#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:15:22 +0100 (dom 24 de nov de 2019) $
#$Revision: 237766 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/75/7237550.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_7237550
loop_
_publ_author_name
'Tao, Tao'
'Gan, Yitao'
'Zhao, Yunxia'
'Yu, Jianghua'
'Huang, Qiong'
'Yang, Zhen'
'Chen, Mindong'
'Huang, Wei'
_publ_section_title
;
 Triphenylethylene-based biimidazoles showing preferable detection of
 explosives and their rhenium complexes undergoing chiral and cis--trans
 transformations
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3765
_journal_paper_doi               10.1039/C8TC05583A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C57 H48 Cl7 N4 O3 Re'
_chemical_formula_sum            'C57 H48 Cl7 N4 O3 Re'
_chemical_formula_weight         1271.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-28 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9354(12)
_cell_length_b                   10.9203(6)
_cell_length_c                   20.9330(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.572
_cell_measurement_theta_min      2.321
_cell_volume                     5581.3(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.995
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19232
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+22.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4372
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc05583a2.cif
_cod_data_source_block           Re1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237550
_shelx_shelxl_version_number     2014/7
_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   0.784
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Re1 Re 0.0000 0.50467(2) 0.2500 0.02702(9) Uani 1 2 d S T P . .
C1 C 0.02434(12) 0.2344(3) 0.23580(15) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.08803(14) 0.3311(3) 0.19854(17) 0.0265(7) Uani 1 1 d . . . . .
H2 H 0.1092 0.3941 0.1869 0.032 Uiso 1 1 calc R U . . .
C3 C 0.09569(13) 0.2104(3) 0.18885(16) 0.0261(7) Uani 1 1 d . . . . .
C4 C 0.14018(13) 0.1557(3) 0.16067(18) 0.0290(8) Uani 1 1 d . . . . .
C5 C 0.14575(14) 0.2149(3) 0.09789(18) 0.0305(8) Uani 1 1 d . . . . .
C6 C 0.10056(17) 0.2305(5) 0.0483(2) 0.0471(11) Uani 1 1 d . . . . .
H6 H 0.0667 0.2010 0.0535 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1046(2) 0.2884(5) -0.0085(2) 0.0598(13) Uani 1 1 d . . . . .
H7 H 0.0736 0.2973 -0.0415 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1539(2) 0.3335(4) -0.0172(2) 0.0533(12) Uani 1 1 d . . . . .
H8 H 0.1568 0.3713 -0.0562 0.064 Uiso 1 1 calc R U . . .
C9 C 0.19860(19) 0.3222(4) 0.0320(3) 0.0514(12) Uani 1 1 d . . . . .
H9 H 0.2320 0.3548 0.0269 0.062 Uiso 1 1 calc R U . . .
C10 C 0.19507(16) 0.2629(4) 0.0893(2) 0.0411(10) Uani 1 1 d . . . . .
H10 H 0.2261 0.2553 0.1223 0.049 Uiso 1 1 calc R U . . .
C11 C 0.17484(14) 0.0703(3) 0.19258(18) 0.0308(8) Uani 1 1 d . . . . .
C12 C 0.21774(16) 0.0125(3) 0.1620(2) 0.0321(8) Uani 1 1 d . . . . .
C13 C 0.20523(17) -0.0409(4) 0.1008(2) 0.0423(10) Uani 1 1 d . . . . .
H13 H 0.1690 -0.0436 0.0784 0.051 Uiso 1 1 calc R U . . .
C14 C 0.24597(19) -0.0905(4) 0.0727(2) 0.0503(11) Uani 1 1 d . . . . .
H14 H 0.2370 -0.1265 0.0316 0.060 Uiso 1 1 calc R U . . .
C15 C 0.29952(18) -0.0866(4) 0.1050(2) 0.0487(11) Uani 1 1 d . . . . .
H15 H 0.3269 -0.1184 0.0856 0.058 Uiso 1 1 calc R U . . .
C16 C 0.31279(17) -0.0361(5) 0.1660(3) 0.0497(12) Uani 1 1 d . . . . .
H16 H 0.3492 -0.0345 0.1880 0.060 Uiso 1 1 calc R U . . .
C17 C 0.27208(17) 0.0130(4) 0.1955(2) 0.0409(10) Uani 1 1 d . . . . .
H17 H 0.2812 0.0459 0.2372 0.049 Uiso 1 1 calc R U . . .
C18 C 0.17298(14) 0.0304(4) 0.25998(19) 0.0314(8) Uani 1 1 d . . . . .
C19 C 0.17456(17) 0.1145(4) 0.3103(2) 0.0433(10) Uani 1 1 d . . . . .
H19 H 0.1774 0.1977 0.3020 0.052 Uiso 1 1 calc R U . . .
