#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:39:31 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171226 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036690.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_7036690
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                 126.1147(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.4776(18)
_cell_length_b                   9.6557(6)
_cell_length_c                   25.804(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      67.26
_cell_measurement_theta_min      3.50
_cell_volume                     6134.5(7)
_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      220(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.989
_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  0.0310
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_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            38181
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.527
_diffrn_reflns_theta_min         3.590
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.7156
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.609
_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         0.248
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.000008(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   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0341
_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)+(0.0535P)²+4.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5156
_reflns_number_total             5484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03441h2.cif
_cod_data_source_block           220-c
_cod_depositor_comments
'Adding full bibliography for 7036688--7036694.cif.'
_cod_original_cell_volume        6134.5(8)
_cod_database_code               7036690
_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 0.04125(12) Uani 1 2 d S . P . .
O1 O 0.04019(6) 0.84793(14) -0.00516(7) 0.0556(3) Uani 1 1 d . . . . .
C1 C 0.07578(13) 0.6306(3) 0.00081(18) 0.0825(8) Uani 1 1 d . . . . .
F1 F 0.0771(5) 0.5034(9) 0.0186(6) 0.106(3) Uani 0.5 1 d . . P A 1
F2 F 0.0379(3) 0.6150(7) -0.0674(3) 0.123(2) Uani 0.5 1 d . . P A 1
F3 F 0.1182(3) 0.6659(6) 0.0087(5) 0.113(3) Uani 0.5 1 d . . P A 1
F1A F 0.0669(4) 0.5035(9) 0.0049(6) 0.099(3) Uani 0.5 1 d . . P A 2
F2A F 0.0719(5) 0.6618(7) -0.0458(5) 0.144(3) Uani 0.5 1 d . . P A 2
F3A F 0.1342(3) 0.6375(8) 0.0526(4) 0.139(3) Uani 0.5 1 d . . P A 2
C2 C 0.05166(8) 0.7331(2) 0.02266(12) 0.0569(5) Uani 1 1 d . . . . .
C3 C 0.04538(10) 0.6906(2) 0.06903(12) 0.0650(6) Uani 1 1 d . . . . .
H3A H 0.0557 0.6002 0.0854 0.078 Uiso 1 1 calc R U . . .
C4 C 0.02440(8) 0.7768(2) 0.09228(11) 0.0600(5) Uani 1 1 d . . . . .
C5 C 0.01704(14) 0.7186(4) 0.14149(15) 0.0852(8) Uani 1 1 d . . . . .
F4 F 0.0448(8) 0.6082(16) 0.1690(7) 0.152(6) Uani 0.5 1 d . . P B 1
F5 F 0.0345(6) 0.8209(15) 0.1878(6) 0.117(3) Uani 0.5 1 d . . P B 1
F6 F -0.0333(5) 0.6911(14) 0.1132(7) 0.106(3) Uani 0.5 1 d . . P B 1
F4A F 0.0406(7) 0.7781(15) 0.1935(6) 0.150(6) Uani 0.5 1 d . . P B 2
F5A F -0.0359(6) 0.7195(16) 0.1198(7) 0.134(5) Uani 0.5 1 d . . P B 2
F6A F 0.0331(7) 0.5888(15) 0.1582(8) 0.125(4) Uani 0.5 1 d . . P B 2
O2 O 0.00970(6) 0.90022(15) 0.07760(7) 0.0604(4) Uani 1 1 d . . . . .
Cu2 Cu 0.2500 0.7500 0.0000 0.04344(12) Uani 1 2 d S . P . .
O3 O 0.25767(5) 0.90718(13) -0.04253(6) 0.0468(3) Uani 1 1 d . . . . .
C6 C 0.28100(17) 1.1278(3) -0.05695(14) 0.0896(10) Uani 1 1 d . . . . .
F7 F 0.33889(14) 1.1650(3) -0.03223(19) 0.0802(9) Uani 0.5 1 d . . P C 1
F8 F 0.2690(3) 1.2381(7) -0.0449(4) 0.099(3) Uani 0.5 1 d . . P C 1
F9 F 0.2650(4) 1.0870(6) -0.1101(2) 0.141(4) Uani 0.5 1 d . . P C 1
F7A F 0.2841(4) 1.2484(7) -0.0355(4) 0.138(4) Uani 0.5 1 d . . P C 2
F8A F 0.2186(2) 1.1465(5) -0.1076(2) 0.1218(15) Uani 0.5 1 d . . P C 2
F9A F 0.2925(4) 1.1155(7) -0.0913(4) 0.148(3) Uani 0.5 1 d . . P C 2
C7 C 0.28753(10) 1.0091(2) -0.01326(11) 0.0567(5) Uani 1 1 d . . . . .
