#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308123.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_4308123
loop_
_publ_author_name
'Anna Company'
'Laura Gómez'
'Rubén Mas-Ballesté'
'Ivan V. Korendovych'
'Xavi Ribas'
'Albert Poater'
'Teodor Parella'
'Xavier Fontrodona'
'Jordi Benet-Buchholz'
'Miquel Solà'
'Que, Jr., Lawrence'
'Elena V. Rybak-Akimova'
'Miquel Costas'
_publ_section_title
;
Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4997
_journal_page_last               5012
_journal_paper_doi               10.1021/ic0701108
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C26 H47 Cu2 N8 O2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C90 H71 B2 Cu2 F48 N8 O2'
_chemical_formula_weight         2357.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.108(3)
_cell_length_b                   18.952(3)
_cell_length_c                   55.483(10)
_cell_measurement_temperature    100(2)
_cell_volume                     19041(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3397
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            266205
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.156
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         20861
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      9.212
_refine_ls_R_factor_all          0.2574
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.602
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1621P)²+96.7246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3706
_reflns_number_gt                8509
_reflns_number_total             20861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701108-file005.cif
_cod_data_source_block           no2sl3bg
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4308123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.3147(10) 0.5471(10) 0.1651(3) 0.031(5) Uani 1 1 d D . .
O1 O 0.592(8) 0.777(7) 0.148(2) 0.06(4) Uani 1 1 d . . .
N1 N 0.389(7) 0.471(7) 0.169(2) 0.03(3) Uani 1 1 d . . .
C1 C 0.457(10) 0.505(10) 0.177(4) 0.06(6) Uani 1 1 d . . .
H1A H 0.4951 0.4702 0.1789 0.084 Uiso 1 1 calc R . .
H1B H 0.4486 0.5284 0.1921 0.084 Uiso 1 1 calc R . .
H1C H 0.4730 0.5395 0.1652 0.084 Uiso 1 1 calc R . .
Cu2 Cu 0.6764(15) 0.6791(15) 0.0826(4) 0.063(8) Uani 1 1 d D . .
N2 N 0.249(8) 0.541(7) 0.194(2) 0.04(3) Uani 1 1 d . . .
H2D H 0.27(9) 0.57(9) 0.20(3) 0.045 Uiso 1 1 d D . .
O2 O 0.509(7) 0.761(8) 0.175(2) 0.06(4) Uani 1 1 d . . .
C2 C 0.407(10) 0.434(9) 0.145(3) 0.05(5) Uani 1 1 d . . .
H2A H 0.4433 0.3981 0.1486 0.070 Uiso 1 1 calc R . .
H2B H 0.4269 0.4674 0.1342 0.070 Uiso 1 1 calc R . .
H2C H 0.3635 0.4129 0.1390 0.070 Uiso 1 1 calc R . .
N3 N 0.278(8) 0.632(8) 0.150(3) 0.04(4) Uani 1 1 d DU . .
C3 C 0.365(10) 0.416(9) 0.186(3) 0.04(4) Uani 1 1 d . . .
H3A H 0.4083 0.3880 0.1906 0.053 Uiso 1 1 calc R . .
H3B H 0.3302 0.3849 0.1787 0.053 Uiso 1 1 calc R . .
N4 N 0.535(8) 0.750(8) 0.155(3) 0.04(3) Uani 1 1 d . . .
C4 C 0.331(10) 0.443(10) 0.210(3) 0.05(5) Uani 1 1 d . . .
H4A H 0.3625 0.4794 0.2161 0.057 Uiso 1 1 calc R . .
H4B H 0.3299 0.4043 0.2211 0.057 Uiso 1 1 calc R . .
N5 N 0.610(8) 0.598(7) 0.077(3) 0.04(4) Uani 1 1 d . . .
C5 C 0.253(9) 0.472(10) 0.207(3) 0.04(5) Uani 1 1 d . . .
H5A H 0.2233 0.4379 0.1982 0.052 Uiso 1 1 calc R . .
H5B H 0.2319 0.4779 0.2227 0.052 Uiso 1 1 calc R . .
N6 N 0.728(10) 0.694(9) 0.050(3) 0.06(5) Uani 1 1 d . . .
H6C H 0.70(12) 0.72(12) 0.04(4) 0.073 Uiso 1 1 d D . .
C6 C 0.171(9) 0.560(9) 0.189(4) 0.04(5) Uani 1 1 d . . .
H6A H 0.1448 0.5628 0.2039 0.053 Uiso 1 1 calc R . .
H6B H 0.1492 0.5224 0.1793 0.053 Uiso 1 1 calc R . .
N7 N 0.769(9) 0.675(8) 0.105(3) 0.05(4) Uani 1 1 d . . .
C7 C 0.163(9) 0.628(9) 0.176(4) 0.05(5) Uani 1 1 d . . .
H7A H 0.1868 0.6649 0.1849 0.057 Uiso 1 1 calc R . .
H7B H 0.1112 0.6393 0.1745 0.057 Uiso 1 1 calc R . .
C8 C 0.196(9) 0.630(10) 0.150(3) 0.05(5) Uani 1 1 d . . .
H8A H 0.1799 0.5884 0.1411 0.054 Uiso 1 1 calc R . .
H8B H 0.1776 0.6711 0.1415 0.054 Uiso 1 1 calc R . .
N8 N 0.628(14) 0.776(13) 0.087(4) 0.10(7) Uani 1 1 d U . .
C9 C 0.31(2) 0.624(14) 0.129(3) 0.08(19) Uani 1 1 d DU . .
H9A H 0.2908 0.6610 0.1186 0.096 Uiso 1 1 calc R . .
H9B H 0.2942 0.5793 0.1226 0.096 Uiso 1 1 calc R . .
C10 C 0.394(9) 0.628(8) 0.129(3) 0.03(4) Uani 1 1 d . . .
C11 C 0.435(9) 0.599(8) 0.110(3) 0.03(4) Uani 1 1 d . . .
H11A H 0.4124 0.5658 0.1004 0.040 Uiso 1 1 calc R . .
C12 C 0.506(9) 0.618(8) 0.105(3) 0.03(4) Uani 1 1 d . . .
C13 C 0.540(9) 0.668(8) 0.120(3) 0.03(4) Uani 1 1 d . . .
H13A H 0.5884 0.6825 0.1176 0.040 Uiso 1 1 calc R . .
C14 C 0.499(10) 0.697(9) 0.139(3) 0.04(4) Uani 1 1 d . . .
C15 C 0.427(9) 0.677(9) 0.144(3) 0.04(4) Uani 1 1 d . . .
H15A H 0.4012 0.6977 0.1567 0.042 Uiso 1 1 calc R . .
C16 C 0.546(10) 0.584(9) 0.086(3) 0.04(4) Uani 1 1 d . . .
H16A H 0.5211 0.5469 0.0783 0.049 Uiso 1 1 calc R . .
C17 C 0.636(11) 0.551(11) 0.058(4) 0.06(6) Uani 1 1 d . . .
H17A H 0.5967 0.5179 0.0543 0.075 Uiso 1 1 calc R . .
H17B H 0.6774 0.5242 0.0642 0.075 Uiso 1 1 calc R . .
C18 C 0.659(12) 0.589(14) 0.035(4) 0.08(8) Uani 1 1 d . . .
H18A H 0.6627 0.5541 0.0220 0.092 Uiso 1 1 calc R . .
