#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/01/4340172.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_4340172
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            'C59 H73 Cl4 Cu2 N7 O14'
_chemical_formula_weight         1373.17
_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                95.58(1)
_cell_angle_beta                 95.72(2)
_cell_angle_gamma                101.43(1)
_cell_formula_units_Z            2
_cell_length_a                   13.128(3)
_cell_length_b                   19.642(3)
_cell_length_c                   12.872(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    157.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     3213.8(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_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_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8745
_diffrn_reflns_theta_full        22.45
_diffrn_reflns_theta_max         22.45
_diffrn_standards_decay_%        4.84
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue-greenprism
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.924
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     761
_refine_ls_number_reflns         6173
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.297
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.03100(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                6173
_reflns_number_total             8305
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic051942dsi20060202_013414.cif
_cod_data_source_block           '[Cu2(OH)(XDK)(Mebpy)2](NO3)_compound_5'
_cod_original_cell_volume        3213(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C59 H73 Cl4 Cu2 N7 O14 '
_cod_database_code               4340172
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
Cu(1) Cu 0.23829(7) 0.18038(4) 0.54892(6) 0.0323(2) Uani 1.00 d
Cu(2) Cu 0.33763(7) 0.34454(4) 0.59847(7) 0.0332(2) Uani 1.00 d
Cl(1) Cl 0.1440(2) 0.5267(1) 1.0515(2) 0.0711(8) Uani 1.00 d
Cl(2) Cl 0.1163(3) 0.4034(1) 1.1605(2) 0.0859(9) Uani 1.00 d
Cl(3) Cl -0.2613(3) 0.1603(3) 1.1078(3) 0.183(2) Uani 1.00 d
Cl(4) Cl -0.3374(6) 0.0762(2) 1.2583(4) 0.246(3) Uani 1.00 d
O(1) O 0.3284(4) 0.2598(2) 0.5091(3) 0.035(1) Uani 1.00 d
O(101) O 0.1696(3) 0.3314(2) 0.6010(3) 0.034(1) Uani 1.00 d