C8 C 0.32458(12) 1.0278(3) 0.05207(12) 0.0719(7) Uani 1 1 d . . . . .
H8A H 0.3450 1.1099 0.0671 0.086 Uiso 1 1 calc R U . . .
C9 C 0.33275(9) 0.9308(2) 0.09612(10) 0.0539(5) Uani 1 1 d . . . . .
C10 C 0.37466(13) 0.9618(3) 0.16786(13) 0.0813(8) Uani 1 1 d . . . . .
F10 F 0.3501(5) 0.9969(15) 0.1929(5) 0.166(6) Uani 0.5 1 d . . P D 1
F11 F 0.4048(4) 0.8485(7) 0.1999(3) 0.118(3) Uani 0.5 1 d . . P D 1
F12 F 0.4109(3) 1.0503(8) 0.1824(3) 0.102(2) Uani 0.5 1 d . . P D 1
F10A F 0.3602(5) 0.9281(14) 0.2008(4) 0.148(6) Uani 0.5 1 d . . P D 2
F11A F 0.4187(3) 0.9125(19) 0.1872(5) 0.207(5) Uani 0.5 1 d . . P D 2
F12A F 0.3844(4) 1.1016(7) 0.1762(3) 0.147(4) Uani 0.5 1 d . . P D 2
O4 O 0.30954(5) 0.81689(13) 0.08560(6) 0.0502(3) Uani 1 1 d . . . . .
O1R O 0.07084(6) 1.13730(14) 0.05302(6) 0.0528(3) Uani 1 1 d . . . . .
N1R N 0.11665(7) 1.11020(17) 0.10790(8) 0.0501(4) Uani 1 1 d . . . . .
C3R C 0.13077(9) 1.1724(2) 0.16944(10) 0.0555(5) Uani 1 1 d . . . . .
C4R C 0.14518(11) 1.3236(2) 0.16859(12) 0.0687(6) Uani 1 1 d . . . . .
H4RA H 0.1547 1.3693 0.2074 0.103 Uiso 1 1 calc R U . . .
H4RB H 0.1758 1.3275 0.1662 0.103 Uiso 1 1 calc R U . . .
H4RC H 0.1142 1.3699 0.1315 0.103 Uiso 1 1 calc R U . . .
C5R C 0.08261(11) 1.1625(3) 0.17271(12) 0.0698(6) Uani 1 1 d . . . . .
H5RA H 0.0923 1.2029 0.2126 0.105 Uiso 1 1 calc R U . . .
H5RB H 0.0520 1.2122 0.1368 0.105 Uiso 1 1 calc R U . . .
H5RC H 0.0729 1.0660 0.1708 0.105 Uiso 1 1 calc R U . . .
C6R C 0.18026(10) 1.0814(2) 0.21810(10) 0.0592(5) Uani 1 1 d . . . . .
C7R C 0.16508(12) 0.9439(3) 0.23304(12) 0.0736(7) Uani 1 1 d . . . . .
H7RA H 0.1518 0.9610 0.2586 0.110 Uiso 1 1 calc R U . . .
H7RB H 0.1370 0.8987 0.1933 0.110 Uiso 1 1 calc R U . . .
H7RC H 0.1969 0.8846 0.2568 0.110 Uiso 1 1 calc R U . . .
C8R C 0.22505(12) 1.1543(3) 0.27989(12) 0.0780(7) Uani 1 1 d . . . . .
H8RA H 0.2117 1.1774 0.3049 0.117 Uiso 1 1 calc R U . . .
H8RB H 0.2562 1.0935 0.3046 0.117 Uiso 1 1 calc R U . . .
H8RC H 0.2356 1.2385 0.2693 0.117 Uiso 1 1 calc R U . . .
N9R N 0.20023(7) 1.04490(19) 0.17877(8) 0.0578(4) Uani 1 1 d . . . . .
O10R O 0.24744(7) 0.99669(19) 0.20319(9) 0.0778(5) Uani 1 1 d . . . . .
C11R C 0.15942(8) 1.0511(2) 0.11534(9) 0.0497(4) Uani 1 1 d . . . . .