H18B H 0.6209 0.6222 0.0303 0.092 Uiso 1 1 calc R . .
C19 C 0.732(11) 0.628(12) 0.036(4) 0.06(6) Uani 1 1 d . . .
H19A H 0.7687 0.5978 0.0438 0.075 Uiso 1 1 calc R . .
H19B H 0.7492 0.6385 0.0200 0.075 Uiso 1 1 calc R . .
C20 C 0.800(12) 0.731(11) 0.050(4) 0.06(6) Uani 1 1 d . . .
H20A H 0.7910 0.7803 0.0540 0.077 Uiso 1 1 calc R . .
H20B H 0.8220 0.7285 0.0344 0.077 Uiso 1 1 calc R . .
C21 C 0.852(11) 0.701(11) 0.068(4) 0.06(5) Uani 1 1 d . . .
H21A H 0.9005 0.7195 0.0650 0.066 Uiso 1 1 calc R . .
H21B H 0.8534 0.6504 0.0662 0.066 Uiso 1 1 calc R . .
C22 C 0.832(11) 0.717(10) 0.095(3) 0.05(5) Uani 1 1 d . . .
H22A H 0.8749 0.7092 0.1045 0.064 Uiso 1 1 calc R . .
H22B H 0.8193 0.7671 0.0958 0.064 Uiso 1 1 calc R . .
C23 C 0.751(12) 0.706(14) 0.128(4) 0.07(7) Uani 1 1 d . . .
H23A H 0.7931 0.7042 0.1386 0.112 Uiso 1 1 calc R . .
H23B H 0.7109 0.6800 0.1356 0.112 Uiso 1 1 calc R . .
H23C H 0.7357 0.7544 0.1262 0.112 Uiso 1 1 calc R . .
C24 C 0.795(14) 0.604(12) 0.108(4) 0.08(7) Uani 1 1 d . . .
H24A H 0.8377 0.6043 0.1186 0.117 Uiso 1 1 calc R . .
H24B H 0.8086 0.5839 0.0929 0.117 Uiso 1 1 calc R . .
H24C H 0.7571 0.5756 0.1155 0.117 Uiso 1 1 calc R . .
C25 C 0.587(18) 0.825(17) 0.091(6) 0.11(9) Uani 1 1 d U . .
C26 C 0.535(17) 0.873(16) 0.097(5) 0.13(14) Uani 1 1 d . . .
H26A H 0.4897 0.8616 0.0894 0.191 Uiso 1 1 calc R . .
H26B H 0.5514 0.9188 0.0926 0.191 Uiso 1 1 calc R . .
H26C H 0.5280 0.8715 0.1145 0.191 Uiso 1 1 calc R . .
F1A F 0.515(5) 0.481(6) 0.2310(19) 0.06(3) Uani 1 1 d . . .
C1A C 0.694(4) 0.348(5) 0.2336(13) 0.02(3) Uani 1 1 d G . .
C2A C 0.635(5) 0.396(4) 0.2329(13) 0.02(3) Uani 1 1 d G . .
H2AA H 0.6277 0.4235 0.2193 0.026 Uiso 1 1 calc R . .
C3A C 0.588(4) 0.401(4) 0.2525(16) 0.02(3) Uani 1 1 d G . .
C4A C 0.599(5) 0.360(5) 0.2728(14) 0.03(4) Uani 1 1 d G . .
H4AA H 0.5674 0.3634 0.2859 0.039 Uiso 1 1 calc R . .
C5A C 0.658(5) 0.312(5) 0.2735(13) 0.03(4) Uani 1 1 d G . .
C6A C 0.705(4) 0.307(4) 0.2539(15) 0.02(3) Uani 1 1 d G . .
H6AA H 0.7444 0.2751 0.2543 0.028 Uiso 1 1 calc R . .
B1A B 0.751(9) 0.346(8) 0.209(3) 0.02(3) Uani 1 1 d . . .
F2A F 0.537(5) 0.506(5) 0.267(2) 0.05(3) Uani 1 1 d . . .
F3A F 0.462(4) 0.423(5) 0.2594(18) 0.04(2) Uani 1 1 d . . .
F4A F 0.650(8) 0.296(6) 0.3155(19) 0.07(4) Uani 1 1 d . . .
F5A F 0.660(15) 0.207(6) 0.294(2) 0.18(13) Uani 1 1 d . . .
F6A F 0.750(9) 0.275(9) 0.302(3) 0.11(5) Uani 1 1 d . . .
F7A F 0.759(5) 0.600(4) 0.2472(17) 0.04(2) Uani 1 1 d . . .
C7A C 0.526(9) 0.451(9) 0.253(3) 0.03(4) Uani 1 1 d . . .
F8A F 0.871(5) 0.589(4) 0.2574(16) 0.04(2) Uani 1 1 d . . .
C8A C 0.672(11) 0.269(13) 0.295(4) 0.06(6) Uani 1 1 d . . .
F9A F 0.842(5) 0.659(4) 0.2285(17) 0.04(2) Uani 1 1 d . . .
C9A C 0.804(4) 0.419(4) 0.2083(15) 0.02(3) Uani 1 1 d G . .
C10A C 0.792(4) 0.476(4) 0.2233(14) 0.02(3) Uani 1 1 d G . .
H10A H 0.7550 0.4747 0.2349 0.022 Uiso 1 1 calc R . .
C11A C 0.835(5) 0.537(4) 0.2208(15) 0.02(3) Uani 1 1 d G . .
C12A C 0.891(4) 0.539(4) 0.2035(16) 0.02(3) Uani 1 1 d G . .
H12A H 0.9196 0.5793 0.2019 0.028 Uiso 1 1 calc R . .
C13A C 0.903(4) 0.481(5) 0.1886(14) 0.02(3) Uani 1 1 d G . .
C14A C 0.860(5) 0.421(4) 0.1910(14) 0.02(3) Uani 1 1 d G . .
H14A H 0.8677 0.3825 0.1810 0.027 Uiso 1 1 calc R . .
F10A F 1.002(6) 0.540(5) 0.170(2) 0.06(3) Uani 1 1 d . . .
F11A F 1.009(7) 0.431(6) 0.172(3) 0.09(5) Uani 1 1 d . . .
F12A F 0.936(7) 0.475(10) 0.148(2) 0.10(6) Uani 1 1 d . . .
F13A F 0.521(6) 0.201(6) 0.185(2) 0.07(4) Uani 1 1 d . . .
F14A F 0.466(7) 0.263(8) 0.161(5) 0.18(12) Uani 1 1 d . . .
C15A C 0.827(8) 0.596(7) 0.238(3) 0.03(4) Uani 1 1 d . . .
F15A F 0.537(12) 0.189(10) 0.149(3) 0.16(10) Uani 1 1 d . . .
F16A F 0.742(7) 0.442(7) 0.120(2) 0.08(4) Uani 1 1 d . . .
C16A C 0.961(9) 0.483(8) 0.170(3) 0.03(4) Uani 1 1 d . . .
F17A F 0.647(7) 0.402(6) 0.1035(18) 0.06(3) Uani 1 1 d . . .
C17A C 0.696(4) 0.341(4) 0.1847(13) 0.02(3) Uani 1 1 d G . .
C18A C 0.639(5) 0.293(4) 0.1849(13) 0.02(3) Uani 1 1 d G . .
