#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/10/7221009.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_7221009
loop_
_publ_author_name
'Wang, Jinhua'
'Zheng, Yan-Song'
'Xiong, Jia-Bin'
'Zhang, Xing'
'Song, Song'
'Zhu, Zhi-Hua'
_publ_section_title
;
 Tetraphenylethylene Imidazolium Macrocycle: Synthesis and Selective
 Fluorescence Turn-On Sensing of Pyrophosphate Anion
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09721E
_journal_year                    2015
_chemical_formula_sum            'C33 H34.5 Cl N2 O4.75'
_chemical_formula_weight         570.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-23 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.698(7)
_cell_length_b                   8.9588(18)
_cell_length_c                   10.793(2)
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8784
_cell_measurement_theta_min      1.9818
_cell_volume                     3102.2(12)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12735
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1206
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/H2O'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.26(14)
_refine_ls_extinction_coef       0.039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                3837
_reflns_number_total             5172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09721e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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_cell_volume        3102.4(11)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C33 H34.50 Cl N2 O4.75'
_cod_database_code               7221009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.03175(5) 0.5415(2) 0.79469(14) 0.0752(6) Uani 1 1 d . . .
O1 O 0.10966(10) 0.8287(4) 1.0045(3) 0.0469(9) Uani 1 1 d . . .
O2 O 0.06867(10) 1.1598(4) 0.1507(3) 0.0461(9) Uani 1 1 d . . .
N1 N 0.04959(12) 1.0759(5) 0.8079(4) 0.0387(10) Uani 1 1 d . . .
N2 N -0.01304(11) 0.9840(5) 0.7512(4) 0.0430(10) Uani 1 1 d . . .
C1 C 0.1189(2) 0.6927(8) 1.0819(7) 0.0679(19) Uani 1 1 d . . .
H1A H 0.1087 0.6062 1.0257 0.102 Uiso 1 1 calc R . .
H1B H 0.1053 0.6965 1.1500 0.102 Uiso 1 1 calc R . .
H1C H 0.1491 0.6839 1.1222 0.102 Uiso 1 1 calc R . .
C2 C 0.12745(14) 0.8438(6) 0.9085(5) 0.0375(11) Uani 1 1 d . . .
C3 C 0.15137(15) 0.7348(6) 0.8750(5) 0.0425(12) Uani 1 1 d . . .
H3 H 0.1559 0.6415 0.9189 0.051 Uiso 1 1 calc R . .
C4 C 0.16889(14) 0.7651(6) 0.7742(5) 0.0392(12) Uani 1 1 d . . .
H4 H 0.1849 0.6897 0.7498 0.047 Uiso 1 1 calc R . .
C5 C 0.16357(13) 0.9009(5) 0.7100(4) 0.0336(10) Uani 1 1 d . . .
C6 C 0.13814(12) 1.0064(5) 0.7437(4) 0.0340(10) Uani 1 1 d . . .
H6 H 0.1329 1.0987 0.6982 0.041 Uiso 1 1 calc R . .
C7 C 0.12026(13) 0.9804(5) 0.8423(4) 0.0345(10) Uani 1 1 d . . .
C8 C 0.09376(13) 1.0958(6) 0.8789(5) 0.0400(12) Uani 1 1 d . . .
H8A H 0.0978 1.0897 0.9735 0.048 Uiso 1 1 calc R . .
H8B H 0.1027 1.1963 0.8601 0.048 Uiso 1 1 calc R . .
C9 C 0.02713(16) 1.1437(8) 0.6955(6) 0.0625(18) Uani 1 1 d . . .
H9 H 0.0376 1.2174 0.6503 0.075 Uiso 1 1 calc R . .
C10 C -0.01099(16) 1.0920(8) 0.6592(6) 0.0619(17) Uani 1 1 d . . .
H10 H -0.0330 1.1219 0.5849 0.074 Uiso 1 1 calc R . .
C11 C 0.02385(13) 0.9767(6) 0.8391(5) 0.0395(11) Uani 1 1 d . . .
H11 H 0.0312 0.9123 0.9125 0.047 Uiso 1 1 calc R . .
C12 C -0.04939(14) 0.8953(6) 0.7509(6) 0.0466(13) Uani 1 1 d . . .
H12A H -0.0476 0.8694 0.8416 0.056 Uiso 1 1 calc R . .
H12B H -0.0493 0.8011 0.7030 0.056 Uiso 1 1 calc R . .
C13 C 0.18383(13) 0.9336(5) 0.6091(5) 0.0354(10) Uani 1 1 d . . .
C14 C 0.22533(13) 0.9156(5) 0.6312(4) 0.0328(10) Uani 1 1 d . . .
C15 C 0.25297(13) 0.8765(5) 0.7669(4) 0.0328(10) Uani 1 1 d . . .
