#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:42:34 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557380.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_1557380
loop_
_publ_author_name
'Kim, Inwon'
'Im, Honggu'
'Lee, Hyeonyeong'
'Hong, Sungwoo'
_publ_section_title
;
 N-Heterocyclic carbene-catalyzed deaminative cross-coupling of aldehydes
 with Katritzky pyridinium salts
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              3192
_journal_page_last               3197
_journal_paper_doi               10.1039/D0SC00225A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C60 H56 B2 F8 N2 O8'
_chemical_formula_weight         1106.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5252(9)
_cell_length_b                   16.8071(12)
_cell_length_c                   12.9207(11)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.92
_cell_volume                     2719.7(4)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64121
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_min         2.892
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EA/DCM/Et2O'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 2343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         13233
_refine_ls_number_restraints     1756
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1415P)²+3.5411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2992
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.878
_reflns_Friedel_fraction_max     0.803
_reflns_number_gt                7960
_reflns_number_total             13233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00225a2.cif
_cod_data_source_block           A19136O_007
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 1557380--1557383.cif.

 Adding full bibliography for 1557380--1557383.cif.
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               1557380
_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   0.980
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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
N1A N 0.7869(2) -0.0303(2) 0.3860(3) 0.0287(11) Uani 1 1 d G U . . .
C2A C 0.8404(3) -0.0181(2) 0.4796(3) 0.0278(12) Uani 1 1 d G U . A .
C3A C 0.9347(3) -0.0588(3) 0.5013(3) 0.0306(13) Uani 1 1 d G U . A .
H3A H 0.971249 -0.050420 0.565236 0.037 Uiso 1 1 calc R U . . .
C4A C 0.9755(3) -0.1118(3) 0.4293(3) 0.0312(13) Uani 1 1 d G U . A .
C5A C 0.9220(3) -0.1241(2) 0.3357(3) 0.0317(13) Uani 1 1 d G U . A .
H5A H 0.949872 -0.160296 0.286493 0.038 Uiso 1 1 calc R U . . .
C6A C 0.8277(3) -0.0833(3) 0.3140(2) 0.0324(13) Uani 1 1 d G U . A .
C7A C 1.0778(3) -0.1557(3) 0.4547(4) 0.0401(15) Uani 1 1 d G U . . .
C8A C 1.1570(5) -0.1171(3) 0.5120(5) 0.068(2) Uani 1 1 d G U . A .
H8A H 1.145897 -0.064110 0.535296 0.081 Uiso 1 1 calc R U . . .
C9A C 1.2523(4) -0.1559(4) 0.5353(5) 0.082(3) Uani 1 1 d G U . A .
H9A H 1.306356 -0.129508 0.574468 0.099 Uiso 1 1 calc R U . . .
C10A C 1.2684(4) -0.2334(4) 0.5012(6) 0.078(3) Uani 1 1 d G U . A .
H10A H 1.333593 -0.259911 0.517141 0.094 Uiso 1 1 calc R U . . .
C11A C 1.1893(5) -0.2720(3) 0.4439(6) 0.072(2) Uani 1 1 d G U . A .
H11A H 1.200374 -0.324919 0.420641 0.087 Uiso 1 1 calc R U . . .
C12A C 1.0940(4) -0.2331(3) 0.4206(5) 0.055(2) Uani 1 1 d G U . A .
H12A H 1.039915 -0.259523 0.381467 0.066 Uiso 1 1 calc R U . . .
C13A C 0.7990(4) 0.0359(3) 0.5580(3) 0.0317(13) Uani 1 1 d G U . . .
C14A C 0.7192(4) 0.0111(2) 0.6244(4) 0.0398(16) Uani 1 1 d G U . A .
H14A H 0.686281 -0.039315 0.614801 0.048 Uiso 1 1 calc R U . . .
C15A C 0.6874(5) 0.0602(3) 0.7050(4) 0.057(2) Uani 1 1 d G U . A .
H15A H 0.632875 0.043325 0.750338 0.069 Uiso 1 1 calc R U . . .
C16A C 0.7355(5) 0.1340(3) 0.7191(5) 0.068(2) Uani 1 1 d G U . A .
H16A H 0.713853 0.167580 0.774080 0.082 Uiso 1 1 calc R U . . .
C17A C 0.8154(5) 0.1588(3) 0.6526(5) 0.065(2) Uani 1 1 d G U . A .
H17A H 0.848237 0.209196 0.662284 0.078 Uiso 1 1 calc R U . . .
C18A C 0.8471(4) 0.1097(3) 0.5721(4) 0.0483(18) Uani 1 1 d G U . A .
H18A H 0.901645 0.126557 0.526746 0.058 Uiso 1 1 calc R U . . .
C19A C 0.7772(5) -0.0941(4) 0.2114(3) 0.0454(17) Uani 1 1 d G U . . .
C20A C 0.6940(5) -0.1476(4) 0.1954(4) 0.054(2) Uani 1 1 d G U . A .
