#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:39:31 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171226 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036692.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_7036692
loop_
_publ_author_name
'Fedin, Matvey V.'
'Veber, Sergey L.'
'Bagryanskaya, Elena G.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
_publ_section_title
;
 Spatial distribution of phases during gradual magnetostructural
 transitions in copper(ii)-nitroxide based molecular magnets.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18823
_journal_page_last               18830
_journal_paper_doi               10.1039/c5dt03441h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C23 H23 Cu F12 N4 O6'
_chemical_formula_weight         742.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-12 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.8858(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.5685(16)
_cell_length_b                   9.6211(5)
_cell_length_c                   25.8714(13)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      67.37
_cell_measurement_theta_min      3.59
_cell_volume                     6164.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33221
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.464
_diffrn_reflns_theta_min         3.589
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.000003(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²+3.5651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5191
_reflns_number_total             5513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03441h2.cif
_cod_data_source_block           225
_cod_depositor_comments
'Adding full bibliography for 7036688--7036694.cif.'
_cod_database_code               7036692
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 1.0000 0.0000 0.04304(12) Uani 1 2 d S . P . .
O1 O 0.03956(5) 0.84756(13) -0.00623(7) 0.0562(3) Uani 1 1 d . . . . .
C1 C 0.07551(13) 0.6299(3) 0.00025(18) 0.0866(8) Uani 1 1 d . . . . .
F1 F 0.0765(4) 0.5023(8) 0.0177(5) 0.106(3) Uani 0.5 1 d . . P A 1
F2 F 0.0381(3) 0.6157(7) -0.0676(3) 0.129(3) Uani 0.5 1 d . . P A 1
F3 F 0.1173(3) 0.6659(6) 0.0078(5) 0.118(3) Uani 0.5 1 d . . P A 1
F1A F 0.0671(4) 0.5030(8) 0.0048(5) 0.106(3) Uani 0.5 1 d . . P A 2
F2A F 0.0730(5) 0.6610(7) -0.0452(5) 0.153(3) Uani 0.5 1 d . . P A 2
F3A F 0.1339(3) 0.6378(8) 0.0514(4) 0.146(3) Uani 0.5 1 d . . P A 2
C2 C 0.05130(8) 0.7331(2) 0.02192(11) 0.0588(5) Uani 1 1 d . . . . .
C3 C 0.04502(9) 0.6908(2) 0.06814(12) 0.0682(5) Uani 1 1 d . . . . .
H3A H 0.0554 0.6001 0.0846 0.082 Uiso 1 1 calc R U . . .
C4 C 0.02402(8) 0.7774(2) 0.09102(10) 0.0613(5) Uani 1 1 d . . . . .
C5 C 0.01683(13) 0.7197(3) 0.14049(14) 0.0867(7) Uani 1 1 d . . . . .
F4 F 0.0447(7) 0.6097(15) 0.1685(7) 0.163(6) Uani 0.5 1 d . . P B 1
F5 F 0.0334(6) 0.8233(14) 0.1862(6) 0.120(3) Uani 0.5 1 d . . P B 1
F6 F -0.0330(5) 0.6918(12) 0.1125(6) 0.106(3) Uani 0.5 1 d . . P B 1
F4A F 0.0399(7) 0.7806(15) 0.1914(6) 0.154(5) Uani 0.5 1 d . . P B 2
F5A F -0.0363(5) 0.7185(14) 0.1191(6) 0.136(5) Uani 0.5 1 d . . P B 2
F6A F 0.0333(7) 0.5908(13) 0.1575(7) 0.131(4) Uani 0.5 1 d . . P B 2
O2 O 0.00884(5) 0.90088(15) 0.07585(7) 0.0610(3) Uani 1 1 d . . . . .
Cu2 Cu 0.2500 0.7500 0.0000 0.04724(12) Uani 1 2 d S . P . .
O3 O 0.25734(5) 0.90784(12) -0.04259(6) 0.0500(3) Uani 1 1 d . . . . .
C6 C 0.28028(16) 1.1293(3) -0.05733(14) 0.0902(9) Uani 1 1 d . . . . .
