#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513480.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_4513480
loop_
_publ_author_name
'Shi, Wei'
'Xing, Feifei'
'Bai, Yue-Ling'
'Hu, Meiling'
'Zhao, Yongmei'
'Li, Ming-Xing'
'Zhu, Shourong'
_publ_section_title
;
 High Sensitivity Viologen for a Facile and Versatile Sensor of Base and
 Solvent Polarity in Solution and Solid State in Air Atmosphere.
;
_journal_issue                   26
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              14493
_journal_page_last               14500
_journal_paper_doi               10.1021/acsami.5b03932
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C39 H33 Bi Cl6 N3 O3'
_chemical_formula_weight         1013.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.738(10)
_cell_angle_beta                 106.793(10)
_cell_angle_gamma                99.103(10)
_cell_formula_units_Z            2
_cell_length_a                   11.582(10)
_cell_length_b                   13.318(12)
_cell_length_c                   14.951(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2040(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.755
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+0.1275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                6266
_reflns_number_total             7066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am5b03932_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513480
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.852222(13) 0.280603(11) 0.180074(10) 0.03637(6) Uani 1 1 d .
C1 C -0.5826(5) 0.4881(6) 0.7494(5) 0.0874(18) Uani 1 1 d .
H1 H -0.6485 0.5201 0.7363 0.105 Uiso 1 1 calc R
C2 C -0.4699(6) 0.5500(5) 0.8196(4) 0.0936(18) Uani 1 1 d .
H2 H -0.4591 0.6228 0.8554 0.112 Uiso 1 1 calc R
C3 C -0.6011(5) 0.3834(6) 0.6990(5) 0.109(2) Uani 1 1 d .
H3 H -0.6789 0.3431 0.6512 0.131 Uiso 1 1 calc R
C4 C -0.3711(5) 0.5021(4) 0.8367(4) 0.0722(14) Uani 1 1 d .
H4 H -0.2927 0.5442 0.8824 0.087 Uiso 1 1 calc R
C5 C -0.5031(5) 0.3335(5) 0.7181(4) 0.0858(17) Uani 1 1 d .
H5 H -0.5163 0.2599 0.6840 0.103 Uiso 1 1 calc R
C6 C -0.3875(4) 0.3940(4) 0.7874(3) 0.0485(10) Uani 1 1 d .
C7 C -0.2858(4) 0.3378(4) 0.8064(3) 0.0478(10) Uani 1 1 d .
C8 C -0.1558(4) 0.4144(3) 0.8629(3) 0.0490(10) Uani 1 1 d .
H8A H -0.1436 0.4669 0.8308 0.059 Uiso 1 1 calc R
H8B H -0.1500 0.4541 0.9303 0.059 Uiso 1 1 calc R
C9 C 0.0301(4) 0.3830(3) 0.8267(3) 0.0434(9) Uani 1 1 d .
H9 H 0.0212 0.4305 0.7916 0.052 Uiso 1 1 calc R
C10 C -0.0449(4) 0.2885(3) 0.9178(3) 0.0504(10) Uani 1 1 d .
H10 H -0.1045 0.2721 0.9454 0.061 Uiso 1 1 calc R
C11 C 0.1285(4) 0.3382(3) 0.8357(3) 0.0441(9) Uani 1 1 d .
H11 H 0.1868 0.3557 0.8073 0.053 Uiso 1 1 calc R
C12 C 0.1428(3) 0.2663(3) 0.8871(3) 0.0391(8) Uani 1 1 d .
C13 C 0.0528(4) 0.2410(3) 0.9273(3) 0.0477(10) Uani 1 1 d .
H13 H 0.0587 0.1919 0.9607 0.057 Uiso 1 1 calc R
C14 C 0.2505(3) 0.2172(3) 0.8948(3) 0.0388(8) Uani 1 1 d .
C15 C 0.3651(4) 0.2756(3) 0.9032(3) 0.0529(10) Uani 1 1 d .
