#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:39:31 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171226 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036693.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_7036693
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                 125.6211(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.6714(18)
_cell_length_b                   9.5911(5)
_cell_length_c                   25.970(2)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      67.53
_cell_measurement_theta_min      3.58
_cell_volume                     6210.2(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      240(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_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            36166
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.811
_diffrn_reflns_theta_min         3.545
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.589
_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         0.434
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0380
_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)+(0.0678P)²+4.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5269
_reflns_number_total             5563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03441h2.cif
_cod_data_source_block           240
_cod_depositor_comments
'Adding full bibliography for 7036688--7036694.cif.'
_cod_original_cell_volume        6210.1(7)
_cod_database_code               7036693
_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 0.04728(13) Uani 1 2 d S . P . .
O1 O 0.03876(6) 0.84733(15) -0.00736(7) 0.0594(3) Uani 1 1 d . . . . .
C1 C 0.07537(14) 0.6295(3) -0.0002(2) 0.0931(9) Uani 1 1 d . . . . .
F1 F 0.0765(4) 0.5021(8) 0.0177(6) 0.115(3) Uani 0.5 1 d . . P A 1
F2 F 0.0369(3) 0.6144(8) -0.0679(3) 0.137(3) Uani 0.5 1 d . . P A 1
F3 F 0.1166(3) 0.6662(7) 0.0071(5) 0.124(3) Uani 0.5 1 d . . P A 1
F1A F 0.0670(4) 0.5027(9) 0.0041(6) 0.114(3) Uani 0.5 1 d . . P A 2
F2A F 0.0738(5) 0.6601(8) -0.0449(5) 0.163(4) Uani 0.5 1 d . . P A 2
F3A F 0.1334(3) 0.6360(9) 0.0514(5) 0.155(4) Uani 0.5 1 d . . P A 2
C2 C 0.05091(9) 0.7333(2) 0.02113(12) 0.0627(5) Uani 1 1 d . . . . .
C3 C 0.04480(10) 0.6918(3) 0.06735(13) 0.0734(6) Uani 1 1 d . . . . .
H3A H 0.0555 0.6025 0.0841 0.088 Uiso 1 1 calc R U . . .
C4 C 0.02336(9) 0.7786(3) 0.08958(11) 0.0650(5) Uani 1 1 d . . . . .
C5 C 0.01637(15) 0.7215(4) 0.13908(16) 0.0915(8) Uani 1 1 d . . . . .
F4 F 0.0463(8) 0.6160(18) 0.1689(8) 0.179(7) Uani 0.5 1 d . . P B 1
F5 F 0.0287(9) 0.812(2) 0.1852(8) 0.154(6) Uani 0.5 1 d . . P B 1
F6 F -0.0325(5) 0.6915(12) 0.1117(6) 0.114(3) Uani 0.5 1 d . . P B 1
F4A F 0.0405(7) 0.8032(18) 0.1865(5) 0.145(6) Uani 0.5 1 d . . P B 2
F5A F -0.0367(5) 0.7162(14) 0.1178(6) 0.140(5) Uani 0.5 1 d . . P B 2
F6A F 0.0332(8) 0.5920(15) 0.1570(8) 0.135(4) Uani 0.5 1 d . . P B 2
O2 O 0.00772(6) 0.90156(16) 0.07377(7) 0.0634(4) Uani 1 1 d . . . . .
Cu2 Cu 0.2500 0.7500 0.0000 0.05278(14) Uani 1 2 d S . P . .
O3 O 0.25694(6) 0.90844(14) -0.04261(7) 0.0551(3) Uani 1 1 d . . . . .
C6 C 0.27955(16) 1.1301(3) -0.05775(15) 0.0899(9) Uani 1 1 d . . . . .