F7 F 0.33753(14) 1.1659(3) -0.0337(2) 0.0875(9) Uani 0.5 1 d . . P C 1
F8 F 0.2691(3) 1.2409(6) -0.0445(3) 0.102(2) Uani 0.5 1 d . . P C 1
F9 F 0.2632(4) 1.0894(6) -0.1107(2) 0.153(4) Uani 0.5 1 d . . P C 1
F7A F 0.2843(4) 1.2506(6) -0.0356(4) 0.147(4) Uani 0.5 1 d . . P C 2
F8A F 0.2200(2) 1.1462(5) -0.1074(3) 0.1287(16) Uani 0.5 1 d . . P C 2
F9A F 0.2945(4) 1.1163(6) -0.0896(5) 0.154(3) Uani 0.5 1 d . . P C 2
C7 C 0.28697(10) 1.01007(19) -0.01371(10) 0.0580(5) Uani 1 1 d . . . . .
C8 C 0.32354(11) 1.0296(2) 0.05123(11) 0.0735(6) Uani 1 1 d . . . . .
H8A H 0.3435 1.1126 0.0660 0.088 Uiso 1 1 calc R U . . .
C9 C 0.33192(8) 0.9323(2) 0.09523(10) 0.0575(5) Uani 1 1 d . . . . .
C10 C 0.37358(13) 0.9639(3) 0.16656(13) 0.0867(8) Uani 1 1 d . . . . .
F10 F 0.3486(5) 1.0016(16) 0.1908(5) 0.178(6) Uani 0.5 1 d . . P D 1
F11 F 0.4026(4) 0.8519(8) 0.1990(3) 0.135(4) Uani 0.5 1 d . . P D 1
F12 F 0.4099(3) 1.0509(9) 0.1804(3) 0.113(2) Uani 0.5 1 d . . P D 1
F10A F 0.3591(5) 0.9279(14) 0.1996(4) 0.149(5) Uani 0.5 1 d . . P D 2
F11A F 0.4173(3) 0.9099(18) 0.1862(5) 0.200(5) Uani 0.5 1 d . . P D 2
F12A F 0.3834(4) 1.1021(7) 0.1752(3) 0.151(4) Uani 0.5 1 d . . P D 2
O4 O 0.30912(5) 0.81743(13) 0.08498(6) 0.0540(3) Uani 1 1 d . . . . .
O1R O 0.07189(5) 1.13814(14) 0.05426(6) 0.0552(3) Uani 1 1 d . . . . .
N1R N 0.11722(6) 1.11057(16) 0.10875(7) 0.0514(3) Uani 1 1 d . . . . .
C3R C 0.13115(9) 1.1725(2) 0.17004(9) 0.0577(5) Uani 1 1 d . . . . .
C4R C 0.14572(11) 1.3241(2) 0.16961(12) 0.0706(6) Uani 1 1 d . . . . .
H4RA H 0.1551 1.3695 0.2084 0.106 Uiso 1 1 calc R U . . .
H4RB H 0.1762 1.3281 0.1673 0.106 Uiso 1 1 calc R U . . .
H4RC H 0.1151 1.3711 0.1329 0.106 Uiso 1 1 calc R U . . .
C5R C 0.08300(10) 1.1625(3) 0.17312(11) 0.0726(6) Uani 1 1 d . . . . .
H5RA H 0.0925 1.2027 0.2128 0.109 Uiso 1 1 calc R U . . .
H5RB H 0.0527 1.2128 0.1375 0.109 Uiso 1 1 calc R U . . .
H5RC H 0.0732 1.0657 0.1710 0.109 Uiso 1 1 calc R U . . .
C6R C 0.18018(9) 1.0806(2) 0.21829(10) 0.0611(5) Uani 1 1 d . . . . .
C7R C 0.16457(12) 0.9424(3) 0.23276(12) 0.0771(6) Uani 1 1 d . . . . .
H7RA H 0.1513 0.9596 0.2582 0.116 Uiso 1 1 calc R U . . .
H7RB H 0.1366 0.8978 0.1931 0.116 Uiso 1 1 calc R U . . .
H7RC H 0.1960 0.8824 0.2561 0.116 Uiso 1 1 calc R U . . .
C8R C 0.22469(11) 1.1529(3) 0.27976(11) 0.0811(7) Uani 1 1 d . . . . .
