#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:39:31 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171226 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036694.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_7036694
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                 125.328(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.934(4)
_cell_length_b                   9.5804(12)
_cell_length_c                   26.135(3)
_cell_measurement_reflns_used    9323
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      3.56
_cell_volume                     6319.1(14)
_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      290(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       35
_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       -31
_diffrn_reflns_number            31581
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.878
_diffrn_reflns_theta_min         3.502
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.562
_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         0.436
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0378
_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)+(0.0651P)²+3.1222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5285
_reflns_number_total             5648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03441h2.cif
_cod_data_source_block           290
_cod_depositor_comments
'Adding full bibliography for 7036688--7036694.cif.'
_cod_original_cell_volume        6318.9(14)
_cod_database_code               7036694
_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 0.05878(14) Uani 1 2 d S . P . .
O1 O 0.03749(5) 0.84713(15) -0.00888(7) 0.0692(3) Uani 1 1 d . . . . .
C1 C 0.07468(16) 0.6302(3) -0.0011(2) 0.1125(11) Uani 1 1 d . . . . .
F1 F 0.0761(4) 0.5035(8) 0.0179(6) 0.137(4) Uani 0.5 1 d . . P A 1
F2 F 0.0350(3) 0.6129(8) -0.0688(3) 0.162(3) Uani 0.5 1 d . . P A 1
F3 F 0.1142(3) 0.6692(7) 0.0039(6) 0.149(4) Uani 0.5 1 d . . P A 1
F1A F 0.0656(4) 0.5051(8) 0.0013(6) 0.138(4) Uani 0.5 1 d . . P A 2
F2A F 0.0740(5) 0.6605(8) -0.0450(5) 0.174(4) Uani 0.5 1 d . . P A 2
F3A F 0.1318(3) 0.6335(9) 0.0511(5) 0.188(4) Uani 0.5 1 d . . P A 2
C2 C 0.05014(9) 0.7344(2) 0.01972(12) 0.0746(6) Uani 1 1 d . . . . .
C3 C 0.04446(11) 0.6939(3) 0.06615(14) 0.0884(7) Uani 1 1 d . . . . .
H3A H 0.0556 0.6052 0.0834 0.106 Uiso 1 1 calc R U . . .
C4 C 0.02279(8) 0.7807(3) 0.08781(10) 0.0753(5) Uani 1 1 d . . . . .
C5 C 0.01620(16) 0.7246(4) 0.13750(17) 0.1070(9) Uani 1 1 d . . . . .
F4 F 0.0484(9) 0.6218(19) 0.1694(8) 0.195(7) Uani 0.5 1 d . . P B 1
F5 F 0.0276(8) 0.8242(16) 0.1802(7) 0.151(4) Uani 0.5 1 d . . P B 1
F6 F -0.0311(5) 0.6885(12) 0.1120(6) 0.135(4) Uani 0.5 1 d . . P B 1
F4A F 0.0401(8) 0.7959(19) 0.1847(6) 0.193(8) Uani 0.5 1 d . . P B 2
F5A F -0.0361(6) 0.7191(15) 0.1162(6) 0.164(5) Uani 0.5 1 d . . P B 2
F6A F 0.0306(8) 0.5953(17) 0.1525(9) 0.166(5) Uani 0.5 1 d . . P B 2
O2 O 0.00647(6) 0.90245(16) 0.07113(7) 0.0727(4) Uani 1 1 d . . . . .
Cu2 Cu 0.2500 0.7500 0.0000 0.06340(15) Uani 1 2 d S . P . .
O3 O 0.25666(6) 0.90853(13) -0.04228(7) 0.0654(3) Uani 1 1 d . . . . .
C6 C 0.27900(16) 1.1297(3) -0.05810(15) 0.1014(9) Uani 1 1 d . . . . .