F7 F 0.33597(17) 1.1667(4) -0.0353(3) 0.0987(11) Uani 0.5 1 d . . P C 1
F8 F 0.2684(3) 1.2424(7) -0.0453(4) 0.112(3) Uani 0.5 1 d . . P C 1
F9 F 0.2614(5) 1.0908(8) -0.1110(3) 0.175(5) Uani 0.5 1 d . . P C 1
F7A F 0.2842(4) 1.2517(7) -0.0355(4) 0.149(4) Uani 0.5 1 d . . P C 2
F8A F 0.2217(3) 1.1460(6) -0.1066(3) 0.1374(19) Uani 0.5 1 d . . P C 2
F9A F 0.2952(5) 1.1162(7) -0.0890(5) 0.153(3) Uani 0.5 1 d . . P C 2
C7 C 0.28628(11) 1.0110(2) -0.01423(11) 0.0619(5) Uani 1 1 d . . . . .
C8 C 0.32268(12) 1.0312(3) 0.05033(12) 0.0766(7) Uani 1 1 d . . . . .
H8A H 0.3421 1.1139 0.0647 0.092 Uiso 1 1 calc R U . . .
C9 C 0.33117(9) 0.9336(2) 0.09407(11) 0.0628(5) Uani 1 1 d . . . . .
C10 C 0.37233(15) 0.9660(4) 0.16481(15) 0.0953(9) Uani 1 1 d . . . . .
F10 F 0.3469(5) 1.009(2) 0.1881(6) 0.194(7) Uani 0.5 1 d . . P D 1
F11 F 0.4008(6) 0.8556(9) 0.1971(3) 0.150(5) Uani 0.5 1 d . . P D 1
F12 F 0.4079(4) 1.0533(13) 0.1768(4) 0.132(3) Uani 0.5 1 d . . P D 1
F10A F 0.3593(5) 0.9244(18) 0.1982(4) 0.152(5) Uani 0.5 1 d . . P D 2
F11A F 0.4169(4) 0.914(2) 0.1835(5) 0.205(5) Uani 0.5 1 d . . P D 2
F12A F 0.3826(7) 1.1023(10) 0.1750(4) 0.169(6) Uani 0.5 1 d . . P D 2
O4 O 0.30880(6) 0.81785(15) 0.08413(7) 0.0597(3) Uani 1 1 d . . . . .
O1R O 0.07315(6) 1.13893(15) 0.05585(7) 0.0587(3) Uani 1 1 d . . . . .
N1R N 0.11794(7) 1.11077(18) 0.10976(8) 0.0545(4) Uani 1 1 d . . . . .
C3R C 0.13155(9) 1.1718(2) 0.17065(10) 0.0607(5) Uani 1 1 d . . . . .
C4R C 0.14624(12) 1.3248(2) 0.17049(13) 0.0747(6) Uani 1 1 d . . . . .
H4RA H 0.1554 1.3694 0.2087 0.112 Uiso 1 1 calc R U . . .
H4RB H 0.1763 1.3288 0.1682 0.112 Uiso 1 1 calc R U . . .
H4RC H 0.1162 1.3717 0.1345 0.112 Uiso 1 1 calc R U . . .
C5R C 0.08359(11) 1.1624(3) 0.17351(12) 0.0775(7) Uani 1 1 d . . . . .
H5RA H 0.0928 1.2017 0.2127 0.116 Uiso 1 1 calc R U . . .
H5RB H 0.0540 1.2130 0.1386 0.116 Uiso 1 1 calc R U . . .
H5RC H 0.0736 1.0664 0.1710 0.116 Uiso 1 1 calc R U . . .
C6R C 0.18020(10) 1.0794(2) 0.21852(10) 0.0648(5) Uani 1 1 d . . . . .
C7R C 0.16437(13) 0.9405(3) 0.23255(13) 0.0828(7) Uani 1 1 d . . . . .
H7RA H 0.1512 0.9573 0.2577 0.124 Uiso 1 1 calc R U . . .
H7RB H 0.1368 0.8968 0.1934 0.124 Uiso 1 1 calc R U . . .
H7RC H 0.1951 0.8806 0.2553 0.124 Uiso 1 1 calc R U . . .
C8R C 0.22420(12) 1.1513(3) 0.27966(12) 0.0863(8) Uani 1 1 d . . . . .
