#------------------------------------------------------------------------------
#$Date: 2017-03-05 21:59:09 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/63/4316367.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_4316367
loop_
_publ_author_name
'Stéphanie Durot'
'Laila H. Hossain'
'Sylvain Hamman'
'Hélène Jamet'
'Maylis Orio'
'Isabelle Gautier-Luneau'
'Dominique Luneau'
'Christian Philouze'
'Jean-Louis Pierre'
'Catherine Belle'
_publ_contact_author_email       ' catherine.belle@ujf-grenoble.fr'
_publ_contact_author_name        ' Belle Catherine'
_publ_section_title
;
 Separation of Geometric Isomers of a Dicopper Complex by Using a
 19F-Labeled Ligand: Dynamics, Structures, and DFT Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7832
_journal_page_last               7840
_journal_paper_doi               10.1021/ic1006567
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[Cu2(C33H31F2N6O)(OH)](ClO4)2 3THF'
_chemical_formula_sum            'C45 H56 Cl2 Cu2 F2 N6 O13'
_chemical_formula_weight         1124.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-05-15
_cell_angle_alpha                107.87(2)
_cell_angle_beta                 102.88(2)
_cell_angle_gamma                94.30(2)
_cell_formula_units_Z            2
_cell_length_a                   12.256(1)
_cell_length_b                   12.361(1)
_cell_length_c                   17.571(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2440.1(6)
_computing_cell_refinement       'Enraf-Nonius Kappa CCD'
_computing_data_collection       'Enraf-Nonius Kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07800
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50280
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.931
_refine_ls_goodness_of_fit_ref   1.931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00038|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0693
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                7456
_reflns_number_total             13329
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic1006567_si_002_2.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        2440.1(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H56 Cl2 Cu2 F2 N6 O13 '
_cod_database_code               4316367
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu1 0.74155(4) 0.29747(4) 0.25162(3) 0.0213(1) 1.000 . Uani d ?
Cu2 0.96670(4) 0.25871(4) 0.22043(3) 0.0226(1) 1.000 . Uani d ?
Cl1 0.7148(1) 0.32314(9) -0.04141(7) 0.0331(3) 1.000 . Uani d ?
Cl2 0.41944(9) 0.28830(9) 0.49192(7) 0.0298(3) 1.000 . Uani d ?
F1 0.5941(2) 0.0766(3) 0.0770(2) 0.0454(8) 1.000 . Uani d ?
F2 0.8127(2) 0.0350(3) 0.0618(2) 0.0536(9) 1.000 . Uani d ?
O1 0.8840(2) 0.2620(3) 0.3082(2) 0.0310(8) 1.000 . Uani d ?
O2 0.8229(2) 0.2854(3) 0.1699(2) 0.0325(9) 1.000 . Uani d ?
O3 0.7938(4) 0.4222(3) 0.0108(3) 0.073(1) 1.000 . Uani d ?
O4 0.6056(4) 0.3489(5) -0.0555(4) 0.102(2) 1.000 . Uani d ?
O5 0.7181(3) 0.2368(3) -0.0028(2) 0.053(1) 1.000 . Uani d ?
O6 0.7425(4) 0.2795(4) -0.1170(3) 0.078(2) 1.000 . Uani d ?
O7 0.5377(3) 0.3289(3) 0.5281(2) 0.043(1) 1.000 . Uani d ?
O8 0.3576(3) 0.3834(3) 0.5025(2) 0.050(1) 1.000 . Uani d ?
O9 0.3793(3) 0.2136(3) 0.5312(2) 0.058(1) 1.000 . Uani d ?
O10 0.4002(3) 0.2272(3) 0.4050(2) 0.042(1) 1.000 . Uani d ?
O11 0.7388(3) 0.7183(3) -0.1037(2) 0.041(1) 1.000 . Uani d ?
O12 0.9336(4) -0.0672(5) 0.3160(4) 0.090(2) 1.000 . Uani d ?
O13 0.3123(4) -0.1202(4) 0.3220(2) 0.063(1) 1.000 . Uani d ?
N1 0.6832(3) 0.3241(3) 0.3535(2) 0.0202(8) 1.000 . Uani d ?
N2 1.1136(3) 0.2467(3) 0.2930(2) 0.0211(8) 1.000 . Uani d ?