H8RA H 0.2114 1.1761 0.3047 0.122 Uiso 1 1 calc R U . . .
H8RB H 0.2555 1.0913 0.3042 0.122 Uiso 1 1 calc R U . . .
H8RC H 0.2354 1.2372 0.2694 0.122 Uiso 1 1 calc R U . . .
N9R N 0.20009(7) 1.04395(18) 0.17902(8) 0.0600(4) Uani 1 1 d . . . . .
O10R O 0.24708(7) 0.99502(18) 0.20334(9) 0.0809(5) Uani 1 1 d . . . . .
C11R C 0.15984(8) 1.05083(19) 0.11605(9) 0.0518(4) Uani 1 1 d . . . . .
C12R C 0.16250(8) 1.00094(17) 0.06569(10) 0.0494(4) Uani 1 1 d . . . . .
C13R C 0.20312(8) 0.9211(2) 0.06992(10) 0.0556(4) Uani 1 1 d . . . . .
H13A H 0.2347 0.8908 0.1085 0.067 Uiso 1 1 calc R U . . .
N14R N 0.19134(7) 0.89412(17) 0.01320(8) 0.0575(4) Uani 1 1 d . . . . .
N15R N 0.14281(8) 0.9565(2) -0.02825(9) 0.0622(4) Uani 1 1 d . . . . .
C16A C 0.1244(5) 0.9749(13) -0.0934(5) 0.047(2) Uani 0.4 1 d . . P E 1
H16A H 0.1498 0.9321 -0.1000 0.057 Uiso 0.4 1 calc R U P E 1
H16B H 0.1214 1.0740 -0.1037 0.057 Uiso 0.4 1 calc R U P E 1
C17A C 0.0672(3) 0.9022(11) -0.1371(3) 0.086(3) Uani 0.4 1 d . . P E 1
H17A H 0.0712 0.8026 -0.1274 0.104 Uiso 0.4 1 calc R U P E 1
H17B H 0.0432 0.9410 -0.1274 0.104 Uiso 0.4 1 calc R U P E 1
C18A C 0.0420(4) 0.9221(13) -0.2072(3) 0.114(3) Uani 0.4 1 d . . P E 1
H18A H 0.0072 0.8762 -0.2323 0.170 Uiso 0.4 1 calc R U P E 1
H18B H 0.0374 1.0206 -0.2171 0.170 Uiso 0.4 1 calc R U P E 1
H18C H 0.0654 0.8822 -0.2172 0.170 Uiso 0.4 1 calc R U P E 1
C16B C 0.1033(7) 0.9068(15) -0.1034(7) 0.068(4) Uani 0.4 1 d . . P E 2
H16C H 0.1044 0.8056 -0.1064 0.082 Uiso 0.4 1 calc R U P E 2
H16D H 0.0659 0.9347 -0.1225 0.082 Uiso 0.4 1 calc R U P E 2
C17B C 0.1239(3) 0.9769(7) -0.1376(3) 0.0745(15) Uani 0.4 1 d . . P E 2
H17C H 0.1606 0.9435 -0.1194 0.089 Uiso 0.4 1 calc R U P E 2
H17D H 0.1010 0.9497 -0.1827 0.089 Uiso 0.4 1 calc R U P E 2
C18B C 0.1249(4) 1.1267(9) -0.1334(5) 0.108(3) Uani 0.4 1 d . . P E 2
H18D H 0.1385 1.1653 -0.1561 0.163 Uiso 0.4 1 calc R U P E 2
H18E H 0.0886 1.1609 -0.1523 0.163 Uiso 0.4 1 calc R U P E 2
H18F H 0.1483 1.1546 -0.0890 0.163 Uiso 0.4 1 calc R U P E 2
C16C C 0.1132(12) 0.947(3) -0.0939(17) 0.066(11) Uani 0.2 1 d . . P E 3
H16X H 0.1288 0.8751 -0.1053 0.079 Uiso 0.2 1 calc R U P E 3
H16E H 0.0760 0.9201 -0.1114 0.079 Uiso 0.2 1 calc R U P E 3
C17C C 0.113(2) 1.050(3) -0.1160(12) 0.26(3) Uani 0.2 1 d . . P E 3
H17E H 0.1501 1.0835 -0.0921 0.315 Uiso 0.2 1 calc R U P E 3
H17R H 0.0928 1.1173 -0.1085 0.315 Uiso 0.2 1 calc R U P E 3
C18C C 0.0884(15) 1.058(3) -0.1892(9) 0.208(18) Uani 0.2 1 d . . P E 3
H18Y H 0.0912 1.1526 -0.2001 0.311 Uiso 0.2 1 calc R U P E 3
H18R H 0.1084 0.9962 -0.1979 0.311 Uiso 0.2 1 calc R U P E 3
H18U H 0.0508 1.0302 -0.2144 0.311 Uiso 0.2 1 calc R U P E 3
C19R C 0.12476(8) 1.0206(2) 0.00122(10) 0.0558(5) Uani 1 1 d . . . . .