H8RA H 0.2109 1.1740 0.3042 0.129 Uiso 1 1 calc R U . . .
H8RB H 0.2545 1.0899 0.3036 0.129 Uiso 1 1 calc R U . . .
H8RC H 0.2350 1.2351 0.2697 0.129 Uiso 1 1 calc R U . . .
N9R N 0.20006(7) 1.0429(2) 0.17952(9) 0.0633(4) Uani 1 1 d . . . . .
O10R O 0.24678(7) 0.9930(2) 0.20361(9) 0.0863(5) Uani 1 1 d . . . . .
C11R C 0.16034(8) 1.0500(2) 0.11696(10) 0.0548(4) Uani 1 1 d . . . . .
C12R C 0.16308(8) 1.00042(19) 0.06687(10) 0.0534(5) Uani 1 1 d . . . . .
C13R C 0.20354(9) 0.9204(2) 0.07096(11) 0.0606(5) Uani 1 1 d . . . . .
H13A H 0.2345 0.8900 0.1088 0.073 Uiso 1 1 calc R U . . .
N14R N 0.19201(8) 0.89413(19) 0.01454(9) 0.0624(4) Uani 1 1 d . . . . .
N15R N 0.14394(8) 0.9570(2) -0.02636(9) 0.0666(5) Uani 1 1 d . . . . .
C16A C 0.1231(4) 0.9746(10) -0.0950(4) 0.072(2) Uani 0.5 1 d . . P E 1
H16A H 0.1203 1.0729 -0.1054 0.086 Uiso 0.5 1 calc R U P E 1
H16B H 0.1473 0.9309 -0.1027 0.086 Uiso 0.5 1 calc R U P E 1
C17A C 0.0694(3) 0.9075(12) -0.1344(3) 0.123(3) Uani 0.5 1 d . . P E 1
H17A H 0.0458 0.9468 -0.1247 0.147 Uiso 0.5 1 calc R U P E 1
H17B H 0.0725 0.8080 -0.1262 0.147 Uiso 0.5 1 calc R U P E 1
C18A C 0.0467(4) 0.9356(17) -0.2047(3) 0.190(6) Uani 0.5 1 d . . P E 1
H18A H 0.0119 0.8936 -0.2317 0.285 Uiso 0.5 1 calc R U P E 1
H18B H 0.0438 1.0343 -0.2121 0.285 Uiso 0.5 1 calc R U P E 1
H18C H 0.0703 0.8962 -0.2137 0.285 Uiso 0.5 1 calc R U P E 1
C16B C 0.1110(5) 0.9243(13) -0.0944(6) 0.098(4) Uani 0.5 1 d . . P E 2
H16C H 0.1177 0.8292 -0.1008 0.118 Uiso 0.5 1 calc R U P E 2
H16D H 0.0733 0.9331 -0.1119 0.118 Uiso 0.5 1 calc R U P E 2
C17B C 0.1249(4) 1.021(2) -0.1259(6) 0.279(13) Uani 0.5 1 d . . P E 2
H17C H 0.1616 1.0439 -0.0916 0.334 Uiso 0.5 1 calc R U P E 2
H17D H 0.1283 0.9576 -0.1525 0.334 Uiso 0.5 1 calc R U P E 2
C18B C 0.1134(8) 1.1097(16) -0.1520(11) 0.303(14) Uani 0.5 1 d . . P E 2
H18D H 0.1385 1.1311 -0.1616 0.455 Uiso 0.5 1 calc R U P E 2
H18E H 0.0784 1.0968 -0.1907 0.455 Uiso 0.5 1 calc R U P E 2
H18F H 0.1124 1.1851 -0.1284 0.455 Uiso 0.5 1 calc R U P E 2
C19R C 0.12584(9) 1.0209(2) 0.00303(11) 0.0600(5) Uani 1 1 d . . . . .
H19A H 0.0939 1.0703 -0.0160 0.090 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 89.97(6) 5_575 .
O1 Cu1 O2 90.03(6) . .