C20 C 0.17193(19) 0.0757(5) 0.3727(2) 0.0501(11) Uani 1 1 d . . . . .
H20 H 0.1733 0.1330 0.4058 0.060 Uiso 1 1 calc R U . . .
C21 C 0.16725(18) -0.0461(5) 0.3858(2) 0.0501(11) Uani 1 1 d . . . . .
H21 H 0.1647 -0.0711 0.4276 0.060 Uiso 1 1 calc R U . . .
C22 C 0.16637(17) -0.1323(4) 0.3370(2) 0.0472(11) Uani 1 1 d . . . . .
H22 H 0.1634 -0.2152 0.3459 0.057 Uiso 1 1 calc R U . . .
C23 C 0.17003(15) -0.0941(4) 0.2742(2) 0.0398(9) Uani 1 1 d . . . . .
H23 H 0.1705 -0.1520 0.2417 0.048 Uiso 1 1 calc R U . . .
C24 C 0.04755(18) 0.6311(4) 0.2304(3) 0.0499(11) Uani 1 1 d . . . . .
C26 C 0.04031(16) 0.0195(4) 0.1961(3) 0.0433(11) Uani 1 1 d . . . . .
H26A H 0.0364 -0.0238 0.2343 0.052 Uiso 1 1 d R U . A .
H26B H 0.0687 -0.0098 0.1759 0.052 Uiso 1 1 d R U . . .
C29 C 0.1053(2) 0.6190(6) 0.0343(3) 0.0750(17) Uani 1 1 d . . . . .
H29 H 0.1060 0.5617 0.0013 0.090 Uiso 1 1 d R U . . .
Cl2 Cl 0.05061(7) 0.56894(18) 0.06693(8) 0.0861(5) Uani 1 1 d . . . . .
Cl3 Cl 0.09394(10) 0.7609(2) -0.00276(10) 0.1129(7) Uani 1 1 d . . . . .
Cl4 Cl 0.16558(7) 0.62070(19) 0.09170(12) 0.1109(7) Uani 1 1 d . . . . .
N1 N 0.04442(11) 0.3463(3) 0.22813(13) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.05449(11) 0.1486(3) 0.21138(14) 0.0244(6) Uani 1 1 d . . . . .
O1 O 0.07591(16) 0.7081(3) 0.2195(2) 0.0800(13) Uani 1 1 d . . . . .
C27 C -0.0098(5) 0.0254(11) 0.1360(7) 0.042(3) Uani 0.548(9) 1 d . . P A 1
H27A H -0.0412 0.0627 0.1491 0.050 Uiso 0.548(9) 1 calc R U P A 1
H27B H -0.0003 0.0740 0.1012 0.050 Uiso 0.548(9) 1 calc R U P A 1
C28 C -0.0232(4) -0.1048(9) 0.1129(6) 0.067(2) Uani 0.548(9) 1 d . . P A 1
H28A H 0.0085 -0.1417 0.1015 0.101 Uiso 0.548(9) 1 calc R U P A 1
H28B H -0.0527 -0.1039 0.0754 0.101 Uiso 0.548(9) 1 calc R U P A 1
H28C H -0.0339 -0.1513 0.1472 0.101 Uiso 0.548(9) 1 calc R U P A 1
Cl1 Cl 0.04933(12) 0.4707(3) 0.36458(18) 0.0408(6) Uani 0.5 1 d . . P B 1
C27' C -0.0154(6) -0.0163(12) 0.1578(8) 0.041(3) Uani 0.452(9) 1 d . . P A 2
H27C H -0.0215 -0.1035 0.1616 0.049 Uiso 0.452(9) 1 calc R U P A 2
H27D H -0.0440 0.0278 0.1733 0.049 Uiso 0.452(9) 1 calc R U P A 2
C28' C -0.0146(5) 0.0174(12) 0.0894(8) 0.067(2) Uani 0.452(9) 1 d . . P A 2
H28D H -0.0122 0.1048 0.0859 0.101 Uiso 0.452(9) 1 calc R U P A 2
H28E H -0.0476 -0.0110 0.0613 0.101 Uiso 0.452(9) 1 calc R U P A 2
H28F H 0.0165 -0.0198 0.0767 0.101 Uiso 0.452(9) 1 calc R U P A 2
C25 C 0.0396(4) 0.5138(10) 0.3354(7) 0.041(3) Uani 0.5 1 d . . P B 2
O2 O 0.0633(4) 0.5161(9) 0.3880(5) 0.065(3) Uani 0.5 1 d . . P B 2
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 '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
C25 Re1 C25 173.8(7) 2 .
C25 Re1 C24 86.4(4) 2 2
C25 Re1 C24 89.2(3) . 2
C25 Re1 C24 89.2(3) 2 .
C25 Re1 C24 86.4(4) . .
C24 Re1 C24 87.9(3) 2 .
