#------------------------------------------------------------------------------
#$Date: 2022-12-15 01:53:35 +0200 (Thu, 15 Dec 2022) $
#$Revision: 279894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711928.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_7711928
loop_
_publ_author_name
'Lu, Zhou'
'Vanga, Mukundam'
'Li, Shan'
'Adebanjo, Joseph'
'Patterson, Monika'
'Dias, Rasika'
'Omary, Mohammad'
_publ_section_title
;
 Relativistic Modulation of Supramolecular Halogen/Copper Interactions and
 Phosphorescence in Cu(I) Pyrazolate Cyclotrimers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03725D
_journal_year                    2023
_chemical_formula_moiety         'C15 Cu3 F18 I3 N6'
_chemical_formula_sum            'C15 Cu3 F18 I3 N6'
_chemical_formula_weight         1177.53
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-30 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.717(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2314(5)
_cell_length_b                   14.3123(7)
_cell_length_c                   20.1811(10)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.64
_cell_volume                     2642.2(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon 100 CMOS'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '0.3\ ω and 0.3\ φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon 100 CMOS'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.047
_exptl_absorpt_correction_T_max  0.2125
_exptl_absorpt_correction_T_min  0.1441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1042 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.6781.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.382
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0625
_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)+145.6139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             8101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03725d2.cif
_cod_data_source_block           rad818_0m_c
_cod_database_code               7711928
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.393
_shelx_estimated_absorpt_t_min   0.292
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.72041(7) 0.38967(4) 0.06627(3) 0.02146(13) Uani 1 1 d . . . . .
I2 I 0.25431(7) 0.38965(4) 0.58758(3) 0.01940(12) Uani 1 1 d . . . . .
I3 I 0.36911(7) 1.08046(4) 0.28586(3) 0.02331(14) Uani 1 1 d . . . . .
Cu1 Cu 0.50389(12) 0.67223(7) 0.24939(5) 0.0145(2) Uani 1 1 d . . . . .
Cu2 Cu 0.45467(12) 0.47482(7) 0.31956(5) 0.01305(19) Uani 1 1 d . . . . .
Cu3 Cu 0.35282(12) 0.67677(7) 0.38066(5) 0.0145(2) Uani 1 1 d . . . . .
F1 F 0.5860(7) 0.6575(4) 0.0749(3) 0.0296(13) Uani 1 1 d . . . . .
F2 F 0.8072(7) 0.6086(5) 0.0951(3) 0.0314(14) Uani 1 1 d . . . . .
F3 F 0.7223(8) 0.7027(4) 0.1629(3) 0.0296(14) Uani 1 1 d . . . . .
F4 F 0.4865(10) 0.2934(4) 0.2587(4) 0.046(2) Uani 1 1 d . . . . .
F5 F 0.4609(7) 0.2759(4) 0.1524(3) 0.0254(12) Uani 1 1 d . . . . .
F6 F 0.6735(7) 0.2595(4) 0.2092(3) 0.0267(13) Uani 1 1 d . . . . .
F7 F 0.4326(8) 0.2951(4) 0.3780(3) 0.0313(15) Uani 1 1 d . . . . .
F8 F 0.4914(6) 0.2788(4) 0.4843(3) 0.0226(11) Uani 1 1 d . . . . .
F9 F 0.2694(7) 0.2589(4) 0.4410(3) 0.0298(13) Uani 1 1 d . . . . .
F10 F 0.1700(9) 0.6944(5) 0.4800(3) 0.0380(18) Uani 1 1 d . . . . .
F11 F 0.0699(6) 0.5860(4) 0.5321(3) 0.0260(12) Uani 1 1 d . . . . .
F12 F 0.2760(7) 0.6433(5) 0.5749(3) 0.0300(14) Uani 1 1 d . . . . .
F13 F 0.2882(10) 0.8448(5) 0.4534(3) 0.042(2) Uani 1 1 d . . . . .
