#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/38/4123898.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_4123898
loop_
_publ_author_name
'Cahard, Elise'
'Male, Henry P. J.'
'Tissot, Matthieu'
'Gaunt, Matthew J.'
_publ_section_title
;
 Enantioselective and Regiodivergent Copper-Catalyzed Electrophilic
 Arylation of Allylic Amides with Diaryliodonium Salts.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7986
_journal_page_last               7989
_journal_paper_doi               10.1021/jacs.5b03937
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration
;
 Flack parameter -0.022(11)
;
_chemical_formula_moiety         'C21 H21 Br F3 N O'
_chemical_formula_sum            'C21 H21 Br F3 N O'
_chemical_formula_weight         440.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0251(2)
_cell_length_b                   11.4891(2)
_cell_length_c                   34.7369(2)
_cell_measurement_reflns_used    27864
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     4000.97(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            11630
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0995P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                4531
_reflns_number_total             5879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b03937_si_003.cif
_cod_data_source_block           mg1410
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4123898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.06578(8) 0.80633(6) 0.12464(2) 0.0736(3) Uani 1 1 d .
N1 N -0.1053(4) 1.4875(3) 0.06377(10) 0.0320(10) Uani 1 1 d .
H1 H -0.0228 1.4673 0.0584 0.038 Uiso 1 1 calc R
O1 O -0.2891(3) 1.5875(3) 0.04541(9) 0.0379(8) Uani 1 1 d .
C1 C -0.1886(5) 1.6670(4) -0.02275(13) 0.0378(13) Uani 1 1 d .
H1B H -0.1446 1.6828 -0.0474 0.057 Uiso 1 1 calc R
H1C H -0.2026 1.7403 -0.0089 0.057 Uiso 1 1 calc R
H1D H -0.2749 1.6295 -0.0275 0.057 Uiso 1 1 calc R
C2 C 0.0290(5) 1.6503(4) 0.01048(15) 0.0412(13) Uani 1 1 d .
H2A H 0.0891 1.5976 0.0243 0.062 Uiso 1 1 calc R
H2B H 0.0100 1.7184 0.0265 0.062 Uiso 1 1 calc R
H2C H 0.0713 1.6755 -0.0135 0.062 Uiso 1 1 calc R
C3 C -0.0746(6) 1.4737(4) -0.02053(14) 0.0403(12) Uani 1 1 d .
H3A H -0.0124 1.4254 -0.0058 0.060 Uiso 1 1 calc R
H3B H -0.0357 1.4917 -0.0457 0.060 Uiso 1 1 calc R
H3C H -0.1587 1.4315 -0.0241 0.060 Uiso 1 1 calc R
C4 C -0.1014(5) 1.5869(4) 0.00130(12) 0.0295(11) Uani 1 1 d .
C5 C -0.1739(5) 1.5564(4) 0.03867(12) 0.0289(10) Uani 1 1 d .
C6 C -0.1638(5) 1.4481(4) 0.09796(12) 0.0339(11) Uani 1 1 d .
H6 H -0.2549 1.4680 0.1017 0.041 Uiso 1 1 calc R
C7 C -0.1071(5) 1.3867(4) 0.12557(14) 0.0352(11) Uani 1 1 d .
H7 H -0.1632 1.3668 0.1466 0.042 Uiso 1 1 calc R
C8 C 0.0356(5) 1.3437(4) 0.12820(13) 0.0333(11) Uani 1 1 d .
H8 H 0.0831 1.3722 0.1047 0.040 Uiso 1 1 calc R
C9 C 0.0437(5) 1.2133(4) 0.12770(12) 0.0318(11) Uani 1 1 d .
C10 C -0.0403(6) 1.1454(5) 0.14971(15) 0.0435(13) Uani 1 1 d .
H10 H -0.1037 1.1829 0.1658 0.052 Uiso 1 1 calc R
C11 C -0.0361(6) 1.0260(5) 0.14927(17) 0.0495(15) Uani 1 1 d .
H11 H -0.0964 0.9819 0.1645 0.059 Uiso 1 1 calc R
C12 C 0.0578(5) 0.9707(5) 0.12619(14) 0.0427(12) Uani 1 1 d .
