#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:02:48 +0300 (Fri, 05 May 2023) $
#$Revision: 283160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568061.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_1568061
loop_
_publ_author_name
'Schuh, Tristan'
'Kataeva, Olga'
'Knölker, Hans-Joachim'
_publ_section_title
;
 μ-Oxo-bis[(octacosafluoro-meso-tetraphenylporphyrinato)iron(iii)]
 - synthesis, crystal structure, and catalytic activity in oxidation
 reactions.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              257
_journal_page_last               265
_journal_paper_doi               10.1039/d2sc06083c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H24 N2 O2, C1 H4 O1'
_chemical_formula_sum            'C29 H28 N2 O3'
_chemical_formula_weight         452.53
_chemical_melting_point_gt       573
_chemical_name_common            'Sorazolon E2'
_chemical_name_systematic
1,1',2,2'-Tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-27 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.0170(10)
_cell_angle_beta                 94.5960(10)
_cell_angle_gamma                107.7110(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7151(3)
_cell_length_b                   9.8582(3)
_cell_length_c                   14.9790(4)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.64
_cell_volume                     1135.83(6)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.638
_diffrn_source                   'microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.8621
_exptl_transmission_factor_min   0.6255
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0573
_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)+(0.0930P)²+0.4450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             5640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06083c2.cif
_cod_data_source_block           Kno-TS585
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature. The value '> 573 K' was changed to
'573' -- it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568061--1568062.cif.
;
_cod_database_code               1568061
_shelx_shelxl_version_number     2018/3
_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   0.959
_shelx_estimated_absorpt_t_max   0.989
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
C1 C 0.61647(15) 0.49287(15) 0.32092(9) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.75895(16) 0.61849(15) 0.36702(9) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.84663(16) 0.64890(16) 0.45885(10) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.79039(16) 0.55006(15) 0.50752(9) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.64686(16) 0.42318(15) 0.46116(9) 0.0225(3) Uani 1 1 d . . . . .
N6 N 0.56857(15) 0.30723(14) 0.49358(8) 0.0269(3) Uani 1 1 d . . . . .
H6 H 0.582(2) 0.319(2) 0.5577(15) 0.037(5) Uiso 1 1 d . . . . .
C7 C 0.43321(17) 0.20325(16) 0.42374(10) 0.0278(3) Uani 1 1 d . . . . .
C8 C 0.3195(2) 0.06811(18) 0.42337(11) 0.0378(4) Uani 1 1 d . . . . .
H8A H 0.325705 0.038104 0.477338 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1973(2) -0.0210(2) 0.34183(12) 0.0421(4) Uani 1 1 d . . . . .
H9A H 0.119375 -0.114000 0.339800 0.051 Uiso 1 1 calc R U . . .
C10 C 0.18611(19) 0.02326(18) 0.26234(11) 0.0355(3) Uani 1 1 d . . . . .
H10A H 0.100324 -0.039492 0.207672 0.043 Uiso 1 1 calc R U . . .
C11 C 0.29895(16) 0.15775(16) 0.26247(10) 0.0274(3) Uani 1 1 d . . . . .
H11A H 0.291053 0.187121 0.208329 0.033 Uiso 1 1 calc R U . . .
C12 C 0.42478(16) 0.24955(15) 0.34378(9) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.56158(15) 0.39175(14) 0.36876(9) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.52578(15) 0.46466(15) 0.22402(9) 0.0229(3) Uani 1 1 d . . . . .
C15 C 0.41135(16) 0.53396(15) 0.21363(9) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.30715(17) 0.49288(16) 0.12430(10) 0.0276(3) Uani 1 1 d . . . . .
C17 C 0.32600(17) 0.38772(16) 0.04081(9) 0.0273(3) Uani 1 1 d . . . . .
C18 C 0.44934(16) 0.32691(16) 0.05016(9) 0.0259(3) Uani 1 1 d . . . . .
N19 N 0.49684(16) 0.22702(15) -0.02079(9) 0.0321(3) Uani 1 1 d . . . . .
H19 H 0.461(3) 0.194(3) -0.0850(17) 0.052(6) Uiso 1 1 d . . . . .
C20 C 0.62262(19) 0.19632(18) 0.02093(10) 0.0325(3) Uani 1 1 d . . . . .
C21 C 0.7065(2) 0.1019(2) -0.02298(13) 0.0458(4) Uani 1 1 d . . . . .
H21A H 0.679746 0.046068 -0.090542 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8302(3) 0.0922(3) 0.03536(15) 0.0543(5) Uani 1 1 d . . . . .
