#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/01/4340176.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_4340176
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            'C76 H78 Cl16 Cu2 N9 O19 P'
_chemical_formula_weight         2146.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.033(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.401(1)
_cell_length_b                   23.416(2)
_cell_length_c                   27.261(3)
_cell_measurement_reflns_used    15856
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     9102.6(14)
_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 14.62
_diffrn_measured_fraction_theta_full 0.9767
_diffrn_measured_fraction_theta_max 0.9767
_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  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64109
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.318
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         9472
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.9760
_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         0.1937
_reflns_number_gt                9472
_reflns_number_total             17308
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic051942dsi20060202_013414.cif
_cod_data_source_block           '[Cu2(XDK)(BNPP)(phen)2]NO3_compound_13'
_cod_original_cell_volume        9102(1)
_cod_original_formula_sum        'C76 H78 Cl16 Cu2 N9 O19 P '
_cod_database_code               4340176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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 0.17787(6) 0.30237(4) 0.56613(4) 0.0312(2) Uani 1.00 d
Cu(2) Cu 0.07775(6) 0.13093(4) 0.53372(3) 0.0288(2) Uani 1.00 d
Cl(1) Cl 0.0774(2) 0.2554(1) 0.8680(2) 0.099(1) Uani 1.00 d
Cl(2) Cl 0.0452(2) 0.3667(1) 0.9094(1) 0.103(1) Uani 1.00 d
Cl(3) Cl 0.2930(2) 0.2912(1) 0.8053(1) 0.089(1) Uani 1.00 d
Cl(4) Cl 0.4177(3) 0.3278(1) 0.7383(1) 0.113(1) Uani 1.00 d
Cl(5) Cl 0.3998(2) 0.3550(1) 0.5642(1) 0.094(1) Uani 1.00 d
Cl(6) Cl 0.5584(3) 0.4030(2) 0.6274(2) 0.147(2) Uani 1.00 d
Cl(7) Cl 0.5139(3) 0.4704(2) 0.7687(2) 0.146(2) Uani 1.00 d
Cl(8) Cl 0.7764(2) 0.3870(2) 0.7311(1) 0.099(1) Uani 1.00 d
Cl(9) Cl 0.6233(3) 0.4683(2) 0.4803(2) 0.117(1) Uani 1.00 d
Cl(10) Cl 0.2840(3) 0.4778(1) 0.3529(2) 0.125(2) Uani 1.00 d
Cl(11) Cl 0.0244(2) 0.4305(1) 0.0537(1) 0.0752(9) Uani 1.00 d
Cl(12) Cl 0.5242(3) 0.3649(2) 0.4440(2) 0.133(2) Uani 1.00 d
Cl(13) Cl 0.1061(3) 0.4736(2) 0.2871(3) 0.174(2) Uani 1.00 d
Cl(14) Cl 0.6163(3) 0.5759(2) 0.7729(2) 0.121(1) Uani 1.00 d
Cl(15) Cl 0.9396(2) 0.3161(1) 0.7627(1) 0.099(1) Uani 1.00 d
Cl(16) Cl 0.1657(2) 0.4714(2) 0.1326(1) 0.103(1) Uani 1.00 d
P(1) P 0.2258(1) 0.18033(8) 0.62419(8) 0.0326(5) Uani 1.00 d