H18C H 0.6320 0.2631 0.1981 0.024 Uiso 1 1 calc R . .
C19A C 0.591(4) 0.288(4) 0.1653(16) 0.02(3) Uani 1 1 d G . .
C20A C 0.601(5) 0.332(5) 0.1455(14) 0.03(4) Uani 1 1 d G . .
H20C H 0.5689 0.3291 0.1324 0.034 Uiso 1 1 calc R . .
C21A C 0.658(5) 0.381(4) 0.1454(13) 0.02(3) Uani 1 1 d G . .
C22A C 0.706(4) 0.386(4) 0.1650(15) 0.02(3) Uani 1 1 d G . .
H22C H 0.7439 0.4182 0.1649 0.024 Uiso 1 1 calc R . .
F18A F 0.639(10) 0.489(6) 0.127(2) 0.10(5) Uani 1 1 d . . .
F19A F 0.958(9) 0.275(6) 0.267(3) 0.10(6) Uani 1 1 d . . .
F20A F 1.023(8) 0.208(14) 0.250(3) 0.16(10) Uani 1 1 d . . .
F21A F 0.942(12) 0.166(8) 0.270(3) 0.15(9) Uani 1 1 d . . .
F22A F 0.776(5) 0.085(5) 0.1764(17) 0.04(2) Uani 1 1 d . . .
F23A F 0.868(6) 0.037(4) 0.1946(18) 0.04(2) Uani 1 1 d . . .
C23A C 0.529(9) 0.237(8) 0.165(3) 0.03(4) Uani 1 1 d . . .
F24A F 0.885(5) 0.106(4) 0.1644(17) 0.04(2) Uani 1 1 d . . .
C24A C 0.670(11) 0.428(9) 0.124(3) 0.05(5) Uani 1 1 d . . .
C25A C 0.808(4) 0.276(4) 0.2114(15) 0.02(3) Uani 1 1 d G . .
C26A C 0.858(5) 0.277(4) 0.2303(14) 0.02(3) Uani 1 1 d G . .
H26D H 0.8623 0.3167 0.2401 0.025 Uiso 1 1 calc R . .
C27A C 0.903(4) 0.219(5) 0.2344(14) 0.03(3) Uani 1 1 d G . .
C28A C 0.897(5) 0.160(4) 0.2196(17) 0.03(3) Uani 1 1 d G . .
H28A H 0.9274 0.1208 0.2224 0.032 Uiso 1 1 calc R . .
C29A C 0.847(5) 0.159(4) 0.2008(15) 0.02(3) Uani 1 1 d G . .
C30A C 0.802(4) 0.217(4) 0.1967(14) 0.02(3) Uani 1 1 d G . .
H30A H 0.7683 0.2170 0.1840 0.023 Uiso 1 1 calc R . .
C31A C 0.952(10) 0.217(9) 0.256(3) 0.05(5) Uani 1 1 d . . .
C32A C 0.844(9) 0.097(7) 0.184(3) 0.03(4) Uani 1 1 d . . .
C1B C 0.313(5) 0.559(4) 0.0439(17) 0.02(3) Uani 1 1 d G . .
C2B C 0.305(5) 0.616(5) 0.0593(15) 0.03(3) Uani 1 1 d G . .
H2BA H 0.2695 0.6146 0.0715 0.034 Uiso 1 1 calc R . .
C3B C 0.349(6) 0.675(4) 0.0566(17) 0.03(4) Uani 1 1 d G . .
C4B C 0.402(5) 0.678(4) 0.0384(19) 0.04(4) Uani 1 1 d G . .
H4BA H 0.4313 0.7174 0.0365 0.043 Uiso 1 1 calc R . .
C5B C 0.410(5) 0.621(5) 0.0229(16) 0.03(4) Uani 1 1 d G . .
C6B C 0.366(5) 0.561(4) 0.0256(16) 0.03(4) Uani 1 1 d G . .
H6BA H 0.3711 0.5230 0.0153 0.034 Uiso 1 1 calc R . .
F1B F 0.291(11) 0.730(7) 0.089(3) 0.14(8) Uani 1 1 d . . .
B1B B 0.257(10) 0.487(9) 0.045(3) 0.03(4) Uani 1 1 d . . .
F2B F 0.333(7) 0.796(5) 0.061(2) 0.07(4) Uani 1 1 d . . .
F3B F 0.403(9) 0.749(6) 0.086(2) 0.10(5) Uani 1 1 d . . .
F4B F 0.504(10) 0.571(7) 0.000(4) 0.13(7) Uani 1 1 d . . .
F5B F 0.509(8) 0.678(6) 0.003(3) 0.10(5) Uani 1 1 d . . .
F6B F 0.429(8) 0.631(17) -0.018(3) 0.20(14) Uani 1 1 d . . .
F7B F 0.008(10) 0.600(10) 0.110(3) 0.14(8) Uani 1 1 d . . .
C7B C 0.343(11) 0.737(9) 0.073(4) 0.05(5) Uani 1 1 d . . .
C8B C 0.460(10) 0.624(10) 0.002(4) 0.05(5) Uani 1 1 d . . .
F8B F 0.040(9) 0.639(8) 0.078(4) 0.18(12) Uani 1 1 d . . .
C9B C 0.204(5) 0.488(5) 0.0696(13) 0.02(3) Uani 1 1 d G . .
C10B C 0.145(5) 0.535(4) 0.0700(14) 0.03(3) Uani 1 1 d G . .
H10B H 0.1374 0.5662 0.0572 0.031 Uiso 1 1 calc R . .
C11B C 0.097(4) 0.537(5) 0.0896(17) 0.03(3) Uani 1 1 d G . .
C12B C 0.108(5) 0.491(5) 0.1088(14) 0.03(4) Uani 1 1 d G . .
H12B H 0.0763 0.4914 0.1220 0.038 Uiso 1 1 calc R . .
C13B C 0.167(5) 0.444(4) 0.1084(13) 0.03(4) Uani 1 1 d G . .
C14B C 0.215(4) 0.442(4) 0.0888(16) 0.03(3) Uani 1 1 d G . .
H14B H 0.2542 0.4109 0.0885 0.031 Uiso 1 1 calc R . .
F9B F -0.026(8) 0.555(9) 0.081(4) 0.14(8) Uani 1 1 d . . .
F10B F 0.226(6) 0.344(5) 0.1250(17) 0.05(3) Uani 1 1 d . . .
F11B F 0.117(6) 0.363(7) 0.136(2) 0.08(4) Uani 1 1 d . . .
F12B F 0.204(8) 0.428(6) 0.1488(19) 0.07(4) Uani 1 1 d . . .
F13B F 0.249(9) 0.590(9) -0.043(3) 0.12(6) Uani 1 1 d . . .
F14B F 0.169(9) 0.539(6) -0.0612(19) 0.09(5) Uani 1 1 d . . .
C15B C 0.034(10) 0.585(9) 0.090(3) 0.04(4) Uani 1 1 d . . .
F15B F 0.145(12) 0.627(7) -0.040(2) 0.14(9) Uani 1 1 d . . .
F16B F -0.022(6) 0.398(6) -0.012(3) 0.08(4) Uani 1 1 d . . .
C16B C 0.179(9) 0.396(9) 0.129(3) 0.04(4) Uani 1 1 d . . .