H22A H 0.888858 0.027559 0.007186 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8719(2) 0.1746(3) 0.13452(14) 0.0490(4) Uani 1 1 d . . . . .
H23A H 0.959704 0.167195 0.172302 0.059 Uiso 1 1 calc R U . . .
C24 C 0.78637(19) 0.2671(2) 0.17846(11) 0.0361(3) Uani 1 1 d . . . . .
H24A H 0.814031 0.322314 0.246095 0.043 Uiso 1 1 calc R U . . .
C25 C 0.65860(17) 0.27763(16) 0.12141(10) 0.0277(3) Uani 1 1 d . . . . .
C26 C 0.54659(16) 0.36131(15) 0.14024(9) 0.0242(3) Uani 1 1 d . . . . .
O27 O 0.82274(15) 0.72025(13) 0.32247(8) 0.0401(3) Uani 1 1 d . . . . .
H27 H 0.759(3) 0.678(3) 0.2635(18) 0.059(6) Uiso 1 1 d . . . . .
C28 C 1.00229(19) 0.78705(19) 0.50233(12) 0.0389(4) Uani 1 1 d . . . . .
H28A H 1.001962 0.861387 0.472057 0.058 Uiso 1 1 calc R U . . .
H28B H 1.097585 0.755346 0.491464 0.058 Uiso 1 1 calc R U . . .
H28C H 1.008440 0.834166 0.571730 0.058 Uiso 1 1 calc R U . . .
C29 C 0.88090(18) 0.57574(18) 0.60500(10) 0.0310(3) Uani 1 1 d . . . . .
H29A H 0.887833 0.675269 0.651235 0.047 Uiso 1 1 calc R U . . .
H29B H 0.991968 0.574261 0.600426 0.047 Uiso 1 1 calc R U . . .
H29C H 0.821757 0.494381 0.626733 0.047 Uiso 1 1 calc R U . . .
O30 O 0.39749(13) 0.64440(12) 0.29547(7) 0.0308(2) Uani 1 1 d . . . . .
H30 H 0.416(3) 0.737(3) 0.2842(18) 0.062(7) Uiso 1 1 d . . . . .
C31 C 0.1740(2) 0.5605(2) 0.12084(12) 0.0378(3) Uani 1 1 d . . . . .
H31A H 0.162421 0.612291 0.186597 0.057 Uiso 1 1 calc R U . . .
H31B H 0.069688 0.478498 0.084803 0.057 Uiso 1 1 calc R U . . .
H31C H 0.203259 0.634461 0.088889 0.057 Uiso 1 1 calc R U . . .
C32 C 0.2196(2) 0.3407(2) -0.05636(11) 0.0384(4) Uani 1 1 d . . . . .
H32A H 0.232507 0.431294 -0.072977 0.058 Uiso 1 1 calc R U . . .
H32B H 0.104345 0.293063 -0.054062 0.058 Uiso 1 1 calc R U . . .
H32C H 0.252977 0.267239 -0.105158 0.058 Uiso 1 1 calc R U . . .
O33 O 0.50989(16) 0.89973(14) 0.24209(9) 0.0427(3) Uani 1 1 d . . . . .
H33 H 0.436(4) 0.956(3) 0.252(2) 0.091(10) Uiso 1 1 d . . . . .
C34 C 0.6643(2) 0.9968(2) 0.30509(13) 0.0450(4) Uani 1 1 d . . . . .
H34A H 0.697456 1.096779 0.298379 0.067 Uiso 1 1 calc R U . . .
H34B H 0.747531 0.949935 0.288266 0.067 Uiso 1 1 calc R U . . .
H34C H 0.653896 1.010371 0.371828 0.067 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'
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
C2 C1 C13 117.13(11) . . ?
C2 C1 C14 121.75(11) . . ?
C13 C1 C14 121.12(11) . . ?
O27 C2 C1 120.09(12) . . ?
O27 C2 C3 116.82(12) . . ?
C1 C2 C3 123.08(12) . . ?
C4 C3 C2 119.91(12) . . ?
C4 C3 C28 120.91(12) . . ?
C2 C3 C28 119.17(13) . . ?
C3 C4 C5 117.15(11) . . ?
C3 C4 C29 122.06(12) . . ?
C5 C4 C29 120.78(12) . . ?
N6 C5 C4 128.01(11) . . ?
N6 C5 C13 109.23(11) . . ?
C4 C5 C13 122.72(12) . . ?
