#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:03:56 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126692.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_7126692
loop_
_publ_author_name
'Li, Deng-Yuan'
'Chen, Jia-Yan'
'Feng, Da-Fu'
'Chen, Shuang'
'Xu, Xian-Kuan'
'Dang, Li'
'Liu, Pei-Nian'
_publ_section_title
;
 Construction of multiple bonds via a domino reaction of
 trifluoroacetimidoyl nitriles with in situ generated bis-nucleophiles.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8222
_journal_page_last               8225
_journal_paper_doi               10.1039/d0cc02398a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C18 H13 Br F3 N3'
_chemical_formula_sum            'C18 H13 Br F3 N3'
_chemical_formula_weight         408.21
_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_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.6780(5)
_cell_length_b                   11.5222(2)
_cell_length_c                   26.8116(6)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      53.892
_cell_measurement_theta_min      2.797
_cell_volume                     6699.9(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            69365
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.025
_diffrn_reflns_theta_min         3.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1421 before and 0.0695 after correction. The Ratio of minimum to maximum transmission is 0.7335. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         12722
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+16.7215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8153
_reflns_number_total             12722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02398a2.cif
_cod_data_source_block           mjl18420_0m_pl
_cod_depositor_comments          'Adding full bibliography for 7126692.cif.'
_cod_database_code               7126692
_shelx_shelxl_version_number     2017/1
_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   0.928
_shelx_estimated_absorpt_t_min   0.824
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C17(H17),
 C18(H18), N4(H4), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
 C32(H32), C35(H35), C36(H36), N7(H7), C38(H38), C39(H39), C41(H41), C42(H42),
 C44(H44), C45(H45), C50(H50), C53(H53), C54(H54), N10(H10), C56(H56), C57(H57),
  C59(H59), C60(H60), C62(H62), C63(H63), C68(H68), C71(H71), C72(H72)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C51(H51A,H51B,H51C), C69(H69A,H69B,
 H69C)
;
_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
Br1 Br 0.75816(2) 0.42934(5) 0.24699(2) 0.04201(15) Uani 1 1 d . . . . .
F1 F 0.5106(2) 1.2519(5) 0.45124(14) 0.128(2) Uani 1 1 d . . . . .
F2 F 0.57047(19) 1.1574(5) 0.42694(15) 0.141(2) Uani 1 1 d . . . . .
F3 F 0.4945(3) 1.0801(5) 0.43023(18) 0.161(3) Uani 1 1 d . . . . .
N1 N 0.45593(17) 1.0969(3) 0.23157(15) 0.0356(9) Uani 1 1 d . . . . .
H1 H 0.430453 1.113856 0.198049 0.043 Uiso 1 1 calc R . . . .
N2 N 0.48590(16) 1.1407(3) 0.32331(16) 0.0363(10) Uani 1 1 d . . . . .
N3 N 0.43609(17) 1.2938(3) 0.35101(16) 0.0362(10) Uani 1 1 d . . . . .
C1 C 0.70196(19) 0.5485(4) 0.24481(19) 0.0311(11) Uani 1 1 d . . . . .
C2 C 0.6593(2) 0.5869(4) 0.19541(19) 0.0359(12) Uani 1 1 d . . . . .
H2 H 0.657415 0.552803 0.162508 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6194(2) 0.6755(4) 0.19404(19) 0.0335(11) Uani 1 1 d . . . . .
H3 H 0.590256 0.702381 0.159907 0.040 Uiso 1 1 calc R . . . .
C4 C 0.62105(19) 0.7263(4) 0.24191(18) 0.0292(10) Uani 1 1 d . . . . .
C5 C 0.6644(2) 0.6850(4) 0.29109(19) 0.0345(11) Uani 1 1 d . . . . .
H5 H 0.666262 0.717639 0.324245 0.041 Uiso 1 1 calc R . . . .
C6 C 0.7048(2) 0.5973(4) 0.29259(19) 0.0352(11) Uani 1 1 d . . . . .
H6 H 0.734421 0.570718 0.326538 0.042 Uiso 1 1 calc R . . . .
C7 C 0.57847(19) 0.8226(4) 0.24001(18) 0.0288(10) Uani 1 1 d . . . . .
C8 C 0.59577(19) 0.9100(4) 0.27885(18) 0.0312(11) Uani 1 1 d . . . . .
H8 H 0.636064 0.908593 0.307009 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5563(2) 0.9990(4) 0.27791(19) 0.0358(11) Uani 1 1 d . . . . .
H9 H 0.569581 1.056962 0.305418 0.043 Uiso 1 1 calc R . . . .
C10 C 0.49731(19) 1.0042(4) 0.23685(18) 0.0290(10) Uani 1 1 d . . . . .
C11 C 0.4503(2) 1.1631(4) 0.2711(2) 0.0337(11) Uani 1 1 d . . . . .
C12 C 0.4753(2) 1.2071(5) 0.3587(2) 0.0400(12) Uani 1 1 d . . . . .
C13 C 0.4015(2) 1.3183(4) 0.2976(2) 0.0345(11) Uani 1 1 d . . . . .
C14 C 0.4074(2) 1.2550(4) 0.2566(2) 0.0350(11) Uani 1 1 d . . . . .
