#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007508.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_7007508
loop_
_publ_author_name
'Clegg, Jack K.'
'Gloe, Karsten'
'Hayter, Michael J.'
'Kataeva, Olga'
'Lindoy, Leonard F.'
'Moubaraki, Boujemaa'
'McMurtrie, John C.'
'Murray, Keith S.'
'Schilter, David'
_publ_section_title
;
 New discrete and polymeric supramolecular architectures derived from
 dinuclear (bis-beta-diketonato)copper(II) metallocycles.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3977
_journal_page_last               3984
_journal_paper_doi               10.1039/b606523f
_journal_year                    2006
_chemical_formula_moiety         'Cu2 C40 H48 O8, C18 H22 N4, 2.2(C4 H8 O)'
_chemical_formula_sum            'C66.8 H87.6 Cu2 N4 O10.2'
_chemical_formula_weight         1236.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.096(2)
_cell_angle_beta                 100.647(2)
_cell_angle_gamma                100.187(2)
_cell_formula_units_Z            1
_cell_length_a                   10.285(1)
_cell_length_b                   11.104(2)
_cell_length_c                   15.772(2)
_cell_measurement_reflns_used    5382
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7105
_cell_measurement_theta_min      2.216
_cell_volume                     1741.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 2005)
WINGX-32 (Farrugia, 2005)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17455
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.05
_diffrn_standards_number         138
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6355 Friedal Pairs'
_refine_ls_abs_structure_Flack   0.535(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         14663
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1327P)²+0.1540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                11213
_reflns_number_total             14663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606523f.txt
_cod_data_source_block           lj82sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C66.80 H87.60 Cu2 N4 O10.20'
_cod_database_code               7007508
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7114(16) 0.2720(14) 0.6794(11) 0.0652(18) Uiso 0.50 1 d PD A 1
H1A H 0.7993 0.2846 0.6619 0.098 Uiso 0.50 1 calc PR A 1
H1B H 0.6456 0.2177 0.6368 0.098 Uiso 0.50 1 calc PR A 1
H1C H 0.7183 0.2348 0.7360 0.098 Uiso 0.50 1 calc PR A 1
C2 C 0.7674(15) 0.4773(14) 0.7504(10) 0.0652(18) Uiso 0.50 1 d PD A 1
H2A H 0.7286 0.5009 0.7988 0.098 Uiso 0.50 1 calc PR A 1
H2B H 0.8097 0.5510 0.7249 0.098 Uiso 0.50 1 calc PR A 1
H2C H 0.8352 0.4270 0.7712 0.098 Uiso 0.50 1 calc PR A 1
C3 C 0.5267(15) 0.3834(18) 0.7070(15) 0.0652(18) Uiso 0.50 1 d PD A 1
H3A H 0.4643 0.3322 0.6609 0.098 Uiso 0.50 1 calc PR A 1
H3B H 0.4960 0.4611 0.7130 0.098 Uiso 0.50 1 calc PR A 1
H3C H 0.5298 0.3408 0.7615 0.098 Uiso 0.50 1 calc PR A 1
C1A C 0.7708(15) 0.3369(16) 0.7214(13) 0.0652(18) Uiso 0.50 1 d PD A 2
H1A1 H 0.8589 0.3898 0.7254 0.098 Uiso 0.50 1 calc PR A 2
H1A2 H 0.7652 0.2657 0.6832 0.098 Uiso 0.50 1 calc PR A 2
H1A3 H 0.7592 0.3093 0.7790 0.098 Uiso 0.50 1 calc PR A 2
C2A C 0.6995(16) 0.5299(13) 0.7441(11) 0.0652(18) Uiso 0.50 1 d PD A 2
H2A1 H 0.7060 0.5092 0.8050 0.098 Uiso 0.50 1 calc PR A 2
H2A2 H 0.6298 0.5800 0.7284 0.098 Uiso 0.50 1 calc PR A 2
H2A3 H 0.7862 0.5760 0.7352 0.098 Uiso 0.50 1 calc PR A 2
C3A C 0.5236(14) 0.3440(15) 0.6936(13) 0.0652(18) Uiso 0.50 1 d PD A 2
H3A1 H 0.4874 0.2847 0.6452 0.098 Uiso 0.50 1 calc PR A 2
H3A2 H 0.4647 0.4045 0.6929 0.098 Uiso 0.50 1 calc PR A 2
H3A3 H 0.5283 0.3011 0.7481 0.098 Uiso 0.50 1 calc PR A 2
C4 C 0.6616(9) 0.4075(10) 0.6854(6) 0.064(3) Uani 1 1 d . . .
C5 C 0.6711(8) 0.4563(6) 0.5940(5) 0.0349(16) Uani 1 1 d . A .
C6 C 0.5558(7) 0.4673(7) 0.5364(5) 0.0370(17) Uani 1 1 d . . .
H6 H 0.4718 0.4409 0.5536 0.044 Uiso 1 1 calc R A .
C7 C 0.5548(7) 0.5152(6) 0.4535(5) 0.0267(15) Uani 1 1 d . A .
C8 C 0.4236(7) 0.5246(6) 0.3961(4) 0.0253(14) Uani 1 1 d . . .
C9 C 0.4288(7) 0.5918(6) 0.3217(4) 0.0238(14) Uani 1 1 d . A .
H9 H 0.5131 0.6295 0.3090 0.029 Uiso 1 1 calc R . .
C10 C 0.3091(6) 0.6037(6) 0.2657(4) 0.0223(14) Uani 1 1 d . . .
C11 C 0.1834(7) 0.5503(6) 0.2849(4) 0.0249(14) Uani 1 1 d . A .
H11 H 0.1025 0.5579 0.2466 0.030 Uiso 1 1 calc R . .
C12 C 0.1787(8) 0.4865(7) 0.3604(5) 0.0360(18) Uani 1 1 d . . .
H12 H 0.0945 0.4514 0.3744 0.043 Uiso 1 1 calc R A .
C13 C 0.2998(7) 0.4741(6) 0.4164(5) 0.0318(16) Uani 1 1 d . A .
H13 H 0.2965 0.4310 0.4682 0.038 Uiso 1 1 calc R . .
C14 C 0.3176(7) 0.6727(6) 0.1844(5) 0.0267(16) Uani 1 1 d . A .
C15 C 0.2131(6) 0.6483(6) 0.1114(4) 0.0254(14) Uani 1 1 d . . .
H15 H 0.1434 0.5801 0.1133 0.030 Uiso 1 1 calc R A .
C16 C 0.2039(7) 0.7148(6) 0.0383(5) 0.0280(14) Uani 1 1 d . A .
C17 C 0.0864(7) 0.6814(7) -0.0361(5) 0.0353(16) Uani 1 1 d . . .
C18 C 0.1233(7) 0.5901(6) -0.0962(4) 0.0464(15) Uani 1 1 d . A .
H18A H 0.2100 0.6240 -0.1119 0.070 Uiso 1 1 calc R . .
H18B H 0.0537 0.5746 -0.1485 0.070 Uiso 1 1 calc R . .
H18C H 0.1299 0.5132 -0.0667 0.070 Uiso 1 1 calc R . .
C19 C 0.0637(6) 0.7989(6) -0.0874(4) 0.0411(13) Uani 1 1 d . A .
H19A H 0.0505 0.8621 -0.0480 0.062 Uiso 1 1 calc R . .
H19B H -0.0161 0.7787 -0.1332 0.062 Uiso 1 1 calc R . .
H19C H 0.1425 0.8293 -0.1131 0.062 Uiso 1 1 calc R . .
C20 C -0.0463(5) 0.6265(6) -0.0069(4) 0.0438(14) Uani 1 1 d . A .
H20A H -0.0370 0.5490 0.0211 0.066 Uiso 1 1 calc R . .
H20B H -0.1195 0.6119 -0.0573 0.066 Uiso 1 1 calc R . .
H20C H -0.0665 0.6839 0.0340 0.066 Uiso 1 1 calc R . .
