#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:54:03 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716624.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_7716624
loop_
_publ_author_name
'Smirnova, Kristina A.'
'Golomolzina, Irina V.'
'Romanenko, Galina V.'
'Fokin, Sergey V.'
'Tolstikov, Svyatoslav E.'
'Letyagin, Gleb A.'
'Chernavin, Platon A.'
'Bogomyakov, Artem S.'
_publ_section_title
;
 Solvent-controlled solid-state phase transitions of a heterospin Cu(II)
 complex with imidazolyl-substituted nitronyl nitroxide.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13119
_journal_page_last               13128
_journal_paper_doi               10.1039/d4dt01861c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C25 H27 Cu F12 N4 O6.5'
_chemical_formula_weight         779.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.625(4)
_cell_length_b                   45.441(7)
_cell_length_c                   12.789(2)
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.32
_cell_measurement_theta_min      2.27
_cell_volume                     13148(4)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.1318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28221
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.270
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       prism
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Flack x determined using 1205 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.005(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8061
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0582
_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)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                3771
_reflns_number_total             8061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           200
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_original_cell_volume        13149(4)
_cod_original_formula_sum        'C25 H27 Cu F12 N4 O6.50'
_cod_database_code               7716624
_shelx_shelxl_version_number     2019/3
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Cu Cu 0.35201(4) 0.40618(2) 0.59526(8) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.3313(3) 0.36606(11) 0.6451(5) 0.0535(14) Uani 1 1 d . . . . .
C1 C 0.3188(5) 0.3290(2) 0.7694(9) 0.068(3) Uani 1 1 d . U . . .
F1A F 0.3272(18) 0.3281(4) 0.8776(14) 0.142(8) Uani 0.5 1 d . U P A 1
F2A F 0.3586(10) 0.3154(4) 0.732(3) 0.104(9) Uani 0.5 1 d . U P A 1
F3A F 0.2698(17) 0.3162(9) 0.764(4) 0.138(16) Uani 0.5 1 d . U P A 1
F1B F 0.3659(9) 0.3239(5) 0.820(3) 0.134(9) Uani 0.5 1 d . U P A 2
F2B F 0.3210(18) 0.3112(4) 0.6776(16) 0.148(10) Uani 0.5 1 d . U P A 2
F3B F 0.2736(14) 0.3186(8) 0.813(3) 0.096(14) Uani 0.5 1 d . U P A 2
C2 C 0.3135(4) 0.36119(17) 0.7348(7) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.2892(4) 0.3808(2) 0.8051(7) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.276206 0.373885 0.871265 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2834(4) 0.41031(19) 0.7814(7) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.2545(4) 0.4307(2) 0.8627(8) 0.066(3) Uani 1 1 d . . . . .
F4 F 0.2297(3) 0.41683(14) 0.9407(5) 0.104(2) Uani 1 1 d . . . . .
F5 F 0.2135(3) 0.44716(14) 0.8191(5) 0.099(2) Uani 1 1 d . . . . .
F6 F 0.2947(3) 0.44825(16) 0.9034(6) 0.133(3) Uani 1 1 d . . . . .
O2 O 0.2995(2) 0.42351(11) 0.6996(4) 0.0487(14) Uani 1 1 d . . . . .
O3 O 0.4263(3) 0.40354(14) 0.7169(6) 0.0679(18) Uani 1 1 d . . . . .
C6 C 0.4807(6) 0.4221(4) 0.8604(12) 0.098(4) Uani 1 1 d . U . . .
