#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/01/4340171.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_4340171
loop_
_publ_author_name
'Kato, Merii'
'Tanase, Tomoaki'
'Mikuriya, Masahiro'
_publ_section_title
;
 Dinuclear copper(II) complexes with {Cu2(mu-hydroxo)bis(mu-carboxylato)}+
 cores and their reactions with sugar phosphate esters: A substrate
 binding model of fructose-1,6-bisphosphatase.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2925
_journal_page_last               2941
_journal_paper_doi               10.1021/ic051942d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C57.5 H58 Cl3 Cu2 N7 O12'
_chemical_formula_weight         1272.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.56(2)
_cell_angle_beta                 92.28(2)
_cell_angle_gamma                80.32(2)
_cell_formula_units_Z            2
_cell_length_a                   14.203(1)
_cell_length_b                   18.0006(5)
_cell_length_c                   11.475(2)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2811.3(6)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.7452
_diffrn_measured_fraction_theta_max 0.7452
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26554
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8948
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.0160
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.03000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                8948
_reflns_number_total             9603
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic051942dsi20060202_013414.cif
_cod_data_source_block           '[Cu2(OH)(XDK)(phen)2]NO3_compound_4'
_cod_original_cell_volume        2811.5(5)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C57.50 H58 Cl3 Cu2 N7 O12 '
_cod_database_code               4340171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu(1) Cu 0.19391(3) 0.22935(2) 0.87790(4) 0.02522(10) Uani 1.00 d .
Cu(2) Cu 0.23420(3) 0.18659(2) 0.59908(4) 0.0270(1) Uani 1.00 d .
Cl(1) Cl 0.7154(1) 0.26980(8) 0.3117(1) 0.0833(5) Uani 1.00 d .
Cl(2) Cl 0.8292(1) 0.24118(9) 0.5189(1) 0.0793(5) Uani 1.00 d .
Cl(3) Cl 0.6409(3) 0.4274(3) 0.5889(4) 0.132(1) Uani 0.50 d P
Cl(4) Cl 0.5107(4) 0.3865(3) 0.4120(4) 0.142(2) Uani 0.50 d P
O(1) O 0.1608(2) 0.1726(1) 0.7243(2) 0.0286(6) Uani 1.00 d .
O(101) O 0.3324(2) 0.1724(1) 0.8713(2) 0.0275(6) Uani 1.00 d .
O(102) O 0.3612(2) 0.1596(1) 0.6767(2) 0.0290(6) Uani 1.00 d .
O(103) O 0.5097(2) 0.2628(1) 1.0062(2) 0.0321(6) Uani 1.00 d .
O(104) O 0.5624(2) 0.2202(1) 0.6077(2) 0.0305(6) Uani 1.00 d .
O(201) O 0.1724(2) 0.3334(1) 0.8267(2) 0.0293(6) Uani 1.00 d .
O(202) O 0.1780(2) 0.3050(1) 0.6262(2) 0.0305(6) Uani 1.00 d .
O(203) O 0.2629(2) 0.4833(1) 0.9830(2) 0.0309(6) Uani 1.00 d .
O(204) O 0.3109(2) 0.4313(1) 0.5833(2) 0.0361(7) Uani 1.00 d .
O(301) O 0.8249(2) -0.0022(2) 0.3261(3) 0.0591(10) Uani 1.00 d .
O(302) O 0.8416(4) -0.0409(2) 0.1401(4) 0.113(2) Uani 1.00 d .
O(303) O 0.8192(3) 0.0777(2) 0.2115(4) 0.072(1) Uani 1.00 d .
N(1) N 0.0731(2) 0.2136(2) 0.9596(3) 0.0324(8) Uani 1.00 d .
N(2) N 0.2157(2) 0.2883(2) 1.0462(2) 0.0277(7) Uani 1.00 d .
N(3) N 0.1565(2) 0.1253(2) 0.4658(3) 0.0335(8) Uani 1.00 d .
N(4) N 0.3081(2) 0.1898(2) 0.4549(3) 0.0346(8) Uani 1.00 d .
N(101) N 0.5367(2) 0.2402(1) 0.8069(2) 0.0234(7) Uani 1.00 d .
N(201) N 0.2871(2) 0.4613(1) 0.7833(2) 0.0251(7) Uani 1.00 d .