C21 C 0.5337(10) 1.0140(10) -0.1676(7) 0.0405(12) Uiso 0.60 1 d PD B 1
H21A H 0.5395 1.0298 -0.2280 0.061 Uiso 0.60 1 calc PR B 1
H21B H 0.5410 1.0918 -0.1360 0.061 Uiso 0.60 1 calc PR B 1
H21C H 0.4472 0.9618 -0.1648 0.061 Uiso 0.60 1 calc PR B 1
C22 C 0.6202(11) 0.8238(8) -0.1800(7) 0.0405(12) Uiso 0.60 1 d PD B 1
H22A H 0.5238 0.7897 -0.1933 0.061 Uiso 0.60 1 calc PR B 1
H22B H 0.6678 0.7670 -0.1445 0.061 Uiso 0.60 1 calc PR B 1
H22C H 0.6547 0.8361 -0.2339 0.061 Uiso 0.60 1 calc PR B 1
C23 C 0.7834(10) 1.0250(10) -0.1420(9) 0.0405(12) Uiso 0.60 1 d PD B 1
H23A H 0.8552 0.9831 -0.1138 0.061 Uiso 0.60 1 calc PR B 1
H23B H 0.7975 1.1081 -0.1168 0.061 Uiso 0.60 1 calc PR B 1
H23C H 0.7847 1.0293 -0.2039 0.061 Uiso 0.60 1 calc PR B 1
C22A C 0.5632(15) 0.8435(12) -0.1829(10) 0.0405(12) Uiso 0.40 1 d PD B 2
H22D H 0.4670 0.8433 -0.1865 0.061 Uiso 0.40 1 calc PR B 2
H22E H 0.5857 0.7680 -0.1567 0.061 Uiso 0.40 1 calc PR B 2
H22F H 0.5845 0.8481 -0.2410 0.061 Uiso 0.40 1 calc PR B 2
C21A C 0.5749(15) 1.0623(14) -0.1454(11) 0.0405(12) Uiso 0.40 1 d PD B 2
H21D H 0.5711 1.0843 -0.2059 0.061 Uiso 0.40 1 calc PR B 2
H21E H 0.6259 1.1315 -0.1077 0.061 Uiso 0.40 1 calc PR B 2
H21F H 0.4833 1.0423 -0.1337 0.061 Uiso 0.40 1 calc PR B 2
C23A C 0.7821(13) 0.9806(14) -0.1513(11) 0.0405(12) Uiso 0.40 1 d PD B 2
H23D H 0.8334 0.9172 -0.1292 0.061 Uiso 0.40 1 calc PR B 2
H23E H 0.8290 1.0604 -0.1253 0.061 Uiso 0.40 1 calc PR B 2
H23F H 0.7736 0.9827 -0.2142 0.061 Uiso 0.40 1 calc PR B 2
C24 C 0.6434(7) 0.9521(7) -0.1285(5) 0.0393(16) Uani 1 1 d . . .
C25 C 0.6412(7) 0.9200(6) -0.0335(5) 0.0287(14) Uani 1 1 d . A .
C26 C 0.7556(7) 0.9049(6) 0.0241(5) 0.0320(15) Uani 1 1 d . . .
H26 H 0.8375 0.9162 0.0031 0.038 Uiso 1 1 calc R B .
C27 C 0.7613(7) 0.8748(6) 0.1095(4) 0.0253(14) Uani 1 1 d . A .
C28 C 0.8924(7) 0.8632(6) 0.1665(5) 0.0242(14) Uani 1 1 d . . .
C29 C 0.8923(7) 0.8015(6) 0.2428(5) 0.0278(16) Uani 1 1 d . B .
H29 H 0.8086 0.7613 0.2549 0.033 Uiso 1 1 calc R . .
C30 C 1.0085(7) 0.7954(6) 0.3027(5) 0.0287(16) Uani 1 1 d . . .
C31 C 1.1303(7) 0.8531(7) 0.2807(5) 0.0351(18) Uani 1 1 d . B .
H31 H 1.2123 0.8512 0.3196 0.042 Uiso 1 1 calc R . .
C32 C 1.1335(7) 0.9122(6) 0.2043(5) 0.0276(16) Uani 1 1 d . . .
H32 H 1.2177 0.9473 0.1903 0.033 Uiso 1 1 calc R B .
C33 C 1.0183(7) 0.9212(6) 0.1487(5) 0.0281(15) Uani 1 1 d . B .
H33 H 1.0220 0.9664 0.0978 0.034 Uiso 1 1 calc R . .
C34 C 0.9990(7) 0.7279(6) 0.3826(4) 0.0267(15) Uani 1 1 d . A .
C35 C 1.0992(8) 0.7626(7) 0.4539(5) 0.0389(18) Uani 1 1 d . . .
H35 H 1.1685 0.8301 0.4497 0.047 Uiso 1 1 calc R B .
C36 C 1.1032(8) 0.7011(7) 0.5343(5) 0.0343(16) Uani 1 1 d . A .
C37 C 1.2194(8) 0.7470(8) 0.6119(5) 0.047(2) Uani 1 1 d . . .
C38 C 1.3274(18) 0.6613(14) 0.6091(11) 0.0620(17) Uiso 0.50 1 d PD B 1
H38A H 1.4013 0.6821 0.6587 0.093 Uiso 0.50 1 calc PR B 1
H38B H 1.3628 0.6736 0.5556 0.093 Uiso 0.50 1 calc PR B 1
H38C H 1.2848 0.5755 0.6114 0.093 Uiso 0.50 1 calc PR B 1
C39 C 1.1743(18) 0.7555(18) 0.6863(13) 0.0620(17) Uiso 0.50 1 d PD B 1
H39A H 1.1385 0.6734 0.7036 0.093 Uiso 0.50 1 calc PR B 1
H39B H 1.1030 0.8048 0.6779 0.093 Uiso 0.50 1 calc PR B 1
H39C H 1.2486 0.7946 0.7315 0.093 Uiso 0.50 1 calc PR B 1
C40 C 1.3156(18) 0.8757(14) 0.5911(12) 0.0620(17) Uiso 0.50 1 d PD B 1
H40A H 1.3974 0.8921 0.6356 0.093 Uiso 0.50 1 calc PR B 1
H40B H 1.2663 0.9435 0.5911 0.093 Uiso 0.50 1 calc PR B 1
H40C H 1.3399 0.8673 0.5344 0.093 Uiso 0.50 1 calc PR B 1
C38A C 1.3014(19) 0.6532(15) 0.6322(12) 0.0620(17) Uiso 0.50 1 d PD B 2
H38D H 1.3373 0.6342 0.5813 0.093 Uiso 0.50 1 calc PR B 2
H38E H 1.2462 0.5791 0.6490 0.093 Uiso 0.50 1 calc PR B 2
H38F H 1.3760 0.6829 0.6799 0.093 Uiso 0.50 1 calc PR B 2
C39A C 1.2820(18) 0.8764(14) 0.6067(12) 0.0620(17) Uiso 0.50 1 d PD B 2
H39D H 1.3519 0.9006 0.6580 0.093 Uiso 0.50 1 calc PR B 2
H39E H 1.2133 0.9281 0.6037 0.093 Uiso 0.50 1 calc PR B 2
H39F H 1.3223 0.8865 0.5549 0.093 Uiso 0.50 1 calc PR B 2
C40A C 1.1391(17) 0.7493(17) 0.6946(13) 0.0620(17) Uiso 0.50 1 d PD B 2
H40D H 1.0714 0.6746 0.6920 0.093 Uiso 0.50 1 calc PR B 2
H40E H 1.0950 0.8209 0.6913 0.093 Uiso 0.50 1 calc PR B 2
H40F H 1.2040 0.7538 0.7490 0.093 Uiso 0.50 1 calc PR B 2
C41 C 1.0503(14) 0.1111(12) 0.4373(9) 0.071(3) Uiso 0.80 1 d PD C 1
H41A H 1.0876 0.1243 0.4991 0.106 Uiso 0.40 1 calc PR C 1
H41B H 1.1237 0.1226 0.4047 0.106 Uiso 0.40 1 calc PR C 1
H41C H 0.9989 0.0277 0.4264 0.106 Uiso 0.40 1 calc PR C 1
H41D H 1.0526 0.0587 0.3877 0.106 Uiso 0.40 1 calc PR C 1
H41E H 1.0164 0.0604 0.4821 0.106 Uiso 0.40 1 calc PR C 1
H41F H 1.1412 0.1554 0.4604 0.106 Uiso 0.40 1 calc PR C 1
C41A C 1.067(5) 0.135(5) 0.461(3) 0.071(3) Uiso 0.20 1 d PD C 2
H41G H 1.0844 0.1608 0.5221 0.106 Uiso 0.10 1 calc PR C 2
H41H H 1.1501 0.1543 0.4382 0.106 Uiso 0.10 1 calc PR C 2
H41I H 1.0338 0.0460 0.4553 0.106 Uiso 0.10 1 calc PR C 2
H41J H 1.0945 0.0799 0.4217 0.106 Uiso 0.10 1 calc PR C 2
H41K H 1.0287 0.0864 0.5056 0.106 Uiso 0.10 1 calc PR C 2
H41L H 1.1451 0.1947 0.4884 0.106 Uiso 0.10 1 calc PR C 2
C42 C 0.9568(11) 0.2037(7) 0.4084(8) 0.065(3) Uani 1 1 d D . .
C43 C 0.8871(10) 0.2191(7) 0.3326(8) 0.062(3) Uani 1 1 d . C .
C44 C 0.8306(8) 0.3269(7) 0.3399(6) 0.0415(19) Uani 1 1 d . . .
C45 C 0.7484(7) 0.3871(7) 0.2730(5) 0.0563(18) Uani 1 1 d . C .
H45A H 0.7220 0.4571 0.2990 0.084 Uiso 1 1 calc R . .
H45B H 0.6677 0.3288 0.2469 0.084 Uiso 1 1 calc R . .