F7A F 0.4555(19) 0.3979(12) 0.912(4) 0.185(18) Uani 0.5 1 d . U P B 1
F8A F 0.5318(16) 0.4122(9) 0.840(3) 0.156(14) Uani 0.5 1 d . U P B 1
F9A F 0.4839(16) 0.4453(9) 0.916(3) 0.153(14) Uani 0.5 1 d . U P B 1
F7B F 0.4781(15) 0.3969(10) 0.900(3) 0.114(9) Uani 0.5 1 d . U P B 2
F8B F 0.5366(16) 0.4272(10) 0.837(4) 0.19(2) Uani 0.5 1 d . U P B 2
F9B F 0.4602(18) 0.4385(8) 0.937(3) 0.163(14) Uani 0.5 1 d . U P B 2
C7 C 0.4429(4) 0.4265(2) 0.7590(8) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.4332(4) 0.4557(2) 0.7273(8) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.446207 0.471209 0.771491 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4063(4) 0.46256(19) 0.6369(8) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.4022(6) 0.4956(2) 0.6070(10) 0.084(3) Uani 1 1 d . . . . .
F10 F 0.4313(3) 0.51274(12) 0.6720(7) 0.126(3) Uani 1 1 d . . . . .
F11 F 0.3470(3) 0.50482(12) 0.6115(8) 0.120(3) Uani 1 1 d . . . . .
F12 F 0.4222(5) 0.50002(15) 0.5140(8) 0.178(5) Uani 1 1 d . . . . .
O4 O 0.3814(2) 0.44645(11) 0.5682(4) 0.0515(14) Uani 1 1 d . . . . .
O1R O 0.5253(3) 0.34162(13) 0.2154(5) 0.0554(15) Uani 1 1 d . . . . .
N2R N 0.4784(3) 0.32583(16) 0.2278(6) 0.0562(19) Uani 1 1 d . . . . .
C3R C 0.4668(4) 0.2986(2) 0.1636(8) 0.071(3) Uani 1 1 d . . . . .
C4R C 0.5245(4) 0.2823(2) 0.1439(9) 0.085(3) Uani 1 1 d . . . . .
H4RA H 0.516651 0.264659 0.102129 0.127 Uiso 1 1 calc R U . . .
H4RB H 0.551841 0.295190 0.105898 0.127 Uiso 1 1 calc R U . . .
H4RC H 0.542165 0.276617 0.210825 0.127 Uiso 1 1 calc R U . . .
C5R C 0.4405(5) 0.3091(3) 0.0609(8) 0.089(4) Uani 1 1 d . . . . .
H5RA H 0.432076 0.292147 0.016131 0.134 Uiso 1 1 calc R U . . .
H5RB H 0.403735 0.319889 0.074675 0.134 Uiso 1 1 calc R U . . .
H5RC H 0.468648 0.322172 0.025645 0.134 Uiso 1 1 calc R U . . .
C6R C 0.4225(4) 0.2823(2) 0.2371(9) 0.071(3) Uani 1 1 d . . . . .
C7R C 0.4526(5) 0.2647(2) 0.3232(9) 0.086(3) Uani 1 1 d . . . . .
H7RA H 0.471327 0.247201 0.292774 0.129 Uiso 1 1 calc R U . . .
H7RB H 0.482800 0.276867 0.357083 0.129 Uiso 1 1 calc R U . . .
H7RC H 0.423204 0.258588 0.375073 0.129 Uiso 1 1 calc R U . . .
C8R C 0.3745(4) 0.2647(2) 0.1809(10) 0.098(4) Uani 1 1 d . . . . .
H8RA H 0.392382 0.247550 0.146983 0.147 Uiso 1 1 calc R U . . .
H8RB H 0.344902 0.258165 0.231716 0.147 Uiso 1 1 calc R U . . .
H8RC H 0.355596 0.277154 0.128046 0.147 Uiso 1 1 calc R U . . .
N9R N 0.3947(3) 0.30892(18) 0.2896(7) 0.067(2) Uani 1 1 d . . . . .
O10R O 0.3468(3) 0.30727(14) 0.3412(6) 0.080(2) Uani 1 1 d . . . . .
C11R C 0.4321(4) 0.33256(18) 0.2887(7) 0.051(2) Uani 1 1 d . . . . .