H15 H 0.3792 0.3492 0.9124 0.063 Uiso 1 1 calc R
C16 C 0.4576(4) 0.2247(3) 0.8980(3) 0.0543(11) Uani 1 1 d .
H16 H 0.5348 0.2645 0.9039 0.065 Uiso 1 1 calc R
C17 C 0.2361(4) 0.1097(3) 0.8880(3) 0.0476(10) Uani 1 1 d .
H17 H 0.1623 0.0701 0.8878 0.057 Uiso 1 1 calc R
C18 C 0.3316(4) 0.0621(3) 0.8814(3) 0.0493(10) Uani 1 1 d .
H18 H 0.3209 -0.0107 0.8748 0.059 Uiso 1 1 calc R
C19 C 0.5322(4) 0.0615(3) 0.8608(3) 0.0497(10) Uani 1 1 d .
H19A H 0.5311 0.0015 0.8853 0.060 Uiso 1 1 calc R
H19B H 0.6154 0.1108 0.8931 0.060 Uiso 1 1 calc R
C20 C 0.4998(4) 0.0191(4) 0.7484(3) 0.0564(11) Uani 1 1 d .
C21 C 0.5822(4) -0.0429(4) 0.7087(3) 0.0563(11) Uani 1 1 d .
C22 C 0.5612(5) -0.0735(5) 0.6078(4) 0.0856(16) Uani 1 1 d .
H22 H 0.4967 -0.0561 0.5664 0.103 Uiso 1 1 calc R
C23 C 0.6363(7) -0.1306(6) 0.5680(5) 0.109(2) Uani 1 1 d .
H23 H 0.6219 -0.1517 0.4999 0.131 Uiso 1 1 calc R
C24 C 0.7306(6) -0.1554(5) 0.6286(5) 0.0973(19) Uani 1 1 d .
H24 H 0.7816 -0.1920 0.6015 0.117 Uiso 1 1 calc R
C25 C 0.7525(5) -0.1279(4) 0.7284(5) 0.0891(17) Uani 1 1 d .
H25 H 0.8167 -0.1464 0.7690 0.107 Uiso 1 1 calc R
C26 C 0.6765(4) -0.0714(4) 0.7682(4) 0.0722(14) Uani 1 1 d .
H26 H 0.6899 -0.0527 0.8359 0.087 Uiso 1 1 calc R
C27 C 0.4479(3) 0.5255(3) 0.5039(3) 0.0407(9) Uani 1 1 d .
C28 C 0.3284(4) 0.4796(4) 0.4329(3) 0.0698(14) Uani 1 1 d .
H28 H 0.3119 0.4148 0.3807 0.084 Uiso 1 1 calc R
C29 C 0.4636(4) 0.6181(4) 0.5812(3) 0.0550(11) Uani 1 1 d .
H29 H 0.5410 0.6491 0.6325 0.066 Uiso 1 1 calc R
C30 C 0.2346(4) 0.5289(4) 0.4392(4) 0.0684(14) Uani 1 1 d .
H30 H 0.1549 0.4969 0.3913 0.082 Uiso 1 1 calc R
C31 C 0.3676(4) 0.6662(4) 0.5848(3) 0.0548(11) Uani 1 1 d .
H31 H 0.3808 0.7298 0.6374 0.066 Uiso 1 1 calc R
C32 C 0.1584(4) 0.6817(3) 0.5074(3) 0.0460(9) Uani 1 1 d .
H32A H 0.1719 0.7321 0.5733 0.055 Uiso 1 1 calc R
H32B H 0.0764 0.6312 0.4827 0.055 Uiso 1 1 calc R
C33 C 0.1657(4) 0.7428(4) 0.4376(3) 0.0625(12) Uani 1 1 d .
C34 C 0.0745(4) 0.8076(3) 0.4159(3) 0.0463(9) Uani 1 1 d .
C35 C 0.0954(4) 0.8779(3) 0.3662(3) 0.0561(11) Uani 1 1 d .