N3 0.6167(3) 0.1370(3) 0.2144(2) 0.028(1) 1.000 . Uani d ?
N4 0.6497(3) 0.4167(3) 0.2309(2) 0.0254(9) 1.000 . Uani d ?
N5 0.9889(3) 0.0959(3) 0.1454(2) 0.0262(9) 1.000 . Uani d ?
N6 1.0616(3) 0.4001(3) 0.2182(2) 0.028(1) 1.000 . Uani d ?
C1 0.9317(3) 0.2906(3) 0.3895(2) 0.023(1) 1.000 . Uani d ?
C2 0.8787(3) 0.3510(3) 0.4498(2) 0.023(1) 1.000 . Uani d ?
C3 0.9290(3) 0.3714(3) 0.5321(2) 0.024(1) 1.000 . Uani d ?
C4 1.0325(3) 0.3400(4) 0.5602(3) 0.026(1) 1.000 . Uani d ?
C5 1.0859(3) 0.2829(4) 0.5003(3) 0.025(1) 1.000 . Uani d ?
C6 1.0367(3) 0.2570(3) 0.4161(3) 0.024(1) 1.000 . Uani d ?
C7 1.0856(4) 0.3669(4) 0.6519(3) 0.037(1) 1.000 . Uani d ?
C8 0.7714(3) 0.4014(3) 0.4276(2) 0.023(1) 1.000 . Uani d ?
C9 1.0946(3) 0.1903(4) 0.3540(3) 0.024(1) 1.000 . Uani d ?
C10 0.6514(3) 0.2113(4) 0.3631(3) 0.024(1) 1.000 . Uani d ?
C11 0.5861(3) 0.1256(3) 0.2810(3) 0.023(1) 1.000 . Uani d ?
C12 0.5035(4) 0.0382(4) 0.2748(3) 0.029(1) 1.000 . Uani d ?
C13 0.4515(4) -0.0415(4) 0.1967(3) 0.032(1) 1.000 . Uani d ?
C14 0.4826(4) -0.0299(4) 0.1281(3) 0.033(1) 1.000 . Uani d ?
C15 0.5640(4) 0.0608(4) 0.1418(3) 0.028(1) 1.000 . Uani d ?
C16 0.5811(3) 0.3819(3) 0.3409(3) 0.024(1) 1.000 . Uani d ?
C17 0.5871(3) 0.4519(4) 0.2859(2) 0.025(1) 1.000 . Uani d ?
C18 0.5275(4) 0.5431(4) 0.2866(3) 0.032(1) 1.000 . Uani d ?
C19 0.5276(4) 0.5937(4) 0.2272(3) 0.042(1) 1.000 . Uani d ?
C20 0.5892(4) 0.5569(4) 0.1697(3) 0.041(1) 1.000 . Uani d ?
C21 0.6509(4) 0.4690(4) 0.1749(3) 0.033(1) 1.000 . Uani d ?
C22 1.1749(3) 0.1750(4) 0.2365(3) 0.026(1) 1.000 . Uani d ?
C23 1.0951(3) 0.0743(4) 0.1708(3) 0.026(1) 1.000 . Uani d ?
C24 1.1279(4) -0.0302(4) 0.1352(3) 0.035(1) 1.000 . Uani d ?
C25 1.0486(4) -0.1146(4) 0.0703(3) 0.040(1) 1.000 . Uani d ?
C26 0.9407(4) -0.0939(4) 0.0441(3) 0.035(1) 1.000 . Uani d ?
C27 0.9161(4) 0.0122(4) 0.0846(3) 0.030(1) 1.000 . Uani d ?
C28 1.1806(3) 0.3639(3) 0.3350(3) 0.027(1) 1.000 . Uani d ?
C29 1.1578(3) 0.4354(4) 0.2797(3) 0.026(1) 1.000 . Uani d ?
C30 1.2285(4) 0.5369(4) 0.2933(3) 0.033(1) 1.000 . Uani d ?
C31 1.2002(4) 0.6008(4) 0.2413(3) 0.040(1) 1.000 . Uani d ?
C32 1.1024(4) 0.5630(4) 0.1779(3) 0.043(1) 1.000 . Uani d ?
C33 1.0352(4) 0.4633(4) 0.1694(3) 0.038(1) 1.000 . Uani d ?
C34 0.7303(5) 0.6283(5) -0.0708(4) 0.052(2) 1.000 . Uani d ?
