#------------------------------------------------------------------------------
#$Date: 2018-09-09 22:57:28 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/36/7113685.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_7113685
loop_
_publ_author_name
'Fujii, Tatsuya'
'Naito, Asako'
'Yamaguchi, Syuhei'
'Wada, Akira'
'Funahashi, Yasuhiro'
'Jitsukawa, Koichiro'
'Nagatomo, Shigenori'
'Kitagawa, Teizo'
'Masuda, Hideki'
_publ_section_title
;
 Construction of a square-planar hydroperoxo-copper(II) complex inducing a
 higher catalytic reactivity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2700
_journal_page_last               2701
_journal_paper_doi               10.1039/b308073k
_journal_year                    2003
_chemical_formula_sum            'C16 H23 Cl2 Cu N3 O9'
_chemical_formula_weight         535.82
_chemical_name_common            Cu(II)-BPBA-MeOH
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_date             'Sun Mar 30 07:35:08 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 106.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7793(5)
_cell_length_b                   19.3635(6)
_cell_length_c                   17.3317(7)
_cell_measurement_reflns_used    15997
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4441.4(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_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 1.8499
_diffrn_measured_fraction_theta_max 1.8499
_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  0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17844
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0383
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                17844
_reflns_number_total             18871
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_duplicate_entry             7104867
_cod_data_source_file            b308073k.txt
_cod_data_source_block           CuBpbaMeOH
_cod_original_formula_sum        'C16 H23 Cl2 Cu N3 O9 '
_cod_database_code               7113685
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-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 0.4430(3) 0.51265(1) -0.2164(3) 0.01774(7) Uani 1.00 d
Cu(2) Cu 0.4618(3) 0.01550(2) -0.1735(3) 0.02192(8) Uani 1.00 d
Cu(3) Cu 0.9422(3) -0.23790(1) 0.1292(3) 0.01957(7) Uani 1.00 d
Cu(4) Cu 0.9492(3) 0.26118(2) 0.1151(3) 0.02376(8) Uani 1.00 d
Cl(1) Cl 0.7128(3) 0.49060(3) -0.2093(3) 0.0223(1) Uani 1.00 d
Cl(2) Cl 0.1757(3) 0.43474(3) -0.1903(3) 0.0271(1) Uani 1.00 d
Cl(3) Cl 0.2072(3) 0.31560(3) -0.3915(3) 0.0275(2) Uani 1.00 d
Cl(4) Cl 0.6672(3) 0.25020(3) 0.1366(3) 0.0256(1) Uani 1.00 d
Cl(5) Cl 1.1940(3) 0.18883(3) 0.1073(3) 0.0271(2) Uani 1.00 d
Cl(6) Cl 0.7473(3) 0.00256(4) -0.1811(3) 0.0287(2) Uani 1.00 d
Cl(7) Cl 0.2105(3) -0.05026(4) -0.1670(3) 0.0273(1) Uani 1.00 d
Cl(8) Cl 0.6545(3) -0.24570(3) 0.1001(3) 0.0230(1) Uani 1.00 d
O(1) O 0.4225(3) 0.41626(9) -0.2621(3) 0.0268(5) Uani 1.00 d
O(2) O 0.4440(3) -0.08779(10) -0.1849(3) 0.0341(5) Uani 1.00 d
O(3) O 0.9516(3) -0.33574(10) 0.1678(3) 0.0330(5) Uani 1.00 d
O(4) O 0.9661(4) 0.1583(1) 0.1349(3) 0.0419(6) Uani 1.00 d
O(5) O 0.6138(4) 0.5212(1) -0.2416(3) 0.0315(5) Uani 1.00 d
O(6) O 0.7117(4) 0.4225(1) -0.2412(3) 0.0456(6) Uani 1.00 d
O(7) O 0.7363(4) 0.4885(1) -0.1239(3) 0.0414(6) Uani 1.00 d
O(8) O 0.7849(4) 0.5324(1) -0.2331(3) 0.0503(7) Uani 1.00 d
O(9) O 0.2708(4) 0.4535(1) -0.2011(3) 0.0596(8) Uani 1.00 d
O(10) O 0.1451(4) 0.4866(1) -0.1436(3) 0.0520(8) Uani 1.00 d
O(11) O 0.1843(4) 0.3696(1) -0.1494(3) 0.0689(9) Uani 1.00 d
O(12) O 0.1030(4) 0.4280(1) -0.2675(3) 0.0502(7) Uani 1.00 d
O(13) O 0.2105(4) 0.3825(1) -0.4261(3) 0.0516(7) Uani 1.00 d
O(14) O 0.2689(4) 0.3163(1) -0.3094(3) 0.0450(6) Uani 1.00 d
O(15) O 0.2438(4) 0.2654(1) -0.4369(3) 0.0587(8) Uani 1.00 d
O(16) O 0.1047(4) 0.2991(1) -0.3942(3) 0.0456(7) Uani 1.00 d
O(17) O 0.6544(4) 0.3194(1) 0.1630(3) 0.0357(5) Uani 1.00 d
O(18) O 0.7729(4) 0.2387(1) 0.1488(3) 0.0559(8) Uani 1.00 d
O(19) O 0.6315(4) 0.2004(1) 0.1825(3) 0.0657(9) Uani 1.00 d
O(20) O 0.6171(4) 0.2445(1) 0.0535(3) 0.0637(8) Uani 1.00 d
O(21) O 1.1190(4) 0.2426(1) 0.0883(3) 0.0649(9) Uani 1.00 d
O(22) O 1.2579(4) 0.1963(2) 0.1853(3) 0.077(1) Uani 1.00 d
O(23) O 1.2516(4) 0.1906(1) 0.0516(3) 0.0515(7) Uani 1.00 d