F7 F 0.33355(19) 1.1660(5) -0.0375(3) 0.1196(14) Uani 0.5 1 d . . P C 1
F8 F 0.2674(3) 1.2426(7) -0.0459(4) 0.140(4) Uani 0.5 1 d . . P C 1
F9 F 0.2601(7) 1.0899(10) -0.1111(3) 0.232(7) Uani 0.5 1 d . . P C 1
F7A F 0.2863(5) 1.2492(6) -0.0353(4) 0.181(5) Uani 0.5 1 d . . P C 2
F8A F 0.2244(3) 1.1451(7) -0.1051(4) 0.159(2) Uani 0.5 1 d . . P C 2
F9A F 0.2950(5) 1.1106(8) -0.0890(5) 0.165(3) Uani 0.5 1 d . . P C 2
C7 C 0.28568(10) 1.0111(2) -0.01443(11) 0.0702(5) Uani 1 1 d . . . . .
C8 C 0.32130(12) 1.0315(3) 0.04881(12) 0.0869(7) Uani 1 1 d . . . . .
H8A H 0.3405 1.1143 0.0628 0.104 Uiso 1 1 calc R U . . .
C9 C 0.32978(9) 0.9339(2) 0.09232(11) 0.0726(5) Uani 1 1 d . . . . .
C10 C 0.37011(16) 0.9675(4) 0.16202(15) 0.1124(10) Uani 1 1 d . . . . .
F10 F 0.3475(5) 0.987(2) 0.1898(5) 0.177(5) Uani 0.5 1 d . . P D 1
F11 F 0.4032(5) 0.8592(9) 0.1917(4) 0.155(3) Uani 0.5 1 d . . P D 1
F12 F 0.4005(5) 1.0691(13) 0.1733(4) 0.150(4) Uani 0.5 1 d . . P D 1
F10A F 0.3657(8) 0.8985(17) 0.1968(3) 0.187(6) Uani 0.5 1 d . . P D 2
F11A F 0.4160(3) 0.952(3) 0.1748(4) 0.248(7) Uani 0.5 1 d . . P D 2
F12A F 0.3685(10) 1.1003(11) 0.1724(4) 0.239(8) Uani 0.5 1 d . . P D 2
O4 O 0.30792(6) 0.81851(14) 0.08285(7) 0.0703(3) Uani 1 1 d . . . . .
O1R O 0.07486(5) 1.13862(15) 0.05771(6) 0.0681(3) Uani 1 1 d . . . . .
N1R N 0.11904(6) 1.10993(17) 0.11080(7) 0.0611(4) Uani 1 1 d . . . . .
C3R C 0.13237(9) 1.1709(2) 0.17123(9) 0.0691(5) Uani 1 1 d . . . . .
C4R C 0.14723(11) 1.3234(2) 0.17136(12) 0.0866(7) Uani 1 1 d . . . . .
H4RA H 0.1562 1.3679 0.2093 0.130 Uiso 1 1 calc R U . . .
H4RB H 0.1771 1.3270 0.1691 0.130 Uiso 1 1 calc R U . . .
H4RC H 0.1177 1.3708 0.1358 0.130 Uiso 1 1 calc R U . . .
C5R C 0.08458(11) 1.1618(3) 0.17405(12) 0.0925(7) Uani 1 1 d . . . . .
H5RA H 0.0935 1.2010 0.2128 0.139 Uiso 1 1 calc R U . . .
H5RB H 0.0555 1.2128 0.1396 0.139 Uiso 1 1 calc R U . . .
H5RC H 0.0746 1.0658 0.1715 0.139 Uiso 1 1 calc R U . . .
C6R C 0.18010(9) 1.0779(2) 0.21809(10) 0.0742(5) Uani 1 1 d . . . . .
C7R C 0.16443(13) 0.9393(3) 0.23226(13) 0.0975(8) Uani 1 1 d . . . . .
H7RA H 0.1513 0.9564 0.2572 0.146 Uiso 1 1 calc R U . . .
H7RB H 0.1373 0.8953 0.1936 0.146 Uiso 1 1 calc R U . . .
H7RC H 0.1949 0.8794 0.2549 0.146 Uiso 1 1 calc R U . . .
C8R C 0.22367(12) 1.1494(3) 0.27857(12) 0.0999(8) Uani 1 1 d . . . . .
H8RA H 0.2105 1.1727 0.3030 0.150 Uiso 1 1 calc R U . . .
H8RB H 0.2534 1.0876 0.3022 0.150 Uiso 1 1 calc R U . . .