C16 C 0.25388(13) 0.9694(5) 0.8717(4) 0.0361(10) Uani 1 1 d . . .
H16 H 0.2381 1.0591 0.8578 0.043 Uiso 1 1 calc R . .
C17 C 0.27794(14) 0.9297(6) 0.9959(5) 0.0415(12) Uani 1 1 d . . .
H17 H 0.2780 0.9919 1.0672 0.050 Uiso 1 1 calc R . .
C18 C 0.30156(14) 0.8028(6) 1.0181(5) 0.0430(12) Uani 1 1 d . . .
H18 H 0.3183 0.7785 1.1038 0.052 Uiso 1 1 calc R . .
C19 C 0.30109(15) 0.7096(6) 0.9150(5) 0.0460(13) Uani 1 1 d . . .
H19 H 0.3171 0.6205 0.9298 0.055 Uiso 1 1 calc R . .
C20 C 0.27663(14) 0.7482(6) 0.7887(5) 0.0390(11) Uani 1 1 d . . .
H20 H 0.2764 0.6853 0.7176 0.047 Uiso 1 1 calc R . .
C21 C 0.24714(13) 0.9228(5) 0.5319(4) 0.0340(10) Uani 1 1 d . . .
C22 C 0.28699(13) 0.9886(5) 0.5627(5) 0.0366(11) Uani 1 1 d . . .
H22 H 0.2987 1.0329 0.6458 0.044 Uiso 1 1 calc R . .
C23 C 0.30953(15) 0.9901(6) 0.4745(5) 0.0429(12) Uani 1 1 d . . .
H23 H 0.3361 1.0365 0.4970 0.051 Uiso 1 1 calc R . .
C24 C 0.29317(15) 0.9237(6) 0.3534(5) 0.0431(12) Uani 1 1 d . . .
H24 H 0.3091 0.9204 0.2944 0.052 Uiso 1 1 calc R . .
C25 C 0.25327(16) 0.8619(6) 0.3186(5) 0.0428(12) Uani 1 1 d . . .
H25 H 0.2416 0.8194 0.2347 0.051 Uiso 1 1 calc R . .
C26 C 0.23041(14) 0.8626(5) 0.4079(5) 0.0369(11) Uani 1 1 d . . .
H26 H 0.2031 0.8214 0.3833 0.044 Uiso 1 1 calc R . .
C27 C 0.15563(13) 0.9950(6) 0.4851(4) 0.0358(11) Uani 1 1 d . . .
C28 C 0.16370(14) 1.1253(6) 0.4309(5) 0.0383(11) Uani 1 1 d . . .
H28 H 0.1891 1.1765 0.4707 0.046 Uiso 1 1 calc R . .
C29 C 0.13563(15) 1.1844(6) 0.3194(5) 0.0405(12) Uani 1 1 d . . .
H29 H 0.1419 1.2752 0.2841 0.049 Uiso 1 1 calc R . .
C30 C 0.09826(14) 1.1111(6) 0.2590(5) 0.0390(11) Uani 1 1 d . . .
C31 C 0.08932(13) 0.9768(6) 0.3109(5) 0.0388(11) Uani 1 1 d . . .
C32 C 0.11798(13) 0.9206(6) 0.4247(5) 0.0365(11) Uani 1 1 d . . .
H32 H 0.1118 0.8306 0.4616 0.044 Uiso 1 1 calc R . .
C33 C 0.0712(2) 1.3118(8) 0.1150(6) 0.0626(16) Uani 1 1 d . . .
H33A H 0.0732 1.3761 0.1901 0.094 Uiso 1 1 calc R . .
H33B H 0.0461 1.3380 0.0438 0.094 Uiso 1 1 calc R . .
H33C H 0.0958 1.3257 0.0863 0.094 Uiso 1 1 calc R . .
O3 O 0.06650(8) 0.5182(4) 0.4237(3) 0.0357(8) Uani 1 1 d DU . .
H3A H 0.0771(12) 0.458(5) 0.485(3) 0.043 Uiso 1 1 d D . .
H3B H 0.0789(11) 0.543(5) 0.371(3) 0.043 Uiso 1 1 d D . .
O4 O 0.0989(2) 0.4357(10) 0.6873(9) 0.058(2) Uani 0.50 1 d PU A 1
O4' O 0.1007(7) 0.363(3) 0.646(2) 0.078(6) Uani 0.25 1 d PU B 2
O5 O 0.0422(3) 0.7727(8) 0.5844(8) 0.061(2) Uani 0.50 1 d PU . .
O6 O 0.0000 0.7055(12) 1.0000 0.039(3) Uani 0.50 2 d SPU C 1
O6' O 0.0043(6) 0.6462(19) 0.9650(18) 0.051(5) Uani 0.25 1 d PU . 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'
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'
Cl Cl 0.1484 0.1585 '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
C2 O1 C1 117.1(4) . .
