#------------------------------------------------------------------------------
#$Date: 2021-05-04 04:50:12 +0300 (Tue, 04 May 2021) $
#$Revision: 264826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707309.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_7707309
loop_
_publ_author_name
'., Richa'
'Kushwaha , Namrata'
'Negi, Sheetal'
'Kumar, Ajay'
'Zangrando, Ennio'
'Kataria, Ramesh'
'Saini, Vikram'
_publ_section_title
;
 Synthesis, characterization and utility of a series of novel copper(II)
 complexes as an excellent surface disinfectant against nosocomial
 infections
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00199J
_journal_year                    2021
_chemical_compound_source        Synthesize
_chemical_formula_moiety         'C21 H18 Cu F N3 O4'
_chemical_formula_sum            'C21 H18 Cu F N3 O4'
_chemical_formula_weight         458.92
_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
_audit_creation_date             2020-12-25
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                100.565(2)
_cell_angle_beta                 99.858(2)
_cell_angle_gamma                114.860(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0860(2)
_cell_length_b                   9.1382(2)
_cell_length_c                   13.8154(3)
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3200
_cell_measurement_theta_min      3.3530
_cell_volume                     982.71(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   0.50   40.93    --   -9.95 107.00-155.00   50
  2  ω     -6.00  19.00   0.50   40.93    --   10.22-107.00 106.00   50
  3  ω    -52.00  -3.00   0.50   40.93    --   -9.95 125.00 -30.00   98
  4  ω    -71.00  15.00   0.50   40.93    --   -9.95 -77.00  90.00  172
  5  ω    -65.00 -39.00   0.50   40.93    --   -9.95 -38.00  30.00   52
  6  ω    -48.00  23.00   0.50   40.93    --   10.22 -38.00-120.00  142
  7  ω    -15.00  43.00   0.50   40.93    --   10.22 -99.00-120.00  116
  8  ω    -53.00  28.00   0.50   40.93    --   10.22 -77.00-180.00  162
  9  ω     38.00  73.00   0.50   40.93    --   10.22  77.00   0.00   70
 10  ω    -13.00  12.00   0.50   40.93    --   10.22  77.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0380716000
_diffrn_orient_matrix_UB_12      0.0431214000
_diffrn_orient_matrix_UB_13      0.0253531000
_diffrn_orient_matrix_UB_21      0.0616807000
_diffrn_orient_matrix_UB_22      0.0234725000
_diffrn_orient_matrix_UB_23      0.0468691000
_diffrn_orient_matrix_UB_31      0.0526346000
_diffrn_orient_matrix_UB_32      0.0745502000
_diffrn_orient_matrix_UB_33      -0.0108261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8810
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.875
_diffrn_reflns_theta_min         3.361
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0323
_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)+(0.0410P)²+0.1293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3122
_reflns_number_total             3669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00199j2.cif
_cod_data_source_block           Complex-5a
_cod_database_code               7707309
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Cu C H N O F'
_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   0.864
_shelx_estimated_absorpt_t_min   0.828
_diffrn_oxdiff_ac3_digest_frames
;
01945a38e30b06f73e26dd6c23967c10b600962668d
;
_diffrn_oxdiff_ac3_digest_hkl
;
0101a3936812d06f19cc9ce4778b23f5419dbc
;
_reflns_odcompleteness_completeness 88.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C17(H17), C21(H21), C18(H18), C3(H3), C7(H7), C20(H20), C4(H4),
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.815
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
Cu1 Cu 0.41020(3) 0.74859(3) 0.55674(2) 0.03885(11) Uani 1 1 d . . . . .
O1 O 0.51665(19) 0.76088(18) 0.44935(11) 0.0443(4) Uani 1 1 d . . . . .
O3 O -0.10033(18) 0.33441(17) 0.68766(11) 0.0434(4) Uani 1 1 d . . . . .
O2 O 0.30009(19) 0.72367(18) 0.65960(11) 0.0503(4) Uani 1 1 d . . . . .
O4 O -0.1546(2) 0.1672(2) 0.53883(13) 0.0611(5) Uani 1 1 d . . . . .
N2 N 0.2803(2) 0.5146(2) 0.48034(13) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.3370(2) 0.4741(2) 0.39615(13) 0.0398(4) Uani 1 1 d . . . . .
N3 N 0.5681(2) 0.9931(2) 0.63372(13) 0.0407(4) Uani 1 1 d . . . . .
H3A H 0.652772 1.031012 0.605455 0.049 Uiso 1 1 calc R . . . .
H3B H 0.512461 1.052396 0.626577 0.049 Uiso 1 1 calc R . . . .
F1 F 0.8227(3) 1.0755(2) 1.04462(11) 0.0904(6) Uani 1 1 d . . . . .
C12 C 0.0958(2) 0.4319(2) 0.58605(15) 0.0333(4) Uani 1 1 d . . . . .
C13 C 0.1561(2) 0.3942(2) 0.49910(15) 0.0344(5) Uani 1 1 d . . . . .
C1 C 0.4573(3) 0.6101(3) 0.38740(16) 0.0392(5) Uani 1 1 d . . . . .