C13 C 0.1450(6) 1.0364(5) 0.10439(14) 0.0478(14) Uani 1 1 d .
H13 H 0.2119 0.9991 0.0895 0.057 Uiso 1 1 calc R
C14 C 0.1351(5) 1.1564(5) 0.10420(13) 0.0389(13) Uani 1 1 d .
H14 H 0.1915 1.2006 0.0878 0.047 Uiso 1 1 calc R
C15 C 0.1056(5) 1.3989(5) 0.16324(12) 0.0346(12) Uani 1 1 d .
C16 C 0.2037(5) 1.3370(5) 0.18344(13) 0.0420(13) Uani 1 1 d .
H16 H 0.2248 1.2592 0.1764 0.050 Uiso 1 1 calc R
C17 C 0.2703(6) 1.3902(6) 0.21402(14) 0.0514(15) Uani 1 1 d .
H17 H 0.3370 1.3488 0.2278 0.062 Uiso 1 1 calc R
C18 C 0.2390(6) 1.5036(5) 0.22424(13) 0.0478(15) Uani 1 1 d .
C19 C 0.1452(6) 1.5624(6) 0.20461(15) 0.0530(15) Uani 1 1 d .
H19 H 0.1259 1.6405 0.2116 0.064 Uiso 1 1 calc R
C20 C 0.0757(6) 1.5114(5) 0.17430(15) 0.0440(13) Uani 1 1 d .
H20 H 0.0080 1.5538 0.1613 0.053 Uiso 1 1 calc R
C21 C 0.3188(7) 1.5633(6) 0.25882(18) 0.0583(16) Uani 1 1 d D
F1 F 0.2417(6) 1.6234(8) 0.27750(16) 0.181(4) Uani 1 1 d D
F2 F 0.4005(6) 1.6375(6) 0.24513(14) 0.139(3) Uani 1 1 d D
F3 F 0.3780(13) 1.4965(6) 0.2766(2) 0.281(8) Uani 1 1 d D
Br1' Br 0.16339(8) 0.94875(9) 0.229619(19) 0.0835(3) Uani 1 1 d .
N1' N 0.6011(4) 1.0145(3) 0.43534(10) 0.0329(10) Uani 1 1 d .
H1' H 0.5187 1.0347 0.4409 0.039 Uiso 1 1 calc R
O1' O 0.7881(3) 0.9169(3) 0.45385(8) 0.0352(8) Uani 1 1 d .
C1' C 0.6908(5) 0.8351(4) 0.52228(14) 0.0379(13) Uani 1 1 d .
H1'A H 0.7049 0.7621 0.5083 0.057 Uiso 1 1 calc R
H1'B H 0.6474 0.8186 0.5470 0.057 Uiso 1 1 calc R
H1'C H 0.7769 0.8729 0.5269 0.057 Uiso 1 1 calc R
C2' C 0.5759(5) 1.0281(4) 0.52138(13) 0.0385(12) Uani 1 1 d .
H2'A H 0.6600 1.0699 0.5252 0.058 Uiso 1 1 calc R
H2'B H 0.5371 1.0086 0.5465 0.058 Uiso 1 1 calc R
H2'C H 0.5137 1.0774 0.5070 0.058 Uiso 1 1 calc R
C3' C 0.4700(5) 0.8531(5) 0.48983(15) 0.0405(13) Uani 1 1 d .
H3'A H 0.4874 0.7838 0.4742 0.061 Uiso 1 1 calc R
H3'B H 0.4108 0.9060 0.4757 0.061 Uiso 1 1 calc R
H3'C H 0.4274 0.8300 0.5140 0.061 Uiso 1 1 calc R
C4' C 0.6024(4) 0.9152(4) 0.49854(12) 0.0286(11) Uani 1 1 d .
C5' C 0.6727(5) 0.9467(4) 0.46113(12) 0.0321(11) Uani 1 1 d .
C6' C 0.6577(5) 1.0515(4) 0.40050(12) 0.0344(11) Uani 1 1 d .
