#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:39:31 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171226 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036689.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_7036689
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           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 125.674(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.086(3)
_cell_length_b                   9.6786(8)
_cell_length_c                   25.227(2)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.53
_cell_measurement_theta_min      4.91
_cell_volume                     5967.4(9)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.988
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_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            72142
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.612
_diffrn_reflns_theta_min         1.836
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.654
_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         0.512
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         10677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+3.0786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9763
_reflns_number_total             10677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03441h2.cif
_cod_data_source_block           150
_cod_depositor_comments
'Adding full bibliography for 7036688--7036694.cif.'
_cod_original_cell_volume        5967.5(9)
_cod_database_code               7036689
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.0000 1.5000 0.0000 0.02464(9) Uani 1 2 d S . P . .
O1 O 0.97767(5) 1.43300(12) -0.08628(6) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.95775(10) 1.2765(2) -0.16827(10) 0.0457(5) Uani 1 1 d . . . . .
F1 F 0.9544(4) 1.1450(7) -0.1777(4) 0.100(3) Uani 0.5 1 d . . P A 1
F2 F 0.9900(3) 1.3172(7) -0.1859(3) 0.1009(19) Uani 0.5 1 d . . P A 1
F3 F 0.9135(2) 1.3351(7) -0.2047(3) 0.090(3) Uani 0.5 1 d . . P A 1
F1A F 0.9695(3) 1.1605(8) -0.1808(4) 0.089(3) Uani 0.5 1 d . . P A 2
F2A F 0.9624(3) 1.3730(6) -0.2011(2) 0.0890(19) Uani 0.5 1 d . . P A 2
F3A F 0.9033(3) 1.2711(8) -0.1970(3) 0.094(3) Uani 0.5 1 d . . P A 2
C2 C 0.98711(7) 1.31267(19) -0.09584(8) 0.0310(4) Uani 1 1 d . . . . .
C3 C 1.01912(7) 1.21118(19) -0.05024(9) 0.0345(4) Uani 1 1 d . . . . .
H3A H 1.0216 1.1232 -0.0650 0.041 Uiso 1 1 calc R U . . .
C4 C 1.04765(7) 1.23422(17) 0.01645(9) 0.0290(4) Uani 1 1 d . . . . .
C5 C 1.08070(8) 1.1139(2) 0.06234(10) 0.0407(5) Uani 1 1 d . . . . .
F4 F 1.0638(3) 0.9904(9) 0.0348(6) 0.0500(18) Uani 0.5 1 d . . P B 1
F5 F 1.0769(4) 1.1077(11) 0.1115(4) 0.085(3) Uani 0.5 1 d . . P B 1
F6 F 1.1291(3) 1.1258(9) 0.0862(4) 0.108(3) Uani 0.5 1 d . . P B 1
F4A F 1.0694(3) 1.0973(9) 0.1062(4) 0.0524(19) Uani 0.5 1 d . . P B 2
F5A F 1.1366(3) 1.1358(8) 0.0971(3) 0.0539(14) Uani 0.5 1 d . . P B 2
F6A F 1.0704(4) 0.9977(9) 0.0310(6) 0.072(3) Uani 0.5 1 d . . P B 2
O2 O 1.05014(5) 1.34249(12) 0.04538(5) 0.0275(2) Uani 1 1 d . . . . .
Cu2 Cu 0.75289(2) 1.25565(2) 0.00108(2) 0.02292(8) Uani 1 1 d . . . . .
O3 O 0.71065(5) 1.10363(13) 0.00288(7) 0.0364(3) Uani 1 1 d . . . . .
C6 C 0.68099(9) 0.8850(2) 0.00806(12) 0.0471(5) Uani 1 1 d . . . . .
F7 F 0.6418(5) 0.8951(13) -0.0563(7) 0.099(4) Uani 0.5 1 d . . P C 1
F8 F 0.6577(6) 0.9020(12) 0.0363(6) 0.098(4) Uani 0.5 1 d . . P C 1
F9 F 0.6968(5) 0.7422(13) 0.0112(5) 0.0427(13) Uani 0.5 1 d . . P C 1
F7A F 0.6361(4) 0.9183(13) -0.0447(7) 0.084(4) Uani 0.5 1 d . . P C 2
F8A F 0.6719(5) 0.8897(13) 0.0556(6) 0.080(3) Uani 0.5 1 d . . P C 2
F9A F 0.6933(6) 0.7698(13) 0.0111(6) 0.062(3) Uani 0.5 1 d . . P C 2
C7 C 0.72748(8) 0.98696(18) 0.02898(10) 0.0345(4) Uani 1 1 d . . . . .