C35 0.6667(6) 0.6640(6) -0.0055(4) 0.071(2) 1.000 . Uani d ?
C36 0.6140(6) 0.7653(5) -0.0207(5) 0.075(2) 1.000 . Uani d ?
C37 0.6398(5) 0.7694(6) -0.0975(4) 0.061(2) 1.000 . Uani d ?
C38 0.8452(9) -0.0858(9) 0.2414(5) 0.116(4) 1.000 . Uani d ?
C39 0.7479(6) -0.1438(8) 0.2501(5) 0.082(3) 1.000 . Uani d ?
C40 0.7560(5) -0.1018(6) 0.3401(4) 0.060(2) 1.000 . Uani d ?
C41 0.8766(6) -0.0478(6) 0.3788(4) 0.068(2) 1.000 . Uani d ?
C42 0.2054(8) -0.0957(6) 0.3291(4) 0.088(3) 1.000 . Uani d ?
C43 0.1981(6) -0.0796(7) 0.4163(5) 0.077(3) 1.000 . Uani d ?
C44 0.3033(5) -0.1118(6) 0.4547(4) 0.057(2) 1.000 . Uani d ?
C45 0.3798(6) -0.0936(6) 0.4034(4) 0.065(2) 1.000 . Uani d ?
H2 0.7969 0.2716 0.1195 0.040 1.000 . Uiso c ?
H3 0.8906 0.4089 0.5717 0.029 1.000 . Uiso c ?
H5 1.1576 0.2612 0.5175 0.030 1.000 . Uiso c ?
H7c 1.0973 0.4477 0.6790 0.045 1.000 . Uiso c ?
H7a 1.0361 0.3305 0.6746 0.045 1.000 . Uiso c ?
H7b 1.1559 0.3391 0.6593 0.045 1.000 . Uiso c ?
H8b 0.7394 0.4191 0.4736 0.028 1.000 . Uiso c ?
H8a 0.7918 0.4702 0.4171 0.028 1.000 . Uiso c ?
H9b 1.1661 0.1801 0.3832 0.029 1.000 . Uiso c ?
H9a 1.0492 0.1173 0.3242 0.029 1.000 . Uiso c ?
H10b 0.6058 0.2210 0.4012 0.029 1.000 . Uiso c ?
H10a 0.7182 0.1835 0.3834 0.029 1.000 . Uiso c ?
H12 0.4829 0.0327 0.3226 0.035 1.000 . Uiso c ?
H13 0.3954 -0.1031 0.1907 0.038 1.000 . Uiso c ?
H14 0.4488 -0.0826 0.0740 0.040 1.000 . Uiso c ?
H16b 0.5759 0.4307 0.3931 0.029 1.000 . Uiso c ?
H16a 0.5156 0.3248 0.3164 0.029 1.000 . Uiso c ?
H18 0.4872 0.5701 0.3275 0.039 1.000 . Uiso c ?
H19 0.4849 0.6545 0.2256 0.050 1.000 . Uiso c ?
H20 0.5893 0.5907 0.1280 0.048 1.000 . Uiso c ?
H21 0.6957 0.4446 0.1369 0.040 1.000 . Uiso c ?
H22b 1.2338 0.1480 0.2683 0.031 1.000 . Uiso c ?
H22a 1.2090 0.2217 0.2109 0.031 1.000 . Uiso c ?
H24 1.2025 -0.0442 0.1545 0.042 1.000 . Uiso c ?
H25 1.0697 -0.1865 0.0443 0.048 1.000 . Uiso c ?
H26 0.8856 -0.1499 0.0002 0.042 1.000 . Uiso c ?
H28b 1.2589 0.3581 0.3475 0.032 1.000 . Uiso c ?
H28a 1.1598 0.3995 0.3847 0.032 1.000 . Uiso c ?
H30 1.2954 0.5619 0.3376 0.039 1.000 . Uiso c ?
H31 1.2477 0.6700 0.2494 0.048 1.000 . Uiso c ?
H32 1.0822 0.6048 0.1409 0.051 1.000 . Uiso c ?
H33 0.9655 0.4380 0.1258 0.046 1.000 . Uiso c ?
H34a 0.6906 0.5596 -0.1131 0.062 1.000 . Uiso c ?