O(102) O 0.1053(4) 0.2207(2) 0.5291(4) 0.036(1) Uani 1.00 d
O(103) O 0.0452(4) 0.4058(2) 0.7848(4) 0.042(1) Uani 1.00 d
O(104) O -0.0912(4) 0.1761(2) 0.6796(3) 0.037(1) Uani 1.00 d
O(201) O 0.3915(4) 0.3099(2) 0.7281(4) 0.041(1) Uani 1.00 d
O(202) O 0.3144(4) 0.1962(2) 0.7023(3) 0.037(1) Uani 1.00 d
O(203) O 0.3343(4) 0.3532(2) 0.9918(4) 0.047(2) Uani 1.00 d
O(204) O 0.2110(4) 0.1209(2) 0.8971(4) 0.047(2) Uani 1.00 d
O(301) O -0.3442(4) 0.2924(3) 1.3553(4) 0.059(2) Uani 1.00 d
O(302) O -0.4518(5) 0.2965(3) 1.4697(5) 0.074(2) Uani 1.00 d
O(303) O -0.5059(6) 0.2435(4) 1.3140(5) 0.095(2) Uani 1.00 d
O(401) O 0.9479(6) 0.0531(4) 0.9983(6) 0.096(2) Uiso 1.00 d
O(402) O -0.4692(3) -0.0447(2) 1.4179(3) 0.036(1) Uiso 1.00 d
N(11) N 0.2640(5) 0.1074(3) 0.4359(4) 0.037(2) Uani 1.00 d
N(12) N 0.1535(4) 0.0950(3) 0.5890(4) 0.032(2) Uani 1.00 d
N(21) N 0.3552(4) 0.4055(3) 0.4817(4) 0.035(2) Uani 1.00 d
N(22) N 0.3377(4) 0.4361(3) 0.6791(4) 0.035(2) Uani 1.00 d
N(101) N -0.0248(4) 0.2910(2) 0.7308(4) 0.030(2) Uani 1.00 d
N(201) N 0.2752(4) 0.2371(3) 0.9422(4) 0.034(2) Uani 1.00 d
N(301) N -0.4329(5) 0.2775(3) 1.3809(5) 0.051(2) Uani 1.00 d
C(1) C 0.3193(7) 0.1184(4) 0.3557(6) 0.052(2) Uani 1.00 d
C(2) C 0.3331(7) 0.0658(4) 0.2822(6) 0.061(3) Uani 1.00 d
C(3) C 0.2831(7) -0.0026(4) 0.2869(6) 0.048(2) Uani 1.00 d
C(4) C 0.2238(6) -0.0145(3) 0.3690(5) 0.039(2) Uani 1.00 d
C(5) C 0.2160(5) 0.0410(3) 0.4429(5) 0.032(2) Uani 1.00 d
C(6) C 0.1552(5) 0.0337(3) 0.5339(5) 0.027(2) Uani 1.00 d
C(7) C 0.1042(5) -0.0303(3) 0.5617(5) 0.031(2) Uani 1.00 d
C(8) C 0.0512(6) -0.0314(3) 0.6510(5) 0.037(2) Uani 1.00 d
C(9) C 0.0483(6) 0.0329(4) 0.7054(5) 0.037(2) Uani 1.00 d
C(10) C 0.1000(6) 0.0943(3) 0.6726(5) 0.039(2) Uani 1.00 d
C(11) C 0.2946(8) -0.0626(4) 0.2085(7) 0.071(3) Uani 1.00 d
C(12) C -0.0016(6) -0.0982(4) 0.6863(6) 0.043(2) Uani 1.00 d
C(21) C 0.3712(6) 0.3865(3) 0.3843(6) 0.038(2) Uani 1.00 d
C(22) C 0.3833(6) 0.4332(4) 0.3100(6) 0.045(2) Uani 1.00 d
C(23) C 0.3793(6) 0.5025(4) 0.3355(6) 0.041(2) Uani 1.00 d
C(24) C 0.3622(5) 0.5218(3) 0.4379(6) 0.039(2) Uani 1.00 d
C(25) C 0.3472(5) 0.4730(3) 0.5093(6) 0.034(2) Uani 1.00 d
C(26) C 0.3249(5) 0.4870(3) 0.6158(6) 0.034(2) Uani 1.00 d
C(27) C 0.2837(5) 0.5434(3) 0.6518(6) 0.039(2) Uani 1.00 d
C(28) C 0.2567(6) 0.5506(3) 0.7532(6) 0.043(2) Uani 1.00 d