H45C H 0.8005 0.4157 0.2285 0.084 Uiso 1 1 calc R . .
C46 C 0.8694(9) 0.1433(8) 0.2520(6) 0.074(3) Uani 1 1 d . . .
H46A H 0.7722 0.1245 0.2267 0.089 Uiso 1 1 calc R C .
H46B H 0.8985 0.0646 0.2677 0.089 Uiso 1 1 calc R . .
C47 C 0.9441(7) 0.1988(6) 0.1831(6) 0.057(2) Uani 1 1 d . C .
C48 C 1.0809(7) 0.2319(5) 0.2008(5) 0.0487(16) Uani 1 1 d . . .
H48 H 1.1265 0.2213 0.2576 0.058 Uiso 1 1 calc R C .
C49 C 1.1587(7) 0.2808(5) 0.1401(4) 0.0440(14) Uani 1 1 d . C .
C50 C 1.0949(8) 0.3008(6) 0.0616(5) 0.0572(18) Uani 1 1 d . . .
H50 H 1.1449 0.3357 0.0199 0.069 Uiso 1 1 calc R C .
C51 C 0.9530(10) 0.2703(8) 0.0398(6) 0.078(3) Uani 1 1 d . C .
H51 H 0.9073 0.2841 -0.0165 0.094 Uiso 1 1 calc R . .
C52 C 0.8818(8) 0.2205(7) 0.1013(7) 0.069(2) Uani 1 1 d . . .
H52 H 0.7866 0.2004 0.0865 0.083 Uiso 1 1 calc R C .
C53 C 1.3141(7) 0.3119(5) 0.1654(6) 0.0496(16) Uani 1 1 d . . .
H53A H 1.3505 0.3604 0.1197 0.060 Uiso 1 1 calc R C .
H53B H 1.3396 0.3626 0.2196 0.060 Uiso 1 1 calc R . .
C54 C 1.4560(10) 0.2044(8) 0.3464(5) 0.069(2) Uani 1 1 d . C .
H54A H 1.4019 0.1468 0.3788 0.104 Uiso 1 1 calc R . .
H54B H 1.4291 0.2846 0.3479 0.104 Uiso 1 1 calc R . .
H54C H 1.5513 0.2120 0.3725 0.104 Uiso 1 1 calc R . .
C55 C 1.4336(8) 0.1575(6) 0.2534(6) 0.0439(18) Uani 1 1 d . . .
C56 C 1.3754(8) 0.1987(7) 0.1777(6) 0.047(2) Uani 1 1 d . C .
C57 C 1.3842(7) 0.1181(6) 0.1096(5) 0.0384(17) Uani 1 1 d . . .
C58 C 1.3372(7) 0.1161(6) 0.0180(4) 0.0499(15) Uani 1 1 d . C .
H58A H 1.3624 0.0461 -0.0089 0.075 Uiso 1 1 calc R . .
H58B H 1.3781 0.1921 -0.0055 0.075 Uiso 1 1 calc R . .
H58C H 1.2391 0.1086 0.0058 0.075 Uiso 1 1 calc R . .
O1TA O 0.5034(14) 0.3866(11) -0.0503(8) 0.0801(15) Uiso 0.50 1 d PD D 1
C1TA C 0.612(3) 0.414(2) 0.0248(14) 0.0801(15) Uiso 0.50 1 d PD D 1
H1T1 H 0.6989 0.4099 0.0079 0.096 Uiso 0.50 1 calc PR D 1
H1T2 H 0.5972 0.3524 0.0692 0.096 Uiso 0.50 1 calc PR D 1
C3TA C 0.512(2) 0.5850(18) -0.0078(12) 0.0801(15) Uiso 0.50 1 d PD D 1
H3T1 H 0.4244 0.5789 0.0108 0.096 Uiso 0.50 1 calc PR D 1
H3T2 H 0.5441 0.6711 -0.0209 0.096 Uiso 0.50 1 calc PR D 1
C2TA C 0.614(2) 0.540(2) 0.0609(11) 0.0801(15) Uiso 0.50 1 d PD D 1
H2T1 H 0.7039 0.5915 0.0666 0.096 Uiso 0.50 1 calc PR D 1
H2T2 H 0.5853 0.5362 0.1176 0.096 Uiso 0.50 1 calc PR D 1
C4TA C 0.501(2) 0.5062(15) -0.0801(11) 0.0801(15) Uiso 0.50 1 d PD D 1
H4T1 H 0.4165 0.5082 -0.1212 0.096 Uiso 0.50 1 calc PR D 1
H4T2 H 0.5775 0.5325 -0.1102 0.096 Uiso 0.50 1 calc PR D 1
O1TB O 0.5792(14) 0.4088(12) -0.0460(8) 0.0801(15) Uiso 0.50 1 d PD E 2
C1TB C 0.631(3) 0.421(2) 0.0446(11) 0.0801(15) Uiso 0.50 1 d PD E 2
H1T3 H 0.7301 0.4266 0.0550 0.096 Uiso 0.50 1 calc PR E 2
H1T4 H 0.5924 0.3475 0.0732 0.096 Uiso 0.50 1 calc PR E 2
C3TB C 0.498(2) 0.5694(18) 0.0105(12) 0.0801(15) Uiso 0.50 1 d PD E 2
H3T3 H 0.4162 0.5812 0.0321 0.096 Uiso 0.50 1 calc PR E 2
H3T4 H 0.5364 0.6474 -0.0131 0.096 Uiso 0.50 1 calc PR E 2
C2TB C 0.598(2) 0.532(2) 0.0818(11) 0.0801(15) Uiso 0.50 1 d PD E 2
H2T3 H 0.6784 0.5969 0.0969 0.096 Uiso 0.50 1 calc PR E 2
H2T4 H 0.5582 0.5128 0.1339 0.096 Uiso 0.50 1 calc PR E 2
C4TB C 0.4640(17) 0.4737(18) -0.0554(11) 0.0801(15) Uiso 0.50 1 d PD E 2
H4T3 H 0.4482 0.5087 -0.1133 0.096 Uiso 0.50 1 calc PR E 2
H4T4 H 0.3815 0.4166 -0.0482 0.096 Uiso 0.50 1 calc PR E 2
O2TA O 1.063(2) 0.242(2) 0.6587(13) 0.083(2) Uiso 0.30 1 d PD F 1
C6TA C 1.096(3) 0.239(3) 0.8178(16) 0.083(2) Uiso 0.30 1 d PD F 1
H6T1 H 1.0931 0.1792 0.8641 0.100 Uiso 0.30 1 calc PR F 1
H6T2 H 1.0667 0.3138 0.8362 0.100 Uiso 0.30 1 calc PR F 1
C7TA C 1.233(2) 0.269(3) 0.7965(16) 0.083(2) Uiso 0.30 1 d PD F 1
H7T1 H 1.2842 0.3462 0.8262 0.100 Uiso 0.30 1 calc PR F 1
H7T2 H 1.2843 0.2022 0.8125 0.100 Uiso 0.30 1 calc PR F 1
C8TA C 1.205(2) 0.281(3) 0.7037(15) 0.083(2) Uiso 0.30 1 d PD F 1
H8T1 H 1.2617 0.2334 0.6780 0.100 Uiso 0.30 1 calc PR F 1
H8T2 H 1.2341 0.3684 0.6914 0.100 Uiso 0.30 1 calc PR F 1
C5TA C 1.012(2) 0.186(3) 0.7350(15) 0.083(2) Uiso 0.30 1 d PD F 1
H5T1 H 0.9184 0.1994 0.7326 0.100 Uiso 0.30 1 calc PR F 1
H5T2 H 1.0100 0.0969 0.7326 0.100 Uiso 0.30 1 calc PR F 1
C6TB C 1.132(3) 0.2818(18) 0.8027(13) 0.083(2) Uiso 0.40 1 d PD G 2
H6T3 H 1.0445 0.2761 0.8219 0.100 Uiso 0.40 1 calc PR G 2
H6T4 H 1.2044 0.3218 0.8496 0.100 Uiso 0.40 1 calc PR G 2
C7TB C 1.155(3) 0.1530(17) 0.7785(13) 0.083(2) Uiso 0.40 1 d PD G 2
H7T3 H 1.2517 0.1466 0.7926 0.100 Uiso 0.40 1 calc PR G 2
H7T4 H 1.1023 0.0874 0.8069 0.100 Uiso 0.40 1 calc PR G 2
C5TB C 1.132(3) 0.3489(18) 0.7252(12) 0.083(2) Uiso 0.40 1 d PD G 2
H5T3 H 1.0573 0.3957 0.7183 0.100 Uiso 0.40 1 calc PR G 2
H5T4 H 1.2169 0.4088 0.7320 0.100 Uiso 0.40 1 calc PR G 2
C8TB C 1.106(3) 0.1508(17) 0.6844(12) 0.083(2) Uiso 0.40 1 d PD G 2
H8T3 H 1.0101 0.1102 0.6716 0.100 Uiso 0.40 1 calc PR G 2
H8T4 H 1.1573 0.1019 0.6552 0.100 Uiso 0.40 1 calc PR G 2
O2TB O 1.1182(18) 0.2775(14) 0.6487(10) 0.083(2) Uiso 0.40 1 d PD G 2
C9T C 1.7038(18) -0.1218(18) 0.4061(10) 0.084(2) Uiso 0.50 1 d PD I .
