#------------------------------------------------------------------------------
#$Date: 2021-10-16 01:13:32 +0300 (Sat, 16 Oct 2021) $
#$Revision: 269972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564940.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_1564940
loop_
_publ_author_name
'Noonikara Poyil, Anurag'
'Muñoz-castro, A.'
'Boretskyi, Andrii'
'Mykhailiuk, Pavel K.'
'Dias, Rasika'
_publ_section_title
;
 When SF5 outplays CF3: Effects of pentafluorosulfanyl decorated
 scorpionates on copper
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04846E
_journal_year                    2021
_chemical_formula_moiety         'C21 H14 B Cu F6 N4 O'
_chemical_formula_sum            'C21 H14 B Cu F6 N4 O'
_chemical_formula_weight         526.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-22 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                114.940(2)
_cell_angle_beta                 91.685(3)
_cell_angle_gamma                106.275(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1945(6)
_cell_length_b                   10.2497(6)
_cell_length_c                   12.0937(7)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      38.413
_cell_measurement_theta_min      2.316
_cell_volume                     1084.00(11)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon II'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'PHOTON II 7 CPAD'
_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  0.0157
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20881
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.237
_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
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0074(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0355
_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)+(0.0353P)²+0.7495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7270
_reflns_number_total             8090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04846e2.cif
_cod_data_source_block           hrd8_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1564940
_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   0.813
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F4(0.85) F5(0.85) F6(0.85) F4A(0.15) F5A(0.15) F6A(0.15)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.27160(2) 0.54576(2) 0.84015(2) 0.02170(6) Uani 1 1 d . . . . .
F1 F 0.28108(14) 0.18430(18) 0.74759(16) 0.0622(4) Uani 1 1 d . . . . .
F2 F 0.06437(12) 0.13398(14) 0.70714(11) 0.0423(3) Uani 1 1 d . . . . .
F3 F 0.1642(2) 0.00021(14) 0.57513(14) 0.0741(5) Uani 1 1 d . . . . .
F4 F -0.07705(18) 0.6095(2) 0.96159(15) 0.0462(4) Uani 0.85 1 d . . P A 1
F5 F 0.12869(17) 0.7338(2) 1.05923(15) 0.0442(4) Uani 0.85 1 d . . P A 1
F6 F -0.0117(2) 0.85056(19) 1.05019(16) 0.0447(4) Uani 0.85 1 d . . P A 1
O O 0.4139(2) 0.5937(3) 1.07397(13) 0.0660(6) Uani 1 1 d . . . . .
N1 N 0.23936(11) 0.45198(11) 0.58134(10) 0.01657(17) Uani 1 1 d . . . . .
N2 N 0.22647(11) 0.39263(12) 0.66350(10) 0.01895(18) Uani 1 1 d . . . . .
N3 N 0.17770(10) 0.68852(11) 0.71216(9) 0.01557(17) Uani 1 1 d . . . . .
N4 N 0.16241(11) 0.66655(12) 0.81494(9) 0.01621(17) Uani 1 1 d . . . . .
C1 C 0.20172(14) 0.24310(14) 0.59647(13) 0.0211(2) Uani 1 1 d . . . . .
C2 C 0.19964(14) 0.20394(14) 0.47111(13) 0.0228(2) Uani 1 1 d . . . . .
H2 H 0.184428 0.106067 0.404596 0.027 Uiso 1 1 calc R U . . .
C3 C 0.22494(13) 0.34121(14) 0.46625(11) 0.0196(2) Uani 1 1 d . . . . .
H3 H 0.231121 0.354946 0.393422 0.024 Uiso 1 1 calc R U . . .
C4 C 0.17899(18) 0.14164(17) 0.65755(15) 0.0293(3) Uani 1 1 d . . . . .
C5 C 0.07420(12) 0.73805(13) 0.87134(11) 0.01663(19) Uani 1 1 d . . . . .
C6 C 0.03233(13) 0.80830(14) 0.80669(12) 0.0197(2) Uani 1 1 d . . . . .
H6 H -0.029315 0.866201 0.826702 0.024 Uiso 1 1 calc R U . . .
C7 C 0.10148(13) 0.77414(13) 0.70632(11) 0.0179(2) Uani 1 1 d . . . . .