C30 O2 C33 116.9(4) . .
C11 N1 C9 106.9(4) . .
C11 N1 C8 125.2(4) . .
C9 N1 C8 127.7(4) . .
C11 N2 C10 107.7(4) . .
C11 N2 C12 125.6(4) . .
C10 N2 C12 126.6(4) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.0(4) . .
O1 C2 C7 115.5(4) . .
C3 C2 C7 120.5(4) . .
C2 C3 C4 118.7(5) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 122.2(4) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 117.4(4) . .
C4 C5 C13 121.6(4) . .
C6 C5 C13 121.0(4) . .
C7 C6 C5 121.9(4) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C2 119.2(4) . .
C6 C7 C8 121.2(4) . .
C2 C7 C8 119.6(4) . .
N1 C8 C7 111.8(4) . .
N1 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C10 C9 N1 109.7(5) . .
C10 C9 H9 125.2 . .
N1 C9 H9 125.2 . .
C9 C10 N2 106.8(5) . .
C9 C10 H10 126.6 . .
N2 C10 H10 126.6 . .
N2 C11 N1 108.9(4) . .
N2 C11 H11 125.5 . .
N1 C11 H11 125.5 . .
N2 C12 C31 112.1(4) . 2_556
N2 C12 H12A 109.2 . .
C31 C12 H12A 109.2 2_556 .
N2 C12 H12B 109.2 . .
C31 C12 H12B 109.2 2_556 .
H12A C12 H12B 107.9 . .
C14 C13 C5 122.0(4) . .
C14 C13 C27 122.9(4) . .
C5 C13 C27 115.0(4) . .
C13 C14 C21 125.8(4) . .
C13 C14 C15 119.6(4) . .
C21 C14 C15 114.6(3) . .
C20 C15 C16 119.4(4) . .
C20 C15 C14 120.6(4) . .
C16 C15 C14 119.9(4) . .
C17 C16 C15 119.5(4) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C18 C17 C16 121.4(5) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 119.8(5) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 119.3(5) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C15 C20 C19 120.5(5) . .
C15 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C26 C21 C22 117.7(4) . .
C26 C21 C14 122.4(4) . .
C22 C21 C14 119.8(4) . .
C23 C22 C21 121.6(4) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 119.9(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 119.7(4) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C24 C25 C26 119.9(5) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 121.0(4) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C32 118.4(4) . .
C28 C27 C13 122.9(4) . .
C32 C27 C13 118.7(4) . .
C27 C28 C29 121.6(5) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C28 C29 C30 120.3(5) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
O2 C30 C29 125.0(5) . .
O2 C30 C31 115.5(4) . .
C29 C30 C31 119.5(5) . .
C30 C31 C32 119.0(4) . .
C30 C31 C12 121.0(4) . 2_556
C32 C31 C12 120.0(5) . 2_556
C31 C32 C27 121.2(5) . .
C31 C32 H32 119.4 . .
C27 C32 H32 119.4 . .
O2 C33 H33A 109.5 . .
O2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
H3A O3 H3B 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.353(6) .
O1 C1 1.457(7) .
O2 C30 1.356(6) .
O2 C33 1.424(8) .
N1 C11 1.354(6) .
N1 C9 1.361(7) .
N1 C8 1.462(6) .
N2 C11 1.315(6) .
N2 C10 1.403(7) .
N2 C12 1.459(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.382(7) .
C2 C7 1.400(7) .
C3 C4 1.414(7) .
C3 H3 0.9500 .
C4 C5 1.385(7) .
C4 H4 0.9500 .
C5 C6 1.398(6) .
C5 C13 1.481(7) .
C6 C7 1.394(6) .
C6 H6 0.9500 .
C7 C8 1.496(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.308(8) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C31 1.496(7) 2_556
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.354(6) .
C13 C27 1.489(6) .
C14 C21 1.474(6) .
C14 C15 1.518(6) .
C15 C20 1.377(7) .
C15 C16 1.397(7) .
C16 C17 1.384(7) .
C16 H16 0.9500 .
C17 C18 1.366(7) .
C17 H17 0.9500 .
C18 C19 1.387(8) .
C18 H18 0.9500 .
C19 C20 1.404(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.392(7) .
C21 C22 1.410(6) .
C22 C23 1.387(6) .
C22 H22 0.9500 .
C23 C24 1.387(7) .
C23 H23 0.9500 .
C24 C25 1.395(7) .
C24 H24 0.9500 .
C25 C26 1.406(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.370(7) .
C27 C32 1.405(6) .
C28 C29 1.388(7) .
C28 H28 0.9500 .