O(24) O 1.1413(4) 0.1237(1) 0.0993(3) 0.0506(7) Uani 1.00 d
O(25) O 0.7871(4) 0.0259(2) -0.0999(3) 0.0585(8) Uani 1.00 d
O(26) O 0.7630(4) 0.0547(2) -0.2339(3) 0.0734(10) Uani 1.00 d
O(27) O 0.7926(5) -0.0594(2) -0.1953(4) 0.108(1) Uani 1.00 d
O(28) O 0.6409(4) -0.0050(2) -0.2020(4) 0.086(1) Uani 1.00 d
O(29) O 0.2938(4) -0.0018(1) -0.1429(3) 0.0581(9) Uani 1.00 d
O(30) O 0.1527(4) -0.0359(2) -0.2468(3) 0.081(1) Uani 1.00 d
O(31) O 0.1527(4) -0.0422(2) -0.1122(3) 0.0550(8) Uani 1.00 d
O(32) O 0.2561(4) -0.1184(1) -0.1599(3) 0.0490(7) Uani 1.00 d
O(33) O 0.7555(4) -0.2234(1) 0.1447(3) 0.0321(5) Uani 1.00 d
O(34) O 0.6586(4) -0.3153(1) 0.0764(3) 0.0701(9) Uani 1.00 d
O(35) O 0.5896(4) -0.2381(2) 0.1502(3) 0.0626(9) Uani 1.00 d
O(36) O 0.6186(4) -0.2044(1) 0.0294(3) 0.0560(7) Uani 1.00 d
N(1) N 0.4631(4) 0.61125(10) -0.1694(3) 0.0165(4) Uani 1.00 d
N(2) N 0.5078(4) 0.4848(1) -0.1068(3) 0.0185(5) Uani 1.00 d
N(3) N 0.3941(4) 0.5590(1) -0.3208(3) 0.0211(5) Uani 1.00 d
N(4) N 0.4896(4) 0.1208(1) -0.1639(3) 0.0183(4) Uani 1.00 d
N(5) N 0.5432(4) 0.0114(1) -0.0622(3) 0.0235(5) Uani 1.00 d
N(6) N 0.4080(4) 0.0345(1) -0.2891(3) 0.0255(5) Uani 1.00 d
N(7) N 0.9294(4) -0.1368(1) 0.0884(3) 0.0172(4) Uani 1.00 d
N(8) N 0.9926(4) -0.1971(1) 0.2348(3) 0.0241(5) Uani 1.00 d
N(9) N 0.8721(4) -0.2610(1) 0.0191(3) 0.0250(5) Uani 1.00 d
N(10) N 0.9142(4) 0.3649(1) 0.0939(3) 0.0181(5) Uani 1.00 d
N(11) N 1.0019(4) 0.2877(1) 0.2270(3) 0.0276(5) Uani 1.00 d
N(12) N 0.8715(4) 0.2499(1) 0.0022(3) 0.0266(5) Uani 1.00 d
C(1) C 0.5564(4) 0.6041(1) -0.1002(3) 0.0201(5) Uani 1.00 d
C(2) C 0.5574(4) 0.5354(1) -0.0597(3) 0.0188(5) Uani 1.00 d
C(3) C 0.6065(4) 0.5251(1) 0.0207(3) 0.0248(6) Uani 1.00 d
C(4) C 0.6033(4) 0.4594(1) 0.0535(3) 0.0281(6) Uani 1.00 d
C(5) C 0.5530(4) 0.4074(1) 0.0046(3) 0.0260(6) Uani 1.00 d
C(6) C 0.5056(4) 0.4215(1) -0.0750(3) 0.0237(6) Uani 1.00 d
C(7) C 0.4830(4) 0.6521(1) -0.2371(3) 0.0208(6) Uani 1.00 d
C(8) C 0.4194(4) 0.6267(1) -0.3174(3) 0.0219(6) Uani 1.00 d
C(9) C 0.3887(4) 0.6685(1) -0.3849(3) 0.0291(7) Uani 1.00 d
C(10) C 0.3305(4) 0.6408(2) -0.4558(3) 0.0350(7) Uani 1.00 d
C(11) C 0.3046(4) 0.5715(2) -0.4595(3) 0.0318(7) Uani 1.00 d
C(12) C 0.3381(4) 0.5321(2) -0.3910(3) 0.0270(6) Uani 1.00 d
C(13) C 0.3742(4) 0.6418(1) -0.1421(3) 0.0216(6) Uani 1.00 d
C(14) C 0.3937(4) 0.7180(2) -0.1163(3) 0.0354(7) Uani 1.00 d
C(15) C 0.2787(4) 0.6376(2) -0.2116(3) 0.0273(6) Uani 1.00 d
C(16) C 0.3586(4) 0.6006(1) -0.0719(3) 0.0267(6) Uani 1.00 d
C(17) C 0.4768(4) 0.3838(2) -0.3130(3) 0.0377(8) Uani 1.00 d
C(18) C 0.5874(4) 0.1250(1) -0.0992(3) 0.0214(6) Uani 1.00 d
C(19) C 0.5966(4) 0.0692(1) -0.0376(3) 0.0210(6) Uani 1.00 d
C(20) C 0.6601(4) 0.0758(2) 0.0390(3) 0.0310(7) Uani 1.00 d
C(21) C 0.6695(4) 0.0222(2) 0.0929(3) 0.0361(7) Uani 1.00 d
C(22) C 0.6138(4) -0.0380(2) 0.0677(3) 0.0377(8) Uani 1.00 d
C(23) C 0.5524(4) -0.0415(1) -0.0104(3) 0.0311(7) Uani 1.00 d
C(24) C 0.5031(4) 0.1384(1) -0.2439(3) 0.0254(6) Uani 1.00 d
C(25) C 0.4344(4) 0.0967(1) -0.3099(3) 0.0250(6) Uani 1.00 d
C(26) C 0.4012(4) 0.1204(2) -0.3887(3) 0.0332(7) Uani 1.00 d
C(27) C 0.3415(4) 0.0775(2) -0.4474(3) 0.0391(8) Uani 1.00 d
C(28) C 0.3153(4) 0.0123(2) -0.4251(3) 0.0366(7) Uani 1.00 d
C(29) C 0.3482(4) -0.0075(2) -0.3455(3) 0.0331(7) Uani 1.00 d
C(30) C 0.4082(4) 0.1667(1) -0.1434(3) 0.0232(6) Uani 1.00 d
C(31) C 0.4389(4) 0.2433(1) -0.1370(3) 0.0327(7) Uani 1.00 d
C(32) C 0.3085(4) 0.1591(1) -0.2092(3) 0.0281(6) Uani 1.00 d
C(33) C 0.3950(4) 0.1435(2) -0.0621(3) 0.0329(7) Uani 1.00 d
C(34) C 0.4974(4) -0.1341(2) -0.2228(4) 0.049(1) Uani 1.00 d
C(35) C 0.9108(4) -0.0999(1) 0.1590(3) 0.0235(6) Uani 1.00 d
C(36) C 0.9732(4) -0.1306(1) 0.2367(3) 0.0247(6) Uani 1.00 d
C(37) C 1.0079(4) -0.0908(2) 0.3070(3) 0.0385(8) Uani 1.00 d
C(38) C 1.0636(4) -0.1234(2) 0.3749(3) 0.0502(9) Uani 1.00 d
C(39) C 1.0842(4) -0.1925(2) 0.3740(3) 0.0470(8) Uani 1.00 d
C(40) C 1.0480(4) -0.2294(2) 0.3023(3) 0.0346(7) Uani 1.00 d
C(41) C 0.8370(4) -0.1389(1) 0.0181(3) 0.0249(6) Uani 1.00 d
C(42) C 0.8280(4) -0.2071(2) -0.0253(3) 0.0281(6) Uani 1.00 d
C(43) C 0.7746(4) -0.2150(2) -0.1067(3) 0.0454(8) Uani 1.00 d
C(44) C 0.7685(4) -0.2806(2) -0.1393(3) 0.0544(10) Uani 1.00 d