H19A H 0.0922 1.0703 -0.0183 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O1 Cu1 O1 180.0 5_575 .
O1 Cu1 O2 90.62(6) 5_575 .
O1 Cu1 O2 89.38(6) . .
O1 Cu1 O2 89.38(6) 5_575 5_575
O1 Cu1 O2 90.62(6) . 5_575
O2 Cu1 O2 180.0 . 5_575
O1 Cu1 O1R 86.00(5) 5_575 .
O1 Cu1 O1R 94.00(5) . .
O2 Cu1 O1R 98.43(5) . .
O2 Cu1 O1R 81.58(5) 5_575 .
O1 Cu1 O1R 94.00(5) 5_575 5_575
O1 Cu1 O1R 86.00(5) . 5_575
O2 Cu1 O1R 81.57(5) . 5_575
O2 Cu1 O1R 98.42(5) 5_575 5_575
O1R Cu1 O1R 180.0 . 5_575
C2 O1 Cu1 126.08(14) . .
F2A C1 F1A 116.2(7) . .
F3 C1 F1 113.6(6) . .
F3 C1 F2 103.5(6) . .
F1 C1 F2 100.1(6) . .
F2A C1 F3A 102.8(6) . .
F1A C1 F3A 99.8(6) . .
F2A C1 C2 116.2(4) . .
F3 C1 C2 116.3(4) . .
F1A C1 C2 115.1(5) . .
F1 C1 C2 113.8(6) . .
F2 C1 C2 107.5(4) . .
F3A C1 C2 103.2(4) . .
O1 C2 C3 128.8(2) . .
O1 C2 C1 113.2(2) . .
C3 C2 C1 118.0(2) . .
C2 C3 C4 122.0(2) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
O2 C4 C3 128.2(2) . .
O2 C4 C5 113.5(2) . .
C3 C4 C5 118.2(2) . .
F6 C5 F4 108.9(10) . .
F4A C5 F6A 103.1(10) . .
F4A C5 F5A 103.8(10) . .
F6A C5 F5A 104.9(9) . .
F6 C5 F5 110.6(8) . .
F4 C5 F5 108.6(10) . .
F4A C5 C4 117.0(7) . .
F6 C5 C4 108.2(6) . .
F4 C5 C4 113.5(8) . .
F6A C5 C4 114.1(8) . .
F5A C5 C4 112.6(6) . .
F5 C5 C4 107.0(5) . .
C4 O2 Cu1 123.89(14) . .
O3 Cu2 O3 180.0 7_565 .
O3 Cu2 O4 87.72(5) 7_565 .
O3 Cu2 O4 92.28(5) . .
O3 Cu2 O4 92.28(5) 7_565 7_565
O3 Cu2 O4 87.72(5) . 7_565
O4 Cu2 O4 180.0 . 7_565
O3 Cu2 N14R 88.52(5) 7_565 7_565
O3 Cu2 N14R 91.48(5) . 7_565
O4 Cu2 N14R 94.28(6) . 7_565
O4 Cu2 N14R 85.72(6) 7_565 7_565
O3 Cu2 N14R 91.48(5) 7_565 .
O3 Cu2 N14R 88.52(5) . .
O4 Cu2 N14R 85.72(6) . .
O4 Cu2 N14R 94.28(6) 7_565 .
N14R Cu2 N14R 180.0 7_565 .
C7 O3 Cu2 123.76(12) . .
