#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:39:31 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171226 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036691.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_7036691
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                 126.2210(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                   25.8393(15)
_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 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.990
_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            76271
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.527
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_type   none
_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         0.569
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0735P)²+3.3312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8519
_reflns_number_total             10960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03441h2.cif
_cod_data_source_block           220-p
_cod_depositor_comments
'Adding full bibliography for 7036688--7036694.cif.'
_cod_original_cell_volume        6134.5(6)
_cod_database_code               7036691
_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 0.04300(14) Uani 1 2 d S U P . .
O1 O 0.97553(7) 1.43146(16) -0.08515(8) 0.0507(4) Uani 1 1 d . U . . .
C1 C 0.95701(15) 1.2780(4) -0.16569(15) 0.0789(9) Uani 1 1 d . U . . .
F1 F 0.9543(5) 1.1432(7) -0.1748(4) 0.141(5) Uani 0.5 1 d . U P A 1
F2 F 0.9864(4) 1.3220(14) -0.1841(4) 0.151(3) Uani 0.5 1 d . U P A 1
F3 F 0.9128(4) 1.3335(13) -0.2013(4) 0.143(5) Uani 0.5 1 d . U P A 1
F1A F 0.9768(4) 1.1841(12) -0.1790(4) 0.141(4) Uani 0.5 1 d . U P A 2
F2A F 0.9563(5) 1.3848(9) -0.1989(3) 0.133(3) Uani 0.5 1 d . U P A 2
F3A F 0.9056(4) 1.2555(15) -0.1922(5) 0.156(5) Uani 0.5 1 d . U P A 2
C2 C 0.98665(10) 1.3142(3) -0.09459(12) 0.0526(6) Uani 1 1 d . U . . .
C3 C 1.02087(11) 1.2148(3) -0.04948(13) 0.0641(7) Uani 1 1 d . U . . .
H3A H 1.0248 1.1295 -0.0638 0.077 Uiso 1 1 calc R U . . .
C4 C 1.04922(10) 1.2370(2) 0.01562(12) 0.0530(6) Uani 1 1 d . U . . .
C5 C 1.08444(13) 1.1181(3) 0.06100(16) 0.0797(10) Uani 1 1 d . U . . .
F4 F 1.0627(3) 1.0028(7) 0.0412(5) 0.103(3) Uani 0.5 1 d . U P B 1
F5 F 1.1149(6) 1.1464(10) 0.1141(3) 0.265(8) Uani 0.5 1 d . U P B 1
F6 F 1.1254(3) 1.0934(7) 0.0466(5) 0.161(3) Uani 0.5 1 d . U P B 1
F4A F 1.0724(2) 1.1030(5) 0.1066(2) 0.0862(13) Uani 0.5 1 d . U P B 2
F5A F 1.13328(17) 1.1397(7) 0.0948(3) 0.0906(18) Uani 0.5 1 d . U P B 2
F6A F 1.0716(4) 0.9978(7) 0.0355(4) 0.121(4) Uani 0.5 1 d . U P B 2
O2 O 1.04992(6) 1.34301(15) 0.04395(7) 0.0465(4) Uani 1 1 d . U . . .
Cu2 Cu 0.75204(2) 1.25158(3) 0.00089(2) 0.03983(12) Uani 1 1 d . U . . .
O3 O 0.70683(7) 1.09972(17) -0.00407(9) 0.0558(4) Uani 1 1 d . U . . .
C6 C 0.67747(15) 0.8824(3) 0.0030(2) 0.0805(9) Uani 1 1 d . U . . .
F7 F 0.6448(5) 0.8743(11) -0.0651(4) 0.146(4) Uani 0.5 1 d . U P C 1
F8 F 0.6465(5) 0.9125(12) 0.0163(7) 0.136(5) Uani 0.5 1 d . U P C 1
F9 F 0.6944(5) 0.7411(10) 0.0120(5) 0.0739(16) Uani 0.5 1 d . U P C 1
F7A F 0.6336(3) 0.9137(9) -0.0454(6) 0.126(4) Uani 0.5 1 d . U P C 2
F8A F 0.6699(5) 0.8889(15) 0.0528(5) 0.137(4) Uani 0.5 1 d . U P C 2
F9A F 0.6891(6) 0.7694(11) 0.0091(7) 0.124(4) Uani 0.5 1 d . U P C 2
C7 C 0.72332(12) 0.9848(2) 0.02389(14) 0.0566(6) Uani 1 1 d . U . . .
C8 C 0.77592(12) 0.9424(3) 0.07027(15) 0.0660(7) Uani 1 1 d . U . . .
H8A H 0.7819 0.8521 0.0868 0.079 Uiso 1 1 calc R U . . .
C9 C 0.82030(12) 1.0284(3) 0.09332(13) 0.0601(6) Uani 1 1 d . U . . .
C10 C 0.87655(15) 0.9706(4) 0.14273(17) 0.0863(10) Uani 1 1 d . U . . .