C(45) C 0.8140(4) -0.3368(2) -0.0927(3) 0.0486(9) Uani 1.00 d
C(46) C 0.8652(4) -0.3245(2) -0.0143(3) 0.0372(8) Uani 1.00 d
C(47) C 1.0209(4) -0.1079(1) 0.0642(3) 0.0227(6) Uani 1.00 d
C(48) C 1.0346(4) -0.1475(1) -0.0080(3) 0.0275(6) Uani 1.00 d
C(49) C 1.0076(4) -0.0304(1) 0.0431(3) 0.0343(7) Uani 1.00 d
C(50) C 1.1168(4) -0.1174(1) 0.1340(3) 0.0258(6) Uani 1.00 d
C(51) C 0.8855(4) -0.3669(2) 0.2095(3) 0.0435(9) Uani 1.00 d
C(52) C 0.9002(4) 0.3878(1) 0.1731(3) 0.0247(6) Uani 1.00 d
C(53) C 0.9713(4) 0.3506(2) 0.2424(3) 0.0261(6) Uani 1.00 d
C(54) C 1.0007(4) 0.3775(2) 0.3201(3) 0.0391(8) Uani 1.00 d
C(55) C 1.0623(4) 0.3377(2) 0.3813(3) 0.0474(9) Uani 1.00 d
C(56) C 1.0929(4) 0.2737(2) 0.3640(3) 0.0485(8) Uani 1.00 d
C(57) C 1.0636(4) 0.2497(2) 0.2871(3) 0.0389(8) Uani 1.00 d
C(58) C 0.8139(4) 0.3620(1) 0.0312(3) 0.0218(6) Uani 1.00 d
C(59) C 0.8113(4) 0.3041(1) -0.0270(3) 0.0255(6) Uani 1.00 d
C(60) C 0.7499(4) 0.3062(2) -0.1058(3) 0.0348(7) Uani 1.00 d
C(61) C 0.7533(4) 0.2522(2) -0.1557(3) 0.0432(8) Uani 1.00 d
C(62) C 0.8163(4) 0.1969(2) -0.1263(3) 0.0462(9) Uani 1.00 d
C(63) C 0.8738(4) 0.1963(2) -0.0466(3) 0.0380(8) Uani 1.00 d
C(64) C 0.9896(4) 0.4122(1) 0.0670(3) 0.0236(6) Uani 1.00 d
C(65) C 1.0047(4) 0.3847(2) -0.0117(3) 0.0330(7) Uani 1.00 d
C(66) C 0.9524(4) 0.4870(1) 0.0541(3) 0.0369(8) Uani 1.00 d
C(67) C 1.0899(4) 0.4107(1) 0.1325(3) 0.0285(6) Uani 1.00 d
C(68) C 0.9211(4) 0.1157(2) 0.1853(4) 0.050(1) Uani 1.00 d
H(1) H 0.6154 0.6075 -0.1188 0.0251 Uiso 1.00 calc
H(2) H 0.5586 0.6397 -0.0619 0.0251 Uiso 1.00 calc
H(3) H 0.6433 0.5624 0.0534 0.0292 Uiso 1.00 calc
H(4) H 0.6365 0.4508 0.1096 0.0327 Uiso 1.00 calc
H(5) H 0.5530 0.3614 0.0259 0.0309 Uiso 1.00 calc
H(6) H 0.4707 0.3857 -0.1088 0.0286 Uiso 1.00 calc
H(7) H 0.4683 0.6993 -0.2309 0.0262 Uiso 1.00 calc
H(8) H 0.5532 0.6480 -0.2349 0.0262 Uiso 1.00 calc
H(9) H 0.4077 0.7167 -0.3817 0.0375 Uiso 1.00 calc
H(10) H 0.3094 0.6689 -0.5024 0.0412 Uiso 1.00 calc
H(11) H 0.2639 0.5514 -0.5081 0.0407 Uiso 1.00 calc
H(12) H 0.3239 0.4835 -0.3917 0.0326 Uiso 1.00 calc
H(13) H 0.4545 0.7209 -0.0725 0.0450 Uiso 1.00 calc
H(14) H 0.4028 0.7443 -0.1599 0.0450 Uiso 1.00 calc
H(15) H 0.3392 0.7351 -0.0995 0.0450 Uiso 1.00 calc
H(16) H 0.2242 0.6555 -0.1946 0.0330 Uiso 1.00 calc
H(17) H 0.2880 0.6652 -0.2549 0.0330 Uiso 1.00 calc
H(18) H 0.2671 0.5916 -0.2279 0.0330 Uiso 1.00 calc
H(19) H 0.3044 0.6189 -0.0547 0.0322 Uiso 1.00 calc
H(20) H 0.3456 0.5534 -0.0865 0.0322 Uiso 1.00 calc
H(21) H 0.4190 0.6022 -0.0267 0.0322 Uiso 1.00 calc
H(22) H 0.4544 0.3387 -0.3266 0.0467 Uiso 1.00 calc
H(23) H 0.4686 0.4108 -0.3610 0.0467 Uiso 1.00 calc
H(24) H 0.5486 0.3829 -0.2858 0.0467 Uiso 1.00 calc
H(25) H 0.6431 0.1206 -0.1229 0.0269 Uiso 1.00 calc
H(26) H 0.5937 0.1689 -0.0732 0.0269 Uiso 1.00 calc
H(27) H 0.6990 0.1181 0.0556 0.0386 Uiso 1.00 calc
H(28) H 0.7146 0.0251 0.1468 0.0436 Uiso 1.00 calc
H(29) H 0.6191 -0.0764 0.1033 0.0465 Uiso 1.00 calc
H(30) H 0.5178 -0.0831 -0.0272 0.0373 Uiso 1.00 calc
H(31) H 0.4903 0.1861 -0.2537 0.0323 Uiso 1.00 calc
H(32) H 0.5723 0.1292 -0.2427 0.0323 Uiso 1.00 calc
H(33) H 0.4199 0.1657 -0.4027 0.0396 Uiso 1.00 calc
H(34) H 0.3205 0.0926 -0.5013 0.0477 Uiso 1.00 calc
H(35) H 0.2758 -0.0179 -0.4646 0.0443 Uiso 1.00 calc
H(36) H 0.3293 -0.0519 -0.3293 0.0420 Uiso 1.00 calc
H(37) H 0.5024 0.2495 -0.0960 0.0404 Uiso 1.00 calc
H(38) H 0.4490 0.2586 -0.1868 0.0404 Uiso 1.00 calc
H(39) H 0.3895 0.2708 -0.1241 0.0404 Uiso 1.00 calc
H(40) H 0.2589 0.1864 -0.1963 0.0348 Uiso 1.00 calc
H(41) H 0.3188 0.1741 -0.2587 0.0348 Uiso 1.00 calc
H(42) H 0.2891 0.1120 -0.2136 0.0348 Uiso 1.00 calc
H(43) H 0.3458 0.1703 -0.0489 0.0383 Uiso 1.00 calc
H(44) H 0.3763 0.0959 -0.0655 0.0383 Uiso 1.00 calc
H(45) H 0.4584 0.1482 -0.0215 0.0383 Uiso 1.00 calc
H(46) H 0.4748 -0.1799 -0.2191 0.0586 Uiso 1.00 calc
H(47) H 0.4869 -0.1215 -0.2771 0.0586 Uiso 1.00 calc
H(48) H 0.5685 -0.1318 -0.1959 0.0586 Uiso 1.00 calc
H(49) H 0.9292 -0.0527 0.1570 0.0296 Uiso 1.00 calc
H(50) H 0.8422 -0.1036 0.1568 0.0296 Uiso 1.00 calc
H(51) H 0.9929 -0.0430 0.3082 0.0458 Uiso 1.00 calc
H(52) H 1.0909 -0.0980 0.4238 0.0601 Uiso 1.00 calc
H(53) H 1.1235 -0.2151 0.4221 0.0556 Uiso 1.00 calc
H(54) H 1.0627 -0.2775 0.3013 0.0449 Uiso 1.00 calc
