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#$Date: 2022-03-16 11:43:49 +0200 (Wed, 16 Mar 2022) $
#$Revision: 273728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104768.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_8104768
loop_
_publ_author_name
'Zhang, Lan'
'Wang, Lu'
'Ding, Wu-Xiu'
'Wang, Qiang'
'Chen, Meng-Juan'
_publ_section_title
;
 Crystal structure of (OC‐6‐13)‐aqua‐tris
 (3‐bromopyridine‐κ1
 N)‐bis(trifluoroacetato‐κ1 O)cadmium(II) C19H14Br3CdF6N3O5
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               567
_journal_paper_doi               10.1515/ncrs-2020-0631
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C19 H14 Br3 Cd F6 N3 O5'
_chemical_formula_sum            'C19 H14 Br3 Cd F6 N3 O5'
_chemical_formula_weight         830.46
_chemical_name_systematic
;
aqua-\kO-bis(trans-η¹-trifluoroacetato-\kO)-\
tris(3-bromopyridine-\kN)-cadmium(II)
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                102.707(2)
_cell_angle_beta                 96.854(2)
_cell_angle_gamma                112.550(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2591(4)
_cell_length_b                   9.6573(5)
_cell_length_c                   16.9256(9)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.35
_cell_volume                     1328.20(12)
_computing_cell_refinement       'SAINT (Bruker, 2016) [1]'
_computing_data_collection       'SAINT (Bruker, 2016) [1]'
_computing_data_reduction        'SAINT (Bruker, 2016) [1]'
_computing_molecular_graphics    'Diamond 4.0 [3]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [4]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [2]'
_computing_structure_solution    'ShelXL (Sheldrick, 2015) [2]'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.386
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0789 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.3514. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5452
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0291
_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)+(0.0174P)²+2.0316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4422
_reflns_number_total             5452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0631_suppl.cif
_cod_data_source_block           mo_0114_2_0m
_cod_database_code               8104768
_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   0.614
_shelx_estimated_absorpt_t_min   0.497
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(F6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(F5A) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 F4, F4A, F5, F5A, F6, F6A, C4, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C4)=FVAR(1)
5.a Rotating group:
 O5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19)
;
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
Cd1 Cd 0.30460(3) 0.68572(3) 0.69225(2) 0.03136(7) Uani 1 1 d . . . . .
Br1 Br 0.68636(5) 0.30490(5) 0.64930(3) 0.04763(11) Uani 1 1 d . . . . .
Br2 Br -0.23747(5) 0.60816(5) 0.86902(3) 0.05333(12) Uani 1 1 d . . . . .
Br3 Br 0.73100(5) 0.97817(5) 1.03919(2) 0.05318(12) Uani 1 1 d . . . . .
F1 F 0.3589(3) 1.0221(3) 0.49948(16) 0.0584(6) Uani 1 1 d . . . . .
F2 F 0.1073(3) 0.9036(3) 0.45142(16) 0.0641(7) Uani 1 1 d . . . . .
F3 F 0.2015(4) 1.0589(3) 0.57501(16) 0.0669(7) Uani 1 1 d . . . . .
F4 F 0.1415(19) 0.3070(16) 0.9060(11) 0.098(4) Uani 0.655(8) 1 d . U P A 1
F4A F 0.3769(19) 0.500(2) 0.9347(11) 0.087(5) Uani 0.345(8) 1 d . U P A 2
F5 F 0.3309(13) 0.5375(10) 0.9474(6) 0.108(4) Uani 0.655(8) 1 d . U P A 1
F5A F 0.170(3) 0.290(2) 0.9007(17) 0.073(6) Uani 0.345(8) 1 d . U P A 2
F6 F 0.3659(8) 0.3350(9) 0.8789(5) 0.128(3) Uani 0.655(8) 1 d . U P A 1
F6A F 0.1227(15) 0.4828(13) 0.9267(6) 0.103(4) Uani 0.345(8) 1 d . U P A 2
O1 O 0.3370(3) 0.8566(3) 0.61373(15) 0.0365(5) Uani 1 1 d . . . . .
O2 O 0.1032(3) 0.6880(3) 0.52694(15) 0.0412(6) Uani 1 1 d . . . . .
O3 O 0.3079(3) 0.5588(3) 0.79412(16) 0.0433(6) Uani 1 1 d . . . . .