F9 C6 F8 125.4(6) . .
F9A C6 F7A 116.2(6) . .
F9A C6 F8A 100.3(5) . .
F7A C6 F8A 92.0(5) . .
F9 C6 F7 99.0(5) . .
F8 C6 F7 97.2(4) . .
F9A C6 C7 120.4(4) . .
F9 C6 C7 112.4(3) . .
F8 C6 C7 113.1(3) . .
F7A C6 C7 115.1(4) . .
F8A C6 C7 106.2(3) . .
F7 C6 C7 104.5(3) . .
O3 C7 C8 128.51(18) . .
O3 C7 C6 114.3(2) . .
C8 C7 C6 117.15(19) . .
C9 C8 C7 122.61(19) . .
C9 C8 H8A 118.7 . .
C7 C8 H8A 118.7 . .
O4 C9 C8 128.01(19) . .
O4 C9 C10 113.33(19) . .
C8 C9 C10 118.7(2) . .
F10A C10 F11A 110.1(8) . .
F12 C10 F10 110.3(7) . .
F12 C10 F11 101.9(5) . .
F10 C10 F11 106.7(7) . .
F10A C10 F12A 107.5(7) . .
F11A C10 F12A 105.3(7) . .
F10A C10 C9 113.5(5) . .
F11A C10 C9 110.2(5) . .
F12 C10 C9 116.3(3) . .
F10 C10 C9 109.2(5) . .
F11 C10 C9 111.9(4) . .
F12A C10 C9 109.9(4) . .
C9 O4 Cu2 124.21(13) . .
N1R O1R Cu1 126.41(11) . .
O1R N1R C11R 125.06(15) . .
O1R N1R C3R 121.76(15) . .
C11R N1R C3R 111.87(16) . .
N1R C3R C5R 110.21(17) . .
N1R C3R C4R 105.92(16) . .
C5R C3R C4R 110.82(19) . .
N1R C3R C6R 99.57(15) . .
C5R C3R C6R 115.52(18) . .
C4R C3R C6R 113.77(18) . .
C3R C4R H4RA 109.5 . .
C3R C4R H4RB 109.5 . .
H4RA C4R H4RB 109.5 . .
C3R C4R H4RC 109.5 . .
H4RA C4R H4RC 109.5 . .
H4RB C4R H4RC 109.5 . .
C3R C5R H5RA 109.5 . .
C3R C5R H5RB 109.5 . .
H5RA C5R H5RB 109.5 . .
C3R C5R H5RC 109.5 . .
H5RA C5R H5RC 109.5 . .
H5RB C5R H5RC 109.5 . .
N9R C6R C8R 110.2(2) . .
N9R C6R C7R 105.66(17) . .
C8R C6R C7R 110.88(19) . .
N9R C6R C3R 99.99(15) . .
C8R C6R C3R 115.52(18) . .
C7R C6R C3R 113.58(19) . .
C6R C7R H7RA 109.5 . .
C6R C7R H7RB 109.5 . .
H7RA C7R H7RB 109.5 . .
C6R C7R H7RC 109.5 . .
H7RA C7R H7RC 109.5 . .
H7RB C7R H7RC 109.5 . .
C6R C8R H8RA 109.5 . .
C6R C8R H8RB 109.5 . .
H8RA C8R H8RB 109.5 . .
C6R C8R H8RC 109.5 . .
H8RA C8R H8RC 109.5 . .
H8RB C8R H8RC 109.5 . .
O10R N9R C11R 125.51(18) . .
O10R N9R C6R 122.68(17) . .
C11R N9R C6R 111.17(16) . .
N1R C11R N9R 108.43(16) . .
N1R C11R C12R 125.93(18) . .
N9R C11R C12R 125.64(17) . .
C19R C12R C13R 104.12(17) . .
C19R C12R C11R 126.95(17) . .
C13R C12R C11R 128.93(18) . .
N14R C13R C12R 111.62(18) . .
N14R C13R H13A 124.2 . .
C12R C13R H13A 124.2 . .
C13R N14R N15R 104.57(15) . .
C13R N14R Cu2 121.62(13) . .
N15R N14R Cu2 133.75(13) . .
C19R N15R N14R 112.42(18) . .