H14 H 0.383170 1.272517 0.219498 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3582(2) 1.4193(4) 0.2873(2) 0.0456(13) Uani 1 1 d . . . . .
H15A H 0.331044 1.406981 0.306370 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.333278 1.426071 0.248067 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.381969 1.490726 0.300530 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.5127(3) 1.1770(7) 0.4169(2) 0.0660(19) Uani 1 1 d . . . . .
C17 C 0.4795(2) 0.9184(4) 0.19783(19) 0.0346(11) Uani 1 1 d . . . . .
H17 H 0.439289 0.920670 0.169528 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5188(2) 0.8293(4) 0.19906(18) 0.0326(11) Uani 1 1 d . . . . .
H18 H 0.505130 0.771301 0.171605 0.039 Uiso 1 1 calc R . . . .
Br2 Br 0.25720(2) 0.68611(5) 0.26028(3) 0.05021(17) Uani 1 1 d . . . . .
F4 F -0.18577(18) -0.1438(4) 0.04950(13) 0.0933(14) Uani 1 1 d . . . . .
F5 F -0.10409(18) -0.0513(5) 0.06759(14) 0.1181(19) Uani 1 1 d . . . . .
F6 F -0.1777(3) 0.0271(4) 0.07792(16) 0.132(2) Uani 1 1 d . . . . .
N4 N -0.00842(16) -0.0242(3) 0.26520(15) 0.0362(10) Uani 1 1 d . . . . .
H4 H 0.003141 -0.047873 0.299076 0.043 Uiso 1 1 calc R . . . .
N5 N -0.07536(16) -0.0538(3) 0.17578(15) 0.0341(9) Uani 1 1 d . . . . .
N6 N -0.15708(16) -0.1928(3) 0.15315(16) 0.0361(9) Uani 1 1 d . . . . .
C19 C 0.20816(19) 0.5544(4) 0.2581(2) 0.0340(11) Uani 1 1 d . . . . .
C20 C 0.21237(19) 0.5052(4) 0.3064(2) 0.0342(11) Uani 1 1 d . . . . .
H20 H 0.238499 0.538008 0.340398 0.041 Uiso 1 1 calc R . . . .
C21 C 0.17763(19) 0.4071(4) 0.30431(18) 0.0306(11) Uani 1 1 d . . . . .
H21 H 0.180457 0.372088 0.337312 0.037 Uiso 1 1 calc R . . . .
C22 C 0.13843(18) 0.3584(4) 0.25452(18) 0.0271(10) Uani 1 1 d . . . . .
C23 C 0.1351(2) 0.4117(4) 0.20697(19) 0.0353(11) Uani 1 1 d . . . . .
H23 H 0.108390 0.380627 0.172789 0.042 Uiso 1 1 calc R . . . .
C24 C 0.1698(2) 0.5094(4) 0.2084(2) 0.0358(11) Uani 1 1 d . . . . .
H24 H 0.167273 0.544841 0.175523 0.043 Uiso 1 1 calc R . . . .
C25 C 0.10140(18) 0.2544(4) 0.25394(17) 0.0261(10) Uani 1 1 d . . . . .
C26 C 0.12261(19) 0.1726(4) 0.29527(18) 0.0316(11) Uani 1 1 d . . . . .
H26 H 0.162978 0.180711 0.322895 0.038 Uiso 1 1 calc R . . . .
C27 C 0.08681(19) 0.0799(4) 0.29749(17) 0.0310(11) Uani 1 1 d . . . . .
H27 H 0.102630 0.025316 0.326365 0.037 Uiso 1 1 calc R . . . .
C28 C 0.02735(18) 0.0662(4) 0.25730(17) 0.0265(10) Uani 1 1 d . . . . .
C29 C -0.05802(19) -0.0801(4) 0.22822(19) 0.0315(11) Uani 1 1 d . . . . .
C30 C -0.1243(2) -0.1113(4) 0.14235(19) 0.0369(12) Uani 1 1 d . . . . .
C31 C -0.1385(2) -0.2196(4) 0.2065(2) 0.0330(11) Uani 1 1 d . . . . .
C32 C -0.0892(2) -0.1645(4) 0.24522(19) 0.0338(11) Uani 1 1 d . . . . .
H32 H -0.076331 -0.182862 0.282714 0.041 Uiso 1 1 calc R . . . .
C33 C -0.1747(2) -0.3107(4) 0.2209(2) 0.0409(12) Uani 1 1 d . . . . .
H33A H -0.218097 -0.287343 0.207290 0.061 Uiso 1 1 calc GR . . . .
H33B H -0.158273 -0.319646 0.260559 0.061 Uiso 1 1 calc GR . . . .
H33C H -0.171381 -0.384715 0.204258 0.061 Uiso 1 1 calc GR . . . .
C34 C -0.1474(3) -0.0734(6) 0.0839(2) 0.0572(16) Uani 1 1 d . . . . .
C35 C 0.0061(2) 0.1444(4) 0.21465(18) 0.0329(11) Uani 1 1 d . . . . .
H35 H -0.033688 0.134408 0.186305 0.039 Uiso 1 1 calc R . . . .