N(301) N 0.8294(2) 0.0127(2) 0.2264(3) 0.0387(9) Uani 1.00 d .
C(1) C 0.0027(3) 0.1762(2) 0.9116(4) 0.044(1) Uani 1.00 d .
C(2) C -0.0663(3) 0.1625(3) 0.9835(5) 0.059(1) Uani 1.00 d .
C(3) C -0.0649(3) 0.1869(2) 1.1041(5) 0.051(1) Uani 1.00 d .
C(4) C 0.0085(3) 0.2274(2) 1.1567(4) 0.043(1) Uani 1.00 d .
C(5) C 0.0208(4) 0.2552(2) 1.2839(4) 0.049(1) Uani 1.00 d .
C(6) C 0.0914(4) 0.2938(2) 1.3275(3) 0.051(1) Uani 1.00 d .
C(7) C 0.1599(3) 0.3102(2) 1.2501(3) 0.0385(10) Uani 1.00 d .
C(8) C 0.2343(3) 0.3527(2) 1.2885(3) 0.050(1) Uani 1.00 d .
C(9) C 0.2943(3) 0.3632(2) 1.2059(4) 0.046(1) Uani 1.00 d .
C(10) C 0.2843(3) 0.3292(2) 1.0850(3) 0.039(1) Uani 1.00 d .
C(11) C 0.1524(3) 0.2809(2) 1.1278(3) 0.0300(9) Uani 1.00 d .
C(12) C 0.0754(3) 0.2399(2) 1.0807(3) 0.0315(9) Uani 1.00 d .
C(13) C 0.0792(3) 0.0962(2) 0.4736(4) 0.044(1) Uani 1.00 d .
C(14) C 0.0326(4) 0.0569(2) 0.3725(4) 0.055(1) Uani 1.00 d .
C(15) C 0.0693(4) 0.0471(2) 0.2628(4) 0.063(1) Uani 1.00 d .
C(16) C 0.1523(4) 0.0772(2) 0.2489(4) 0.051(1) Uani 1.00 d .
C(17) C 0.1958(4) 0.0735(2) 0.1365(4) 0.059(1) Uani 1.00 d .
C(18) C 0.2729(4) 0.1062(3) 0.1317(4) 0.062(1) Uani 1.00 d .
C(19) C 0.3174(3) 0.1466(2) 0.2375(3) 0.049(1) Uani 1.00 d .
C(20) C 0.3945(4) 0.1824(3) 0.2388(4) 0.061(1) Uani 1.00 d .
C(21) C 0.4293(3) 0.2199(3) 0.3461(4) 0.060(1) Uani 1.00 d .
C(22) C 0.3833(3) 0.2242(3) 0.4531(4) 0.048(1) Uani 1.00 d .
C(23) C 0.2749(3) 0.1504(2) 0.3481(3) 0.0360(9) Uani 1.00 d .
C(24) C 0.1930(3) 0.1159(2) 0.3551(3) 0.0357(9) Uani 1.00 d .
C(101) C 0.3788(2) 0.1419(2) 0.7761(3) 0.0250(8) Uani 1.00 d .
C(102) C 0.5416(2) 0.2172(2) 0.9160(3) 0.0264(8) Uani 1.00 d .
C(103) C 0.5672(2) 0.1931(2) 0.6961(3) 0.0248(8) Uani 1.00 d .
C(104) C 0.4049(3) 0.0043(2) 0.7638(4) 0.038(1) Uani 1.00 d .
C(105) C 0.6428(3) 0.1348(2) 1.0337(3) 0.038(1) Uani 1.00 d .
C(106) C 0.6789(3) 0.0782(2) 0.5861(4) 0.040(1) Uani 1.00 d .
C(107) C 0.4601(3) 0.0740(2) 0.7783(3) 0.0272(8) Uani 1.00 d .
C(108) C 0.5137(3) 0.0822(2) 0.8987(3) 0.0283(8) Uani 1.00 d .
C(109) C 0.5897(3) 0.1347(2) 0.9146(3) 0.0277(8) Uani 1.00 d .
C(110) C 0.6597(3) 0.1063(2) 0.8113(3) 0.0316(9) Uani 1.00 d .
C(111) C 0.6092(3) 0.1091(2) 0.6917(3) 0.0294(9) Uani 1.00 d .