C19R N15R C16C 122.9(12) . .
N14R N15R C16C 124.6(12) . .
C19R N15R C16A 127.3(6) . .
N14R N15R C16A 118.3(5) . .
C19R N15R C16B 123.3(6) . .
N14R N15R C16B 120.6(6) . .
N15R C16A C17A 107.0(7) . .
N15R C16A H16A 110.3 . .
C17A C16A H16A 110.3 . .
N15R C16A H16B 110.3 . .
C17A C16A H16B 110.3 . .
H16A C16A H16B 108.6 . .
C18A C17A C16A 112.0(7) . .
C18A C17A H17A 109.2 . .
C16A C17A H17A 109.2 . .
C18A C17A H17B 109.2 . .
C16A C17A H17B 109.2 . .
H17A C17A H17B 107.9 . .
C17A C18A H18A 109.5 . .
C17A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C17B C16B N15R 106.9(10) . .
C17B C16B H16C 110.3 . .
N15R C16B H16C 110.3 . .
C17B C16B H16D 110.3 . .
N15R C16B H16D 110.3 . .
H16C C16B H16D 108.6 . .
C18B C17B C16B 113.4(8) . .
C18B C17B H17C 108.9 . .
C16B C17B H17C 108.9 . .
C18B C17B H17D 108.9 . .
C16B C17B H17D 108.9 . .
H17C C17B H17D 107.7 . .
C17B C18B H18D 109.5 . .
C17B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C17C C16C N15R 112(3) . .
C17C C16C H16X 109.3 . .
N15R C16C H16X 109.3 . .
C17C C16C H16E 109.3 . .
N15R C16C H16E 109.3 . .
H16X C16C H16E 108.0 . .
C16C C17C C18C 120(3) . .
C16C C17C H17E 107.3 . .
C18C C17C H17E 107.3 . .
C16C C17C H17R 107.3 . .
C18C C17C H17R 107.3 . .
H17E C17C H17R 106.9 . .
C17C C18C H18Y 109.5 . .
C17C C18C H18R 109.5 . .
H18Y C18C H18R 109.5 . .
C17C C18C H18U 109.5 . .
H18Y C18C H18U 109.5 . .
H18R C18C H18U 109.5 . .
N15R C19R C12R 107.28(17) . .
N15R C19R H19A 126.4 . .
C12R C19R H19A 126.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9667(13) 5_575
Cu1 O1 1.9668(13) .
Cu1 O2 2.0522(15) .
Cu1 O2 2.0522(15) 5_575
Cu1 O1R 2.2248(14) .
Cu1 O1R 2.2249(14) 5_575
O1 C2 1.251(2) .
C1 F2A 1.171(7) .
C1 F3 1.223(6) .
C1 F1A 1.268(8) .
C1 F1 1.303(8) .
C1 F2 1.433(7) .
C1 F3A 1.474(8) .
C1 C2 1.528(3) .
C2 C3 1.379(3) .
C3 C4 1.379(3) .
C3 H3A 0.9400 .
C4 O2 1.252(3) .
C4 C5 1.524(4) .
C5 F4A 1.218(12) .
C5 F6 1.275(11) .
C5 F4 1.284(13) .
C5 F6A 1.314(13) .
C5 F5A 1.376(14) .
C5 F5 1.394(12) .
Cu2 O3 1.9648(11) 7_565
Cu2 O3 1.9648(11) .
Cu2 O4 1.9653(13) .
Cu2 O4 1.9653(13) 7_565
Cu2 N14R 2.4438(15) 7_565
Cu2 N14R 2.4438(15) .
O3 C7 1.246(2) .
C6 F9A 1.153(5) .
C6 F9 1.216(5) .
C6 F8 1.229(5) .
C6 F7A 1.269(7) .
C6 F8A 1.516(6) .
C6 F7 1.518(5) .
C6 C7 1.537(3) .
C7 C8 1.381(3) .
C8 C9 1.377(3) .
C8 H8A 0.9400 .
C9 O4 1.249(2) .
C9 C10 1.538(3) .
C10 F10A 1.219(8) .
C10 F11A 1.233(8) .
C10 F12 1.264(5) .
C10 F10 1.294(10) .
C10 F11 1.334(9) .