C36 C 0.0425(2) 0.2372(4) 0.21310(18) 0.0334(11) Uani 1 1 d . . . . .
H36 H 0.027150 0.290374 0.183615 0.040 Uiso 1 1 calc R . . . .
Br3 Br 0.35152(3) 1.15108(5) 0.08127(3) 0.05526(18) Uani 1 1 d . . . . .
F7 F 0.59927(12) 0.3278(2) 0.04904(13) 0.0539(8) Uani 1 1 d . . . . .
F8 F 0.66250(14) 0.1898(3) 0.06736(17) 0.0765(11) Uani 1 1 d . . . . .
F9 F 0.65588(17) 0.2907(4) 0.13092(13) 0.0920(14) Uani 1 1 d . . . . .
N7 N 0.72507(16) 0.6803(3) 0.08161(16) 0.0365(10) Uani 1 1 d . . . . .
H7 H 0.757026 0.723365 0.084819 0.044 Uiso 1 1 calc R . . . .
N8 N 0.69035(15) 0.4902(3) 0.08037(14) 0.0282(9) Uani 1 1 d . . . . .
N9 N 0.75465(16) 0.3303(3) 0.07941(15) 0.0324(9) Uani 1 1 d . . . . .
C37 C 0.4205(2) 1.0784(4) 0.0746(2) 0.0371(12) Uani 1 1 d . . . . .
C38 C 0.4104(2) 0.9919(4) 0.0371(2) 0.0382(12) Uani 1 1 d . . . . .
H38 H 0.369696 0.974067 0.012174 0.046 Uiso 1 1 calc R . . . .
C39 C 0.4600(2) 0.9305(4) 0.03589(18) 0.0328(11) Uani 1 1 d . . . . .
H39 H 0.452828 0.870586 0.009724 0.039 Uiso 1 1 calc R . . . .
C40 C 0.5200(2) 0.9545(4) 0.07202(18) 0.0289(10) Uani 1 1 d . . . . .
C41 C 0.5288(2) 1.0472(4) 0.1076(2) 0.0414(12) Uani 1 1 d . . . . .
H41 H 0.569456 1.068056 0.131599 0.050 Uiso 1 1 calc R . . . .
C42 C 0.4792(2) 1.1098(4) 0.1086(2) 0.0442(13) Uani 1 1 d . . . . .
H42 H 0.485869 1.173732 0.132722 0.053 Uiso 1 1 calc R . . . .
C43 C 0.5726(2) 0.8827(4) 0.07294(18) 0.0290(10) Uani 1 1 d . . . . .
C44 C 0.56371(19) 0.7726(4) 0.04951(17) 0.0294(10) Uani 1 1 d . . . . .
H44 H 0.522804 0.744427 0.031259 0.035 Uiso 1 1 calc R . . . .
C45 C 0.61222(19) 0.7029(4) 0.05185(18) 0.0309(11) Uani 1 1 d . . . . .
H45 H 0.604380 0.628366 0.035337 0.037 Uiso 1 1 calc R . . . .
C46 C 0.6727(2) 0.7422(4) 0.07849(18) 0.0300(10) Uani 1 1 d . . . . .
C47 C 0.73399(19) 0.5639(4) 0.08043(17) 0.0282(10) Uani 1 1 d . . . . .
C48 C 0.70473(19) 0.3793(4) 0.07995(17) 0.0287(10) Uani 1 1 d . . . . .
C49 C 0.79835(19) 0.4061(4) 0.07882(18) 0.0330(11) Uani 1 1 d . . . . .
C50 C 0.78979(19) 0.5232(4) 0.07963(18) 0.0347(12) Uani 1 1 d . . . . .
H50 H 0.820658 0.575931 0.079659 0.042 Uiso 1 1 calc R . . . .
C51 C 0.8550(2) 0.3548(5) 0.0762(2) 0.0433(13) Uani 1 1 d . . . . .
H51A H 0.872243 0.296534 0.104958 0.065 Uiso 1 1 calc GR . . . .
H51B H 0.885460 0.416185 0.081282 0.065 Uiso 1 1 calc GR . . . .
H51C H 0.844379 0.318121 0.040598 0.065 Uiso 1 1 calc GR . . . .
C52 C 0.6564(2) 0.2961(4) 0.0822(2) 0.0374(12) Uani 1 1 d . . . . .
C53 C 0.6819(2) 0.8525(4) 0.1013(2) 0.0385(12) Uani 1 1 d . . . . .
H53 H 0.722753 0.881537 0.118747 0.046 Uiso 1 1 calc R . . . .
C54 C 0.6334(2) 0.9207(4) 0.0992(2) 0.0382(12) Uani 1 1 d . . . . .
H54 H 0.641346 0.994994 0.116021 0.046 Uiso 1 1 calc R . . . .
Br4 Br 0.49399(2) 0.44439(5) 0.08067(2) 0.05201(17) Uani 1 1 d . . . . .
F10 F 0.1888(2) 1.3890(4) 0.1069(2) 0.1243(19) Uani 1 1 d . . . . .
F11 F 0.24088(17) 1.2583(4) 0.1008(3) 0.140(2) Uani 1 1 d . . . . .
F12 F 0.1810(2) 1.3325(5) 0.03247(17) 0.151(2) Uani 1 1 d . U . . .