F10 F 0.87741(11) 0.8485(3) 0.16421(14) 0.1405(11) Uani 1 1 d . U . . .
F11 F 0.90439(11) 1.0544(3) 0.19287(13) 0.1449(11) Uani 1 1 d . U . . .
F12 F 0.90384(10) 0.9600(3) 0.11772(14) 0.1275(9) Uani 1 1 d . U . . .
O4 O 0.82021(8) 1.15174(18) 0.07829(8) 0.0594(4) Uani 1 1 d . U . . .
O5 O 0.68433(8) 1.35134(18) -0.07690(9) 0.0589(4) Uani 1 1 d . U . . .
C11 C 0.62787(14) 1.5336(4) -0.14020(17) 0.0805(9) Uani 1 1 d . U . . .
F13 F 0.6035(5) 1.5565(11) -0.1078(7) 0.0875(19) Uani 0.5 1 d . U P D 1
F14 F 0.5978(6) 1.4372(17) -0.1822(7) 0.115(4) Uani 0.5 1 d . U P D 1
F15 F 0.6258(8) 1.6690(16) -0.1639(8) 0.111(3) Uani 0.5 1 d . U P D 1
F13A F 0.6293(9) 1.6367(19) -0.1629(11) 0.170(6) Uani 0.5 1 d . U P D 2
F14A F 0.6004(7) 1.5449(17) -0.1210(8) 0.146(5) Uani 0.5 1 d . U P D 2
F15A F 0.5985(8) 1.466(2) -0.1958(8) 0.150(6) Uani 0.5 1 d . U P D 2
C12 C 0.68429(11) 1.4747(3) -0.09130(12) 0.0566(6) Uani 1 1 d . U . . .
C13 C 0.72862(12) 1.5611(3) -0.06806(14) 0.0617(7) Uani 1 1 d . U . . .
H13A H 0.7227 1.6514 -0.0845 0.074 Uiso 1 1 calc R U . . .
C14 C 0.78106(11) 1.5188(2) -0.02166(14) 0.0541(6) Uani 1 1 d . U . . .
C15 C 0.82720(15) 1.6218(3) 0.0011(2) 0.0793(9) Uani 1 1 d . U . . .
F16 F 0.8094(4) 1.7632(8) -0.0143(4) 0.0741(15) Uani 0.5 1 d . U P E 1
F17 F 0.8544(3) 1.6414(7) 0.0682(3) 0.103(2) Uani 0.5 1 d . U P E 1
F18 F 0.8634(3) 1.5816(7) -0.0033(4) 0.095(2) Uani 0.5 1 d . U P E 1
F16A F 0.8361(4) 1.6129(9) -0.0488(5) 0.168(4) Uani 0.5 1 d . U P E 2
F17A F 0.8154(5) 1.7310(9) -0.0115(7) 0.127(4) Uani 0.5 1 d . U P E 2
F18A F 0.8701(3) 1.5935(9) 0.0488(6) 0.182(5) Uani 0.5 1 d . U P E 2
O6 O 0.79761(7) 1.40372(16) 0.00628(9) 0.0531(4) Uani 1 1 d . U . . .
Cu3 Cu 0.5000 1.0000 0.0000 0.04304(14) Uani 1 2 d S U P . .
O7 O 0.44949(6) 1.15706(15) -0.04125(7) 0.0457(4) Uani 1 1 d . U . . .
C16 C 0.40901(13) 1.3729(3) -0.05322(15) 0.0717(8) Uani 1 1 d . U . . .
F19 F 0.4332(4) 1.4735(11) -0.0534(6) 0.125(4) Uani 0.5 1 d . U P F 1
F20 F 0.3711(2) 1.3342(9) -0.1095(3) 0.102(2) Uani 0.5 1 d . U P F 1
F21 F 0.3806(2) 1.4164(6) -0.0289(2) 0.0700(13) Uani 0.5 1 d . U P F 1
F19A F 0.3948(7) 1.3640(13) -0.1105(4) 0.310(10) Uani 0.5 1 d . U P F 2
F20A F 0.3702(4) 1.3926(11) -0.0555(8) 0.253(7) Uani 0.5 1 d . U P F 2
F21A F 0.4352(4) 1.4930(9) -0.0384(5) 0.094(3) Uani 0.5 1 d . U P F 2
C17 C 0.44741(10) 1.2552(2) -0.01109(12) 0.0525(6) Uani 1 1 d . U . . .
C18 C 0.47545(11) 1.2703(3) 0.05473(13) 0.0665(8) Uani 1 1 d . U . . .
H18A H 0.4683 1.3482 0.0705 0.080 Uiso 1 1 calc R U . . .
C19 C 0.51340(10) 1.1752(3) 0.09776(12) 0.0517(6) Uani 1 1 d . U . . .
C20 C 0.54314(14) 1.2027(4) 0.16970(14) 0.0754(9) Uani 1 1 d . U . . .