C(112) C 0.5290(3) 0.0581(2) 0.6753(3) 0.0306(9) Uani 1.00 d .
C(201) C 0.1488(2) 0.3465(2) 0.7253(3) 0.0254(8) Uani 1.00 d .
C(202) C 0.2310(2) 0.4908(2) 0.8867(3) 0.0244(8) Uani 1.00 d .
C(203) C 0.2583(3) 0.4641(2) 0.6661(3) 0.0280(8) Uani 1.00 d .
C(204) C -0.0210(3) 0.3795(2) 0.6980(3) 0.0371(10) Uani 1.00 d .
C(205) C 0.1033(3) 0.5955(2) 0.9863(4) 0.0362(10) Uani 1.00 d .
C(206) C 0.1658(3) 0.5488(2) 0.5457(4) 0.043(1) Uani 1.00 d .
C(207) C 0.0702(2) 0.4167(2) 0.7235(3) 0.0263(8) Uani 1.00 d .
C(208) C 0.0594(3) 0.4769(2) 0.8454(3) 0.0307(9) Uani 1.00 d .
C(209) C 0.1316(3) 0.5336(2) 0.8688(3) 0.0302(9) Uani 1.00 d .
C(210) C 0.1331(3) 0.5721(2) 0.7651(3) 0.0329(9) Uani 1.00 d .
C(211) C 0.1605(3) 0.5103(2) 0.6502(3) 0.0308(9) Uani 1.00 d .
C(212) C 0.0850(3) 0.4569(2) 0.6249(3) 0.0310(9) Uani 1.00 d .
C(301) C 0.4114(2) 0.3505(2) 0.7950(3) 0.0234(8) Uani 1.00 d .
C(302) C 0.5062(2) 0.3220(2) 0.8119(3) 0.0254(8) Uani 1.00 d .
C(303) C 0.5755(3) 0.3700(2) 0.8361(4) 0.0342(9) Uani 1.00 d .
C(304) C 0.5455(3) 0.4490(2) 0.8469(4) 0.041(1) Uani 1.00 d .
C(305) C 0.4512(3) 0.4797(2) 0.8294(3) 0.0346(9) Uani 1.00 d .
C(306) C 0.3860(2) 0.4296(2) 0.8025(3) 0.0245(8) Uani 1.00 d .
C(307) C 0.6788(3) 0.3379(2) 0.8491(4) 0.047(1) Uani 1.00 d .
C(308) C 0.4207(3) 0.5654(2) 0.8410(4) 0.046(1) Uani 1.00 d .
C(401) C 0.7333(4) 0.2143(3) 0.4221(5) 0.062(1) Uani 1.00 d .
C(402) C 0.5505(8) 0.436(1) 0.526(1) 0.149(6) Uani 0.50 d P
H(1) H 0.1850 0.1262 0.7265 0.0208 Uiso 1.00 calc .
H(2) H -0.0009 0.1587 0.8272 0.0527 Uiso 1.00 calc .
H(3) H -0.1155 0.1353 0.9471 0.0704 Uiso 1.00 calc .
H(4) H -0.1113 0.1767 1.1526 0.0610 Uiso 1.00 calc .
H(5) H -0.0218 0.2452 1.3380 0.0588 Uiso 1.00 calc .
H(6) H 0.0977 0.3110 1.4117 0.0606 Uiso 1.00 calc .
H(7) H 0.2428 0.3737 1.3714 0.0591 Uiso 1.00 calc .
H(8) H 0.3434 0.3933 1.2315 0.0556 Uiso 1.00 calc .
H(9) H 0.3282 0.3353 1.0291 0.0460 Uiso 1.00 calc .
H(10) H 0.0525 0.1022 0.5510 0.0532 Uiso 1.00 calc .
H(11) H -0.0241 0.0375 0.3815 0.0665 Uiso 1.00 calc .
H(12) H 0.0397 0.0200 0.1938 0.0758 Uiso 1.00 calc .
H(13) H 0.1681 0.0476 0.0644 0.0700 Uiso 1.00 calc .
H(14) H 0.2985 0.1024 0.0552 0.0745 Uiso 1.00 calc .
H(15) H 0.4240 0.1823 0.1658 0.0737 Uiso 1.00 calc .
H(16) H 0.4846 0.2441 0.3475 0.0725 Uiso 1.00 calc .