C12R C 0.16222(8) 1.00169(18) 0.06497(10) 0.0470(4) Uani 1 1 d . . . . .
C13R C 0.20299(8) 0.9220(2) 0.06934(10) 0.0524(5) Uani 1 1 d . . . . .
H13A H 0.2348 0.8920 0.1082 0.063 Uiso 1 1 calc R U . . .
N14R N 0.19104(7) 0.89453(18) 0.01234(9) 0.0541(4) Uani 1 1 d . . . . .
N15R N 0.14208(8) 0.9563(2) -0.02957(9) 0.0585(4) Uani 1 1 d . . . . .
C16A C 0.1238(7) 0.9779(17) -0.0941(8) 0.047(3) Uani 0.4 1 d . . P E 1
H16A H 0.1495 0.9379 -0.1011 0.056 Uiso 0.4 1 calc R U P E 1
H16B H 0.1201 1.0771 -0.1040 0.056 Uiso 0.4 1 calc R U P E 1
C17A C 0.0666(3) 0.9025(10) -0.1377(3) 0.078(3) Uani 0.4 1 d . . P E 1
H17A H 0.0714 0.8033 -0.1278 0.093 Uiso 0.4 1 calc R U P E 1
H17B H 0.0424 0.9395 -0.1278 0.093 Uiso 0.4 1 calc R U P E 1
C18A C 0.0406(3) 0.9220(13) -0.2082(3) 0.104(3) Uani 0.4 1 d . . P E 1
H18A H 0.0058 0.8746 -0.2331 0.156 Uiso 0.4 1 calc R U P E 1
H18B H 0.0351 1.0200 -0.2184 0.156 Uiso 0.4 1 calc R U P E 1
H18C H 0.0641 0.8839 -0.2184 0.156 Uiso 0.4 1 calc R U P E 1
C16B C 0.1012(7) 0.9100(16) -0.1057(7) 0.056(3) Uani 0.4 1 d . . P E 2
H16c H 0.1008 0.8090 -0.1099 0.067 Uiso 0.4 1 calc R U P E 2
H16d H 0.0640 0.9417 -0.1248 0.067 Uiso 0.4 1 calc R U P E 2
C17B C 0.1240(2) 0.9790(6) -0.1384(3) 0.0586(13) Uani 0.4 1 d . . P E 2
H17C H 0.1609 0.9442 -0.1188 0.070 Uiso 0.4 1 calc R U P E 2
H17D H 0.1017 0.9518 -0.1837 0.070 Uiso 0.4 1 calc R U P E 2
C18B C 0.1258(4) 1.1325(8) -0.1344(5) 0.090(2) Uani 0.4 1 d . . P E 2
H18D H 0.1407 1.1690 -0.1560 0.135 Uiso 0.4 1 calc R U P E 2
H18E H 0.0894 1.1682 -0.1547 0.135 Uiso 0.4 1 calc R U P E 2
H18F H 0.1486 1.1606 -0.0897 0.135 Uiso 0.4 1 calc R U P E 2
C16C C 0.1153(13) 0.943(3) -0.0959(17) 0.054(12) Uani 0.2 1 d . . P E 3
H16X H 0.1344 0.8758 -0.1047 0.065 Uiso 0.2 1 calc R U P E 3
H16E H 0.0781 0.9100 -0.1165 0.065 Uiso 0.2 1 calc R U P E 3
C17C C 0.115(3) 1.061(4) -0.1172(16) 0.31(4) Uani 0.2 1 d . . P E 3
H17E H 0.1525 1.0929 -0.0958 0.367 Uiso 0.2 1 calc R U P E 3
H17R H 0.0962 1.1267 -0.1079 0.367 Uiso 0.2 1 calc R U P E 3
C18C C 0.085(3) 1.053(5) -0.1926(15) 0.36(4) Uani 0.2 1 d . . P E 3
H18Y H 0.0855 1.1441 -0.2084 0.543 Uiso 0.2 1 calc R U P E 3
H18R H 0.1045 0.9884 -0.2016 0.543 Uiso 0.2 1 calc R U P E 3
H18U H 0.0483 1.0221 -0.2137 0.543 Uiso 0.2 1 calc R U P E 3
C19R C 0.12407(9) 1.0207(2) 0.00004(10) 0.0529(5) Uani 1 1 d . . . . .