C(29) C 0.2775(6) 0.4999(4) 0.8176(6) 0.045(2) Uani 1.00 d
C(30) C 0.3176(6) 0.4450(3) 0.7773(6) 0.037(2) Uani 1.00 d
C(31) C 0.3909(6) 0.5534(4) 0.2569(6) 0.053(2) Uani 1.00 d
C(32) C 0.2018(7) 0.6073(4) 0.7899(7) 0.057(3) Uani 1.00 d
C(101) C 0.1015(5) 0.2846(3) 0.5450(5) 0.034(2) Uani 1.00 d
C(102) C -0.0100(6) 0.3627(3) 0.7175(5) 0.035(2) Uani 1.00 d
C(103) C -0.0869(5) 0.2361(3) 0.6615(5) 0.032(2) Uani 1.00 d
C(104) C 0.0490(6) 0.3139(4) 0.3713(5) 0.043(2) Uani 1.00 d
C(105) C -0.2546(5) 0.1996(3) 0.5443(5) 0.037(2) Uani 1.00 d
C(106) C -0.0884(6) 0.4550(3) 0.6439(6) 0.040(2) Uani 1.00 d
C(107) C 0.0123(5) 0.3081(3) 0.4809(5) 0.028(2) Uani 1.00 d
C(108) C -0.0914(5) 0.2542(3) 0.4704(5) 0.029(2) Uani 1.00 d
C(109) C -0.1519(5) 0.2547(3) 0.5673(5) 0.030(2) Uani 1.00 d
C(110) C -0.1724(5) 0.3280(3) 0.5923(5) 0.031(2) Uani 1.00 d
C(111) C -0.0694(5) 0.3816(3) 0.6198(5) 0.031(2) Uani 1.00 d
C(112) C -0.0039(5) 0.3799(3) 0.5259(5) 0.033(2) Uani 1.00 d
C(201) C 0.3858(5) 0.2464(3) 0.7433(5) 0.033(2) Uani 1.00 d
C(202) C 0.2884(6) 0.1674(4) 0.9255(5) 0.035(2) Uani 1.00 d
C(203) C 0.3554(5) 0.2950(4) 0.9786(5) 0.037(2) Uani 1.00 d
C(204) C 0.5631(6) 0.2320(4) 0.7351(6) 0.047(2) Uani 1.00 d
C(205) C 0.3882(7) 0.0806(4) 0.9805(6) 0.062(3) Uani 1.00 d
C(206) C 0.5237(7) 0.3385(5) 1.0916(7) 0.067(3) Uani 1.00 d
C(207) C 0.4791(5) 0.2313(3) 0.8116(5) 0.036(2) Uani 1.00 d
C(208) C 0.4539(6) 0.1592(4) 0.8502(6) 0.044(2) Uani 1.00 d
C(209) C 0.3977(6) 0.1542(4) 0.9499(5) 0.043(2) Uani 1.00 d
C(210) C 0.4578(6) 0.2102(4) 1.0365(6) 0.054(3) Uani 1.00 d
C(211) C 0.4651(6) 0.2829(4) 1.0033(6) 0.045(2) Uani 1.00 d
C(212) C 0.5223(5) 0.2879(4) 0.9059(6) 0.042(2) Uani 1.00 d
C(301) C 0.1252(5) 0.2657(3) 0.8376(5) 0.030(2) Uani 1.00 d
C(302) C 0.0238(6) 0.2731(3) 0.8283(5) 0.033(2) Uani 1.00 d
C(303) C -0.0388(6) 0.2649(3) 0.9106(5) 0.035(2) Uani 1.00 d
C(304) C 0.0084(6) 0.2467(3) 1.0036(5) 0.040(2) Uani 1.00 d
C(305) C 0.1105(6) 0.2384(3) 1.0154(5) 0.037(2) Uani 1.00 d
C(306) C 0.1685(6) 0.2472(3) 0.9312(5) 0.033(2) Uani 1.00 d
C(307) C -0.1498(6) 0.2743(4) 0.9012(6) 0.047(2) Uani 1.00 d
C(308) C 0.1574(7) 0.2191(4) 1.1185(6) 0.052(2) Uani 1.00 d
C(401) C 0.1259(7) 0.4348(4) 1.0408(6) 0.061(3) Uani 1.00 d
C(402) C -0.3126(10) 0.1543(6) 1.2226(9) 0.103(4) Uani 1.00 d
C(403) C 0.904(1) 0.0061(8) 0.949(1) 0.140(5) Uiso 1.00 d