O(1) O 0.2359(3) 0.2398(2) 0.6075(2) 0.038(1) Uani 1.00 d
O(2) O 0.1536(3) 0.1412(2) 0.5999(2) 0.032(1) Uani 1.00 d
O(3) O 0.3222(3) 0.1471(2) 0.6250(2) 0.037(1) Uani 1.00 d
O(4) O 0.2135(3) 0.1866(2) 0.6813(2) 0.038(1) Uani 1.00 d
O(5) O 0.7113(5) 0.2595(4) 0.6945(4) 0.103(3) Uani 1.00 d
O(6) O 0.7335(5) 0.1774(4) 0.7274(3) 0.117(3) Uani 1.00 d
O(7) O 0.1782(5) -0.0296(3) 0.8129(3) 0.079(2) Uani 1.00 d
O(8) O 0.0993(6) 0.0334(3) 0.8491(3) 0.103(3) Uani 1.00 d
O(101) O 0.2285(3) 0.2759(2) 0.5079(2) 0.034(1) Uani 1.00 d
O(102) O 0.1551(3) 0.1914(2) 0.4965(2) 0.035(1) Uani 1.00 d
O(103) O 0.1703(3) 0.3408(2) 0.3880(2) 0.038(1) Uani 1.00 d
O(104) O 0.0391(4) 0.1659(2) 0.3852(2) 0.040(2) Uani 1.00 d
O(201) O -0.0240(3) 0.1769(2) 0.5514(2) 0.031(1) Uani 1.00 d
O(202) O 0.0396(3) 0.2643(2) 0.5659(2) 0.031(1) Uani 1.00 d
O(203) O -0.2237(3) 0.2199(2) 0.4628(2) 0.037(1) Uani 1.00 d
O(204) O -0.0616(3) 0.3775(2) 0.5183(2) 0.033(1) Uani 1.00 d
O(301) O 0.0537(5) 0.4719(4) 0.8053(3) 0.103(3) Uani 1.00 d
O(302) O 0.1907(4) 0.4334(2) 0.8170(2) 0.056(2) Uani 1.00 d
O(303) O 0.1550(5) 0.5026(3) 0.8624(2) 0.066(2) Uani 1.00 d
N(1) N 0.1580(4) 0.3476(2) 0.6275(2) 0.031(2) Uani 1.00 d
N(2) N 0.1552(4) 0.3782(2) 0.5345(2) 0.037(2) Uani 1.00 d
N(3) N 0.1581(4) 0.0635(2) 0.5187(2) 0.031(2) Uani 1.00 d
N(4) N -0.0070(4) 0.0985(2) 0.4758(2) 0.028(2) Uani 1.00 d
N(5) N 0.6844(5) 0.2123(4) 0.7030(3) 0.066(3) Uani 1.00 d
N(6) N 0.1467(6) 0.0188(3) 0.8172(3) 0.065(3) Uani 1.00 d
N(101) N 0.1075(4) 0.2526(2) 0.3899(2) 0.031(2) Uani 1.00 d
N(201) N -0.1396(4) 0.2968(2) 0.4927(2) 0.028(2) Uani 1.00 d
N(301) N 0.1329(5) 0.4682(3) 0.8284(2) 0.042(2) Uani 1.00 d
C(1) C 0.1613(6) 0.3310(3) 0.6741(3) 0.039(2) Uani 1.00 d
C(2) C 0.1381(6) 0.3674(4) 0.7110(3) 0.045(2) Uani 1.00 d
C(3) C 0.1114(6) 0.4223(4) 0.6995(3) 0.048(3) Uani 1.00 d
C(4) C 0.1101(6) 0.4429(3) 0.6512(3) 0.040(2) Uani 1.00 d
C(5) C 0.0896(6) 0.4994(3) 0.6350(4) 0.050(3) Uani 1.00 d
C(6) C 0.0891(6) 0.5141(3) 0.5876(3) 0.046(3) Uani 1.00 d
C(7) C 0.1111(6) 0.4758(3) 0.5504(3) 0.043(2) Uani 1.00 d
C(8) C 0.1173(7) 0.4889(3) 0.5012(4) 0.054(3) Uani 1.00 d
C(9) C 0.1377(7) 0.4477(3) 0.4690(3) 0.054(3) Uani 1.00 d
C(10) C 0.1571(6) 0.3923(3) 0.4878(3) 0.048(3) Uani 1.00 d
C(11) C 0.1337(5) 0.4193(3) 0.5663(3) 0.034(2) Uani 1.00 d
C(12) C 0.1341(5) 0.4028(3) 0.6152(3) 0.030(2) Uani 1.00 d
C(13) C 0.2422(5) 0.0462(3) 0.5405(3) 0.038(2) Uani 1.00 d
C(14) C 0.2884(5) -0.0018(3) 0.5243(3) 0.042(2) Uani 1.00 d
C(15) C 0.2463(6) -0.0325(3) 0.4846(3) 0.043(2) Uani 1.00 d
C(16) C 0.1562(5) -0.0167(3) 0.4602(3) 0.032(2) Uani 1.00 d
C(17) C 0.1062(6) -0.0455(3) 0.4197(3) 0.040(2) Uani 1.00 d
C(18) C 0.0211(6) -0.0288(3) 0.3987(3) 0.038(2) Uani 1.00 d
C(19) C -0.0225(5) 0.0216(3) 0.4159(3) 0.029(2) Uani 1.00 d