H19A H 0.0913 1.0701 -0.0197 0.079 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 91.24(6) 5_575 .
O1 Cu1 O2 88.77(6) . .
O1 Cu1 O2 88.76(6) 5_575 5_575
O1 Cu1 O2 91.23(6) . 5_575
O2 Cu1 O2 180.0 . 5_575
O1 Cu1 O1R 94.02(5) 5_575 5_575
O1 Cu1 O1R 85.98(5) . 5_575
O2 Cu1 O1R 81.35(5) . 5_575
O2 Cu1 O1R 98.65(5) 5_575 5_575
O1 Cu1 O1R 85.98(5) 5_575 .
O1 Cu1 O1R 94.02(5) . .
O2 Cu1 O1R 98.65(5) . .
O2 Cu1 O1R 81.35(5) 5_575 .
O1R Cu1 O1R 180.0 5_575 .
C2 O1 Cu1 126.62(15) . .
F2A C1 F1A 115.6(8) . .
F3 C1 F1 113.1(7) . .
F3 C1 F2 103.8(6) . .
F1 C1 F2 99.7(6) . .
F2A C1 F3A 104.9(6) . .
F1A C1 F3A 99.8(6) . .
F2A C1 C2 115.6(4) . .
F3 C1 C2 116.6(4) . .
F1A C1 C2 115.0(6) . .
F1 C1 C2 113.7(7) . .
F2 C1 C2 107.9(4) . .
F3A C1 C2 102.9(4) . .
O1 C2 C3 128.6(2) . .
O1 C2 C1 113.2(2) . .
C3 C2 C1 118.1(2) . .
C2 C3 C4 122.2(2) . .
C2 C3 H3A 118.9 . .
C4 C3 H3A 118.9 . .
O2 C4 C3 128.0(2) . .
O2 C4 C5 113.7(2) . .
C3 C4 C5 118.3(2) . .
F6 C5 F4 108.7(11) . .
F4A C5 F6A 102.8(11) . .
F4A C5 F5A 103.5(11) . .
F6A C5 F5A 105.2(10) . .
F6 C5 F5 111.2(9) . .
F4 C5 F5 108.7(10) . .
F4A C5 C4 117.4(7) . .
F6 C5 C4 108.5(7) . .
F4 C5 C4 113.3(8) . .
F6A C5 C4 114.4(9) . .
F5A C5 C4 112.1(6) . .
F5 C5 C4 106.5(5) . .
C4 O2 Cu1 123.73(15) . .
O3 Cu2 O3 180.0 . 7_565
O3 Cu2 O4 92.23(5) . .
O3 Cu2 O4 87.77(5) 7_565 .
O3 Cu2 O4 87.77(5) . 7_565
O3 Cu2 O4 92.23(5) 7_565 7_565
O4 Cu2 O4 180.0 . 7_565
O3 Cu2 N14R 88.30(5) . .
O3 Cu2 N14R 91.70(5) 7_565 .
O4 Cu2 N14R 85.90(6) . .
O4 Cu2 N14R 94.10(6) 7_565 .
O3 Cu2 N14R 91.70(5) . 7_565
O3 Cu2 N14R 88.30(5) 7_565 7_565
O4 Cu2 N14R 94.10(6) . 7_565
O4 Cu2 N14R 85.90(6) 7_565 7_565
N14R Cu2 N14R 180.0 . 7_565
C7 O3 Cu2 123.72(13) . .
F9 C6 F8 125.8(6) . .
F9A C6 F7A 117.2(6) . .
F9 C6 F7 98.3(5) . .
F8 C6 F7 97.7(4) . .
F9A C6 C7 121.9(4) . .
F9 C6 C7 112.2(3) . .
F8 C6 C7 113.0(4) . .
F7A C6 C7 114.9(4) . .
F7 C6 C7 104.6(3) . .
F9A C6 F8A 98.2(5) . .
F7A C6 F8A 90.0(5) . .
C7 C6 F8A 105.6(3) . .
O3 C7 C8 128.47(19) . .
O3 C7 C6 114.3(2) . .
C8 C7 C6 117.2(2) . .
C9 C8 C7 122.6(2) . .
C9 C8 H8A 118.7 . .
C7 C8 H8A 118.7 . .
O4 C9 C8 128.0(2) . .
O4 C9 C10 113.3(2) . .
C8 C9 C10 118.6(2) . .
F10A C10 F11A 112.1(9) . .