H34b 0.8039 0.6160 -0.0468 0.062 1.000 . Uiso c ?
H35a 0.6100 0.6034 -0.0114 0.085 1.000 . Uiso c ?
H35b 0.7169 0.6870 0.0484 0.085 1.000 . Uiso c ?
H36a 0.5344 0.7528 -0.0275 0.090 1.000 . Uiso c ?
H36b 0.6467 0.8346 0.0237 0.090 1.000 . Uiso c ?
H37a 0.6528 0.8471 -0.0957 0.073 1.000 . Uiso c ?
H37b 0.5784 0.7280 -0.1437 0.073 1.000 . Uiso c ?
H38a 0.8313 -0.0146 0.2347 0.138 1.000 . Uiso c ?
H38b 0.8674 -0.1321 0.1947 0.138 1.000 . Uiso c ?
H39a 0.6817 -0.1251 0.2203 0.097 1.000 . Uiso c ?
H39b 0.7470 -0.2244 0.2311 0.097 1.000 . Uiso c ?
H40a 0.7068 -0.0467 0.3525 0.071 1.000 . Uiso c ?
H40b 0.7379 -0.1637 0.3585 0.071 1.000 . Uiso c ?
H41a 0.9097 -0.0814 0.4184 0.082 1.000 . Uiso c ?
H41b 0.8806 0.0325 0.4050 0.082 1.000 . Uiso c ?
H42a 0.1928 -0.0274 0.3168 0.105 1.000 . Uiso c ?
H42b 0.1493 -0.1578 0.2914 0.105 1.000 . Uiso c ?
H43a 0.1933 -0.0021 0.4445 0.092 1.000 . Uiso c ?
H43b 0.1346 -0.1286 0.4164 0.092 1.000 . Uiso c ?
H44a 0.3319 -0.0636 0.5108 0.069 1.000 . Uiso c ?
H44b 0.2925 -0.1897 0.4522 0.069 1.000 . Uiso c ?
H45a 0.4358 -0.1424 0.4047 0.077 1.000 . Uiso c ?
H45b 0.4156 -0.0155 0.4240 0.077 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0 4 0.263 1.266
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 90 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 112 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 12 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 26 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 4 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 4 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 80.4(1) . . . yes
O1 Cu1 N1 91.1(1) . . . yes
O1 Cu1 N3 105.0(1) . . . yes
O1 Cu1 N4 148.0(1) . . . yes
O2 Cu1 N1 169.3(1) . . . yes
O2 Cu1 N3 109.3(1) . . . yes
O2 Cu1 N4 99.0(1) . . . yes
N1 Cu1 N3 79.0(1) . . . yes
N1 Cu1 N4 84.8(1) . . . yes
N3 Cu1 N4 105.3(1) . . . yes
O1 Cu2 O2 79.1(1) . . . yes
O1 Cu2 N2 92.2(1) . . . yes
O1 Cu2 N5 117.5(1) . . . yes
O1 Cu2 N6 123.5(1) . . . yes
O2 Cu2 N2 169.8(1) . . . yes
O2 Cu2 N5 106.3(1) . . . yes
O2 Cu2 N6 98.1(1) . . . yes
N2 Cu2 N5 82.4(1) . . . yes
N2 Cu2 N6 82.1(1) . . . yes
N5 Cu2 N6 117.3(1) . . . yes
O3 Cl1 O4 111.0(3) . . . yes
O3 Cl1 O5 109.6(2) . . . yes
O3 Cl1 O6 109.8(3) . . . yes
O4 Cl1 O5 108.1(3) . . . yes
O4 Cl1 O6 109.5(4) . . . yes
O5 Cl1 O6 108.8(3) . . . yes
O7 Cl2 O8 110.0(2) . . . yes
O7 Cl2 O9 110.0(2) . . . yes
O7 Cl2 O10 109.7(2) . . . yes
O8 Cl2 O9 108.6(2) . . . yes
O8 Cl2 O10 109.0(2) . . . yes
O9 Cl2 O10 109.6(2) . . . yes