C(20) C -0.1097(5) 0.0433(3) 0.3955(3) 0.037(2) Uani 1.00 d
C(21) C -0.1431(5) 0.0909(3) 0.4154(3) 0.040(2) Uani 1.00 d
C(22) C -0.0900(5) 0.1177(3) 0.4557(3) 0.036(2) Uani 1.00 d
C(23) C 0.0253(5) 0.0511(3) 0.4561(3) 0.027(2) Uani 1.00 d
C(24) C 0.1173(5) 0.0316(3) 0.4794(3) 0.027(2) Uani 1.00 d
C(25) C 0.4128(5) 0.1664(3) 0.6458(3) 0.037(2) Uani 1.00 d
C(26) C 0.4406(6) 0.2198(4) 0.6373(4) 0.049(3) Uani 1.00 d
C(27) C 0.5314(6) 0.2349(4) 0.6568(4) 0.057(3) Uani 1.00 d
C(28) C 0.5888(5) 0.1976(4) 0.6834(3) 0.045(2) Uani 1.00 d
C(29) C 0.5597(6) 0.1423(4) 0.6912(4) 0.063(3) Uani 1.00 d
C(30) C 0.4678(6) 0.1262(3) 0.6720(3) 0.044(2) Uani 1.00 d
C(31) C 0.1970(5) 0.1415(3) 0.7132(3) 0.039(2) Uani 1.00 d
C(32) C 0.1482(6) 0.1578(3) 0.7519(3) 0.040(2) Uani 1.00 d
C(33) C 0.1306(6) 0.1166(4) 0.7857(3) 0.050(3) Uani 1.00 d
C(34) C 0.1634(6) 0.0627(4) 0.7808(3) 0.048(3) Uani 1.00 d
C(35) C 0.2098(6) 0.0473(3) 0.7426(3) 0.049(3) Uani 1.00 d
C(36) C 0.2258(6) 0.0867(3) 0.7079(3) 0.045(2) Uani 1.00 d
C(101) C 0.2191(5) 0.2253(3) 0.4897(3) 0.035(2) Uani 1.00 d
C(102) C 0.1815(5) 0.2897(3) 0.3863(3) 0.037(2) Uani 1.00 d
C(103) C 0.1101(5) 0.1933(3) 0.3855(3) 0.031(2) Uani 1.00 d
C(104) C 0.3767(5) 0.1860(3) 0.5012(3) 0.043(2) Uani 1.00 d
C(105) C 0.3289(6) 0.3060(4) 0.3499(3) 0.050(3) Uani 1.00 d
C(106) C 0.1853(6) 0.1109(4) 0.3496(3) 0.053(3) Uani 1.00 d
C(107) C 0.2975(5) 0.2048(3) 0.4607(3) 0.035(2) Uani 1.00 d
C(108) C 0.3336(5) 0.2513(3) 0.4288(3) 0.040(2) Uani 1.00 d
C(109) C 0.2774(5) 0.2630(3) 0.3774(3) 0.040(2) Uani 1.00 d
C(110) C 0.2586(6) 0.2081(3) 0.3491(3) 0.040(2) Uani 1.00 d
C(111) C 0.2046(5) 0.1667(3) 0.3781(3) 0.039(2) Uani 1.00 d
C(112) C 0.2644(5) 0.1536(3) 0.4280(3) 0.038(2) Uani 1.00 d
C(201) C -0.0203(5) 0.2269(3) 0.5703(3) 0.029(2) Uani 1.00 d
C(202) C -0.2061(5) 0.2540(3) 0.4961(3) 0.031(2) Uani 1.00 d
C(203) C -0.1160(5) 0.3407(3) 0.5283(3) 0.027(2) Uani 1.00 d
C(204) C -0.0602(6) 0.2081(3) 0.6522(3) 0.041(2) Uani 1.00 d
C(205) C -0.3508(6) 0.2260(4) 0.5294(3) 0.045(2) Uani 1.00 d
C(206) C -0.1683(6) 0.4005(3) 0.5932(3) 0.045(2) Uani 1.00 d
C(207) C -0.0970(5) 0.2387(3) 0.6034(3) 0.029(2) Uani 1.00 d
C(208) C -0.1926(5) 0.2147(3) 0.5819(3) 0.034(2) Uani 1.00 d
C(209) C -0.2524(5) 0.2521(3) 0.5423(3) 0.032(2) Uani 1.00 d
C(210) C -0.2586(5) 0.3131(3) 0.5619(3) 0.037(2) Uani 1.00 d
C(211) C -0.1618(5) 0.3388(3) 0.5746(3) 0.031(2) Uani 1.00 d
C(212) C -0.1043(5) 0.3026(3) 0.6148(3) 0.035(2) Uani 1.00 d
C(301) C -0.0174(5) 0.2756(3) 0.4406(3) 0.031(2) Uani 1.00 d
C(302) C 0.0173(5) 0.2790(3) 0.3951(3) 0.030(2) Uani 1.00 d
C(303) C -0.0314(5) 0.3080(3) 0.3557(3) 0.036(2) Uani 1.00 d
C(304) C -0.1162(5) 0.3347(3) 0.3627(3) 0.036(2) Uani 1.00 d
C(305) C -0.1514(5) 0.3320(3) 0.4077(3) 0.030(2) Uani 1.00 d