H(1) H 0.3536 0.1656 0.3483 0.0526 Uiso 1.00 calc
H(2) H 0.3736 0.0759 0.2264 0.0632 Uiso 1.00 calc
H(3) H 0.1871 -0.0606 0.3763 0.0381 Uiso 1.00 calc
H(4) H 0.1047 -0.0732 0.5199 0.0328 Uiso 1.00 calc
H(5) H 0.0097 0.0350 0.7630 0.0385 Uiso 1.00 calc
H(6) H 0.0962 0.1377 0.7103 0.0391 Uiso 1.00 calc
H(7) H 0.3749 0.3388 0.3627 0.0431 Uiso 1.00 calc
H(8) H 0.3950 0.4173 0.2398 0.0447 Uiso 1.00 calc
H(9) H 0.3604 0.5701 0.4574 0.0387 Uiso 1.00 calc
H(10) H 0.2762 0.5783 0.6066 0.0381 Uiso 1.00 calc
H(11) H 0.2625 0.5042 0.8883 0.0472 Uiso 1.00 calc
H(12) H 0.3298 0.4115 0.8227 0.0436 Uiso 1.00 calc
H(13) H 0.2253 -0.0842 0.1723 0.0799 Uiso 1.00 calc
H(14) H 0.3372 -0.0444 0.1584 0.0799 Uiso 1.00 calc
H(15) H 0.3223 -0.0955 0.2431 0.0799 Uiso 1.00 calc
H(16) H -0.0345 -0.0889 0.7464 0.0430 Uiso 1.00 calc
H(17) H -0.0534 -0.1246 0.6308 0.0430 Uiso 1.00 calc
H(18) H 0.0494 -0.1256 0.7017 0.0430 Uiso 1.00 calc
H(19) H 0.4478 0.5911 0.2807 0.0584 Uiso 1.00 calc
H(20) H 0.3986 0.5315 0.1904 0.0584 Uiso 1.00 calc
H(21) H 0.3270 0.5726 0.2491 0.0584 Uiso 1.00 calc
H(22) H 0.2440 0.6512 0.7859 0.0596 Uiso 1.00 calc
H(23) H 0.1361 0.6013 0.7475 0.0596 Uiso 1.00 calc
H(24) H 0.1891 0.6028 0.8615 0.0596 Uiso 1.00 calc
H(25) H -0.1353 0.2636 0.4122 0.0283 Uiso 1.00 calc
H(26) H -0.0762 0.2091 0.4556 0.0283 Uiso 1.00 calc
H(27) H -0.2100 0.3395 0.5329 0.0297 Uiso 1.00 calc
H(28) H -0.2108 0.3282 0.6507 0.0297 Uiso 1.00 calc
H(29) H 0.0633 0.4086 0.5476 0.0352 Uiso 1.00 calc
H(30) H -0.0389 0.3986 0.4702 0.0352 Uiso 1.00 calc
H(31) H 0.0600 0.2700 0.3420 0.0440 Uiso 1.00 calc
H(32) H -0.0036 0.3279 0.3258 0.0440 Uiso 1.00 calc
H(33) H 0.1124 0.3482 0.3775 0.0440 Uiso 1.00 calc
H(34) H -0.2909 0.2005 0.6034 0.0374 Uiso 1.00 calc
H(35) H -0.2944 0.2100 0.4847 0.0374 Uiso 1.00 calc
H(36) H -0.2377 0.1547 0.5292 0.0374 Uiso 1.00 calc
H(37) H -0.0230 0.4875 0.6623 0.0424 Uiso 1.00 calc
H(38) H -0.1253 0.4677 0.5837 0.0424 Uiso 1.00 calc
H(39) H -0.1291 0.4567 0.7014 0.0424 Uiso 1.00 calc
H(40) H 0.4099 0.1283 0.7950 0.0427 Uiso 1.00 calc
H(41) H 0.5183 0.1449 0.8639 0.0427 Uiso 1.00 calc
H(42) H 0.4228 0.2064 1.0974 0.0592 Uiso 1.00 calc
H(43) H 0.5270 0.2019 1.0516 0.0592 Uiso 1.00 calc
H(44) H 0.5932 0.2854 0.9246 0.0411 Uiso 1.00 calc
H(45) H 0.5200 0.3322 0.8816 0.0411 Uiso 1.00 calc