Cu1 O1 Cu2 96.9(1) . . . yes
Cu1 O1 C1 129.2(2) . . . yes
Cu2 O1 C1 126.0(3) . . . yes
Cu1 O2 Cu2 103.5(1) . . . yes
Cu1 O2 H2 127.9 . . . no
Cu2 O2 H2 125.5 . . . no
C34 O11 C37 105.3(4) . . . yes
C38 O12 C41 104.3(6) . . . yes
C42 O13 C45 106.0(5) . . . yes
Cu1 N1 C8 109.7(2) . . . yes
Cu1 N1 C10 109.1(2) . . . yes
Cu1 N1 C16 107.3(2) . . . yes
C8 N1 C10 111.5(3) . . . yes
C8 N1 C16 109.1(3) . . . yes
C10 N1 C16 110.0(3) . . . yes
Cu2 N2 C9 111.5(2) . . . yes
Cu2 N2 C22 106.2(2) . . . yes
Cu2 N2 C28 108.6(2) . . . yes
C9 N2 C22 109.6(3) . . . yes
C9 N2 C28 111.7(3) . . . yes
C22 N2 C28 109.1(3) . . . yes
Cu1 N3 C11 110.2(3) . . . yes
Cu1 N3 C15 132.5(3) . . . yes
C11 N3 C15 117.0(4) . . . yes
Cu1 N4 C17 113.3(3) . . . yes
Cu1 N4 C21 127.5(3) . . . yes
C17 N4 C21 119.0(4) . . . yes
Cu2 N5 C23 111.1(3) . . . yes
Cu2 N5 C27 131.3(3) . . . yes
C23 N5 C27 117.4(4) . . . yes
Cu2 N6 C29 112.6(3) . . . yes
Cu2 N6 C33 128.3(3) . . . yes
C29 N6 C33 118.9(4) . . . yes
O1 C1 C2 122.2(4) . . . yes
O1 C1 C6 119.1(4) . . . yes
C2 C1 C6 118.7(4) . . . yes
C1 C2 C3 119.2(4) . . . yes
C1 C2 C8 122.4(3) . . . yes
C3 C2 C8 118.3(3) . . . yes
C2 C3 C4 123.5(4) . . . yes
C2 C3 H3 118.2 . . . no
C4 C3 H3 118.3 . . . no
C3 C4 C5 116.9(4) . . . yes
C3 C4 C7 121.3(4) . . . yes
C5 C4 C7 121.7(4) . . . yes
C4 C5 C6 121.7(4) . . . yes
C4 C5 H5 119.1 . . . no
C6 C5 H5 119.2 . . . no
C1 C6 C5 119.9(4) . . . yes
C1 C6 C9 120.4(4) . . . yes
C5 C6 C9 119.7(4) . . . yes
C4 C7 H7c 109.4 . . . no
C4 C7 H7a 109.3 . . . no
C4 C7 H7b 109.5 . . . no
H7c C7 H7a 109.5 . . . no
H7c C7 H7b 109.7 . . . no
H7a C7 H7b 109.5 . . . no
N1 C8 C2 114.7(3) . . . yes
N1 C8 H8b 108.2 . . . no
N1 C8 H8a 108.2 . . . no
C2 C8 H8b 108.2 . . . no
C2 C8 H8a 108.1 . . . no
H8b C8 H8a 109.4 . . . no
N2 C9 C6 114.3(3) . . . yes
N2 C9 H9b 108.3 . . . no
N2 C9 H9a 108.3 . . . no
C6 C9 H9b 108.2 . . . no
C6 C9 H9a 108.2 . . . no
H9b C9 H9a 109.4 . . . no
N1 C10 C11 110.3(3) . . . yes
N1 C10 H10b 109.3 . . . no
N1 C10 H10a 109.3 . . . no
C11 C10 H10b 109.3 . . . no
C11 C10 H10a 109.3 . . . no
H10b C10 H10a 109.5 . . . no
N3 C11 C10 115.4(3) . . . yes
N3 C11 C12 122.4(4) . . . yes
C10 C11 C12 122.1(4) . . . yes
C11 C12 C13 118.5(4) . . . yes
C11 C12 H12 120.7 . . . no
C13 C12 H12 120.8 . . . no
C12 C13 C14 119.3(4) . . . yes
C12 C13 H13 120.3 . . . no
C14 C13 H13 120.5 . . . no
C13 C14 C15 117.0(4) . . . yes
C13 C14 H14 121.5 . . . no
C15 C14 H14 121.5 . . . no
F1 C15 N3 115.4(4) . . . yes
F1 C15 C14 118.8(4) . . . yes
N3 C15 C14 125.8(4) . . . yes