F14 F 0.4042(7) 0.9742(6) 0.4453(3) 0.0380(17) Uani 1 1 d . . . . .
F15 F 0.1834(6) 0.9630(5) 0.4022(3) 0.0278(13) Uani 1 1 d . . . . .
F16 F 0.4404(7) 0.9642(4) 0.1561(3) 0.0291(13) Uani 1 1 d . . . . .
F17 F 0.4737(8) 0.8162(4) 0.1474(3) 0.0321(15) Uani 1 1 d . . . . .
F18 F 0.6439(6) 0.9029(5) 0.1985(3) 0.0281(13) Uani 1 1 d . . . . .
N1 N 0.5733(8) 0.5614(5) 0.2157(4) 0.0151(13) Uani 1 1 d . . . . .
N2 N 0.5344(8) 0.4766(4) 0.2382(3) 0.0116(12) Uani 1 1 d . . . . .
N3 N 0.3743(8) 0.4782(5) 0.4007(3) 0.0143(13) Uani 1 1 d . . . . .
N4 N 0.3218(8) 0.5610(5) 0.4219(3) 0.0145(13) Uani 1 1 d . . . . .
N5 N 0.3845(8) 0.7924(5) 0.3394(3) 0.0130(12) Uani 1 1 d . . . . .
N6 N 0.4359(8) 0.7869(5) 0.2789(4) 0.0146(13) Uani 1 1 d . . . . .
C1 C 0.6400(9) 0.5482(6) 0.1608(4) 0.0135(14) Uani 1 1 d . . . . .
C2 C 0.6449(10) 0.4523(6) 0.1469(4) 0.0157(15) Uani 1 1 d . . . . .
C3 C 0.5795(9) 0.4123(6) 0.1966(4) 0.0138(14) Uani 1 1 d . . . . .
C4 C 0.6888(11) 0.6290(6) 0.1224(4) 0.0194(17) Uani 1 1 d . . . . .
C5 C 0.5509(11) 0.3110(6) 0.2053(4) 0.0184(17) Uani 1 1 d . . . . .
C6 C 0.3553(9) 0.4122(5) 0.4469(4) 0.0141(14) Uani 1 1 d . . . . .
C7 C 0.2924(9) 0.4519(5) 0.4993(4) 0.0128(14) Uani 1 1 d . . . . .
C8 C 0.2728(10) 0.5457(6) 0.4808(4) 0.0148(15) Uani 1 1 d . . . . .
C9 C 0.3886(10) 0.3120(6) 0.4374(4) 0.0166(15) Uani 1 1 d . . . . .
C10 C 0.1970(11) 0.6183(6) 0.5167(5) 0.0208(18) Uani 1 1 d . . . . .
C11 C 0.3576(9) 0.8826(6) 0.3493(4) 0.0141(14) Uani 1 1 d . . . . .
C12 C 0.3893(9) 0.9363(5) 0.2961(4) 0.0130(14) Uani 1 1 d . . . . .
C13 C 0.4402(10) 0.8735(6) 0.2525(4) 0.0173(16) Uani 1 1 d . . . . .
C14 C 0.3091(10) 0.9165(6) 0.4130(4) 0.0172(16) Uani 1 1 d . . . . .
C15 C 0.4994(10) 0.8901(6) 0.1884(4) 0.0192(16) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'
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
N1 Cu1 N6 176.9(3) . . ?
N3 Cu2 N2 177.8(3) . . ?
N5 Cu3 N4 179.8(3) . . ?
N2 N1 Cu1 121.1(5) . . ?
C1 N1 Cu1 129.2(6) . . ?
C1 N1 N2 108.5(6) . . ?
N1 N2 Cu2 116.9(5) . . ?
C3 N2 Cu2 136.1(6) . . ?
C3 N2 N1 106.6(6) . . ?
N4 N3 Cu2 119.3(5) . . ?
C6 N3 Cu2 133.0(6) . . ?
C6 N3 N4 107.7(6) . . ?