N10 N 0.11795(16) 0.9126(3) 0.07482(16) 0.0351(10) Uani 1 1 d . . . . .
H10 H 0.089542 0.868561 0.078567 0.042 Uiso 1 1 calc R . . . .
N11 N 0.15105(16) 1.1044(3) 0.07529(15) 0.0313(9) Uani 1 1 d . . . . .
N12 N 0.08450(17) 1.2625(3) 0.07405(15) 0.0353(9) Uani 1 1 d . . . . .
C55 C 0.4212(2) 0.5280(4) 0.07142(18) 0.0338(11) Uani 1 1 d . . . . .
C56 C 0.4243(2) 0.6468(4) 0.07683(18) 0.0342(11) Uani 1 1 d . . . . .
H56 H 0.461767 0.686420 0.083071 0.041 Uiso 1 1 calc R . . . .
C57 C 0.3728(2) 0.7079(4) 0.07311(18) 0.0316(11) Uani 1 1 d . . . . .
H57 H 0.375230 0.789887 0.077211 0.038 Uiso 1 1 calc R . . . .
C58 C 0.31704(19) 0.6521(4) 0.06344(17) 0.0290(10) Uani 1 1 d . . . . .
C59 C 0.3149(2) 0.5324(4) 0.05630(18) 0.0323(11) Uani 1 1 d . . . . .
H59 H 0.277208 0.492447 0.048507 0.039 Uiso 1 1 calc R . . . .
C60 C 0.3668(2) 0.4702(4) 0.06033(19) 0.0365(12) Uani 1 1 d . . . . .
H60 H 0.364657 0.388403 0.055459 0.044 Uiso 1 1 calc R . . . .
C61 C 0.26348(19) 0.7189(4) 0.06330(17) 0.0276(10) Uani 1 1 d . . . . .
C62 C 0.22299(19) 0.6722(4) 0.08364(19) 0.0327(11) Uani 1 1 d . . . . .
H62 H 0.227959 0.593738 0.095469 0.039 Uiso 1 1 calc R . . . .
C63 C 0.1759(2) 0.7368(4) 0.08708(19) 0.0358(12) Uani 1 1 d . . . . .
H63 H 0.148789 0.702225 0.101017 0.043 Uiso 1 1 calc R . . . .
C64 C 0.16747(19) 0.8522(4) 0.07038(18) 0.0297(10) Uani 1 1 d . . . . .
C65 C 0.1074(2) 1.0289(4) 0.07420(18) 0.0311(11) Uani 1 1 d . . . . .
C66 C 0.1362(2) 1.2150(4) 0.07599(18) 0.0327(11) Uani 1 1 d . . . . .
C67 C 0.0403(2) 1.1849(4) 0.07117(18) 0.0349(12) Uani 1 1 d . . . . .
C68 C 0.0503(2) 1.0681(4) 0.07212(19) 0.0355(11) Uani 1 1 d . . . . .
H68 H 0.019401 1.014660 0.071393 0.043 Uiso 1 1 calc R . . . .
C69 C -0.0206(2) 1.2352(5) 0.0652(2) 0.0467(14) Uani 1 1 d . . . . .
H69A H -0.013860 1.310429 0.083769 0.070 Uiso 1 1 calc GR . . . .
H69B H -0.040943 1.182335 0.081414 0.070 Uiso 1 1 calc GR . . . .
H69C H -0.046809 1.245839 0.026464 0.070 Uiso 1 1 calc GR . . . .
C70 C 0.1853(2) 1.2997(5) 0.0782(2) 0.0438(13) Uani 1 1 d . . . . .
C71 C 0.20679(19) 0.9000(4) 0.04872(18) 0.0313(11) Uani 1 1 d . . . . .
H71 H 0.201481 0.978157 0.036446 0.038 Uiso 1 1 calc R . . . .
C72 C 0.2536(2) 0.8332(4) 0.04515(18) 0.0318(11) Uani 1 1 d . . . . .
H72 H 0.279782 0.866386 0.029853 0.038 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 0.0150 0.0070 '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 -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 '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
C10 N1 H1 115.6 . . ?
C11 N1 H1 115.6 . . ?
C11 N1 C10 128.8(4) . . ?
C12 N2 C11 114.6(4) . . ?
C12 N3 C13 114.1(4) . . ?
C2 C1 Br1 119.8(3) . . ?
C6 C1 Br1 119.7(4) . . ?
C6 C1 C2 120.5(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C7 120.8(4) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C7 121.4(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C4 121.6(4) . . ?
C8 C7 C18 116.7(4) . . ?
C18 C7 C4 121.7(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 N1 123.1(4) . . ?
C17 C10 N1 118.5(4) . . ?
C17 C10 C9 118.3(4) . . ?
N1 C11 C14 119.5(4) . . ?
N2 C11 N1 119.4(4) . . ?
N2 C11 C14 121.1(4) . . ?
N2 C12 N3 130.6(5) . . ?
N2 C12 C16 114.3(4) . . ?
N3 C12 C16 115.1(4) . . ?
N3 C13 C14 121.3(4) . . ?
N3 C13 C15 115.7(4) . . ?
C14 C13 C15 123.0(5) . . ?