O1 Cu1 O2 90.03(6) 5_575 5_575
O1 Cu1 O2 89.97(6) . 5_575
O2 Cu1 O2 180.00(9) . 5_575
O1 Cu1 O1R 85.93(5) 5_575 .
O1 Cu1 O1R 94.07(5) . .
O2 Cu1 O1R 98.18(6) . .
O2 Cu1 O1R 81.82(6) 5_575 .
O1 Cu1 O1R 94.07(5) 5_575 5_575
O1 Cu1 O1R 85.93(5) . 5_575
O2 Cu1 O1R 81.82(6) . 5_575
O2 Cu1 O1R 98.18(6) 5_575 5_575
O1R Cu1 O1R 180.0 . 5_575
C2 O1 Cu1 125.70(15) . .
F2A C1 F1A 115.8(8) . .
F3 C1 F1 114.0(7) . .
F3 C1 F2 104.9(6) . .
F1 C1 F2 100.0(7) . .
F2A C1 F3A 102.8(7) . .
F1A C1 F3A 99.2(6) . .
F2A C1 C2 116.7(4) . .
F3 C1 C2 116.0(4) . .
F1A C1 C2 115.3(6) . .
F1 C1 C2 113.5(6) . .
F2 C1 C2 106.3(4) . .
F3A C1 C2 103.3(4) . .
O1 C2 C3 128.6(2) . .
O1 C2 C1 113.3(2) . .
C3 C2 C1 118.1(2) . .
C2 C3 C4 122.1(2) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
O2 C4 C3 128.1(2) . .
O2 C4 C5 113.7(2) . .
C3 C4 C5 118.2(2) . .
F6 C5 F4 111.0(11) . .
F4A C5 F6A 110.5(11) . .
F6 C5 F5 105.9(11) . .
F4 C5 F5 103.8(13) . .
F4A C5 F5A 107.1(11) . .
F6A C5 F5A 103.5(10) . .
F6 C5 C4 108.2(6) . .
F4A C5 C4 107.9(8) . .
F4 C5 C4 113.1(9) . .
F6A C5 C4 114.7(9) . .
F5 C5 C4 114.6(9) . .
F5A C5 C4 112.9(6) . .
C4 O2 Cu1 124.26(15) . .
O3 Cu2 O3 180.0 . 7_565
O3 Cu2 O4 92.28(6) . .
O3 Cu2 O4 87.72(6) 7_565 .
O3 Cu2 O4 87.71(6) . 7_565
O3 Cu2 O4 92.29(6) 7_565 7_565
O4 Cu2 O4 180.0 . 7_565
O3 Cu2 N14R 88.68(6) . .
O3 Cu2 N14R 91.32(6) 7_565 .
O4 Cu2 N14R 85.42(7) . .
O4 Cu2 N14R 94.58(7) 7_565 .
O3 Cu2 N14R 91.32(6) . 7_565
O3 Cu2 N14R 88.68(6) 7_565 7_565
O4 Cu2 N14R 94.58(7) . 7_565
O4 Cu2 N14R 85.42(7) 7_565 7_565
N14R Cu2 N14R 180.0 . 7_565
C7 O3 Cu2 123.81(14) . .
F9 C6 F8 124.1(7) . .
F9A C6 F7A 116.0(6) . .
F9A C6 F8A 101.0(6) . .
F7A C6 F8A 93.3(6) . .
F9 C6 F7 100.0(6) . .
F8 C6 F7 97.3(4) . .
F9A C6 C7 119.6(4) . .
F9 C6 C7 112.6(3) . .
F8 C6 C7 113.4(4) . .
F7A C6 C7 114.6(4) . .
F8A C6 C7 106.8(3) . .
F7 C6 C7 104.9(3) . .
O3 C7 C8 128.5(2) . .
O3 C7 C6 114.3(2) . .
C8 C7 C6 117.1(2) . .
C9 C8 C7 122.5(2) . .
C9 C8 H8A 118.8 . .
C7 C8 H8A 118.8 . .
O4 C9 C8 128.1(2) . .
O4 C9 C10 113.3(2) . .
C8 C9 C10 118.6(2) . .
F10A C10 F11A 109.3(9) . .