H(46) H 0.6244 0.2225 0.7725 0.0494 Uiso 1.00 calc
H(47) H 0.5369 0.1972 0.6781 0.0494 Uiso 1.00 calc
H(48) H 0.5790 0.2769 0.7123 0.0494 Uiso 1.00 calc
H(49) H 0.3546 0.0772 1.0424 0.0683 Uiso 1.00 calc
H(50) H 0.3511 0.0475 0.9252 0.0683 Uiso 1.00 calc
H(51) H 0.4582 0.0717 0.9958 0.0683 Uiso 1.00 calc
H(52) H 0.5929 0.3315 1.1074 0.0729 Uiso 1.00 calc
H(53) H 0.5256 0.3835 1.0702 0.0729 Uiso 1.00 calc
H(54) H 0.4879 0.3344 1.1526 0.0729 Uiso 1.00 calc
H(55) H -0.1550 0.3107 0.9529 0.0483 Uiso 1.00 calc
H(56) H -0.1678 0.2858 0.8330 0.0483 Uiso 1.00 calc
H(57) H -0.1944 0.2317 0.9119 0.0483 Uiso 1.00 calc
H(58) H 0.1178 0.1755 1.1324 0.0554 Uiso 1.00 calc
H(59) H 0.2280 0.2156 1.1136 0.0554 Uiso 1.00 calc
H(60) H 0.1554 0.2545 1.1746 0.0554 Uiso 1.00 calc
H(61) H 0.1661 0.2726 0.7811 0.0315 Uiso 1.00 calc
H(62) H -0.0317 0.2396 1.0608 0.0384 Uiso 1.00 calc
H(63) H 0.0645 0.4133 0.9934 0.0705 Uiso 1.00 calc
H(64) H 0.1855 0.4205 1.0115 0.0705 Uiso 1.00 calc
H(65) H -0.2666 0.1829 1.2778 0.1117 Uiso 1.00 calc
H(66) H -0.3784 0.1692 1.2164 0.1117 Uiso 1.00 calc
H(67) H -0.5103 -0.0589 1.4528 0.0422 Uiso 1.00 calc
H(68) H -0.4341 -0.0202 1.3997 0.0422 Uiso 1.00 calc
H(69) H 0.9518 0.0862 0.9758 0.0422 Uiso 1.00 calc
H(70) H 0.8350 0.0069 0.9332 0.1383 Uiso 1.00 calc
H(71) H 0.9384 -0.0033 0.8900 0.1383 Uiso 1.00 calc
H(72) H 0.9092 -0.0327 0.9934 0.1383 Uiso 1.00 calc
H(73) H 0.3184 0.2707 0.4215 0.0606 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)
;
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)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;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(102) 94.8(2) yes
O(1) Cu(1) O(202) 92.8(2) yes
O(1) Cu(1) N(11) 97.7(2) yes
O(1) Cu(1) N(12) 176.0(2) yes
O(102) Cu(1) O(202) 115.1(2) yes
O(102) Cu(1) N(11) 119.5(2) yes
O(102) Cu(1) N(12) 89.2(2) yes
O(202) Cu(1) N(11) 123.0(2) yes
O(202) Cu(1) N(12) 86.4(2) yes
N(11) Cu(1) N(12) 79.6(2) yes
O(1) Cu(2) O(101) 94.8(2) yes
O(1) Cu(2) O(201) 95.5(2) yes
O(1) Cu(2) N(21) 94.3(2) yes
O(1) Cu(2) N(22) 173.8(2) yes
O(101) Cu(2) O(201) 105.9(2) yes
O(101) Cu(2) N(21) 99.3(2) yes
O(101) Cu(2) N(22) 82.0(2) yes
O(201) Cu(2) N(21) 152.0(2) yes
O(201) Cu(2) N(22) 90.6(2) yes
N(21) Cu(2) N(22) 80.9(2) yes
Cu(1) O(1) Cu(2) 114.4(2) yes
Cu(2) O(101) C(101) 125.0(4) yes
