#------------------------------------------------------------------------------
#$Date: 2022-01-13 00:55:14 +0200 (Thu, 13 Jan 2022) $
#$Revision: 272007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129546.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_7129546
loop_
_publ_author_name
'Ni, Dan'
'Song, Longlong'
'Zhao, Yun'
'Liu, Shunying'
_publ_section_title
;
 One-pot Synthesis of Multi-substituted Conjugated Dienones by Trapping
 Allene Carbocation with Active Ylides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06405C
_journal_year                    2022
_chemical_formula_sum            'C40 H37 Br N2 O2'
_chemical_formula_weight         657.62
_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_method           SHELXL-2013
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.6090(10)
_cell_angle_beta                 96.1770(10)
_cell_angle_gamma                104.8480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9024(2)
_cell_length_b                   10.9990(3)
_cell_length_c                   16.8991(5)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.455
_cell_measurement_theta_min      5.163
_cell_volume                     1661.18(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0456
_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)+(0.0422P)²+0.9966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4465
_reflns_number_total             6520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06405c2.cif
_cod_data_source_block           mo_d8v21356_0m
_cod_database_code               7129546
_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_min   0.862
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
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
Br1 Br 0.19285(4) 0.97697(4) 0.21763(3) 0.10197(19) Uani 1 1 d . . . . .
O1 O 0.5412(2) 0.4538(2) 0.08328(12) 0.0710(6) Uani 1 1 d . . . . .
O2 O 0.27441(17) 0.35696(16) 0.12531(10) 0.0476(4) Uani 1 1 d . . . . .
N1 N 0.7054(3) 0.0062(2) 0.05053(17) 0.0722(7) Uani 1 1 d . . . . .
N2 N 1.2335(3) 0.8287(3) 0.48815(19) 0.0874(9) Uani 1 1 d . . . . .
C1 C 0.5229(3) 0.7410(3) 0.24513(19) 0.0619(7) Uani 1 1 d . . . . .
H1 H 0.4329 0.7047 0.2546 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5907(4) 0.8773(3) 0.2818(2) 0.0880(11) Uani 1 1 d . . . . .
H2 H 0.5460 0.9326 0.3150 0.106 Uiso 1 1 calc R U . . .
C3 C 0.7243(5) 0.9302(4) 0.2688(3) 0.1092(16) Uani 1 1 d . . . . .
H3 H 0.7705 1.0216 0.2940 0.131 Uiso 1 1 calc R U . . .
C4 C 0.7892(4) 0.8512(5) 0.2199(3) 0.1039(15) Uani 1 1 d . . . . .
H4 H 0.8799 0.8888 0.2119 0.125 Uiso 1 1 calc R U . . .
C5 C 0.7222(3) 0.7136(4) 0.1811(2) 0.0757(9) Uani 1 1 d . . . . .
H5 H 0.7669 0.6598 0.1468 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5872(3) 0.6583(3) 0.19467(17) 0.0526(6) Uani 1 1 d . . . . .
C7 C 0.5132(3) 0.5131(3) 0.14977(16) 0.0477(6) Uani 1 1 d . . . . .
C8 C 0.3967(2) 0.4386(2) 0.18350(15) 0.0416(5) Uani 1 1 d . . . . .
C9 C 0.4170(2) 0.4368(2) 0.26348(14) 0.0410(5) Uani 1 1 d . . . . .
C10 C 0.5621(2) 0.5097(2) 0.31644(15) 0.0438(5) Uani 1 1 d . . . . .
H10 H 0.5707 0.5846 0.3631 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6821(2) 0.4779(2) 0.30347(15) 0.0431(5) Uani 1 1 d . . . . .
C12 C 0.6850(2) 0.3538(2) 0.23777(15) 0.0427(5) Uani 1 1 d . . . . .
C13 C 0.5866(3) 0.2294(2) 0.22133(16) 0.0478(6) Uani 1 1 d . . . . .
H13 H 0.5141 0.2229 0.2520 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5929(3) 0.1151(3) 0.16091(17) 0.0525(6) Uani 1 1 d . . . . .
H14 H 0.5244 0.0339 0.1515 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7003(3) 0.1191(3) 0.11351(16) 0.0513(6) Uani 1 1 d . . . . .
C16 C 0.7992(3) 0.2439(3) 0.13004(17) 0.0555(7) Uani 1 1 d . . . . .