F17B F 0.014(7) 0.360(8) 0.022(3) 0.09(5) Uani 1 1 d . . .
C17B C 0.201(4) 0.486(5) 0.0206(13) 0.02(3) Uani 1 1 d G . .
C18B C 0.212(4) 0.529(4) 0.0007(16) 0.02(3) Uani 1 1 d G . .
H18D H 0.2502 0.5616 0.0007 0.026 Uiso 1 1 calc R . .
C19B C 0.165(6) 0.524(5) -0.0191(14) 0.03(4) Uani 1 1 d G . .
C20B C 0.108(5) 0.475(5) -0.0191(15) 0.03(4) Uani 1 1 d G . .
H20D H 0.0769 0.4716 -0.0324 0.042 Uiso 1 1 calc R . .
C21B C 0.097(4) 0.432(5) 0.0007(18) 0.03(4) Uani 1 1 d G . .
C22B C 0.143(5) 0.437(4) 0.0206(14) 0.03(3) Uani 1 1 d G . .
H22D H 0.1360 0.4079 0.0339 0.031 Uiso 1 1 calc R . .
F18B F 0.059(7) 0.319(6) -0.010(3) 0.10(5) Uani 1 1 d . . .
F19B F 0.481(7) 0.409(7) 0.095(2) 0.08(4) Uani 1 1 d . . .
F20B F 0.544(7) 0.363(12) 0.068(2) 0.13(7) Uani 1 1 d . . .
F21B F 0.489(10) 0.300(7) 0.092(3) 0.13(8) Uani 1 1 d . . .
F22B F 0.345(5) 0.173(4) 0.0290(18) 0.04(2) Uani 1 1 d . . .
F23B F 0.257(5) 0.229(4) 0.0112(18) 0.04(2) Uani 1 1 d . . .
C23B C 0.176(10) 0.570(8) -0.041(3) 0.04(4) Uani 1 1 d . . .
F24B F 0.367(6) 0.236(5) -0.0026(17) 0.05(3) Uani 1 1 d . . .
C24B C 0.037(10) 0.378(10) 0.000(4) 0.05(5) Uani 1 1 d . . .
C25B C 0.313(4) 0.416(4) 0.0451(16) 0.02(3) Uani 1 1 d G . .
C26B C 0.373(5) 0.416(4) 0.0607(16) 0.03(3) Uani 1 1 d G . .
H26E H 0.3828 0.4560 0.0699 0.033 Uiso 1 1 calc R . .
C27B C 0.417(4) 0.357(5) 0.0626(16) 0.03(3) Uani 1 1 d G . .
C28B C 0.402(5) 0.297(4) 0.0488(17) 0.03(4) Uani 1 1 d G . .
H28B H 0.4321 0.2576 0.0501 0.035 Uiso 1 1 calc R . .
C29B C 0.342(5) 0.297(4) 0.0332(15) 0.02(3) Uani 1 1 d G . .
C30B C 0.297(4) 0.356(4) 0.0313(15) 0.02(3) Uani 1 1 d G . .
H30B H 0.2572 0.3562 0.0209 0.027 Uiso 1 1 calc R . .
C31B C 0.480(10) 0.356(9) 0.079(3) 0.04(5) Uani 1 1 d . . .
C32B C 0.328(8) 0.235(8) 0.018(3) 0.03(4) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N3 Cu1 N1 152(6) . . ?
N3 Cu1 N2 100(6) . . ?
N1 Cu1 N2 107(6) . . ?
N3 Cu1 C9 31.7(9) . . ?
N1 Cu1 C9 122(6) . . ?
N2 Cu1 C9 131(7) . . ?
C1 N1 C3 110(10) . . ?
C1 N1 C2 106(10) . . ?
C3 N1 C2 107(10) . . ?
C1 N1 Cu1 107(10) . . ?
C3 N1 Cu1 112(10) . . ?
C2 N1 Cu1 114(10) . . ?
N5 Cu2 N8 117(8) . . ?
N5 Cu2 N6 104(7) . . ?
N8 Cu2 N6 100(8) . . ?
N5 Cu2 N7 124(6) . . ?
N8 Cu2 N7 108(8) . . ?
N6 Cu2 N7 100(7) . . ?
C6 N2 C5 110(10) . . ?
C6 N2 Cu1 114(10) . . ?
C5 N2 Cu1 114(10) . . ?
C9 N3 C8 114(10) . . ?
C9 N3 Cu1 98(7) . . ?
C8 N3 Cu1 109(10) . . ?
N1 C3 C4 116(10) . . ?
O1 N4 O2 123(10) . . ?
O1 N4 C14 119(10) . . ?
O2 N4 C14 118(10) . . ?
C3 C4 C5 115(10) . . ?
C16 N5 C17 115(10) . . ?
C16 N5 Cu2 132(10) . . ?
C17 N5 Cu2 113(10) . . ?
N2 C5 C4 114(10) . . ?
C19 N6 C20 112(10) . . ?
C19 N6 Cu2 111(10) . . ?
C20 N6 Cu2 116(10) . . ?
N2 C6 C7 113(10) . . ?
C24 N7 C23 109(10) . . ?
C24 N7 C22 107(10) . . ?
C23 N7 C22 107(10) . . ?
C24 N7 Cu2 112(10) . . ?
C23 N7 Cu2 110(10) . . ?
C22 N7 Cu2 112(10) . . ?
C6 C7 C8 116(10) . . ?
N3 C8 C7 111(10) . . ?
C25 N8 Cu2 166(10) . . ?
N3 C9 C10 115(10) . . ?
N3 C9 Cu1 50(7) . . ?
C10 C9 Cu1 89(10) . . ?
C15 C10 C11 119(10) . . ?
C15 C10 C9 117(10) . . ?
C11 C10 C9 121(10) . . ?
C12 C11 C10 123(10) . . ?
C11 C12 C13 118(10) . . ?
C11 C12 C16 119(10) . . ?
C13 C12 C16 122(10) . . ?
C14 C13 C12 118(10) . . ?
C13 C14 C15 123(10) . . ?
C13 C14 N4 118(10) . . ?
C15 C14 N4 119(10) . . ?
C10 C15 C14 118(10) . . ?
N5 C16 C12 129(10) . . ?
N5 C17 C18 115(10) . . ?
C19 C18 C17 115(10) . . ?
N6 C19 C18 114(10) . . ?
N6 C20 C21 113(10) . . ?
C20 C21 C22 114(10) . . ?
N7 C22 C21 116(10) . . ?
N8 C25 C26 173(10) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A B1A 117(7) . . ?
C6A C1A B1A 123(7) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C7A 119(8) . . ?
C2A C3A C7A 121(8) . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 121(9) . . ?
C6A C5A C8A 119(9) . . ?
C5A C6A C1A 120.0 . . ?
C9A B1A C25A 107(10) . . ?
C9A B1A C17A 111(9) . . ?
C25A B1A C17A 112(10) . . ?
C9A B1A C1A 111(10) . . ?
C25A B1A C1A 110(9) . . ?
C17A B1A C1A 106(9) . . ?
F3A C7A F1A 107(10) . . ?
F3A C7A F2A 106(10) . . ?
F1A C7A F2A 104(10) . . ?
F3A C7A C3A 114(10) . . ?
F1A C7A C3A 113(10) . . ?
F2A C7A C3A 113(10) . . ?