N1 C16 C17 111.6(3) . . . yes
N1 C16 H16b 109.0 . . . no
N1 C16 H16a 108.9 . . . no
C17 C16 H16b 109.0 . . . no
C17 C16 H16a 108.9 . . . no
H16b C16 H16a 109.4 . . . no
N4 C17 C16 115.7(3) . . . yes
N4 C17 C18 121.2(4) . . . yes
C16 C17 C18 123.0(4) . . . yes
C17 C18 C19 118.7(4) . . . yes
C17 C18 H18 120.6 . . . no
C19 C18 H18 120.6 . . . no
C18 C19 C20 120.4(4) . . . yes
C18 C19 H19 119.7 . . . no
C20 C19 H19 119.8 . . . no
C19 C20 C21 117.8(4) . . . yes
C19 C20 H20 121.2 . . . no
C21 C20 H20 121.0 . . . no
N4 C21 C20 122.7(4) . . . yes
N4 C21 H21 118.6 . . . no
C20 C21 H21 118.7 . . . no
N2 C22 C23 110.9(3) . . . yes
N2 C22 H22b 109.1 . . . no
N2 C22 H22a 109.0 . . . no
C23 C22 H22b 109.9 . . . no
C23 C22 H22a 109.6 . . . no
H22b C22 H22a 108.3 . . . no
N5 C23 C22 114.6(4) . . . yes
N5 C23 C24 121.9(4) . . . yes
C22 C23 C24 123.4(4) . . . yes
C23 C24 C25 118.4(4) . . . yes
C23 C24 H24 120.7 . . . no
C25 C24 H24 120.8 . . . no
C24 C25 C26 120.2(4) . . . yes
C24 C25 H25 119.9 . . . no
C26 C25 H25 119.9 . . . no
C25 C26 C27 116.8(4) . . . yes
C25 C26 H26 121.6 . . . no
C27 C26 H26 121.6 . . . no
F2 C27 N5 116.1(4) . . . yes
F2 C27 C26 118.6(4) . . . yes
N5 C27 C26 125.3(4) . . . yes
N2 C28 C29 110.1(3) . . . yes
N2 C28 H28b 109.3 . . . no
N2 C28 H28a 109.3 . . . no
C29 C28 H28b 109.3 . . . no
C29 C28 H28a 109.3 . . . no
H28b C28 H28a 109.6 . . . no
N6 C29 C28 116.6(4) . . . yes
N6 C29 C30 121.1(4) . . . yes
C28 C29 C30 122.2(4) . . . yes
C29 C30 C31 119.2(4) . . . yes
C29 C30 H30 120.4 . . . no
C31 C30 H30 120.4 . . . no
C30 C31 C32 119.2(4) . . . yes
C30 C31 H31 120.3 . . . no
C32 C31 H31 120.4 . . . no
C31 C32 C33 118.4(4) . . . yes
C31 C32 H32 120.5 . . . no
C33 C32 H32 121.1 . . . no
N6 C33 C32 123.2(4) . . . yes
N6 C33 H33 118.5 . . . no
C32 C33 H33 118.3 . . . no
O11 C34 C35 107.4(5) . . . yes
O11 C34 H34a 110.2 . . . no
O11 C34 H34b 109.9 . . . no
C35 C34 H34a 110.0 . . . no
C35 C34 H34b 109.9 . . . no
H34a C34 H34b 109.5 . . . no
C34 C35 C36 104.1(5) . . . yes
C34 C35 H35a 111.0 . . . no
C34 C35 H35b 110.8 . . . no
C36 C35 H35a 110.8 . . . no
C36 C35 H35b 110.5 . . . no
H35a C35 H35b 109.6 . . . no
C35 C36 C37 104.1(5) . . . yes
C35 C36 H36a 110.8 . . . no
C35 C36 H36b 111.0 . . . no
C37 C36 H36a 110.7 . . . no
C37 C36 H36b 110.8 . . . no
H36a C36 H36b 109.4 . . . no
O11 C37 C36 107.3(5) . . . yes
O11 C37 H37a 110.1 . . . no
O11 C37 H37b 110.1 . . . no
C36 C37 H37a 109.9 . . . no
C36 C37 H37b 110.0 . . . no
H37a C37 H37b 109.4 . . . no