F12 C10 F10 110.1(8) . .
F12 C10 F11 102.7(7) . .
F10 C10 F11 108.1(8) . .
F10A C10 F12A 108.5(8) . .
F11A C10 F12A 103.6(8) . .
F10A C10 C9 113.8(6) . .
F11A C10 C9 109.4(5) . .
F12 C10 C9 114.8(5) . .
F10 C10 C9 108.8(6) . .
F11 C10 C9 112.2(5) . .
F12A C10 C9 111.7(5) . .
C9 O4 Cu2 124.16(14) . .
N1R O1R Cu1 126.94(12) . .
O1R N1R C11R 125.14(17) . .
O1R N1R C3R 121.78(16) . .
C11R N1R C3R 111.86(17) . .
N1R C3R C5R 110.24(18) . .
N1R C3R C4R 105.78(18) . .
C5R C3R C4R 110.6(2) . .
N1R C3R C6R 99.77(16) . .
C5R C3R C6R 115.8(2) . .
C4R C3R C6R 113.7(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 110.4(2) . .
N9R C6R C7R 105.55(19) . .
C8R C6R C7R 110.9(2) . .
N9R C6R C3R 99.91(16) . .
C8R C6R C3R 115.6(2) . .
C7R C6R C3R 113.4(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 125.3(2) . .
O10R N9R C6R 122.63(19) . .
C11R N9R C6R 111.42(17) . .
N1R C11R N9R 108.25(18) . .
N1R C11R C12R 125.81(19) . .
N9R C11R C12R 125.94(19) . .
C19R C12R C13R 104.21(19) . .
C19R C12R C11R 126.96(19) . .
C13R C12R C11R 128.8(2) . .
N14R C13R C12R 111.5(2) . .
N14R C13R H13A 124.3 . .
C12R C13R H13A 124.3 . .
C13R N14R N15R 104.55(17) . .
C13R N14R Cu2 122.09(14) . .
N15R N14R Cu2 133.29(14) . .
C19R N15R N14R 112.52(18) . .
C19R N15R C16B 124.5(4) . .
N14R N15R C16B 121.2(4) . .
C19R N15R C16A 126.5(4) . .
N14R N15R C16A 119.5(4) . .
C17A C16A N15R 107.5(6) . .
C17A C16A H16A 110.2 . .
N15R C16A H16A 110.2 . .
C17A C16A H16B 110.2 . .
N15R C16A H16B 110.2 . .
H16A C16A H16B 108.5 . .
C16A C17A C18A 107.0(8) . .
C16A C17A H17A 110.3 . .
C18A C17A H17A 110.3 . .
C16A C17A H17B 110.3 . .
C18A C17A H17B 110.3 . .
H17A C17A H17B 108.6 . .
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 108.6(12) . .
C17B C16B H16C 110.0 . .
N15R C16B H16C 110.0 . .
C17B C16B H16D 110.0 . .
N15R C16B H16D 110.0 . .
H16C C16B H16D 108.3 . .
C18B C17B C16B 143.9(16) . .
C18B C17B H17C 100.9 . .
C16B C17B H17C 100.9 . .
C18B C17B H17D 100.9 . .
C16B C17B H17D 100.9 . .
H17C C17B H17D 104.4 . .
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 107.23(19) . .
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 1.9642(14) 5_575
Cu1 O1 1.9643(14) .
Cu1 O2 2.0223(16) .
Cu1 O2 2.0223(16) 5_575
Cu1 O1R 2.2632(15) .
Cu1 O1R 2.2633(15) 5_575
O1 C2 1.249(3) .
C1 F2A 1.171(7) .
C1 F3 1.216(7) .
C1 F1A 1.261(8) .
C1 F1 1.301(8) .
C1 F2 1.446(7) .
C1 F3A 1.479(8) .
C1 C2 1.531(4) .
C2 C3 1.377(4) .
C3 C4 1.379(4) .
C3 H3A 0.9300 .
C4 O2 1.249(3) .
C4 C5 1.523(4) .
C5 F6 1.264(11) .