H(17) H 0.4058 0.2527 0.5267 0.0557 Uiso 1.00 calc .
H(18) H 0.3650 0.3172 0.7787 0.0279 Uiso 1.00 calc .
H(19) H 0.5911 0.4829 0.8670 0.0477 Uiso 1.00 calc .
H(20) H 0.4683 0.1029 0.9612 0.0336 Uiso 1.00 calc .
H(21) H 0.5441 0.0321 0.9049 0.0336 Uiso 1.00 calc .
H(22) H 0.7076 0.1385 0.8224 0.0376 Uiso 1.00 calc .
H(23) H 0.6885 0.0546 0.8096 0.0376 Uiso 1.00 calc .
H(24) H 0.5590 0.0056 0.6621 0.0360 Uiso 1.00 calc .
H(25) H 0.4931 0.0659 0.6060 0.0360 Uiso 1.00 calc .
H(26) H -0.0027 0.5065 0.8487 0.0367 Uiso 1.00 calc .
H(27) H 0.0665 0.4495 0.9075 0.0367 Uiso 1.00 calc .
H(28) H 0.0718 0.6004 0.7559 0.0392 Uiso 1.00 calc .
H(29) H 0.1788 0.6062 0.7810 0.0392 Uiso 1.00 calc .
H(30) H 0.1037 0.4179 0.5545 0.0372 Uiso 1.00 calc .
H(31) H 0.0259 0.4869 0.6112 0.0372 Uiso 1.00 calc .
H(32) H 0.3609 0.0140 0.8280 0.0446 Uiso 1.00 calc .
H(33) H 0.3705 -0.0016 0.6898 0.0446 Uiso 1.00 calc .
H(34) H 0.4485 -0.0416 0.7636 0.0446 Uiso 1.00 calc .
H(35) H 0.6738 0.0838 1.0336 0.0458 Uiso 1.00 calc .
H(36) H 0.6891 0.1683 1.0427 0.0458 Uiso 1.00 calc .
H(37) H 0.5985 0.1525 1.0979 0.0458 Uiso 1.00 calc .
H(38) H 0.7048 0.0257 0.5836 0.0483 Uiso 1.00 calc .
H(39) H 0.6455 0.0815 0.5134 0.0483 Uiso 1.00 calc .
H(40) H 0.7286 0.1082 0.5960 0.0483 Uiso 1.00 calc .
H(41) H -0.0745 0.4186 0.6959 0.0440 Uiso 1.00 calc .
H(42) H -0.0146 0.3431 0.6227 0.0440 Uiso 1.00 calc .
H(43) H -0.0296 0.3537 0.7592 0.0440 Uiso 1.00 calc .
H(44) H 0.1482 0.6302 1.0021 0.0432 Uiso 1.00 calc .
H(45) H 0.0415 0.6231 0.9777 0.0432 Uiso 1.00 calc .
H(46) H 0.1034 0.5707 1.0509 0.0432 Uiso 1.00 calc .
H(47) H 0.2124 0.5822 0.5629 0.0520 Uiso 1.00 calc .
H(48) H 0.1841 0.5098 0.4748 0.0520 Uiso 1.00 calc .
H(49) H 0.1056 0.5776 0.5341 0.0520 Uiso 1.00 calc .
H(50) H 0.6860 0.3120 0.9142 0.0574 Uiso 1.00 calc .
H(51) H 0.7010 0.3008 0.7777 0.0574 Uiso 1.00 calc .
H(52) H 0.7161 0.3778 0.8653 0.0574 Uiso 1.00 calc .
H(53) H 0.4738 0.5921 0.8599 0.0576 Uiso 1.00 calc .
H(54) H 0.3930 0.5752 0.7673 0.0576 Uiso 1.00 calc .