N3 N4 Cu3 122.6(5) . . ?
C8 N4 Cu3 128.3(6) . . ?
C8 N4 N3 108.0(7) . . ?
N6 N5 Cu3 115.8(5) . . ?
C11 N5 Cu3 137.5(6) . . ?
C11 N5 N6 106.4(7) . . ?
N5 N6 Cu1 120.1(5) . . ?
C13 N6 Cu1 130.2(6) . . ?
C13 N6 N5 109.4(7) . . ?
N1 C1 C2 109.4(7) . . ?
N1 C1 C4 121.2(7) . . ?
C2 C1 C4 129.3(8) . . ?
C1 C2 I1 127.4(6) . . ?
C3 C2 I1 128.9(6) . . ?
C3 C2 C1 103.5(7) . . ?
N2 C3 C2 112.0(7) . . ?
N2 C3 C5 121.2(7) . . ?
C2 C3 C5 126.7(7) . . ?
F1 C4 F2 108.7(8) . . ?
F1 C4 F3 106.5(8) . . ?
F1 C4 C1 112.2(8) . . ?
F2 C4 F3 107.0(8) . . ?
F2 C4 C1 111.6(8) . . ?
F3 C4 C1 110.7(7) . . ?
F4 C5 F5 106.0(8) . . ?
F4 C5 F6 108.4(8) . . ?
F4 C5 C3 112.8(7) . . ?
F5 C5 C3 111.5(7) . . ?
F6 C5 F5 105.4(7) . . ?
F6 C5 C3 112.3(8) . . ?
N3 C6 C7 110.1(7) . . ?
N3 C6 C9 122.4(7) . . ?
C7 C6 C9 127.3(7) . . ?
C6 C7 I2 128.0(6) . . ?
C6 C7 C8 103.9(7) . . ?
C8 C7 I2 127.9(6) . . ?
N4 C8 C7 110.2(7) . . ?
N4 C8 C10 123.4(7) . . ?
C7 C8 C10 126.2(7) . . ?
F7 C9 F9 107.1(7) . . ?
F7 C9 C6 112.5(7) . . ?
F8 C9 F7 107.4(7) . . ?
F8 C9 F9 105.7(7) . . ?
F8 C9 C6 113.1(7) . . ?
F9 C9 C6 110.7(7) . . ?
F10 C10 F11 108.0(8) . . ?
F10 C10 F12 108.0(8) . . ?
F10 C10 C8 111.5(7) . . ?
F11 C10 F12 106.3(7) . . ?
F11 C10 C8 110.8(8) . . ?
F12 C10 C8 112.0(8) . . ?
N5 C11 C12 111.0(7) . . ?
N5 C11 C14 121.7(7) . . ?
C12 C11 C14 127.2(7) . . ?
C11 C12 I3 127.1(6) . . ?
C11 C12 C13 104.9(7) . . ?
C13 C12 I3 128.0(6) . . ?
N6 C13 C12 108.3(7) . . ?
N6 C13 C15 121.5(8) . . ?
C12 C13 C15 130.1(8) . . ?
F13 C14 C11 110.9(7) . . ?
F14 C14 F13 108.7(8) . . ?
F14 C14 F15 106.1(7) . . ?
F14 C14 C11 111.9(8) . . ?
F15 C14 F13 106.8(8) . . ?
F15 C14 C11 112.2(7) . . ?
F16 C15 F17 107.5(8) . . ?
F16 C15 F18 107.6(7) . . ?
F16 C15 C13 112.4(8) . . ?
F17 C15 C13 110.7(7) . . ?
F18 C15 F17 107.0(8) . . ?
F18 C15 C13 111.4(8) . . ?
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
I1 C2 2.059(8) . ?
I2 C7 2.064(8) . ?
I3 C12 2.080(7) . ?
Cu1 N1 1.872(7) . ?
Cu1 N6 1.883(7) . ?
Cu2 N2 1.888(7) . ?
Cu2 N3 1.887(7) . ?