H16 H 0.8720 0.2510 0.0997 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7911(3) 0.3568(3) 0.19043(16) 0.0520(6) Uani 1 1 d . . . . .
H17 H 0.8594 0.4382 0.1999 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5962(3) -0.1206(3) 0.0315(2) 0.0711(8) Uani 1 1 d . . . . .
H18A H 0.6043 -0.1514 0.0787 0.107 Uiso 1 1 calc R U . . .
H18B H 0.6082 -0.1853 -0.0178 0.107 Uiso 1 1 calc R U . . .
H18C H 0.5038 -0.1092 0.0210 0.107 Uiso 1 1 calc R U . . .
C19 C 0.8379(4) -0.0013(4) 0.0255(2) 0.0840(10) Uani 1 1 d . . . . .
H19A H 0.8807 0.0766 0.0118 0.126 Uiso 1 1 calc R U . . .
H19B H 0.8206 -0.0801 -0.0232 0.126 Uiso 1 1 calc R U . . .
H19C H 0.9011 -0.0053 0.0713 0.126 Uiso 1 1 calc R U . . .
C20 C 0.8230(2) 0.5700(2) 0.35516(15) 0.0444(6) Uani 1 1 d . . . . .
C21 C 0.9293(3) 0.5220(3) 0.38211(18) 0.0580(7) Uani 1 1 d . . . . .
H21 H 0.9099 0.4302 0.3701 0.070 Uiso 1 1 calc R U . . .
C22 C 1.0627(3) 0.6054(3) 0.42601(19) 0.0660(8) Uani 1 1 d . . . . .
H22 H 1.1302 0.5692 0.4440 0.079 Uiso 1 1 calc R U . . .
C23 C 1.0983(3) 0.7432(3) 0.44403(17) 0.0605(7) Uani 1 1 d . . . . .
C24 C 0.9917(3) 0.7925(3) 0.41796(16) 0.0549(7) Uani 1 1 d . . . . .
H24 H 1.0112 0.8842 0.4295 0.066 Uiso 1 1 calc R U . . .
C25 C 0.8577(3) 0.7077(3) 0.37526(15) 0.0484(6) Uani 1 1 d . . . . .
H25 H 0.7885 0.7439 0.3595 0.058 Uiso 1 1 calc R U . . .
C26 C 1.3412(4) 0.7714(5) 0.5104(4) 0.143(2) Uani 1 1 d . . . . .
H26A H 1.3061 0.7149 0.5420 0.215 Uiso 1 1 calc R U . . .
H26B H 1.4254 0.8418 0.5444 0.215 Uiso 1 1 calc R U . . .
H26C H 1.3638 0.7192 0.4598 0.215 Uiso 1 1 calc R U . . .
C27 C 1.2767(4) 0.9612(4) 0.4848(3) 0.1172(15) Uani 1 1 d . . . . .
H27A H 1.2734 0.9564 0.4269 0.176 Uiso 1 1 calc R U . . .
H27B H 1.3723 1.0073 0.5166 0.176 Uiso 1 1 calc R U . . .
H27C H 1.2135 1.0087 0.5086 0.176 Uiso 1 1 calc R U . . .
C28 C 0.3092(3) 0.3674(2) 0.30268(15) 0.0439(6) Uani 1 1 d . . . . .
C29 C 0.1653(3) 0.3053(3) 0.26588(18) 0.0521(6) Uani 1 1 d . . . . .
H29 H 0.1319 0.3038 0.2119 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0713(3) 0.2461(3) 0.3074(2) 0.0612(7) Uani 1 1 d . . . . .
H30 H -0.0244 0.2060 0.2813 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1159(4) 0.2452(3) 0.3860(2) 0.0747(9) Uani 1 1 d . . . . .
H31 H 0.0518 0.2051 0.4137 0.090 Uiso 1 1 calc R U . . .
C32 C 0.2572(4) 0.3045(4) 0.4236(2) 0.0857(10) Uani 1 1 d . . . . .
H32 H 0.2889 0.3042 0.4774 0.103 Uiso 1 1 calc R U . . .
C33 C 0.3527(3) 0.3643(3) 0.38327(18) 0.0668(8) Uani 1 1 d . . . . .
H33 H 0.4482 0.4034 0.4100 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2232(3) 0.4039(3) 0.06044(16) 0.0544(7) Uani 1 1 d . . . . .
H34A H 0.1317 0.3412 0.0279 0.065 Uiso 1 1 calc R U . . .