H9T1 H 1.7828 -0.0785 0.3839 0.100 Uiso 0.50 1 calc PR . .
H9T2 H 1.6706 -0.2010 0.3735 0.100 Uiso 0.50 1 calc PR . .
O3T O 1.6016(13) -0.0501(12) 0.3963(8) 0.084(2) Uiso 0.50 1 d PD . .
C10T C 1.7429(19) -0.1433(19) 0.5032(11) 0.084(2) Uiso 0.50 1 d PD . .
H10A H 1.7598 -0.2275 0.5138 0.100 Uiso 0.50 1 calc PR H 1
H10B H 1.8228 -0.0837 0.5309 0.100 Uiso 0.50 1 calc PR H 1
C11T C 1.623(3) -0.124(4) 0.5321(14) 0.084(2) Uiso 0.25 1 d PD I 1
H11A H 1.6433 -0.0506 0.5715 0.100 Uiso 0.25 1 calc PR I 1
H11B H 1.5869 -0.1954 0.5634 0.100 Uiso 0.25 1 calc PR I 1
C12T C 1.525(2) -0.106(3) 0.4555(17) 0.084(2) Uiso 0.25 1 d PD I 1
H12A H 1.4713 -0.1856 0.4316 0.100 Uiso 0.25 1 calc PR I 1
H12B H 1.4640 -0.0529 0.4697 0.100 Uiso 0.25 1 calc PR I 1
C14T C 1.633(4) 0.025(3) 0.4800(16) 0.084(2) Uiso 0.25 1 d PD I 2
H14A H 1.6759 0.1096 0.4700 0.100 Uiso 0.25 1 calc PR I 2
H14B H 1.5486 0.0289 0.5006 0.100 Uiso 0.25 1 calc PR I 2
C13T C 1.721(4) -0.028(3) 0.5439(15) 0.084(2) Uiso 0.25 1 d PD I 2
H13A H 1.6797 -0.0463 0.5954 0.100 Uiso 0.25 1 calc PR I 2
H13B H 1.8074 0.0295 0.5616 0.100 Uiso 0.25 1 calc PR I 2
N1 N 0.8698(6) 0.3731(6) 0.4206(5) 0.0369(16) Uani 1 1 d . A .
N2 N 0.9425(8) 0.2987(6) 0.4587(5) 0.054(2) Uani 1 1 d . A .
H2 H 0.9804 0.3084 0.5137 0.065 Uiso 1 1 calc R . .
N3 N 1.4538(6) 0.0293(6) 0.1476(4) 0.0371(16) Uani 1 1 d . . .
N4 N 1.4790(6) 0.0544(6) 0.2346(4) 0.0403(15) Uani 1 1 d . . .
H4 H 1.5194 0.0096 0.2734 0.048 Uiso 1 1 calc R . .
O1 O 0.7921(6) 0.4811(5) 0.5782(4) 0.0391(13) Uani 1 1 d . . .
O2 O 0.6571(5) 0.5513(5) 0.4203(4) 0.0357(13) Uani 1 1 d . . .
O3 O 0.4239(5) 0.7534(4) 0.1874(3) 0.0287(12) Uani 1 1 d . . .
O4 O 0.2936(5) 0.8043(5) 0.0233(3) 0.0350(12) Uani 1 1 d . . .
O5 O 0.5257(5) 0.9066(5) -0.0149(3) 0.0332(12) Uani 1 1 d . . .
O6 O 0.6589(5) 0.8527(5) 0.1465(3) 0.0264(11) Uani 1 1 d . . .
O7 O 0.8949(5) 0.6446(4) 0.3787(3) 0.0312(12) Uani 1 1 d . . .
O8 O 1.0213(5) 0.6080(5) 0.5458(4) 0.0406(14) Uani 1 1 d . . .
Cu1 Cu 0.84454(5) 0.55171(5) 0.47559(4) 0.0306(2) Uani 1 1 d . A .
Cu2 Cu 0.47433(5) 0.84933(5) 0.09239(4) 0.0289(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C4 C1A H1A1 109.5 . . ?
C4 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C4 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C4 C2A H2A1 109.5 . . ?
C4 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C4 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4 C3A H3A1 109.5 . . ?
C4 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C4 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C4 C3 115.8(11) . . ?
C2 C4 C3A 129.4(12) . . ?
C2 C4 C1A 66.8(9) . . ?
C3 C4 C1A 123.4(13) . . ?
C3A C4 C1A 113.5(11) . . ?
C2 C4 C5 110.6(9) . . ?
C3 C4 C5 116.3(11) . . ?
C3A C4 C5 113.8(10) . . ?
C1A C4 C5 113.7(10) . . ?
C3 C4 C2A 90.6(11) . . ?
C3A C4 C2A 108.8(11) . . ?
C1A C4 C2A 103.3(10) . . ?
C5 C4 C2A 102.4(9) . . ?
C2 C4 C1 103.3(9) . . ?
C3 C4 C1 107.5(10) . . ?
C3A C4 C1 90.7(10) . . ?
C5 C4 C1 101.4(9) . . ?
C2A C4 C1 139.4(10) . . ?
O1 C5 C6 125.2(7) . . ?
O1 C5 C4 114.7(7) . . ?
C6 C5 C4 120.0(7) . . ?
C5 C6 C7 124.0(7) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
O2 C7 C6 125.8(7) . . ?
O2 C7 C8 114.4(6) . . ?
C6 C7 C8 119.8(6) . . ?
C13 C8 C9 119.9(6) . . ?
C13 C8 C7 122.6(6) . . ?
C9 C8 C7 117.4(6) . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 C14 118.7(6) . . ?
C11 C10 C14 120.8(6) . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.9(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.4(7) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O3 C14 C15 123.9(7) . . ?
O3 C14 C10 115.3(6) . . ?
C15 C14 C10 120.9(6) . . ?
C16 C15 C14 125.3(6) . . ?
C16 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
O4 C16 C15 125.1(6) . . ?
O4 C16 C17 113.8(6) . . ?
C15 C16 C17 121.1(6) . . ?
C16 C17 C18 107.8(5) . . ?
C16 C17 C20 113.2(6) . . ?
C18 C17 C20 110.1(6) . . ?
C16 C17 C19 109.3(6) . . ?
C18 C17 C19 108.5(6) . . ?
C20 C17 C19 107.9(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C24 C22A H22D 109.5 . . ?
C24 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C24 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C21A H21D 109.5 . . ?
C24 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C24 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C24 C23A H23D 109.5 . . ?
C24 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C24 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24 C22A 84.3(8) . . ?
C21 C24 C23A 122.5(9) . . ?
C22A C24 C23A 108.7(9) . . ?
C22A C24 C21A 110.2(9) . . ?
C23A C24 C21A 109.5(9) . . ?
C21 C24 C25 113.6(7) . . ?
C22A C24 C25 106.7(8) . . ?
C23A C24 C25 115.1(9) . . ?
C21A C24 C25 106.6(9) . . ?
C21 C24 C23 111.1(8) . . ?
C22A C24 C23 125.1(9) . . ?
C21A C24 C23 93.2(8) . . ?
C25 C24 C23 113.0(7) . . ?
C21 C24 C22 106.4(7) . . ?
C23A C24 C22 88.3(8) . . ?
C21A C24 C22 131.3(9) . . ?
C25 C24 C22 105.5(6) . . ?
C23 C24 C22 106.6(7) . . ?
O5 C25 C26 124.0(6) . . ?
O5 C25 C24 113.5(6) . . ?
C26 C25 C24 122.5(6) . . ?
C27 C26 C25 125.8(7) . . ?
C27 C26 H26 117.1 . . ?
C25 C26 H26 117.1 . . ?
O6 C27 C26 124.4(6) . . ?
O6 C27 C28 114.6(6) . . ?
C26 C27 C28 121.0(6) . . ?
C29 C28 C33 117.7(7) . . ?
C29 C28 C27 119.8(6) . . ?
C33 C28 C27 122.4(6) . . ?
C28 C29 C30 123.4(7) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 116.2(7) . . ?
C29 C30 C34 119.8(6) . . ?
C31 C30 C34 124.0(7) . . ?
C32 C31 C30 121.5(7) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C31 121.1(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 120.0(7) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
O7 C34 C35 126.6(7) . . ?
O7 C34 C30 115.5(6) . . ?
C35 C34 C30 117.9(6) . . ?
C34 C35 C36 122.9(7) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
O8 C36 C35 124.0(7) . . ?
O8 C36 C37 116.4(7) . . ?