C(306) C -0.0998(5) 0.3013(3) 0.4459(3) 0.028(2) Uani 1.00 d
C(307) C 0.0005(6) 0.3102(4) 0.3054(3) 0.049(3) Uani 1.00 d
C(308) C -0.2408(6) 0.3615(3) 0.4140(3) 0.043(2) Uani 1.00 d
C(401) C 0.1208(6) 0.3258(4) 0.8774(4) 0.064(3) Uani 1.00 d
C(402) C 0.3661(7) 0.3474(5) 0.7904(4) 0.075(4) Uani 1.00 d
C(403) C 0.4368(9) 0.4024(5) 0.6103(5) 0.094(4) Uani 1.00 d
C(404) C 0.620(1) 0.5030(6) 0.7660(8) 0.178(7) Uani 1.00 d
C(405) C 0.8939(9) 0.3881(5) 0.7453(5) 0.097(5) Uani 1.00 d
C(406) C 0.5131(9) 0.4362(5) 0.4519(6) 0.108(5) Uani 1.00 d
C(407) C 0.2001(9) 0.4359(5) 0.3146(5) 0.099(5) Uani 1.00 d
C(408) C 0.0584(7) 0.4882(5) 0.0938(5) 0.083(4) Uani 1.00 d
H(1) H 0.1798 0.2920 0.6831 0.0434 Uiso 1.00 calc
H(2) H 0.1400 0.3535 0.7445 0.0514 Uiso 1.00 calc
H(3) H 0.0927 0.4475 0.7243 0.0548 Uiso 1.00 calc
H(4) H 0.0740 0.5279 0.6602 0.0534 Uiso 1.00 calc
H(5) H 0.0767 0.5537 0.5796 0.0574 Uiso 1.00 calc
H(6) H 0.1047 0.5274 0.4901 0.0605 Uiso 1.00 calc
H(7) H 0.1380 0.4568 0.4344 0.0539 Uiso 1.00 calc
H(8) H 0.1739 0.3630 0.4658 0.0576 Uiso 1.00 calc
H(9) H 0.2723 0.0682 0.5680 0.0421 Uiso 1.00 calc
H(10) H 0.3477 -0.0130 0.5410 0.0432 Uiso 1.00 calc
H(11) H 0.2793 -0.0646 0.4735 0.0470 Uiso 1.00 calc
H(12) H 0.1328 -0.0796 0.4074 0.0489 Uiso 1.00 calc
H(13) H -0.0108 -0.0504 0.3706 0.0412 Uiso 1.00 calc
H(14) H -0.1466 0.0245 0.3681 0.0432 Uiso 1.00 calc
H(15) H -0.2033 0.1068 0.4019 0.0445 Uiso 1.00 calc
H(16) H -0.1137 0.1517 0.4698 0.0390 Uiso 1.00 calc
H(17) H 0.3976 0.2472 0.6183 0.0539 Uiso 1.00 calc
H(18) H 0.5562 0.2715 0.6526 0.0655 Uiso 1.00 calc
H(19) H 0.6036 0.1157 0.7075 0.0667 Uiso 1.00 calc
H(20) H 0.4438 0.0882 0.6784 0.0506 Uiso 1.00 calc
H(21) H 0.1271 0.1973 0.7548 0.0507 Uiso 1.00 calc
H(22) H 0.0952 0.1260 0.8135 0.0582 Uiso 1.00 calc
H(23) H 0.2314 0.0086 0.7414 0.0590 Uiso 1.00 calc
H(24) H 0.2557 0.0750 0.6795 0.0521 Uiso 1.00 calc
H(25) H 0.0172 0.2540 0.4672 0.0361 Uiso 1.00 calc
H(26) H -0.1519 0.3548 0.3358 0.0393 Uiso 1.00 calc
H(27) H 0.3362 0.2868 0.4474 0.0470 Uiso 1.00 calc
H(28) H 0.3965 0.2421 0.4241 0.0470 Uiso 1.00 calc
H(29) H 0.2207 0.2160 0.3179 0.0424 Uiso 1.00 calc
H(30) H 0.3161 0.1919 0.3428 0.0424 Uiso 1.00 calc
H(31) H 0.3173 0.1319 0.4223 0.0423 Uiso 1.00 calc
H(32) H 0.2260 0.1297 0.4464 0.0423 Uiso 1.00 calc
H(33) H 0.3561 0.1558 0.5215 0.0505 Uiso 1.00 calc
H(34) H 0.4297 0.1718 0.4873 0.0505 Uiso 1.00 calc
H(35) H 0.3975 0.2171 0.5229 0.0505 Uiso 1.00 calc
H(36) H 0.3867 0.2920 0.3433 0.0560 Uiso 1.00 calc
H(37) H 0.2910 0.3160 0.3187 0.0560 Uiso 1.00 calc
H(38) H 0.3386 0.3410 0.3686 0.0560 Uiso 1.00 calc
H(39) H 0.1510 0.0850 0.3673 0.0585 Uiso 1.00 calc
H(40) H 0.1499 0.1183 0.3180 0.0585 Uiso 1.00 calc