F22 F 0.5908(4) 1.2510(16) 0.1927(6) 0.165(6) Uani 0.5 1 d . U P G 1
F23 F 0.5465(5) 1.0908(8) 0.2008(4) 0.116(3) Uani 0.5 1 d . U P G 1
F24 F 0.5179(5) 1.2904(14) 0.1814(5) 0.112(4) Uani 0.5 1 d . U P G 1
F22A F 0.5340(6) 1.3221(15) 0.1827(6) 0.166(7) Uani 0.5 1 d . U P G 2
F23A F 0.5939(4) 1.1887(15) 0.2009(5) 0.126(4) Uani 0.5 1 d . U P G 2
F24A F 0.5285(5) 1.1165(14) 0.1938(5) 0.171(5) Uani 0.5 1 d . U P G 2
O8 O 0.52769(6) 1.06544(16) 0.08606(7) 0.0482(4) Uani 1 1 d . U . . .
O1R O 0.73290(7) 1.38814(17) 0.05303(8) 0.0525(4) Uani 1 1 d . U . . .
N2R N 0.74112(8) 1.3623(2) 0.10765(9) 0.0495(5) Uani 1 1 d . U . . .
C3R C 0.78835(10) 1.4244(3) 0.16916(12) 0.0548(6) Uani 1 1 d . U . . .
C4R C 0.84013(11) 1.4121(3) 0.17356(14) 0.0681(7) Uani 1 1 d . U . . .
H4RA H 0.8702 1.4527 0.2135 0.102 Uiso 1 1 calc R U . . .
H4RB H 0.8478 1.3152 0.1722 0.102 Uiso 1 1 calc R U . . .
H4RC H 0.8356 1.4606 0.1378 0.102 Uiso 1 1 calc R U . . .
C5R C 0.77336(12) 1.5764(3) 0.16773(14) 0.0685(7) Uani 1 1 d . U . . .
H5RA H 0.8026 1.6222 0.2066 0.103 Uiso 1 1 calc R U . . .
H5RB H 0.7677 1.6218 0.1307 0.103 Uiso 1 1 calc R U . . .
H5RC H 0.7402 1.5815 0.1649 0.103 Uiso 1 1 calc R U . . .
C6R C 0.78659(11) 1.3350(3) 0.21771(12) 0.0580(6) Uani 1 1 d . U . . .
C7R C 0.80310(14) 1.4086(3) 0.27897(14) 0.0758(8) Uani 1 1 d . U . . .
H7RA H 0.8415 1.4309 0.3044 0.114 Uiso 1 1 calc R U . . .
H7RB H 0.7822 1.4933 0.2680 0.114 Uiso 1 1 calc R U . . .
H7RC H 0.7961 1.3486 0.3034 0.114 Uiso 1 1 calc R U . . .
C8R C 0.81652(13) 1.1968(3) 0.23334(14) 0.0728(8) Uani 1 1 d . U . . .
H8RA H 0.8554 1.2133 0.2594 0.109 Uiso 1 1 calc R U . . .
H8RB H 0.8079 1.1383 0.2567 0.109 Uiso 1 1 calc R U . . .
H8RC H 0.8052 1.1512 0.1938 0.109 Uiso 1 1 calc R U . . .
N9R N 0.72711(9) 1.2995(2) 0.17754(10) 0.0568(5) Uani 1 1 d . U . . .
O10R O 0.70365(9) 1.2526(2) 0.20139(10) 0.0749(6) Uani 1 1 d . U . . .
C11R C 0.70530(10) 1.3042(2) 0.11436(11) 0.0493(5) Uani 1 1 d . U . . .
C12R C 0.65234(9) 1.2534(2) 0.06339(12) 0.0473(5) Uani 1 1 d . U . . .
C13R C 0.61535(10) 1.1752(3) 0.06756(13) 0.0531(6) Uani 1 1 d . U . . .
H13B H 0.6214 1.1491 0.1063 0.064 Uiso 1 1 calc R U . . .
N14R N 0.57137(8) 1.1432(2) 0.01037(11) 0.0545(5) Uani 1 1 d . U . . .
N15R N 0.57971(8) 1.2003(2) -0.03156(10) 0.0566(5) Uani 1 1 d D U . . .