C12R C 0.4216(3) 0.35846(16) 0.3507(7) 0.0451(18) Uani 1 1 d . . . . .
C13R C 0.3960(3) 0.36088(16) 0.4454(6) 0.0407(19) Uani 1 1 d . . . . .
H13R H 0.381548 0.344852 0.485687 0.049 Uiso 1 1 calc R U . . .
N14R N 0.3939(3) 0.38973(13) 0.4752(5) 0.0426(15) Uani 1 1 d . . . . .
C15R C 0.4170(4) 0.40448(19) 0.3969(7) 0.051(2) Uani 1 1 d . . . . .
H15R H 0.420294 0.425315 0.395384 0.061 Uiso 1 1 calc R U . . .
N16R N 0.4353(3) 0.38695(15) 0.3199(5) 0.0542(19) Uani 1 1 d . . . . .
C17A C 0.4516(6) 0.3974(3) 0.2136(10) 0.093(4) Uani 0.72(2) 1 d D . P C 1
H17A H 0.486207 0.386226 0.187733 0.112 Uiso 0.72(2) 1 calc R U P C 1
H17B H 0.462416 0.418495 0.216329 0.112 Uiso 0.72(2) 1 calc R U P C 1
C18A C 0.3975(11) 0.3929(5) 0.1369(15) 0.129(7) Uani 0.72(2) 1 d D U P C 1
H18A H 0.386645 0.371784 0.135373 0.154 Uiso 0.72(2) 1 calc R U P C 1
H18B H 0.409309 0.398712 0.065316 0.154 Uiso 0.72(2) 1 calc R U P C 1
C19A C 0.3416(12) 0.4117(8) 0.171(3) 0.148(10) Uani 0.72(2) 1 d D U P C 1
H19A H 0.309161 0.408289 0.122222 0.222 Uiso 0.72(2) 1 calc R U P C 1
H19B H 0.329306 0.405693 0.241814 0.222 Uiso 0.72(2) 1 calc R U P C 1
H19C H 0.351961 0.432611 0.171785 0.222 Uiso 0.72(2) 1 calc R U P C 1
C17B C 0.4516(6) 0.3974(3) 0.2136(10) 0.093(4) Uani 0.28(2) 1 d D . P C 2
H17C H 0.491293 0.406498 0.217710 0.112 Uiso 0.28(2) 1 calc R U P C 2
H17D H 0.454879 0.380011 0.167323 0.112 Uiso 0.28(2) 1 calc R U P C 2
C18B C 0.411(2) 0.4186(12) 0.164(4) 0.129(7) Uani 0.28(2) 1 d D U P C 2
H18C H 0.428729 0.426131 0.097853 0.154 Uiso 0.28(2) 1 calc R U P C 2
H18D H 0.404026 0.435540 0.210865 0.154 Uiso 0.28(2) 1 calc R U P C 2
C19B C 0.353(3) 0.402(2) 0.141(9) 0.148(10) Uani 0.28(2) 1 d D U P C 2
H19D H 0.325040 0.415690 0.107795 0.222 Uiso 0.28(2) 1 calc R U P C 2
H19E H 0.360968 0.385588 0.094425 0.222 Uiso 0.28(2) 1 calc R U P C 2
H19F H 0.336376 0.394955 0.206929 0.222 Uiso 0.28(2) 1 calc R U P C 2
O1SA O 0.5710(18) 0.5046(8) 0.298(3) 0.122(10) Uani 0.25 1 d D U P D -1
C2SA C 0.520(3) 0.4853(13) 0.286(5) 0.100(12) Uani 0.25 1 d D U P D -1
H2SA H 0.496242 0.485809 0.350500 0.120 Uiso 0.25 1 calc R U P D -1
H2SB H 0.534236 0.464851 0.275926 0.120 Uiso 0.25 1 calc R U P D -1
C5SA C 0.566(2) 0.5247(11) 0.217(4) 0.093(9) Uani 0.25 1 d D U P D -1