H(41) H 0.2429 0.0924 0.3442 0.0585 Uiso 1.00 calc
H(42) H 0.0047 0.2717 0.2927 0.0582 Uiso 1.00 calc
H(43) H -0.0414 0.3312 0.2827 0.0582 Uiso 1.00 calc
H(44) H 0.0619 0.3267 0.3079 0.0582 Uiso 1.00 calc
H(45) H -0.2363 0.4012 0.4075 0.0468 Uiso 1.00 calc
H(46) H -0.2909 0.3457 0.3910 0.0468 Uiso 1.00 calc
H(47) H -0.2544 0.3559 0.4466 0.0468 Uiso 1.00 calc
H(48) H -0.1841 0.1784 0.5675 0.0356 Uiso 1.00 calc
H(49) H -0.2292 0.2092 0.6086 0.0356 Uiso 1.00 calc
H(50) H -0.2962 0.3356 0.5361 0.0397 Uiso 1.00 calc
H(51) H -0.2919 0.3130 0.5898 0.0397 Uiso 1.00 calc
H(52) H -0.1301 0.3069 0.6453 0.0412 Uiso 1.00 calc
H(53) H -0.0407 0.3180 0.6209 0.0412 Uiso 1.00 calc
H(54) H -0.1015 0.2128 0.6760 0.0484 Uiso 1.00 calc
H(55) H -0.0508 0.1686 0.6468 0.0484 Uiso 1.00 calc
H(56) H 0.0003 0.2242 0.6660 0.0484 Uiso 1.00 calc
H(57) H -0.3824 0.2236 0.5576 0.0515 Uiso 1.00 calc
H(58) H -0.3883 0.2491 0.5048 0.0515 Uiso 1.00 calc
H(59) H -0.3474 0.1884 0.5157 0.0515 Uiso 1.00 calc
H(60) H -0.1059 0.4175 0.6017 0.0507 Uiso 1.00 calc
H(61) H -0.2036 0.4249 0.5703 0.0507 Uiso 1.00 calc
H(62) H -0.1958 0.4016 0.6240 0.0507 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)
;
P P 0.102 0.094
;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) 93.1(2) yes
O(1) Cu(1) O(202) 90.7(2) yes
O(1) Cu(1) N(1) 90.7(2) yes
O(1) Cu(1) N(2) 161.8(2) yes
O(101) Cu(1) O(202) 108.3(2) yes
O(101) Cu(1) N(1) 162.2(2) yes
O(101) Cu(1) N(2) 89.4(2) yes
O(202) Cu(1) N(1) 89.0(2) yes
O(202) Cu(1) N(2) 105.7(2) yes
N(1) Cu(1) N(2) 81.8(3) yes
O(2) Cu(2) O(102) 95.4(2) yes
O(2) Cu(2) O(201) 92.6(2) yes
O(2) Cu(2) N(3) 91.2(2) yes
O(2) Cu(2) N(4) 163.1(2) yes
O(102) Cu(2) O(201) 102.3(2) yes
O(102) Cu(2) N(3) 93.9(2) yes
O(102) Cu(2) N(4) 100.2(2) yes
O(201) Cu(2) N(3) 162.9(2) yes
O(201) Cu(2) N(4) 90.5(2) yes
N(3) Cu(2) N(4) 81.2(2) yes
O(1) P(1) O(2) 122.8(3) yes
O(1) P(1) O(3) 110.0(3) yes
O(1) P(1) O(4) 104.0(3) yes
O(2) P(1) O(3) 105.2(3) yes
O(2) P(1) O(4) 109.2(3) yes
O(3) P(1) O(4) 104.3(3) yes
Cu(1) O(1) P(1) 145.8(3) yes
Cu(2) O(2) P(1) 138.4(3) yes
P(1) O(3) C(25) 126.9(5) yes
P(1) O(4) C(31) 125.6(5) yes
Cu(1) O(101) C(101) 125.4(5) yes
Cu(2) O(102) C(101) 158.8(5) yes
Cu(2) O(201) C(201) 128.4(4) yes
Cu(1) O(202) C(201) 158.4(5) yes
Cu(1) N(1) C(1) 130.3(5) yes
Cu(1) N(1) C(12) 110.4(5) yes
C(1) N(1) C(12) 119.3(6) yes
Cu(1) N(2) C(10) 128.3(5) yes
Cu(1) N(2) C(11) 113.3(5) yes
C(10) N(2) C(11) 118.4(6) yes
Cu(2) N(3) C(13) 130.7(5) yes
Cu(2) N(3) C(24) 112.8(4) yes
C(13) N(3) C(24) 116.5(6) yes
Cu(2) N(4) C(22) 127.8(5) yes
Cu(2) N(4) C(23) 114.9(4) yes
C(22) N(4) C(23) 117.3(6) yes
O(5) N(5) O(6) 123.0(9) yes
O(5) N(5) C(28) 117.4(9) yes
O(6) N(5) C(28) 119.6(9) yes
O(7) N(6) O(8) 124.9(8) yes
O(7) N(6) C(34) 118.9(8) yes