C8 C 0.78050(8) 0.9418(2) 0.07371(10) 0.0396(4) Uani 1 1 d . . . . .
H8A H 0.7864 0.8488 0.0885 0.048 Uiso 1 1 calc R U . . .
C9 C 0.82568(8) 1.0276(2) 0.09795(9) 0.0366(4) Uani 1 1 d . . . . .
C10 C 0.88285(10) 0.9668(3) 0.14665(11) 0.0537(6) Uani 1 1 d . . . . .
F10 F 0.88294(6) 0.83854(17) 0.16502(8) 0.0767(5) Uani 1 1 d . . . . .
F11 F 0.91116(7) 1.0433(2) 0.20032(8) 0.0930(6) Uani 1 1 d . . . . .
F12 F 0.91043(6) 0.9651(2) 0.12045(9) 0.0827(5) Uani 1 1 d . . . . .
O4 O 0.82620(6) 1.15123(13) 0.08498(6) 0.0374(3) Uani 1 1 d . . . . .
O5 O 0.68086(6) 1.36166(13) -0.08421(6) 0.0369(3) Uani 1 1 d . . . . .
C11 C 0.62554(9) 1.5519(3) -0.14187(11) 0.0490(5) Uani 1 1 d . . . . .
F13 F 0.60133(6) 1.56524(19) -0.11184(8) 0.0734(4) Uani 1 1 d . . . . .
F14 F 0.59325(7) 1.4752(2) -0.19383(8) 0.0905(6) Uani 1 1 d . . . . .
F15 F 0.62658(6) 1.67687(18) -0.16248(9) 0.0809(5) Uani 1 1 d . . . . .
C12 C 0.68241(8) 1.4859(2) -0.09526(9) 0.0347(4) Uani 1 1 d . . . . .
C13 C 0.72810(8) 1.56990(19) -0.07030(9) 0.0362(4) Uani 1 1 d . . . . .
H13A H 0.7229 1.6625 -0.0853 0.043 Uiso 1 1 calc R U . . .
C14 C 0.78079(8) 1.52382(18) -0.02448(9) 0.0325(4) Uani 1 1 d . . . . .
C15 C 0.82803(9) 1.6254(2) 0.00009(12) 0.0469(5) Uani 1 1 d . . . . .
F16 F 0.8111(4) 1.7658(9) -0.0190(3) 0.0448(11) Uani 0.5 1 d . . P D 1
F17 F 0.8541(2) 1.6432(6) 0.0660(2) 0.0596(13) Uani 0.5 1 d . . P D 1
F18 F 0.86503(18) 1.5809(6) -0.0047(3) 0.0576(12) Uani 0.5 1 d . . P D 1
F16A F 0.8476(4) 1.6018(9) -0.0368(5) 0.158(4) Uani 0.5 1 d . . P D 2
F17A F 0.8156(4) 1.7371(9) -0.0183(5) 0.083(3) Uani 0.5 1 d . . P D 2
F18A F 0.8665(3) 1.6130(8) 0.0571(4) 0.173(5) Uani 0.5 1 d . . P D 2
O6 O 0.79698(5) 1.40649(12) 0.00167(6) 0.0330(3) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 1.0000 0.0000 0.02302(9) Uani 1 2 d S . P . .
O7 O 0.44811(4) 1.15590(11) -0.04034(5) 0.0248(2) Uani 1 1 d . . . . .
C16 C 0.40622(7) 1.36910(18) -0.05006(8) 0.0322(4) Uani 1 1 d . . . . .
F19 F 0.43501(5) 1.47882(13) -0.04540(7) 0.0546(3) Uani 1 1 d . . . . .
F20 F 0.37198(6) 1.33705(14) -0.11181(6) 0.0675(4) Uani 1 1 d . . . . .
F21 F 0.37659(5) 1.41078(12) -0.02926(6) 0.0489(3) Uani 1 1 d . . . . .
C17 C 0.44487(7) 1.24987(16) -0.00886(8) 0.0262(3) Uani 1 1 d . . . . .
C18 C 0.47288(7) 1.26211(18) 0.05868(9) 0.0325(4) Uani 1 1 d . . . . .