H35 H 0.1659 0.8843 0.3481 0.067 Uiso 1 1 calc R
C36 C 0.0128(4) 0.9382(3) 0.3432(3) 0.0614(12) Uani 1 1 d .
H36 H 0.0286 0.9863 0.3111 0.074 Uiso 1 1 calc R
C37 C -0.0927(4) 0.9277(4) 0.3676(3) 0.0609(12) Uani 1 1 d .
H37 H -0.1488 0.9680 0.3512 0.073 Uiso 1 1 calc R
C38 C -0.1160(4) 0.8575(4) 0.4163(3) 0.0603(12) Uani 1 1 d .
H38 H -0.1875 0.8506 0.4329 0.072 Uiso 1 1 calc R
C39 C -0.0316(4) 0.7968(4) 0.4405(3) 0.0521(10) Uani 1 1 d .
H39 H -0.0470 0.7492 0.4732 0.063 Uiso 1 1 calc R
Cl1 Cl 0.89444(9) 0.46977(8) 0.33898(7) 0.0513(2) Uani 1 1 d .
Cl2 Cl 0.60885(10) 0.20300(9) 0.16252(9) 0.0620(3) Uani 1 1 d .
Cl3 Cl 0.75475(10) 0.38500(9) 0.05032(7) 0.0562(3) Uani 1 1 d .
Cl4 Cl 0.83671(10) 0.10903(8) 0.02730(7) 0.0521(2) Uani 1 1 d .
Cl5 Cl 1.08882(9) 0.35257(8) 0.19197(8) 0.0535(3) Uani 1 1 d .
Cl6 Cl 0.92789(12) 0.17286(9) 0.29859(8) 0.0614(3) Uani 1 1 d .
N1 N -0.0547(3) 0.3591(2) 0.8683(2) 0.0432(7) Uani 1 1 d .
N2 N 0.4399(3) 0.1188(3) 0.8845(2) 0.0414(7) Uani 1 1 d .
N3 N 0.2558(3) 0.6218(3) 0.5129(2) 0.0432(8) Uani 1 1 d .
O1 O -0.3031(3) 0.2408(2) 0.7820(2) 0.0626(8) Uani 1 1 d .
O2 O 0.4107(3) 0.0353(3) 0.6950(2) 0.0912(12) Uani 1 1 d .
O3 O 0.2432(5) 0.7363(5) 0.3988(4) 0.143(2) Uani 1 1 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'
Bi Bi -4.1077 10.2566 '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'
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_3
Cl6 Bi1 Cl4 88.02(8) .
Cl6 Bi1 Cl5 90.27(5) .
Cl4 Bi1 Cl5 86.05(4) .
Cl6 Bi1 Cl2 90.16(5) .
Cl4 Bi1 Cl2 92.40(4) .
Cl5 Bi1 Cl2 178.37(3) .
Cl6 Bi1 Cl1 92.90(8) .
Cl4 Bi1 Cl1 173.54(3) .
Cl5 Bi1 Cl1 87.55(4) .
Cl2 Bi1 Cl1 93.99(4) .
Cl6 Bi1 Cl3 175.85(3) .
Cl4 Bi1 Cl3 90.92(8) .
Cl5 Bi1 Cl3 93.67(5) .
Cl2 Bi1 Cl3 85.87(5) .
Cl1 Bi1 Cl3 88.60(8) .
C3 C1 C2 121.8(5) .
C3 C1 H1 119.1 .
C2 C1 H1 119.1 .
C1 C2 C4 118.6(6) .
C1 C2 H2 120.7 .
C4 C2 H2 120.7 .
C1 C3 C5 119.9(5) .
C1 C3 H3 120.0 .
C5 C3 H3 120.0 .
C6 C4 C2 121.0(5) .
C6 C4 H4 119.5 .
C2 C4 H4 119.5 .
C6 C5 C3 119.8(5) .
C6 C5 H5 120.1 .
C3 C5 H5 120.1 .
