155 0.3416 0.2926 0.130 Uiso calc R 1 B . H
C2B 0.4190(4) 0.3919(5) 0.2353(2) 0.143(4) Uani d . 1 B . C
H2BA 0.4166 0.3339 0.2216 0.172 Uiso calc R 1 . . H
C3B 0.4225(4) 0.4741(5) 0.2132(2) 0.121(3) Uani d . 1 . . C
H3BA 0.4218 0.4727 0.1842 0.145 Uiso calc R 1 B . H
C4B 0.4269(3) 0.5564(5) 0.23408(17) 0.084(2) Uani d . 1 B . C
H4BA 0.4297 0.6127 0.2196 0.101 Uiso calc R 1 . . H
C5B 0.4274(2) 0.5576(4) 0.27701(16) 0.0579(16) Uani d . 1 . . C
C6B 0.4311(3) 0.6467(4) 0.30272(17) 0.073(2) Uani d . 1 B . C
H6B 0.4424 0.7029 0.2891 0.088 Uiso d R 1 . . H
C7B 0.4373(3) 0.6905(4) 0.37843(17) 0.075(2) Uani d . 1 . . C
H7B 0.4514 0.7530 0.3800 0.089 Uiso d R 1 B . H
C8B 0.43815(19) 0.6400(4) 0.41914(16) 0.0502(15) Uani d . 1 B . C
C9B 0.4429(2) 0.6869(4) 0.45755(17) 0.0637(18) Uani d . 1 . . C
H9BA 0.4465 0.7523 0.4586 0.076 Uiso calc R 1 B . H
C11B 0.4380(2) 0.5402(4) 0.49208(16) 0.0699(19) Uani d . 1 . . C
H11B 0.4382 0.5050 0.5166 0.084 Uiso calc R 1 B . H
C12B 0.4335(2) 0.4963(4) 0.45313(15) 0.0613(17) Uani d . 1 B . C
H12B 0.4305 0.4308 0.4516 0.074 Uiso calc R 1 . . H
C10B 0.4422(2) 0.6370(5) 0.49350(19) 0.072(2) Uani d . 1 B . C
H10B 0.4446 0.6683 0.5192 0.087 Uiso calc R 1 . . H
C1C 0.29842(19) 0.5802(3) 0.43817(14) 0.0429(14) Uani d . 1 . . C
C2C 0.29844(19) 0.6664(3) 0.41761(15) 0.0471(14) Uani d . 1 B . C
H2CA 0.2942 0.6689 0.3884 0.057 Uiso calc R 1 . . H
C3C 0.30483(19) 0.7486(4) 0.44110(15) 0.0495(15) Uani d . 1 . . C
H3CA 0.3048 0.8072 0.4279 0.059 Uiso calc R 1 B . H
C4C 0.31124(18) 0.7421(3) 0.48444(14) 0.0424(13) Uani d . 1 B . C
C5C 0.31247(19) 0.6572(4) 0.50509(15) 0.0499(14) Uani d . 1 . . C
H5CA 0.3174 0.6547 0.5343 0.060 Uiso calc R 1 B . H
C6C 0.3062(2) 0.5756(4) 0.48152(14) 0.0494(15) Uani d . 1 B . C
H6CA 0.3072 0.5172 0.4949 0.059 Uiso calc R 1 . . H
C1D 0.1946(2) 0.4703(3) 0.34072(16) 0.0478(15) Uani d . 1 . . C
C2D 0.1773(2) 0.4308(5) 0.30275(19) 0.079(2) Uani d . 1 B . C
H2DA 0.1971 0.4341 0.2808 0.095 Uiso calc R 1 . . H
C3D 0.1305(3) 0.3861(5) 0.29717(19) 0.085(2) Uani d . 1 . . C
H3DA 0.1179 0.3591 0.2714 0.103 Uiso calc R 1 B . H
C4D 0.1030(2) 0.3819(4) 0.3295(2) 0.0676(19) Uani d . 1 B . C
C5D 0.1198(2) 0.4236(4) 0.36765(19) 0.0732(19) Uani d . 1 . . C
H5DA 0.0997 0.4207 0.3894 0.088 Uiso calc R 1 B . H
C6D 0.1667(2) 0.4698(4) 0.37340(17) 0.0651(18) Uani d . 1 B . C