F5A C8A F4A 113(10) . . ?
F5A C8A F6A 106(10) . . ?
F4A C8A F6A 94(10) . . ?
F5A C8A C5A 116(10) . . ?
F4A C8A C5A 116(10) . . ?
F6A C8A C5A 109(10) . . ?
C10A C9A C14A 120.00(5) . . ?
C10A C9A B1A 122(7) . . ?
C14A C9A B1A 117(7) . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C15A 120(8) . . ?
C12A C11A C15A 120(8) . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C16A 121(8) . . ?
C14A C13A C16A 119(8) . . ?
C13A C14A C9A 120.0 . . ?
F7A C15A F9A 107(10) . . ?
F7A C15A F8A 105(10) . . ?
F9A C15A F8A 106(10) . . ?
F7A C15A C11A 113(10) . . ?
F9A C15A C11A 113(10) . . ?
F8A C15A C11A 112(10) . . ?
F12A C16A F11A 104(10) . . ?
F12A C16A F10A 106(10) . . ?
F11A C16A F10A 104(10) . . ?
F12A C16A C13A 114(10) . . ?
F11A C16A C13A 113(10) . . ?
F10A C16A C13A 115(10) . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A B1A 118(7) . . ?
C22A C17A B1A 122(7) . . ?
C17A C18A C19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A C23A 120(8) . . ?
C18A C19A C23A 120(8) . . ?
C19A C20A C21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A C24A 119(8) . . ?
C20A C21A C24A 121(8) . . ?
C21A C22A C17A 120.0 . . ?
F14A C23A F13A 107(10) . . ?
F14A C23A F15A 102(10) . . ?
F13A C23A F15A 104(10) . . ?
F14A C23A C19A 115(10) . . ?
F13A C23A C19A 116(10) . . ?
F15A C23A C19A 112(10) . . ?
F18A C24A F17A 108(10) . . ?
F18A C24A F16A 106(10) . . ?
F17A C24A F16A 103(10) . . ?
F18A C24A C21A 112(10) . . ?
F17A C24A C21A 115(10) . . ?
F16A C24A C21A 113(10) . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A B1A 117(7) . . ?
C30A C25A B1A 123(7) . . ?
C25A C26A C27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A C31A 120(9) . . ?
C28A C27A C31A 120(9) . . ?
C27A C28A C29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A C32A 120(8) . . ?
C28A C29A C32A 120(8) . . ?
C29A C30A C25A 120.0 . . ?
F21A C31A F19A 112(10) . . ?
F21A C31A F20A 101(10) . . ?
F19A C31A F20A 99(10) . . ?
F21A C31A C27A 115(10) . . ?
F19A C31A C27A 115(10) . . ?
F20A C31A C27A 113(10) . . ?
F22A C32A F23A 107(10) . . ?
F22A C32A F24A 106(10) . . ?
F23A C32A F24A 106(10) . . ?
F22A C32A C29A 113(10) . . ?
F23A C32A C29A 113(10) . . ?
F24A C32A C29A 112(10) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B B1B 123(8) . . ?
C6B C1B B1B 117(8) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C7B 118(10) . . ?
C2B C3B C7B 122(10) . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C8B 121(10) . . ?
C6B C5B C8B 119(10) . . ?
C5B C6B C1B 120.0 . . ?
C25B B1B C9B 111(10) . . ?
C25B B1B C17B 111(10) . . ?
C9B B1B C17B 107(10) . . ?
C25B B1B C1B 107(10) . . ?
C9B B1B C1B 111(10) . . ?
C17B B1B C1B 110(10) . . ?
F1B C7B F3B 105(10) . . ?
F1B C7B F2B 109(10) . . ?
F3B C7B F2B 103(10) . . ?
F1B C7B C3B 113(10) . . ?
F3B C7B C3B 114(10) . . ?
F2B C7B C3B 112(10) . . ?
F6B C8B F4B 107(10) . . ?
F6B C8B F5B 106(10) . . ?
F4B C8B F5B 101(10) . . ?
F6B C8B C5B 114(10) . . ?
F4B C8B C5B 114(10) . . ?
F5B C8B C5B 114(10) . . ?
C10B C9B C14B 120.0 . . ?
C10B C9B B1B 118(8) . . ?
C14B C9B B1B 122(8) . . ?
C11B C10B C9B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B C15B 121(9) . . ?
C12B C11B C15B 119(9) . . ?
C13B C12B C11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B C16B 119(9) . . ?
C14B C13B C16B 121(9) . . ?
C13B C14B C9B 120.0 . . ?
F8B C15B F7B 111(10) . . ?
F8B C15B F9B 102(10) . . ?
F7B C15B F9B 98(10) . . ?
F8B C15B C11B 115(10) . . ?
F7B C15B C11B 117(10) . . ?
F9B C15B C11B 111(10) . . ?
F10B C16B F12B 105(10) . . ?
F10B C16B F11B 104(10) . . ?
F12B C16B F11B 105(10) . . ?
F10B C16B C13B 114(10) . . ?
F12B C16B C13B 114(10) . . ?
F11B C16B C13B 113(10) . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B B1B 122(8) . . ?
C22B C17B B1B 118(8) . . ?
C19B C18B C17B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B C23B 121(9) . . ?
C20B C19B C23B 119(9) . . ?
C21B C20B C19B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B C24B 120(10) . . ?
C22B C21B C24B 120(10) . . ?
C21B C22B C17B 120.0 . . ?
F15B C23B F14B 113(10) . . ?
F15B C23B F13B 102(10) . . ?
F14B C23B F13B 98(10) . . ?
F15B C23B C19B 115(10) . . ?
F14B C23B C19B 116(10) . . ?
F13B C23B C19B 111(10) . . ?
F17B C24B F16B 107(10) . . ?
F17B C24B F18B 106(10) . . ?
F16B C24B F18B 105(10) . . ?
F17B C24B C21B 113(10) . . ?
F16B C24B C21B 114(10) . . ?
F18B C24B C21B 111(10) . . ?
C26B C25B C30B 120.0 . . ?
C26B C25B B1B 118(8) . . ?
C30B C25B B1B 122(8) . . ?
C25B C26B C27B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B C31B 119(9) . . ?
C26B C27B C31B 121(9) . . ?
C29B C28B C27B 120.00(5) . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B C32B 120(8) . . ?
C30B C29B C32B 120(8) . . ?
C29B C30B C25B 120.0 . . ?
F21B C31B F20B 103(10) . . ?
F21B C31B F19B 105(10) . . ?
F20B C31B F19B 103(10) . . ?
F21B C31B C27B 117(10) . . ?
F20B C31B C27B 113(10) . . ?
F19B C31B C27B 115(10) . . ?
F24B C32B F23B 106(10) . . ?
F24B C32B F22B 106(10) . . ?
F23B C32B F22B 106(10) . . ?
F24B C32B C29B 113(10) . . ?
F23B C32B C29B 113(10) . . ?
F22B C32B C29B 112(10) . . ?
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
Cu1 N3 1.92(15) . ?
Cu1 N1 1.97(13) . ?
Cu1 N2 1.99(14) . ?
Cu1 C9 2.47(5) . ?
O1 N4 1.21(17) . ?
N1 C1 1.5(2) . ?
N1 C3 1.5(2) . ?
N1 C2 1.5(2) . ?
Cu2 N5 1.97(15) . ?