H(55) H 0.3738 0.5859 0.9028 0.0576 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
O(1) Cu(1) O(101) 94.49(10) yes
O(1) Cu(1) O(201) 93.36(9) yes
O(1) Cu(1) N(1) 93.4(1) yes
O(1) Cu(1) N(2) 174.1(1) yes
O(101) Cu(1) O(201) 116.1(1) yes
O(101) Cu(1) N(1) 131.2(1) yes
O(101) Cu(1) N(2) 89.9(1) yes
O(201) Cu(1) N(1) 111.4(1) yes
O(201) Cu(1) N(2) 88.2(1) yes
N(1) Cu(1) N(2) 80.7(1) yes
O(1) Cu(2) O(102) 94.8(1) yes
O(1) Cu(2) O(202) 93.44(10) yes
O(1) Cu(2) N(3) 93.7(1) yes
O(1) Cu(2) N(4) 173.3(1) yes
O(102) Cu(2) O(202) 116.49(10) yes
O(102) Cu(2) N(3) 133.4(1) yes
O(102) Cu(2) N(4) 87.1(1) yes
O(202) Cu(2) N(3) 108.6(1) yes
O(202) Cu(2) N(4) 91.4(1) yes
N(3) Cu(2) N(4) 80.5(1) yes
Cu(1) O(1) Cu(2) 112.7(1) yes
Cu(1) O(101) C(101) 124.4(2) yes
Cu(2) O(102) C(101) 129.4(2) yes
Cu(1) O(201) C(201) 128.8(2) yes
Cu(2) O(202) C(201) 123.5(2) yes
Cu(1) N(1) C(1) 129.2(3) yes
Cu(1) N(1) C(12) 111.9(3) yes
C(1) N(1) C(12) 118.5(4) yes
Cu(1) N(2) C(10) 127.8(3) yes
Cu(1) N(2) C(11) 113.7(2) yes
C(10) N(2) C(11) 118.4(3) yes
Cu(2) N(3) C(13) 129.7(3) yes
Cu(2) N(3) C(24) 112.8(3) yes
C(13) N(3) C(24) 117.5(3) yes
Cu(2) N(4) C(22) 127.5(3) yes
Cu(2) N(4) C(23) 114.0(3) yes
C(22) N(4) C(23) 118.5(3) yes
C(102) N(101) C(103) 125.8(3) yes
C(102) N(101) C(302) 117.0(3) yes
C(103) N(101) C(302) 116.8(3) yes
C(202) N(201) C(203) 126.1(3) yes
C(202) N(201) C(306) 115.8(3) yes
C(203) N(201) C(306) 117.9(3) yes
O(301) N(301) O(302) 117.7(4) yes
O(301) N(301) O(303) 123.4(4) yes
O(302) N(301) O(303) 118.9(4) yes
N(1) C(1) C(2) 121.0(4) yes
C(1) C(2) C(3) 121.7(4) yes
C(2) C(3) C(4) 118.2(4) yes
C(3) C(4) C(5) 124.6(4) yes
C(3) C(4) C(12) 117.7(4) yes
C(5) C(4) C(12) 117.7(4) yes
C(4) C(5) C(6) 121.4(4) yes
C(5) C(6) C(7) 122.1(4) yes
C(6) C(7) C(8) 125.7(4) yes
C(6) C(7) C(11) 117.6(4) yes
C(8) C(7) C(11) 116.7(4) yes
C(7) C(8) C(9) 119.6(4) yes
C(8) C(9) C(10) 120.2(4) yes
N(2) C(10) C(9) 121.7(4) yes
N(2) C(11) C(7) 123.3(4) yes
N(2) C(11) C(12) 116.5(3) yes
C(7) C(11) C(12) 120.2(4) yes
N(1) C(12) C(4) 122.8(4) yes
N(1) C(12) C(11) 116.2(3) yes
C(4) C(12) C(11) 121.0(3) yes
N(3) C(13) C(14) 123.0(4) yes
C(13) C(14) C(15) 119.4(5) yes
C(14) C(15) C(16) 120.1(4) yes
C(15) C(16) C(17) 125.3(4) yes
C(15) C(16) C(24) 116.1(4) yes
C(17) C(16) C(24) 118.6(5) yes
C(16) C(17) C(18) 121.2(4) yes
C(17) C(18) C(19) 122.7(4) yes
C(18) C(19) C(20) 125.7(4) yes
C(18) C(19) C(23) 116.3(5) yes
C(20) C(19) C(23) 118.0(4) yes
C(19) C(20) C(21) 119.9(4) yes
C(20) C(21) C(22) 120.1(5) yes
N(4) C(22) C(21) 121.4(4) yes
N(4) C(23) C(19) 122.0(4) yes
N(4) C(23) C(24) 116.2(3) yes