H7 H 0.095931 0.806029 0.643596 0.021 Uiso 1 1 calc R U . . .
C8 C 0.02993(14) 0.73293(15) 0.98599(12) 0.0206(2) Uani 1 1 d . . . . .
C9 C 0.43344(12) 0.70224(14) 0.72607(11) 0.0183(2) Uani 1 1 d . . . . .
C10 C 0.47951(15) 0.85743(17) 0.81006(14) 0.0299(3) Uani 1 1 d . . . . .
H10 H 0.424636 0.918567 0.810013 0.036 Uiso 1 1 calc R U . . .
C11 C 0.60319(16) 0.9240(2) 0.89323(16) 0.0410(4) Uani 1 1 d . . . . .
H11 H 0.632213 1.029534 0.948149 0.049 Uiso 1 1 calc R U . . .
C12 C 0.68410(16) 0.8374(2) 0.89642(15) 0.0395(4) Uani 1 1 d . . . . .
H12 H 0.767438 0.882508 0.954732 0.047 Uiso 1 1 calc R U . . .
C13 C 0.64293(15) 0.6843(2) 0.81404(15) 0.0321(3) Uani 1 1 d . . . . .
H13 H 0.698665 0.624384 0.815117 0.039 Uiso 1 1 calc R U . . .
C14 C 0.51925(13) 0.61788(16) 0.72918(13) 0.0224(2) Uani 1 1 d . . . . .
H14 H 0.492873 0.513119 0.672356 0.027 Uiso 1 1 calc R U . . .
C15 C 0.28885(12) 0.67229(13) 0.51692(11) 0.01685(19) Uani 1 1 d . . . . .
C16 C 0.40937(14) 0.76177(15) 0.49853(13) 0.0220(2) Uani 1 1 d . . . . .
H16 H 0.493972 0.794796 0.552592 0.026 Uiso 1 1 calc R U . . .
C17 C 0.40849(16) 0.80379(18) 0.40270(14) 0.0280(3) Uani 1 1 d . . . . .
H17 H 0.491963 0.864078 0.391941 0.034 Uiso 1 1 calc R U . . .
C18 C 0.28611(17) 0.75768(17) 0.32338(13) 0.0275(3) Uani 1 1 d . . . . .
H18 H 0.285134 0.788032 0.259280 0.033 Uiso 1 1 calc R U . . .
C19 C 0.16480(16) 0.66697(16) 0.33772(12) 0.0243(2) Uani 1 1 d . . . . .
H19 H 0.080760 0.634164 0.283006 0.029 Uiso 1 1 calc R U . . .
C20 C 0.16697(14) 0.62430(14) 0.43279(12) 0.0205(2) Uani 1 1 d . . . . .
H20 H 0.083751 0.560960 0.441083 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3578(2) 0.5705(2) 0.98333(15) 0.0374(4) Uani 1 1 d . . . . .
B B 0.28817(13) 0.63035(14) 0.63094(12) 0.0157(2) Uani 1 1 d . . . . .
F4A F -0.0023(19) 0.6018(11) 0.9853(10) 0.074(5) Uani 0.15 1 d . . P A 2
F5A F 0.1262(13) 0.8270(18) 1.0875(9) 0.083(5) Uani 0.15 1 d . . P A 2
F6A F -0.0757(11) 0.7802(18) 1.0184(10) 0.060(4) Uani 0.15 1 d . . P A 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'
B B 0.0013 0.0007 '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'
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'
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
N4 Cu N2 93.93(4) . . ?
C21 Cu N2 137.21(6) . . ?
C21 Cu N4 128.47(6) . . ?
N2 N1 B 119.38(9) . . ?
C3 N1 N2 109.90(10) . . ?
C3 N1 B 130.01(10) . . ?
N1 N2 Cu 114.71(8) . . ?
C1 N2 Cu 138.75(9) . . ?
C1 N2 N1 105.91(10) . . ?
N4 N3 B 118.83(9) . . ?
C7 N3 N4 109.60(10) . . ?
C7 N3 B 131.16(10) . . ?
N3 N4 Cu 114.98(7) . . ?
C5 N4 Cu 138.59(8) . . ?
C5 N4 N3 106.42(9) . . ?
N2 C1 C2 111.49(11) . . ?
N2 C1 C4 120.28(12) . . ?