O4 O 0.0998(4) 0.3243(4) 0.75271(19) 0.0766(11) Uani 1 1 d . . . . .
O5 O 0.1291(3) 0.4374(3) 0.61826(16) 0.0445(6) Uani 1 1 d . . . . .
H5A H 0.042576 0.436784 0.588048 0.067 Uiso 1 1 d R U . . .
H5B H 0.088133 0.381815 0.652429 0.067 Uiso 1 1 d R U . . .
N1 N 0.5051(3) 0.6284(3) 0.64113(17) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.1125(3) 0.7632(3) 0.74139(18) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.5056(3) 0.9057(3) 0.80080(18) 0.0349(6) Uani 1 1 d . . . . .
C1 C 0.2184(4) 0.8155(4) 0.5550(2) 0.0328(7) Uani 1 1 d . . . . .
C2 C 0.2200(4) 0.9501(4) 0.5195(2) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.2166(5) 0.4317(4) 0.8017(2) 0.0423(9) Uani 1 1 d . . . . .
C4 C 0.2698(13) 0.4017(13) 0.8843(6) 0.060(2) Uani 0.655(8) 1 d . U P A 1
C4A C 0.216(3) 0.428(2) 0.8936(12) 0.050(4) Uani 0.345(8) 1 d . U P A 2
C5 C 0.5326(4) 0.5089(4) 0.6548(2) 0.0355(8) Uani 1 1 d . . . . .
H5 H 0.470083 0.447623 0.685653 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6497(4) 0.4726(4) 0.6253(2) 0.0351(8) Uani 1 1 d . . . . .
C7 C 0.7413(4) 0.5573(4) 0.5788(2) 0.0392(8) Uani 1 1 d . . . . .
H7 H 0.822145 0.532772 0.558012 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7096(4) 0.6787(4) 0.5642(2) 0.0420(9) Uani 1 1 d . . . . .
H8 H 0.768148 0.739453 0.532009 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5928(4) 0.7117(4) 0.5963(2) 0.0404(8) Uani 1 1 d . . . . .
H9 H 0.573665 0.796870 0.586278 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0088(4) 0.6794(4) 0.7796(2) 0.0370(8) Uani 1 1 d . . . . .
H10 H 0.009941 0.584030 0.785110 0.044 Uiso 1 1 calc R U . . .
C11 C -0.1001(4) 0.7275(4) 0.8114(2) 0.0366(8) Uani 1 1 d . . . . .
C12 C -0.1071(4) 0.8636(4) 0.8021(2) 0.0407(8) Uani 1 1 d . . . . .
H12 H -0.183900 0.896236 0.822082 0.049 Uiso 1 1 calc R U . . .
C13 C -0.0001(5) 0.9500(5) 0.7631(2) 0.0441(9) Uani 1 1 d . . . . .
H13 H -0.000674 1.044653 0.756010 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1086(4) 0.8977(4) 0.7343(2) 0.0388(8) Uani 1 1 d . . . . .
H14 H 0.183750 0.959353 0.708305 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5502(4) 0.8920(4) 0.8760(2) 0.0346(7) Uani 1 1 d . . . . .
H15 H 0.495706 0.795353 0.887326 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6722(4) 1.0132(4) 0.9374(2) 0.0390(8) Uani 1 1 d . . . . .
C17 C 0.7517(5) 1.1547(5) 0.9230(3) 0.0552(11) Uani 1 1 d . . . . .
H17 H 0.835496 1.239830 0.964828 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7058(6) 1.1688(5) 0.8462(3) 0.0683(14) Uani 1 1 d . . . . .
H18 H 0.758856 1.264411 0.833617 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5821(5) 1.0433(5) 0.7870(3) 0.0543(11) Uani 1 1 d . . . . .
H19 H 0.550341 1.055610 0.734467 0.065 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 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O3 168.04(9) . .
O1 Cd1 N1 88.29(9) . .
O1 Cd1 N2 87.44(9) . .
O1 Cd1 N3 86.02(9) . .
O3 Cd1 N1 92.94(10) . .
O3 Cd1 N2 90.83(10) . .
O3 Cd1 N3 82.08(9) . .
O5 Cd1 O1 111.81(9) . .
O5 Cd1 O3 80.14(9) . .
O5 Cd1 N1 87.23(10) . .
O5 Cd1 N2 96.19(10) . .
O5 Cd1 N3 161.87(9) . .
N1 Cd1 N2 175.30(10) . .