C(19) C(23) C(24) 121.8(4) yes
N(3) C(24) C(16) 123.9(4) yes
N(3) C(24) C(23) 116.6(3) yes
C(16) C(24) C(23) 119.5(4) yes
O(101) C(101) O(102) 125.4(3) yes
O(101) C(101) C(107) 117.8(3) yes
O(102) C(101) C(107) 116.7(3) yes
O(103) C(102) N(101) 119.8(3) yes
O(103) C(102) C(109) 123.0(3) yes
N(101) C(102) C(109) 117.2(3) yes
O(104) C(103) N(101) 120.0(3) yes
O(104) C(103) C(111) 122.3(3) yes
N(101) C(103) C(111) 117.6(3) yes
C(101) C(107) C(104) 102.3(3) yes
C(101) C(107) C(108) 113.3(3) yes
C(101) C(107) C(112) 113.0(3) yes
C(104) C(107) C(108) 107.8(3) yes
C(104) C(107) C(112) 109.1(3) yes
C(108) C(107) C(112) 110.9(3) yes
C(107) C(108) C(109) 114.8(3) yes
C(102) C(109) C(105) 108.5(3) yes
C(102) C(109) C(108) 109.2(3) yes
C(102) C(109) C(110) 109.5(3) yes
C(105) C(109) C(108) 110.4(3) yes
C(105) C(109) C(110) 109.9(3) yes
C(108) C(109) C(110) 109.3(3) yes
C(109) C(110) C(111) 111.0(3) yes
C(103) C(111) C(106) 109.6(3) yes
C(103) C(111) C(110) 107.6(3) yes
C(103) C(111) C(112) 110.7(3) yes
C(106) C(111) C(110) 111.4(3) yes
C(106) C(111) C(112) 108.7(3) yes
C(110) C(111) C(112) 108.8(3) yes
C(107) C(112) C(111) 116.2(3) yes
O(201) C(201) O(202) 126.2(3) yes
O(201) C(201) C(207) 116.7(3) yes
O(202) C(201) C(207) 116.9(3) yes
O(203) C(202) N(201) 120.2(3) yes
O(203) C(202) C(209) 123.8(3) yes
N(201) C(202) C(209) 115.9(3) yes
O(204) C(203) N(201) 119.8(3) yes
O(204) C(203) C(211) 123.0(3) yes
N(201) C(203) C(211) 117.2(3) yes
C(201) C(207) C(204) 102.8(3) yes
C(201) C(207) C(208) 112.8(3) yes
C(201) C(207) C(212) 112.6(3) yes
C(204) C(207) C(208) 109.3(3) yes
C(204) C(207) C(212) 109.7(3) yes
C(208) C(207) C(212) 109.3(3) yes
C(207) C(208) C(209) 115.5(3) yes
C(202) C(209) C(205) 107.6(3) yes
C(202) C(209) C(208) 110.1(3) yes
C(202) C(209) C(210) 109.4(3) yes
C(205) C(209) C(208) 108.8(3) yes
C(205) C(209) C(210) 110.2(3) yes
C(208) C(209) C(210) 110.7(3) yes
C(209) C(210) C(211) 109.4(3) yes
C(203) C(211) C(206) 108.4(3) yes
C(203) C(211) C(210) 109.4(3) yes
C(203) C(211) C(212) 110.4(3) yes
C(206) C(211) C(210) 109.9(3) yes
C(206) C(211) C(212) 110.2(3) yes
C(210) C(211) C(212) 108.7(3) yes
C(207) C(212) C(211) 115.7(3) yes
C(302) C(301) C(306) 117.9(3) yes
N(101) C(302) C(301) 120.4(3) yes
N(101) C(302) C(303) 117.6(3) yes
C(301) C(302) C(303) 122.0(3) yes
C(302) C(303) C(304) 117.6(3) yes
C(302) C(303) C(307) 121.4(3) yes
C(304) C(303) C(307) 121.1(3) yes
C(303) C(304) C(305) 122.1(3) yes
C(304) C(305) C(306) 118.0(3) yes
C(304) C(305) C(308) 121.0(3) yes
C(306) C(305) C(308) 121.0(3) yes
N(201) C(306) C(301) 119.3(3) yes
N(201) C(306) C(305) 118.3(3) yes