H18A H 0.4640 1.3361 0.0757 0.039 Uiso 1 1 calc R U . . .
C19 C 0.51298(7) 1.16979(17) 0.10113(8) 0.0266(3) Uani 1 1 d . . . . .
C20 C 0.54355(8) 1.19485(19) 0.17465(9) 0.0352(4) Uani 1 1 d . . . . .
F22 F 0.5927(7) 1.237(2) 0.1989(8) 0.077(4) Uani 0.5 1 d . . P E 1
F23 F 0.5455(5) 1.0841(9) 0.2056(5) 0.061(3) Uani 0.5 1 d . . P E 1
F24 F 0.5203(5) 1.2912(16) 0.1886(6) 0.057(2) Uani 0.5 1 d . . P E 1
F22A F 0.5285(5) 1.3050(15) 0.1889(6) 0.070(3) Uani 0.5 1 d . . P E 2
F23A F 0.5976(7) 1.202(2) 0.2045(9) 0.062(3) Uani 0.5 1 d . . P E 2
F24A F 0.5372(4) 1.0875(10) 0.2028(6) 0.057(2) Uani 0.5 1 d . . P E 2
O8 O 0.52956(4) 1.06390(11) 0.08835(5) 0.0253(2) Uani 1 1 d . . . . .
O1R O 0.73324(5) 1.38808(12) 0.04858(6) 0.0294(3) Uani 1 1 d . . . . .
N2R N 0.74093(6) 1.36292(15) 0.10426(7) 0.0284(3) Uani 1 1 d . . . . .
C3R C 0.78797(7) 1.42606(18) 0.16698(8) 0.0313(4) Uani 1 1 d . . . . .
C4R C 0.84072(7) 1.4145(2) 0.17215(9) 0.0403(4) Uani 1 1 d . . . . .
H4RA H 0.8707 1.4561 0.2132 0.060 Uiso 1 1 calc R U . . .
H4RB H 0.8489 1.3169 0.1711 0.060 Uiso 1 1 calc R U . . .
H4RC H 0.8366 1.4630 0.1354 0.060 Uiso 1 1 calc R U . . .
C5R C 0.77260(8) 1.57746(19) 0.16481(10) 0.0403(4) Uani 1 1 d . . . . .
H5RA H 0.8019 1.6242 0.2047 0.060 Uiso 1 1 calc R U . . .
H5RB H 0.7675 1.6225 0.1268 0.060 Uiso 1 1 calc R U . . .
H5RC H 0.7385 1.5828 0.1615 0.060 Uiso 1 1 calc R U . . .
C6R C 0.78563(7) 1.33776(18) 0.21662(8) 0.0309(4) Uani 1 1 d . . . . .
C7R C 0.80191(8) 1.4121(2) 0.27871(9) 0.0412(4) Uani 1 1 d . . . . .
H7RA H 0.8410 1.4339 0.3048 0.062 Uiso 1 1 calc R U . . .
H7RB H 0.7808 1.4978 0.2673 0.062 Uiso 1 1 calc R U . . .
H7RC H 0.7943 1.3524 0.3040 0.062 Uiso 1 1 calc R U . . .
C8R C 0.81553(8) 1.1992(2) 0.23250(9) 0.0385(4) Uani 1 1 d . . . . .
H8RA H 0.8551 1.2153 0.2594 0.058 Uiso 1 1 calc R U . . .
H8RB H 0.8062 1.1406 0.2564 0.058 Uiso 1 1 calc R U . . .
H8RC H 0.8043 1.1532 0.1919 0.058 Uiso 1 1 calc R U . . .
N9R N 0.72558(6) 1.30293(15) 0.17552(7) 0.0301(3) Uani 1 1 d . . . . .
O10R O 0.70130(6) 1.25785(14) 0.19979(6) 0.0404(3) Uani 1 1 d . . . . .
C11R C 0.70398(7) 1.30649(17) 0.11101(8) 0.0273(3) Uani 1 1 d . . . . .
C12R C 0.65079(7) 1.25634(16) 0.05954(8) 0.0259(3) Uani 1 1 d . . . . .
C13R C 0.61363(7) 1.17874(17) 0.06424(8) 0.0285(3) Uani 1 1 d . . . . .
H13B H 0.6192 1.1549 0.1042 0.034 Uiso 1 1 calc R U . . .