F12 C10 F10 109.7(7) . .
F12 C10 F11 101.8(5) . .
F10 C10 F11 107.0(7) . .
F10A C10 F12A 106.9(7) . .
F11A C10 F12A 103.6(8) . .
F10A C10 C9 113.9(6) . .
F11A C10 C9 110.4(5) . .
F12 C10 C9 116.6(3) . .
F10 C10 C9 109.8(6) . .
F11 C10 C9 111.2(4) . .
F12A C10 C9 109.3(4) . .
C9 O4 Cu2 124.29(13) . .
N1R O1R Cu1 126.00(12) . .
O1R N1R C11R 125.12(16) . .
O1R N1R C3R 121.66(15) . .
C11R N1R C3R 111.90(17) . .
N1R C3R C5R 110.40(18) . .
N1R C3R C4R 105.77(17) . .
C5R C3R C4R 110.8(2) . .
N1R C3R C6R 99.54(15) . .
C5R C3R C6R 115.50(19) . .
C4R C3R C6R 113.8(2) . .
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 105.69(18) . .
C8R C6R C7R 110.76(19) . .
N9R C6R C3R 100.05(15) . .
C8R C6R C3R 115.41(19) . .
C7R C6R C3R 113.8(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 125.51(19) . .
O10R N9R C6R 122.85(18) . .
C11R N9R C6R 110.97(17) . .
N1R C11R N9R 108.52(17) . .
N1R C11R C12R 126.12(18) . .
N9R C11R C12R 125.36(18) . .
C19R C12R C13R 104.04(17) . .
C19R C12R C11R 126.87(18) . .
C13R C12R C11R 129.09(19) . .
N14R C13R C12R 111.73(18) . .
N14R C13R H13A 124.1 . .
C12R C13R H13A 124.1 . .
C13R N14R N15R 104.56(16) . .
C13R N14R Cu2 121.37(14) . .
N15R N14R Cu2 133.99(13) . .
C19R N15R N14R 112.30(18) . .
C19R N15R C16C 127.3(15) . .
N14R N15R C16C 120.3(15) . .
C19R N15R C16A 126.4(7) . .
N14R N15R C16A 118.8(7) . .
C19R N15R C16B 122.2(6) . .
N14R N15R C16B 122.2(6) . .
N15R C16A C17A 105.6(10) . .
N15R C16A H16A 110.6 . .
C17A C16A H16A 110.6 . .
N15R C16A H16B 110.6 . .
C17A C16A H16B 110.6 . .
H16A C16A H16B 108.7 . .
C18A C17A C16A 111.9(8) . .
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 105.6(9) . .
C17B C16B H16C 110.6 . .
N15R C16B H16C 110.6 . .
C17B C16B H16D 110.6 . .
N15R C16B H16D 110.6 . .
H16C C16B H16D 108.8 . .
C18B C17B C16B 114.0(8) . .
C18B C17B H17C 108.7 . .
C16B C17B H17C 108.7 . .
C18B C17B H17D 108.7 . .
C16B C17B H17D 108.7 . .
H17C C17B H17D 107.6 . .
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 107(3) . .
C17C C16C H16X 110.3 . .
N15R C16C H16X 110.3 . .
C17C C16C H16E 110.3 . .
N15R C16C H16E 110.3 . .
H16X C16C H16E 108.5 . .
C16C C17C C18C 110(4) . .
C16C C17C H17E 109.6 . .
C18C C17C H17E 109.6 . .
C16C C17C H17R 109.6 . .
C18C C17C H17R 109.6 . .
H17E C17C H17R 108.1 . .
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 107.37(18) . .
N15R C19R H19A 126.3 . .
C12R C19R H19A 126.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9662(14) 5_575
Cu1 O1 1.9663(14) .
Cu1 O2 2.0801(16) .
Cu1 O2 2.0802(16) 5_575
Cu1 O1R 2.1930(15) 5_575
Cu1 O1R 2.1930(15) .
O1 C2 1.254(2) .
C1 F2A 1.177(7) .
C1 F3 1.233(6) .
C1 F1A 1.275(9) .
C1 F1 1.304(9) .
C1 F2 1.434(7) .
C1 F3A 1.468(8) .
C1 C2 1.525(4) .
C2 C3 1.381(3) .
C3 C4 1.383(3) .
C3 H3A 0.9400 .
C4 O2 1.251(3) .
C4 C5 1.521(4) .