C11 C14 H14 120.9 . . ?
C13 C14 C11 118.1(5) . . ?
C13 C14 H14 120.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C16 F2 108.1(6) . . ?
F1 C16 F3 105.6(6) . . ?
F1 C16 C12 114.6(5) . . ?
F2 C16 C12 112.9(5) . . ?
F3 C16 F2 103.4(6) . . ?
F3 C16 C12 111.3(6) . . ?
C10 C17 H17 119.4 . . ?
C18 C17 C10 121.3(4) . . ?
C18 C17 H17 119.4 . . ?
C7 C18 H18 119.4 . . ?
C17 C18 C7 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C28 N4 H4 115.3 . . ?
C29 N4 H4 115.3 . . ?
C29 N4 C28 129.5(4) . . ?
C30 N5 C29 114.6(4) . . ?
C30 N6 C31 115.1(4) . . ?
C20 C19 Br2 119.1(4) . . ?
C24 C19 Br2 119.2(4) . . ?
C24 C19 C20 121.7(4) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C25 119.8(4) . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 C25 122.2(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 119.0(4) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C22 121.2(4) . . ?
C26 C25 C36 117.2(4) . . ?
C36 C25 C22 121.5(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 N4 116.6(4) . . ?
C35 C28 N4 124.3(4) . . ?
C35 C28 C27 119.0(4) . . ?
N4 C29 C32 120.3(4) . . ?
N5 C29 N4 118.2(4) . . ?
N5 C29 C32 121.4(4) . . ?
N5 C30 C34 114.4(4) . . ?
N6 C30 N5 129.7(5) . . ?
N6 C30 C34 115.8(4) . . ?
N6 C31 C32 120.8(4) . . ?
N6 C31 C33 117.1(4) . . ?
C32 C31 C33 122.2(4) . . ?
C29 C32 H32 120.8 . . ?
C31 C32 C29 118.4(4) . . ?
C31 C32 H32 120.8 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F4 C34 F5 108.0(5) . . ?
F4 C34 F6 105.6(5) . . ?
F4 C34 C30 114.8(5) . . ?
F5 C34 F6 104.4(5) . . ?
F5 C34 C30 113.9(5) . . ?
F6 C34 C30 109.3(5) . . ?
C28 C35 H35 119.9 . . ?
C28 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C25 C36 H36 119.2 . . ?
C35 C36 C25 121.5(4) . . ?
C35 C36 H36 119.2 . . ?
C46 N7 H7 115.0 . . ?
C47 N7 H7 115.0 . . ?
C47 N7 C46 129.9(4) . . ?
C48 N8 C47 114.3(4) . . ?
C48 N9 C49 114.6(4) . . ?
C38 C37 Br3 119.1(4) . . ?
C38 C37 C42 120.9(4) . . ?
C42 C37 Br3 119.9(4) . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.5(5) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5(4) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 117.4(4) . . ?
C39 C40 C43 121.1(4) . . ?
C41 C40 C43 121.4(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 119.3(5) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C40 121.6(4) . . ?
C44 C43 C54 116.9(4) . . ?
C54 C43 C40 121.4(4) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.4(4) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 N7 124.5(4) . . ?
C53 C46 N7 117.4(4) . . ?
C53 C46 C45 118.1(4) . . ?
N7 C47 C50 118.9(4) . . ?
N8 C47 N7 120.0(4) . . ?
N8 C47 C50 121.1(4) . . ?
N8 C48 C52 114.2(4) . . ?
N9 C48 N8 130.5(4) . . ?
N9 C48 C52 115.2(4) . . ?
N9 C49 C50 121.1(4) . . ?
N9 C49 C51 116.7(4) . . ?
C50 C49 C51 122.3(4) . . ?
C47 C50 H50 120.8 . . ?
C49 C50 C47 118.3(4) . . ?
C49 C50 H50 120.8 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F7 C52 C48 112.3(4) . . ?
F8 C52 F7 104.9(4) . . ?
F8 C52 C48 113.7(4) . . ?
F9 C52 F7 105.3(4) . . ?
F9 C52 F8 107.7(4) . . ?
F9 C52 C48 112.4(4) . . ?
C46 C53 H53 119.2 . . ?
C54 C53 C46 121.6(4) . . ?
C54 C53 H53 119.2 . . ?
C43 C54 H54 119.4 . . ?
C53 C54 C43 121.1(4) . . ?
C53 C54 H54 119.4 . . ?
C64 N10 H10 115.1 . . ?
C65 N10 H10 115.1 . . ?
C65 N10 C64 129.8(4) . . ?
C66 N11 C65 114.7(4) . . ?
C66 N12 C67 114.2(4) . . ?
C56 C55 Br4 118.8(3) . . ?
C60 C55 Br4 120.4(4) . . ?
C60 C55 C56 120.8(4) . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(4) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.5(4) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 C61 120.4(4) . . ?
C59 C58 C57 117.5(4) . . ?
C59 C58 C61 122.1(4) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.3(4) . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C59 119.4(4) . . ?
C55 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C58 121.5(4) . . ?
C62 C61 C72 117.3(4) . . ?
C72 C61 C58 121.1(4) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(4) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.7(4) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 N10 117.5(4) . . ?