H5SA H 0.599701 0.521874 0.168328 0.112 Uiso 0.25 1 calc R U P D -1
H5SB H 0.568969 0.544855 0.245689 0.112 Uiso 0.25 1 calc R U P D -1
C3SA C 0.481(3) 0.4935(15) 0.194(7) 0.103(14) Uani 0.25 1 d D U P D -1
H3SA H 0.439333 0.496728 0.216286 0.123 Uiso 0.25 1 calc R U P D -1
H3SB H 0.481493 0.478134 0.138783 0.123 Uiso 0.25 1 calc R U P D -1
C4SA C 0.509(2) 0.5223(11) 0.155(4) 0.107(11) Uani 0.25 1 d D U P D -1
H4SA H 0.517609 0.521384 0.079347 0.128 Uiso 0.25 1 calc R U P D -1
H4SB H 0.483339 0.539352 0.169396 0.128 Uiso 0.25 1 calc R U P D -1
O1SB O 0.5440(16) 0.5335(8) 0.278(3) 0.108(9) Uani 0.25 1 d D U P E -2
C2SB C 0.485(2) 0.5278(10) 0.304(5) 0.098(13) Uani 0.25 1 d D U P E -2
H2SC H 0.459236 0.543023 0.273234 0.117 Uiso 0.25 1 calc R U P E -2
H2SD H 0.480420 0.528038 0.380705 0.117 Uiso 0.25 1 calc R U P E -2
C3SB C 0.471(3) 0.4992(12) 0.262(5) 0.096(12) Uani 0.25 1 d D U P E -2
H3SC H 0.429642 0.498858 0.235737 0.115 Uiso 0.25 1 calc R U P E -2
H3SD H 0.475078 0.483810 0.316715 0.115 Uiso 0.25 1 calc R U P E -2
C4SB C 0.514(3) 0.4948(13) 0.177(5) 0.095(12) Uani 0.25 1 d D U P E -2
H4SC H 0.494581 0.498084 0.107939 0.114 Uiso 0.25 1 calc R U P E -2
H4SD H 0.529616 0.474470 0.178231 0.114 Uiso 0.25 1 calc R U P E -2
C5SB C 0.563(3) 0.5173(12) 0.195(5) 0.093(9) Uani 0.25 1 d D U P E -2
H5SC H 0.601124 0.507296 0.211129 0.112 Uiso 0.25 1 calc R U P E -2
H5SD H 0.569040 0.529846 0.132142 0.112 Uiso 0.25 1 calc R U P E -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
N14R Cu O2 170.7(3) . . ?
N14R Cu O4 93.0(2) . . ?
O2 Cu O4 87.2(2) . . ?
N14R Cu O1 90.9(2) . . ?
O2 Cu O1 90.4(2) . . ?
O4 Cu O1 169.8(3) . . ?
N14R Cu O3 99.1(3) . . ?
O2 Cu O3 90.2(2) . . ?
O4 Cu O3 85.5(2) . . ?
O1 Cu O3 84.7(2) . . ?
N14R Cu O1R 79.8(2) . 15_455 ?
O2 Cu O1R 90.9(2) . 15_455 ?
O4 Cu O1R 94.8(2) . 15_455 ?
O1 Cu O1R 95.1(2) . 15_455 ?
O3 Cu O1R 178.9(3) . 15_455 ?
C2 O1 Cu 122.6(5) . . ?
F2A C1 F3A 114(2) . . ?
F3B C1 F1B 113(2) . . ?
F2A C1 F1A 106.4(18) . . ?
F3A C1 F1A 99(2) . . ?
F3B C1 F2B 100(2) . . ?
F1B C1 F2B 106.8(18) . . ?
F2A C1 C2 115.7(11) . . ?
F3A C1 C2 111(2) . . ?
F3B C1 C2 115.2(17) . . ?
F1B C1 C2 112.7(13) . . ?
F1A C1 C2 108.8(12) . . ?