H6DA 0.1787 0.4994 0.3987 0.078 Uiso calc R 1 . . H
C1E 0.43453(18) 0.1689(3) 0.45436(13) 0.0391(13) Uani d . 1 . . C
C2E 0.44459(19) 0.1813(3) 0.49705(14) 0.0451(14) Uani d . 1 B . C
H2EA 0.4510 0.2415 0.5082 0.054 Uiso calc R 1 . . H
C3E 0.4452(2) 0.1047(4) 0.52324(15) 0.0504(15) Uani d . 1 . . C
H3EA 0.4520 0.1122 0.5522 0.061 Uiso calc R 1 B . H
C4E 0.43560(19) 0.0171(3) 0.50590(15) 0.0449(14) Uani d . 1 B . C
C5E 0.42481(19) 0.0038(4) 0.46301(15) 0.0498(14) Uani d . 1 . . C
H5EA 0.4178 -0.0564 0.4521 0.060 Uiso calc R 1 B . H
C6E 0.42453(19) 0.0800(3) 0.43661(15) 0.0476(14) Uani d . 1 B . C
H6EA 0.4178 0.0725 0.4076 0.057 Uiso calc R 1 . . H
C1F 0.5155(2) 0.2297(4) 0.36378(14) 0.0468(14) Uani d . 1 . . C
C2F 0.5372(2) 0.3079(4) 0.38534(16) 0.0581(16) Uani d . 1 B . C
H2FA 0.5169 0.3480 0.3992 0.070 Uiso calc R 1 . . H
C3F 0.5890(2) 0.3257(4) 0.38598(17) 0.0606(17) Uani d . 1 . . C
H3FA 0.6042 0.3781 0.4001 0.073 Uiso calc R 1 B . H
C4F 0.6178(2) 0.2654(4) 0.36563(16) 0.0568(16) Uani d . 1 B . C
C5F 0.5966(2) 0.1888(4) 0.34391(16) 0.0638(17) Uani d . 1 . . C
H5FA 0.6170 0.1494 0.3299 0.077 Uiso calc R 1 B . H
C6F 0.5447(2) 0.1702(4) 0.34301(16) 0.0631(18) Uani d . 1 B . C
H6FA 0.5297 0.1181 0.3285 0.076 Uiso calc R 1 . . H
N1S 0.3878(5) 0.1431(10) 0.2711(4) 0.124(5) Uiso d P 0.50 . . N
C1S 0.4197(10) 0.0954(19) 0.2673(8) 0.195(10) Uiso d P 0.50 . . C
C2S 0.4643(6) 0.0193(12) 0.2683(5) 0.129(6) Uiso d P 0.50 . . C
H2SA 0.4521 -0.0339 0.2513 0.193 Uiso calc PR 0.50 . . H
H2SB 0.4745 -0.0012 0.2968 0.193 Uiso calc PR 0.50 . . H
H2SC 0.4934 0.0470 0.2577 0.193 Uiso calc PR 0.50 . . H
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'
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O11 Cu1 N1A 97.38(15) y
O11 Cu1 N2A 166.81(18) y
O11 Cu1 N3A 95.11(15) y
O11 Cu1 O21 95.13(14) y
N1A Cu1 N2A 82.48(16) y
N1A Cu1 N3A 161.26(17) y
N1A Cu1 O21 96.90(14) y
N2A Cu1 N3A 82.18(17) y
N2A Cu1 O21 97.99(16) y
N3A Cu1 O21 95.83(15) y
O22 Cu2 N1B 96.48(16) y
O22 Cu2 N2BA 178.7(3) y
O22 Cu2 N2BB 159.4(2) y
O22 Cu2 N3B 95.85(15) y
O22 Cu2 O12 99.52(14) y
N1B Cu2 N2BA 84.7(3) y
N1B Cu2 N2BB 81.9(2) y
N1B Cu2 N3B 163.39(17) y
N1B Cu2 O12 95.74(16) y
N2BA Cu2 O12 79.8(3) y
N2BA Cu2 N3B 83.0(3) y
N2BB Cu2 N3B 82.7(2) y
N2BB Cu2 O12 101.1(2) y
N3B Cu2 O12 93.15(14) y
O13A Cl1 O14A 118.6(5) ?