Cu3 N4 1.893(7) . ?
Cu3 N5 1.893(7) . ?
F1 C4 1.320(11) . ?
F2 C4 1.321(11) . ?
F3 C4 1.344(10) . ?
F4 C5 1.322(10) . ?
F5 C5 1.358(11) . ?
F6 C5 1.344(11) . ?
F7 C9 1.338(10) . ?
F8 C9 1.334(10) . ?
F9 C9 1.347(10) . ?
F10 C10 1.323(10) . ?
F11 C10 1.336(11) . ?
F12 C10 1.344(12) . ?
F13 C14 1.341(10) . ?
F14 C14 1.313(11) . ?
F15 C14 1.330(10) . ?
F16 C15 1.323(11) . ?
F17 C15 1.344(11) . ?
F18 C15 1.335(11) . ?
N1 N2 1.361(9) . ?
N1 C1 1.353(10) . ?
N2 C3 1.348(10) . ?
N3 N4 1.371(9) . ?
N3 C6 1.355(10) . ?
N4 C8 1.345(10) . ?
N5 N6 1.370(9) . ?
N5 C11 1.335(10) . ?
N6 C13 1.351(11) . ?
C1 C2 1.402(11) . ?
C1 C4 1.495(11) . ?
C2 C3 1.366(11) . ?
C3 C5 1.488(12) . ?
C6 C7 1.394(11) . ?
C6 C9 1.484(11) . ?
C7 C8 1.398(11) . ?
C8 C10 1.494(11) . ?
C11 C12 1.383(11) . ?
C11 C14 1.498(11) . ?
C12 C13 1.383(12) . ?
C13 C15 1.489(12) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C2 C3 N2 -175.1(6) . . . . ?
I1 C2 C3 C5 1.9(14) . . . . ?
I2 C7 C8 N4 174.5(6) . . . . ?
I2 C7 C8 C10 -10.6(14) . . . . ?
I3 C12 C13 N6 179.5(6) . . . . ?
I3 C12 C13 C15 2.5(14) . . . . ?
Cu1 N1 N2 Cu2 -16.8(9) . . . . ?
Cu1 N1 N2 C3 169.3(6) . . . . ?
Cu1 N1 C1 C2 -167.5(6) . . . . ?
Cu1 N1 C1 C4 9.3(13) . . . . ?
Cu1 N6 C13 C12 -174.2(6) . . . . ?
Cu1 N6 C13 C15 3.1(13) . . . . ?
Cu2 N2 C3 C2 -173.1(7) . . . . ?
Cu2 N2 C3 C5 9.7(14) . . . . ?
Cu2 N3 N4 Cu3 -9.9(9) . . . . ?
Cu2 N3 N4 C8 -179.1(6) . . . . ?
Cu2 N3 C6 C7 178.7(6) . . . . ?
Cu2 N3 C6 C9 -5.5(13) . . . . ?
Cu3 N4 C8 C7 -168.4(6) . . . . ?
Cu3 N4 C8 C10 16.5(13) . . . . ?
Cu3 N5 N6 Cu1 -11.5(8) . . . . ?
Cu3 N5 N6 C13 174.2(6) . . . . ?
Cu3 N5 C11 C12 -171.7(7) . . . . ?
Cu3 N5 C11 C14 12.0(14) . . . . ?
N1 N2 C3 C2 -0.9(10) . . . . ?
N1 N2 C3 C5 -178.2(8) . . . . ?
N1 C1 C2 I1 175.6(6) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
N1 C1 C4 F1 -89.6(10) . . . . ?
N1 C1 C4 F2 148.2(8) . . . . ?
N1 C1 C4 F3 29.2(12) . . . . ?
N2 N1 C1 C2 0.0(10) . . . . ?
N2 N1 C1 C4 176.9(8) . . . . ?
N2 C3 C5 F4 -3.6(13) . . . . ?
N2 C3 C5 F5 115.6(9) . . . . ?