F2B C1 C2 107.8(12) . . ?
O1 C2 C3 128.2(8) . . ?
O1 C2 C1 114.5(8) . . ?
C3 C2 C1 117.3(8) . . ?
C4 C3 C2 121.5(8) . . ?
O2 C4 C3 128.1(8) . . ?
O2 C4 C5 113.4(7) . . ?
C3 C4 C5 118.5(9) . . ?
F4 C5 F5 107.2(8) . . ?
F4 C5 F6 106.6(9) . . ?
F5 C5 F6 108.1(9) . . ?
F4 C5 C4 114.1(8) . . ?
F5 C5 C4 110.9(8) . . ?
F6 C5 C4 109.8(8) . . ?
C4 O2 Cu 123.5(5) . . ?
C7 O3 Cu 118.4(6) . . ?
F9A C6 F8A 111(3) . . ?
F7B C6 F9B 102(3) . . ?
F7B C6 F8B 107(3) . . ?
F9B C6 F8B 114(3) . . ?
F9A C6 F7A 114(3) . . ?
F8A C6 F7A 101(3) . . ?
F7B C6 C7 115(2) . . ?
F9A C6 C7 113(2) . . ?
F8A C6 C7 112(2) . . ?
F9B C6 C7 110(2) . . ?
F8B C6 C7 108(2) . . ?
F7A C6 C7 106(2) . . ?
O3 C7 C8 128.8(10) . . ?
O3 C7 C6 114.8(10) . . ?
C8 C7 C6 116.4(11) . . ?
C9 C8 C7 122.6(9) . . ?
O4 C9 C8 131.3(9) . . ?
O4 C9 C10 111.0(9) . . ?
C8 C9 C10 117.6(10) . . ?
F12 C10 F10 108.3(10) . . ?
F12 C10 F11 109.0(12) . . ?
F10 C10 F11 105.0(9) . . ?
F12 C10 C9 110.9(9) . . ?
F10 C10 C9 112.7(11) . . ?
F11 C10 C9 110.7(8) . . ?
C9 O4 Cu 124.0(5) . . ?
N2R O1R Cu 122.2(5) . 7_554 ?
O1R N2R C11R 125.9(7) . . ?
O1R N2R C3R 122.2(7) . . ?
C11R N2R C3R 111.5(7) . . ?
N2R C3R C5R 106.3(8) . . ?
N2R C3R C4R 109.9(8) . . ?
C5R C3R C4R 110.2(9) . . ?
N2R C3R C6R 100.0(7) . . ?
C5R C3R C6R 114.8(9) . . ?
C4R C3R C6R 114.8(9) . . ?
N9R C6R C7R 106.6(8) . . ?
N9R C6R C8R 109.3(8) . . ?
C7R C6R C8R 112.4(9) . . ?
N9R C6R C3R 98.9(8) . . ?
C7R C6R C3R 113.4(8) . . ?
C8R C6R C3R 114.9(9) . . ?
O10R N9R C11R 125.4(8) . . ?
O10R N9R C6R 122.4(8) . . ?
C11R N9R C6R 111.4(7) . . ?
N2R C11R N9R 108.0(7) . . ?
N2R C11R C12R 129.5(7) . . ?
N9R C11R C12R 122.3(8) . . ?
C13R C12R N16R 106.0(6) . . ?
C13R C12R C11R 129.3(7) . . ?
N16R C12R C11R 124.7(8) . . ?
C12R C13R N14R 110.1(7) . . ?
C15R N14R C13R 105.3(7) . . ?
C15R N14R Cu 126.7(6) . . ?
C13R N14R Cu 127.1(5) . . ?
N14R C15R N16R 112.4(8) . . ?
C15R N16R C12R 106.2(7) . . ?
C15R N16R C17B 124.2(8) . . ?
C12R N16R C17B 127.8(8) . . ?
C15R N16R C17A 124.2(8) . . ?
C12R N16R C17A 127.8(8) . . ?