N14R N 0.56996(6) 1.14313(15) 0.00589(7) 0.0290(3) Uani 1 1 d . . . . .
N15R N 0.57883(5) 1.19811(15) -0.03722(7) 0.0271(3) Uani 1 1 d . . . . .
C16R C 0.54163(7) 1.17057(19) -0.10762(8) 0.0333(4) Uani 1 1 d . . . . .
H16A H 0.5375 1.0694 -0.1146 0.040 Uiso 1 1 calc R U . . .
H16T H 0.5584 1.2064 -0.1289 0.040 Uiso 1 1 calc R U . . .
C17R C 0.48549(7) 1.23446(19) -0.14029(8) 0.0334(4) Uani 1 1 d . . . . .
H17A H 0.4629 1.2108 -0.1873 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4676 1.1944 -0.1211 0.040 Uiso 1 1 calc R U . . .
C18R C 0.48756(9) 1.3899(2) -0.13303(11) 0.0488(5) Uani 1 1 d . . . . .
H18B H 0.4503 1.4260 -0.1549 0.073 Uiso 1 1 calc R U . . .
H18C H 0.5092 1.4140 -0.0866 0.073 Uiso 1 1 calc R U . . .
H18D H 0.5045 1.4304 -0.1528 0.073 Uiso 1 1 calc R U . . .
C19R C 0.62610(7) 1.26654(17) -0.00714(8) 0.0268(3) Uani 1 1 d . . . . .
H19A H 0.6402 1.3134 -0.0274 0.032 Uiso 1 1 calc R U . . .
O1S O 0.76752(5) 1.12176(13) -0.05058(6) 0.0322(3) Uani 1 1 d . . . . .
N2S N 0.75656(6) 1.15005(15) -0.10765(7) 0.0312(3) Uani 1 1 d . . . . .
C3S C 0.70841(7) 1.0862(2) -0.16916(9) 0.0359(4) Uani 1 1 d . . . . .
C4S C 0.65733(8) 1.0919(2) -0.17056(10) 0.0449(5) Uani 1 1 d . . . . .
H4SA H 0.6267 1.0497 -0.2110 0.067 Uiso 1 1 calc R U . . .
H4SB H 0.6637 1.0412 -0.1331 0.067 Uiso 1 1 calc R U . . .
H4SC H 0.6486 1.1884 -0.1685 0.067 Uiso 1 1 calc R U . . .
C5S C 0.72484(8) 0.9358(2) -0.16826(10) 0.0437(5) Uani 1 1 d . . . . .
H5SA H 0.6949 0.8882 -0.2074 0.065 Uiso 1 1 calc R U . . .
H5SB H 0.7578 0.9338 -0.1675 0.065 Uiso 1 1 calc R U . . .
H5SC H 0.7323 0.8895 -0.1293 0.065 Uiso 1 1 calc R U . . .
C6S C 0.70739(8) 1.1771(2) -0.22055(9) 0.0370(4) Uani 1 1 d . . . . .
C7S C 0.68929(9) 1.1043(2) -0.28376(10) 0.0491(5) Uani 1 1 d . . . . .
H7SA H 0.6504 1.0803 -0.3081 0.074 Uiso 1 1 calc R U . . .
H7SB H 0.6949 1.1659 -0.3102 0.074 Uiso 1 1 calc R U . . .
H7SC H 0.7109 1.0200 -0.2736 0.074 Uiso 1 1 calc R U . . .
C8S C 0.67684(9) 1.3137(2) -0.23493(10) 0.0467(5) Uani 1 1 d . . . . .
H8SA H 0.6375 1.2957 -0.2598 0.070 Uiso 1 1 calc R U . . .
H8SB H 0.6894 1.3595 -0.1938 0.070 Uiso 1 1 calc R U . . .
H8SC H 0.6841 1.3735 -0.2605 0.070 Uiso 1 1 calc R U . . .
N9S N 0.76701(6) 1.21486(16) -0.18256(7) 0.0352(3) Uani 1 1 d . . . . .
O10S O 0.78894(6) 1.26245(16) -0.20917(7) 0.0472(4) Uani 1 1 d . . . . .
C11S C 0.79135(7) 1.20828(18) -0.11748(8) 0.0303(4) Uani 1 1 d . . . . .
C12S C 0.84617(7) 1.25253(17) -0.06748(8) 0.0276(3) Uani 1 1 d . . . . .