H(55) H 0.7797 -0.1316 0.0361 0.0297 Uiso 1.00 calc
H(56) H 0.8425 -0.1023 -0.0181 0.0297 Uiso 1.00 calc
H(57) H 0.7431 -0.1759 -0.1376 0.0577 Uiso 1.00 calc
H(58) H 0.7341 -0.2867 -0.1942 0.0667 Uiso 1.00 calc
H(59) H 0.8119 -0.3828 -0.1137 0.0567 Uiso 1.00 calc
H(60) H 0.8975 -0.3631 0.0192 0.0473 Uiso 1.00 calc
H(61) H 1.0462 -0.1951 0.0058 0.0324 Uiso 1.00 calc
H(62) H 0.9770 -0.1424 -0.0512 0.0324 Uiso 1.00 calc
H(63) H 1.0926 -0.1298 -0.0216 0.0324 Uiso 1.00 calc
H(64) H 1.0657 -0.0132 0.0285 0.0434 Uiso 1.00 calc
H(65) H 0.9497 -0.0239 -0.0017 0.0434 Uiso 1.00 calc
H(66) H 0.9998 -0.0045 0.0873 0.0434 Uiso 1.00 calc
H(67) H 1.1283 -0.1653 0.1465 0.0318 Uiso 1.00 calc
H(68) H 1.1742 -0.0996 0.1192 0.0318 Uiso 1.00 calc
H(69) H 1.1107 -0.0935 0.1801 0.0318 Uiso 1.00 calc
H(70) H 0.8912 -0.3426 0.2590 0.0521 Uiso 1.00 calc
H(71) H 0.8180 -0.3649 0.1775 0.0521 Uiso 1.00 calc
H(72) H 0.9045 -0.4138 0.2224 0.0521 Uiso 1.00 calc
H(73) H 0.9140 0.4367 0.1794 0.0310 Uiso 1.00 calc
H(74) H 0.8333 0.3797 0.1738 0.0310 Uiso 1.00 calc
H(75) H 0.9794 0.4227 0.3308 0.0465 Uiso 1.00 calc
H(76) H 1.0845 0.3545 0.4359 0.0553 Uiso 1.00 calc
H(77) H 1.1354 0.2457 0.4065 0.0575 Uiso 1.00 calc
H(78) H 1.0886 0.2052 0.2750 0.0488 Uiso 1.00 calc
H(79) H 0.7625 0.3548 0.0571 0.0266 Uiso 1.00 calc
H(80) H 0.8027 0.4044 0.0028 0.0266 Uiso 1.00 calc
H(81) H 0.7064 0.3448 -0.1244 0.0422 Uiso 1.00 calc
H(82) H 0.7149 0.2512 -0.2101 0.0521 Uiso 1.00 calc
H(83) H 0.8230 0.1588 -0.1594 0.0545 Uiso 1.00 calc
H(84) H 0.9156 0.1567 -0.0258 0.0478 Uiso 1.00 calc
H(85) H 1.0286 0.3380 -0.0048 0.0412 Uiso 1.00 calc
H(86) H 0.9426 0.3858 -0.0531 0.0412 Uiso 1.00 calc
H(87) H 1.0533 0.4120 -0.0280 0.0412 Uiso 1.00 calc
H(88) H 1.0018 0.5147 0.0392 0.0434 Uiso 1.00 calc
H(89) H 0.8909 0.4889 0.0131 0.0434 Uiso 1.00 calc
H(90) H 0.9429 0.5049 0.1028 0.0434 Uiso 1.00 calc
H(91) H 1.1167 0.3651 0.1403 0.0355 Uiso 1.00 calc
H(92) H 1.1387 0.4401 0.1186 0.0355 Uiso 1.00 calc
H(93) H 1.0814 0.4270 0.1826 0.0355 Uiso 1.00 calc
H(94) H 0.8502 0.1182 0.1666 0.0610 Uiso 1.00 calc
H(95) H 0.9423 0.0688 0.1837 0.0610 Uiso 1.00 calc
H(96) H 0.9434 0.1317 0.2394 0.0610 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) N(1) 179.68(10) yes
O(1) Cu(1) N(2) 96.0(1) yes
O(1) Cu(1) N(3) 94.9(1) yes
N(1) Cu(1) N(2) 84.01(10) yes
N(1) Cu(1) N(3) 85.1(1) yes
N(2) Cu(1) N(3) 167.8(1) yes
O(2) Cu(2) N(4) 175.9(1) yes
O(2) Cu(2) N(5) 94.4(1) yes
O(2) Cu(2) N(6) 94.9(1) yes
N(4) Cu(2) N(5) 85.3(1) yes
N(4) Cu(2) N(6) 84.6(1) yes
N(5) Cu(2) N(6) 165.3(1) yes
O(3) Cu(3) N(7) 178.84(10) yes
O(3) Cu(3) N(8) 95.6(1) yes
O(3) Cu(3) N(9) 94.5(1) yes
N(7) Cu(3) N(8) 84.9(1) yes
N(7) Cu(3) N(9) 84.8(1) yes
N(8) Cu(3) N(9) 167.2(1) yes
O(4) Cu(4) N(10) 173.4(1) yes
O(4) Cu(4) N(11) 95.6(1) yes
O(4) Cu(4) N(12) 93.7(1) yes
N(10) Cu(4) N(11) 85.7(1) yes
N(10) Cu(4) N(12) 84.0(1) yes
N(11) Cu(4) N(12) 166.8(1) yes
O(5) Cl(1) O(6) 108.7(2) yes
O(5) Cl(1) O(7) 109.3(2) yes
O(5) Cl(1) O(8) 108.2(2) yes
O(6) Cl(1) O(7) 110.6(2) yes
O(6) Cl(1) O(8) 110.1(2) yes
O(7) Cl(1) O(8) 109.9(2) yes
O(9) Cl(2) O(10) 108.9(2) yes
O(9) Cl(2) O(11) 109.8(3) yes
O(9) Cl(2) O(12) 109.2(2) yes
O(10) Cl(2) O(11) 109.6(2) yes
O(10) Cl(2) O(12) 110.7(2) yes
O(11) Cl(2) O(12) 108.7(2) yes
O(13) Cl(3) O(14) 109.1(2) yes
O(13) Cl(3) O(15) 109.1(2) yes
O(13) Cl(3) O(16) 109.4(2) yes
O(14) Cl(3) O(15) 110.4(2) yes
O(14) Cl(3) O(16) 109.8(2) yes
O(15) Cl(3) O(16) 109.1(2) yes
O(17) Cl(4) O(18) 107.9(2) yes
O(17) Cl(4) O(19) 111.1(2) yes
O(17) Cl(4) O(20) 109.1(2) yes
O(18) Cl(4) O(19) 108.0(2) yes
O(18) Cl(4) O(20) 109.0(2) yes
O(19) Cl(4) O(20) 111.6(2) yes
O(21) Cl(5) O(22) 111.4(3) yes
O(21) Cl(5) O(23) 109.3(2) yes
O(21) Cl(5) O(24) 107.5(2) yes
O(22) Cl(5) O(23) 109.6(2) yes
O(22) Cl(5) O(24) 110.4(2) yes
O(23) Cl(5) O(24) 108.6(2) yes
O(25) Cl(6) O(26) 108.9(2) yes
O(25) Cl(6) O(27) 112.0(3) yes
O(25) Cl(6) O(28) 111.6(2) yes
O(26) Cl(6) O(27) 109.8(3) yes
O(26) Cl(6) O(28) 104.0(3) yes
O(27) Cl(6) O(28) 110.2(3) yes
O(29) Cl(7) O(30) 109.8(3) yes
O(29) Cl(7) O(31) 106.5(2) yes
O(29) Cl(7) O(32) 106.0(2) yes
O(30) Cl(7) O(31) 111.5(2) yes
O(30) Cl(7) O(32) 111.9(2) yes
O(31) Cl(7) O(32) 110.9(2) yes
O(33) Cl(8) O(34) 109.1(2) yes