Cu(1) O(102) C(101) 125.8(4) yes
Cu(2) O(201) C(201) 126.7(4) yes
Cu(1) O(202) C(201) 127.5(4) yes
Cu(1) N(11) C(1) 127.6(5) yes
Cu(1) N(11) C(5) 115.1(5) yes
C(1) N(11) C(5) 117.3(6) yes
Cu(1) N(12) C(6) 117.9(4) yes
Cu(1) N(12) C(10) 123.5(4) yes
C(6) N(12) C(10) 118.5(5) yes
Cu(2) N(21) C(21) 127.1(4) yes
Cu(2) N(21) C(25) 114.1(5) yes
C(21) N(21) C(25) 118.8(6) yes
Cu(2) N(22) C(26) 113.1(4) yes
Cu(2) N(22) C(30) 125.1(4) yes
C(26) N(22) C(30) 118.4(6) yes
C(102) N(101) C(103) 125.6(5) yes
C(102) N(101) C(302) 117.2(5) yes
C(103) N(101) C(302) 117.0(5) yes
C(202) N(201) C(203) 124.9(6) yes
C(202) N(201) C(306) 116.5(5) yes
C(203) N(201) C(306) 118.2(5) yes
O(301) N(301) O(302) 121.4(6) yes
O(301) N(301) O(303) 119.0(7) yes
O(302) N(301) O(303) 119.6(7) yes
N(11) C(1) C(2) 124.0(7) yes
C(1) C(2) C(3) 119.6(7) yes
C(2) C(3) C(4) 116.9(7) yes
C(2) C(3) C(11) 122.2(7) yes
C(4) C(3) C(11) 120.9(7) yes
C(3) C(4) C(5) 120.5(6) yes
N(11) C(5) C(4) 121.6(6) yes
N(11) C(5) C(6) 113.6(6) yes
C(4) C(5) C(6) 124.8(6) yes
N(12) C(6) C(5) 113.7(5) yes
N(12) C(6) C(7) 122.0(6) yes
C(5) C(6) C(7) 124.3(6) yes
C(6) C(7) C(8) 119.7(6) yes
C(7) C(8) C(9) 117.2(6) yes
C(7) C(8) C(12) 122.0(6) yes
C(9) C(8) C(12) 120.8(7) yes
C(8) C(9) C(10) 119.8(6) yes
N(12) C(10) C(9) 122.7(6) yes
N(21) C(21) C(22) 122.3(6) yes
C(21) C(22) C(23) 120.7(7) yes
C(22) C(23) C(24) 116.5(7) yes
C(22) C(23) C(31) 121.7(7) yes
C(24) C(23) C(31) 121.8(7) yes
C(23) C(24) C(25) 121.1(6) yes
N(21) C(25) C(24) 120.4(6) yes
N(21) C(25) C(26) 114.1(6) yes
C(24) C(25) C(26) 125.5(6) yes
N(22) C(26) C(25) 115.0(6) yes
N(22) C(26) C(27) 120.6(7) yes
C(25) C(26) C(27) 124.0(7) yes
C(26) C(27) C(28) 120.8(7) yes
C(27) C(28) C(29) 116.7(7) yes
C(27) C(28) C(32) 121.5(7) yes
C(29) C(28) C(32) 121.7(7) yes
C(28) C(29) C(30) 119.8(7) yes
N(22) C(30) C(29) 123.4(7) yes
O(101) C(101) O(102) 125.5(6) yes
O(101) C(101) C(107) 117.3(6) yes
O(102) C(101) C(107) 116.8(6) yes
O(103) C(102) N(101) 119.4(6) yes
O(103) C(102) C(111) 123.6(6) yes
N(101) C(102) C(111) 117.0(5) yes
O(104) C(103) N(101) 119.8(6) yes
O(104) C(103) C(109) 122.5(6) yes
N(101) C(103) C(109) 117.7(5) yes
C(101) C(107) C(104) 104.2(5) yes
C(101) C(107) C(108) 112.1(5) yes
C(101) C(107) C(112) 112.6(5) yes
C(104) C(107) C(108) 109.3(5) yes
C(104) C(107) C(112) 108.8(5) yes