C13S C 0.88214(7) 1.33230(18) -0.07343(8) 0.0295(4) Uani 1 1 d . . . . .
H13C H 0.8737 1.3679 -0.1134 0.035 Uiso 1 1 calc R U . . .
N14S N 0.92941(6) 1.35128(15) -0.01580(7) 0.0297(3) Uani 1 1 d . . . . .
N15S N 0.92409(6) 1.28277(16) 0.02753(7) 0.0288(3) Uani 1 1 d . . . . .
C16S C 0.96865(7) 1.2768(2) 0.09750(8) 0.0361(4) Uani 1 1 d . . . . .
H16D H 1.0016 1.3210 0.1053 0.043 Uiso 1 1 calc R U . . .
H16E H 0.9776 1.1789 0.1111 0.043 Uiso 1 1 calc R U . . .
C17S C 0.95402(8) 1.3478(3) 0.13846(9) 0.0494(5) Uani 1 1 d . . . . .
H17E H 0.9191 1.3098 0.1278 0.059 Uiso 1 1 calc R U . . .
H17F H 0.9487 1.4478 0.1281 0.059 Uiso 1 1 calc R U . . .
C18S C 0.99874(10) 1.3280(4) 0.21100(11) 0.0700(8) Uani 1 1 d . . . . .
H18H H 0.9882 1.3752 0.2365 0.105 Uiso 1 1 calc R U . . .
H18I H 1.0036 1.2292 0.2214 0.105 Uiso 1 1 calc R U . . .
H18J H 1.0331 1.3670 0.2217 0.105 Uiso 1 1 calc R U . . .
C19S C 0.87521(7) 1.22342(18) -0.00136(8) 0.0293(4) Uani 1 1 d . . . . .
H19B H 0.8626 1.1711 0.0194 0.035 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
O2 Cu1 O2 180.0 3_785 .
O2 Cu1 O1 87.75(5) 3_785 .
O2 Cu1 O1 92.25(5) . .
O2 Cu1 O1 92.25(5) 3_785 3_785
O2 Cu1 O1 87.75(5) . 3_785
O1 Cu1 O1 180.0 . 3_785
O2 Cu1 N14S 86.34(5) 3_785 3_785
O2 Cu1 N14S 93.66(5) . 3_785
O1 Cu1 N14S 94.54(5) . 3_785
O1 Cu1 N14S 85.46(5) 3_785 3_785
O2 Cu1 N14S 93.66(5) 3_785 .
O2 Cu1 N14S 86.34(5) . .
O1 Cu1 N14S 85.45(5) . .
O1 Cu1 N14S 94.54(5) 3_785 .
N14S Cu1 N14S 180.00(5) 3_785 .
C2 O1 Cu1 123.13(11) . .
F3 C1 F1 112.5(5) . .
F1A C1 F2A 108.9(5) . .
F3 C1 F2 107.1(4) . .
F1 C1 F2 102.9(5) . .
F1A C1 F3A 105.0(5) . .
F2A C1 F3A 103.4(4) . .
F3 C1 C2 113.9(4) . .
F1A C1 C2 116.6(4) . .
F1 C1 C2 112.0(4) . .
F2A C1 C2 113.0(3) . .
F2 C1 C2 107.6(3) . .
F3A C1 C2 108.8(4) . .
O1 C2 C3 128.56(16) . .
O1 C2 C1 113.74(16) . .
C3 C2 C1 117.69(16) . .
C2 C3 C4 122.02(16) . .
O2 C4 C3 128.58(16) . .
O2 C4 C5 113.80(15) . .
C3 C4 C5 117.62(16) . .
F6 C5 F5 106.1(6) . .
F6 C5 F4 109.1(6) . .
F5 C5 F4 103.6(7) . .
F6A C5 F4A 108.2(7) . .
F6A C5 F5A 106.7(5) . .
F4A C5 F5A 107.1(4) . .
F6 C5 C4 111.4(4) . .
F6A C5 C4 112.2(5) . .
F5 C5 C4 112.0(5) . .
F4 C5 C4 114.1(5) . .
F4A C5 C4 110.5(4) . .
F5A C5 C4 112.0(4) . .
C4 O2 Cu1 122.80(11) . .
O3 Cu2 O6 178.42(5) . .
O3 Cu2 O1S 85.59(5) . .
O6 Cu2 O1S 94.57(5) . .
O3 Cu2 O1R 92.50(5) . .