C35 C36 C37 119.5(7) . . ?
C39 C37 C38A 100.8(12) . . ?
C39 C37 C39A 98.7(12) . . ?
C38A C37 C39A 120.9(11) . . ?
C39 C37 C36 112.3(11) . . ?
C38A C37 C36 109.5(10) . . ?
C39A C37 C36 113.3(10) . . ?
C39 C37 C38 117.6(12) . . ?
C39A C37 C38 109.9(11) . . ?
C36 C37 C38 105.3(9) . . ?
C39 C37 C40 112.4(11) . . ?
C38A C37 C40 109.3(11) . . ?
C36 C37 C40 111.9(9) . . ?
C38 C37 C40 96.2(9) . . ?
C38A C37 C40A 104.6(10) . . ?
C39A C37 C40A 103.2(10) . . ?
C36 C37 C40A 103.1(9) . . ?
C38 C37 C40A 122.1(10) . . ?
C40 C37 C40A 117.9(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41D 109.5 . . ?
H41A C41 H41D 141.1 . . ?
H41B C41 H41D 56.3 . . ?
H41C C41 H41D 56.3 . . ?
C42 C41 H41E 109.5 . . ?
H41A C41 H41E 56.3 . . ?
H41B C41 H41E 141.1 . . ?
H41C C41 H41E 56.3 . . ?
H41D C41 H41E 109.5 . . ?
C42 C41 H41F 109.5 . . ?
H41A C41 H41F 56.3 . . ?
H41B C41 H41F 56.3 . . ?
H41C C41 H41F 141.1 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C42 C41A H41G 109.5 . . ?
C42 C41A H41H 109.5 . . ?
H41G C41A H41H 109.5 . . ?
C42 C41A H41I 109.5 . . ?
H41G C41A H41I 109.5 . . ?
H41H C41A H41I 109.5 . . ?
C42 C41A H41J 109.5 . . ?
H41G C41A H41J 141.1 . . ?
H41H C41A H41J 56.3 . . ?
H41I C41A H41J 56.3 . . ?
C42 C41A H41K 109.5 . . ?
H41G C41A H41K 56.3 . . ?
H41H C41A H41K 141.1 . . ?
H41I C41A H41K 56.3 . . ?
H41J C41A H41K 109.5 . . ?
C42 C41A H41L 109.5 . . ?
H41G C41A H41L 56.3 . . ?
H41H C41A H41L 56.3 . . ?
H41I C41A H41L 141.1 . . ?
H41J C41A H41L 109.5 . . ?
H41K C41A H41L 109.5 . . ?
C43 C42 N2 104.7(8) . . ?
C43 C42 C41 130.2(10) . . ?
N2 C42 C41 124.7(11) . . ?
C43 C42 C41A 146(2) . . ?
N2 C42 C41A 109(2) . . ?
C42 C43 C44 106.8(8) . . ?
C42 C43 C46 128.1(10) . . ?
C44 C43 C46 125.1(11) . . ?
N1 C44 C43 108.9(8) . . ?
N1 C44 C45 121.9(7) . . ?
C43 C44 C45 129.1(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 C47 116.3(6) . . ?
C43 C46 H46A 108.2 . . ?
C47 C46 H46A 108.2 . . ?
C43 C46 H46B 108.2 . . ?
C47 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C48 C47 C52 116.1(7) . . ?
C48 C47 C46 120.3(8) . . ?
C52 C47 C46 123.6(7) . . ?
C47 C48 C49 124.1(8) . . ?
C47 C48 H48 117.9 . . ?
C49 C48 H48 117.9 . . ?
C50 C49 C48 118.1(7) . . ?
C50 C49 C53 121.5(6) . . ?
C48 C49 C53 120.4(7) . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 119.1(8) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C47 C52 C51 122.2(8) . . ?
C47 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C56 C53 C49 111.8(5) . . ?
C56 C53 H53A 109.3 . . ?
C49 C53 H53A 109.3 . . ?
C56 C53 H53B 109.3 . . ?
C49 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N4 107.0(7) . . ?
C56 C55 C54 133.0(7) . . ?
N4 C55 C54 119.9(8) . . ?
C55 C56 C57 108.7(7) . . ?
C55 C56 C53 126.6(8) . . ?
C57 C56 C53 124.7(8) . . ?
N3 C57 C56 106.6(7) . . ?
N3 C57 C58 121.0(7) . . ?
C56 C57 C58 132.4(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C4TA O1TA C1TA 99.6(14) . . ?
O1TA C1TA C2TA 109.1(13) . . ?
O1TA C1TA H1T1 109.9 . . ?
C2TA C1TA H1T1 109.9 . . ?
O1TA C1TA H1T2 109.9 . . ?
C2TA C1TA H1T2 109.9 . . ?
H1T1 C1TA H1T2 108.3 . . ?
C4TA C3TA C2TA 104.0(12) . . ?
C4TA C3TA H3T1 111.0 . . ?
C2TA C3TA H3T1 111.0 . . ?
C4TA C3TA H3T2 111.0 . . ?
C2TA C3TA H3T2 111.0 . . ?
H3T1 C3TA H3T2 109.0 . . ?
C1TA C2TA C3TA 101.1(11) . . ?
C1TA C2TA H2T1 111.6 . . ?
C3TA C2TA H2T1 111.6 . . ?
C1TA C2TA H2T2 111.6 . . ?
C3TA C2TA H2T2 111.6 . . ?
H2T1 C2TA H2T2 109.4 . . ?
O1TA C4TA C3TA 107.9(14) . . ?
O1TA C4TA H4T1 110.1 . . ?
C3TA C4TA H4T1 110.1 . . ?
O1TA C4TA H4T2 110.1 . . ?
C3TA C4TA H4T2 110.1 . . ?
H4T1 C4TA H4T2 108.4 . . ?
C1TB O1TB C4TB 102.7(14) . . ?
O1TB C1TB C2TB 110.4(13) . . ?
O1TB C1TB H1T3 109.6 . . ?
C2TB C1TB H1T3 109.6 . . ?
O1TB C1TB H1T4 109.6 . . ?
C2TB C1TB H1T4 109.6 . . ?
H1T3 C1TB H1T4 108.1 . . ?
C4TB C3TB C2TB 107.5(12) . . ?
C4TB C3TB H3T3 110.2 . . ?
C2TB C3TB H3T3 110.2 . . ?
C4TB C3TB H3T4 110.2 . . ?
C2TB C3TB H3T4 110.2 . . ?
H3T3 C3TB H3T4 108.5 . . ?
C1TB C2TB C3TB 103.0(11) . . ?
C1TB C2TB H2T3 111.2 . . ?
C3TB C2TB H2T3 111.2 . . ?
C1TB C2TB H2T4 111.2 . . ?
C3TB C2TB H2T4 111.2 . . ?
H2T3 C2TB H2T4 109.1 . . ?
C3TB C4TB O1TB 106.9(13) . . ?
C3TB C4TB H4T3 110.3 . . ?
O1TB C4TB H4T3 110.3 . . ?
C3TB C4TB H4T4 110.3 . . ?
O1TB C4TB H4T4 110.3 . . ?
H4T3 C4TB H4T4 108.6 . . ?
C5TA O2TA C8TA 96.2(17) . . ?
C5TA C6TA C7TA 102.9(14) . . ?
C5TA C6TA H6T1 111.2 . . ?
C7TA C6TA H6T1 111.2 . . ?
C5TA C6TA H6T2 111.2 . . ?
C7TA C6TA H6T2 111.2 . . ?
H6T1 C6TA H6T2 109.1 . . ?
C8TA C7TA C6TA 102.9(14) . . ?
C8TA C7TA H7T1 111.2 . . ?
C6TA C7TA H7T1 111.2 . . ?
C8TA C7TA H7T2 111.2 . . ?
C6TA C7TA H7T2 111.2 . . ?
H7T1 C7TA H7T2 109.1 . . ?
C7TA C8TA O2TA 116.8(17) . . ?
C7TA C8TA H8T1 108.1 . . ?
O2TA C8TA H8T1 108.1 . . ?
C7TA C8TA H8T2 108.1 . . ?
O2TA C8TA H8T2 108.1 . . ?
H8T1 C8TA H8T2 107.3 . . ?
C6TA C5TA O2TA 112.3(19) . . ?
C6TA C5TA H5T1 109.2 . . ?
O2TA C5TA H5T1 109.2 . . ?
C6TA C5TA H5T2 109.2 . . ?
O2TA C5TA H5T2 109.2 . . ?
H5T1 C5TA H5T2 107.9 . . ?
C5TB C6TB C7TB 105.0(13) . . ?
C5TB C6TB H6T3 110.7 . . ?
C7TB C6TB H6T3 110.7 . . ?
C5TB C6TB H6T4 110.7 . . ?
C7TB C6TB H6T4 110.7 . . ?
H6T3 C6TB H6T4 108.8 . . ?
C8TB C7TB C6TB 99.4(11) . . ?