C16R C 0.5432(2) 1.1644(6) -0.1026(2) 0.0625(14) Uani 0.705(5) 1 d D U P H 1
H16A H 0.5611 1.1938 -0.1222 0.075 Uiso 0.705(5) 1 calc R U P H 1
H16T H 0.5387 1.0636 -0.1072 0.075 Uiso 0.705(5) 1 calc R U P H 1
C17R C 0.48773(16) 1.2309(4) -0.13840(19) 0.0681(12) Uani 0.705(5) 1 d D U P H
1
H17A H 0.4668 1.2052 -0.1838 0.082 Uiso 0.705(5) 1 calc R U P H 1
H17B H 0.4684 1.1950 -0.1215 0.082 Uiso 0.705(5) 1 calc R U P H 1
C18R C 0.4904(2) 1.3809(5) -0.1331(3) 0.0983(18) Uani 0.705(5) 1 d D U P H 1
H18B H 0.4539 1.4184 -0.1568 0.147 Uiso 0.705(5) 1 calc R U P H 1
H18C H 0.5104 1.4070 -0.0883 0.147 Uiso 0.705(5) 1 calc R U P H 1
H18D H 0.5088 1.4172 -0.1506 0.147 Uiso 0.705(5) 1 calc R U P H 1
C16A C 0.5348(5) 1.2212(14) -0.0941(5) 0.061(3) Uani 0.295(5) 1 d D U P H 2
H16B H 0.5280 1.3205 -0.1033 0.074 Uiso 0.295(5) 1 calc R U P H 2
H16C H 0.5025 1.1787 -0.1012 0.074 Uiso 0.295(5) 1 calc R U P H 2
C17A C 0.5476(6) 1.154(2) -0.1375(6) 0.142(8) Uani 0.295(5) 1 d D U P H 2
H17C H 0.5520 1.0537 -0.1301 0.171 Uiso 0.295(5) 1 calc R U P H 2
H17D H 0.5815 1.1917 -0.1278 0.171 Uiso 0.295(5) 1 calc R U P H 2
C18A C 0.4995(8) 1.185(3) -0.2089(6) 0.234(16) Uani 0.295(5) 1 d D U P H 2
H18E H 0.5070 1.1427 -0.2370 0.351 Uiso 0.295(5) 1 calc R U P H 2
H18F H 0.4661 1.1465 -0.2182 0.351 Uiso 0.295(5) 1 calc R U P H 2
H18G H 0.4956 1.2841 -0.2159 0.351 Uiso 0.295(5) 1 calc R U P H 2
C19R C 0.62696(9) 1.2672(2) -0.00150(12) 0.0513(6) Uani 1 1 d . U . . .
H19A H 0.6405 1.3150 -0.0210 0.062 Uiso 1 1 calc R U . . .
O1S O 0.76859(6) 1.11331(17) -0.05308(8) 0.0524(4) Uani 1 1 d . U . . .
N2S N 0.75873(8) 1.1419(2) -0.10830(9) 0.0497(5) Uani 1 1 d . U . . .
C3S C 0.71101(10) 1.0795(3) -0.16957(12) 0.0559(6) Uani 1 1 d . U . . .
C4S C 0.65999(11) 1.0877(3) -0.17213(14) 0.0702(8) Uani 1 1 d . U . . .
H4SA H 0.6297 1.0471 -0.2119 0.105 Uiso 1 1 calc R U . . .
H4SB H 0.6657 1.0374 -0.1361 0.105 Uiso 1 1 calc R U . . .
H4SC H 0.6520 1.1839 -0.1700 0.105 Uiso 1 1 calc R U . . .
C5S C 0.72686(12) 0.9289(3) -0.16914(15) 0.0690(7) Uani 1 1 d . U . . .
H5SA H 0.6975 0.8827 -0.2078 0.104 Uiso 1 1 calc R U . . .
H5SB H 0.7595 0.9265 -0.1675 0.104 Uiso 1 1 calc R U . . .
H5SC H 0.7337 0.8819 -0.1318 0.104 Uiso 1 1 calc R U . . .
C6S C 0.71086(11) 1.1722(3) -0.21874(12) 0.0584(6) Uani 1 1 d . U . . .
C7S C 0.69365(14) 1.1004(3) -0.28077(13) 0.0766(9) Uani 1 1 d . U . . .
H7SA H 0.6554 1.0765 -0.3055 0.115 Uiso 1 1 calc R U . . .
H7SB H 0.6996 1.1623 -0.3057 0.115 Uiso 1 1 calc R U . . .
H7SC H 0.7150 1.0169 -0.2706 0.115 Uiso 1 1 calc R U . . .
C8S C 0.68043(13) 1.3087(3) -0.23291(14) 0.0727(8) Uani 1 1 d . U . . .
H8SA H 0.6417 1.2907 -0.2580 0.109 Uiso 1 1 calc R U . . .
H8SB H 0.6924 1.3530 -0.1929 0.109 Uiso 1 1 calc R U . . .
H8SC H 0.6879 1.3691 -0.2568 0.109 Uiso 1 1 calc R U . . .
N9S N 0.76993(9) 1.2099(2) -0.18008(10) 0.0562(5) Uani 1 1 d . U . . .
O10S O 0.79224(9) 1.2595(2) -0.20470(10) 0.0749(6) Uani 1 1 d . U . . .
C11S C 0.79336(9) 1.2023(2) -0.11632(11) 0.0485(5) Uani 1 1 d . U . . .
C12S C 0.84702(9) 1.2501(2) -0.06617(11) 0.0457(5) Uani 1 1 d . U . . .
C13S C 0.88283(9) 1.3314(3) -0.07104(12) 0.0505(5) Uani 1 1 d . U . . .
H13C H 0.8749 1.3650 -0.1099 0.061 Uiso 1 1 calc R U . . .