C11 C -0.0549(3) 0.3036(3) 0.59842(16) 0.0391(5) Uani 1 1 d . . . . .
C16 C 0.6372(3) 1.0220(2) 0.74121(15) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.1740(3) 0.5910(3) 0.66165(16) 0.0375(5) Uani 1 1 d . . . . .
C10 C -0.0175(3) 0.4851(3) 0.76177(16) 0.0412(5) Uani 1 1 d . . . . .
C2 C 0.5306(3) 0.5967(3) 0.30086(18) 0.0442(5) Uani 1 1 d . . . . .
C9 C 0.1124(3) 0.6101(3) 0.74851(17) 0.0447(5) Uani 1 1 d . . . . .
H9 H 0.165279 0.714228 0.797736 0.054 Uiso 1 1 calc R . . . .
C14 C 0.0843(3) 0.2175(3) 0.43074(19) 0.0555(7) Uani 1 1 d . . . . .
H14A H -0.025477 0.184899 0.387418 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.074957 0.142075 0.472114 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.157563 0.213039 0.389096 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.5625(3) 1.0637(3) 0.81248(18) 0.0483(6) Uani 1 1 d . . . . .
H17 H 0.467627 1.077819 0.791482 0.058 Uiso 1 1 calc R . . . .
C21 C 0.7774(3) 1.0022(3) 0.77337(17) 0.0487(6) Uani 1 1 d . . . . .
H21 H 0.830067 0.975791 0.725842 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7626(4) 1.0602(3) 0.94335(18) 0.0582(7) Uani 1 1 d . . . . .
C18 C 0.6268(4) 1.0849(3) 0.91518(19) 0.0579(7) Uani 1 1 d . . . . .
H18 H 0.577724 1.115384 0.963740 0.069 Uiso 1 1 calc R . . . .
C15 C -0.0892(3) 0.4820(3) 0.85006(19) 0.0616(7) Uani 1 1 d . . . . .
H15A H -0.206399 0.453218 0.827043 0.092 Uiso 1 1 calc GR . . . .
H15B H -0.029377 0.591038 0.899443 0.092 Uiso 1 1 calc GR . . . .
H15C H -0.078485 0.399902 0.881065 0.092 Uiso 1 1 calc GR . . . .
C3 C 0.6696(3) 0.7357(3) 0.2960(2) 0.0540(6) Uani 1 1 d . . . . .
H3 H 0.719142 0.835425 0.348869 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4623(4) 0.4482(4) 0.2216(2) 0.0605(7) Uani 1 1 d . . . . .
H7 H 0.370279 0.352727 0.223642 0.073 Uiso 1 1 calc R . . . .
C20 C 0.8407(3) 1.0208(3) 0.8752(2) 0.0604(7) Uani 1 1 d . . . . .
H20 H 0.935395 1.006771 0.896861 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7346(4) 0.7269(5) 0.2131(3) 0.0730(9) Uani 1 1 d . . . . .
H4 H 0.826692 0.821269 0.210059 0.088 Uiso 1 1 calc R . . . .
C5 C 0.6649(5) 0.5808(6) 0.1357(3) 0.0825(10) Uani 1 1 d . . . . .
H5 H 0.709107 0.575831 0.079938 0.099 Uiso 1 1 calc R . . . .
C6 C 0.5305(5) 0.4424(5) 0.1402(2) 0.0835(10) Uani 1 1 d . . . . .
H6 H 0.484149 0.342607 0.087680 0.100 Uiso 1 1 calc R . . . .
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'
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
O1 Cu1 N2 83.34(6) . . ?
O1 Cu1 N3 92.10(7) . . ?
O2 Cu1 O1 176.86(6) . . ?
O2 Cu1 N2 93.59(7) . . ?
O2 Cu1 N3 90.92(7) . . ?
N2 Cu1 N3 173.99(7) . . ?
C1 O1 Cu1 109.46(12) . . ?
C10 O3 C11 123.41(16) . . ?
C8 O2 Cu1 127.14(14) . . ?
N1 N2 Cu1 112.24(12) . . ?
C13 N2 Cu1 129.10(15) . . ?
C13 N2 N1 118.61(17) . . ?
C1 N1 N2 110.11(17) . . ?
Cu1 N3 H3A 108.8 . . ?
Cu1 N3 H3B 108.8 . . ?
H3A N3 H3B 107.7 . . ?
C16 N3 Cu1 113.98(12) . . ?
C16 N3 H3A 108.8 . . ?
C16 N3 H3B 108.8 . . ?
C11 C12 C13 119.37(18) . . ?
C8 C12 C13 124.38(17) . . ?
C8 C12 C11 116.25(19) . . ?
N2 C13 C12 119.86(17) . . ?
N2 C13 C14 118.25(19) . . ?
C12 C13 C14 121.85(17) . . ?
O1 C1 N1 124.54(19) . . ?
O1 C1 C2 116.42(19) . . ?
N1 C1 C2 119.0(2) . . ?
O3 C11 C12 118.78(18) . . ?
O4 C11 O3 112.56(17) . . ?
O4 C11 C12 128.6(2) . . ?