C8TB C7TB H7T3 111.9 . . ?
C6TB C7TB H7T3 111.9 . . ?
C8TB C7TB H7T4 111.9 . . ?
C6TB C7TB H7T4 111.9 . . ?
H7T3 C7TB H7T4 109.6 . . ?
O2TB C5TB C6TB 115.5(15) . . ?
O2TB C5TB H5T3 108.4 . . ?
C6TB C5TB H5T3 108.4 . . ?
O2TB C5TB H5T4 108.4 . . ?
C6TB C5TB H5T4 108.4 . . ?
H5T3 C5TB H5T4 107.5 . . ?
C7TB C8TB O2TB 112.4(15) . . ?
C7TB C8TB H8T3 109.1 . . ?
O2TB C8TB H8T3 109.1 . . ?
C7TB C8TB H8T4 109.1 . . ?
O2TB C8TB H8T4 109.1 . . ?
H8T3 C8TB H8T4 107.9 . . ?
C5TB O2TB C8TB 100.4(15) . . ?
O3T C9T C10T 107.1(12) . . ?
O3T C9T H9T1 110.3 . . ?
C10T C9T H9T1 110.3 . . ?
O3T C9T H9T2 110.3 . . ?
C10T C9T H9T2 110.3 . . ?
H9T1 C9T H9T2 108.5 . . ?
C12T O3T C9T 99.8(16) . . ?
C12T O3T C14T 69(2) . . ?
C9T O3T C14T 103.4(14) . . ?
C11T C10T C13T 53(2) . . ?
C11T C10T C9T 100.3(11) . . ?
C13T C10T C9T 102.4(12) . . ?
C11T C10T H10A 111.7 . . ?
C13T C10T H10A 145.1 . . ?
C9T C10T H10A 111.7 . . ?
C11T C10T H10B 111.7 . . ?
C13T C10T H10B 61.8 . . ?
C9T C10T H10B 111.7 . . ?
H10A C10T H10B 109.5 . . ?
C10T C11T C12T 107.2(14) . . ?
C10T C11T H11A 110.3 . . ?
C12T C11T H11A 110.3 . . ?
C10T C11T H11B 110.3 . . ?
C12T C11T H11B 110.3 . . ?
H11A C11T H11B 108.5 . . ?
O3T C12T C11T 105.6(18) . . ?
O3T C12T H12A 110.6 . . ?
C11T C12T H12A 110.6 . . ?
O3T C12T H12B 110.6 . . ?
C11T C12T H12B 110.6 . . ?
H12A C12T H12B 108.8 . . ?
C13T C14T O3T 110.6(15) . . ?
C13T C14T H14A 109.5 . . ?
O3T C14T H14A 109.5 . . ?
C13T C14T H14B 109.5 . . ?
O3T C14T H14B 109.5 . . ?
H14A C14T H14B 108.1 . . ?
C14T C13T C10T 106.3(14) . . ?
C14T C13T H13A 110.5 . . ?
C10T C13T H13A 110.5 . . ?
C14T C13T H13B 110.5 . . ?
C10T C13T H13B 110.5 . . ?
H13A C13T H13B 108.7 . . ?
N2 N1 C44 104.0(7) . . ?
N2 N1 Cu1 126.2(6) . . ?
C44 N1 Cu1 129.3(5) . . ?
N1 N2 C42 115.6(9) . . ?
N1 N2 H2 122.2 . . ?
C42 N2 H2 122.2 . . ?
N4 N3 C57 106.4(6) . . ?
N4 N3 Cu2 122.0(5) . 1_645 ?
C57 N3 Cu2 129.5(5) . 1_645 ?
C55 N4 N3 111.3(7) . . ?
C55 N4 H4 124.3 . . ?
N3 N4 H4 124.3 . . ?
C5 O1 Cu1 126.7(5) . . ?
C7 O2 Cu1 125.9(5) . . ?
C14 O3 Cu2 126.2(5) . . ?
C16 O4 Cu2 125.0(5) . . ?
C25 O5 Cu2 127.1(5) . . ?
C27 O6 Cu2 126.3(4) . . ?
C34 O7 Cu1 125.3(5) . . ?
C36 O8 Cu1 126.3(5) . . ?
O1 Cu1 O7 172.0(3) . . ?
O1 Cu1 O8 86.9(3) . . ?
O7 Cu1 O8 91.4(2) . . ?
O1 Cu1 O2 92.2(2) . . ?
O7 Cu1 O2 86.7(2) . . ?
O8 Cu1 O2 159.4(2) . . ?
O1 Cu1 N1 94.0(2) . . ?
O7 Cu1 N1 93.9(2) . . ?
O8 Cu1 N1 101.6(2) . . ?
O2 Cu1 N1 98.9(2) . . ?
O6 Cu2 O3 87.4(2) . . ?
O6 Cu2 O5 91.9(2) . . ?
O3 Cu2 O5 166.0(2) . . ?
O6 Cu2 O4 164.3(2) . . ?
O3 Cu2 O4 91.9(2) . . ?
O5 Cu2 O4 85.1(2) . . ?
O6 Cu2 N3 97.0(2) . 1_465 ?
O3 Cu2 N3 95.7(2) . 1_465 ?
O5 Cu2 N3 98.3(2) . 1_465 ?
O4 Cu2 N3 98.7(2) . 1_465 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.680(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.457(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.468(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1A C4 1.509(17) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C4 1.591(17) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A C4 1.498(17) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4 C5 1.555(11) . ?
C5 O1 1.296(9) . ?
C5 C6 1.378(11) . ?
C6 C7 1.412(10) . ?
C6 H6 0.9500 . ?
C7 O2 1.262(8) . ?
C7 C8 1.500(9) . ?
C8 C13 1.392(9) . ?
C8 C9 1.396(9) . ?
C9 C10 1.403(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(9) . ?
C10 C14 1.503(9) . ?
C11 C12 1.390(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.279(8) . ?
C14 C15 1.412(9) . ?
C15 C16 1.369(10) . ?
C15 H15 0.9500 . ?
C16 O4 1.286(8) . ?
C16 C17 1.513(9) . ?
C17 C18 1.528(9) . ?
C17 C20 1.545(9) . ?
C17 C19 1.566(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.464(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.597(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.574(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22A C24 1.502(15) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21A C24 1.517(16) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C23A C24 1.515(15) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 C25 1.543(10) . ?
C25 O5 1.259(9) . ?
C25 C26 1.383(10) . ?
C26 C27 1.382(10) . ?
C26 H26 0.9500 . ?
C27 O6 1.282(8) . ?
C27 C28 1.502(9) . ?
C28 C29 1.387(10) . ?
C28 C33 1.417(9) . ?
C29 C30 1.391(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.406(9) . ?
C30 C34 1.477(10) . ?
C31 C32 1.376(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.357(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 O7 1.278(8) . ?
C34 C35 1.380(10) . ?
C35 C36 1.439(11) . ?
C35 H35 0.9500 . ?
C36 O8 1.249(9) . ?
C36 C37 1.557(10) . ?
C37 C39 1.349(18) . ?
C37 C38A 1.453(17) . ?
C37 C39A 1.477(17) . ?
C37 C38 1.592(17) . ?
C37 C40 1.658(17) . ?
C37 C40A 1.670(17) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.543(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C41A C42 1.588(19) . ?
C41A H41G 0.9800 . ?
C41A H41H 0.9800 . ?
C41A H41I 0.9800 . ?
C41A H41J 0.9800 . ?
C41A H41K 0.9800 . ?
C41A H41L 0.9800 . ?
C42 C43 1.304(15) . ?
C42 N2 1.363(11) . ?
C43 C44 1.434(12) . ?
C43 C46 1.488(12) . ?
C44 N1 1.335(10) . ?
C44 C45 1.465(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.516(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.366(9) . ?
C47 C52 1.371(12) . ?
C48 C49 1.407(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.328(10) . ?
C49 C53 1.550(9) . ?
C50 C51 1.415(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(13) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.500(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.519(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.353(12) . ?
C55 N4 1.362(10) . ?
C56 C57 1.423(11) . ?
C57 N3 1.391(10) . ?
C57 C58 1.435(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O1TA C4TA 1.411(15) . ?
O1TA C1TA 1.458(16) . ?
C1TA C2TA 1.504(16) . ?
C1TA H1T1 0.9900 . ?
C1TA H1T2 0.9900 . ?
C3TA C4TA 1.413(16) . ?
C3TA C2TA 1.513(16) . ?
C3TA H3T1 0.9900 . ?
C3TA H3T2 0.9900 . ?
C2TA H2T1 0.9900 . ?
C2TA H2T2 0.9900 . ?
C4TA H4T1 0.9900 . ?
C4TA H4T2 0.9900 . ?
O1TB C1TB 1.427(16) . ?
O1TB C4TB 1.476(15) . ?
C1TB C2TB 1.486(16) . ?
C1TB H1T3 0.9900 . ?
C1TB H1T4 0.9900 . ?