C7 N6 C5 108.37(10) . . ?
C7 N6 H6 124.6(12) . . ?
C5 N6 H6 123.4(12) . . ?
N6 C7 C8 129.07(13) . . ?
N6 C7 C12 109.36(12) . . ?
C8 C7 C12 121.53(13) . . ?
C9 C8 C7 117.95(14) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 C10 121.40(14) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 120.81(14) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 119.00(13) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C11 C12 C7 119.30(12) . . ?
C11 C12 C13 134.35(12) . . ?
C7 C12 C13 106.35(11) . . ?
C1 C13 C5 119.97(11) . . ?
C1 C13 C12 133.35(11) . . ?
C5 C13 C12 106.68(11) . . ?
C15 C14 C26 117.40(11) . . ?
C15 C14 C1 121.49(12) . . ?
C26 C14 C1 121.04(11) . . ?
O30 C15 C14 117.89(11) . . ?
O30 C15 C16 119.56(12) . . ?
C14 C15 C16 122.52(13) . . ?
C17 C16 C15 119.87(12) . . ?
C17 C16 C31 120.69(12) . . ?
C15 C16 C31 119.42(13) . . ?
C18 C17 C16 117.40(12) . . ?
C18 C17 C32 120.38(13) . . ?
C16 C17 C32 122.21(13) . . ?
N19 C18 C17 128.71(12) . . ?
N19 C18 C26 108.76(12) . . ?
C17 C18 C26 122.52(13) . . ?
C20 N19 C18 109.10(11) . . ?
C20 N19 H19 123.8(14) . . ?
C18 N19 H19 126.8(14) . . ?
N19 C20 C21 128.71(14) . . ?
N19 C20 C25 109.23(13) . . ?
C21 C20 C25 122.06(14) . . ?
C22 C21 C20 117.35(16) . . ?
C22 C21 H21A 121.3 . . ?
C20 C21 H21A 121.3 . . ?
C21 C22 C23 121.94(17) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C24 C23 C22 120.63(16) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 118.80(15) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C24 C25 C20 119.18(14) . . ?
C24 C25 C26 134.55(13) . . ?
C20 C25 C26 106.25(12) . . ?
C14 C26 C18 119.97(12) . . ?
C14 C26 C25 133.32(12) . . ?
C18 C26 C25 106.66(11) . . ?
C2 O27 H27 104.5(15) . . ?
C3 C28 H28A 109.5 . . ?
C3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 O30 H30 108.8(15) . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 O33 H33 107.9(18) . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
C1 C2 1.3864(18) . ?
C1 C13 1.4024(17) . ?
C1 C14 1.4927(16) . ?
C2 O27 1.3846(16) . ?
C2 C3 1.4104(18) . ?
C3 C4 1.3966(19) . ?
C3 C28 1.5085(19) . ?
C4 C5 1.3979(18) . ?
C4 C29 1.5071(17) . ?
C5 N6 1.3958(16) . ?
C5 C13 1.4070(16) . ?
N6 C7 1.3800(18) . ?
N6 H6 0.92(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.4181(18) . ?
C8 C9 1.386(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.401(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.4031(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.4479(17) . ?
C14 C15 1.3944(18) . ?
C14 C26 1.4005(18) . ?
C15 O30 1.3917(16) . ?
C15 C16 1.4169(17) . ?
C16 C17 1.399(2) . ?
C16 C31 1.509(2) . ?
C17 C18 1.3989(19) . ?
C17 C32 1.5084(18) . ?
C18 N19 1.3809(19) . ?
C18 C26 1.4134(17) . ?
N19 C20 1.3781(19) . ?
N19 H19 0.90(2) . ?
C20 C21 1.388(2) . ?
C20 C25 1.4111(19) . ?
C21 C22 1.379(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.3990(19) . ?
C24 H24A 0.9500 . ?
C25 C26 1.4475(19) . ?
O27 H27 0.90(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 H30 0.95(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O33 C34 1.429(2) . ?
O33 H33 0.96(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
C13 C1 C2 O27 177.98(12) . . . . ?
C14 C1 C2 O27 -1.3(2) . . . . ?
C13 C1 C2 C3 -1.2(2) . . . . ?
C14 C1 C2 C3 179.48(12) . . . . ?
O27 C2 C3 C4 -179.27(13) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
O27 C2 C3 C28 -0.4(2) . . . . ?
C1 C2 C3 C28 178.86(14) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C28 C3 C4 C5 -178.77(13) . . . . ?