O6 Cu2 O1R 87.41(5) . .
O1S Cu2 O1R 176.54(4) . .
O3 Cu2 O4 86.17(5) . .
O6 Cu2 O4 92.29(5) . .
O1S Cu2 O4 81.75(5) . .
O1R Cu2 O4 101.02(5) . .
O3 Cu2 O5 95.14(5) . .
O6 Cu2 O5 86.40(5) . .
O1S Cu2 O5 97.21(5) . .
O1R Cu2 O5 80.07(5) . .
O4 Cu2 O5 178.26(4) . .
C7 O3 Cu2 128.18(12) . .
F9A C6 F7A 114.7(9) . .
F8 C6 F7 106.7(8) . .
F9A C6 F8A 101.2(8) . .
F7A C6 F8A 105.9(8) . .
F8 C6 F9 111.4(7) . .
F7 C6 F9 99.5(7) . .
F9A C6 C7 113.7(7) . .
F8 C6 C7 114.6(6) . .
F7A C6 C7 113.5(6) . .
F7 C6 C7 110.5(6) . .
F8A C6 C7 106.5(5) . .
F9 C6 C7 113.0(5) . .
O3 C7 C8 129.30(18) . .
O3 C7 C6 113.00(18) . .
C8 C7 C6 117.67(17) . .
C7 C8 C9 122.38(18) . .
O4 C9 C8 128.10(19) . .
O4 C9 C10 113.59(18) . .
C8 C9 C10 118.31(18) . .
F10 C10 F11 107.3(2) . .
F10 C10 F12 106.8(2) . .
F11 C10 F12 107.4(2) . .
F10 C10 C9 114.38(19) . .
F11 C10 C9 110.9(2) . .
F12 C10 C9 109.88(18) . .
C9 O4 Cu2 122.11(13) . .
C12 O5 Cu2 121.43(13) . .
F14 C11 F15 107.3(2) . .
F14 C11 F13 106.9(2) . .
F15 C11 F13 106.4(2) . .
F14 C11 C12 111.9(2) . .
F15 C11 C12 114.10(18) . .
F13 C11 C12 109.83(17) . .
O5 C12 C13 128.35(19) . .
O5 C12 C11 113.74(18) . .
C13 C12 C11 117.89(17) . .
C14 C13 C12 122.57(17) . .
O6 C14 C13 129.30(17) . .
O6 C14 C15 112.49(17) . .
C13 C14 C15 118.21(17) . .
F17A C15 F18A 115.5(7) . .
F17A C15 F16A 92.9(7) . .
F18A C15 F16A 107.2(6) . .
F18 C15 F17 104.2(4) . .
F18 C15 F16 116.9(5) . .
F17 C15 F16 97.3(4) . .
F17A C15 C14 115.7(6) . .
F18A C15 C14 115.7(4) . .
F18 C15 C14 113.9(3) . .
F16A C15 C14 106.4(4) . .
F17 C15 C14 108.1(3) . .
F16 C15 C14 114.2(4) . .
C14 O6 Cu2 127.73(12) . .
O8 Cu3 O8 180.0 . 3_675
O8 Cu3 O7 87.53(4) . 3_675
O8 Cu3 O7 92.47(4) 3_675 3_675
O8 Cu3 O7 92.47(4) . .
O8 Cu3 O7 87.53(4) 3_675 .
O7 Cu3 O7 180.0 3_675 .
O8 Cu3 N14R 92.95(5) . 3_675
O8 Cu3 N14R 87.05(5) 3_675 3_675
O7 Cu3 N14R 89.55(5) 3_675 3_675
O7 Cu3 N14R 90.45(5) . 3_675
O8 Cu3 N14R 87.05(5) . .
O8 Cu3 N14R 92.95(5) 3_675 .
O7 Cu3 N14R 90.45(5) 3_675 .
O7 Cu3 N14R 89.55(5) . .
N14R Cu3 N14R 180.0 3_675 .
C17 O7 Cu3 124.11(10) . .
F20 C16 F19 108.30(17) . .
F20 C16 F21 107.30(16) . .
F19 C16 F21 105.89(14) . .
F20 C16 C17 112.81(14) . .
F19 C16 C17 110.06(14) . .
F21 C16 C17 112.16(15) . .
O7 C17 C18 128.48(15) . .
O7 C17 C16 115.24(14) . .