C2 C1 C4 128.23(12) . . ?
C1 C2 H2 128.1 . . ?
C3 C2 C1 103.72(11) . . ?
C3 C2 H2 128.1 . . ?
N1 C3 C2 108.97(11) . . ?
N1 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
F1 C4 F2 106.16(14) . . ?
F1 C4 F3 108.29(16) . . ?
F1 C4 C1 113.06(13) . . ?
F2 C4 F3 105.91(14) . . ?
F2 C4 C1 112.91(13) . . ?
F3 C4 C1 110.13(13) . . ?
N4 C5 C6 111.04(11) . . ?
N4 C5 C8 120.94(11) . . ?
C6 C5 C8 128.00(11) . . ?
C5 C6 H6 128.0 . . ?
C7 C6 C5 103.96(10) . . ?
C7 C6 H6 128.0 . . ?
N3 C7 C6 108.97(10) . . ?
N3 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
F4 C8 C5 112.18(12) . . ?
F5 C8 F4 106.58(15) . . ?
F5 C8 F6 107.79(15) . . ?
F5 C8 C5 113.28(12) . . ?
F6 C8 F4 106.10(16) . . ?
F6 C8 C5 110.53(13) . . ?
F4A C8 C5 115.7(4) . . ?
F4A C8 F5A 105.4(10) . . ?
F4A C8 F6A 105.0(9) . . ?
F5A C8 C5 113.1(5) . . ?
F6A C8 C5 115.1(4) . . ?
F6A C8 F5A 101.0(10) . . ?
C10 C9 B 119.77(11) . . ?
C14 C9 C10 116.69(12) . . ?
C14 C9 B 123.54(11) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.79(15) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.33(16) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.55(14) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.05(15) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.56(14) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C20 116.77(11) . . ?
C16 C15 B 121.74(11) . . ?
C20 C15 B 121.47(10) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.68(13) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.08(13) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.85(12) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.66(13) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 121.94(12) . . ?
C19 C20 H20 119.0 . . ?
O C21 Cu 176.4(2) . . ?
N1 B N3 106.39(9) . . ?
N1 B C9 108.09(10) . . ?
N1 B C15 110.10(9) . . ?
N3 B C9 106.00(9) . . ?
N3 B C15 109.36(9) . . ?
C15 B C9 116.39(10) . . ?
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 N2 1.9871(11) . ?
Cu N4 1.9838(10) . ?
Cu C21 1.8028(16) . ?
F1 C4 1.318(2) . ?
F2 C4 1.3269(19) . ?
F3 C4 1.3296(19) . ?
F4 C8 1.331(2) . ?
F5 C8 1.3167(19) . ?
F6 C8 1.3241(19) . ?
O C21 1.119(2) . ?
N1 N2 1.3590(14) . ?
N1 C3 1.3452(16) . ?
N1 B 1.5804(16) . ?
N2 C1 1.3391(16) . ?
N3 N4 1.3593(14) . ?
N3 C7 1.3454(15) . ?
N3 B 1.5925(17) . ?
N4 C5 1.3397(15) . ?
C1 C2 1.3929(19) . ?
C1 C4 1.4844(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3844(18) . ?
C3 H3 0.9500 . ?
C5 C6 1.3927(17) . ?
C5 C8 1.4879(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3868(17) . ?
C7 H7 0.9500 . ?
C8 F4A 1.287(9) . ?
C8 F5A 1.342(9) . ?
C8 F6A 1.306(9) . ?
C9 C10 1.4047(19) . ?
C9 C14 1.4013(18) . ?
C9 B 1.6227(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.4000(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3988(17) . ?
C15 C20 1.4078(17) . ?
C15 B 1.6078(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3969(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3934(18) . ?
C20 H20 0.9500 . ?
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
Cu N2 C1 C2 -169.29(11) . . . . ?
Cu N2 C1 C4 11.4(2) . . . . ?
Cu N4 C5 C6 178.80(10) . . . . ?
Cu N4 C5 C8 -2.71(19) . . . . ?
N1 N2 C1 C2 0.60(15) . . . . ?
N1 N2 C1 C4 -178.68(12) . . . . ?
N2 N1 C3 C2 0.94(14) . . . . ?
N2 N1 B N3 -59.07(13) . . . . ?
N2 N1 B C9 54.40(13) . . . . ?