O13A Cl1 O12A 109.9(4) ?
O14A Cl1 O12A 110.6(4) ?
O13A Cl1 O11A 101.5(5) ?
O14A Cl1 O11A 104.0(4) ?
O12A Cl1 O11A 111.7(4) ?
O22B Cl2 O23B 110.4(3) ?
O23A Cl2 O24A 110.5(2) ?
O22B Cl2 O24B 109.8(3) ?
O23B Cl2 O24B 109.2(3) ?
O23A Cl2 O21A 110.7(2) ?
O22B Cl2 O21A 110.2(3) ?
O23B Cl2 O21A 109.0(3) ?
O24A Cl2 O21A 108.5(2) ?
O24B Cl2 O21A 108.2(2) ?
O23A Cl2 O22A 110.0(2) ?
O24A Cl2 O22A 108.7(2) ?
O21A Cl2 O22A 108.4(2) ?
O12 P1 O11 121.5(2) ?
O12 P1 O14 105.46(19) ?
O11 P1 O14 110.0(2) ?
O12 P1 O13 111.1(2) ?
O11 P1 O13 102.95(19) ?
O14 P1 O13 104.87(19) ?
O22 P2 O21 121.0(2) ?
O22 P2 O24 110.5(2) ?
O21 P2 O24 104.96(19) ?
O22 P2 O23 102.91(18) ?
O21 P2 O23 112.41(19) ?
O24 P2 O23 103.92(18) ?
P1 O11 Cu1 173.3(2) ?
P1 O12 Cu2 134.1(2) ?
C1C O13 P1 128.9(3) ?
C1D O14 P1 122.5(3) ?
P2 O21 Cu1 135.5(2) ?
P2 O22 Cu2 171.0(2) ?
C1E O23 P2 127.1(3) ?
C1F O24 P2 128.3(3) ?
C5A N1A C1A 118.8(4) ?
C5A N1A Cu1 116.2(3) ?
C1A N1A Cu1 124.9(3) ?
C6A N2A C7A 117.3(4) ?
C6A N2A Cu1 112.0(3) ?
C7A N2A Cu1 109.1(3) ?
C6A N2A H2AB 105.8 ?
C7A N2A H2AB 105.8 ?
Cu1 N2A H2AB 105.8 ?
C12A N3A C8A 118.5(4) ?
C12A N3A Cu1 126.0(4) ?
C8A N3A Cu1 115.3(3) ?
C1B N1B C5B 118.4(5) ?
C1B N1B Cu2 127.4(4) ?
C5B N1B Cu2 114.1(3) ?
C6B N2BB C7B 121.1(6) ?
C6B N2BB Cu2 111.1(5) ?
C7B N2BB Cu2 110.4(5) ?
C6B N2BB H2BB 104.1 ?
C7B N2BB H2BB 104.1 ?
Cu2 N2BB H2BB 104.1 ?
C7B N2BA C6B 127.2(9) ?
C7B N2BA Cu2 109.3(7) ?
C6B N2BA Cu2 106.6(7) ?
C7B N2BA H2BC 103.7 ?
C6B N2BA H2BC 103.7 ?
Cu2 N2BA H2BC 103.7 ?
C8B N3B C12B 120.7(4) ?
C8B N3B Cu2 112.3(3) ?
C12B N3B Cu2 126.8(3) ?
O1C N1C O2C 124.9(5) ?
O1C N1C C4C 118.2(4) ?
O2C N1C C4C 116.9(4) ?
O1D N1D O2D 124.6(7) ?
O1D N1D C4D 117.2(7) ?
O2D N1D C4D 118.1(7) ?
O2E N1E O1E 123.9(5) ?
O2E N1E C4E 117.4(5) ?
O1E N1E C4E 118.8(4) ?
O1F N1F O2F 123.7(5) ?
O1F N1F C4F 118.0(5) ?