O12 C38 C39 106.8(6) . . . yes
O12 C38 H38a 110.2 . . . no
O12 C38 H38b 109.6 . . . no
C39 C38 H38a 110.6 . . . no
C39 C38 H38b 110.0 . . . no
H38a C38 H38b 109.6 . . . no
C38 C39 C40 105.1(7) . . . yes
C38 C39 H39a 110.2 . . . no
C38 C39 H39b 110.7 . . . no
C40 C39 H39a 110.4 . . . no
C40 C39 H39b 110.4 . . . no
H39a C39 H39b 109.8 . . . no
C39 C40 C41 104.1(6) . . . yes
C39 C40 H40a 110.7 . . . no
C39 C40 H40b 110.8 . . . no
C41 C40 H40a 110.8 . . . no
C41 C40 H40b 110.9 . . . no
H40a C40 H40b 109.6 . . . no
O12 C41 C40 108.1(5) . . . yes
O12 C41 H41a 110.0 . . . no
O12 C41 H41b 109.9 . . . no
C40 C41 H41a 109.6 . . . no
C40 C41 H41b 109.6 . . . no
H41a C41 H41b 109.7 . . . no
O13 C42 C43 109.3(6) . . . yes
O13 C42 H42a 109.7 . . . no
O13 C42 H42b 109.5 . . . no
C43 C42 H42a 109.6 . . . no
C43 C42 H42b 109.5 . . . no
H42a C42 H42b 109.3 . . . no
C42 C43 C44 104.1(6) . . . yes
C42 C43 H43a 110.9 . . . no
C42 C43 H43b 110.9 . . . no
C44 C43 H43a 110.7 . . . no
C44 C43 H43b 110.5 . . . no
H43a C43 H43b 109.6 . . . no
C43 C44 C45 102.7(5) . . . yes
C43 C44 H44a 110.9 . . . no
C43 C44 H44b 111.1 . . . no
C45 C44 H44a 111.3 . . . no
C45 C44 H44b 111.2 . . . no
H44a C44 H44b 109.5 . . . no
O13 C45 C44 107.2(5) . . . yes
O13 C45 H45a 110.3 . . . no
O13 C45 H45b 110.1 . . . no
C44 C45 H45a 110.0 . . . no
C44 C45 H45b 109.9 . . . no
H45a C45 H45b 109.4 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.959(3) . . yes
Cu1 O2 1.900(3) . . yes
Cu1 N1 2.018(3) . . yes
Cu1 N3 2.238(4) . . yes
Cu1 N4 1.992(3) . . yes
Cu2 O1 2.019(3) . . yes
Cu2 O2 1.890(3) . . yes
Cu2 N2 2.006(3) . . yes
Cu2 N5 2.115(3) . . yes
Cu2 N6 2.042(3) . . yes
Cl1 O3 1.420(4) . . yes
Cl1 O4 1.385(4) . . yes
Cl1 O5 1.428(3) . . yes
Cl1 O6 1.400(4) . . yes
Cl2 O7 1.429(3) . . yes
Cl2 O8 1.433(3) . . yes
Cl2 O9 1.430(4) . . yes
Cl2 O10 1.437(3) . . yes
F1 C15 1.334(5) . . yes
F2 C27 1.319(5) . . yes
O1 C1 1.339(5) . . yes
O2 H2 0.83 . . no
O11 C34 1.410(6) . . yes
O11 C37 1.420(7) . . yes
O12 C38 1.45(1) . . yes
O12 C41 1.403(8) . . yes
O13 C42 1.391(9) . . yes
O13 C45 1.408(7) . . yes
N1 C8 1.493(5) . . yes
N1 C10 1.488(5) . . yes
N1 C16 1.494(5) . . yes
N2 C9 1.494(5) . . yes
N2 C22 1.493(5) . . yes
N2 C28 1.487(5) . . yes
N3 C11 1.348(5) . . yes
N3 C15 1.317(5) . . yes
N4 C17 1.354(5) . . yes
N4 C21 1.336(5) . . yes
N5 C23 1.352(5) . . yes
N5 C27 1.330(5) . . yes
N6 C29 1.346(5) . . yes
N6 C33 1.332(6) . . yes
C1 C2 1.411(5) . . yes
C1 C6 1.406(5) . . yes
C2 C3 1.376(5) . . yes
C2 C8 1.522(5) . . yes
C3 C4 1.384(5) . . yes