O(33) Cl(8) O(35) 108.5(2) yes
O(33) Cl(8) O(36) 109.9(2) yes
O(34) Cl(8) O(35) 111.1(3) yes
O(34) Cl(8) O(36) 108.4(2) yes
O(35) Cl(8) O(36) 109.8(2) yes
Cu(1) O(1) C(17) 127.0(2) yes
Cu(2) O(2) C(34) 127.0(2) yes
Cu(3) O(3) C(51) 124.9(2) yes
Cu(4) O(4) C(68) 127.6(2) yes
Cu(1) N(1) C(1) 102.8(2) yes
Cu(1) N(1) C(7) 102.3(2) yes
Cu(1) N(1) C(13) 116.3(2) yes
C(1) N(1) C(7) 111.8(2) yes
C(1) N(1) C(13) 111.5(2) yes
C(7) N(1) C(13) 111.7(2) yes
Cu(1) N(2) C(2) 114.5(2) yes
Cu(1) N(2) C(6) 126.7(2) yes
C(2) N(2) C(6) 118.8(3) yes
Cu(1) N(3) C(8) 112.5(2) yes
Cu(1) N(3) C(12) 128.2(2) yes
C(8) N(3) C(12) 119.2(3) yes
Cu(2) N(4) C(18) 102.8(2) yes
Cu(2) N(4) C(24) 102.6(2) yes
Cu(2) N(4) C(30) 117.0(2) yes
C(18) N(4) C(24) 111.4(2) yes
C(18) N(4) C(30) 110.8(2) yes
C(24) N(4) C(30) 111.6(2) yes
Cu(2) N(5) C(19) 113.3(2) yes
Cu(2) N(5) C(23) 128.0(2) yes
C(19) N(5) C(23) 118.8(3) yes
Cu(2) N(6) C(25) 112.9(2) yes
Cu(2) N(6) C(29) 127.0(3) yes
C(25) N(6) C(29) 120.1(3) yes
Cu(3) N(7) C(35) 100.9(2) yes
Cu(3) N(7) C(41) 103.0(2) yes
Cu(3) N(7) C(47) 116.0(2) yes
C(35) N(7) C(41) 112.2(2) yes
C(35) N(7) C(47) 112.8(2) yes
C(41) N(7) C(47) 111.2(2) yes
Cu(3) N(8) C(36) 113.6(2) yes
Cu(3) N(8) C(40) 126.5(3) yes
C(36) N(8) C(40) 119.9(3) yes
Cu(3) N(9) C(42) 114.1(2) yes
Cu(3) N(9) C(46) 126.1(3) yes
C(42) N(9) C(46) 119.8(3) yes
Cu(4) N(10) C(52) 101.8(2) yes
Cu(4) N(10) C(58) 102.3(2) yes
Cu(4) N(10) C(64) 118.9(2) yes
C(52) N(10) C(58) 110.1(2) yes
C(52) N(10) C(64) 111.6(2) yes
C(58) N(10) C(64) 111.3(2) yes
Cu(4) N(11) C(53) 112.9(2) yes
Cu(4) N(11) C(57) 127.0(3) yes
C(53) N(11) C(57) 120.1(3) yes
Cu(4) N(12) C(59) 113.4(2) yes
Cu(4) N(12) C(63) 127.7(3) yes
C(59) N(12) C(63) 119.0(3) yes
N(1) C(1) C(2) 110.5(2) yes
N(2) C(2) C(1) 115.2(3) yes
N(2) C(2) C(3) 122.3(3) yes
C(1) C(2) C(3) 122.5(3) yes
C(2) C(3) C(4) 118.6(3) yes
C(3) C(4) C(5) 118.9(3) yes
C(4) C(5) C(6) 119.4(3) yes
N(2) C(6) C(5) 122.0(3) yes
N(1) C(7) C(8) 111.4(2) yes
N(3) C(8) C(7) 115.7(3) yes
N(3) C(8) C(9) 120.9(3) yes
C(7) C(8) C(9) 123.4(3) yes
C(8) C(9) C(10) 119.4(3) yes
C(9) C(10) C(11) 119.9(3) yes
C(10) C(11) C(12) 118.4(3) yes
N(3) C(12) C(11) 122.3(3) yes
N(1) C(13) C(14) 111.4(3) yes
N(1) C(13) C(15) 108.8(2) yes
N(1) C(13) C(16) 110.1(2) yes
C(14) C(13) C(15) 108.9(3) yes
C(14) C(13) C(16) 108.8(3) yes
C(15) C(13) C(16) 108.8(3) yes
N(4) C(18) C(19) 111.9(2) yes
N(5) C(19) C(18) 116.4(3) yes
N(5) C(19) C(20) 121.9(3) yes
C(18) C(19) C(20) 121.6(3) yes
C(19) C(20) C(21) 119.9(3) yes
C(20) C(21) C(22) 118.4(3) yes
C(21) C(22) C(23) 118.7(3) yes
N(5) C(23) C(22) 122.3(3) yes
N(4) C(24) C(25) 111.7(3) yes
N(6) C(25) C(24) 116.2(3) yes
N(6) C(25) C(26) 121.4(3) yes
C(24) C(25) C(26) 122.4(3) yes
C(25) C(26) C(27) 119.1(4) yes
C(26) C(27) C(28) 118.9(3) yes
C(27) C(28) C(29) 119.4(3) yes
N(6) C(29) C(28) 121.1(4) yes
N(4) C(30) C(31) 111.6(3) yes
N(4) C(30) C(32) 109.3(2) yes
N(4) C(30) C(33) 108.7(2) yes
C(31) C(30) C(32) 108.6(3) yes
C(31) C(30) C(33) 108.5(3) yes
C(32) C(30) C(33) 110.1(3) yes
N(7) C(35) C(36) 110.9(2) yes
N(8) C(36) C(35) 115.7(3) yes
N(8) C(36) C(37) 122.3(3) yes
C(35) C(36) C(37) 122.0(3) yes
C(36) C(37) C(38) 117.8(4) yes
C(37) C(38) C(39) 120.6(4) yes
C(38) C(39) C(40) 119.1(4) yes
N(8) C(40) C(39) 120.3(4) yes
N(7) C(41) C(42) 111.2(3) yes
N(9) C(42) C(41) 115.8(3) yes
N(9) C(42) C(43) 121.2(4) yes
C(41) C(42) C(43) 122.9(4) yes
C(42) C(43) C(44) 117.7(4) yes
C(43) C(44) C(45) 120.9(4) yes
C(44) C(45) C(46) 117.6(4) yes
N(9) C(46) C(45) 122.7(4) yes
N(7) C(47) C(48) 109.8(2) yes
N(7) C(47) C(49) 111.5(3) yes
N(7) C(47) C(50) 109.3(2) yes
C(48) C(47) C(49) 109.2(3) yes
C(48) C(47) C(50) 108.1(3) yes
C(49) C(47) C(50) 108.9(3) yes
N(10) C(52) C(53) 111.5(3) yes
N(11) C(53) C(52) 116.5(3) yes
N(11) C(53) C(54) 120.7(3) yes
C(52) C(53) C(54) 122.7(3) yes
C(53) C(54) C(55) 118.6(4) yes
C(54) C(55) C(56) 119.7(4) yes
C(55) C(56) C(57) 119.9(4) yes
N(11) C(57) C(56) 121.0(4) yes
N(10) C(58) C(59) 111.0(3) yes
N(12) C(59) C(58) 115.6(3) yes
N(12) C(59) C(60) 122.3(3) yes
C(58) C(59) C(60) 122.1(3) yes
C(59) C(60) C(61) 118.7(4) yes
C(60) C(61) C(62) 119.3(4) yes
C(61) C(62) C(63) 119.9(4) yes
N(12) C(63) C(62) 120.9(4) yes
N(10) C(64) C(65) 109.3(2) yes