O2F N1F C4F 118.3(5) ?
N1A C1A C2A 122.1(5) ?
N1A C1A H1AA 118.9 ?
C2A C1A H1AA 118.9 ?
C3A C2A C1A 118.6(5) ?
C3A C2A H2AA 120.7 ?
C1A C2A H2AA 120.7 ?
C2A C3A C4A 120.0(5) ?
C2A C3A H3AA 120.0 ?
C4A C3A H3AA 120.0 ?
C5A C4A C3A 118.4(5) ?
C5A C4A H4AA 120.8 ?
C3A C4A H4AA 120.8 ?
N1A C5A C4A 122.1(5) ?
N1A C5A C6A 115.0(4) ?
C4A C5A C6A 123.0(5) ?
N2A C6A C5A 111.5(4) ?
N2A C6A H6AA 109.3 ?
C5A C6A H6AA 109.3 ?
N2A C6A H6AB 109.3 ?
C5A C6A H6AB 109.3 ?
H6AA C6A H6AB 108.0 ?
N2A C7A C8A 109.6(5) ?
N2A C7A H7AA 109.8 ?
C8A C7A H7AA 109.8 ?
N2A C7A H7AB 109.8 ?
C8A C7A H7AB 109.8 ?
H7AA C7A H7AB 108.2 ?
N3A C8A C9A 122.2(5) ?
N3A C8A C7A 114.3(4) ?
C9A C8A C7A 123.5(5) ?
C8A C9A C10A 117.8(6) ?
C8A C9A H9AA 121.1 ?
C10A C9A H9AA 121.1 ?
C11A C10A C9A 120.1(6) ?
C11A C10A H10A 120.0 ?
C9A C10A H10A 120.0 ?
C12A C11A C10A 118.4(6) ?
C12A C11A H11A 120.8 ?
C10A C11A H11A 120.8 ?
N3A C12A C11A 123.0(6) ?
N3A C12A H12A 118.5 ?
C11A C12A H12A 118.5 ?
N1B C1B C2B 122.7(6) ?
N1B C1B H1BA 118.6 ?
C2B C1B H1BA 118.6 ?
C1B C2B C3B 118.6(7) ?
C1B C2B H2BA 120.7 ?
C3B C2B H2BA 120.7 ?
C4B C3B C2B 119.1(6) ?
C4B C3B H3BA 120.4 ?
C2B C3B H3BA 120.4 ?
C3B C4B C5B 119.9(6) ?
C3B C4B H4BA 120.1 ?
C5B C4B H4BA 120.1 ?
N1B C5B C4B 121.2(5) ?
N1B C5B C6B 115.4(4) ?
C4B C5B C6B 123.4(5) ?
N2BA C6B C5B 116.4(6) ?
N2BB C6B C5B 109.9(5) ?
N2BA C6B H6B 127.7 ?
N2BB C6B H6B 124.1 ?
C5B C6B H6B 116.0 ?
N2BA C7B C8B 114.4(6) ?
N2BB C7B C8B 109.9(5) ?
N2BA C7B H7B 129.5 ?
N2BB C7B H7B 122.7 ?
C8B C7B H7B 116.1 ?
N3B C8B C9B 119.9(5) ?
N3B C8B C7B 117.4(4) ?
C9B C8B C7B 122.7(5) ?
C10B C9B C8B 119.8(5) ?
C10B C9B H9BA 120.1 ?
C8B C9B H9BA 120.1 ?
C10B C11B C12B 118.2(5) ?
C10B C11B H11B 120.9 ?
C12B C11B H11B 120.9 ?
N3B C12B C11B 121.2(5) ?
N3B C12B H12B 119.4 ?
C11B C12B H12B 119.4 ?
C9B C10B C11B 120.1(5) ?
C9B C10B H10B 120.0 ?
C11B C10B H10B 120.0 ?
O13 C1C C6C 115.5(4) ?
O13 C1C C2C 123.8(4) ?
C6C C1C C2C 120.8(4) ?
C3C C2C C1C 119.2(4) ?
C3C C2C H2CA 120.4 ?
C1C C2C H2CA 120.4 ?