C2 C3 C4 C29 178.95(13) . . . . ?
C28 C3 C4 C29 0.1(2) . . . . ?
C3 C4 C5 N6 178.59(13) . . . . ?
C29 C4 C5 N6 -0.3(2) . . . . ?
C3 C4 C5 C13 1.1(2) . . . . ?
C29 C4 C5 C13 -177.72(12) . . . . ?
C4 C5 N6 C7 -178.53(13) . . . . ?
C13 C5 N6 C7 -0.79(15) . . . . ?
C5 N6 C7 C8 178.99(15) . . . . ?
C5 N6 C7 C12 1.36(16) . . . . ?
N6 C7 C8 C9 -177.11(16) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C7 -0.3(2) . . . . ?
C10 C11 C12 C13 178.97(15) . . . . ?
N6 C7 C12 C11 178.06(12) . . . . ?
C8 C7 C12 C11 0.2(2) . . . . ?
N6 C7 C12 C13 -1.37(15) . . . . ?
C8 C7 C12 C13 -179.22(14) . . . . ?
C2 C1 C13 C5 2.40(19) . . . . ?
C14 C1 C13 C5 -178.30(11) . . . . ?
C2 C1 C13 C12 -177.96(14) . . . . ?
C14 C1 C13 C12 1.3(2) . . . . ?
N6 C5 C13 C1 179.66(11) . . . . ?
C4 C5 C13 C1 -2.5(2) . . . . ?
N6 C5 C13 C12 -0.06(14) . . . . ?
C4 C5 C13 C12 177.82(12) . . . . ?
C11 C12 C13 C1 1.9(3) . . . . ?
C7 C12 C13 C1 -178.81(14) . . . . ?
C11 C12 C13 C5 -178.45(15) . . . . ?
C7 C12 C13 C5 0.87(14) . . . . ?
C2 C1 C14 C15 -84.73(17) . . . . ?
C13 C1 C14 C15 96.00(16) . . . . ?
C2 C1 C14 C26 98.51(16) . . . . ?
C13 C1 C14 C26 -80.76(16) . . . . ?
C26 C14 C15 O30 -175.81(11) . . . . ?
C1 C14 C15 O30 7.32(18) . . . . ?
C26 C14 C15 C16 6.03(19) . . . . ?
C1 C14 C15 C16 -170.84(12) . . . . ?
O30 C15 C16 C17 176.75(12) . . . . ?
C14 C15 C16 C17 -5.1(2) . . . . ?
O30 C15 C16 C31 -4.8(2) . . . . ?
C14 C15 C16 C31 173.37(13) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C31 C16 C17 C18 -178.31(13) . . . . ?
C15 C16 C17 C32 -179.48(13) . . . . ?
C31 C16 C17 C32 2.0(2) . . . . ?
C16 C17 C18 N19 -177.20(13) . . . . ?
C32 C17 C18 N19 2.5(2) . . . . ?
C16 C17 C18 C26 3.6(2) . . . . ?
C32 C17 C18 C26 -176.71(13) . . . . ?
C17 C18 N19 C20 -179.48(14) . . . . ?
C26 C18 N19 C20 -0.22(16) . . . . ?
C18 N19 C20 C21 179.66(17) . . . . ?
C18 N19 C20 C25 0.02(17) . . . . ?
N19 C20 C21 C22 179.13(18) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C20 -1.2(2) . . . . ?
C23 C24 C25 C26 -178.91(17) . . . . ?
N19 C20 C25 C24 -178.16(14) . . . . ?
C21 C20 C25 C24 2.2(2) . . . . ?
N19 C20 C25 C26 0.18(17) . . . . ?
C21 C20 C25 C26 -179.49(15) . . . . ?
C15 C14 C26 C18 -2.16(19) . . . . ?
C1 C14 C26 C18 174.72(11) . . . . ?
C15 C14 C26 C25 174.80(14) . . . . ?
C1 C14 C26 C25 -8.3(2) . . . . ?
N19 C18 C26 C14 178.02(12) . . . . ?
C17 C18 C26 C14 -2.7(2) . . . . ?
N19 C18 C26 C25 0.33(15) . . . . ?
C17 C18 C26 C25 179.64(13) . . . . ?
C24 C25 C26 C14 0.4(3) . . . . ?
C20 C25 C26 C14 -177.56(14) . . . . ?
C24 C25 C26 C18 177.65(16) . . . . ?
C20 C25 C26 C18 -0.31(15) . . . . ?