N(10) C(64) C(66) 112.1(3) yes
N(10) C(64) C(67) 108.0(2) yes
C(65) C(64) C(66) 108.8(3) yes
C(65) C(64) C(67) 109.7(3) yes
C(66) C(64) C(67) 108.9(3) 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) 2.017(2) yes
Cu(1) N(1) 2.064(2) yes
Cu(1) N(2) 1.936(3) yes
Cu(1) N(3) 1.964(3) yes
Cu(2) O(2) 2.018(2) yes
Cu(2) N(4) 2.073(3) yes
Cu(2) N(5) 1.944(3) yes
Cu(2) N(6) 1.968(3) yes
Cu(3) O(3) 2.001(2) yes
Cu(3) N(7) 2.072(3) yes
Cu(3) N(8) 1.936(3) yes
Cu(3) N(9) 1.938(3) yes
Cu(4) O(4) 2.023(2) yes
Cu(4) N(10) 2.074(3) yes
Cu(4) N(11) 1.939(3) yes
Cu(4) N(12) 1.963(3) yes
Cl(1) O(5) 1.449(2) yes
Cl(1) O(6) 1.428(3) yes
Cl(1) O(7) 1.424(3) yes
Cl(1) O(8) 1.428(3) yes
Cl(2) O(9) 1.421(3) yes
Cl(2) O(10) 1.426(3) yes
Cl(2) O(11) 1.435(3) yes
Cl(2) O(12) 1.437(3) yes
Cl(3) O(13) 1.433(3) yes
Cl(3) O(14) 1.440(3) yes
Cl(3) O(15) 1.428(3) yes
Cl(3) O(16) 1.437(3) yes
Cl(4) O(17) 1.442(3) yes
Cl(4) O(18) 1.430(3) yes
Cl(4) O(19) 1.423(3) yes
Cl(4) O(20) 1.418(3) yes
Cl(5) O(21) 1.439(3) yes
Cl(5) O(22) 1.400(3) yes
Cl(5) O(23) 1.411(3) yes
Cl(5) O(24) 1.442(3) yes
Cl(6) O(25) 1.434(3) yes
Cl(6) O(26) 1.419(3) yes
Cl(6) O(27) 1.405(3) yes
Cl(6) O(28) 1.417(4) yes
Cl(7) O(29) 1.450(3) yes
Cl(7) O(30) 1.418(3) yes
Cl(7) O(31) 1.409(3) yes
Cl(7) O(32) 1.452(3) yes
Cl(8) O(33) 1.457(3) yes
Cl(8) O(34) 1.415(3) yes
Cl(8) O(35) 1.417(3) yes
Cl(8) O(36) 1.431(3) yes
O(1) C(17) 1.449(4) yes
O(2) C(34) 1.431(5) yes
O(3) C(51) 1.443(4) yes
O(4) C(68) 1.460(5) yes
N(1) C(1) 1.500(4) yes
N(1) C(7) 1.503(4) yes
N(1) C(13) 1.549(4) yes
N(2) C(2) 1.334(4) yes
N(2) C(6) 1.350(4) yes
N(3) C(8) 1.354(4) yes
N(3) C(12) 1.349(4) yes
N(4) C(18) 1.496(4) yes
N(4) C(24) 1.490(4) yes
N(4) C(30) 1.549(4) yes
N(5) C(19) 1.343(4) yes
N(5) C(23) 1.344(4) yes
N(6) C(25) 1.336(5) yes
N(6) C(29) 1.360(4) yes
N(7) C(35) 1.500(4) yes
N(7) C(41) 1.498(4) yes
N(7) C(47) 1.541(4) yes
N(8) C(36) 1.319(4) yes
N(8) C(40) 1.358(4) yes
N(9) C(42) 1.338(5) yes
N(9) C(46) 1.351(5) yes
N(10) C(52) 1.506(4) yes
N(10) C(58) 1.503(4) yes
N(10) C(64) 1.551(4) yes
N(11) C(53) 1.340(5) yes
N(11) C(57) 1.363(4) yes
N(12) C(59) 1.346(5) yes
N(12) C(63) 1.344(4) yes
C(1) C(2) 1.503(4) yes
C(2) C(3) 1.383(4) yes
C(3) C(4) 1.398(5) yes
C(4) C(5) 1.373(5) yes
C(5) C(6) 1.378(4) yes
C(7) C(8) 1.505(4) yes
C(8) C(9) 1.389(4) yes
C(9) C(10) 1.374(5) yes
C(10) C(11) 1.386(6) yes
C(11) C(12) 1.377(5) yes
C(13) C(14) 1.543(4) yes
C(13) C(15) 1.518(4) yes
C(13) C(16) 1.520(4) yes
C(18) C(19) 1.500(4) yes
C(19) C(20) 1.377(4) yes
C(20) C(21) 1.378(5) yes
C(21) C(22) 1.397(6) yes
C(22) C(23) 1.383(5) yes
C(24) C(25) 1.500(4) yes
C(25) C(26) 1.393(4) yes
C(26) C(27) 1.391(5) yes
C(27) C(28) 1.396(6) yes
C(28) C(29) 1.381(6) yes
C(30) C(31) 1.537(4) yes
C(30) C(32) 1.529(4) yes
C(30) C(33) 1.536(5) yes
C(35) C(36) 1.503(4) yes
C(36) C(37) 1.408(4) yes
C(37) C(38) 1.368(7) yes
C(38) C(39) 1.370(7) yes
C(39) C(40) 1.398(6) yes
C(41) C(42) 1.508(5) yes
C(42) C(43) 1.406(5) yes
C(43) C(44) 1.382(7) yes
C(44) C(45) 1.395(8) yes
C(45) C(46) 1.365(6) yes
C(47) C(48) 1.524(4) yes
C(47) C(49) 1.542(5) yes
C(47) C(50) 1.535(4) yes
C(52) C(53) 1.506(4) yes
C(53) C(54) 1.396(5) yes
C(54) C(55) 1.391(6) yes
C(55) C(56) 1.369(7) yes
C(56) C(57) 1.363(7) yes
C(58) C(59) 1.501(4) yes
C(59) C(60) 1.393(5) yes
C(60) C(61) 1.366(6) yes
C(61) C(62) 1.382(7) yes
C(62) C(63) 1.389(6) yes
C(64) C(65) 1.532(5) yes
C(64) C(66) 1.532(5) yes
C(64) C(67) 1.525(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Cu(1) N(1) C(1) C(2) -37.0(3) yes
Cu(1) N(1) C(7) C(8) 37.3(3) yes
Cu(1) N(1) C(13) C(14) -174.2(2) yes
Cu(1) N(1) C(13) C(15) -54.1(3) yes
Cu(1) N(1) C(13) C(16) 65.0(3) yes
Cu(1) N(2) C(2) C(1) -1.4(3) yes
Cu(1) N(2) C(2) C(3) 178.7(2) yes
Cu(1) N(2) C(6) C(5) -178.7(2) yes
Cu(1) N(3) C(8) C(7) 2.8(3) yes
Cu(1) N(3) C(8) C(9) -178.0(2) yes
Cu(1) N(3) C(12) C(11) 176.8(3) yes
Cu(2) N(4) C(18) C(19) -33.1(3) yes
Cu(2) N(4) C(24) C(25) 35.9(3) yes
Cu(2) N(4) C(30) C(31) 179.3(2) yes
Cu(2) N(4) C(30) C(32) -60.6(3) yes
Cu(2) N(4) C(30) C(33) 59.6(3) yes
Cu(2) N(5) C(19) C(18) -1.8(3) yes
Cu(2) N(5) C(19) C(20) -178.9(3) yes
Cu(2) N(5) C(23) C(22) 179.6(3) yes
Cu(2) N(6) C(25) C(24) 3.1(4) yes
Cu(2) N(6) C(25) C(26) -178.2(3) yes