C(301) C(306) C(305) 122.4(3) yes
Cl(1) C(401) Cl(2) 110.3(3) yes
Cl(3) C(402) Cl(4) 132(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) O(1) 1.903(2) yes
Cu(1) O(101) 2.054(2) yes
Cu(1) O(201) 2.063(2) yes
Cu(1) N(1) 2.078(3) yes
Cu(1) N(2) 2.013(3) yes
Cu(2) O(1) 1.895(3) yes
Cu(2) O(102) 2.017(2) yes
Cu(2) O(202) 2.101(2) yes
Cu(2) N(3) 2.064(3) yes
Cu(2) N(4) 2.011(3) yes
Cl(1) C(401) 1.774(6) yes
Cl(2) C(401) 1.782(5) yes
Cl(3) C(402) 1.45(1) yes
Cl(4) C(402) 1.55(2) yes
O(101) C(101) 1.260(4) yes
O(102) C(101) 1.258(4) yes
O(103) C(102) 1.210(4) yes
O(104) C(103) 1.220(4) yes
O(201) C(201) 1.261(4) yes
O(202) C(201) 1.248(4) yes
O(203) C(202) 1.205(4) yes
O(204) C(203) 1.207(4) yes
O(301) N(301) 1.242(4) yes
O(302) N(301) 1.205(4) yes
O(303) N(301) 1.206(4) yes
N(1) C(1) 1.329(5) yes
N(1) C(12) 1.360(5) yes
N(2) C(10) 1.321(5) yes
N(2) C(11) 1.366(5) yes
N(3) C(13) 1.308(6) yes
N(3) C(24) 1.353(5) yes
N(4) C(22) 1.324(6) yes
N(4) C(23) 1.373(4) yes
N(101) C(102) 1.403(4) yes
N(101) C(103) 1.392(4) yes
N(101) C(302) 1.453(4) yes
N(201) C(202) 1.402(4) yes
N(201) C(203) 1.399(4) yes
N(201) C(306) 1.454(4) yes
C(1) C(2) 1.394(7) yes
C(2) C(3) 1.351(7) yes
C(3) C(4) 1.408(7) yes
C(4) C(5) 1.441(6) yes
C(4) C(12) 1.395(6) yes
C(5) C(6) 1.331(7) yes
C(6) C(7) 1.452(7) yes
C(7) C(8) 1.404(7) yes
C(7) C(11) 1.386(5) yes
C(8) C(9) 1.365(7) yes
C(9) C(10) 1.390(5) yes
C(11) C(12) 1.439(5) yes
C(13) C(14) 1.413(6) yes
C(14) C(15) 1.344(7) yes
C(15) C(16) 1.408(8) yes
C(16) C(17) 1.435(7) yes
C(16) C(24) 1.408(5) yes
C(17) C(18) 1.336(8) yes
C(18) C(19) 1.443(6) yes
C(19) C(20) 1.358(7) yes
C(19) C(23) 1.411(6) yes
C(20) C(21) 1.375(7) yes
C(21) C(22) 1.394(6) yes
C(23) C(24) 1.421(6) yes
C(101) C(107) 1.538(4) yes
C(102) C(109) 1.523(5) yes
C(103) C(111) 1.518(4) yes
C(104) C(107) 1.562(5) yes
C(105) C(109) 1.535(5) yes
C(106) C(111) 1.533(5) yes
C(107) C(108) 1.538(5) yes
C(107) C(112) 1.509(5) yes
C(108) C(109) 1.530(5) yes
C(109) C(110) 1.513(5) yes
C(110) C(111) 1.530(5) yes
C(111) C(112) 1.559(6) yes
C(201) C(207) 1.543(4) yes
C(202) C(209) 1.522(5) yes
C(203) C(211) 1.522(5) yes
C(204) C(207) 1.543(5) yes
C(205) C(209) 1.552(5) yes
C(206) C(211) 1.530(6) yes
C(207) C(208) 1.552(5) yes
C(207) C(212) 1.518(5) yes
C(208) C(209) 1.538(5) yes
C(209) C(210) 1.514(6) yes
C(210) C(211) 1.528(5) yes
C(211) C(212) 1.533(5) yes
C(301) C(302) 1.382(5) yes
C(301) C(306) 1.392(4) yes
C(302) C(303) 1.394(5) yes
C(303) C(304) 1.392(5) yes
C(303) C(307) 1.498(5) yes
C(304) C(305) 1.386(5) yes
C(305) C(306) 1.375(5) yes
C(305) C(308) 1.507(5) yes