N14S N 0.92887(8) 1.3544(2) -0.01415(10) 0.0514(5) Uani 1 1 d . U . . .
N15S N 0.92306(8) 1.2877(2) 0.02788(9) 0.0532(5) Uani 1 1 d D U . . .
C16S C 0.96846(17) 1.2767(5) 0.0959(2) 0.0625(11) Uani 0.804(5) 1 d D U P I 1
H16D H 1.0009 1.3199 0.1034 0.075 Uiso 0.804(5) 1 calc R U P I 1
H16E H 0.9766 1.1788 0.1080 0.075 Uiso 0.804(5) 1 calc R U P I 1
C17S C 0.95455(16) 1.3469(6) 0.13637(19) 0.0924(16) Uani 0.804(5) 1 d D U P I 1
H17E H 0.9204 1.3090 0.1260 0.111 Uiso 0.804(5) 1 calc R U P I 1
H17F H 0.9493 1.4462 0.1267 0.111 Uiso 0.804(5) 1 calc R U P I 1
C18S C 1.0002(2) 1.3255(8) 0.2084(2) 0.134(3) Uani 0.804(5) 1 d D U P I 1
H18H H 0.9904 1.3715 0.2336 0.201 Uiso 0.804(5) 1 calc R U P I 1
H18I H 1.0050 1.2272 0.2181 0.201 Uiso 0.804(5) 1 calc R U P I 1
H18J H 1.0339 1.3642 0.2188 0.201 Uiso 0.804(5) 1 calc R U P I 1
C16B C 0.9572(6) 1.3390(18) 0.0986(7) 0.056(4) Uani 0.196(5) 1 d D U P I 2
H16F H 0.9613 1.4398 0.0994 0.067 Uiso 0.196(5) 1 calc R U P I 2
H16G H 0.9379 1.3172 0.1173 0.067 Uiso 0.196(5) 1 calc R U P I 2
C17B C 1.0128(5) 1.2720(13) 0.1382(7) 0.063(4) Uani 0.196(5) 1 d D U P I 2
H17G H 1.0317 1.3004 0.1831 0.075 Uiso 0.196(5) 1 calc R U P I 2
H17H H 1.0339 1.3065 0.1235 0.075 Uiso 0.196(5) 1 calc R U P I 2
C18B C 1.0115(8) 1.1139(14) 0.1351(10) 0.111(8) Uani 0.196(5) 1 d D U P I 2
H18K H 1.0484 1.0783 0.1615 0.166 Uiso 0.196(5) 1 calc R U P I 2
H18L H 0.9915 1.0785 0.1507 0.166 Uiso 0.196(5) 1 calc R U P I 2
H18M H 0.9937 1.0846 0.0910 0.166 Uiso 0.196(5) 1 calc R U P I 2
C19S C 0.87504(9) 1.2252(3) -0.00145(12) 0.0505(5) Uani 1 1 d . U . . .
H19B H 0.8626 1.1736 0.0183 0.061 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 92.24(6) 3_785 3_785
O2 Cu1 O1 87.76(6) . 3_785
O2 Cu1 O1 87.76(6) 3_785 .
O2 Cu1 O1 92.24(6) . .
O1 Cu1 O1 180.0 3_785 .
O2 Cu1 N14S 87.58(7) 3_785 3_785
O2 Cu1 N14S 92.42(7) . 3_785
O1 Cu1 N14S 85.53(7) 3_785 3_785
O1 Cu1 N14S 94.47(7) . 3_785
O2 Cu1 N14S 92.42(7) 3_785 .
O2 Cu1 N14S 87.58(6) . .
O1 Cu1 N14S 94.47(7) 3_785 .
O1 Cu1 N14S 85.53(7) . .
N14S Cu1 N14S 180.0 3_785 .
C2 O1 Cu1 123.74(16) . .
F1A C1 F3A 111.1(8) . .
F3 C1 F2 105.7(8) . .
F3 C1 F1 112.1(8) . .
F2 C1 F1 103.9(7) . .
F1A C1 F2A 102.3(7) . .
F3A C1 F2A 103.5(7) . .
F3 C1 C2 114.2(6) . .
F1A C1 C2 117.3(5) . .
F3A C1 C2 110.0(6) . .
F2 C1 C2 108.5(5) . .
F1 C1 C2 111.7(5) . .
F2A C1 C2 111.7(4) . .
O1 C2 C3 128.2(2) . .
O1 C2 C1 113.9(2) . .
C3 C2 C1 117.8(2) . .
C4 C3 C2 122.3(2) . .
O2 C4 C3 128.4(2) . .
O2 C4 C5 113.7(2) . .
C3 C4 C5 117.8(2) . .
F5 C5 F4 124.5(9) . .
F5A C5 F6A 113.5(6) . .
F5A C5 F4A 103.0(4) . .
F6A C5 F4A 100.4(6) . .
F5 C5 F6 97.4(10) . .
F4 C5 F6 94.2(5) . .
F5 C5 C4 116.2(4) . .