Cu2 N8 2.1(3) . ?
Cu2 N6 2.06(19) . ?
Cu2 N7 2.08(16) . ?
N2 C6 1.5(2) . ?
N2 C5 1.5(2) . ?
O2 N4 1.24(18) . ?
N3 C9 1.31(3) . ?
N3 C8 1.5(2) . ?
C3 C4 1.5(2) . ?
N4 C14 1.5(2) . ?
C4 C5 1.5(2) . ?
N5 C16 1.3(2) . ?
N5 C17 1.5(2) . ?
N6 C19 1.5(3) . ?
N6 C20 1.5(3) . ?
C6 C7 1.5(3) . ?
N7 C24 1.5(3) . ?
N7 C23 1.5(2) . ?
N7 C22 1.5(2) . ?
C7 C8 1.5(3) . ?
N8 C25 1.2(3) . ?
C9 C10 1.5(4) . ?
C10 C15 1.4(2) . ?
C10 C11 1.4(2) . ?
C11 C12 1.4(2) . ?
C12 C13 1.4(2) . ?
C12 C16 1.5(2) . ?
C13 C14 1.4(2) . ?
C14 C15 1.4(2) . ?
C17 C18 1.5(3) . ?
C18 C19 1.5(3) . ?
C20 C21 1.5(3) . ?
C21 C22 1.5(3) . ?
C25 C26 1.3(4) . ?
F1A C7A 1.34(18) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A B1A 1.70(17) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A C7A 1.47(17) . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.5(2) . ?
B1A C9A 1.68(17) . ?
B1A C25A 1.68(16) . ?
B1A C17A 1.69(17) . ?
F2A C7A 1.34(18) . ?
F3A C7A 1.33(18) . ?
F4A C8A 1.3(2) . ?
F5A C8A 1.2(3) . ?
F6A C8A 1.4(2) . ?
F7A C15A 1.33(17) . ?
F8A C15A 1.34(17) . ?
F9A C15A 1.33(16) . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C15A 1.49(16) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A C16A 1.47(16) . ?
F10A C16A 1.32(17) . ?
F11A C16A 1.3(2) . ?
F12A C16A 1.31(18) . ?
F13A C23A 1.28(18) . ?
F14A C23A 1.3(2) . ?
F15A C23A 1.3(2) . ?
F16A C24A 1.4(2) . ?
F17A C24A 1.32(19) . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A C23A 1.48(16) . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C24A 1.49(18) . ?
F18A C24A 1.3(2) . ?
F19A C31A 1.3(2) . ?
F20A C31A 1.3(2) . ?
F21A C31A 1.3(2) . ?
F22A C32A 1.32(18) . ?
F23A C32A 1.34(16) . ?
F24A C32A 1.35(17) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A C31A 1.47(18) . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A C32A 1.49(17) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B B1B 1.70(17) . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C7B 1.49(19) . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C8B 1.5(2) . ?
F1B C7B 1.3(2) . ?
B1B C25B 1.68(18) . ?
B1B C9B 1.68(18) . ?
B1B C17B 1.69(19) . ?
F2B C7B 1.3(2) . ?
F3B C7B 1.3(2) . ?
F4B C8B 1.3(2) . ?
F5B C8B 1.3(2) . ?
F6B C8B 1.3(2) . ?
F7B C15B 1.3(2) . ?
F8B C15B 1.2(2) . ?
C9B C10B 1.3900 . ?
C9B C14B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B C15B 1.47(18) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B C16B 1.47(17) . ?
F9B C15B 1.3(2) . ?
F10B C16B 1.33(19) . ?
F11B C16B 1.33(19) . ?
F12B C16B 1.33(19) . ?
F13B C23B 1.4(2) . ?
F14B C23B 1.28(19) . ?
F15B C23B 1.2(2) . ?
F16B C24B 1.3(2) . ?
F17B C24B 1.3(2) . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B C23B 1.50(17) . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B C24B 1.49(18) . ?
F18B C24B 1.3(2) . ?
F19B C31B 1.33(19) . ?
F20B C31B 1.3(2) . ?
F21B C31B 1.3(2) . ?
F22B C32B 1.36(17) . ?
F23B C32B 1.34(17) . ?
F24B C32B 1.33(18) . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B C27B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B C31B 1.46(17) . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B C32B 1.48(17) . ?
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
N3 Cu1 N1 C1 64(18) . . . . ?
N2 Cu1 N1 C1 -102(12) . . . . ?
C9 Cu1 N1 C1 81(17) . . . . ?
N3 Cu1 N1 C3 -176(12) . . . . ?
N2 Cu1 N1 C3 18(12) . . . . ?
C9 Cu1 N1 C3 -159(15) . . . . ?
N3 Cu1 N1 C2 -53(18) . . . . ?
N2 Cu1 N1 C2 140(11) . . . . ?
C9 Cu1 N1 C2 -36(17) . . . . ?
N3 Cu1 N2 C6 41(12) . . . . ?
N1 Cu1 N2 C6 -146(11) . . . . ?
C9 Cu1 N2 C6 31(19) . . . . ?
N3 Cu1 N2 C5 168(11) . . . . ?
N1 Cu1 N2 C5 -18(13) . . . . ?
C9 Cu1 N2 C5 158(16) . . . . ?
N1 Cu1 N3 C9 27(28) . . . . ?
N2 Cu1 N3 C9 -165(22) . . . . ?
N1 Cu1 N3 C8 147(12) . . . . ?
N2 Cu1 N3 C8 -46(12) . . . . ?
C9 Cu1 N3 C8 119(26) . . . . ?
C1 N1 C3 C4 76(19) . . . . ?
C2 N1 C3 C4 -169(15) . . . . ?
Cu1 N1 C3 C4 -43(18) . . . . ?
N1 C3 C4 C5 72(20) . . . . ?
N8 Cu2 N5 C16 -36(19) . . . . ?
N6 Cu2 N5 C16 -145(16) . . . . ?
N7 Cu2 N5 C16 102(17) . . . . ?
N8 Cu2 N5 C17 136(14) . . . . ?
N6 Cu2 N5 C17 27(14) . . . . ?
N7 Cu2 N5 C17 -85(14) . . . . ?
C6 N2 C5 C4 171(14) . . . . ?
Cu1 N2 C5 C4 42(18) . . . . ?
C3 C4 C5 N2 -71(20) . . . . ?
N5 Cu2 N6 C19 -28(14) . . . . ?
N8 Cu2 N6 C19 -149(14) . . . . ?
N7 Cu2 N6 C19 101(14) . . . . ?
N5 Cu2 N6 C20 -157(13) . . . . ?
N8 Cu2 N6 C20 81(14) . . . . ?
N7 Cu2 N6 C20 -29(14) . . . . ?
C5 N2 C6 C7 -179(14) . . . . ?
Cu1 N2 C6 C7 -50(17) . . . . ?
N5 Cu2 N7 C24 23(16) . . . . ?
N8 Cu2 N7 C24 164(14) . . . . ?
N6 Cu2 N7 C24 -92(14) . . . . ?
N5 Cu2 N7 C23 -99(14) . . . . ?
N8 Cu2 N7 C23 43(15) . . . . ?
N6 Cu2 N7 C23 147(14) . . . . ?
N5 Cu2 N7 C22 143(11) . . . . ?
N8 Cu2 N7 C22 -76(13) . . . . ?