O(8) N(6) C(34) 116.2(8) yes
C(102) N(101) C(103) 126.0(6) yes
C(102) N(101) C(302) 116.3(6) yes
C(103) N(101) C(302) 117.6(6) yes
C(202) N(201) C(203) 125.0(6) yes
C(202) N(201) C(306) 117.4(6) yes
C(203) N(201) C(306) 117.0(5) yes
O(301) N(301) O(302) 122.0(7) yes
O(301) N(301) O(303) 117.5(7) yes
O(302) N(301) O(303) 120.4(7) yes
N(1) C(1) C(2) 122.2(7) yes
C(1) C(2) C(3) 119.8(7) yes
C(2) C(3) C(4) 120.5(7) yes
C(3) C(4) C(5) 126.2(8) yes
C(3) C(4) C(12) 116.5(7) yes
C(5) C(4) C(12) 117.2(7) yes
C(4) C(5) C(6) 121.0(8) yes
C(5) C(6) C(7) 123.8(7) yes
C(6) C(7) C(8) 126.9(7) yes
C(6) C(7) C(11) 115.7(8) yes
C(8) C(7) C(11) 117.3(7) yes
C(7) C(8) C(9) 120.9(7) yes
C(8) C(9) C(10) 117.8(8) yes
N(2) C(10) C(9) 123.5(8) yes
N(2) C(11) C(7) 121.9(7) yes
N(2) C(11) C(12) 116.5(6) yes
C(7) C(11) C(12) 121.6(7) yes
N(1) C(12) C(4) 121.6(7) yes
N(1) C(12) C(11) 117.8(6) yes
C(4) C(12) C(11) 120.5(7) yes
N(3) C(13) C(14) 122.8(7) yes
C(13) C(14) C(15) 119.4(7) yes
C(14) C(15) C(16) 120.4(7) yes
C(15) C(16) C(17) 125.2(7) yes
C(15) C(16) C(24) 115.1(7) yes
C(17) C(16) C(24) 119.7(7) yes
C(16) C(17) C(18) 122.4(7) yes
C(17) C(18) C(19) 120.9(7) yes
C(18) C(19) C(20) 125.1(7) yes
C(18) C(19) C(23) 118.1(7) yes
C(20) C(19) C(23) 116.8(6) yes
C(19) C(20) C(21) 119.3(7) yes
C(20) C(21) C(22) 119.9(7) yes
N(4) C(22) C(21) 122.5(7) yes
N(4) C(23) C(19) 124.3(6) yes
N(4) C(23) C(24) 115.4(6) yes
C(19) C(23) C(24) 120.3(6) yes
N(3) C(24) C(16) 125.7(6) yes
N(3) C(24) C(23) 115.7(6) yes
C(16) C(24) C(23) 118.6(6) yes
O(3) C(25) C(26) 120.4(7) yes
O(3) C(25) C(30) 115.1(7) yes
C(26) C(25) C(30) 124.4(7) yes
C(25) C(26) C(27) 117.3(8) yes
C(26) C(27) C(28) 121.2(8) yes
N(5) C(28) C(27) 121.8(8) yes
N(5) C(28) C(29) 117.2(8) yes
C(27) C(28) C(29) 121.0(8) yes
C(28) C(29) C(30) 118.8(8) yes
C(25) C(30) C(29) 117.3(8) yes
O(4) C(31) C(32) 114.0(7) yes
O(4) C(31) C(36) 124.1(7) yes
C(32) C(31) C(36) 121.9(7) yes
C(31) C(32) C(33) 118.1(7) yes
C(32) C(33) C(34) 119.0(8) yes
N(6) C(34) C(33) 119.5(8) yes
N(6) C(34) C(35) 118.2(8) yes
C(33) C(34) C(35) 122.3(8) yes
C(34) C(35) C(36) 119.9(8) yes
C(31) C(36) C(35) 118.7(8) yes
O(101) C(101) O(102) 124.7(7) yes
O(101) C(101) C(107) 116.1(6) yes
O(102) C(101) C(107) 119.1(7) yes
O(103) C(102) N(101) 120.6(7) yes
O(103) C(102) C(109) 121.8(7) yes
N(101) C(102) C(109) 117.6(6) yes
O(104) C(103) N(101) 119.9(7) yes
O(104) C(103) C(111) 123.3(6) yes
N(101) C(103) C(111) 116.7(6) yes
C(101) C(107) C(104) 104.1(6) yes
C(101) C(107) C(108) 113.7(6) yes
C(101) C(107) C(112) 110.5(6) yes
C(104) C(107) C(108) 109.6(6) yes
C(104) C(107) C(112) 109.5(6) yes
C(108) C(107) C(112) 109.3(6) yes
C(107) C(108) C(109) 117.8(6) yes
C(102) C(109) C(105) 108.4(6) yes
C(102) C(109) C(108) 107.1(6) yes