C3TB C4TB 1.436(16) . ?
C3TB C2TB 1.491(16) . ?
C3TB H3T3 0.9900 . ?
C3TB H3T4 0.9900 . ?
C2TB H2T3 0.9900 . ?
C2TB H2T4 0.9900 . ?
C4TB H4T3 0.9900 . ?
C4TB H4T4 0.9900 . ?
O2TA C5TA 1.491(18) . ?
O2TA C8TA 1.495(18) . ?
C6TA C5TA 1.484(18) . ?
C6TA C7TA 1.490(18) . ?
C6TA H6T1 0.9900 . ?
C6TA H6T2 0.9900 . ?
C7TA C8TA 1.450(18) . ?
C7TA H7T1 0.9900 . ?
C7TA H7T2 0.9900 . ?
C8TA H8T1 0.9900 . ?
C8TA H8T2 0.9900 . ?
C5TA H5T1 0.9900 . ?
C5TA H5T2 0.9900 . ?
C6TB C5TB 1.433(17) . ?
C6TB C7TB 1.552(17) . ?
C6TB H6T3 0.9900 . ?
C6TB H6T4 0.9900 . ?
C7TB C8TB 1.477(17) . ?
C7TB H7T3 0.9900 . ?
C7TB H7T4 0.9900 . ?
C5TB O2TB 1.413(16) . ?
C5TB H5T3 0.9900 . ?
C5TB H5T4 0.9900 . ?
C8TB O2TB 1.510(17) . ?
C8TB H8T3 0.9900 . ?
C8TB H8T4 0.9900 . ?
C9T O3T 1.415(15) . ?
C9T C10T 1.540(15) . ?
C9T H9T1 0.9900 . ?
C9T H9T2 0.9900 . ?
O3T C12T 1.405(18) . ?
O3T C14T 1.512(18) . ?
C10T C11T 1.442(17) . ?
C10T C13T 1.506(17) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C11T C12T 1.458(18) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
C14T C13T 1.423(18) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
N1 N2 1.288(10) . ?
N1 Cu1 2.239(6) . ?
N2 H2 0.8800 . ?
N3 N4 1.367(9) . ?
N3 Cu2 2.238(6) 1_645 ?
N4 H4 0.8800 . ?
O1 Cu1 1.925(5) . ?
O2 Cu1 1.963(5) . ?
O3 Cu2 1.936(5) . ?
O4 Cu2 1.953(5) . ?
O5 Cu2 1.939(5) . ?
O6 Cu2 1.926(5) . ?
O7 Cu1 1.943(5) . ?
O8 Cu1 1.943(5) . ?
Cu2 N3 2.238(6) 1_465 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2TA 0.88 2.45 3.27(2) 155.8 .
N2 H2 O2TB 0.88 2.39 3.232(19) 160.0 .
N4 H4 O3T 0.88 2.12 2.963(15) 159.4 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C4 C5 O1 42.6(12) . . . . ?
C3 C4 C5 O1 177.4(10) . . . . ?
C3A C4 C5 O1 -162.2(9) . . . . ?
C1A C4 C5 O1 -30.2(13) . . . . ?
C2A C4 C5 O1 80.5(10) . . . . ?
C1 C4 C5 O1 -66.4(9) . . . . ?
C2 C4 C5 C6 -138.9(10) . . . . ?
C3 C4 C5 C6 -4.1(14) . . . . ?
C3A C4 C5 C6 16.2(13) . . . . ?
C1A C4 C5 C6 148.3(10) . . . . ?
C2A C4 C5 C6 -101.1(10) . . . . ?
C1 C4 C5 C6 112.1(9) . . . . ?
O1 C5 C6 C7 -4.4(13) . . . . ?
C4 C5 C6 C7 177.4(8) . . . . ?
C5 C6 C7 O2 1.7(12) . . . . ?
C5 C6 C7 C8 -179.2(7) . . . . ?
O2 C7 C8 C13 171.0(6) . . . . ?
C6 C7 C8 C13 -8.2(10) . . . . ?
O2 C7 C8 C9 -11.9(9) . . . . ?
C6 C7 C8 C9 169.0(6) . . . . ?
C13 C8 C9 C10 -2.8(9) . . . . ?
C7 C8 C9 C10 180.0(6) . . . . ?
C8 C9 C10 C11 1.4(9) . . . . ?
C8 C9 C10 C14 -177.8(6) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C14 C10 C11 C12 179.7(6) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C9 C8 C13 C12 2.3(10) . . . . ?
C7 C8 C13 C12 179.4(6) . . . . ?
C11 C12 C13 C8 -0.4(11) . . . . ?
C9 C10 C14 O3 -26.1(8) . . . . ?
C11 C10 C14 O3 154.7(6) . . . . ?
C9 C10 C14 C15 154.4(6) . . . . ?
C11 C10 C14 C15 -24.8(9) . . . . ?
O3 C14 C15 C16 -7.2(11) . . . . ?
C10 C14 C15 C16 172.2(6) . . . . ?
C14 C15 C16 O4 4.7(11) . . . . ?
C14 C15 C16 C17 -179.4(6) . . . . ?
O4 C16 C17 C18 87.1(7) . . . . ?
C15 C16 C17 C18 -89.2(8) . . . . ?
O4 C16 C17 C20 -150.9(6) . . . . ?
C15 C16 C17 C20 32.8(9) . . . . ?
O4 C16 C17 C19 -30.5(8) . . . . ?
C15 C16 C17 C19 153.1(6) . . . . ?
C21 C24 C25 O5 26.2(9) . . . . ?
C22A C24 C25 O5 -64.9(10) . . . . ?
C23A C24 C25 O5 174.5(8) . . . . ?
C21A C24 C25 O5 52.9(9) . . . . ?
C23 C24 C25 O5 153.9(7) . . . . ?
C22 C24 C25 O5 -90.0(8) . . . . ?
C21 C24 C25 C26 -155.2(7) . . . . ?
C22A C24 C25 C26 113.7(9) . . . . ?
C23A C24 C25 C26 -6.9(12) . . . . ?
C21A C24 C25 C26 -128.5(9) . . . . ?
C23 C24 C25 C26 -27.5(10) . . . . ?
C22 C24 C25 C26 88.6(8) . . . . ?
O5 C25 C26 C27 -0.8(12) . . . . ?
C24 C25 C26 C27 -179.2(6) . . . . ?
C25 C26 C27 O6 2.4(11) . . . . ?
C25 C26 C27 C28 -178.9(6) . . . . ?
O6 C27 C28 C29 16.6(8) . . . . ?
C26 C27 C28 C29 -162.3(6) . . . . ?
O6 C27 C28 C33 -158.5(6) . . . . ?
C26 C27 C28 C33 22.7(9) . . . . ?
C33 C28 C29 C30 0.9(9) . . . . ?
C27 C28 C29 C30 -174.3(6) . . . . ?
C28 C29 C30 C31 -1.9(10) . . . . ?
C28 C29 C30 C34 179.8(6) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C34 C30 C31 C32 178.3(6) . . . . ?
C30 C31 C32 C33 2.7(10) . . . . ?
C31 C32 C33 C28 -3.7(10) . . . . ?
C29 C28 C33 C32 1.9(9) . . . . ?
C27 C28 C33 C32 177.0(6) . . . . ?
C29 C30 C34 O7 24.1(9) . . . . ?
C31 C30 C34 O7 -154.1(7) . . . . ?
C29 C30 C34 C35 -154.0(7) . . . . ?
C31 C30 C34 C35 27.9(10) . . . . ?
O7 C34 C35 C36 4.4(12) . . . . ?
C30 C34 C35 C36 -177.9(6) . . . . ?
C34 C35 C36 O8 3.6(12) . . . . ?
C34 C35 C36 C37 -179.5(7) . . . . ?
O8 C36 C37 C39 -48.8(13) . . . . ?
C35 C36 C37 C39 134.1(11) . . . . ?
O8 C36 C37 C38A 62.2(11) . . . . ?
C35 C36 C37 C38A -114.9(10) . . . . ?
O8 C36 C37 C39A -159.6(9) . . . . ?
C35 C36 C37 C39A 23.3(12) . . . . ?
O8 C36 C37 C38 80.3(10) . . . . ?
C35 C36 C37 C38 -96.8(9) . . . . ?
O8 C36 C37 C40 -176.4(8) . . . . ?
C35 C36 C37 C40 6.5(11) . . . . ?
O8 C36 C37 C40A -48.7(10) . . . . ?
C35 C36 C37 C40A 134.2(9) . . . . ?
N2 C42 C43 C44 0.0(10) . . . . ?
C41 C42 C43 C44 -173.4(11) . . . . ?
C41A C42 C43 C44 -165(4) . . . . ?
N2 C42 C43 C46 178.7(7) . . . . ?
C41 C42 C43 C46 5.4(18) . . . . ?
C41A C42 C43 C46 13(4) . . . . ?