C4C C3C C2C 118.8(5) ?
C4C C3C H3CA 120.6 ?
C2C C3C H3CA 120.6 ?
C5C C4C C3C 122.5(5) ?
C5C C4C N1C 118.4(4) ?
C3C C4C N1C 119.1(4) ?
C4C C5C C6C 118.4(5) ?
C4C C5C H5CA 120.8 ?
C6C C5C H5CA 120.8 ?
C5C C6C C1C 120.3(5) ?
C5C C6C H6CA 119.8 ?
C1C C6C H6CA 119.8 ?
C6D C1D C2D 122.8(5) ?
C6D C1D O14 120.4(5) ?
C2D C1D O14 116.8(5) ?
C1D C2D C3D 119.2(6) ?
C1D C2D H2DA 120.4 ?
C3D C2D H2DA 120.4 ?
C4D C3D C2D 119.0(6) ?
C4D C3D H3DA 120.5 ?
C2D C3D H3DA 120.5 ?
C3D C4D C5D 122.0(6) ?
C3D C4D N1D 120.3(6) ?
C5D C4D N1D 117.7(6) ?
C4D C5D C6D 119.4(6) ?
C4D C5D H5DA 120.3 ?
C6D C5D H5DA 120.3 ?
C1D C6D C5D 117.5(5) ?
C1D C6D H6DA 121.2 ?
C5D C6D H6DA 121.2 ?
C2E C1E O23 114.8(4) ?
C2E C1E C6E 121.6(4) ?
O23 C1E C6E 123.6(4) ?
C3E C2E C1E 119.8(5) ?
C3E C2E H2EA 120.1 ?
C1E C2E H2EA 120.1 ?
C4E C3E C2E 118.7(4) ?
C4E C3E H3EA 120.6 ?
C2E C3E H3EA 120.6 ?
C3E C4E C5E 122.0(5) ?
C3E C4E N1E 119.2(4) ?
C5E C4E N1E 118.8(4) ?
C6E C5E C4E 119.5(5) ?
C6E C5E H5EA 120.2 ?
C4E C5E H5EA 120.2 ?
C5E C6E C1E 118.3(4) ?
C5E C6E H6EA 120.9 ?
C1E C6E H6EA 120.9 ?
C6F C1F C2F 121.2(5) ?
C6F C1F O24 116.1(5) ?
C2F C1F O24 122.7(5) ?
C3F C2F C1F 119.1(5) ?
C3F C2F H2FA 120.4 ?
C1F C2F H2FA 120.4 ?
C4F C3F C2F 119.2(5) ?
C4F C3F H3FA 120.4 ?
C2F C3F H3FA 120.4 ?
C3F C4F C5F 122.0(5) ?
C3F C4F N1F 120.0(5) ?
C5F C4F N1F 117.9(5) ?
C4F C5F C6F 119.4(5) ?
C4F C5F H5FA 120.3 ?
C6F C5F H5FA 120.3 ?
C1F C6F C5F 119.1(5) ?
C1F C6F H6FA 120.5 ?
C5F C6F H6FA 120.5 ?
N1S C1S C2S 171(3) ?
C1S C2S H2SA 109.5 ?
C1S C2S H2SB 109.5 ?
H2SA C2S H2SB 109.5 ?
C1S C2S H2SC 109.5 ?
H2SA C2S H2SC 109.5 ?
H2SB C2S H2SC 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1A 1.983(4) y
Cu1 N2A 1.998(4) y
Cu1 N3A 1.968(4) y
Cu1 O11 1.954(3) y
Cu1 O21 2.189(4) y
Cu2 N1B 1.981(4) y
Cu2 N2BA 2.066(11) y
Cu2 N2BB 1.980(7) y
Cu2 N3B 1.985(4) y
Cu2 O12 2.244(3) y
Cu2 O22 1.929(3) y
Cl1 O13A 1.312(7) ?
Cl1 O14A 1.354(6) ?
Cl1 O12A 1.388(6) ?
Cl1 O11A 1.449(7) ?
Cl2 O23A 1.388(3) ?
Cl2 O22B 1.392(3) ?
Cl2 O23B 1.401(3) ?