C(102) C(109) C(110) 108.8(6) yes
C(105) C(109) C(108) 109.7(6) yes
C(105) C(109) C(110) 112.2(7) yes
C(108) C(109) C(110) 110.4(6) yes
C(109) C(110) C(111) 110.0(6) yes
C(103) C(111) C(106) 108.3(6) yes
C(103) C(111) C(110) 109.6(6) yes
C(103) C(111) C(112) 111.2(6) yes
C(106) C(111) C(110) 110.4(7) yes
C(106) C(111) C(112) 108.6(6) yes
C(110) C(111) C(112) 108.8(6) yes
C(107) C(112) C(111) 116.7(6) yes
O(201) C(201) O(202) 126.5(7) yes
O(201) C(201) C(207) 114.0(6) yes
O(202) C(201) C(207) 119.4(6) yes
O(203) C(202) N(201) 119.9(7) yes
O(203) C(202) C(209) 122.4(7) yes
N(201) C(202) C(209) 117.7(6) yes
O(204) C(203) N(201) 117.3(6) yes
O(204) C(203) C(211) 125.3(6) yes
N(201) C(203) C(211) 117.4(6) yes
C(201) C(207) C(204) 103.5(6) yes
C(201) C(207) C(208) 112.9(6) yes
C(201) C(207) C(212) 111.6(6) yes
C(204) C(207) C(208) 110.1(6) yes
C(204) C(207) C(212) 107.7(6) yes
C(208) C(207) C(212) 110.7(6) yes
C(207) C(208) C(209) 116.3(6) yes
C(202) C(209) C(205) 108.8(6) yes
C(202) C(209) C(208) 109.4(6) yes
C(202) C(209) C(210) 108.6(6) yes
C(205) C(209) C(208) 109.8(6) yes
C(205) C(209) C(210) 110.6(6) yes
C(208) C(209) C(210) 109.5(6) yes
C(209) C(210) C(211) 110.8(6) yes
C(203) C(211) C(206) 107.7(6) yes
C(203) C(211) C(210) 108.5(6) yes
C(203) C(211) C(212) 111.1(6) yes
C(206) C(211) C(210) 110.6(6) yes
C(206) C(211) C(212) 109.6(6) yes
C(210) C(211) C(212) 109.3(6) yes
C(207) C(212) C(211) 116.1(6) yes
C(302) C(301) C(306) 119.6(7) yes
N(101) C(302) C(301) 119.5(6) yes
N(101) C(302) C(303) 119.6(7) yes
C(301) C(302) C(303) 120.9(7) yes
C(302) C(303) C(304) 118.0(7) yes
C(302) C(303) C(307) 122.8(7) yes
C(304) C(303) C(307) 119.2(7) yes
C(303) C(304) C(305) 121.9(7) yes
C(304) C(305) C(306) 117.4(6) yes
C(304) C(305) C(308) 120.4(7) yes
C(306) C(305) C(308) 122.1(7) yes
N(201) C(306) C(301) 121.0(6) yes
N(201) C(306) C(305) 116.9(6) yes
C(301) C(306) C(305) 122.1(7) yes
Cl(1) C(401) Cl(2) 110.3(5) yes
Cl(3) C(402) Cl(4) 108.8(6) yes
Cl(5) C(403) Cl(6) 113.6(7) yes
Cl(14) C(404) Cl(7) 113.0(8) yes
Cl(15) C(405) Cl(8) 110.9(6) yes
Cl(12) C(406) Cl(9) 111.6(7) yes
Cl(13) C(407) Cl(10) 114.0(7) yes
Cl(16) C(408) Cl(11) 109.8(6) 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) 1.964(5) yes
Cu(1) O(101) 1.940(5) yes
Cu(1) O(202) 2.181(5) yes
Cu(1) N(1) 2.034(6) yes
Cu(1) N(2) 1.981(6) yes
Cu(2) O(2) 1.989(5) yes
Cu(2) O(102) 2.143(5) yes
Cu(2) O(201) 1.933(5) yes
Cu(2) N(3) 2.033(6) yes
Cu(2) N(4) 2.005(6) yes
Cl(1) C(401) 1.769(9) yes
Cl(2) C(401) 1.77(1) yes
Cl(3) C(402) 1.77(1) yes
Cl(4) C(402) 1.76(1) yes
Cl(5) C(403) 1.70(1) yes
Cl(6) C(403) 1.75(1) yes
Cl(7) C(404) 1.72(2) yes
Cl(8) C(405) 1.68(1) yes
Cl(9) C(406) 1.83(1) yes
Cl(10) C(407) 1.78(1) yes
Cl(11) C(408) 1.77(1) yes