H8RC H 0.2345 1.2331 0.2687 0.150 Uiso 1 1 calc R U . . .
N9R N 0.19989(7) 1.04095(19) 0.17946(8) 0.0704(4) Uani 1 1 d . . . . .
O10R O 0.24591(7) 0.9904(2) 0.20293(9) 0.0976(5) Uani 1 1 d . . . . .
C11R C 0.16090(8) 1.0486(2) 0.11790(9) 0.0613(4) Uani 1 1 d . . . . .
C12R C 0.16376(8) 0.99874(19) 0.06827(10) 0.0604(4) Uani 1 1 d . . . . .
C13R C 0.20358(9) 0.9186(2) 0.07179(11) 0.0691(5) Uani 1 1 d . . . . .
H13A H 0.2340 0.8874 0.1091 0.083 Uiso 1 1 calc R U . . .
N14R N 0.19263(7) 0.89335(19) 0.01606(9) 0.0721(4) Uani 1 1 d . . . . .
N15R N 0.14543(8) 0.9570(2) -0.02389(8) 0.0744(5) Uani 1 1 d . . . . .
C16A C 0.1243(5) 0.9701(12) -0.0918(4) 0.082(3) Uani 0.47 1 d . . P E 1
H16A H 0.1255 1.0675 -0.1011 0.099 Uiso 0.47 1 calc R U P E 1
H16B H 0.1472 0.9184 -0.0992 0.099 Uiso 0.47 1 calc R U P E 1
C17A C 0.0726(4) 0.921(2) -0.1325(3) 0.206(7) Uani 0.47 1 d . . P E 1
H17A H 0.0499 0.9750 -0.1254 0.247 Uiso 0.47 1 calc R U P E 1
H17B H 0.0715 0.8251 -0.1219 0.247 Uiso 0.47 1 calc R U P E 1
C18A C 0.0500(6) 0.928(2) -0.2010(4) 0.222(7) Uani 0.47 1 d . . P E 1
H18A H 0.0144 0.8926 -0.2250 0.334 Uiso 0.47 1 calc R U P E 1
H18B H 0.0497 1.0235 -0.2126 0.334 Uiso 0.47 1 calc R U P E 1
H18C H 0.0713 0.8732 -0.2091 0.334 Uiso 0.47 1 calc R U P E 1
C16B C 0.1136(7) 0.9260(15) -0.0915(7) 0.134(6) Uani 0.53 1 d . . P E 2
H16C H 0.0765 0.9135 -0.1085 0.160 Uiso 0.53 1 calc R U P E 2
H16D H 0.1265 0.8435 -0.1002 0.160 Uiso 0.53 1 calc R U P E 2
C17B C 0.1227(4) 1.0605(17) -0.1178(4) 0.208(6) Uani 0.53 1 d . . P E 2
H17C H 0.1135 1.1412 -0.1035 0.249 Uiso 0.53 1 calc R U P E 2
H17D H 0.1600 1.0674 -0.1007 0.249 Uiso 0.53 1 calc R U P E 2
C18B C 0.0937(7) 1.0640(17) -0.1820(6) 0.236(7) Uani 0.53 1 d . . P E 2
H18D H 0.1011 1.1491 -0.1950 0.355 Uiso 0.53 1 calc R U P E 2
H18E H 0.1032 0.9857 -0.1966 0.355 Uiso 0.53 1 calc R U P E 2
H18F H 0.0567 1.0596 -0.1994 0.355 Uiso 0.53 1 calc R U P E 2
C19R C 0.12729(9) 1.0201(2) 0.00527(10) 0.0683(5) Uani 1 1 d . . . . .
H19A H 0.0957 1.0697 -0.0135 0.102 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 89.26(6) 5_575 .
O1 Cu1 O2 90.74(6) . .
O1 Cu1 O2 90.74(6) 5_575 5_575
O1 Cu1 O2 89.26(6) . 5_575
O2 Cu1 O2 180.0 . 5_575
O1 Cu1 O1R 93.91(5) 5_575 5_575
O1 Cu1 O1R 86.09(5) . 5_575
O2 Cu1 O1R 82.02(6) . 5_575
O2 Cu1 O1R 97.98(6) 5_575 5_575
O1 Cu1 O1R 86.09(5) 5_575 .