H34B H 0.2893 0.4060 0.0221 0.065 Uiso 1 1 calc R U . . .
C35 C 0.2067(3) 0.5406(3) 0.09583(16) 0.0487(6) Uani 1 1 d . . . . .
C36 C 0.2571(3) 0.6378(3) 0.06062(18) 0.0600(7) Uani 1 1 d . . . . .
H36 H 0.2976 0.6165 0.0131 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2482(3) 0.7651(3) 0.0947(2) 0.0663(8) Uani 1 1 d . . . . .
H37 H 0.2807 0.8289 0.0698 0.080 Uiso 1 1 calc R U . . .
C38 C 0.1909(3) 0.7974(3) 0.1658(2) 0.0633(7) Uani 1 1 d . . . . .
C39 C 0.1367(3) 0.7022(3) 0.2012(2) 0.0650(8) Uani 1 1 d . . . . .
H39 H 0.0951 0.7240 0.2483 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1448(3) 0.5747(3) 0.16605(18) 0.0564(7) Uani 1 1 d . . . . .
H40 H 0.1083 0.5101 0.1897 0.068 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'
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
C8 O2 C34 118.00(19) . . ?
C15 N1 C19 120.3(3) . . ?
C15 N1 C18 120.0(2) . . ?
C19 N1 C18 116.0(2) . . ?
C23 N2 C27 118.7(3) . . ?
C23 N2 C26 118.8(3) . . ?
C27 N2 C26 119.1(3) . . ?
C6 C1 C2 120.7(3) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C7 118.7(3) . . ?
O1 C7 C6 120.7(2) . . ?
O1 C7 C8 118.8(2) . . ?
C6 C7 C8 120.4(2) . . ?
C9 C8 O2 120.9(2) . . ?
C9 C8 C7 122.2(2) . . ?
O2 C8 C7 116.2(2) . . ?
C8 C9 C28 126.3(2) . . ?
C8 C9 C10 116.5(2) . . ?
C28 C9 C10 117.2(2) . . ?
C11 C10 C9 126.4(2) . . ?
C11 C10 H10 116.8 . . ?
C9 C10 H10 116.8 . . ?
C10 C11 C12 123.7(2) . . ?
C10 C11 C20 120.4(2) . . ?
C12 C11 C20 115.9(2) . . ?
C17 C12 C13 116.2(2) . . ?
C17 C12 C11 120.6(2) . . ?
C13 C12 C11 123.1(2) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
N1 C15 C16 121.3(2) . . ?
N1 C15 C14 122.0(2) . . ?
C16 C15 C14 116.6(2) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C12 122.5(2) . . ?
C16 C17 H17 118.8 . . ?
C12 C17 H17 118.8 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 116.4(2) . . ?
C21 C20 C11 121.6(2) . . ?
C25 C20 C11 121.9(2) . . ?
C22 C21 C20 122.3(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 117.0(2) . . ?
C22 C23 N2 121.6(3) . . ?
C24 C23 N2 121.4(3) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 122.0(2) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.3(2) . . ?
C29 C28 C9 125.1(2) . . ?
C33 C28 C9 118.5(2) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 118.9(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
O2 C34 C35 112.8(2) . . ?
O2 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
O2 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C40 118.3(2) . . ?
C36 C35 C34 120.6(2) . . ?
C40 C35 C34 121.1(2) . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.8(3) . . ?
C37 C38 Br1 119.1(2) . . ?
C39 C38 Br1 120.0(2) . . ?
C40 C39 C38 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
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 C38 1.897(3) . ?
O1 C7 1.217(3) . ?
O2 C8 1.375(3) . ?
O2 C34 1.443(3) . ?
N1 C15 1.386(3) . ?
N1 C19 1.436(4) . ?
N1 C18 1.449(4) . ?
N2 C23 1.396(4) . ?
N2 C27 1.430(5) . ?
N2 C26 1.442(5) . ?
C1 C6 1.381(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.348(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.487(4) . ?
C7 C8 1.506(3) . ?
C8 C9 1.352(3) . ?
C9 C28 1.483(3) . ?
C9 C10 1.486(3) . ?
C10 C11 1.343(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.486(3) . ?
C11 C20 1.488(3) . ?
C12 C17 1.387(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.386(3) . ?
C20 C25 1.387(3) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(4) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.392(3) . ?
C28 C33 1.397(4) . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.500(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.386(4) . ?
C35 C40 1.389(3) . ?