Cl2 O24A 1.401(3) ?
Cl2 O24B 1.408(3) ?
Cl2 O21A 1.410(2) ?
Cl2 O22A 1.411(3) ?
P1 O12 1.459(4) y
P1 O11 1.474(3) y
P1 O14 1.590(3) y
P1 O13 1.617(3) y
P2 O22 1.471(3) y
P2 O21 1.473(4) y
P2 O24 1.594(4) y
P2 O23 1.610(3) y
O13 C1C 1.371(5) ?
O14 C1D 1.398(6) ?
O23 C1E 1.384(5) ?
O24 C1F 1.393(6) ?
O1C N1C 1.214(5) ?
O2C N1C 1.222(5) ?
O1D N1D 1.215(9) ?
O2D N1D 1.228(9) ?
O1E N1E 1.214(6) ?
O2E N1E 1.208(5) ?
O1F N1F 1.215(7) ?
O2F N1F 1.227(7) ?
N1A C5A 1.339(6) ?
N1A C1A 1.345(6) ?
N2A C6A 1.457(6) ?
N2A C7A 1.458(6) ?
N2A H2AB 0.9100 ?
N3A C12A 1.340(7) ?
N3A C8A 1.343(6) ?
N1B C1B 1.319(7) ?
N1B C5B 1.338(6) ?
N2BB C6B 1.428(8) ?
N2BB C7B 1.435(9) ?
N2BB H2BB 0.9100 ?
N2BA C7B 1.356(11) ?
N2BA C6B 1.426(12) ?
N2BA H2BC 0.9100 ?
N3B C8B 1.334(6) ?
N3B C12B 1.335(6) ?
N1C C4C 1.484(6) ?
N1D C4D 1.461(8) ?
N1E C4E 1.477(6) ?
N1F C4F 1.475(7) ?
C1A C2A 1.374(7) ?
C1A H1AA 0.9300 ?
C2A C3A 1.370(8) ?
C2A H2AA 0.9300 ?
C3A C4A 1.377(7) ?
C3A H3AA 0.9300 ?
C4A C5A 1.377(7) ?
C4A H4AA 0.9300 ?
C5A C6A 1.496(7) ?
C6A H6AA 0.9700 ?
C6A H6AB 0.9700 ?
C7A C8A 1.502(8) ?
C7A H7AA 0.9700 ?
C7A H7AB 0.9700 ?
C8A C9A 1.378(8) ?
C9A C10A 1.393(9) ?
C9A H9AA 0.9300 ?
C10A C11A 1.371(9) ?
C10A H10A 0.9300 ?
C11A C12A 1.362(7) ?
C11A H11A 0.9300 ?
C12A H12A 0.9300 ?
C1B C2B 1.367(8) ?
C1B H1BA 0.9300 ?
C2B C3B 1.370(10) ?
C2B H2BA 0.9300 ?
C3B C4B 1.341(9) ?
C3B H3BA 0.9300 ?
C4B C5B 1.377(7) ?
C4B H4BA 0.9300 ?
C5B C6B 1.503(8) ?
C6B H6B 0.9737 ?
C7B C8B 1.487(7) ?
C7B H7B 0.9576 ?
C8B C9B 1.391(7) ?
C9B C10B 1.356(8) ?
C9B H9BA 0.9300 ?
C11B C10B 1.374(8) ?
C11B C12B 1.387(7) ?
C11B H11B 0.9300 ?
C12B H12B 0.9300 ?
C10B H10B 0.9300 ?
C1C C6C 1.381(6) ?
C1C C2C 1.387(6) ?
C2C C3C 1.384(7) ?
C2C H2CA 0.9300 ?
C3C C4C 1.382(6) ?
C3C H3CA 0.9300 ?
C4C C5C 1.371(7) ?
C5C C6C 1.378(7) ?
C5C H5CA 0.9300 ?
C6C H6CA 0.9300 ?
C1D C6D 1.359(7) ?
C1D C2D 1.361(7) ?
C2D C3D 1.369(8) ?
C2D H2DA 0.9300 ?
C3D C4D 1.344(8) ?
C3D H3DA 0.9300 ?