C3 H3 0.95 . . no
C4 C5 1.398(6) . . yes
C4 C7 1.517(6) . . yes
C5 C6 1.393(6) . . yes
C5 H5 0.95 . . no
C6 C9 1.502(5) . . yes
C7 H7c 0.95 . . no
C7 H7a 0.95 . . no
C7 H7b 0.95 . . no
C8 H8b 0.95 . . no
C8 H8a 0.95 . . no
C9 H9b 0.95 . . no
C9 H9a 0.95 . . no
C10 C11 1.505(5) . . yes
C10 H10b 0.95 . . no
C10 H10a 0.95 . . no
C11 C12 1.384(5) . . yes
C12 C13 1.395(6) . . yes
C12 H12 0.95 . . no
C13 C14 1.385(6) . . yes
C13 H13 0.95 . . no
C14 C15 1.368(6) . . yes
C14 H14 0.95 . . no
C16 C17 1.491(6) . . yes
C16 H16b 0.95 . . no
C16 H16a 0.95 . . no
C17 C18 1.388(6) . . yes
C18 C19 1.372(7) . . yes
C18 H18 0.95 . . no
C19 C20 1.382(7) . . yes
C19 H19 0.95 . . no
C20 C21 1.383(6) . . yes
C20 H20 0.95 . . no
C21 H21 0.95 . . no
C22 C23 1.507(6) . . yes
C22 H22b 0.96 . . no
C22 H22a 0.96 . . no
C23 C24 1.384(6) . . yes
C24 C25 1.399(7) . . yes
C24 H24 0.95 . . no
C25 C26 1.371(6) . . yes
C25 H25 0.95 . . no
C26 C27 1.378(6) . . yes
C26 H26 0.95 . . no
C28 C29 1.499(6) . . yes
C28 H28b 0.95 . . no
C28 H28a 0.95 . . no
C29 C30 1.394(6) . . yes
C30 C31 1.386(7) . . yes
C30 H30 0.95 . . no
C31 C32 1.378(7) . . yes
C31 H31 0.95 . . no
C32 C33 1.378(6) . . yes
C32 H32 0.95 . . no
C33 H33 0.97 . . no
C34 C35 1.503(8) . . yes
C34 H34a 0.95 . . no
C34 H34b 0.95 . . no
C35 C36 1.52(1) . . yes
C35 H35a 0.95 . . no
C35 H35b 0.95 . . no
C36 C37 1.468(9) . . yes
C36 H36a 0.95 . . no
C36 H36b 0.95 . . no
C37 H37a 0.95 . . no
C37 H37b 0.95 . . no
C38 C39 1.41(1) . . yes
C38 H38a 0.95 . . no
C38 H38b 0.95 . . no
C39 C40 1.483(9) . . yes
C39 H39a 0.95 . . no
C39 H39b 0.95 . . no
C40 C41 1.489(9) . . yes
C40 H40a 0.95 . . no
C40 H40b 0.95 . . no
C41 H41a 0.95 . . no
C41 H41b 0.95 . . no
C42 C43 1.51(1) . . yes
C42 H42a 0.95 . . no
C42 H42b 0.95 . . no
C43 C44 1.460(9) . . yes
C43 H43a 0.95 . . no
C43 H43b 0.95 . . no
C44 C45 1.487(8) . . yes
C44 H44a 0.95 . . no
C44 H44b 0.95 . . no
C45 H45a 0.95 . . no
C45 H45b 0.95 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F1 F1 3.106(5) . 2_655 no
F1 O5 3.226(4) . . no
F2 O5 3.231(5) . . no
O2 O5 2.872(4) . . no
O4 C20 3.286(7) . 2_665 no
O5 C14 3.260(5) . 2_655 no
O6 C31 3.157(6) . 2_765 no
O6 C32 3.190(6) . 2_765 no
O8 C28 3.173(5) . 1_455 no
O8 C16 3.226(5) . 2_666 no
O8 C8 3.251(5) . 2_666 no
O10 C12 3.279(5) . . no
O10 C10 3.328(5) . . no
O11 C26 3.291(6) . 1_565 no
Cu1 Cu2 2.9758(7) . . no
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
O2 H2 O5 0.83 2.05 2.871(4) 174.7 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