N2 N1 B C15 -177.47(10) . . . . ?
N2 C1 C2 C3 -0.05(15) . . . . ?
N2 C1 C4 F1 -55.22(19) . . . . ?
N2 C1 C4 F2 65.34(19) . . . . ?
N2 C1 C4 F3 -176.51(15) . . . . ?
N3 N4 C5 C6 -0.57(13) . . . . ?
N3 N4 C5 C8 177.92(11) . . . . ?
N4 N3 C7 C6 -0.81(14) . . . . ?
N4 N3 B N1 62.22(12) . . . . ?
N4 N3 B C9 -52.68(13) . . . . ?
N4 N3 B C15 -178.90(9) . . . . ?
N4 C5 C6 C7 0.09(14) . . . . ?
N4 C5 C8 F4 -85.15(17) . . . . ?
N4 C5 C8 F5 35.57(19) . . . . ?
N4 C5 C8 F6 156.66(15) . . . . ?
N4 C5 C8 F4A -44.2(9) . . . . ?
N4 C5 C8 F5A 77.6(10) . . . . ?
N4 C5 C8 F6A -167.0(8) . . . . ?
C1 C2 C3 N1 -0.54(15) . . . . ?
C2 C1 C4 F1 125.63(17) . . . . ?
C2 C1 C4 F2 -113.81(17) . . . . ?
C2 C1 C4 F3 4.3(2) . . . . ?
C3 N1 N2 Cu 171.74(8) . . . . ?
C3 N1 N2 C1 -0.94(14) . . . . ?
C3 N1 B N3 131.61(12) . . . . ?
C3 N1 B C9 -114.91(13) . . . . ?
C3 N1 B C15 13.22(17) . . . . ?
C4 C1 C2 C3 179.16(14) . . . . ?
C5 C6 C7 N3 0.44(14) . . . . ?
C6 C5 C8 F4 93.06(18) . . . . ?
C6 C5 C8 F5 -146.22(16) . . . . ?
C6 C5 C8 F6 -25.1(2) . . . . ?
C6 C5 C8 F4A 134.0(9) . . . . ?
C6 C5 C8 F5A -104.2(10) . . . . ?
C6 C5 C8 F6A 11.2(8) . . . . ?
C7 N3 N4 Cu -178.70(8) . . . . ?
C7 N3 N4 C5 0.84(13) . . . . ?
C7 N3 B N1 -126.04(13) . . . . ?
C7 N3 B C9 119.06(13) . . . . ?
C7 N3 B C15 -7.16(17) . . . . ?
C8 C5 C6 C7 -178.27(12) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C9 C14 C13 1.62(19) . . . . ?
C10 C9 B N1 -161.58(12) . . . . ?
C10 C9 B N3 -47.85(15) . . . . ?
C10 C9 B C15 73.98(15) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 C9 -0.9(2) . . . . ?
C14 C9 C10 C11 -0.7(2) . . . . ?
C14 C9 B N1 19.22(15) . . . . ?
C14 C9 B N3 132.95(12) . . . . ?
C14 C9 B C15 -105.23(14) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 C15 C20 C19 -1.78(19) . . . . ?
C16 C15 B N1 -121.36(12) . . . . ?
C16 C15 B N3 122.09(12) . . . . ?
C16 C15 B C9 2.05(17) . . . . ?
C16 C17 C18 C19 -1.3(2) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C18 C19 C20 C15 0.9(2) . . . . ?
C20 C15 C16 C17 1.09(19) . . . . ?
C20 C15 B N1 60.55(14) . . . . ?
C20 C15 B N3 -56.00(14) . . . . ?
C20 C15 B C9 -176.04(11) . . . . ?
B N1 N2 Cu 0.43(13) . . . . ?
B N1 N2 C1 -172.25(10) . . . . ?
B N1 C3 C2 171.04(12) . . . . ?
B N3 N4 Cu -5.29(13) . . . . ?
B N3 N4 C5 174.25(10) . . . . ?
B N3 C7 C6 -173.13(11) . . . . ?
B C9 C10 C11 180.00(15) . . . . ?
B C9 C14 C13 -179.16(12) . . . . ?
B C15 C16 C17 -177.08(12) . . . . ?
B C15 C20 C19 176.40(12) . . . . ?