C4D C5D 1.376(8) ?
C5D C6D 1.380(8) ?
C5D H5DA 0.9300 ?
C6D H6DA 0.9300 ?
C1E C2E 1.371(6) ?
C1E C6E 1.391(6) ?
C2E C3E 1.370(7) ?
C2E H2EA 0.9300 ?
C3E C4E 1.368(7) ?
C3E H3EA 0.9300 ?
C4E C5E 1.380(6) ?
C5E C6E 1.371(7) ?
C5E H5EA 0.9300 ?
C6E H6EA 0.9300 ?
C1F C6F 1.369(7) ?
C1F C2F 1.384(7) ?
C2F C3F 1.378(7) ?
C2F H2FA 0.9300 ?
C3F C4F 1.362(7) ?
C3F H3FA 0.9300 ?
C4F C5F 1.365(8) ?
C5F C6F 1.381(8) ?
C5F H5FA 0.9300 ?
C6F H6FA 0.9300 ?
N1S C1S 1.09(3) ?
C1S C2S 1.59(3) ?
C2S H2SA 0.9600 ?
C2S H2SB 0.9600 ?
C2S H2SC 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2A H2AB O14A 5_656 0.91 2.28 3.134(8) 156
N2BB H2BB O22A . 0.91 2.10 2.934(8) 153
N2BA H2BC O12 . 0.91 2.31 2.769(11) 111
N2BA H2BC O11A 5_666 0.91 2.50 3.208(13) 135
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
O11 P1 O12 Cu2 -42.9(4)
O14 P1 O12 Cu2 -168.7(2)
O13 P1 O12 Cu2 78.2(3)
O22 Cu2 O12 P1 19.7(3)
N2BB Cu2 O12 P1 -159.9(3)
N1B Cu2 O12 P1 117.3(3)
N3B Cu2 O12 P1 -76.8(3)
N2BA Cu2 O12 P1 -159.1(4)
O12 P1 O13 C1C 41.4(5)
O14 P1 O13 C1C -72.0(4)
O12 P1 O14 C1D 160.1(4)
O11 P1 O14 C1D 27.6(4)
O13 P1 O14 C1D -82.5(4)
O22 P2 O21 Cu1 -53.0(4)
O23 P2 O21 Cu1 69.0(3)
O11 Cu1 O21 P2 40.6(3)
N3A Cu1 O21 P2 136.3(3)
N1A Cu1 O21 P2 -57.5(3)
N2A Cu1 O21 P2 -140.8(3)
O21 P2 O23 C1E 43.0(4)
O24 P2 O23 C1E -70.0(4)
O22 P2 O24 C1F 43.9(4)
O23 P2 O24 C1F -65.9(4)
O11 Cu1 N1A C5A 163.2(3)
N3A Cu1 N1A C5A 31.8(7)
N2A Cu1 N1A C5A -3.5(4)
O21 Cu1 N1A C5A -100.7(3)
O11 Cu1 N1A C1A -22.2(4)
N3A Cu1 N1A C1A -153.7(5)
O21 Cu1 N1A C1A 73.9(4)
O11 Cu1 N2A C6A -77.9(8)
N3A Cu1 N2A C6A -156.9(4)
N1A Cu1 N2A C6A 12.3(4)
O21 Cu1 N2A C6A 108.3(4)
O11 Cu1 N2A C7A 53.7(8)
N3A Cu1 N2A C7A -25.2(4)
N1A Cu1 N2A C7A 144.0(4)
O21 Cu1 N2A C7A -120.1(4)
O11 Cu1 N3A C12A 29.3(5)
N1A Cu1 N3A C12A 161.0(5)
N2A Cu1 N3A C12A -163.7(5)
O21 Cu1 N3A C12A -66.4(5)
O11 Cu1 N3A C8A -154.8(4)
N1A Cu1 N3A C8A -23.1(7)
N2A Cu1 N3A C8A 12.2(4)
O21 Cu1 N3A C8A 109.5(4)
O22 Cu2 N1B C1B 10.3(6)