N1 Cd1 N3 90.13(10) . .
N2 Cd1 N3 87.61(10) . .
C1 O1 Cd1 114.2(2) . .
C3 O3 Cd1 133.6(2) . .
Cd1 O5 H5A 110.9 . .
Cd1 O5 H5B 110.4 . .
H5A O5 H5B 103.1 . .
C5 N1 Cd1 120.2(2) . .
C5 N1 C9 118.4(3) . .
C9 N1 Cd1 121.4(2) . .
C10 N2 Cd1 121.6(2) . .
C10 N2 C14 118.1(3) . .
C14 N2 Cd1 120.3(2) . .
C15 N3 Cd1 121.2(2) . .
C19 N3 Cd1 121.1(3) . .
C19 N3 C15 117.7(3) . .
O1 C1 C2 113.3(3) . .
O2 C1 O1 128.2(3) . .
O2 C1 C2 118.3(3) . .
F1 C2 C1 111.8(3) . .
F2 C2 F1 106.0(3) . .
F2 C2 F3 107.7(3) . .
F2 C2 C1 113.5(3) . .
F3 C2 F1 106.3(3) . .
F3 C2 C1 111.1(3) . .
O3 C3 C4 113.8(5) . .
O3 C3 C4A 114.6(7) . .
O4 C3 O3 130.3(4) . .
O4 C3 C4 115.7(5) . .
O4 C3 C4A 112.1(8) . .
F4 C4 F5 104.1(13) . .
F4 C4 C3 110.1(10) . .
F5 C4 C3 109.8(9) . .
F6 C4 F4 106.9(11) . .
F6 C4 F5 112.8(10) . .
F6 C4 C3 112.7(8) . .
F4A C4A C3 105.0(16) . .
F5A C4A F4A 103(2) . .
F5A C4A F6A 105(2) . .
F5A C4A C3 112.5(18) . .
F6A C4A F4A 116.3(17) . .
F6A C4A C3 114.4(14) . .
N1 C5 H5 119.3 . .
N1 C5 C6 121.3(3) . .
C6 C5 H5 119.3 . .
C5 C6 Br1 119.2(3) . .
C5 C6 C7 121.1(3) . .
C7 C6 Br1 119.7(3) . .
C6 C7 H7 121.6 . .
C8 C7 C6 116.8(3) . .
C8 C7 H7 121.6 . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.1 . .
N1 C9 C8 122.5(3) . .
N1 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
N2 C10 H10 119.1 . .
N2 C10 C11 121.8(3) . .
C11 C10 H10 119.1 . .
C10 C11 Br2 119.6(3) . .
C10 C11 C12 120.1(3) . .
C12 C11 Br2 120.2(3) . .
C11 C12 H12 121.0 . .
C13 C12 C11 118.1(4) . .
C13 C12 H12 121.0 . .
C12 C13 H13 120.4 . .
C12 C13 C14 119.1(4) . .
C14 C13 H13 120.4 . .
N2 C14 C13 122.8(3) . .
N2 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
N3 C15 H15 118.9 . .
N3 C15 C16 122.3(3) . .
C16 C15 H15 118.9 . .
C15 C16 Br3 118.7(3) . .
C17 C16 Br3 121.2(3) . .
C17 C16 C15 120.1(4) . .
C16 C17 H17 121.2 . .
C18 C17 C16 117.7(4) . .
C18 C17 H17 121.2 . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.8(4) . .
C19 C18 H18 120.1 . .
N3 C19 C18 122.6(4) . .
N3 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.294(2) .
Cd1 O3 2.329(2) .
Cd1 O5 2.272(2) .
Cd1 N1 2.337(3) .
Cd1 N2 2.348(3) .
Cd1 N3 2.406(3) .
Br1 C6 1.893(3) .
Br2 C11 1.888(3) .
Br3 C16 1.885(4) .
F1 C2 1.332(4) .
F2 C2 1.321(4) .
F3 C2 1.326(4) .
F4 C4 1.343(17) .
F4A C4A 1.39(2) .
F5 C4 1.361(14) .
F5A C4A 1.28(3) .
F6 C4 1.283(14) .
F6A C4A 1.29(2) .
O1 C1 1.258(4) .
O2 C1 1.222(4) .
O3 C3 1.239(4) .
O4 C3 1.216(5) .
O5 H5A 0.8949 .
O5 H5B 0.8940 .