C5 F4A 1.272(14) .
C5 F4 1.279(16) .
C5 F6A 1.321(15) .
C5 F5 1.340(15) .
C5 F5A 1.384(13) .
Cu2 O3 1.9630(13) .
Cu2 O3 1.9630(13) 7_565
Cu2 O4 1.9646(15) .
Cu2 O4 1.9646(15) 7_565
Cu2 N14R 2.4494(17) .
Cu2 N14R 2.4495(17) 7_565
O3 C7 1.244(3) .
C6 F9A 1.165(5) .
C6 F9 1.211(6) .
C6 F8 1.228(6) .
C6 F7A 1.272(7) .
C6 F8A 1.470(7) .
C6 F7 1.511(5) .
C6 C7 1.534(3) .
C7 C8 1.384(4) .
C8 C9 1.374(3) .
C8 H8A 0.9300 .
C9 O4 1.251(3) .
C9 C10 1.537(4) .
C10 F10A 1.215(8) .
C10 F11A 1.256(9) .
C10 F12 1.262(7) .
C10 F10 1.302(11) .
C10 F11 1.316(10) .
C10 F12A 1.335(9) .
O1R N1R 1.296(2) .
N1R C11R 1.335(3) .
N1R C3R 1.499(3) .
C3R C5R 1.518(3) .
C3R C4R 1.536(3) .
C3R C6R 1.548(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 1.496(3) .
C6R C8R 1.524(3) .
C6R C7R 1.532(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 1.277(3) .
N9R C11R 1.350(3) .
C11R C12R 1.433(3) .
C12R C19R 1.373(3) .
C12R C13R 1.409(3) .
C13R N14R 1.316(3) .
C13R H13A 0.9300 .
N14R N15R 1.357(3) .
N15R C19R 1.326(3) .
N15R C16B 1.470(13) .
N15R C16A 1.512(8) .
C16A C17A 1.487(13) .
C16A H16A 0.9700 .
C16A H16B 0.9700 .
C17A C18A 1.552(10) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
C16B C17B 1.455(12) .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C17B C18B 1.015(15) .
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 -6.2(3)
Cu1 O1 C2 C1 173.43(18)
F2A C1 C2 O1 -9.2(9)
F3 C1 C2 O1 60.2(7)
F1A C1 C2 O1 -150.3(6)
F1 C1 C2 O1 -164.8(6)
F2 C1 C2 O1 -55.9(5)
F3A C1 C2 O1 102.7(5)
F2A C1 C2 C3 170.4(8)
F3 C1 C2 C3 -120.1(7)
F1A C1 C2 C3 29.3(7)
F1 C1 C2 C3 14.8(7)
F2 C1 C2 C3 123.7(4)
F3A C1 C2 C3 -77.7(5)
O1 C2 C3 C4 -0.7(4)
C1 C2 C3 C4 179.7(3)
C2 C3 C4 O2 -1.3(4)
C2 C3 C4 C5 177.9(3)
O2 C4 C5 F6 76.9(7)
C3 C4 C5 F6 -102.4(7)
O2 C4 C5 F4A -55.7(10)
C3 C4 C5 F4A 125.1(10)
O2 C4 C5 F4 -159.8(10)
C3 C4 C5 F4 21.0(11)
O2 C4 C5 F6A -179.3(9)
C3 C4 C5 F6A 1.5(9)
O2 C4 C5 F5 -41.0(11)
C3 C4 C5 F5 139.7(10)
O2 C4 C5 F5A 62.5(7)
C3 C4 C5 F5A -116.7(7)
C3 C4 O2 Cu1 9.2(3)
C5 C4 O2 Cu1 -169.90(18)
Cu2 O3 C7 C8 6.4(4)
Cu2 O3 C7 C6 -172.37(19)
F9A C6 C7 O3 -71.0(8)
F9 C6 C7 O3 -23.2(9)
F8 C6 C7 O3 124.1(5)