N2BB Cu2 N1B C1B 169.6(7)
N3B Cu2 N1B C1B 148.0(7)
N2BA Cu2 N1B C1B -169.2(7)
O12 Cu2 N1B C1B -90.0(6)
N2BB Cu2 N1B C5B -14.9(4)
N3B Cu2 N1B C5B -36.5(9)
N2BA Cu2 N1B C5B 6.3(5)
O12 Cu2 N1B C5B 85.5(4)
O22 Cu2 N2BB C6B 111.4(7)
N1B Cu2 N2BB C6B 24.6(5)
N3B Cu2 N2BB C6B -161.5(5)
N2BA Cu2 N2BB C6B -71.8(11)
O12 Cu2 N2BB C6B -69.7(5)
O22 Cu2 N2BB C7B -111.4(7)
N1B Cu2 N2BB C7B 161.8(5)
N3B Cu2 N2BB C7B -24.3(5)
N2BA Cu2 N2BB C7B 65.4(11)
O12 Cu2 N2BB C7B 67.5(5)
N2BB Cu2 N2BA C7B -72.9(11)
N1B Cu2 N2BA C7B -154.0(7)
N3B Cu2 N2BA C7B 14.7(7)
O12 Cu2 N2BA C7B 109.2(7)
N2BB Cu2 N2BA C6B 67.8(11)
N1B Cu2 N2BA C6B -13.3(6)
N3B Cu2 N2BA C6B 155.5(7)
O12 Cu2 N2BA C6B -110.1(6)
N2BB Cu2 N3B C8B 15.7(4)
N1B Cu2 N3B C8B 37.2(8)
N2BA Cu2 N3B C8B -5.8(5)
O12 Cu2 N3B C8B -85.1(3)
O22 Cu2 N3B C12B -9.6(4)
N2BB Cu2 N3B C12B -168.9(5)
N1B Cu2 N3B C12B -147.4(6)
N2BA Cu2 N3B C12B 169.7(5)
O12 Cu2 N3B C12B 90.3(4)
C7A N2A C6A C5A -145.8(5)
Cu1 N2A C6A C5A -18.4(6)
N1A C5A C6A N2A 16.2(7)
C4A C5A C6A N2A -164.2(5)
C6A N2A C7A C8A 161.9(5)
Cu1 N2A C7A C8A 33.1(5)
N2A C7A C8A N3A -24.8(7)
N2A C7A C8A C9A 155.5(5)
C7B N2BA C6B N2BB 64.9(12)
Cu2 N2BA C6B N2BB -66.5(10)
C7B N2BA C6B C5B 149.6(9)
Cu2 N2BA C6B C5B 18.2(9)
C7B N2BB C6B N2BA -52.7(11)
Cu2 N2BB C6B N2BA 79.3(11)
C7B N2BB C6B C5B -161.1(6)
Cu2 N2BB C6B C5B -29.1(7)
N1B C5B C6B N2BA -14.7(9)
C4B C5B C6B N2BA 164.5(7)
N1B C5B C6B N2BB 17.8(8)
C4B C5B C6B N2BB -163.0(6)
C6B N2BA C7B N2BB -62.5(12)
Cu2 N2BA C7B N2BB 67.9(10)
C6B N2BA C7B C8B -150.8(9)
Cu2 N2BA C7B C8B -20.4(9)
C6B N2BB C7B N2BA 55.4(11)
Cu2 N2BB C7B N2BA -76.8(11)
C6B N2BB C7B C8B 160.0(6)
Cu2 N2BB C7B C8B 27.7(7)
C12B N3B C8B C9B -0.5(8)
Cu2 N3B C8B C7B -3.9(6)
N2BA C7B C8B N3B 17.2(9)
N2BB C7B C8B N3B -16.0(8)
N2BA C7B C8B C9B -161.9(7)
N2BB C7B C8B C9B 164.9(6)
P1 O13 C1C C6C -165.6(4)
P1 O13 C1C C2C 13.7(7)
P1 O14 C1D C6D 78.2(6)
P1 O14 C1D C2D -104.5(5)
O1D N1D C4D C3D 11.1(10)
O2D N1D C4D C3D -170.0(7)
O1D N1D C4D C5D -169.8(6)