Cu(2) N(6) C(29) C(28) 179.9(3) yes
Cu(3) N(7) C(35) C(36) 38.2(3) yes
Cu(3) N(7) C(41) C(42) -34.2(3) yes
Cu(3) N(7) C(47) C(48) 64.6(3) yes
Cu(3) N(7) C(47) C(49) -174.2(2) yes
Cu(3) N(7) C(47) C(50) -53.8(3) yes
Cu(3) N(8) C(36) C(35) 3.6(3) yes
Cu(3) N(8) C(36) C(37) -176.7(3) yes
Cu(3) N(8) C(40) C(39) 176.5(3) yes
Cu(3) N(9) C(42) C(41) -2.2(4) yes
Cu(3) N(9) C(42) C(43) 179.6(3) yes
Cu(3) N(9) C(46) C(45) 179.8(3) yes
Cu(4) N(10) C(52) C(53) 34.8(3) yes
Cu(4) N(10) C(58) C(59) -38.0(3) yes
Cu(4) N(10) C(64) C(65) 59.4(3) yes
Cu(4) N(10) C(64) C(66) -179.9(2) yes
Cu(4) N(10) C(64) C(67) -59.9(3) yes
Cu(4) N(11) C(53) C(52) 2.2(4) yes
Cu(4) N(11) C(53) C(54) 179.0(3) yes
Cu(4) N(11) C(57) C(56) -178.1(3) yes
Cu(4) N(12) C(59) C(58) -0.5(4) yes
Cu(4) N(12) C(59) C(60) -179.9(3) yes
Cu(4) N(12) C(63) C(62) -177.9(3) yes
O(1) Cu(1) N(1) C(1) 113(17) yes
O(1) Cu(1) N(1) C(7) -130(17) yes
O(1) Cu(1) N(1) C(13) -8(17) yes
O(1) Cu(1) N(2) C(2) 163.4(2) yes
O(1) Cu(1) N(2) C(6) -17.8(3) yes
O(1) Cu(1) N(3) C(8) -164.5(2) yes
O(1) Cu(1) N(3) C(12) 17.8(3) yes
O(2) Cu(2) N(4) C(18) -60(1) yes
O(2) Cu(2) N(4) C(24) 55(1) yes
O(2) Cu(2) N(4) C(30) 177(1) yes
O(2) Cu(2) N(5) C(19) 161.4(2) yes
O(2) Cu(2) N(5) C(23) -17.2(3) yes
O(2) Cu(2) N(6) C(25) -161.2(2) yes
O(2) Cu(2) N(6) C(29) 20.1(3) yes
O(3) Cu(3) N(7) C(35) 87(5) yes
O(3) Cu(3) N(7) C(41) -28(5) yes
O(3) Cu(3) N(7) C(47) -150(5) yes
O(3) Cu(3) N(8) C(36) -163.1(2) yes
O(3) Cu(3) N(8) C(40) 20.4(3) yes
O(3) Cu(3) N(9) C(42) 164.2(2) yes
O(3) Cu(3) N(9) C(46) -16.1(3) yes
O(4) Cu(4) N(10) C(52) 74(1) yes
O(4) Cu(4) N(10) C(58) -39(1) yes
O(4) Cu(4) N(10) C(64) -162.6(10) yes
O(4) Cu(4) N(11) C(53) -158.1(2) yes
O(4) Cu(4) N(11) C(57) 21.9(3) yes
O(4) Cu(4) N(12) C(59) 155.8(2) yes
O(4) Cu(4) N(12) C(63) -25.3(3) yes
N(1) Cu(1) O(1) C(17) 168(17) yes
N(1) Cu(1) N(2) C(2) -16.9(2) yes
N(1) Cu(1) N(2) C(6) 161.9(3) yes
N(1) Cu(1) N(3) C(8) 15.8(2) yes
N(1) Cu(1) N(3) C(12) -161.9(3) yes
N(1) C(1) C(2) N(2) 27.8(4) yes
N(1) C(1) C(2) C(3) -152.4(3) yes
N(1) C(7) C(8) N(3) -29.0(4) yes
N(1) C(7) C(8) C(9) 151.9(3) yes
N(2) Cu(1) O(1) C(17) -107.5(3) yes
N(2) Cu(1) N(1) C(1) 29.4(2) yes
N(2) Cu(1) N(1) C(7) 145.4(2) yes
N(2) Cu(1) N(1) C(13) -92.7(2) yes
N(2) Cu(1) N(3) C(8) -11.9(6) yes
N(2) Cu(1) N(3) C(12) 170.4(4) yes
N(2) C(2) C(3) C(4) -0.3(5) yes
N(2) C(6) C(5) C(4) 0.6(5) yes
N(3) Cu(1) O(1) C(17) 66.9(3) yes
N(3) Cu(1) N(1) C(1) -144.9(2) yes
N(3) Cu(1) N(1) C(7) -28.9(2) yes
N(3) Cu(1) N(1) C(13) 93.0(2) yes
N(3) Cu(1) N(2) C(2) 10.9(6) yes
N(3) Cu(1) N(2) C(6) -170.4(4) yes
N(3) C(8) C(9) C(10) 0.9(5) yes
N(3) C(12) C(11) C(10) 0.6(5) yes
N(4) Cu(2) O(2) C(34) -15(1) yes
N(4) Cu(2) N(5) C(19) -14.6(2) yes
N(4) Cu(2) N(5) C(23) 166.8(3) yes
N(4) Cu(2) N(6) C(25) 14.8(2) yes
N(4) Cu(2) N(6) C(29) -163.9(3) yes
N(4) C(18) C(19) N(5) 25.5(4) yes
N(4) C(18) C(19) C(20) -157.5(3) yes
N(4) C(24) C(25) N(6) -28.3(4) yes
N(4) C(24) C(25) C(26) 153.0(3) yes
N(5) Cu(2) O(2) C(34) -101.2(3) yes
N(5) Cu(2) N(4) C(18) 26.0(2) yes
N(5) Cu(2) N(4) C(24) 141.8(2) yes
N(5) Cu(2) N(4) C(30) -95.6(2) yes
N(5) Cu(2) N(6) C(25) -31.9(6) yes
N(5) Cu(2) N(6) C(29) 149.4(4) yes
N(5) C(19) C(20) C(21) -0.5(5) yes
N(5) C(23) C(22) C(21) -1.3(6) yes
N(6) Cu(2) O(2) C(34) 67.5(3) yes
N(6) Cu(2) N(4) C(18) -143.4(2) yes
N(6) Cu(2) N(4) C(24) -27.6(2) yes
N(6) Cu(2) N(4) C(30) 95.0(2) yes
N(6) Cu(2) N(5) C(19) 32.1(6) yes
N(6) Cu(2) N(5) C(23) -146.6(4) yes
N(6) C(25) C(26) C(27) -1.8(5) yes
N(6) C(29) C(28) C(27) -2.0(6) yes
N(7) Cu(3) O(3) C(51) -44(5) yes
N(7) Cu(3) N(8) C(36) 15.9(2) yes
N(7) Cu(3) N(8) C(40) -160.6(3) yes
N(7) Cu(3) N(9) C(42) -14.9(2) yes
N(7) Cu(3) N(9) C(46) 164.9(3) yes
N(7) C(35) C(36) N(8) -30.7(4) yes
N(7) C(35) C(36) C(37) 149.6(3) yes
N(7) C(41) C(42) N(9) 26.4(4) yes
N(7) C(41) C(42) C(43) -155.4(3) yes
N(8) Cu(3) O(3) C(51) 72.3(3) yes
N(8) Cu(3) N(7) C(35) -29.5(2) yes
N(8) Cu(3) N(7) C(41) -145.5(2) yes
N(8) Cu(3) N(7) C(47) 92.7(2) yes
N(8) Cu(3) N(9) C(42) 21.9(6) yes
N(8) Cu(3) N(9) C(46) -158.3(5) yes
N(8) C(36) C(37) C(38) 0.0(5) yes
N(8) C(40) C(39) C(38) -0.4(6) yes
N(9) Cu(3) O(3) C(51) -99.9(3) yes
N(9) Cu(3) N(7) C(35) 142.9(2) yes
N(9) Cu(3) N(7) C(41) 26.9(2) yes