N6 Cu2 N7 C22 28(12) . . . . ?
N2 C6 C7 C8 65(20) . . . . ?
C9 N3 C8 C7 172(17) . . . . ?
Cu1 N3 C8 C7 63(16) . . . . ?
C6 C7 C8 N3 -73(19) . . . . ?
N5 Cu2 N8 C25 27(100) . . . . ?
N6 Cu2 N8 C25 139(100) . . . . ?
N7 Cu2 N8 C25 -118(100) . . . . ?
C8 N3 C9 C10 179(15) . . . . ?
Cu1 N3 C9 C10 -65(20) . . . . ?
C8 N3 C9 Cu1 -116(17) . . . . ?
N1 Cu1 C9 N3 -165(15) . . . . ?
N2 Cu1 C9 N3 19(29) . . . . ?
N3 Cu1 C9 C10 125(31) . . . . ?
N1 Cu1 C9 C10 -41(19) . . . . ?
N2 Cu1 C9 C10 144(10) . . . . ?
N3 C9 C10 C15 -41(23) . . . . ?
Cu1 C9 C10 C15 -85(15) . . . . ?
N3 C9 C10 C11 160(18) . . . . ?
Cu1 C9 C10 C11 115(13) . . . . ?
C15 C10 C11 C12 0(23) . . . . ?
C9 C10 C11 C12 160(14) . . . . ?
C10 C11 C12 C13 0(23) . . . . ?
C10 C11 C12 C16 178(15) . . . . ?
C11 C12 C13 C14 0(22) . . . . ?
C16 C12 C13 C14 -178(15) . . . . ?
C12 C13 C14 C15 0(25) . . . . ?
C12 C13 C14 N4 -180(14) . . . . ?
O1 N4 C14 C13 14(23) . . . . ?
O2 N4 C14 C13 -160(16) . . . . ?
O1 N4 C14 C15 -165(16) . . . . ?
O2 N4 C14 C15 20(23) . . . . ?
C11 C10 C15 C14 -1(23) . . . . ?
C9 C10 C15 C14 -161(13) . . . . ?
C13 C14 C15 C10 0(25) . . . . ?
N4 C14 C15 C10 -180(14) . . . . ?
C17 N5 C16 C12 177(17) . . . . ?
Cu2 N5 C16 C12 -11(28) . . . . ?
C11 C12 C16 N5 174(17) . . . . ?
C13 C12 C16 N5 -9(27) . . . . ?
C16 N5 C17 C18 126(19) . . . . ?
Cu2 N5 C17 C18 -48(20) . . . . ?
N5 C17 C18 C19 73(23) . . . . ?
C20 N6 C19 C18 -179(18) . . . . ?
Cu2 N6 C19 C18 49(21) . . . . ?
C17 C18 C19 N6 -75(24) . . . . ?
C19 N6 C20 C21 -79(22) . . . . ?
Cu2 N6 C20 C21 50(20) . . . . ?
N6 C20 C21 C22 -73(22) . . . . ?
C24 N7 C22 C21 72(22) . . . . ?
C23 N7 C22 C21 -171(19) . . . . ?
Cu2 N7 C22 C21 -51(20) . . . . ?
C20 C21 C22 N7 76(23) . . . . ?
Cu2 N8 C25 C26 9(100) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
B1A C1A C2A C3A -178(9) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C7A 179(11) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C7A C3A C4A C5A -179(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8A 178(15) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C8A C5A C6A C1A -178(14) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
B1A C1A C6A C5A 178(10) . . . . ?
C2A C1A B1A C9A 72(11) . . . . ?
C6A C1A B1A C9A -106(9) . . . . ?
C2A C1A B1A C25A -170(7) . . . . ?
C6A C1A B1A C25A 12(13) . . . . ?
C2A C1A B1A C17A -48(11) . . . . ?
C6A C1A B1A C17A 134(8) . . . . ?
C4A C3A C7A F3A -49(15) . . . . ?
C2A C3A C7A F3A 131(11) . . . . ?
C4A C3A C7A F1A -171(10) . . . . ?
C2A C3A C7A F1A 9(17) . . . . ?
C4A C3A C7A F2A 71(14) . . . . ?
C2A C3A C7A F2A -108(12) . . . . ?
C4A C5A C8A F5A 110(20) . . . . ?
C6A C5A C8A F5A -73(23) . . . . ?
C4A C5A C8A F4A -27(25) . . . . ?
C6A C5A C8A F4A 151(14) . . . . ?
C4A C5A C8A F6A -131(13) . . . . ?
C6A C5A C8A F6A 46(21) . . . . ?
C25A B1A C9A C10A -130(8) . . . . ?
C17A B1A C9A C10A 107(10) . . . . ?
C1A B1A C9A C10A -10(12) . . . . ?
C25A B1A C9A C14A 54(11) . . . . ?
C17A B1A C9A C14A -69(11) . . . . ?
C1A B1A C9A C14A 173(7) . . . . ?
C14A C9A C10A C11A 0.00(5) . . . . ?
B1A C9A C10A C11A -177(9) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C15A -175(10) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C15A C11A C12A C13A 175(10) . . . . ?
C11A C12A C13A C14A 0.00(6) . . . . ?
C11A C12A C13A C16A 180(11) . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C16A C13A C14A C9A -180(11) . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
B1A C9A C14A C13A 177(9) . . . . ?
C10A C11A C15A F7A -29(15) . . . . ?
C12A C11A C15A F7A 156(9) . . . . ?
C10A C11A C15A F9A -150(9) . . . . ?
C12A C11A C15A F9A 35(14) . . . . ?
C10A C11A C15A F8A 90(12) . . . . ?
C12A C11A C15A F8A -85(12) . . . . ?
C12A C13A C16A F12A -119(14) . . . . ?
C14A C13A C16A F12A 61(17) . . . . ?
C12A C13A C16A F11A 123(12) . . . . ?
C14A C13A C16A F11A -57(16) . . . . ?
C12A C13A C16A F10A 4(18) . . . . ?
C14A C13A C16A F10A -177(10) . . . . ?
C9A B1A C17A C18A -168(7) . . . . ?
C25A B1A C17A C18A 72(11) . . . . ?
C1A B1A C17A C18A -47(11) . . . . ?
C9A B1A C17A C22A 11(13) . . . . ?
C25A B1A C17A C22A -109(10) . . . . ?
C1A B1A C17A C22A 132(8) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
B1A C17A C18A C19A 179(9) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C19A C23A -179(11) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C23A C19A C20A C21A 179(11) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C19A C20A C21A C24A 179(12) . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C24A C21A C22A C17A -179(12) . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
B1A C17A C22A C21A -179(9) . . . . ?
C20A C19A C23A F14A -51(21) . . . . ?
C18A C19A C23A F14A 128(18) . . . . ?
C20A C19A C23A F13A -176(11) . . . . ?
C18A C19A C23A F13A 3(18) . . . . ?
C20A C19A C23A F15A 65(18) . . . . ?
C18A C19A C23A F15A -116(16) . . . . ?
C22A C21A C24A F18A -85(16) . . . . ?
C20A C21A C24A F18A 96(15) . . . . ?
C22A C21A C24A F17A 152(12) . . . . ?
C20A C21A C24A F17A -28(20) . . . . ?
C22A C21A C24A F16A 34(18) . . . . ?