C5 F4A 1.230(13) .
C5 F6 1.280(12) .
C5 F4 1.283(15) .
C5 F6A 1.321(15) .
C5 F5A 1.361(15) .
C5 F5 1.391(13) .
Cu2 O3 1.9659(12) .
Cu2 O3 1.9659(12) 7_565
Cu2 O4 1.9658(13) .
Cu2 O4 1.9658(13) 7_565
Cu2 N14R 2.4397(16) .
Cu2 N14R 2.4398(16) 7_565
O3 C7 1.248(2) .
C6 F9A 1.136(5) .
C6 F9 1.219(5) .
C6 F8 1.224(6) .
C6 F7A 1.268(7) .
C6 F7 1.524(5) .
C6 C7 1.536(3) .
C6 F8A 1.557(6) .
C7 C8 1.380(3) .
C8 C9 1.377(3) .
C8 H8A 0.9400 .
C9 O4 1.248(2) .
C9 C10 1.537(3) .
C10 F10A 1.210(8) .
C10 F11A 1.219(8) .
C10 F12 1.265(5) .
C10 F10 1.290(9) .
C10 F11 1.353(8) .
C10 F12A 1.371(7) .
O1R N1R 1.301(2) .
N1R C11R 1.329(3) .
N1R C3R 1.504(2) .
C3R C5R 1.522(3) .
C3R C4R 1.529(3) .
C3R C6R 1.546(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 1.529(3) .
C6R C7R 1.528(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 1.271(2) .
N9R C11R 1.353(3) .
C11R C12R 1.434(3) .
C12R C19R 1.377(3) .
C12R C13R 1.409(3) .
C13R N14R 1.317(3) .
C13R H13A 0.9400 .
N14R N15R 1.360(2) .
N15R C19R 1.329(3) .
N15R C16C 1.40(4) .
N15R C16A 1.427(16) .
N15R C16B 1.651(14) .
C16A C17A 1.590(18) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C17A C18A 1.507(10) .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C18A H18C 0.9700 .
C16B C17B 1.528(13) .
C16B H16C 0.9800 .
C16B H16D 0.9800 .
C17B C18B 1.485(10) .
C17B H17C 0.9800 .
C17B H17D 0.9800 .
C18B H18D 0.9700 .
C18B H18E 0.9700 .
C18B H18F 0.9700 .
C16C C17C 1.26(5) .
C16C H16X 0.9800 .
C16C H16E 0.9800 .
C17C C18C 1.59(4) .
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 -8.7(3)
Cu1 O1 C2 C1 171.47(17)
F2A C1 C2 O1 -12.6(8)
F3 C1 C2 O1 59.7(7)
F1A C1 C2 O1 -151.5(6)
F1 C1 C2 O1 -166.1(6)
F2 C1 C2 O1 -56.5(4)
F3A C1 C2 O1 101.1(4)
F2A C1 C2 C3 167.6(7)
F3 C1 C2 C3 -120.1(6)
F1A C1 C2 C3 28.7(7)
F1 C1 C2 C3 14.1(7)
F2 C1 C2 C3 123.7(4)
F3A C1 C2 C3 -78.7(4)
O1 C2 C3 C4 -0.4(4)
C1 C2 C3 C4 179.3(2)
C2 C3 C4 O2 -1.7(4)
C2 C3 C4 C5 177.7(2)
O2 C4 C5 F4A -58.5(10)
C3 C4 C5 F4A 122.0(9)
O2 C4 C5 F6 76.8(8)
C3 C4 C5 F6 -102.7(8)
O2 C4 C5 F4 -162.3(9)
C3 C4 C5 F4 18.2(10)
O2 C4 C5 F6A -179.1(8)
C3 C4 C5 F6A 1.4(9)
O2 C4 C5 F5A 61.2(8)
C3 C4 C5 F5A -118.3(8)
O2 C4 C5 F5 -42.9(7)
C3 C4 C5 F5 137.6(7)
C3 C4 O2 Cu1 11.7(3)
C5 C4 O2 Cu1 -167.71(17)
Cu2 O3 C7 C8 7.6(4)
Cu2 O3 C7 C6 -172.00(19)
F9A C6 C7 O3 -65.4(8)
F9 C6 C7 O3 -26.3(7)