C10 F12A 1.353(7) .
O1R N1R 1.299(2) .
N1R C11R 1.332(2) .
N1R C3R 1.503(2) .
C3R C5R 1.523(3) .
C3R C4R 1.527(3) .
C3R C6R 1.547(3) .
C4R H4RA 0.9700 .
C4R H4RB 0.9700 .
C4R H4RC 0.9700 .
C5R H5RA 0.9700 .
C5R H5RB 0.9700 .
C5R H5RC 0.9700 .
C6R N9R 1.501(3) .
C6R C8R 1.526(3) .
C6R C7R 1.531(3) .
C7R H7RA 0.9700 .
C7R H7RB 0.9700 .
C7R H7RC 0.9700 .
C8R H8RA 0.9700 .
C8R H8RB 0.9700 .
C8R H8RC 0.9700 .
N9R O10R 1.273(2) .
N9R C11R 1.350(3) .
C11R C12R 1.435(3) .
C12R C19R 1.376(3) .
C12R C13R 1.409(3) .
C13R N14R 1.316(3) .
C13R H13A 0.9400 .
N14R N15R 1.359(2) .
N15R C19R 1.326(3) .
N15R C16C 1.38(3) .
N15R C16A 1.440(10) .
N15R C16B 1.647(14) .
C16A C17A 1.582(13) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C17A C18A 1.511(9) .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C18A H18C 0.9700 .
C16B C17B 1.514(15) .
C16B H16C 0.9800 .
C16B H16D 0.9800 .
C17B C18B 1.445(11) .
C17B H17C 0.9800 .
C17B H17D 0.9800 .
C18B H18D 0.9700 .
C18B H18E 0.9700 .
C18B H18F 0.9700 .
C16C C17C 1.14(4) .
C16C H16X 0.9800 .
C16C H16E 0.9800 .
C17C C18C 1.58(2) .
C17C H17E 0.9800 .
C17C H17R 0.9800 .
C18C H18Y 0.9700 .
C18C H18R 0.9700 .
C18C H18U 0.9700 .
C19R H19A 0.9400 .
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
Cu1 O1 C2 C3 -7.5(3)
Cu1 O1 C2 C1 172.31(16)
F2A C1 C2 O1 -10.6(8)
F3 C1 C2 O1 59.8(6)
F1A C1 C2 O1 -151.4(6)
F1 C1 C2 O1 -165.2(6)
F2 C1 C2 O1 -55.4(4)
F3A C1 C2 O1 101.0(4)
F2A C1 C2 C3 169.2(7)
F3 C1 C2 C3 -120.4(6)
F1A C1 C2 C3 28.4(7)
F1 C1 C2 C3 14.6(6)
F2 C1 C2 C3 124.3(4)
F3A C1 C2 C3 -79.2(4)
O1 C2 C3 C4 -0.9(4)
C1 C2 C3 C4 179.4(2)
C2 C3 C4 O2 -1.1(4)
C2 C3 C4 C5 177.9(2)
O2 C4 C5 F4A -58.6(9)
C3 C4 C5 F4A 122.2(9)
O2 C4 C5 F6 76.5(7)
C3 C4 C5 F6 -102.6(7)
O2 C4 C5 F4 -162.5(9)
C3 C4 C5 F4 18.4(9)
O2 C4 C5 F6A -179.1(8)
C3 C4 C5 F6A 1.7(8)
O2 C4 C5 F5A 61.5(7)
C3 C4 C5 F5A -117.7(7)
O2 C4 C5 F5 -42.6(7)
C3 C4 C5 F5 138.2(7)
C3 C4 O2 Cu1 10.4(3)
C5 C4 O2 Cu1 -168.70(16)
Cu2 O3 C7 C8 6.8(3)
Cu2 O3 C7 C6 -172.03(18)
F9A C6 C7 O3 -69.2(8)
F9 C6 C7 O3 -24.9(7)
F8 C6 C7 O3 124.1(4)
F7A C6 C7 O3 143.6(6)
F8A C6 C7 O3 43.5(4)
F7 C6 C7 O3 -131.3(3)
F9A C6 C7 C8 111.8(7)
F9 C6 C7 C8 156.2(6)
F8 C6 C7 C8 -54.8(5)