F5A C5 C4 115.2(4) . .
F4 C5 C4 113.2(5) . .
F6A C5 C4 115.0(5) . .
F4A C5 C4 107.5(3) . .
F6 C5 C4 103.6(4) . .
C4 O2 Cu1 123.60(15) . .
O3 Cu2 O6 179.74(8) . .
O3 Cu2 O5 91.46(7) . .
O6 Cu2 O5 88.77(7) . .
O3 Cu2 O4 88.88(7) . .
O6 Cu2 O4 90.90(7) . .
O5 Cu2 O4 179.42(6) . .
O3 Cu2 O1S 85.42(6) . .
O6 Cu2 O1S 94.68(6) . .
O5 Cu2 O1S 97.88(6) . .
O4 Cu2 O1S 81.67(6) . .
O3 Cu2 O1R 93.31(6) . .
O6 Cu2 O1R 86.59(6) . .
O5 Cu2 O1R 80.98(6) . .
O4 Cu2 O1R 99.48(6) . .
O1S Cu2 O1R 178.29(5) . .
C7 O3 Cu2 126.54(18) . .
F9A C6 F7A 116.8(9) . .
F8 C6 F7 105.6(8) . .
F8 C6 F9 116.6(8) . .
F7 C6 F9 94.1(6) . .
F9A C6 F8A 97.0(10) . .
F7A C6 F8A 104.5(8) . .
F9A C6 C7 115.4(8) . .
F7A C6 C7 115.1(5) . .
F8 C6 C7 116.5(6) . .
F7 C6 C7 107.4(5) . .
F9 C6 C7 113.2(6) . .
F8A C6 C7 104.6(6) . .
O3 C7 C8 128.8(3) . .
O3 C7 C6 113.4(3) . .
C8 C7 C6 117.8(3) . .
C7 C8 C9 122.3(3) . .
O4 C9 C8 127.9(3) . .
O4 C9 C10 114.0(3) . .
C8 C9 C10 118.2(3) . .
F10 C10 F11 107.3(3) . .
F10 C10 F12 106.2(4) . .
F11 C10 F12 107.5(4) . .
F10 C10 C9 115.0(3) . .
F11 C10 C9 110.5(3) . .
F12 C10 C9 110.0(3) . .
C9 O4 Cu2 123.80(19) . .
C12 O5 Cu2 123.77(18) . .
F13A C11 F15A 94.5(16) . .
F13A C11 F14A 111.7(13) . .
F15A C11 F14A 107.6(12) . .
F14 C11 F13 104.2(9) . .
F14 C11 F15 117.7(12) . .
F13 C11 F15 101.7(8) . .
F13A C11 C12 112.2(11) . .
F15A C11 C12 114.9(10) . .
F14A C11 C12 114.3(9) . .
F14 C11 C12 108.5(8) . .
F13 C11 C12 107.2(6) . .
F15 C11 C12 116.1(8) . .
O5 C12 C13 128.0(3) . .
O5 C12 C11 114.0(3) . .
C13 C12 C11 118.0(3) . .
C14 C13 C12 122.1(2) . .
O6 C14 C13 128.9(2) . .
O6 C14 C15 112.9(3) . .
C13 C14 C15 118.2(2) . .
F17A C15 F18A 119.8(9) . .
F18 C15 F17 104.2(5) . .
F18 C15 F16 118.9(6) . .
F17 C15 F16 93.7(5) . .
F17A C15 F16A 89.6(8) . .
F18A C15 F16A 103.7(8) . .
F17A C15 C14 116.4(7) . .
F18A C15 C14 116.8(5) . .
F18 C15 C14 115.4(4) . .
F17 C15 C14 107.3(4) . .
F16 C15 C14 113.6(5) . .
F16A C15 C14 103.2(5) . .
C14 O6 Cu2 126.29(17) . .
O8 Cu3 O8 180.0 . 3_675
O8 Cu3 O7 92.33(6) . .
O8 Cu3 O7 87.67(6) 3_675 .
O8 Cu3 O7 87.67(6) . 3_675
O8 Cu3 O7 92.33(6) 3_675 3_675
O7 Cu3 O7 180.0 . 3_675
O8 Cu3 N14R 93.74(7) . 3_675
O8 Cu3 N14R 86.26(7) 3_675 3_675
O7 Cu3 N14R 90.91(7) . 3_675
O7 Cu3 N14R 89.09(7) 3_675 3_675
O8 Cu3 N14R 86.26(7) . .
O8 Cu3 N14R 93.74(7) 3_675 .
O7 Cu3 N14R 89.09(7) . .
O7 Cu3 N14R 90.91(7) 3_675 .
N14R Cu3 N14R 180.00(6) 3_675 .
C17 O7 Cu3 123.90(15) . .
F19 C16 F20 111.9(8) . .
F20A C16 F19A 108.3(10) . .
F20A C16 F21A 106.9(8) . .
F19A C16 F21A 97.3(10) . .
F19 C16 F21 107.3(7) . .