H20A H 0.663137 -0.174102 0.252619 0.065 Uiso 1 1 calc R U . . .
C21A C 0.6560(5) -0.1623(4) 0.0957(5) 0.072(3) Uani 1 1 d G U . A .
H21A H 0.599105 -0.198921 0.084722 0.087 Uiso 1 1 calc R U . . .
C22A C 0.7011(7) -0.1235(5) 0.0119(4) 0.091(3) Uani 1 1 d G U . A .
H22A H 0.675115 -0.133614 -0.056233 0.109 Uiso 1 1 calc R U . . .
C23A C 0.7843(7) -0.0700(5) 0.0279(4) 0.097(3) Uani 1 1 d G U . A .
H23A H 0.815156 -0.043489 -0.029292 0.116 Uiso 1 1 calc R U . . .
C24A C 0.8223(5) -0.0553(4) 0.1277(4) 0.075(3) Uani 1 1 d G U . A .
H24A H 0.879189 -0.018669 0.138605 0.090 Uiso 1 1 calc R U . . .
C25A C 0.699(3) 0.017(4) 0.368(5) 0.043(3) Uani 0.141(7) 1 d D U P A 1
H25A H 0.715010 0.058020 0.422457 0.051 Uiso 0.141(7) 1 calc R U P A 1
C26A C 0.698(5) 0.074(3) 0.275(4) 0.050(4) Uani 0.141(7) 1 d D U P A 1
H26A H 0.765532 0.068196 0.236889 0.061 Uiso 0.141(7) 1 calc R U P A 1
H26B H 0.637985 0.060896 0.228112 0.061 Uiso 0.141(7) 1 calc R U P A 1
C27A C 0.687(7) 0.158(3) 0.314(4) 0.060(4) Uani 0.141(7) 1 d D U P A 1
H27A H 0.760728 0.177528 0.302440 0.072 Uiso 0.141(7) 1 calc R U P A 1
H27B H 0.644883 0.181246 0.256118 0.072 Uiso 0.141(7) 1 calc R U P A 1
C28A C 0.655(4) 0.209(2) 0.400(3) 0.075(4) Uani 0.141(7) 1 d D U P A 1
O29A O 0.720(5) 0.221(4) 0.475(4) 0.105(9) Uani 0.141(7) 1 d D U P A 1
O30A O 0.570(4) 0.254(3) 0.410(4) 0.084(4) Uani 0.141(7) 1 d D U P A 1
C31A C 0.581(8) 0.279(5) 0.517(4) 0.107(9) Uani 0.141(7) 1 d D U P A 1
H31A H 0.520766 0.313428 0.534903 0.161 Uiso 0.141(7) 1 calc R U P A 1
H31B H 0.580677 0.231858 0.562348 0.161 Uiso 0.141(7) 1 calc R U P A 1
H31C H 0.647960 0.307904 0.527153 0.161 Uiso 0.141(7) 1 calc R U P A 1
C32A C 0.595(3) -0.013(2) 0.414(4) 0.051(3) Uani 0.141(7) 1 d D U P A 1
O33A O 0.533(3) 0.038(3) 0.449(4) 0.063(9) Uani 0.141(7) 1 d D U P A 1
O34A O 0.586(5) -0.089(3) 0.412(5) 0.057(4) Uani 0.141(7) 1 d D U P A 1
C35A C 0.494(5) -0.134(3) 0.451(7) 0.065(8) Uani 0.141(7) 1 d D U P A 1
H35A H 0.506632 -0.190682 0.440899 0.097 Uiso 0.141(7) 1 calc R U P A 1
H35B H 0.485275 -0.122528 0.524597 0.097 Uiso 0.141(7) 1 calc R U P A 1
H35C H 0.429553 -0.117696 0.412573 0.097 Uiso 0.141(7) 1 calc R U P A 1
C25C C 0.6901(6) 0.0208(6) 0.3635(9) 0.0341(16) Uani 0.859(7) 1 d D U P A 2
H25C H 0.671001 0.043038 0.432599 0.041 Uiso 0.859(7) 1 calc R U P A 2
C26C C 0.7209(8) 0.0940(6) 0.3001(10) 0.054(2) Uani 0.859(7) 1 d D U P A 2
H26C H 0.783281 0.119544 0.334409 0.065 Uiso 0.859(7) 1 calc R U P A 2
H26D H 0.744103 0.075803 0.231124 0.065 Uiso 0.859(7) 1 calc R U P A 2
C27C C 0.6362(10) 0.1559(7) 0.2848(9) 0.060(2) Uani 0.859(7) 1 d D U P A 2
H27C H 0.668544 0.202071 0.249348 0.072 Uiso 0.859(7) 1 calc R U P A 2
H27D H 0.580652 0.133844 0.237750 0.072 Uiso 0.859(7) 1 calc R U P A 2