C42 C43 C44 N1 0.4(10) . . . . ?
C46 C43 C44 N1 -178.4(7) . . . . ?
C42 C43 C44 C45 177.5(8) . . . . ?
C46 C43 C44 C45 -1.3(13) . . . . ?
C42 C43 C46 C47 -106.5(12) . . . . ?
C44 C43 C46 C47 72.0(11) . . . . ?
C43 C46 C47 C48 58.9(11) . . . . ?
C43 C46 C47 C52 -120.3(9) . . . . ?
C52 C47 C48 C49 -2.6(9) . . . . ?
C46 C47 C48 C49 178.1(6) . . . . ?
C47 C48 C49 C50 2.9(9) . . . . ?
C47 C48 C49 C53 -178.1(5) . . . . ?
C48 C49 C50 C51 -1.7(9) . . . . ?
C53 C49 C50 C51 179.3(6) . . . . ?
C49 C50 C51 C52 0.5(10) . . . . ?
C48 C47 C52 C51 1.3(10) . . . . ?
C46 C47 C52 C51 -179.5(6) . . . . ?
C50 C51 C52 C47 -0.3(11) . . . . ?
C50 C49 C53 C56 -110.5(8) . . . . ?
C48 C49 C53 C56 70.5(8) . . . . ?
N4 C55 C56 C57 0.4(9) . . . . ?
C54 C55 C56 C57 179.4(8) . . . . ?
N4 C55 C56 C53 -178.2(6) . . . . ?
C54 C55 C56 C53 0.7(14) . . . . ?
C49 C53 C56 C55 -108.9(9) . . . . ?
C49 C53 C56 C57 72.7(9) . . . . ?
C55 C56 C57 N3 -1.9(9) . . . . ?
C53 C56 C57 N3 176.8(6) . . . . ?
C55 C56 C57 C58 178.4(8) . . . . ?
C53 C56 C57 C58 -2.9(13) . . . . ?
C4TA O1TA C1TA C2TA 30(3) . . . . ?
O1TA C1TA C2TA C3TA -8(3) . . . . ?
C4TA C3TA C2TA C1TA -18(2) . . . . ?
C1TA O1TA C4TA C3TA -43(2) . . . . ?
C2TA C3TA C4TA O1TA 40(2) . . . . ?
C4TB O1TB C1TB C2TB -26(3) . . . . ?
O1TB C1TB C2TB C3TB 12(3) . . . . ?
C4TB C3TB C2TB C1TB 8(3) . . . . ?
C2TB C3TB C4TB O1TB -25(2) . . . . ?
C1TB O1TB C4TB C3TB 31(2) . . . . ?
C5TA C6TA C7TA C8TA 24(3) . . . . ?
C6TA C7TA C8TA O2TA -10(4) . . . . ?
C5TA O2TA C8TA C7TA -8(4) . . . . ?
C7TA C6TA C5TA O2TA -32(3) . . . . ?
C8TA O2TA C5TA C6TA 24(3) . . . . ?
C5TB C6TB C7TB C8TB -24(3) . . . . ?
C7TB C6TB C5TB O2TB 15(3) . . . . ?
C6TB C7TB C8TB O2TB 27(3) . . . . ?
C6TB C5TB O2TB C8TB 1(3) . . . . ?
C7TB C8TB O2TB C5TB -19(3) . . . . ?
C10T C9T O3T C12T -41(2) . . . . ?
C10T C9T O3T C14T 30(2) . . . . ?
O3T C9T C10T C11T 22(3) . . . . ?
O3T C9T C10T C13T -32(3) . . . . ?
C13T C10T C11T C12T 103(3) . . . . ?
C9T C10T C11T C12T 5(3) . . . . ?
C9T O3T C12T C11T 44(3) . . . . ?
C14T O3T C12T C11T -57(3) . . . . ?
C10T C11T C12T O3T -31(4) . . . . ?
C12T O3T C14T C13T 78(3) . . . . ?
C9T O3T C14T C13T -17(4) . . . . ?
O3T C14T C13T C10T -3(5) . . . . ?
C11T C10T C13T C14T -74(3) . . . . ?
C9T C10T C13T C14T 20(4) . . . . ?
C43 C44 N1 N2 -0.5(8) . . . . ?
C45 C44 N1 N2 -177.9(6) . . . . ?
C43 C44 N1 Cu1 171.1(5) . . . . ?
C45 C44 N1 Cu1 -6.2(10) . . . . ?
C44 N1 N2 C42 0.6(9) . . . . ?
Cu1 N1 N2 C42 -171.5(6) . . . . ?
C43 C42 N2 N1 -0.3(11) . . . . ?
C41 C42 N2 N1 173.5(10) . . . . ?
C41A C42 N2 N1 171(2) . . . . ?
C56 C57 N3 N4 2.6(8) . . . . ?
C58 C57 N3 N4 -177.7(6) . . . . ?
C56 C57 N3 Cu2 165.9(5) . . . 1_645 ?
C58 C57 N3 Cu2 -14.4(10) . . . 1_645 ?
C56 C55 N4 N3 1.3(8) . . . . ?
C54 C55 N4 N3 -177.8(7) . . . . ?
C57 N3 N4 C55 -2.5(8) . . . . ?
Cu2 N3 N4 C55 -167.3(5) 1_645 . . . ?
C6 C5 O1 Cu1 5.5(11) . . . . ?
C4 C5 O1 Cu1 -176.1(6) . . . . ?
C6 C7 O2 Cu1 -0.5(10) . . . . ?
C8 C7 O2 Cu1 -179.6(4) . . . . ?
C15 C14 O3 Cu2 -5.8(9) . . . . ?
C10 C14 O3 Cu2 174.8(4) . . . . ?
C15 C16 O4 Cu2 10.1(9) . . . . ?
C17 C16 O4 Cu2 -166.1(4) . . . . ?
C26 C25 O5 Cu2 -5.7(10) . . . . ?
C24 C25 O5 Cu2 172.9(5) . . . . ?
C26 C27 O6 Cu2 2.6(9) . . . . ?
C28 C27 O6 Cu2 -176.2(4) . . . . ?
C35 C34 O7 Cu1 4.4(10) . . . . ?
C30 C34 O7 Cu1 -173.4(4) . . . . ?
C35 C36 O8 Cu1 -19.4(11) . . . . ?
C37 C36 O8 Cu1 163.7(5) . . . . ?
C5 O1 Cu1 O8 156.0(6) . . . . ?
C5 O1 Cu1 O2 -3.4(6) . . . . ?
C5 O1 Cu1 N1 -102.6(6) . . . . ?
C34 O7 Cu1 O8 -13.5(6) . . . . ?
C34 O7 Cu1 O2 146.0(6) . . . . ?
C34 O7 Cu1 N1 -115.3(5) . . . . ?
C36 O8 Cu1 O1 -151.1(7) . . . . ?
C36 O8 Cu1 O7 21.1(7) . . . . ?
C36 O8 Cu1 O2 -63.0(11) . . . . ?
C36 O8 Cu1 N1 115.4(7) . . . . ?
C7 O2 Cu1 O1 1.1(6) . . . . ?
C7 O2 Cu1 O7 -171.1(6) . . . . ?
C7 O2 Cu1 O8 -86.1(9) . . . . ?
C7 O2 Cu1 N1 95.5(6) . . . . ?
N2 N1 Cu1 O1 -53.5(6) . . . . ?
C44 N1 Cu1 O1 136.5(6) . . . . ?
N2 N1 Cu1 O7 126.4(6) . . . . ?
C44 N1 Cu1 O7 -43.6(6) . . . . ?
N2 N1 Cu1 O8 34.2(6) . . . . ?
C44 N1 Cu1 O8 -135.8(6) . . . . ?
N2 N1 Cu1 O2 -146.4(6) . . . . ?
C44 N1 Cu1 O2 43.6(6) . . . . ?
C27 O6 Cu2 O3 159.8(5) . . . . ?
C27 O6 Cu2 O5 -6.2(5) . . . . ?
C27 O6 Cu2 O4 72.3(10) . . . . ?
C27 O6 Cu2 N3 -104.7(5) . . . 1_465 ?
C14 O3 Cu2 O6 -150.0(5) . . . . ?
C14 O3 Cu2 O5 -62.7(12) . . . . ?
C14 O3 Cu2 O4 14.3(5) . . . . ?
C14 O3 Cu2 N3 113.2(5) . . . 1_465 ?
C25 O5 Cu2 O6 7.7(6) . . . . ?
C25 O5 Cu2 O3 -78.9(11) . . . . ?
C25 O5 Cu2 O4 -156.8(6) . . . . ?
C25 O5 Cu2 N3 105.1(6) . . . 1_465 ?
C16 O4 Cu2 O6 70.5(10) . . . . ?
C16 O4 Cu2 O3 -16.4(5) . . . . ?
C16 O4 Cu2 O5 149.9(6) . . . . ?
C16 O4 Cu2 N3 -112.5(5) . . . 1_465 ?