N16R C17A C18A 109.4(11) . . ?
C17A C18A C19A 111.9(17) . . ?
C18B C17B N16R 117(2) . . ?
C17B C18B C19B 107(5) . . ?
C5SA O1SA C2SA 104(4) . . ?
O1SA C2SA C3SA 114(4) . . ?
O1SA C5SA C4SA 114(4) . . ?
C2SA C3SA C4SA 102(3) . . ?
C5SA C4SA C3SA 105(4) . . ?
C5SB O1SB C2SB 113(4) . . ?
O1SB C2SB C3SB 107(4) . . ?
C2SB C3SB C4SB 104(3) . . ?
C3SB C4SB C5SB 106(4) . . ?
O1SB C5SB C4SB 104(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N14R 1.954(6) . ?
Cu O2 1.953(5) . ?
Cu O4 1.978(5) . ?
Cu O1 1.987(5) . ?
Cu O3 2.293(7) . ?
Cu O1R 2.404(6) 15_455 ?
O1 C2 1.235(9) . ?
C1 F2A 1.194(18) . ?
C1 F3A 1.25(4) . ?
C1 F3B 1.26(3) . ?
C1 F1B 1.27(2) . ?
C1 F1A 1.40(2) . ?
C1 F2B 1.43(2) . ?
C1 C2 1.533(12) . ?
C2 C3 1.381(11) . ?
C3 C4 1.380(11) . ?
C4 O2 1.259(10) . ?
C4 C5 1.539(13) . ?
C5 F4 1.307(11) . ?
C5 F5 1.315(11) . ?
C5 F6 1.317(11) . ?
O3 C7 1.233(11) . ?
C6 F7B 1.26(5) . ?
C6 F9A 1.27(4) . ?
C6 F8A 1.27(3) . ?
C6 F9B 1.31(4) . ?
C6 F8B 1.32(4) . ?
C6 F7A 1.40(6) . ?
C6 C7 1.567(17) . ?
C7 C8 1.404(14) . ?
C8 C9 1.343(13) . ?
C9 O4 1.275(11) . ?
C9 C10 1.553(13) . ?
C10 F12 1.289(13) . ?
C10 F10 1.315(12) . ?
C10 F11 1.318(11) . ?
O1R N2R 1.292(8) . ?
N2R C11R 1.340(10) . ?
N2R C3R 1.507(11) . ?
C3R C5R 1.519(14) . ?
C3R C4R 1.523(13) . ?
C3R C6R 1.560(14) . ?
C6R N9R 1.518(11) . ?
C6R C7R 1.524(14) . ?
C6R C8R 1.528(13) . ?
N9R O10R 1.270(9) . ?
N9R C11R 1.368(10) . ?
C11R C12R 1.439(11) . ?
C12R C13R 1.347(11) . ?
C12R N16R 1.388(9) . ?
C13R N14R 1.366(9) . ?
N14R C15R 1.312(10) . ?
C15R N16R 1.332(10) . ?
N16R C17B 1.487(12) . ?
N16R C17A 1.487(12) . ?
C17A C18A 1.58(2) . ?
C18A C19A 1.59(3) . ?
C17B C18B 1.47(4) . ?
C18B C19B 1.54(6) . ?
O1SA C5SA 1.39(5) . ?
O1SA C2SA 1.46(4) . ?
C2SA C3SA 1.52(5) . ?
C5SA C4SA 1.51(5) . ?
C3SA C4SA 1.54(4) . ?
O1SB C5SB 1.36(4) . ?
O1SB C2SB 1.39(4) . ?
C2SB C3SB 1.44(4) . ?
C3SB C4SB 1.48(4) . ?
C4SB C5SB 1.54(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4SA^a H4SB^a O10R 0.99 2.23 3.00(6) 133.6 12_554 yes
C4SB^b H4SD^b O10R 0.99 2.37 3.21(5) 142.1 7_554 yes