F8 C6 C7 O3 123.1(5)
F7A C6 C7 O3 142.5(6)
F7 C6 C7 O3 -131.7(3)
F8A C6 C7 O3 45.0(4)
F9A C6 C7 C8 114.9(7)
F9 C6 C7 C8 154.1(6)
F8 C6 C7 C8 -56.5(6)
F7A C6 C7 C8 -37.2(7)
F7 C6 C7 C8 48.6(3)
F8A C6 C7 C8 -134.6(3)
O3 C7 C8 C9 -1.8(5)
C6 C7 C8 C9 177.8(3)
C7 C8 C9 O4 -0.4(4)
C7 C8 C9 C10 -179.5(3)
O4 C9 C10 F10A -40.3(9)
C8 C9 C10 F10A 138.9(8)
O4 C9 C10 F11A 86.9(11)
C8 C9 C10 F11A -93.9(11)
O4 C9 C10 F12 158.9(6)
C8 C9 C10 F12 -21.8(7)
O4 C9 C10 F10 -75.5(8)
C8 C9 C10 F10 103.8(8)
O4 C9 C10 F11 42.8(6)
C8 C9 C10 F11 -138.0(5)
O4 C9 C10 F12A -159.8(6)
C8 C9 C10 F12A 19.5(7)
C8 C9 O4 Cu2 -3.9(3)
C10 C9 O4 Cu2 175.30(18)
Cu1 O1R N1R C11R 91.2(2)
Cu1 O1R N1R C3R -103.03(18)
O1R N1R C3R C5R 45.3(3)
C11R N1R C3R C5R -147.18(19)
O1R N1R C3R C4R -74.6(2)
C11R N1R C3R C4R 92.9(2)
O1R N1R C3R C6R 167.20(17)
C11R N1R C3R C6R -25.3(2)
N1R C3R C6R N9R 27.80(19)
C5R C3R C6R N9R 145.95(19)
C4R C3R C6R N9R -84.2(2)
N1R C3R C6R C8R 146.0(2)
C5R C3R C6R C8R -95.9(3)
C4R C3R C6R C8R 33.9(3)
N1R C3R C6R C7R -84.4(2)
C5R C3R C6R C7R 33.7(3)
C4R C3R C6R C7R 163.54(19)
C8R C6R N9R O10R 41.6(3)
C7R C6R N9R O10R -78.1(3)
C3R C6R N9R O10R 163.6(2)
C8R C6R N9R C11R -147.25(19)
C7R C6R N9R C11R 93.1(2)
C3R C6R N9R C11R -25.3(2)
O1R N1R C11R N9R 177.39(18)
C3R N1R C11R N9R 10.4(2)
O1R N1R C11R C12R -2.7(3)
C3R N1R C11R C12R -169.72(18)
O10R N9R C11R N1R -178.8(2)
C6R N9R C11R N1R 10.4(2)
O10R N9R C11R C12R 1.4(3)
C6R N9R C11R C12R -169.47(18)
N1R C11R C12R C19R 8.4(3)
N9R C11R C12R C19R -171.8(2)
N1R C11R C12R C13R -170.4(2)
N9R C11R C12R C13R 9.4(3)
C19R C12R C13R N14R 0.0(2)
C11R C12R C13R N14R 179.06(19)
C12R C13R N14R N15R -0.2(2)
C12R C13R N14R Cu2 -177.28(12)
C13R N14R N15R C19R 0.3(2)
Cu2 N14R N15R C19R 176.83(15)
C13R N14R N15R C16C -177.0(13)
Cu2 N14R N15R C16C -0.4(13)
C13R N14R N15R C16A 163.8(8)
Cu2 N14R N15R C16A -19.7(8)
C13R N14R N15R C16B -159.4(6)
Cu2 N14R N15R C16B 17.1(6)
C19R N15R C16A C17A -75.7(12)
N14R N15R C16A C17A 123.4(8)
N15R C16A C17A C18A 177.3(9)
C19R N15R C16B C17B 123.3(7)
N14R N15R C16B C17B -79.0(10)
N15R C16B C17B C18B -60.4(12)
C19R N15R C16C C17C 71(4)
N14R N15R C16C C17C -112(3)
N15R C16C C17C C18C 180(3)
N14R N15R C19R C12R -0.3(3)
C16C N15R C19R C12R 176.8(14)
C16A N15R C19R C12R -162.3(8)
C16B N15R C19R C12R 159.4(6)
C13R C12R C19R N15R 0.1(2)
C11R C12R C19R N15R -178.92(19)