C4 C6 C5 118.8(4) .
C4 C6 C7 123.0(4) .
C5 C6 C7 118.2(4) .
O1 C7 C6 124.3(4) .
O1 C7 C8 121.6(4) .
C6 C7 C8 114.1(4) .
N1 C8 C7 113.7(3) .
N1 C8 H8A 108.8 .
C7 C8 H8A 108.8 .
N1 C8 H8B 108.8 .
C7 C8 H8B 108.8 .
H8A C8 H8B 107.7 .
N1 C9 C11 120.4(3) .
N1 C9 H9 119.8 .
C11 C9 H9 119.8 .
N1 C10 C13 120.2(4) .
N1 C10 H10 119.9 .
C13 C10 H10 119.9 .
C9 C11 C12 120.7(4) .
C9 C11 H11 119.7 .
C12 C11 H11 119.7 .
C13 C12 C11 117.9(4) .
C13 C12 C14 122.5(3) .
C11 C12 C14 119.6(3) .
C10 C13 C12 120.1(4) .
C10 C13 H13 120.0 .
C12 C13 H13 120.0 .
C15 C14 C17 118.3(4) .
C15 C14 C12 120.9(3) .
C17 C14 C12 120.7(3) .
C16 C15 C14 119.6(4) .
C16 C15 H15 120.2 .
C14 C15 H15 120.2 .
N2 C16 C15 121.5(4) .
N2 C16 H16 119.2 .
C15 C16 H16 119.2 .
C18 C17 C14 119.5(4) .
C18 C17 H17 120.2 .
C14 C17 H17 120.2 .
N2 C18 C17 121.1(4) .
N2 C18 H18 119.5 .
C17 C18 H18 119.5 .
N2 C19 C20 109.0(3) .
N2 C19 H19A 109.9 .
C20 C19 H19A 109.9 .
N2 C19 H19B 109.9 .
C20 C19 H19B 109.9 .
H19A C19 H19B 108.3 .
O2 C20 C21 122.5(4) .
O2 C20 C19 120.2(4) .
C21 C20 C19 117.4(4) .
C26 C21 C22 118.9(5) .
C26 C21 C20 122.8(4) .
C22 C21 C20 118.2(4) .
C21 C22 C23 120.0(6) .
C21 C22 H22 120.0 .
C23 C22 H22 120.0 .
C24 C23 C22 119.9(6) .
C24 C23 H23 120.1 .
C22 C23 H23 120.1 .
C23 C24 C25 121.5(6) .
C23 C24 H24 119.2 .
C25 C24 H24 119.2 .
C24 C25 C26 118.5(6) .
C24 C25 H25 120.7 .
C26 C25 H25 120.7 .
C21 C26 C25 121.0(5) .
C21 C26 H26 119.5 .
C25 C26 H26 119.5 .
C29 C27 C28 116.4(4) .
C29 C27 C27 122.6(4) 2_666
C28 C27 C27 121.0(4) 2_666
C30 C28 C27 120.5(4) .
C30 C28 H28 119.8 .
C27 C28 H28 119.8 .
C27 C29 C31 121.5(4) .
C27 C29 H29 119.2 .
C31 C29 H29 119.2 .
N3 C30 C28 120.9(4) .
N3 C30 H30 119.5 .
C28 C30 H30 119.5 .
N3 C31 C29 120.0(4) .
N3 C31 H31 120.0 .
C29 C31 H31 120.0 .
N3 C32 C33 108.1(3) .
N3 C32 H32A 110.1 .
C33 C32 H32A 110.1 .
N3 C32 H32B 110.1 .
C33 C32 H32B 110.1 .
H32A C32 H32B 108.4 .
O3 C33 C34 121.3(4) .
O3 C33 C32 119.4(4) .
C34 C33 C32 119.3(4) .
C39 C34 C35 119.5(4) .
C39 C34 C33 122.1(4) .
C35 C34 C33 118.5(4) .
C36 C35 C34 120.5(4) .