O1 Cu1 O1R 93.91(5) . .
O2 Cu1 O1R 97.98(6) . .
O2 Cu1 O1R 82.02(6) 5_575 .
O1R Cu1 O1R 180.0 5_575 .
C2 O1 Cu1 125.45(15) . .
F2A C1 F1A 114.5(8) . .
F3 C1 F1 116.0(7) . .
F3 C1 F2 104.7(7) . .
F1 C1 F2 100.1(7) . .
F2A C1 F3A 103.4(7) . .
F1A C1 F3A 99.1(7) . .
F2A C1 C2 117.0(4) . .
F3 C1 C2 115.9(4) . .
F1A C1 C2 115.9(6) . .
F1 C1 C2 112.6(6) . .
F2 C1 C2 105.1(4) . .
F3A C1 C2 103.3(5) . .
O1 C2 C3 128.3(2) . .
O1 C2 C1 113.7(2) . .
C3 C2 C1 118.1(2) . .
C4 C3 C2 122.1(2) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
O2 C4 C3 128.1(2) . .
O2 C4 C5 113.7(2) . .
C3 C4 C5 118.3(2) . .
F4A C5 F6A 109.2(13) . .
F6 C5 F4 110.9(11) . .
F6 C5 F5 107.5(10) . .
F4 C5 F5 105.5(12) . .
F4A C5 F5A 108.3(12) . .
F6A C5 F5A 101.8(11) . .
F4A C5 C4 111.4(9) . .
F6 C5 C4 109.5(7) . .
F6A C5 C4 113.7(10) . .
F4 C5 C4 112.5(9) . .
F5 C5 C4 110.8(8) . .
F5A C5 C4 112.0(6) . .
C4 O2 Cu1 124.73(15) . .
O3 Cu2 O3 180.0 . 7_565
O3 Cu2 O4 92.08(6) . .
O3 Cu2 O4 87.92(6) 7_565 .
O3 Cu2 O4 87.92(6) . 7_565
O3 Cu2 O4 92.08(6) 7_565 7_565
O4 Cu2 O4 180.0 . 7_565
O3 Cu2 N14R 89.14(6) . .
O3 Cu2 N14R 90.86(6) 7_565 .
O4 Cu2 N14R 85.04(6) . .
O4 Cu2 N14R 94.96(6) 7_565 .
O3 Cu2 N14R 90.86(6) . 7_565
O3 Cu2 N14R 89.14(6) 7_565 7_565
O4 Cu2 N14R 94.96(6) . 7_565
O4 Cu2 N14R 85.04(6) 7_565 7_565
N14R Cu2 N14R 180.0 . 7_565
C7 O3 Cu2 123.99(14) . .
F9 C6 F8 123.3(9) . .
F9A C6 F7A 115.9(6) . .
F9A C6 F8A 100.6(6) . .
F7A C6 F8A 96.6(6) . .
F9 C6 F7 100.6(8) . .
F8 C6 F7 98.0(4) . .
F9A C6 C7 117.6(4) . .
F9 C6 C7 112.6(4) . .
F8 C6 C7 112.9(4) . .
F7A C6 C7 114.5(4) . .
F8A C6 C7 107.7(3) . .
F7 C6 C7 105.5(3) . .
O3 C7 C8 128.5(2) . .
O3 C7 C6 114.1(2) . .
C8 C7 C6 117.4(2) . .
C7 C8 C9 122.5(2) . .
C7 C8 H8A 118.8 . .
C9 C8 H8A 118.8 . .
O4 C9 C8 128.2(2) . .
O4 C9 C10 113.5(2) . .
C8 C9 C10 118.4(2) . .
F10A C10 F11A 109.8(9) . .
F12 C10 F10 109.3(7) . .
F10A C10 F12A 110.3(8) . .
F11A C10 F12A 103.3(9) . .
F12 C10 F11 104.2(7) . .
F10 C10 F11 105.6(7) . .
F10A C10 C9 114.6(5) . .
F12 C10 C9 115.0(4) . .
F11A C10 C9 107.9(6) . .