C29 C30 1.393(7) .
C29 H29 0.9500 .
C30 C31 1.398(7) .
C31 C32 1.403(6) .
C31 C12 1.496(7) 2_556
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O3 H3A 0.846(10) .
O3 H3B 0.826(10) .
O6' O6' 0.89(3) 2_557
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_4
C1 O1 C2 C3 4.3(7) . .
C1 O1 C2 C7 -175.6(5) . .
O1 C2 C3 C4 -178.9(4) . .
C7 C2 C3 C4 1.0(7) . .
C2 C3 C4 C5 1.3(7) . .
C3 C4 C5 C6 -3.2(7) . .
C3 C4 C5 C13 176.9(4) . .
C4 C5 C6 C7 3.0(6) . .
C13 C5 C6 C7 -177.1(4) . .
C5 C6 C7 C2 -0.9(7) . .
C5 C6 C7 C8 178.8(4) . .
O1 C2 C7 C6 178.7(4) . .
C3 C2 C7 C6 -1.2(7) . .
O1 C2 C7 C8 -1.0(6) . .
C3 C2 C7 C8 179.1(4) . .
C11 N1 C8 C7 80.6(6) . .
C9 N1 C8 C7 -94.7(6) . .
C6 C7 C8 N1 92.6(5) . .
C2 C7 C8 N1 -87.7(5) . .
C11 N1 C9 C10 1.2(7) . .
C8 N1 C9 C10 177.2(5) . .
N1 C9 C10 N2 -1.1(8) . .
C11 N2 C10 C9 0.5(7) . .
C12 N2 C10 C9 -179.7(6) . .
C10 N2 C11 N1 0.2(6) . .
C12 N2 C11 N1 -179.5(5) . .
C9 N1 C11 N2 -0.8(6) . .
C8 N1 C11 N2 -177.0(4) . .
C11 N2 C12 C31 149.7(5) . 2_556
C10 N2 C12 C31 -30.1(7) . 2_556
C4 C5 C13 C14 -52.5(7) . .
C6 C5 C13 C14 127.7(5) . .
C4 C5 C13 C27 130.6(5) . .
C6 C5 C13 C27 -49.3(6) . .
C5 C13 C14 C21 170.0(4) . .
C27 C13 C14 C21 -13.3(7) . .
C5 C13 C14 C15 -6.6(7) . .
C27 C13 C14 C15 170.1(4) . .
C13 C14 C15 C20 121.5(5) . .
C21 C14 C15 C20 -55.5(6) . .
C13 C14 C15 C16 -57.1(6) . .
C21 C14 C15 C16 125.9(4) . .
C20 C15 C16 C17 -1.1(7) . .
C14 C15 C16 C17 177.5(4) . .
C15 C16 C17 C18 1.3(7) . .
C16 C17 C18 C19 -1.2(7) . .
C17 C18 C19 C20 0.8(8) . .
C16 C15 C20 C19 0.8(7) . .
C14 C15 C20 C19 -177.8(4) . .
C18 C19 C20 C15 -0.6(7) . .
C13 C14 C21 C26 -39.4(7) . .
C15 C14 C21 C26 137.3(5) . .
C13 C14 C21 C22 142.5(5) . .
C15 C14 C21 C22 -40.7(6) . .
C26 C21 C22 C23 -1.8(7) . .
C14 C21 C22 C23 176.3(4) . .
C21 C22 C23 C24 -1.0(7) . .
C22 C23 C24 C25 3.0(8) . .
C23 C24 C25 C26 -2.2(8) . .
C22 C21 C26 C25 2.6(7) . .
C14 C21 C26 C25 -175.4(4) . .
C24 C25 C26 C21 -0.7(7) . .
C14 C13 C27 C28 -50.7(7) . .
C5 C13 C27 C28 126.2(5) . .
C14 C13 C27 C32 133.0(5) . .
C5 C13 C27 C32 -50.1(6) . .
C32 C27 C28 C29 0.2(7) . .
C13 C27 C28 C29 -176.1(4) . .
C27 C28 C29 C30 -0.3(7) . .
C33 O2 C30 C29 -15.9(7) . .
C33 O2 C30 C31 164.0(5) . .
C28 C29 C30 O2 179.4(4) . .
C28 C29 C30 C31 -0.5(7) . .
O2 C30 C31 C32 -178.6(4) . .
C29 C30 C31 C32 1.4(6) . .
O2 C30 C31 C12 -0.3(6) . 2_556
C29 C30 C31 C12 179.7(5) . 2_556
C30 C31 C32 C27 -1.5(7) . .
C12 C31 C32 C27 -179.8(4) 2_556 .
C28 C27 C32 C31 0.7(7) . .
C13 C27 C32 C31 177.1(4) . .