C36 C35 H35 119.7 .
C34 C35 H35 119.7 .
C37 C36 C35 120.2(4) .
C37 C36 H36 119.9 .
C35 C36 H36 119.9 .
C36 C37 C38 120.2(4) .
C36 C37 H37 119.9 .
C38 C37 H37 119.9 .
C37 C38 C39 119.8(4) .
C37 C38 H38 120.1 .
C39 C38 H38 120.1 .
C34 C39 C38 119.8(4) .
C34 C39 H39 120.1 .
C38 C39 H39 120.1 .
C9 N1 C10 120.8(3) .
C9 N1 C8 119.1(3) .
C10 N1 C8 120.1(3) .
C16 N2 C18 119.7(3) .
C16 N2 C19 120.3(3) .
C18 N2 C19 119.6(3) .
C31 N3 C30 120.5(4) .
C31 N3 C32 120.2(4) .
C30 N3 C32 118.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Cl6 2.6328(18) .
Bi1 Cl4 2.664(2) .
Bi1 Cl5 2.692(2) .
Bi1 Cl2 2.753(3) .
Bi1 Cl1 2.779(2) .
Bi1 Cl3 2.7850(18) .
C1 C3 1.329(8) .
C1 C2 1.362(8) .
C1 H1 0.9300 .
C2 C4 1.392(6) .
C2 H2 0.9300 .
C3 C5 1.404(7) .
C3 H3 0.9300 .
C4 C6 1.368(6) .
C4 H4 0.9300 .
C5 C6 1.376(6) .
C5 H5 0.9300 .
C6 C7 1.495(6) .
C7 O1 1.203(5) .
C7 C8 1.519(6) .
C8 N1 1.474(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N1 1.350(5) .
C9 C11 1.358(5) .
C9 H9 0.9300 .
C10 N1 1.352(4) .
C10 C13 1.373(5) .
C10 H10 0.9300 .
C11 C12 1.392(5) .
C11 H11 0.9300 .
C12 C13 1.389(5) .
C12 C14 1.488(5) .
C13 H13 0.9300 .
C14 C15 1.380(5) .
C14 C17 1.384(5) .
C15 C16 1.365(6) .
C15 H15 0.9300 .
C16 N2 1.338(5) .
C16 H16 0.9300 .
C17 C18 1.372(5) .
C17 H17 0.9300 .
C18 N2 1.339(5) .
C18 H18 0.9300 .
C19 N2 1.473(5) .
C19 C20 1.519(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O2 1.201(5) .
C20 C21 1.497(6) .
C21 C26 1.376(6) .
C21 C22 1.379(7) .
C22 C23 1.393(8) .
C22 H22 0.9300 .
C23 C24 1.355(8) .
C23 H23 0.9300 .
C24 C25 1.365(8) .
C24 H24 0.9300 .
C25 C26 1.396(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C29 1.369(6) .
C27 C28 1.389(5) .
C27 C27 1.492(7) 2_666
C28 C30 1.366(6) .
C28 H28 0.9300 .
C29 C31 1.375(6) .
C29 H29 0.9300 .
C30 N3 1.330(5) .
C30 H30 0.9300 .
C31 N3 1.329(5) .
C31 H31 0.9300 .
C32 N3 1.478(5) .
C32 C33 1.510(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O3 1.202(5) .
C33 C34 1.490(6) .
C34 C39 1.379(6) .
C34 C35 1.386(5) .
C35 C36 1.375(6) .
C35 H35 0.9300 .
C36 C37 1.370(6) .
C36 H36 0.9300 .
C37 C38 1.379(6) .
C37 H37 0.9300 .
C38 C39 1.398(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
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
C3 C1 C2 C4 1.6(9) .
C2 C1 C3 C5 0.4(10) .
C1 C2 C4 C6 -2.8(9) .
C1 C3 C5 C6 -1.4(10) .
C2 C4 C6 C5 1.8(8) .
C2 C4 C6 C7 -177.3(5) .