F10 C10 C9 111.7(5) . .
F12A C10 C9 110.4(5) . .
F11 C10 C9 110.4(4) . .
C9 O4 Cu2 124.18(14) . .
N1R O1R Cu1 127.93(12) . .
O1R N1R C11R 125.52(16) . .
O1R N1R C3R 121.52(15) . .
C11R N1R C3R 111.80(16) . .
N1R C3R C5R 110.15(17) . .
N1R C3R C4R 105.86(17) . .
C5R C3R C4R 110.7(2) . .
N1R C3R C6R 99.49(16) . .
C5R C3R C6R 116.0(2) . .
C4R C3R C6R 113.62(19) . .
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 105.56(19) . .
C8R C6R C7R 110.7(2) . .
N9R C6R C3R 100.28(16) . .
C8R C6R C3R 115.5(2) . .
C7R C6R C3R 113.7(2) . .
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 125.19(19) . .
O10R N9R C6R 122.98(18) . .
C11R N9R C6R 111.16(17) . .
N1R C11R N9R 108.54(17) . .
N1R C11R C12R 125.77(18) . .
N9R C11R C12R 125.69(18) . .
C19R C12R C13R 103.97(18) . .
C19R C12R C11R 126.81(18) . .
C13R C12R C11R 129.22(19) . .
N14R C13R C12R 111.91(19) . .
N14R C13R H13A 124.0 . .
C12R C13R H13A 124.0 . .
C13R N14R N15R 104.12(16) . .
C13R N14R Cu2 122.85(14) . .
N15R N14R Cu2 132.99(14) . .
C19R N15R N14R 112.88(18) . .
C19R N15R C16B 124.8(6) . .
N14R N15R C16B 120.6(6) . .
C19R N15R C16A 127.1(5) . .
N14R N15R C16A 119.2(5) . .
C17A C16A N15R 113.4(9) . .
C17A C16A H16A 108.9 . .
N15R C16A H16A 108.9 . .
C17A C16A H16B 108.9 . .
N15R C16A H16B 108.9 . .
H16A C16A H16B 107.7 . .
C16A C17A C18A 115.8(12) . .
C16A C17A H17A 108.3 . .
C18A C17A H17A 108.3 . .
C16A C17A H17B 108.3 . .
C18A C17A H17B 108.3 . .
H17A C17A H17B 107.4 . .
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 . .
N15R C16B C17B 101.3(11) . .
N15R C16B H16C 111.5 . .
C17B C16B H16C 111.5 . .
N15R C16B H16D 111.5 . .
C17B C16B H16D 111.5 . .
H16C C16B H16D 109.3 . .
C18B C17B C16B 113.7(13) . .
C18B C17B H17C 108.8 . .
C16B C17B H17C 108.8 . .
C18B C17B H17D 108.8 . .
C16B C17B H17D 108.8 . .
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 . .
N15R C19R C12R 107.12(18) . .
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 1.9634(13) 5_575
Cu1 O1 1.9635(13) .
Cu1 O2 1.9848(15) .
Cu1 O2 1.9848(15) 5_575
Cu1 O1R 2.3155(14) 5_575
Cu1 O1R 2.3155(14) .
O1 C2 1.241(3) .
C1 F2A 1.170(8) .
C1 F3 1.211(7) .
C1 F1A 1.241(8) .
C1 F1 1.303(9) .
C1 F2 1.467(8) .
C1 F3A 1.483(9) .
C1 C2 1.533(4) .
C2 C3 1.379(4) .
C3 C4 1.379(4) .
C3 H3A 0.9300 .
C4 O2 1.245(3) .
C4 C5 1.524(4) .
C5 F4A 1.217(13) .
C5 F6 1.255(11) .
C5 F6A 1.299(18) .
C5 F4 1.303(18) .
C5 F5 1.351(13) .
C5 F5A 1.375(14) .
Cu2 O3 1.9579(12) .
Cu2 O3 1.9579(12) 7_565
Cu2 O4 1.9602(15) .
Cu2 O4 1.9602(15) 7_565
Cu2 N14R 2.4644(17) .
Cu2 N14R 2.4644(17) 7_565
O3 C7 1.243(2) .