C(108) C(107) C(112) 109.7(5) yes
C(107) C(108) C(109) 115.6(5) yes
C(103) C(109) C(105) 107.9(5) yes
C(103) C(109) C(108) 109.9(6) yes
C(103) C(109) C(110) 109.7(5) yes
C(105) C(109) C(108) 109.7(5) yes
C(105) C(109) C(110) 111.4(6) yes
C(108) C(109) C(110) 108.3(5) yes
C(109) C(110) C(111) 110.6(5) yes
C(102) C(111) C(106) 108.6(5) yes
C(102) C(111) C(110) 108.3(5) yes
C(102) C(111) C(112) 110.3(6) yes
C(106) C(111) C(110) 111.3(6) yes
C(106) C(111) C(112) 109.1(5) yes
C(110) C(111) C(112) 109.4(5) yes
C(107) C(112) C(111) 117.0(5) yes
O(201) C(201) O(202) 125.3(6) yes
O(201) C(201) C(207) 115.7(6) yes
O(202) C(201) C(207) 118.8(6) yes
O(204) C(202) N(201) 118.5(7) yes
O(204) C(202) C(209) 123.7(6) yes
N(201) C(202) C(209) 117.7(6) yes
O(203) C(203) N(201) 119.2(6) yes
O(203) C(203) C(211) 122.7(6) yes
N(201) C(203) C(211) 118.1(6) yes
C(201) C(207) C(204) 103.0(6) yes
C(201) C(207) C(208) 112.0(5) yes
C(201) C(207) C(212) 113.4(6) yes
C(204) C(207) C(208) 109.3(6) yes
C(204) C(207) C(212) 108.9(6) yes
C(208) C(207) C(212) 109.8(6) yes
C(207) C(208) C(209) 116.8(6) yes
C(202) C(209) C(205) 108.4(6) yes
C(202) C(209) C(208) 109.1(5) yes
C(202) C(209) C(210) 108.5(6) yes
C(205) C(209) C(208) 108.8(6) yes
C(205) C(209) C(210) 112.9(6) yes
C(208) C(209) C(210) 109.2(6) yes
C(209) C(210) C(211) 111.3(6) yes
C(203) C(211) C(206) 108.7(6) yes
C(203) C(211) C(210) 108.7(6) yes
C(203) C(211) C(212) 110.0(6) yes
C(206) C(211) C(210) 110.7(6) yes
C(206) C(211) C(212) 109.7(6) yes
C(210) C(211) C(212) 108.9(6) yes
C(207) C(212) C(211) 116.8(6) yes
C(302) C(301) C(306) 119.1(6) yes
N(101) C(302) C(301) 120.6(6) yes
N(101) C(302) C(303) 116.6(6) yes
C(301) C(302) C(303) 122.8(6) yes
C(302) C(303) C(304) 116.1(7) yes
C(302) C(303) C(307) 122.9(6) yes
C(304) C(303) C(307) 121.0(7) yes
C(303) C(304) C(305) 122.6(7) yes
C(304) C(305) C(306) 118.7(6) yes
C(304) C(305) C(308) 120.0(7) yes
C(306) C(305) C(308) 121.2(7) yes
N(201) C(306) C(301) 120.2(6) yes
N(201) C(306) C(305) 119.1(6) yes
C(301) C(306) C(305) 120.7(7) yes
Cl(1) C(401) Cl(2) 112.3(4) yes
Cl(3) C(402) Cl(4) 115.3(7) 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) 1.907(4) yes
Cu(1) O(102) 2.059(5) yes
Cu(1) O(202) 2.087(4) yes
Cu(1) N(11) 2.042(6) yes
Cu(1) N(12) 1.965(5) yes
Cu(2) O(1) 1.905(4) yes
Cu(2) O(101) 2.173(4) yes