F7A C6 C7 O3 144.4(6)
F8A C6 C7 O3 42.6(5)
F7 C6 C7 O3 -130.9(3)
F9A C6 C7 C8 110.1(8)
F9 C6 C7 C8 157.9(8)
F8 C6 C7 C8 -54.8(6)
F7A C6 C7 C8 -34.5(7)
F8A C6 C7 C8 -136.3(4)
F7 C6 C7 C8 50.1(4)
O3 C7 C8 C9 -0.5(5)
C6 C7 C8 C9 178.3(3)
C7 C8 C9 O4 -0.6(4)
C7 C8 C9 C10 -179.7(3)
O4 C9 C10 F10A -36.7(11)
C8 C9 C10 F10A 142.6(11)
O4 C9 C10 F11A 85.9(13)
C8 C9 C10 F11A -94.9(13)
O4 C9 C10 F12 156.7(9)
C8 C9 C10 F12 -24.1(10)
O4 C9 C10 F10 -79.5(11)
C8 C9 C10 F10 99.7(11)
O4 C9 C10 F11 40.0(9)
C8 C9 C10 F11 -140.8(8)
O4 C9 C10 F12A -160.0(9)
C8 C9 C10 F12A 19.2(10)
C8 C9 O4 Cu2 -4.5(3)
C10 C9 O4 Cu2 174.7(2)
Cu1 O1R N1R C11R 90.7(2)
Cu1 O1R N1R C3R -102.95(19)
O1R N1R C3R C5R 44.9(3)
C11R N1R C3R C5R -147.1(2)
O1R N1R C3R C4R -74.6(2)
C11R N1R C3R C4R 93.4(2)
O1R N1R C3R C6R 167.19(18)
C11R N1R C3R C6R -24.8(2)
N1R C3R C6R N9R 27.5(2)
C5R C3R C6R N9R 145.68(19)
C4R C3R C6R N9R -84.7(2)
N1R C3R C6R C8R 145.9(2)
C5R C3R C6R C8R -95.9(3)
C4R C3R C6R C8R 33.7(3)
N1R C3R C6R C7R -84.4(2)
C5R C3R C6R C7R 33.8(3)
C4R C3R C6R C7R 163.5(2)
C8R C6R N9R O10R 41.7(3)
C7R C6R N9R O10R -78.2(3)
C3R C6R N9R O10R 164.0(2)
C8R C6R N9R C11R -147.4(2)
C7R C6R N9R C11R 92.8(2)
C3R C6R N9R C11R -25.1(2)
O1R N1R C11R N9R 177.53(18)
C3R N1R C11R N9R 10.0(2)
O1R N1R C11R C12R -2.7(3)
C3R N1R C11R C12R -170.20(19)
O10R N9R C11R N1R -178.8(2)
C6R N9R C11R N1R 10.6(2)
O10R N9R C11R C12R 1.4(3)
C6R N9R C11R C12R -169.19(19)
N1R C11R C12R C19R 8.6(3)
N9R C11R C12R C19R -171.7(2)
N1R C11R C12R C13R -171.2(2)
N9R C11R C12R C13R 8.5(3)
C19R C12R C13R N14R -0.1(2)
C11R C12R C13R N14R 179.8(2)
C12R C13R N14R N15R 0.0(2)
C12R C13R N14R Cu2 -177.48(13)
C13R N14R N15R C19R 0.2(3)
Cu2 N14R N15R C19R 177.18(16)
C13R N14R N15R C16B -165.1(5)
Cu2 N14R N15R C16B 11.9(6)
C13R N14R N15R C16A 167.5(4)
Cu2 N14R N15R C16A -15.5(5)
C19R N15R C16A C17A -70.9(9)
N14R N15R C16A C17A 123.7(6)
N15R C16A C17A C18A 176.0(7)
C19R N15R C16B C17B 105.4(9)
N14R N15R C16B C17B -91.2(10)
N15R C16B C17B C18B -100(4)
N14R N15R C19R C12R -0.2(3)
C16B N15R C19R C12R 164.4(6)
C16A N15R C19R C12R -166.4(5)
C13R C12R C19R N15R 0.2(2)
C11R C12R C19R N15R -179.7(2)