C6 F9A 1.178(6) .
C6 F9 1.212(6) .
C6 F8 1.237(6) .
C6 F7A 1.250(7) .
C6 F8A 1.408(7) .
C6 F7 1.486(6) .
C6 C7 1.537(3) .
C7 C8 1.370(4) .
C8 C9 1.375(3) .
C8 H8A 0.9300 .
C9 O4 1.244(2) .
C9 C10 1.533(4) .
C10 F10A 1.193(8) .
C10 F12 1.263(7) .
C10 F11A 1.265(10) .
C10 F10 1.281(9) .
C10 F12A 1.307(9) .
C10 F11 1.344(8) .
O1R N1R 1.294(2) .
N1R C11R 1.334(2) .
N1R C3R 1.501(2) .
C3R C5R 1.524(3) .
C3R C4R 1.531(3) .
C3R C6R 1.543(3) .
C4R H4RA 0.9600 .
C4R H4RB 0.9600 .
C4R H4RC 0.9600 .
C5R H5RA 0.9600 .
C5R H5RB 0.9600 .
C5R H5RC 0.9600 .
C6R N9R 1.495(3) .
C6R C8R 1.523(3) .
C6R C7R 1.531(3) .
C7R H7RA 0.9600 .
C7R H7RB 0.9600 .
C7R H7RC 0.9600 .
C8R H8RA 0.9600 .
C8R H8RB 0.9600 .
C8R H8RC 0.9600 .
N9R O10R 1.276(2) .
N9R C11R 1.343(3) .
C11R C12R 1.432(3) .
C12R C19R 1.370(3) .
C12R C13R 1.409(3) .
C13R N14R 1.313(3) .
C13R H13A 0.9300 .
N14R N15R 1.353(3) .
N15R C19R 1.325(3) .
N15R C16B 1.472(15) .
N15R C16A 1.501(8) .
C16A C17A 1.393(18) .
C16A H16A 0.9700 .
C16A H16B 0.9700 .
C17A C18A 1.498(11) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
C16B C17B 1.560(16) .
C16B H16A 0.9700 .
C16B H16B 0.9700 .
C17B C18B 1.372(14) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18D 0.9600 .
C18B H18E 0.9600 .
C18B H18F 0.9600 .
C19R H19A 0.9300 .
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 -4.7(4)
Cu1 O1 C2 C1 174.9(2)
F2A C1 C2 O1 -7.5(9)
F3 C1 C2 O1 58.4(8)
F1A C1 C2 O1 -147.4(7)
F1 C1 C2 O1 -164.7(6)
F2 C1 C2 O1 -56.7(5)
F3A C1 C2 O1 105.3(5)
F2A C1 C2 C3 172.1(8)
F3 C1 C2 C3 -122.0(8)
F1A C1 C2 C3 32.2(8)
F1 C1 C2 C3 14.9(7)
F2 C1 C2 C3 122.9(5)
F3A C1 C2 C3 -75.0(5)
O1 C2 C3 C4 -0.4(4)
C1 C2 C3 C4 -180.0(3)
C2 C3 C4 O2 -1.0(4)
C2 C3 C4 C5 177.7(3)
O2 C4 C5 F4A -59.6(12)
C3 C4 C5 F4A 121.5(11)
O2 C4 C5 F6 78.4(7)
C3 C4 C5 F6 -100.5(7)
O2 C4 C5 F6A 176.6(9)
C3 C4 C5 F6A -2.3(10)
O2 C4 C5 F4 -157.8(10)
C3 C4 C5 F4 23.2(11)
O2 C4 C5 F5 -40.0(10)
C3 C4 C5 F5 141.1(10)
O2 C4 C5 F5A 61.9(7)
C3 C4 C5 F5A -117.0(7)
C3 C4 O2 Cu1 7.2(3)
C5 C4 O2 Cu1 -171.62(19)
Cu2 O3 C7 C8 5.9(3)
Cu2 O3 C7 C6 -172.97(19)
F9A C6 C7 O3 -70.8(8)
F9 C6 C7 O3 -21.8(11)
F8 C6 C7 O3 123.5(6)
F7A C6 C7 O3 148.0(7)