C17 C16 N3 121.3(2) . . ?
C21 C16 N3 119.60(19) . . ?
C21 C16 C17 119.0(2) . . ?
O2 C8 C12 125.48(19) . . ?
O2 C8 C9 114.89(18) . . ?
C9 C8 C12 119.63(18) . . ?
O3 C10 C15 112.19(18) . . ?
C9 C10 O3 119.13(19) . . ?
C9 C10 C15 128.7(2) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C7 118.2(2) . . ?
C7 C2 C1 121.9(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.3(2) . . ?
C10 C9 H9 118.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C18 C19 F1 118.5(2) . . ?
C18 C19 C20 122.4(2) . . ?
C20 C19 F1 119.1(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.8 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
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
Cu1 O1 1.9001(14) . ?
Cu1 O2 1.8671(15) . ?
Cu1 N2 1.9244(17) . ?
Cu1 N3 2.0233(17) . ?
O1 C1 1.307(3) . ?
O3 C11 1.384(2) . ?
O3 C10 1.363(2) . ?
O2 C8 1.280(2) . ?
O4 C11 1.213(3) . ?
N2 N1 1.401(2) . ?
N2 C13 1.308(2) . ?
N1 C1 1.309(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C16 1.438(3) . ?
F1 C19 1.370(3) . ?
C12 C13 1.447(3) . ?
C12 C11 1.443(3) . ?
C12 C8 1.424(3) . ?
C13 C14 1.506(3) . ?
C1 C2 1.475(3) . ?
C16 C17 1.373(3) . ?
C16 C21 1.372(3) . ?
C8 C9 1.421(3) . ?
C10 C9 1.323(3) . ?
C10 C15 1.477(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.393(3) . ?
C9 H9 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(3) . ?
C19 C18 1.351(4) . ?
C19 C20 1.357(4) . ?
C18 H18 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(4) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.364(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(5) . ?
C6 H6 0.9300 . ?
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
Cu1 O1 C1 N1 3.2(3) . . . . ?
Cu1 O1 C1 C2 -178.36(14) . . . . ?
Cu1 O2 C8 C12 2.4(3) . . . . ?
Cu1 O2 C8 C9 -178.03(15) . . . . ?
Cu1 N2 N1 C1 -4.4(2) . . . . ?
Cu1 N2 C13 C12 2.4(3) . . . . ?
Cu1 N2 C13 C14 -175.35(15) . . . . ?
Cu1 N3 C16 C17 -93.9(2) . . . . ?
Cu1 N3 C16 C21 83.8(2) . . . . ?
O1 C1 C2 C3 8.0(3) . . . . ?
O1 C1 C2 C7 -170.6(2) . . . . ?
O3 C10 C9 C8 -3.0(4) . . . . ?
O2 C8 C9 C10 179.7(2) . . . . ?
N2 Cu1 O2 C8 -5.20(19) . . . . ?
N2 N1 C1 O1 0.8(3) . . . . ?
N2 N1 C1 C2 -177.59(17) . . . . ?
N1 N2 C13 C12 179.45(16) . . . . ?
N1 N2 C13 C14 1.7(3) . . . . ?
N1 C1 C2 C3 -173.45(19) . . . . ?
N1 C1 C2 C7 7.9(3) . . . . ?
N3 Cu1 O2 C8 178.77(19) . . . . ?
N3 C16 C17 C18 177.5(2) . . . . ?
N3 C16 C21 C20 -176.7(2) . . . . ?
F1 C19 C18 C17 -177.8(2) . . . . ?
F1 C19 C20 C21 178.6(2) . . . . ?
C12 C8 C9 C10 -0.7(3) . . . . ?
C13 N2 N1 C1 178.03(18) . . . . ?
C13 C12 C11 O3 172.63(18) . . . . ?
C13 C12 C11 O4 -9.0(4) . . . . ?
C13 C12 C8 O2 4.8(3) . . . . ?
C13 C12 C8 C9 -174.8(2) . . . . ?
C1 C2 C3 C4 -177.1(2) . . . . ?
C1 C2 C7 C6 177.6(2) . . . . ?
C11 O3 C10 C9 0.6(3) . . . . ?
C11 O3 C10 C15 -178.4(2) . . . . ?
C11 C12 C13 N2 171.92(18) . . . . ?
C11 C12 C13 C14 -10.5(3) . . . . ?
C11 C12 C8 O2 -174.2(2) . . . . ?
C11 C12 C8 C9 6.3(3) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C21 C20 C19 -0.3(4) . . . . ?
C8 C12 C13 N2 -7.0(3) . . . . ?
C8 C12 C13 C14 170.6(2) . . . . ?
C8 C12 C11 O3 -8.3(3) . . . . ?
C8 C12 C11 O4 170.0(2) . . . . ?
C10 O3 C11 O4 -173.4(2) . . . . ?
C10 O3 C11 C12 5.2(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C7 C6 C5 -0.1(5) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C15 C10 C9 C8 175.9(2) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C7 C2 C3 C4 1.6(4) . . . . ?
C20 C19 C18 C17 2.1(4) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