F20 C16 F21 102.6(5) . .
F20A C16 C17 118.9(6) . .
F19 C16 C17 112.6(6) . .
F20 C16 C17 113.2(4) . .
F19A C16 C17 111.6(5) . .
F21A C16 C17 111.5(5) . .
F21 C16 C17 108.6(3) . .
O7 C17 C18 128.4(2) . .
O7 C17 C16 114.7(2) . .
C18 C17 C16 116.9(2) . .
C19 C18 C17 122.3(2) . .
O8 C19 C18 128.1(2) . .
O8 C19 C20 113.5(2) . .
C18 C19 C20 118.4(2) . .
F22A C20 F23A 107.7(10) . .
F22A C20 F24A 105.6(10) . .
F23A C20 F24A 105.8(8) . .
F22 C20 F24 108.6(10) . .
F22 C20 F23 110.9(8) . .
F24 C20 F23 103.7(8) . .
F22A C20 C19 114.2(6) . .
F23A C20 C19 112.3(7) . .
F24A C20 C19 110.7(6) . .
F22 C20 C19 108.7(7) . .
F24 C20 C19 112.9(6) . .
F23 C20 C19 112.0(5) . .
C19 O8 Cu3 124.77(15) . .
N2R O1R Cu2 126.75(14) . .
O1R N2R C11R 125.2(2) . .
O1R N2R C3R 121.33(19) . .
C11R N2R C3R 112.3(2) . .
N2R C3R C4R 110.6(2) . .
N2R C3R C5R 105.8(2) . .
C4R C3R C5R 111.1(2) . .
N2R C3R C6R 99.43(19) . .
C4R C3R C6R 115.3(2) . .
C5R C3R C6R 113.6(2) . .
N9R C6R C8R 105.8(2) . .
N9R C6R C7R 110.3(2) . .
C8R C6R C7R 110.7(2) . .
N9R C6R C3R 99.93(19) . .
C8R C6R C3R 113.5(2) . .
C7R C6R C3R 115.6(2) . .
O10R N9R C11R 125.5(2) . .
O10R N9R C6R 122.7(2) . .
C11R N9R C6R 111.0(2) . .
N2R C11R N9R 108.5(2) . .
N2R C11R C12R 126.1(2) . .
N9R C11R C12R 125.4(2) . .
C19R C12R C13R 104.2(2) . .
C19R C12R C11R 127.0(2) . .
C13R C12R C11R 128.8(2) . .
N14R C13R C12R 111.6(2) . .
C13R N14R N15R 104.63(19) . .
C13R N14R Cu3 120.19(16) . .
N15R N14R Cu3 135.11(16) . .
C19R N15R N14R 112.1(2) . .
C19R N15R C16A 126.4(6) . .
N14R N15R C16A 117.8(6) . .
C19R N15R C16R 125.7(3) . .
N14R N15R C16R 121.2(3) . .
C17R C16R N15R 113.5(4) . .
C18R C17R C16R 112.7(4) . .
N15R C16A C17A 106.9(10) . .
C16A C17A C18A 108.5(13) . .
N15R C19R C12R 107.4(2) . .
N2S O1S Cu2 125.22(14) . .
O1S N2S C11S 125.11(19) . .
O1S N2S C3S 121.47(19) . .
C11S N2S C3S 112.1(2) . .
N2S C3S C4S 110.7(2) . .
N2S C3S C5S 105.5(2) . .
C4S C3S C5S 111.1(2) . .
N2S C3S C6S 99.44(19) . .
C4S C3S C6S 115.3(2) . .
C5S C3S C6S 113.7(2) . .
N9S C6S C8S 105.7(2) . .
N9S C6S C7S 110.0(2) . .
C8S C6S C7S 110.9(2) . .
N9S C6S C3S 99.96(18) . .
C8S C6S C3S 113.7(2) . .
C7S C6S C3S 115.5(2) . .
O10S N9S C11S 125.2(2) . .
O10S N9S C6S 123.1(2) . .
C11S N9S C6S 111.1(2) . .
N2S C11S N9S 108.5(2) . .
N2S C11S C12S 126.0(2) . .
N9S C11S C12S 125.5(2) . .
C19S C12S C13S 104.4(2) . .
C19S C12S C11S 126.7(2) . .
C13S C12S C11S 128.9(2) . .
N14S C13S C12S 111.3(2) . .
C13S N14S N15S 104.78(19) . .
C13S N14S Cu1 122.22(16) . .
N15S N14S Cu1 132.89(15) . .
C19S N15S N14S 112.23(19) . .
C19S N15S C16S 126.3(3) . .
N14S N15S C16S 121.1(3) . .
C19S N15S C16B 124.1(7) . .
N14S N15S C16B 118.3(7) . .
N15S C16S C17S 110.3(3) . .
C16S C17S C18S 110.8(4) . .
C17B C16B N15S 111.3(11) . .
C16B C17B C18B 114.0(12) . .
N15S C19S C12S 107.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9648(15) 3_785
Cu1 O2 1.9648(15) .