Cu(2) O(201) 1.981(4) yes
Cu(2) N(21) 2.014(6) yes
Cu(2) N(22) 1.987(5) yes
Cl(1) C(401) 1.763(8) yes
Cl(2) C(401) 1.721(9) yes
Cl(3) C(402) 1.69(1) yes
Cl(4) C(402) 1.62(1) yes
O(101) C(101) 1.257(7) yes
O(102) C(101) 1.263(8) yes
O(103) C(102) 1.218(7) yes
O(104) C(103) 1.215(7) yes
O(201) C(201) 1.269(8) yes
O(202) C(201) 1.250(7) yes
O(203) C(203) 1.229(8) yes
O(204) C(202) 1.222(8) yes
O(301) N(301) 1.228(8) yes
O(302) N(301) 1.233(8) yes
O(303) N(301) 1.255(8) yes
O(401) C(403) 1.09(1) yes
N(11) C(1) 1.330(10) yes
N(11) C(5) 1.348(8) yes
N(12) C(6) 1.342(8) yes
N(12) C(10) 1.342(9) yes
N(21) C(21) 1.322(9) yes
N(21) C(25) 1.366(8) yes
N(22) C(26) 1.375(9) yes
N(22) C(30) 1.319(9) yes
N(101) C(102) 1.413(8) yes
N(101) C(103) 1.394(8) yes
N(101) C(302) 1.455(8) yes
N(201) C(202) 1.413(8) yes
N(201) C(203) 1.395(8) yes
N(201) C(306) 1.448(9) yes
C(1) C(2) 1.38(1) yes
C(2) C(3) 1.38(1) yes
C(3) C(4) 1.39(1) yes
C(3) C(11) 1.52(1) yes
C(4) C(5) 1.402(9) yes
C(5) C(6) 1.483(9) yes
C(6) C(7) 1.401(9) yes
C(7) C(8) 1.401(10) yes
C(8) C(9) 1.393(9) yes
C(8) C(12) 1.493(9) yes
C(9) C(10) 1.388(9) yes
C(21) C(22) 1.39(1) yes
C(22) C(23) 1.381(10) yes
C(23) C(24) 1.39(1) yes
C(23) C(31) 1.49(1) yes
C(24) C(25) 1.392(10) yes
C(25) C(26) 1.441(10) yes
C(26) C(27) 1.387(10) yes
C(27) C(28) 1.39(1) yes
C(28) C(29) 1.41(1) yes
C(28) C(32) 1.51(1) yes
C(29) C(30) 1.37(1) yes
C(101) C(107) 1.538(9) yes
C(102) C(111) 1.530(9) yes
C(103) C(109) 1.529(9) yes
C(104) C(107) 1.542(10) yes
C(105) C(109) 1.536(9) yes
C(106) C(111) 1.518(9) yes
C(107) C(108) 1.535(9) yes
C(107) C(112) 1.535(9) yes
C(108) C(109) 1.545(9) yes
C(109) C(110) 1.526(9) yes
C(110) C(111) 1.527(9) yes
C(111) C(112) 1.553(10) yes
C(201) C(207) 1.530(10) yes
C(202) C(209) 1.52(1) yes
C(203) C(211) 1.51(1) yes
C(204) C(207) 1.55(1) yes
C(205) C(209) 1.52(1) yes
C(206) C(211) 1.525(10) yes
C(207) C(208) 1.531(10) yes
C(207) C(212) 1.542(9) yes
C(208) C(209) 1.54(1) yes
C(209) C(210) 1.522(10) yes
C(210) C(211) 1.52(1) yes
C(211) C(212) 1.53(1) yes
C(301) C(302) 1.363(10) yes
C(301) C(306) 1.392(9) yes
C(302) C(303) 1.406(10) yes
C(303) C(304) 1.402(10) yes
C(303) C(307) 1.50(1) yes
C(304) C(305) 1.38(1) yes
C(305) C(306) 1.390(10) yes
C(305) C(308) 1.520(10) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139141866