C3 C5 C6 C4 0.3(8) .
C3 C5 C6 C7 179.4(5) .
C4 C6 C7 O1 162.7(5) .
C5 C6 C7 O1 -16.5(6) .
C4 C6 C7 C8 -15.6(6) .
C5 C6 C7 C8 165.3(4) .
O1 C7 C8 N1 10.3(6) .
C6 C7 C8 N1 -171.4(3) .
N1 C9 C11 C12 0.6(6) .
C9 C11 C12 C13 0.9(6) .
C9 C11 C12 C14 179.2(3) .
N1 C10 C13 C12 0.7(6) .
C11 C12 C13 C10 -1.5(6) .
C14 C12 C13 C10 -179.8(4) .
C13 C12 C14 C15 -146.6(4) .
C11 C12 C14 C15 35.1(5) .
C13 C12 C14 C17 37.1(5) .
C11 C12 C14 C17 -141.1(4) .
C17 C14 C15 C16 4.3(6) .
C12 C14 C15 C16 -172.1(4) .
C14 C15 C16 N2 0.2(7) .
C15 C14 C17 C18 -5.3(6) .
C12 C14 C17 C18 171.0(4) .
C14 C17 C18 N2 2.0(6) .
N2 C19 C20 O2 0.2(6) .
N2 C19 C20 C21 -179.4(3) .
O2 C20 C21 C26 -173.1(5) .
C19 C20 C21 C26 6.5(6) .
O2 C20 C21 C22 6.1(7) .
C19 C20 C21 C22 -174.3(4) .
C26 C21 C22 C23 -1.2(8) .
C20 C21 C22 C23 179.5(5) .
C21 C22 C23 C24 -0.4(10) .
C22 C23 C24 C25 1.6(11) .
C23 C24 C25 C26 -1.1(10) .
C22 C21 C26 C25 1.7(7) .
C20 C21 C26 C25 -179.0(5) .
C24 C25 C26 C21 -0.6(8) .
C29 C27 C28 C30 3.0(7) .
C27 C27 C28 C30 -178.0(5) 2_666
C28 C27 C29 C31 -3.8(6) .
C27 C27 C29 C31 177.3(5) 2_666
C27 C28 C30 N3 0.4(8) .
C27 C29 C31 N3 1.2(7) .
N3 C32 C33 O3 -0.2(7) .
N3 C32 C33 C34 178.1(4) .
O3 C33 C34 C39 164.8(6) .
C32 C33 C34 C39 -13.4(6) .
O3 C33 C34 C35 -12.8(8) .
C32 C33 C34 C35 168.9(4) .
C39 C34 C35 C36 1.4(6) .
C33 C34 C35 C36 179.0(4) .
C34 C35 C36 C37 -1.4(7) .
C35 C36 C37 C38 0.8(7) .
C36 C37 C38 C39 -0.2(7) .
C35 C34 C39 C38 -0.8(6) .
C33 C34 C39 C38 -178.4(4) .
C37 C38 C39 C34 0.2(6) .
C11 C9 N1 C10 -1.4(6) .
C11 C9 N1 C8 176.0(4) .
C13 C10 N1 C9 0.8(6) .
C13 C10 N1 C8 -176.7(4) .
C7 C8 N1 C9 118.4(4) .
C7 C8 N1 C10 -64.2(5) .
C15 C16 N2 C18 -3.7(6) .
C15 C16 N2 C19 168.8(4) .
C17 C18 N2 C16 2.6(6) .
C17 C18 N2 C19 -170.0(4) .
C20 C19 N2 C16 -87.9(4) .
C20 C19 N2 C18 84.6(4) .
C29 C31 N3 C30 2.4(6) .
C29 C31 N3 C32 -170.3(4) .
C28 C30 N3 C31 -3.2(7) .
C28 C30 N3 C32 169.6(4) .
C33 C32 N3 C31 93.5(4) .
C33 C32 N3 C30 -79.3(5) .