C25 Re1 N1 92.0(4) 2 .
C25 Re1 N1 93.0(3) . .
C24 Re1 N1 172.35(14) 2 .
C24 Re1 N1 99.55(16) . .
C25 Re1 N1 93.0(3) 2 2
C25 Re1 N1 92.0(4) . 2
C24 Re1 N1 99.55(16) 2 2
C24 Re1 N1 172.35(14) . 2
N1 Re1 N1 73.06(14) . 2
C24 Re1 Cl1 96.18(17) 2 2
C24 Re1 Cl1 96.13(17) . 2
N1 Re1 Cl1 81.40(10) . 2
N1 Re1 Cl1 84.85(10) 2 2
C24 Re1 Cl1 96.13(17) 2 .
C24 Re1 Cl1 96.18(17) . .
N1 Re1 Cl1 84.85(10) . .
N1 Re1 Cl1 81.40(10) 2 .
Cl1 Re1 Cl1 162.87(16) 2 .
N1 C1 N2 109.4(3) . .
N1 C1 C1 114.28(18) . 2
N2 C1 C1 136.20(18) . 2
C3 C2 N1 109.6(3) . .
C3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
C2 C3 N2 106.6(3) . .
C2 C3 C4 126.3(3) . .
N2 C3 C4 127.2(3) . .
C11 C4 C3 122.4(3) . .
C11 C4 C5 124.6(3) . .
C3 C4 C5 112.7(3) . .
C6 C5 C10 117.9(4) . .
C6 C5 C4 120.5(3) . .
C10 C5 C4 121.5(3) . .
C7 C6 C5 121.2(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.5(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 119.1(4) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 120.9(4) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C5 C10 C9 120.4(4) . .
C5 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C4 C11 C18 122.1(3) . .
C4 C11 C12 121.4(3) . .
C18 C11 C12 116.5(3) . .
C13 C12 C17 118.7(4) . .
C13 C12 C11 121.9(4) . .
C17 C12 C11 119.4(4) . .
C12 C13 C14 120.8(4) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 120.2(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 120.1(4) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.5(4) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C12 C17 C16 119.7(4) . .
C12 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C23 118.4(4) . .
C19 C18 C11 121.6(4) . .
C23 C18 C11 120.0(4) . .
C20 C19 C18 120.8(4) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 120.0(4) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 119.7(4) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C18 C23 C22 120.4(4) . .
C18 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
O1 C24 Re1 178.8(4) . .
N2 C26 C27' 121.3(6) . .
N2 C26 C27 104.5(5) . .
N2 C26 H26A 110.7 . .
C27' C26 H26A 94.4 . .
C27 C26 H26A 119.2 . .
N2 C26 H26B 104.6 . .
C27' C26 H26B 111.5 . .
C27 C26 H26B 101.5 . .
H26A C26 H26B 114.8 . .
Cl4 C29 Cl3 110.1(3) . .
Cl4 C29 Cl2 111.9(4) . .
Cl3 C29 Cl2 112.9(4) . .
Cl4 C29 H29 112.3 . .
Cl3 C29 H29 107.1 . .
Cl2 C29 H29 102.3 . .
C1 N1 C2 107.1(3) . .
C1 N1 Re1 119.0(2) . .
C2 N1 Re1 133.2(2) . .
C1 N2 C3 107.2(3) . .
C1 N2 C26 127.8(3) . .
C3 N2 C26 123.5(3) . .
C28 C27 C26 107.6(9) . .
C28 C27 H27A 110.2 . .
C26 C27 H27A 110.2 . .
C28 C27 H27B 110.2 . .
C26 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C28' C27' C26 104.8(10) . .
C28' C27' H27C 110.8 . .
C26 C27' H27C 110.8 . .
C28' C27' H27D 110.8 . .
C26 C27' H27D 110.8 . .
H27C C27' H27D 108.9 . .
C27' C28' H28D 109.5 . .
C27' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
O2 C25 Re1 178.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C25 1.861(15) 2
Re1 C25 1.861(15) .
Re1 C24 1.918(4) 2
Re1 C24 1.918(4) .
Re1 N1 2.153(3) .
Re1 N1 2.153(3) 2
Re1 Cl1 2.491(4) 2
Re1 Cl1 2.491(4) .
C1 N1 1.342(4) .
C1 N2 1.364(4) .
C1 C1 1.456(6) 2
C2 C3 1.353(5) .
C2 N1 1.366(4) .
C2 H2 0.9300 .
C3 N2 1.389(4) .
C3 C4 1.484(5) .
C4 C11 1.352(5) .
C4 C5 1.496(5) .
C5 C6 1.379(5) .
C5 C10 1.382(5) .
C6 C7 1.369(6) .
C6 H6 0.9300 .
C7 C8 1.371(7) .
C7 H7 0.9300 .