F8A C6 C7 O3 41.9(5)
F7 C6 C7 O3 -130.6(3)
F9A C6 C7 C8 110.2(8)
F9 C6 C7 C8 159.2(10)
F8 C6 C7 C8 -55.5(6)
F7A C6 C7 C8 -31.0(8)
F8A C6 C7 C8 -137.1(5)
F7 C6 C7 C8 50.4(4)
O3 C7 C8 C9 -0.2(4)
C6 C7 C8 C9 178.7(3)
C7 C8 C9 O4 -0.6(4)
C7 C8 C9 C10 -179.4(3)
O4 C9 C10 F10A -17.7(14)
C8 C9 C10 F10A 161.2(14)
O4 C9 C10 F12 166.4(10)
C8 C9 C10 F12 -14.7(11)
O4 C9 C10 F11A 104.9(16)
C8 C9 C10 F11A -76.1(17)
O4 C9 C10 F10 -68.2(11)
C8 C9 C10 F10 110.7(11)
O4 C9 C10 F12A -142.9(15)
C8 C9 C10 F12A 36.0(16)
O4 C9 C10 F11 48.9(9)
C8 C9 C10 F11 -132.1(9)
C8 C9 O4 Cu2 -4.5(3)
C10 C9 O4 Cu2 174.3(2)
Cu1 O1R N1R C11R 90.5(2)
Cu1 O1R N1R C3R -102.90(18)
O1R N1R C3R C5R 44.8(3)
C11R N1R C3R C5R -147.0(2)
O1R N1R C3R C4R -74.9(2)
C11R N1R C3R C4R 93.4(2)
O1R N1R C3R C6R 167.07(17)
C11R N1R C3R C6R -24.7(2)
N1R C3R C6R N9R 27.37(19)
C5R C3R C6R N9R 145.41(19)
C4R C3R C6R N9R -84.7(2)
N1R C3R C6R C8R 145.7(2)
C5R C3R C6R C8R -96.2(3)
C4R C3R C6R C8R 33.7(3)
N1R C3R C6R C7R -84.8(2)
C5R C3R C6R C7R 33.3(3)
C4R C3R C6R C7R 163.2(2)
C8R C6R N9R O10R 41.7(3)
C7R C6R N9R O10R -77.9(3)
C3R C6R N9R O10R 163.9(2)
C8R C6R N9R C11R -147.3(2)
C7R C6R N9R C11R 93.2(2)
C3R C6R N9R C11R -25.1(2)
O1R N1R C11R N9R 177.66(17)
C3R N1R C11R N9R 10.0(2)
O1R N1R C11R C12R -2.6(3)
C3R N1R C11R C12R -170.28(18)
O10R N9R C11R N1R -178.7(2)
C6R N9R C11R N1R 10.5(2)
O10R N9R C11R C12R 1.5(3)
C6R N9R C11R C12R -169.23(18)
N1R C11R C12R C19R 8.8(3)
N9R C11R C12R C19R -171.4(2)
N1R C11R C12R C13R -171.5(2)
N9R C11R C12R C13R 8.2(3)
C19R C12R C13R N14R 0.1(2)
C11R C12R C13R N14R -179.59(19)
C12R C13R N14R N15R -0.1(2)
C12R C13R N14R Cu2 -177.85(13)
C13R N14R N15R C19R 0.1(3)
Cu2 N14R N15R C19R 177.49(15)
C13R N14R N15R C16B -165.8(7)
Cu2 N14R N15R C16B 11.6(7)
C13R N14R N15R C16A 170.1(5)
Cu2 N14R N15R C16A -12.5(6)
C19R N15R C16A C17A -63.4(13)
N14R N15R C16A C17A 128.1(10)
N15R C16A C17A C18A -178.4(11)
C19R N15R C16B C17B 90.5(10)
N14R N15R C16B C17B -105.4(8)
N15R C16B C17B C18B -175.5(11)
N14R N15R C19R C12R -0.1(3)
C16B N15R C19R C12R 165.1(7)
C16A N15R C19R C12R -169.1(6)
C13R C12R C19R N15R 0.0(2)
C11R C12R C19R N15R 179.68(19)