N2 C3 C5 F6 -126.3(8) . . . . ?
N3 N4 C8 C7 0.0(10) . . . . ?
N3 N4 C8 C10 -175.1(8) . . . . ?
N3 C6 C7 I2 -174.1(6) . . . . ?
N3 C6 C7 C8 0.9(10) . . . . ?
N3 C6 C9 F7 -2.5(12) . . . . ?
N3 C6 C9 F8 119.3(9) . . . . ?
N3 C6 C9 F9 -122.4(9) . . . . ?
N4 N3 C6 C7 -1.0(10) . . . . ?
N4 N3 C6 C9 174.8(8) . . . . ?
N4 C8 C10 F10 7.2(14) . . . . ?
N4 C8 C10 F11 127.6(9) . . . . ?
N4 C8 C10 F12 -113.9(9) . . . . ?
N5 N6 C13 C12 -0.7(10) . . . . ?
N5 N6 C13 C15 176.6(8) . . . . ?
N5 C11 C12 I3 -179.5(6) . . . . ?
N5 C11 C12 C13 -0.9(10) . . . . ?
N5 C11 C14 F13 -4.4(12) . . . . ?
N5 C11 C14 F14 117.2(9) . . . . ?
N5 C11 C14 F15 -123.7(9) . . . . ?
N6 N5 C11 C12 0.5(10) . . . . ?
N6 N5 C11 C14 -175.8(8) . . . . ?
N6 C13 C15 F16 152.3(8) . . . . ?
N6 C13 C15 F17 32.1(12) . . . . ?
N6 C13 C15 F18 -86.8(11) . . . . ?
C1 N1 N2 Cu2 174.4(6) . . . . ?
C1 N1 N2 C3 0.5(9) . . . . ?
C1 C2 C3 N2 0.9(10) . . . . ?
C1 C2 C3 C5 178.0(9) . . . . ?
C2 C1 C4 F1 86.5(12) . . . . ?
C2 C1 C4 F2 -35.6(13) . . . . ?
C2 C1 C4 F3 -154.7(9) . . . . ?
C2 C3 C5 F4 179.6(9) . . . . ?
C2 C3 C5 F5 -61.2(12) . . . . ?
C2 C3 C5 F6 56.8(12) . . . . ?
C4 C1 C2 I1 -0.9(14) . . . . ?
C4 C1 C2 C3 -177.1(9) . . . . ?
C6 N3 N4 Cu3 169.8(6) . . . . ?
C6 N3 N4 C8 0.6(10) . . . . ?
C6 C7 C8 N4 -0.6(10) . . . . ?
C6 C7 C8 C10 174.3(9) . . . . ?
C7 C6 C9 F7 172.5(9) . . . . ?
C7 C6 C9 F8 -65.7(11) . . . . ?
C7 C6 C9 F9 52.6(12) . . . . ?
C7 C8 C10 F10 -167.1(9) . . . . ?
C7 C8 C10 F11 -46.7(13) . . . . ?
C7 C8 C10 F12 71.8(12) . . . . ?
C9 C6 C7 I2 10.4(13) . . . . ?
C9 C6 C7 C8 -174.5(9) . . . . ?
C11 N5 N6 Cu1 174.4(6) . . . . ?
C11 N5 N6 C13 0.1(9) . . . . ?
C11 C12 C13 N6 1.0(10) . . . . ?
C11 C12 C13 C15 -176.0(9) . . . . ?
C12 C11 C14 F13 179.9(9) . . . . ?
C12 C11 C14 F14 -58.5(12) . . . . ?
C12 C11 C14 F15 60.6(12) . . . . ?
C12 C13 C15 F16 -31.1(14) . . . . ?
C12 C13 C15 F17 -151.3(9) . . . . ?
C12 C13 C15 F18 89.8(12) . . . . ?
C14 C11 C12 I3 -3.4(13) . . . . ?
C14 C11 C12 C13 175.2(9) . . . . ?