Cu1 O1 1.9737(16) 3_785
Cu1 O1 1.9737(16) .
Cu1 N14S 2.4234(19) 3_785
Cu1 N14S 2.4235(19) .
O1 C2 1.246(3) .
C1 F3 1.218(8) .
C1 F1A 1.244(7) .
C1 F3A 1.304(9) .
C1 F2 1.310(8) .
C1 F1 1.317(8) .
C1 F2A 1.333(9) .
C1 C2 1.534(4) .
C2 C3 1.390(4) .
C3 C4 1.380(4) .
C4 O2 1.252(3) .
C4 C5 1.535(4) .
C5 F5 1.145(7) .
C5 F5A 1.219(6) .
C5 F4 1.240(7) .
C5 F6A 1.277(7) .
C5 F4A 1.433(6) .
C5 F6 1.516(8) .
Cu2 O3 1.9639(17) .
Cu2 O6 1.9691(16) .
Cu2 O5 2.0796(19) .
Cu2 O4 2.0821(19) .
Cu2 O1S 2.1938(18) .
Cu2 O1R 2.1962(18) .
O3 C7 1.256(3) .
C6 F9A 1.129(11) .
C6 F7A 1.212(9) .
C6 F8 1.217(10) .
C6 F7 1.422(10) .
C6 F9 1.428(9) .
C6 F8A 1.436(10) .
C6 C7 1.527(4) .
C7 C8 1.379(4) .
C8 C9 1.386(4) .
C9 O4 1.252(3) .
C9 C10 1.515(5) .
C10 F10 1.297(4) .
C10 F11 1.325(4) .
C10 F12 1.325(5) .
O5 C12 1.248(3) .
C11 F13A 1.169(17) .
C11 F15A 1.333(17) .
C11 F14A 1.203(15) .
C11 F14 1.306(13) .
C11 F13 1.428(13) .
C11 F15 1.429(14) .
C11 C12 1.519(4) .
C12 C13 1.387(4) .
C13 C14 1.376(4) .
C14 O6 1.257(3) .
C14 C15 1.528(4) .
C15 F17A 1.100(9) .
C15 F18A 1.183(8) .
C15 F18 1.236(6) .
C15 F17 1.424(7) .
C15 F16 1.436(7) .
C15 F16A 1.468(9) .
Cu3 O8 1.9593(15) .
Cu3 O8 1.9594(15) 3_675
Cu3 O7 1.9664(14) .
Cu3 O7 1.9665(14) 3_675
Cu3 N14R 2.4551(19) 3_675
Cu3 N14R 2.4551(19) .
O7 C17 1.252(3) .
C16 F20A 1.164(10) .
C16 F19 1.220(9) .
C16 F20 1.266(7) .
C16 F19A 1.275(12) .
C16 F21A 1.330(9) .
C16 F21 1.402(6) .
C16 C17 1.530(3) .
C17 C18 1.388(4) .
C18 C19 1.378(4) .
C19 O8 1.249(3) .
C19 C20 1.535(4) .
C20 F22A 1.276(13) .
C20 F23A 1.260(10) .
C20 F24A 1.269(11) .
C20 F22 1.287(11) .
C20 F24 1.295(11) .
C20 F23 1.313(10) .
O1R N2R 1.303(3) .
N2R C11R 1.326(3) .
N2R C3R 1.502(3) .
C3R C4R 1.518(4) .
C3R C5R 1.530(4) .
C3R C6R 1.550(4) .
C6R N9R 1.502(3) .
C6R C8R 1.530(4) .
C6R C7R 1.524(4) .
N9R O10R 1.272(3) .
N9R C11R 1.351(3) .
C11R C12R 1.438(3) .
C12R C19R 1.377(4) .
C12R C13R 1.413(3) .
C13R N14R 1.317(3) .
N14R N15R 1.366(3) .
N15R C19R 1.331(3) .
N15R C16A 1.383(11) .
N15R C16R 1.521(6) .
C16R C17R 1.509(6) .
C17R C18R 1.452(6) .
C16A C17A 1.530(15) .
C17A C18A 1.564(15) .
O1S N2S 1.302(3) .
N2S C11S 1.325(3) .
N2S C3S 1.504(3) .
C3S C4S 1.519(4) .
C3S C5S 1.531(4) .
C3S C6S 1.552(4) .
C6S N9S 1.498(3) .
C6S C8S 1.526(4) .
C6S C7S 1.527(4) .
N9S O10S 1.268(3) .
N9S C11S 1.356(3) .
C11S C12S 1.436(3) .
C12S C19S 1.377(3) .
C12S C13S 1.409(3) .
C13S N14S 1.320(3) .
N14S N15S 1.361(3) .
N15S C19S 1.331(3) .
N15S C16S 1.463(4) .
N15S C16B 1.555(14) .
C16S C17S 1.503(6) .
C17S C18S 1.544(5) .
C16B C17B 1.513(14) .
C17B C18B 1.528(15) .