C20A C21A C24A F16A -145(11) . . . . ?
C9A B1A C25A C26A 55(11) . . . . ?
C17A B1A C25A C26A 177(7) . . . . ?
C1A B1A C25A C26A -66(11) . . . . ?
C9A B1A C25A C30A -131(8) . . . . ?
C17A B1A C25A C30A -9(13) . . . . ?
C1A B1A C25A C30A 109(9) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
B1A C25A C26A C27A 175(9) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C25A C26A C27A C31A -175(12) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C31A C27A C28A C29A 175(12) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C32A 177(10) . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C32A C29A C30A C25A -177(10) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
B1A C25A C30A C29A -175(10) . . . . ?
C26A C27A C31A F21A 121(18) . . . . ?
C28A C27A C31A F21A -53(22) . . . . ?
C26A C27A C31A F19A -10(22) . . . . ?
C28A C27A C31A F19A 175(14) . . . . ?
C26A C27A C31A F20A -123(17) . . . . ?
C28A C27A C31A F20A 62(20) . . . . ?
C30A C29A C32A F22A -36(15) . . . . ?
C28A C29A C32A F22A 147(9) . . . . ?
C30A C29A C32A F23A -157(9) . . . . ?
C28A C29A C32A F23A 25(15) . . . . ?
C30A C29A C32A F24A 83(13) . . . . ?
C28A C29A C32A F24A -94(12) . . . . ?
C6B C1B C2B C3B 0.00(5) . . . . ?
B1B C1B C2B C3B -176(10) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C7B -178(12) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C7B C3B C4B C5B 178(12) . . . . ?
C3B C4B C5B C6B 0.00(7) . . . . ?
C3B C4B C5B C8B 174(13) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C8B C5B C6B C1B -174(13) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
B1B C1B C6B C5B 176(10) . . . . ?
C2B C1B B1B C25B -131(9) . . . . ?
C6B C1B B1B C25B 53(12) . . . . ?
C2B C1B B1B C9B -10(15) . . . . ?
C6B C1B B1B C9B 174(8) . . . . ?
C2B C1B B1B C17B 109(10) . . . . ?
C6B C1B B1B C17B -68(12) . . . . ?
C4B C3B C7B F1B 179(15) . . . . ?
C2B C3B C7B F1B -3(22) . . . . ?
C4B C3B C7B F3B -62(18) . . . . ?
C2B C3B C7B F3B 117(15) . . . . ?
C4B C3B C7B F2B 55(18) . . . . ?
C2B C3B C7B F2B -126(13) . . . . ?
C4B C5B C8B F6B -105(22) . . . . ?
C6B C5B C8B F6B 69(23) . . . . ?
C4B C5B C8B F4B 131(16) . . . . ?
C6B C5B C8B F4B -54(21) . . . . ?
C4B C5B C8B F5B 16(21) . . . . ?
C6B C5B C8B F5B -170(12) . . . . ?
C25B B1B C9B C10B -167(8) . . . . ?
C17B B1B C9B C10B -46(12) . . . . ?
C1B B1B C9B C10B 74(12) . . . . ?
C25B B1B C9B C14B 10(14) . . . . ?
C17B B1B C9B C14B 131(8) . . . . ?
C1B B1B C9B C14B -109(10) . . . . ?
C14B C9B C10B C11B 0.0 . . . . ?
B1B C9B C10B C11B 177(10) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C9B C10B C11B C15B -179(12) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C15B C11B C12B C13B 179(12) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C16B 179(11) . . . . ?
C12B C13B C14B C9B 0.0 . . . . ?
C16B C13B C14B C9B -179(11) . . . . ?
C10B C9B C14B C13B 0.0 . . . . ?
B1B C9B C14B C13B -177(10) . . . . ?
C10B C11B C15B F8B -25(24) . . . . ?
C12B C11B C15B F8B 156(18) . . . . ?
C10B C11B C15B F7B -158(16) . . . . ?
C12B C11B C15B F7B 23(22) . . . . ?
C10B C11B C15B F9B 91(17) . . . . ?
C12B C11B C15B F9B -88(17) . . . . ?
C12B C13B C16B F10B 167(10) . . . . ?
C14B C13B C16B F10B -14(17) . . . . ?
C12B C13B C16B F12B -72(15) . . . . ?
C14B C13B C16B F12B 107(14) . . . . ?
C12B C13B C16B F11B 48(17) . . . . ?
C14B C13B C16B F11B -133(12) . . . . ?
C25B B1B C17B C18B -105(10) . . . . ?
C9B B1B C17B C18B 134(8) . . . . ?
C1B B1B C17B C18B 13(14) . . . . ?
C25B B1B C17B C22B 72(12) . . . . ?
C9B B1B C17B C22B -49(12) . . . . ?
C1B B1B C17B C22B -169(8) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
B1B C17B C18B C19B 177(10) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C18B C19B C23B -180(12) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C23B C19B C20B C21B 180(11) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C20B C21B C24B -178(12) . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C24B C21B C22B C17B 178(12) . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
B1B C17B C22B C21B -177(10) . . . . ?
C18B C19B C23B F15B -88(19) . . . . ?
C20B C19B C23B F15B 93(18) . . . . ?
C18B C19B C23B F14B 137(14) . . . . ?
C20B C19B C23B F14B -42(19) . . . . ?
C18B C19B C23B F13B 27(18) . . . . ?
C20B C19B C23B F13B -153(12) . . . . ?
C20B C21B C24B F17B -155(13) . . . . ?
C22B C21B C24B F17B 26(20) . . . . ?
C20B C21B C24B F16B -34(20) . . . . ?
C22B C21B C24B F16B 148(13) . . . . ?
C20B C21B C24B F18B 85(17) . . . . ?
C22B C21B C24B F18B -93(17) . . . . ?
C9B B1B C25B C26B -74(11) . . . . ?
C17B B1B C25B C26B 167(7) . . . . ?
C1B B1B C25B C26B 46(12) . . . . ?
C9B B1B C25B C30B 102(11) . . . . ?
C17B B1B C25B C30B -17(14) . . . . ?
C1B B1B C25B C30B -138(8) . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?
B1B C25B C26B C27B 176(10) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C25B C26B C27B C31B -179(13) . . . . ?
C26B C27B C28B C29B 0.00(6) . . . . ?
C31B C27B C28B C29B 179(12) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C27B C28B C29B C32B 177(11) . . . . ?
C28B C29B C30B C25B 0.0 . . . . ?
C32B C29B C30B C25B -177(11) . . . . ?
C26B C25B C30B C29B 0.00(5) . . . . ?
B1B C25B C30B C29B -176(10) . . . . ?
C28B C27B C31B F21B -43(22) . . . . ?
C26B C27B C31B F21B 136(16) . . . . ?
C28B C27B C31B F20B 76(18) . . . . ?
C26B C27B C31B F20B -104(16) . . . . ?
C28B C27B C31B F19B -166(12) . . . . ?
C26B C27B C31B F19B 13(21) . . . . ?
C28B C29B C32B F24B -84(13) . . . . ?
C30B C29B C32B F24B 93(12) . . . . ?
C28B C29B C32B F23B 155(9) . . . . ?
C30B C29B C32B F23B -28(16) . . . . ?
C28B C29B C32B F22B 36(15) . . . . ?
C30B C29B C32B F22B -147(9) . . . . ?