C63 C64 C71 118.6(4) . . ?
C71 C64 N10 123.9(4) . . ?
N10 C65 C68 119.0(4) . . ?
N11 C65 N10 120.1(4) . . ?
N11 C65 C68 120.9(4) . . ?
N11 C66 C70 114.9(4) . . ?
N12 C66 N11 130.1(4) . . ?
N12 C66 C70 115.0(4) . . ?
N12 C67 C68 121.7(4) . . ?
N12 C67 C69 115.9(4) . . ?
C68 C67 C69 122.4(4) . . ?
C65 C68 H68 120.8 . . ?
C67 C68 C65 118.3(4) . . ?
C67 C68 H68 120.8 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F10 C70 F11 102.0(5) . . ?
F10 C70 C66 114.3(4) . . ?
F11 C70 C66 113.7(5) . . ?
F12 C70 F10 108.1(5) . . ?
F12 C70 F11 103.8(5) . . ?
F12 C70 C66 113.7(5) . . ?
C64 C71 H71 120.1 . . ?
C72 C71 C64 119.8(4) . . ?
C72 C71 H71 120.1 . . ?
C61 C72 H72 119.0 . . ?
C71 C72 C61 121.9(4) . . ?
C71 C72 H72 119.0 . . ?
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
Br1 C1 1.896(4) . ?
F1 C16 1.278(7) . ?
F2 C16 1.302(7) . ?
F3 C16 1.298(8) . ?
N1 H1 0.8800 . ?
N1 C10 1.418(5) . ?
N1 C11 1.356(5) . ?
N2 C11 1.337(6) . ?
N2 C12 1.320(6) . ?
N3 C12 1.322(6) . ?
N3 C13 1.363(6) . ?
C1 C2 1.377(6) . ?
C1 C6 1.376(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(6) . ?
C4 C5 1.390(6) . ?
C4 C7 1.486(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 C18 1.402(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 C17 1.377(6) . ?
C11 C14 1.409(6) . ?
C12 C16 1.494(7) . ?
C13 C14 1.373(6) . ?
C13 C15 1.501(6) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
Br2 C19 1.898(4) . ?
F4 C34 1.288(6) . ?
F5 C34 1.291(6) . ?
F6 C34 1.337(7) . ?
N4 H4 0.8800 . ?
N4 C28 1.412(5) . ?
N4 C29 1.357(5) . ?
N5 C29 1.332(6) . ?
N5 C30 1.324(5) . ?
N6 C30 1.322(6) . ?
N6 C31 1.353(6) . ?
C19 C20 1.381(6) . ?
C19 C24 1.378(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(6) . ?
C22 C23 1.388(6) . ?
C22 C25 1.482(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 C36 1.399(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(6) . ?
C28 C35 1.382(6) . ?
C29 C32 1.402(6) . ?
C30 C34 1.503(7) . ?
C31 C32 1.369(6) . ?
C31 C33 1.500(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9500 . ?
Br3 C37 1.907(4) . ?
F7 C52 1.338(5) . ?
F8 C52 1.314(5) . ?
F9 C52 1.312(5) . ?
N7 H7 0.8800 . ?
N7 C46 1.404(5) . ?
N7 C47 1.359(5) . ?
N8 C47 1.337(5) . ?
N8 C48 1.323(5) . ?
N9 C48 1.315(5) . ?
N9 C49 1.359(6) . ?
C37 C38 1.365(7) . ?
C37 C42 1.371(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(6) . ?
C40 C41 1.391(6) . ?
C40 C43 1.488(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(6) . ?
C43 C54 1.394(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C46 C53 1.389(6) . ?
C47 C50 1.410(6) . ?
C48 C52 1.512(6) . ?
C49 C50 1.366(6) . ?
C49 C51 1.492(6) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.375(6) . ?
C54 H54 0.9500 . ?
Br4 C55 1.902(4) . ?
F10 C70 1.269(6) . ?
F11 C70 1.299(6) . ?
F12 C70 1.246(6) . ?
N10 H10 0.8800 . ?
N10 C64 1.409(5) . ?
N10 C65 1.362(6) . ?
N11 C65 1.342(5) . ?
N11 C66 1.324(6) . ?
N12 C66 1.323(5) . ?
N12 C67 1.356(6) . ?
C55 C56 1.376(7) . ?
C55 C60 1.372(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.396(6) . ?
C58 C59 1.390(6) . ?
C58 C61 1.482(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(6) . ?
C61 C72 1.391(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(6) . ?
C64 C71 1.393(6) . ?
C65 C68 1.406(6) . ?
C66 C70 1.500(6) . ?
C67 C68 1.364(6) . ?
C67 C69 1.502(6) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C72 1.384(6) . ?
C72 H72 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
Br1 C1 C2 C3 -178.6(3) . . . . ?
Br1 C1 C6 C5 179.2(3) . . . . ?
N1 C10 C17 C18 176.5(4) . . . . ?
N1 C11 C14 C13 178.2(4) . . . . ?
N2 C11 C14 C13 -2.3(7) . . . . ?
N2 C12 C16 F1 168.8(6) . . . . ?
N2 C12 C16 F2 44.4(8) . . . . ?