Cl(12) C(406) 1.69(1) yes
Cl(13) C(407) 1.70(1) yes
Cl(14) C(404) 1.72(1) yes
Cl(15) C(405) 1.85(1) yes
Cl(16) C(408) 1.79(1) yes
P(1) O(1) 1.477(5) yes
P(1) O(2) 1.471(5) yes
P(1) O(3) 1.589(5) yes
P(1) O(4) 1.598(5) yes
O(3) C(25) 1.421(8) yes
O(4) C(31) 1.409(9) yes
O(5) N(5) 1.20(1) yes
O(6) N(5) 1.22(1) yes
O(7) N(6) 1.232(10) yes
O(8) N(6) 1.23(1) yes
O(101) C(101) 1.285(8) yes
O(102) C(101) 1.249(8) yes
O(103) C(102) 1.209(9) yes
O(104) C(103) 1.206(8) yes
O(201) C(201) 1.275(8) yes
O(202) C(201) 1.247(8) yes
O(203) C(202) 1.209(8) yes
O(204) C(203) 1.221(8) yes
O(301) N(301) 1.226(9) yes
O(302) N(301) 1.234(8) yes
O(303) N(301) 1.236(8) yes
N(1) C(1) 1.321(9) yes
N(1) C(12) 1.370(9) yes
N(2) C(10) 1.32(1) yes
N(2) C(11) 1.359(9) yes
N(3) C(13) 1.336(9) yes
N(3) C(24) 1.370(9) yes
N(4) C(22) 1.322(9) yes
N(4) C(23) 1.343(9) yes
N(5) C(28) 1.45(1) yes
N(6) C(34) 1.47(1) yes
N(101) C(102) 1.388(9) yes
N(101) C(103) 1.394(9) yes
N(101) C(302) 1.464(9) yes
N(201) C(202) 1.398(9) yes
N(201) C(203) 1.421(9) yes
N(201) C(306) 1.474(9) yes
C(1) C(2) 1.40(1) yes
C(2) C(3) 1.36(1) yes
C(3) C(4) 1.40(1) yes
C(4) C(5) 1.41(1) yes
C(4) C(12) 1.43(1) yes
C(5) C(6) 1.34(1) yes
C(6) C(7) 1.42(1) yes
C(7) C(8) 1.39(1) yes
C(7) C(11) 1.418(10) yes
C(8) C(9) 1.36(1) yes
C(9) C(10) 1.41(1) yes
C(11) C(12) 1.39(1) yes
C(13) C(14) 1.41(1) yes
C(14) C(15) 1.37(1) yes
C(15) C(16) 1.42(1) yes
C(16) C(17) 1.40(1) yes
C(16) C(24) 1.396(9) yes
C(17) C(18) 1.34(1) yes
C(18) C(19) 1.45(1) yes
C(19) C(20) 1.397(10) yes
C(19) C(23) 1.394(10) yes
C(20) C(21) 1.36(1) yes
C(21) C(22) 1.40(1) yes
C(23) C(24) 1.459(9) yes
C(25) C(26) 1.35(1) yes
C(25) C(30) 1.37(1) yes
C(26) C(27) 1.39(1) yes
C(27) C(28) 1.34(1) yes
C(28) C(29) 1.39(1) yes
C(29) C(30) 1.40(1) yes
C(31) C(32) 1.40(1) yes
C(31) C(36) 1.36(1) yes
C(32) C(33) 1.38(1) yes
C(33) C(34) 1.36(1) yes
C(34) C(35) 1.36(1) yes
C(35) C(36) 1.36(1) yes
C(101) C(107) 1.54(1) yes
C(102) C(109) 1.56(1) yes
C(103) C(111) 1.54(1) yes
C(104) C(107) 1.54(1) yes
C(105) C(109) 1.51(1) yes
C(106) C(111) 1.53(1) yes
C(107) C(108) 1.53(1) yes
C(107) C(112) 1.53(1) yes
C(108) C(109) 1.54(1) yes
C(109) C(110) 1.51(1) yes
C(110) C(111) 1.53(1) yes
C(111) C(112) 1.54(1) yes
C(201) C(207) 1.547(10) yes
C(202) C(209) 1.50(1) yes
C(203) C(211) 1.505(10) yes
C(204) C(207) 1.54(1) yes
C(205) C(209) 1.54(1) yes
C(206) C(211) 1.538(10) yes
C(207) C(208) 1.526(10) yes
C(207) C(212) 1.533(10) yes
C(208) C(209) 1.55(1) yes
C(209) C(210) 1.532(10) yes
C(210) C(211) 1.51(1) yes
C(211) C(212) 1.53(1) yes
C(301) C(302) 1.40(1) yes
C(301) C(306) 1.355(9) yes
C(302) C(303) 1.375(10) yes
C(303) C(304) 1.41(1) yes
C(303) C(307) 1.51(1) yes
C(304) C(305) 1.39(1) yes
C(305) C(306) 1.394(10) yes
C(305) C(308) 1.49(1) yes