H6' H 0.7484 1.0309 0.3964 0.041 Uiso 1 1 calc R
C7' C 0.5999(5) 1.1116(4) 0.37263(13) 0.0369(12) Uani 1 1 d .
H7' H 0.6538 1.1273 0.3508 0.044 Uiso 1 1 calc R
C8' C 0.4594(5) 1.1586(4) 0.37108(12) 0.0307(11) Uani 1 1 d .
H8' H 0.4110 1.1312 0.3946 0.037 Uiso 1 1 calc R
C9' C 0.3870(5) 1.1091(5) 0.33535(12) 0.0354(12) Uani 1 1 d .
C10' C 0.4088(5) 0.9932(5) 0.32482(14) 0.0382(12) Uani 1 1 d .
H10' H 0.4696 0.9464 0.3390 0.046 Uiso 1 1 calc R
C11' C 0.3401(6) 0.9462(6) 0.29304(14) 0.0482(14) Uani 1 1 d .
H11' H 0.3541 0.8675 0.2857 0.058 Uiso 1 1 calc R
C12' C 0.2531(5) 1.0149(6) 0.27288(14) 0.0485(15) Uani 1 1 d .
C13' C 0.2307(6) 1.1270(6) 0.28277(15) 0.0529(16) Uani 1 1 d .
H13' H 0.1696 1.1729 0.2684 0.063 Uiso 1 1 calc R
C14' C 0.2971(6) 1.1746(5) 0.31385(14) 0.0487(15) Uani 1 1 d .
H14' H 0.2812 1.2534 0.3207 0.058 Uiso 1 1 calc R
C15' C 0.4599(5) 1.2903(4) 0.37135(13) 0.0355(12) Uani 1 1 d .
C16' C 0.5506(5) 1.3565(5) 0.34976(15) 0.0420(13) Uani 1 1 d .
H16' H 0.6146 1.3176 0.3343 0.050 Uiso 1 1 calc R
C17' C 0.5494(5) 1.4763(5) 0.35037(15) 0.0422(13) Uani 1 1 d .
H17' H 0.6144 1.5189 0.3363 0.051 Uiso 1 1 calc R
C18' C 0.4527(5) 1.5347(4) 0.37163(14) 0.0382(12) Uani 1 1 d .
C19' C 0.3602(6) 1.4718(5) 0.39282(14) 0.0429(13) Uani 1 1 d .
H19' H 0.2938 1.5115 0.4072 0.052 Uiso 1 1 calc R
C20' C 0.3643(5) 1.3512(5) 0.39305(13) 0.0388(13) Uani 1 1 d .
H20' H 0.3016 1.3090 0.4081 0.047 Uiso 1 1 calc R
C21' C 0.4523(4) 1.6727(5) 0.37266(13) 0.0361(12) Uani 1 1 d D
F1' F 0.5483(5) 1.7077(4) 0.39214(17) 0.122(2) Uani 1 1 d D
F2' F 0.3486(6) 1.7088(4) 0.3866(2) 0.159(3) Uani 1 1 d D
F3' F 0.4652(10) 1.7080(4) 0.33925(14) 0.186(4) Uani 1 1 d 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'
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'
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
C5 N1 C6 121.3(4)
C5 N1 H1 119.4
C6 N1 H1 119.4
C4 C1 H1B 109.5
C4 C1 H1C 109.5
H1B C1 H1C 109.5
C4 C1 H1D 109.5
H1B C1 H1D 109.5
H1C C1 H1D 109.5
C4 C2 H2A 109.5
C4 C2 H2B 109.5
H2A C2 H2B 109.5
C4 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
C4 C3 H3A 109.5
C4 C3 H3B 109.5
H3A C3 H3B 109.5
C4 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
C1 C4 C3 110.1(4)
C1 C4 C5 109.4(4)
C3 C4 C5 108.1(4)
C1 C4 C2 108.5(4)