N2 C12 C16 F3 -71.4(7) . . . . ?
N3 C12 C16 F1 -12.6(9) . . . . ?
N3 C12 C16 F2 -137.0(6) . . . . ?
N3 C12 C16 F3 107.1(6) . . . . ?
N3 C13 C14 C11 0.1(7) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C2 C3 C4 C7 179.2(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C3 C4 C7 C8 -147.4(4) . . . . ?
C3 C4 C7 C18 32.9(6) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C4 C7 C8 C9 -179.1(4) . . . . ?
C4 C7 C18 C17 179.5(4) . . . . ?
C5 C4 C7 C8 31.5(6) . . . . ?
C5 C4 C7 C18 -148.1(4) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
C7 C4 C5 C6 -178.5(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C7 C18 C17 -0.2(6) . . . . ?
C8 C9 C10 N1 -176.0(4) . . . . ?
C8 C9 C10 C17 0.4(7) . . . . ?
C9 C10 C17 C18 0.0(7) . . . . ?
C10 N1 C11 N2 -2.1(7) . . . . ?
C10 N1 C11 C14 177.3(4) . . . . ?
C10 C17 C18 C7 -0.1(7) . . . . ?
C11 N1 C10 C9 -31.9(7) . . . . ?
C11 N1 C10 C17 151.7(4) . . . . ?
C11 N2 C12 N3 -1.6(8) . . . . ?
C11 N2 C12 C16 176.6(5) . . . . ?
C12 N2 C11 N1 -177.6(4) . . . . ?
C12 N2 C11 C14 2.9(6) . . . . ?
C12 N3 C13 C14 1.2(6) . . . . ?
C12 N3 C13 C15 -177.7(4) . . . . ?
C13 N3 C12 N2 -0.5(7) . . . . ?
C13 N3 C12 C16 -178.7(5) . . . . ?
C15 C13 C14 C11 178.9(4) . . . . ?
C18 C7 C8 C9 0.6(6) . . . . ?
Br2 C19 C20 C21 -178.2(3) . . . . ?
Br2 C19 C24 C23 178.7(3) . . . . ?
N4 C28 C35 C36 173.7(4) . . . . ?
N4 C29 C32 C31 -179.3(4) . . . . ?
N5 C29 C32 C31 -0.3(7) . . . . ?
N5 C30 C34 F4 165.5(5) . . . . ?
N5 C30 C34 F5 40.3(7) . . . . ?
N5 C30 C34 F6 -76.0(6) . . . . ?
N6 C30 C34 F4 -17.3(8) . . . . ?
N6 C30 C34 F5 -142.6(5) . . . . ?
N6 C30 C34 F6 101.2(6) . . . . ?
N6 C31 C32 C29 -0.4(7) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C20 C19 C24 C23 -0.6(7) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C20 C21 C22 C25 -179.2(4) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C21 C22 C25 C26 -31.0(6) . . . . ?
C21 C22 C25 C36 146.0(4) . . . . ?
C22 C23 C24 C19 -0.3(7) . . . . ?
C22 C25 C26 C27 175.1(4) . . . . ?
C22 C25 C36 C35 -175.2(4) . . . . ?
C23 C22 C25 C26 150.2(4) . . . . ?
C23 C22 C25 C36 -32.8(6) . . . . ?
C24 C19 C20 C21 1.0(7) . . . . ?
C25 C22 C23 C24 179.6(4) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C25 C36 C35 1.9(6) . . . . ?
C26 C27 C28 N4 -174.1(4) . . . . ?
C26 C27 C28 C35 2.2(7) . . . . ?
C27 C28 C35 C36 -2.4(7) . . . . ?
C28 N4 C29 N5 4.4(7) . . . . ?
C28 N4 C29 C32 -176.6(4) . . . . ?
C28 C35 C36 C25 0.3(7) . . . . ?
C29 N4 C28 C27 -158.3(4) . . . . ?
C29 N4 C28 C35 25.5(7) . . . . ?
C29 N5 C30 N6 -2.3(7) . . . . ?
C29 N5 C30 C34 174.4(5) . . . . ?
C30 N5 C29 N4 -179.5(4) . . . . ?
C30 N5 C29 C32 1.5(6) . . . . ?
C30 N6 C31 C32 -0.1(6) . . . . ?
C30 N6 C31 C33 179.4(4) . . . . ?
C31 N6 C30 N5 1.6(7) . . . . ?
C31 N6 C30 C34 -175.1(5) . . . . ?
C33 C31 C32 C29 -179.8(4) . . . . ?
C36 C25 C26 C27 -2.1(6) . . . . ?
Br3 C37 C38 C39 -173.2(3) . . . . ?
Br3 C37 C42 C41 172.6(4) . . . . ?
N7 C46 C53 C54 178.6(4) . . . . ?
N7 C47 C50 C49 179.6(4) . . . . ?
N8 C47 C50 C49 0.0(7) . . . . ?
N8 C48 C52 F7 43.9(6) . . . . ?
N8 C48 C52 F8 162.8(4) . . . . ?
N8 C48 C52 F9 -74.6(5) . . . . ?
N9 C48 C52 F7 -138.0(4) . . . . ?
N9 C48 C52 F8 -19.1(6) . . . . ?