N1 C5 1.334(4) .
N1 C9 1.341(4) .
N2 C10 1.334(4) .
N2 C14 1.344(4) .
N3 C15 1.341(4) .
N3 C19 1.333(5) .
C1 C2 1.543(5) .
C3 C4 1.551(11) .
C3 C4A 1.56(2) .
C5 H5 0.9500 .
C5 C6 1.375(5) .
C6 C7 1.384(5) .
C7 H7 0.9500 .
C7 C8 1.377(5) .
C8 H8 0.9500 .
C8 C9 1.376(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C10 C11 1.379(5) .
C11 C12 1.382(5) .
C12 H12 0.9500 .
C12 C13 1.370(5) .
C13 H13 0.9500 .
C13 C14 1.379(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.377(5) .
C16 C17 1.374(6) .
C17 H17 0.9500 .
C17 C18 1.372(6) .
C18 H18 0.9500 .
C18 C19 1.382(6) .
C19 H19 0.9500 .
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
O5 H5A O2 0.89 2.04 2.750(3) 135.6 2_566 yes
O5 H5B O4 0.89 1.90 2.731(4) 153.4 . yes
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
Cd1 O1 C1 O2 -13.2(5) . . . .
Cd1 O1 C1 C2 163.1(2) . . . .
Cd1 O3 C3 O4 7.5(8) . . . .
Cd1 O3 C3 C4 -178.1(6) . . . .
Cd1 O3 C3 C4A -151.1(9) . . . .
Cd1 N1 C5 C6 179.8(2) . . . .
Cd1 N1 C9 C8 -178.8(3) . . . .
Cd1 N2 C10 C11 177.5(3) . . . .
Cd1 N2 C14 C13 -179.1(3) . . . .
Cd1 N3 C15 C16 175.7(3) . . . .
Cd1 N3 C19 C18 -175.4(4) . . . .
Br1 C6 C7 C8 -179.4(3) . . . .
Br2 C11 C12 C13 177.1(3) . . . .
Br3 C16 C17 C18 177.4(4) . . . .
O1 C1 C2 F1 52.1(4) . . . .
O1 C1 C2 F2 172.0(3) . . . .
O1 C1 C2 F3 -66.5(4) . . . .
O2 C1 C2 F1 -131.3(3) . . . .
O2 C1 C2 F2 -11.4(5) . . . .
O2 C1 C2 F3 110.1(4) . . . .
O3 C3 C4 F4 152.5(10) . . . .
O3 C3 C4 F5 38.3(12) . . . .
O3 C3 C4 F6 -88.3(8) . . . .
O3 C3 C4A F4A -45.2(16) . . . .
O3 C3 C4A F5A -156.7(19) . . . .
O3 C3 C4A F6A 83.6(15) . . . .
O4 C3 C4 F4 -32.3(14) . . . .
O4 C3 C4 F5 -146.4(9) . . . .
O4 C3 C4 F6 87.0(8) . . . .
O4 C3 C4A F4A 152.3(12) . . . .
O4 C3 C4A F5A 41(2) . . . .
O4 C3 C4A F6A -79.0(14) . . . .
N1 C5 C6 Br1 178.4(3) . . . .
N1 C5 C6 C7 -1.2(5) . . . .
N2 C10 C11 Br2 -177.3(3) . . . .
N2 C10 C11 C12 1.8(5) . . . .
N3 C15 C16 Br3 -177.3(3) . . . .
N3 C15 C16 C17 0.7(6) . . . .
C5 N1 C9 C8 -0.1(5) . . . .
C5 C6 C7 C8 0.2(5) . . . .
C6 C7 C8 C9 0.8(6) . . . .
C7 C8 C9 N1 -0.9(6) . . . .
C9 N1 C5 C6 1.1(5) . . . .
C10 N2 C14 C13 -1.5(5) . . . .
C10 C11 C12 C13 -2.1(5) . . . .
C11 C12 C13 C14 0.6(6) . . . .
C12 C13 C14 N2 1.2(6) . . . .
C14 N2 C10 C11 -0.1(5) . . . .
C15 N3 C19 C18 1.4(7) . . . .
C15 C16 C17 C18 -0.5(7) . . . .
C16 C17 C18 C19 0.8(8) . . . .
C17 C18 C19 N3 -1.3(8) . . . .
C19 N3 C15 C16 -1.1(5) . . . .