C36 C37 1.373(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.372(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(4) . ?
C39 C40 1.376(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
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
C34 H34B O1 0.97 2.45 3.015(3) 116.8 .
C34 H34B O1 0.97 2.45 3.015(3) 116.8 .
C34 H34B O1 0.97 2.45 3.015(3) 116.8 .
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
C6 C1 C2 C3 -1.0(5) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 C7 -175.8(3) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C1 C6 C7 O1 150.8(3) . . . . ?
C5 C6 C7 O1 -25.2(4) . . . . ?
C1 C6 C7 C8 -25.9(4) . . . . ?
C5 C6 C7 C8 158.1(2) . . . . ?
C34 O2 C8 C9 149.5(2) . . . . ?
C34 O2 C8 C7 -39.2(3) . . . . ?
O1 C7 C8 C9 127.9(3) . . . . ?
C6 C7 C8 C9 -55.4(3) . . . . ?
O1 C7 C8 O2 -43.3(3) . . . . ?
C6 C7 C8 O2 133.4(2) . . . . ?
O2 C8 C9 C28 -9.7(3) . . . . ?
C7 C8 C9 C28 179.6(2) . . . . ?
O2 C8 C9 C10 169.33(19) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 -65.9(3) . . . . ?
C28 C9 C10 C11 113.2(3) . . . . ?
C9 C10 C11 C12 -6.9(4) . . . . ?
C9 C10 C11 C20 172.1(2) . . . . ?
C10 C11 C12 C17 139.5(3) . . . . ?
C20 C11 C12 C17 -39.5(3) . . . . ?
C10 C11 C12 C13 -42.1(4) . . . . ?
C20 C11 C12 C13 138.9(2) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C19 N1 C15 C16 26.4(4) . . . . ?
C18 N1 C15 C16 -176.4(3) . . . . ?
C19 N1 C15 C14 -156.6(3) . . . . ?
C18 N1 C15 C14 0.7(4) . . . . ?
C13 C14 C15 N1 -177.7(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
N1 C15 C16 C17 177.6(3) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C12 -0.4(4) . . . . ?
C13 C12 C17 C16 0.4(4) . . . . ?
C11 C12 C17 C16 178.9(2) . . . . ?
C10 C11 C20 C21 141.9(3) . . . . ?
C12 C11 C20 C21 -39.0(3) . . . . ?
C10 C11 C20 C25 -41.5(3) . . . . ?
C12 C11 C20 C25 137.5(2) . . . . ?
C25 C20 C21 C22 -0.4(4) . . . . ?
C11 C20 C21 C22 176.4(3) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
C21 C22 C23 N2 -179.7(3) . . . . ?
C27 N2 C23 C22 163.1(4) . . . . ?
C26 N2 C23 C22 4.2(5) . . . . ?
C27 N2 C23 C24 -18.5(5) . . . . ?
C26 N2 C23 C24 -177.5(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
N2 C23 C24 C25 -179.2(3) . . . . ?
C23 C24 C25 C20 -1.0(4) . . . . ?
C21 C20 C25 C24 1.5(4) . . . . ?
C11 C20 C25 C24 -175.2(2) . . . . ?
C8 C9 C28 C29 -7.4(4) . . . . ?
C10 C9 C28 C29 173.6(2) . . . . ?
C8 C9 C28 C33 173.3(2) . . . . ?
C10 C9 C28 C33 -5.7(3) . . . . ?
C33 C28 C29 C30 1.0(4) . . . . ?
C9 C28 C29 C30 -178.3(2) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 C28 0.4(5) . . . . ?
C29 C28 C33 C32 -0.9(4) . . . . ?
C9 C28 C33 C32 178.4(3) . . . . ?
C8 O2 C34 C35 -52.7(3) . . . . ?
O2 C34 C35 C36 134.0(3) . . . . ?
O2 C34 C35 C40 -44.0(3) . . . . ?
C40 C35 C36 C37 0.9(4) . . . . ?
C34 C35 C36 C37 -177.1(3) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C36 C37 C38 C39 -2.8(5) . . . . ?
C36 C37 C38 Br1 175.0(2) . . . . ?
C37 C38 C39 C40 2.2(5) . . . . ?
Br1 C38 C39 C40 -175.7(2) . . . . ?
C38 C39 C40 C35 0.1(4) . . . . ?
C36 C35 C40 C39 -1.6(4) . . . . ?
C34 C35 C40 C39 176.5(3) . . . . ?