C8 C9 1.361(7) .
C8 H8 0.9300 .
C9 C10 1.382(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C18 1.486(5) .
C11 C12 1.494(5) .
C12 C13 1.384(6) .
C12 C17 1.393(6) .
C13 C14 1.384(6) .
C13 H13 0.9300 .
C14 C15 1.370(7) .
C14 H14 0.9300 .
C15 C16 1.367(7) .
C15 H15 0.9300 .
C16 C17 1.398(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.392(6) .
C18 C23 1.397(6) .
C19 C20 1.386(6) .
C19 H19 0.9300 .
C20 C21 1.369(7) .
C20 H20 0.9300 .
C21 C22 1.387(7) .
C21 H21 0.9300 .
C22 C23 1.400(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 O1 1.150(5) .
C26 N2 1.473(5) .
C26 C27' 1.508(16) .
C26 C27 1.584(13) .
C26 H26A 0.9510 .
C26 H26B 0.9500 .
C29 Cl4 1.723(7) .
C29 Cl3 1.730(7) .
C29 Cl2 1.733(5) .
C29 H29 0.9340 .
C27 C28 1.517(13) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C27' C28' 1.48(2) .
C27' H27C 0.9700 .
C27' H27D 0.9700 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C25 O2 1.139(16) .
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
N1 C2 C3 N2 1.8(4) .
N1 C2 C3 C4 -177.2(3) .
C2 C3 C4 C11 123.6(4) .
N2 C3 C4 C11 -55.3(5) .
C2 C3 C4 C5 -50.2(5) .
N2 C3 C4 C5 131.0(4) .
C11 C4 C5 C6 136.1(4) .
C3 C4 C5 C6 -50.3(5) .
C11 C4 C5 C10 -48.3(6) .
C3 C4 C5 C10 125.3(4) .
C10 C5 C6 C7 1.8(7) .
C4 C5 C6 C7 177.6(4) .
C5 C6 C7 C8 -0.5(8) .
C6 C7 C8 C9 -1.4(8) .
C7 C8 C9 C10 2.0(7) .
C6 C5 C10 C9 -1.3(6) .
C4 C5 C10 C9 -177.0(4) .
C8 C9 C10 C5 -0.6(7) .
C3 C4 C11 C18 -3.8(6) .
C5 C4 C11 C18 169.2(3) .
C3 C4 C11 C12 177.2(3) .
C5 C4 C11 C12 -9.8(6) .
C4 C11 C12 C13 -52.3(5) .
C18 C11 C12 C13 128.6(4) .
C4 C11 C12 C17 127.1(4) .
C18 C11 C12 C17 -51.9(5) .
C17 C12 C13 C14 -1.5(6) .
C11 C12 C13 C14 178.0(4) .
C12 C13 C14 C15 -0.3(7) .
C13 C14 C15 C16 1.4(7) .
C14 C15 C16 C17 -0.7(7) .
C13 C12 C17 C16 2.2(6) .
C11 C12 C17 C16 -177.2(4) .
C15 C16 C17 C12 -1.2(7) .
C4 C11 C18 C19 -52.2(5) .
C12 C11 C18 C19 126.8(4) .
C4 C11 C18 C23 128.3(4) .
C12 C11 C18 C23 -52.6(5) .
C23 C18 C19 C20 -1.5(6) .
C11 C18 C19 C20 179.0(4) .
C18 C19 C20 C21 -0.6(6) .
C19 C20 C21 C22 1.5(7) .
C20 C21 C22 C23 -0.3(6) .
C19 C18 C23 C22 2.7(6) .
C11 C18 C23 C22 -177.8(3) .
C21 C22 C23 C18 -1.8(6) .
N2 C1 N1 C2 -0.1(4) .
C1 C1 N1 C2 -177.3(3) 2
N2 C1 N1 Re1 172.1(2) .
C1 C1 N1 Re1 -5.1(4) 2
C3 C2 N1 C1 -1.1(4) .
C3 C2 N1 Re1 -171.7(2) .
N1 C1 N2 C3 1.2(4) .
C1 C1 N2 C3 177.5(5) 2
N1 C1 N2 C26 -165.1(4) .
C1 C1 N2 C26 11.2(7) 2
C2 C3 N2 C1 -1.8(4) .
C4 C3 N2 C1 177.2(3) .
C2 C3 N2 C26 165.2(3) .
C4 C3 N2 C26 -15.8(5) .
C27' C26 N2 C1 47.2(9) .
C27 C26 N2 C1 67.8(7) .
C27' C26 N2 C3 -117.1(8) .
C27 C26 N2 C3 -96.5(6) .
N2 C26 C27 C28 174.4(7) .
C27' C26 C27 C28 -50.5(19) .
N2 C26 C27' C28' 75.3(11) .
C27 C26 C27' C28' 22.3(15) .