N(9) Cu(3) N(7) C(47) -94.9(2) yes
N(9) Cu(3) N(8) C(36) -20.9(7) yes
N(9) Cu(3) N(8) C(40) 162.6(5) yes
N(9) C(42) C(43) C(44) 0.4(5) yes
N(9) C(46) C(45) C(44) 0.8(6) yes
N(10) Cu(4) O(4) C(68) -42(1) yes
N(10) Cu(4) N(11) C(53) 15.4(2) yes
N(10) Cu(4) N(11) C(57) -164.6(3) yes
N(10) Cu(4) N(12) C(59) -17.9(2) yes
N(10) Cu(4) N(12) C(63) 161.0(3) yes
N(10) C(52) C(53) N(11) -27.1(4) yes
N(10) C(52) C(53) C(54) 156.1(3) yes
N(10) C(58) C(59) N(12) 27.9(4) yes
N(10) C(58) C(59) C(60) -152.7(3) yes
N(11) Cu(4) O(4) C(68) 59.1(4) yes
N(11) Cu(4) N(10) C(52) -27.4(2) yes
N(11) Cu(4) N(10) C(58) -141.4(2) yes
N(11) Cu(4) N(10) C(64) 95.6(2) yes
N(11) Cu(4) N(12) C(59) 21.1(6) yes
N(11) Cu(4) N(12) C(63) -160.0(4) yes
N(11) C(53) C(54) C(55) -0.1(5) yes
N(11) C(57) C(56) C(55) -1.7(6) yes
N(12) Cu(4) O(4) C(68) -111.5(3) yes
N(12) Cu(4) N(10) C(52) 144.2(2) yes
N(12) Cu(4) N(10) C(58) 30.3(2) yes
N(12) Cu(4) N(10) C(64) -92.7(2) yes
N(12) Cu(4) N(11) C(53) -23.6(6) yes
N(12) Cu(4) N(11) C(57) 156.4(5) yes
N(12) C(59) C(60) C(61) -2.1(5) yes
N(12) C(63) C(62) C(61) -2.0(6) yes
C(1) N(1) C(7) C(8) 146.6(2) yes
C(1) N(1) C(13) C(14) 68.4(3) yes
C(1) N(1) C(13) C(15) -171.5(2) yes
C(1) N(1) C(13) C(16) -52.4(3) yes
C(1) C(2) N(2) C(6) 179.7(3) yes
C(1) C(2) C(3) C(4) 179.8(3) yes
C(2) N(2) C(6) C(5) 0.0(5) yes
C(2) C(1) N(1) C(7) -146.0(2) yes
C(2) C(1) N(1) C(13) 88.3(3) yes
C(2) C(3) C(4) C(5) 1.0(5) yes
C(3) C(2) N(2) C(6) -0.1(5) yes
C(3) C(4) C(5) C(6) -1.1(5) yes
C(7) N(1) C(13) C(14) -57.4(3) yes
C(7) N(1) C(13) C(15) 62.7(3) yes
C(7) N(1) C(13) C(16) -178.2(2) yes
C(7) C(8) N(3) C(12) -179.3(3) yes
C(7) C(8) C(9) C(10) -179.9(3) yes
C(8) N(3) C(12) C(11) -0.7(5) yes
C(8) C(7) N(1) C(13) -87.8(3) yes
C(8) C(9) C(10) C(11) -1.0(5) yes
C(9) C(8) N(3) C(12) -0.1(4) yes
C(9) C(10) C(11) C(12) 0.2(5) yes
C(18) N(4) C(24) C(25) 145.3(3) yes
C(18) N(4) C(30) C(31) 61.9(3) yes
C(18) N(4) C(30) C(32) -178.0(3) yes
C(18) N(4) C(30) C(33) -57.8(3) yes
C(18) C(19) N(5) C(23) 176.9(3) yes
C(18) C(19) C(20) C(21) -177.4(3) yes
C(19) N(5) C(23) C(22) 1.1(5) yes
C(19) C(18) N(4) C(24) -142.3(3) yes
C(19) C(18) N(4) C(30) 92.7(3) yes
C(19) C(20) C(21) C(22) 0.2(5) yes
C(20) C(19) N(5) C(23) -0.1(5) yes
C(20) C(21) C(22) C(23) 0.6(6) yes
C(24) N(4) C(30) C(31) -63.0(3) yes
C(24) N(4) C(30) C(32) 57.2(3) yes
C(24) N(4) C(30) C(33) 177.4(3) yes
C(24) C(25) N(6) C(29) -178.1(3) yes
C(24) C(25) C(26) C(27) 176.9(3) yes
C(25) N(6) C(29) C(28) 1.3(5) yes
C(25) C(24) N(4) C(30) -90.2(3) yes
C(25) C(26) C(27) C(28) 1.0(6) yes
C(26) C(25) N(6) C(29) 0.6(5) yes
C(26) C(27) C(28) C(29) 0.8(6) yes
C(35) N(7) C(41) C(42) -141.9(3) yes
C(35) N(7) C(47) C(48) -179.7(2) yes
C(35) N(7) C(47) C(49) -58.5(3) yes
C(35) N(7) C(47) C(50) 62.0(3) yes
C(35) C(36) N(8) C(40) -179.6(3) yes
C(35) C(36) C(37) C(38) 179.6(3) yes
C(36) N(8) C(40) C(39) 0.2(5) yes
C(36) C(35) N(7) C(41) 147.3(3) yes
C(36) C(35) N(7) C(47) -86.2(3) yes
C(36) C(37) C(38) C(39) -0.2(6) yes
C(37) C(36) N(8) C(40) 0.0(5) yes
C(37) C(38) C(39) C(40) 0.4(6) yes
C(41) N(7) C(47) C(48) -52.6(3) yes
C(41) N(7) C(47) C(49) 68.6(3) yes
C(41) N(7) C(47) C(50) -171.0(3) yes
C(41) C(42) N(9) C(46) 178.1(3) yes
C(41) C(42) C(43) C(44) -177.7(3) yes
C(42) N(9) C(46) C(45) -0.4(5) yes
C(42) C(41) N(7) C(47) 90.7(3) yes
C(42) C(43) C(44) C(45) 0.0(6) yes
C(43) C(42) N(9) C(46) -0.2(5) yes
C(43) C(44) C(45) C(46) -0.6(6) yes
C(52) N(10) C(58) C(59) -145.7(3) yes
C(52) N(10) C(64) C(65) 177.5(3) yes
C(52) N(10) C(64) C(66) -61.8(3) yes
C(52) N(10) C(64) C(67) 58.1(3) yes
C(52) C(53) N(11) C(57) -177.8(3) yes
C(52) C(53) C(54) C(55) 176.5(3) yes
C(53) N(11) C(57) C(56) 1.9(5) yes
C(53) C(52) N(10) C(58) 142.8(3) yes
C(53) C(52) N(10) C(64) -93.1(3) yes
C(53) C(54) C(55) C(56) 0.3(6) yes
C(54) C(53) N(11) C(57) -1.0(5) yes
C(54) C(55) C(56) C(57) 0.6(6) yes
C(58) N(10) C(64) C(65) -59.1(3) yes
C(58) N(10) C(64) C(66) 61.6(3) yes
C(58) N(10) C(64) C(67) -178.4(3) yes
C(58) C(59) N(12) C(63) -179.5(3) yes
C(58) C(59) C(60) C(61) 178.6(3) yes
C(59) N(12) C(63) C(62) 0.9(5) yes
C(59) C(58) N(10) C(64) 90.0(3) yes
C(59) C(60) C(61) C(62) 0.9(5) yes
C(60) C(59) N(12) C(63) 1.1(5) yes
C(60) C(61) C(62) C(63) 1.0(6) yes
C(60) C(61) C(62) C(63) 1.0(6) yes