F7A C6 C7 C8 -35.3(6)
F8A C6 C7 C8 -135.4(4)
F7 C6 C7 C8 49.8(3)
O3 C7 C8 C9 -0.8(4)
C6 C7 C8 C9 178.0(3)
C7 C8 C9 O4 -0.7(4)
C7 C8 C9 C10 180.0(3)
O4 C9 C10 F10A -39.8(9)
C8 C9 C10 F10A 139.5(8)
O4 C9 C10 F11A 84.2(11)
C8 C9 C10 F11A -96.4(11)
O4 C9 C10 F12 157.3(6)
C8 C9 C10 F12 -23.4(7)
O4 C9 C10 F10 -77.1(8)
C8 C9 C10 F10 102.3(8)
O4 C9 C10 F11 40.7(6)
C8 C9 C10 F11 -139.9(6)
O4 C9 C10 F12A -160.2(6)
C8 C9 C10 F12A 19.2(7)
C8 C9 O4 Cu2 -4.1(3)
C10 C9 O4 Cu2 175.20(18)
Cu1 O1R N1R C11R 91.1(2)
Cu1 O1R N1R C3R -103.03(17)
O1R N1R C3R C5R 45.3(2)
C11R N1R C3R C5R -147.15(19)
O1R N1R C3R C4R -74.6(2)
C11R N1R C3R C4R 92.9(2)
O1R N1R C3R C6R 167.17(16)
C11R N1R C3R C6R -25.3(2)
N1R C3R C6R N9R 27.72(18)
C5R C3R C6R N9R 145.66(18)
C4R C3R C6R N9R -84.50(19)
N1R C3R C6R C8R 145.9(2)
C5R C3R C6R C8R -96.2(2)
C4R C3R C6R C8R 33.7(3)
N1R C3R C6R C7R -84.4(2)
C5R C3R C6R C7R 33.6(3)
C4R C3R C6R C7R 163.41(19)
C8R C6R N9R O10R 41.5(3)
C7R C6R N9R O10R -78.3(2)
C3R C6R N9R O10R 163.59(19)
C8R C6R N9R C11R -147.24(19)
C7R C6R N9R C11R 92.9(2)
C3R C6R N9R C11R -25.2(2)
O1R N1R C11R N9R 177.53(17)
C3R N1R C11R N9R 10.5(2)
O1R N1R C11R C12R -3.0(3)
C3R N1R C11R C12R -170.06(17)
O10R N9R C11R N1R -178.78(19)
C6R N9R C11R N1R 10.3(2)
O10R N9R C11R C12R 1.8(3)
C6R N9R C11R C12R -169.16(18)
N1R C11R C12R C19R 8.8(3)
N9R C11R C12R C19R -171.8(2)
N1R C11R C12R C13R -170.74(19)
N9R C11R C12R C13R 8.6(3)
C19R C12R C13R N14R -0.1(2)
C11R C12R C13R N14R 179.55(18)
C12R C13R N14R N15R 0.0(2)
C12R C13R N14R Cu2 -177.47(12)
C13R N14R N15R C19R 0.1(2)
Cu2 N14R N15R C19R 177.11(14)
C13R N14R N15R C16C -175.6(14)
Cu2 N14R N15R C16C 1.4(14)
C13R N14R N15R C16A 165.5(6)
Cu2 N14R N15R C16A -17.5(6)
C13R N14R N15R C16B -158.9(6)
Cu2 N14R N15R C16B 18.1(7)
C19R N15R C16A C17A -73.3(10)
N14R N15R C16A C17A 123.7(7)
N15R C16A C17A C18A 176.5(8)
C19R N15R C16B C17B 122.2(8)
N14R N15R C16B C17B -81.1(10)
N15R C16B C17B C18B -58.2(12)
C19R N15R C16C C17C 75(3)
N14R N15R C16C C17C -110(3)
N15R C16C C17C C18C 171(3)
N14R N15R C19R C12R -0.2(2)
C16C N15R C19R C12R 175.6(14)
C16A N15R C19R C12R -164.0(6)
C16B N15R C19R C12R 158.2(6)
C13R C12R C19R N15R 0.1(2)
C11R C12R C19R N15R -179.48(18)