N9 C48 C52 F9 103.6(5) . . . . ?
N9 C49 C50 C47 -0.8(7) . . . . ?
C37 C38 C39 C40 0.2(7) . . . . ?
C38 C37 C42 C41 -4.6(7) . . . . ?
C38 C39 C40 C41 -3.6(7) . . . . ?
C38 C39 C40 C43 175.7(4) . . . . ?
C39 C40 C41 C42 3.0(7) . . . . ?
C39 C40 C43 C44 -17.9(6) . . . . ?
C39 C40 C43 C54 164.7(4) . . . . ?
C40 C41 C42 C37 1.0(8) . . . . ?
C40 C43 C44 C45 -177.4(4) . . . . ?
C40 C43 C54 C53 178.1(4) . . . . ?
C41 C40 C43 C44 161.4(4) . . . . ?
C41 C40 C43 C54 -16.0(7) . . . . ?
C42 C37 C38 C39 4.0(7) . . . . ?
C43 C40 C41 C42 -176.4(4) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C44 C43 C54 C53 0.6(7) . . . . ?
C44 C45 C46 N7 -177.7(4) . . . . ?
C44 C45 C46 C53 -1.0(7) . . . . ?
C45 C46 C53 C54 1.7(7) . . . . ?
C46 N7 C47 N8 -5.7(7) . . . . ?
C46 N7 C47 C50 174.7(4) . . . . ?
C46 C53 C54 C43 -1.5(8) . . . . ?
C47 N7 C46 C45 -28.0(7) . . . . ?
C47 N7 C46 C53 155.3(5) . . . . ?
C47 N8 C48 N9 -0.2(7) . . . . ?
C47 N8 C48 C52 177.6(4) . . . . ?
C48 N8 C47 N7 -179.1(4) . . . . ?
C48 N8 C47 C50 0.5(6) . . . . ?
C48 N9 C49 C50 1.0(6) . . . . ?
C48 N9 C49 C51 -177.9(4) . . . . ?
C49 N9 C48 N8 -0.5(7) . . . . ?
C49 N9 C48 C52 -178.3(4) . . . . ?
C51 C49 C50 C47 178.0(4) . . . . ?
C54 C43 C44 C45 0.1(7) . . . . ?
Br4 C55 C56 C57 -176.6(3) . . . . ?
Br4 C55 C60 C59 177.0(3) . . . . ?
N10 C64 C71 C72 -178.9(4) . . . . ?
N10 C65 C68 C67 -179.6(4) . . . . ?
N11 C65 C68 C67 0.1(7) . . . . ?
N11 C66 C70 F10 -143.3(5) . . . . ?
N11 C66 C70 F11 -26.8(7) . . . . ?
N11 C66 C70 F12 91.8(6) . . . . ?
N12 C66 C70 F10 37.9(7) . . . . ?
N12 C66 C70 F11 154.4(5) . . . . ?
N12 C66 C70 F12 -87.0(6) . . . . ?
N12 C67 C68 C65 -2.3(7) . . . . ?
C55 C56 C57 C58 -0.6(7) . . . . ?
C56 C55 C60 C59 -2.1(7) . . . . ?
C56 C57 C58 C59 -1.6(7) . . . . ?
C56 C57 C58 C61 175.9(4) . . . . ?
C57 C58 C59 C60 2.0(7) . . . . ?
C57 C58 C61 C62 -143.6(4) . . . . ?
C57 C58 C61 C72 33.2(6) . . . . ?
C58 C59 C60 C55 -0.2(7) . . . . ?
C58 C61 C62 C63 175.3(4) . . . . ?
C58 C61 C72 C71 -174.8(4) . . . . ?
C59 C58 C61 C62 33.7(7) . . . . ?
C59 C58 C61 C72 -149.5(4) . . . . ?
C60 C55 C56 C57 2.5(7) . . . . ?
C61 C58 C59 C60 -175.4(4) . . . . ?
C61 C62 C63 C64 -0.3(7) . . . . ?
C62 C61 C72 C71 2.2(7) . . . . ?
C62 C63 C64 N10 179.6(4) . . . . ?
C62 C63 C64 C71 1.7(7) . . . . ?
C63 C64 C71 C72 -1.1(7) . . . . ?
C64 N10 C65 N11 -8.0(7) . . . . ?
C64 N10 C65 C68 171.7(4) . . . . ?
C64 C71 C72 C61 -0.9(7) . . . . ?
C65 N10 C64 C63 162.6(5) . . . . ?
C65 N10 C64 C71 -19.6(7) . . . . ?
C65 N11 C66 N12 -2.4(7) . . . . ?
C65 N11 C66 C70 179.0(4) . . . . ?
C66 N11 C65 N10 -178.3(4) . . . . ?
C66 N11 C65 C68 2.0(6) . . . . ?
C66 N12 C67 C68 2.1(6) . . . . ?
C66 N12 C67 C69 -176.1(4) . . . . ?
C67 N12 C66 N11 0.4(7) . . . . ?
C67 N12 C66 C70 178.9(4) . . . . ?
C69 C67 C68 C65 175.8(4) . . . . ?
C72 C61 C62 C63 -1.6(7) . . . . ?