C18 C17 C16 116.25(14) . .
C19 C18 C17 121.71(15) . .
O8 C19 C18 128.79(15) . .
O8 C19 C20 112.94(14) . .
C18 C19 C20 118.26(15) . .
F22 C20 F23 109.6(9) . .
F22A C20 F24A 108.3(9) . .
F22 C20 F24 106.7(11) . .
F23 C20 F24 105.4(8) . .
F22A C20 F23A 107.9(11) . .
F24A C20 F23A 104.3(10) . .
F22A C20 C19 114.0(6) . .
F22 C20 C19 109.5(9) . .
F23 C20 C19 112.2(5) . .
F24A C20 C19 110.5(5) . .
F24 C20 C19 113.1(6) . .
F23A C20 C19 111.4(9) . .
C19 O8 Cu3 124.28(10) . .
N2R O1R Cu2 125.29(10) . .
O1R N2R C11R 125.08(14) . .
O1R N2R C3R 121.51(13) . .
C11R N2R C3R 111.96(14) . .
N2R C3R C4R 110.79(15) . .
N2R C3R C5R 105.79(14) . .
C4R C3R C5R 110.68(16) . .
N2R C3R C6R 99.64(13) . .
C4R C3R C6R 115.29(15) . .
C5R C3R C6R 113.70(16) . .
N9R C6R C7R 110.55(15) . .
N9R C6R C8R 105.65(14) . .
C7R C6R C8R 110.92(15) . .
N9R C6R C3R 99.71(13) . .
C7R C6R C3R 115.57(15) . .
C8R C6R C3R 113.41(16) . .
O10R N9R C11R 125.31(14) . .
O10R N9R C6R 122.70(14) . .
C11R N9R C6R 111.32(14) . .
N2R C11R N9R 108.14(14) . .
N2R C11R C12R 126.49(15) . .
N9R C11R C12R 125.37(15) . .
C19R C12R C13R 104.44(14) . .
C19R C12R C11R 126.72(16) . .
C13R C12R C11R 128.71(16) . .
N14R C13R C12R 111.51(15) . .
C13R N14R N15R 104.77(13) . .
C13R N14R Cu3 118.32(11) . .
N15R N14R Cu3 136.86(10) . .
C19R N15R N14R 112.22(14) . .
C19R N15R C16R 125.85(14) . .
N14R N15R C16R 121.69(13) . .
N15R C16R C17R 113.92(15) . .
C18R C17R C16R 112.73(16) . .
N15R C19R C12R 107.05(15) . .
N2S O1S Cu2 123.81(10) . .
O1S N2S C11S 124.98(14) . .
O1S N2S C3S 121.56(14) . .
C11S N2S C3S 111.68(15) . .
N2S C3S C4S 111.20(16) . .
N2S C3S C5S 105.44(15) . .
C4S C3S C5S 110.35(17) . .
N2S C3S C6S 99.61(14) . .
C4S C3S C6S 115.70(16) . .
C5S C3S C6S 113.58(17) . .
N9S C6S C7S 110.14(17) . .
N9S C6S C8S 105.66(16) . .
C7S C6S C8S 110.68(16) . .
N9S C6S C3S 99.78(13) . .
C7S C6S C3S 115.64(17) . .
C8S C6S C3S 113.89(17) . .
O10S N9S C11S 125.26(16) . .
O10S N9S C6S 123.01(15) . .
C11S N9S C6S 111.21(15) . .
N2S C11S N9S 108.50(15) . .
N2S C11S C12S 125.86(16) . .
N9S C11S C12S 125.61(16) . .
C19S C12S C13S 104.79(15) . .
C19S C12S C11S 126.17(16) . .
C13S C12S C11S 129.03(16) . .
N14S C13S C12S 111.03(15) . .
C13S N14S N15S 105.02(14) . .
C13S N14S Cu1 123.01(11) . .
N15S N14S Cu1 131.61(11) . .
C19S N15S N14S 112.26(14) . .
C19S N15S C16S 125.70(15) . .
N14S N15S C16S 122.04(14) . .
N15S C16S C17S 112.31(15) . .
C16S C17S C18S 111.10(19) . .
N15S C19S C12S 106.90(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9739(11) 3_785
Cu1 O2 1.9739(11) .
Cu1 O1 1.9759(12) .
Cu1 O1 1.9759(12) 3_785
Cu1 N14S 2.3987(14) 3_785
Cu1 N14S 2.3988(14) .