C3 C4 C2 111.0(4)
C5 C4 C2 109.8(4)
O1 C5 N1 121.3(4)
O1 C5 C4 122.8(4)
N1 C5 C4 115.9(4)
C7 C6 N1 127.5(5)
C7 C6 H6 116.2
N1 C6 H6 116.2
C6 C7 C8 128.7(4)
C6 C7 H7 115.7
C8 C7 H7 115.7
C9 C8 C7 112.1(4)
C9 C8 C15 113.3(4)
C7 C8 C15 110.0(4)
C9 C8 H8 107.0
C7 C8 H8 107.0
C15 C8 H8 107.0
C10 C9 C14 117.5(5)
C10 C9 C8 121.7(4)
C14 C9 C8 120.8(4)
C11 C10 C9 122.7(5)
C11 C10 H10 118.7
C9 C10 H10 118.7
C10 C11 C12 119.0(5)
C10 C11 H11 120.5
C12 C11 H11 120.5
C13 C12 C11 119.7(5)
C13 C12 Br1 120.2(4)
C11 C12 Br1 120.1(4)
C12 C13 C14 120.1(5)
C12 C13 H13 119.9
C14 C13 H13 119.9
C13 C14 C9 120.9(5)
C13 C14 H14 119.6
C9 C14 H14 119.6
C20 C15 C16 119.2(5)
C20 C15 C8 120.4(5)
C16 C15 C8 120.3(5)
C17 C16 C15 119.6(6)
C17 C16 H16 120.2
C15 C16 H16 120.2
C18 C17 C16 119.9(6)
C18 C17 H17 120.0
C16 C17 H17 120.0
C19 C18 C17 120.1(5)
C19 C18 C21 121.0(6)
C17 C18 C21 118.9(6)
C18 C19 C20 121.5(6)
C18 C19 H19 119.2
C20 C19 H19 119.2
C15 C20 C19 119.7(6)
C15 C20 H20 120.1
C19 C20 H20 120.1
F3 C21 F1 114.7(8)
F3 C21 F2 108.4(9)
F1 C21 F2 103.1(7)
F3 C21 C18 112.0(6)
F1 C21 C18 108.9(6)
F2 C21 C18 109.2(5)
C5' N1' C6' 121.2(4)
C5' N1' H1' 119.4
C6' N1' H1' 119.4
C4' C1' H1'A 109.5
C4' C1' H1'B 109.5
H1'A C1' H1'B 109.5
C4' C1' H1'C 109.5
H1'A C1' H1'C 109.5
H1'B C1' H1'C 109.5
C4' C2' H2'A 109.5
C4' C2' H2'B 109.5
H2'A C2' H2'B 109.5
C4' C2' H2'C 109.5
H2'A C2' H2'C 109.5
H2'B C2' H2'C 109.5
C4' C3' H3'A 109.5
C4' C3' H3'B 109.5
H3'A C3' H3'B 109.5
C4' C3' H3'C 109.5
H3'A C3' H3'C 109.5
H3'B C3' H3'C 109.5
C1' C4' C5' 109.7(4)
C1' C4' C3' 109.2(4)
C5' C4' C3' 110.0(4)
C1' C4' C2' 109.3(4)
C5' C4' C2' 108.6(4)
C3' C4' C2' 110.0(4)
O1' C5' N1' 120.6(4)
O1' C5' C4' 122.9(4)
N1' C5' C4' 116.5(4)
C7' C6' N1' 127.7(5)
C7' C6' H6' 116.1
N1' C6' H6' 116.1
C6' C7' C8' 128.5(4)
C6' C7' H7' 115.8
C8' C7' H7' 115.8
C7' C8' C15' 110.8(4)
C7' C8' C9' 109.6(4)
C15' C8' C9' 112.0(4)
C7' C8' H8' 108.1
C15' C8' H8' 108.1
C9' C8' H8' 108.1
C14' C9' C10' 118.4(5)
C14' C9' C8' 122.4(5)
C10' C9' C8' 119.1(4)
C9' C10' C11' 119.6(5)
C9' C10' H10' 120.2
C11' C10' H10' 120.2
C12' C11' C10' 119.5(6)
C12' C11' H11' 120.3
C10' C11' H11' 120.3
C13' C12' C11' 121.7(5)
C13' C12' Br1' 120.1(4)
C11' C12' Br1' 118.3(5)
C12' C13' C14' 119.7(5)
C12' C13' H13' 120.1
C14' C13' H13' 120.1