O1 C2 1.255(2) .
C1 F3 1.229(6) .
C1 F1A 1.272(7) .
C1 F1 1.288(7) .
C1 F2A 1.310(6) .
C1 F2 1.341(6) .
C1 F3A 1.352(7) .
C1 C2 1.536(3) .
C2 C3 1.387(3) .
C3 C4 1.390(3) .
C4 O2 1.254(2) .
C4 C5 1.530(3) .
C5 F6 1.215(9) .
C5 F6A 1.305(9) .
C5 F5 1.312(9) .
C5 F4 1.326(9) .
C5 F4A 1.343(7) .
C5 F5A 1.387(7) .
Cu2 O3 1.9618(12) .
Cu2 O6 1.9668(12) .
Cu2 O1S 2.0591(13) .
Cu2 O1R 2.0626(12) .
Cu2 O4 2.2183(14) .
Cu2 O5 2.2226(14) .
O3 C7 1.255(2) .
C6 F9A 1.164(13) .
C6 F8 1.270(11) .
C6 F7A 1.267(11) .
C6 F7 1.343(14) .
C6 F8A 1.379(10) .
C6 F9 1.448(13) .
C6 C7 1.532(3) .
C7 C8 1.382(3) .
C8 C9 1.394(3) .
C9 O4 1.243(2) .
C9 C10 1.533(3) .
C10 F10 1.324(3) .
C10 F11 1.327(3) .
C10 F12 1.329(3) .
O5 C12 1.242(2) .
C11 F14 1.314(3) .
C11 F15 1.324(3) .
C11 F13 1.328(3) .
C11 C12 1.540(3) .
C12 C13 1.392(3) .
C13 C14 1.382(3) .
C14 O6 1.260(2) .
C14 C15 1.531(3) .
C15 F17A 1.149(10) .
C15 F18A 1.217(8) .
C15 F18 1.263(6) .
C15 F16A 1.380(8) .
C15 F17 1.375(5) .
C15 F16 1.433(8) .
Cu3 O8 1.9569(11) .
Cu3 O8 1.9569(11) 3_675
Cu3 O7 1.9739(11) 3_675
Cu3 O7 1.9740(11) .
Cu3 N14R 2.4510(14) 3_675
Cu3 N14R 2.4510(14) .
O7 C17 1.248(2) .
C16 F20 1.309(2) .
C16 F19 1.332(2) .
C16 F21 1.334(2) .
C16 C17 1.534(2) .
C17 C18 1.397(2) .
C18 C19 1.376(2) .
C19 O8 1.261(2) .
C19 C20 1.535(2) .
C20 F22A 1.289(12) .
C20 F22 1.29(2) .
C20 F23 1.307(9) .
C20 F24A 1.333(9) .
C20 F24 1.329(12) .
C20 F23A 1.337(19) .
O1R N2R 1.3062(19) .
N2R C11R 1.336(2) .
N2R C3R 1.506(2) .
C3R C4R 1.519(3) .
C3R C5R 1.528(3) .
C3R C6R 1.551(2) .
C6R N9R 1.506(2) .
C6R C7R 1.522(2) .
C6R C8R 1.532(3) .
N9R O10R 1.273(2) .
N9R C11R 1.356(2) .
C11R C12R 1.435(2) .
C12R C19R 1.390(2) .
C12R C13R 1.408(2) .
C13R N14R 1.325(2) .
N14R N15R 1.369(2) .
N15R C19R 1.334(2) .
N15R C16R 1.470(2) .
C16R C17R 1.514(2) .
C17R C18R 1.513(3) .
O1S N2S 1.3049(19) .
N2S C11S 1.333(2) .
N2S C3S 1.505(2) .
C3S C4S 1.518(3) .
C3S C5S 1.533(3) .
C3S C6S 1.552(3) .
C6S N9S 1.505(2) .
C6S C7S 1.524(3) .
C6S C8S 1.528(3) .
N9S O10S 1.271(2) .
N9S C11S 1.354(2) .
C11S C12S 1.438(2) .
C12S C19S 1.388(2) .
C12S C13S 1.407(2) .
C13S N14S 1.326(2) .
N14S N15S 1.365(2) .
N15S C19S 1.332(2) .
N15S C16S 1.468(2) .
C16S C17S 1.505(3) .
C17S C18S 1.524(3) .