C13' C14' C9' 121.2(6)
C13' C14' H14' 119.4
C9' C14' H14' 119.4
C16' C15' C20' 117.3(5)
C16' C15' C8' 122.7(5)
C20' C15' C8' 119.9(5)
C17' C16' C15' 121.9(5)
C17' C16' H16' 119.1
C15' C16' H16' 119.1
C16' C17' C18' 119.8(5)
C16' C17' H17' 120.1
C18' C17' H17' 120.1
C19' C18' C17' 119.8(5)
C19' C18' C21' 120.5(5)
C17' C18' C21' 119.7(5)
C20' C19' C18' 120.2(5)
C20' C19' H19' 119.9
C18' C19' H19' 119.9
C19' C20' C15' 121.0(5)
C19' C20' H20' 119.5
C15' C20' H20' 119.5
F2' C21' F3' 110.5(6)
F2' C21' F1' 109.5(6)
F3' C21' F1' 108.9(6)
F2' C21' C18' 110.6(5)
F3' C21' C18' 107.8(5)
F1' C21' C18' 109.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C12 1.891(5)
N1 C5 1.364(6)
N1 C6 1.400(6)
N1 H1 0.8800
O1 C5 1.231(5)
C1 C4 1.520(7)
C1 H1B 0.9800
C1 H1C 0.9800
C1 H1D 0.9800
C2 C4 1.530(7)
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
C3 C4 1.528(7)
C3 H3A 0.9800
C3 H3B 0.9800
C3 H3C 0.9800
C4 C5 1.529(6)
C6 C7 1.320(7)
C6 H6 0.9500
C7 C8 1.517(7)
C7 H7 0.9500
C8 C9 1.500(7)
C8 C15 1.541(7)
C8 H8 1.0000
C9 C10 1.379(7)
C9 C14 1.390(7)
C10 C11 1.373(8)
C10 H10 0.9500
C11 C12 1.390(8)
C11 H11 0.9500
C12 C13 1.381(8)
C13 C14 1.382(8)
C13 H13 0.9500
C14 H14 0.9500
C15 C20 1.381(7)
C15 C16 1.403(7)
C16 C17 1.396(7)
C16 H16 0.9500
C17 C18 1.386(9)
C17 H17 0.9500
C18 C19 1.344(9)
C18 C21 1.599(9)
C19 C20 1.392(8)
C19 H19 0.9500
C20 H20 0.9500
C21 F3 1.151(8)
C21 F1 1.223(8)
C21 F2 1.274(7)
Br1' C12' 1.909(5)
N1' C5' 1.387(6)
N1' C6' 1.403(6)
N1' H1' 0.8800
O1' C5' 1.233(6)
C1' C4' 1.521(6)
C1' H1'A 0.9800
C1' H1'B 0.9800
C1' H1'C 0.9800
C2' C4' 1.543(7)
C2' H2'A 0.9800
C2' H2'B 0.9800
C2' H2'C 0.9800
C3' C4' 1.537(7)
C3' H3'A 0.9800
C3' H3'B 0.9800
C3' H3'C 0.9800
C4' C5' 1.522(6)
C6' C7' 1.323(7)
C6' H6' 0.9500
C7' C8' 1.509(7)
C7' H7' 0.9500
C8' C15' 1.514(7)
C8' C9' 1.546(6)
C8' H8' 1.0000
C9' C14' 1.392(7)
C9' C10' 1.398(7)
C10' C11' 1.408(7)
C10' H10' 0.9500
C11' C12' 1.369(8)
C11' H11' 0.9500
C12' C13' 1.352(9)
C13' C14' 1.381(8)
C13' H13' 0.9500
C14' H14' 0.9500
C15' C16' 1.403(7)
C15' C20' 1.405(7)
C16' C17' 1.376(8)
C16' H16' 0.9500
C17' C18' 1.391(7)
C17' H17' 0.9500
C18' C19' 1.387(8)
C18' C21' 1.586(7)
C19' C20' 1.386(7)
C19' H19' 0.9500
C20' H20' 0.9500
C21' F2' 1.219(7)
C21' F3' 1.236(6)
C21' F1' 1.244(6)