C28C C 0.5832(9) 0.1852(6) 0.3799(8) 0.064(2) Uani 0.859(7) 1 d D U P A 2
O29C O 0.6130(11) 0.1725(7) 0.4660(8) 0.115(4) Uani 0.859(7) 1 d D U P A 2
O30C O 0.5085(7) 0.2357(5) 0.3594(6) 0.075(2) Uani 0.859(7) 1 d D U P A 2
C31C C 0.4524(15) 0.2729(10) 0.4405(11) 0.107(5) Uani 0.859(7) 1 d D U P A 2
H31D H 0.398806 0.309201 0.411094 0.160 Uiso 0.859(7) 1 calc R U P A 2
H31E H 0.416935 0.232298 0.482222 0.160 Uiso 0.859(7) 1 calc R U P A 2
H31F H 0.502634 0.302924 0.484207 0.160 Uiso 0.859(7) 1 calc R U P A 2
C32C C 0.5941(7) -0.0273(5) 0.3320(8) 0.052(2) Uani 0.859(7) 1 d D U P A 2
O33C O 0.5343(6) -0.0076(6) 0.2640(8) 0.083(3) Uani 0.859(7) 1 d D U P A 2
O34C O 0.5810(9) -0.0891(6) 0.3932(9) 0.062(2) Uani 0.859(7) 1 d D U P A 2
C35C C 0.4837(11) -0.1371(8) 0.3770(15) 0.093(4) Uani 0.859(7) 1 d D U P A 2
H35L H 0.483037 -0.181086 0.426835 0.139 Uiso 0.859(7) 1 calc R U P A 2
H35M H 0.420627 -0.103605 0.386975 0.139 Uiso 0.859(7) 1 calc R U P A 2
H35N H 0.482685 -0.158563 0.306487 0.139 Uiso 0.859(7) 1 calc R U P A 2
B36A B 1.0065(7) 0.1388(5) 0.2490(7) 0.0513(19) Uani 1 1 d D U . . .
F1E F 0.9800(16) 0.0723(9) 0.3077(13) 0.063(4) Uani 0.482(13) 1 d D U P B 1
F2E F 0.9975(11) 0.1187(10) 0.1416(8) 0.076(4) Uani 0.482(13) 1 d D U P B 1
F3E F 0.9420(12) 0.2023(7) 0.2670(17) 0.079(4) Uani 0.482(13) 1 d D U P B 1
F4E F 1.1155(11) 0.154(2) 0.268(2) 0.056(5) Uani 0.482(13) 1 d D U P B 1
F5E F 0.972(2) 0.0673(11) 0.2636(19) 0.060(5) Uani 0.382(14) 1 d D U P B 2
F6E F 0.9570(19) 0.1824(14) 0.1813(18) 0.092(5) Uani 0.382(14) 1 d D U P B 2
F7E F 0.9782(13) 0.1827(10) 0.3517(14) 0.064(4) Uani 0.382(14) 1 d D U P B 2
F8E F 1.1140(17) 0.145(3) 0.246(3) 0.061(6) Uani 0.382(14) 1 d D U P B 2
F9E F 0.978(3) 0.133(3) 0.358(3) 0.070(6) Uani 0.145(12) 1 d D U P B 3
F10E F 0.981(3) 0.072(2) 0.199(4) 0.064(6) Uani 0.145(12) 1 d D U P B 3
F11E F 0.924(4) 0.198(3) 0.216(4) 0.067(6) Uani 0.145(12) 1 d D U P B 3
F12E F 1.100(4) 0.165(4) 0.238(5) 0.065(6) Uani 0.145(12) 1 d D U P B 3
N1B N 0.1878(2) 0.5299(2) 0.6202(2) 0.0248(10) Uani 1 1 d G U . . .
C2B C 0.1523(3) 0.5810(2) 0.6970(2) 0.0260(12) Uani 1 1 d G U . C .
C3B C 0.0603(3) 0.6258(2) 0.6808(3) 0.0300(13) Uani 1 1 d G U . C .
H3B H 0.036012 0.660704 0.733368 0.036 Uiso 1 1 calc R U . . .
C4B C 0.0039(3) 0.6197(2) 0.5878(3) 0.0284(12) Uani 1 1 d G U . C .
C5B C 0.0395(3) 0.5687(2) 0.5109(3) 0.0279(12) Uani 1 1 d G U . C .
H5B H 0.000964 0.564451 0.447305 0.033 Uiso 1 1 calc R U . . .
C6B C 0.1314(3) 0.5238(2) 0.5271(2) 0.0247(11) Uani 1 1 d G U . C .
C7B C -0.0917(3) 0.6717(3) 0.5699(4) 0.0344(14) Uani 1 1 d G U . . .
C8B C -0.1031(4) 0.7408(3) 0.6279(4) 0.0468(17) Uani 1 1 d G U . C .
H8B H -0.049536 0.755386 0.677060 0.056 Uiso 1 1 calc R U . . .
C9B C -0.1929(4) 0.7884(2) 0.6140(4) 0.0544(19) Uani 1 1 d G U . C .
H9B H -0.200623 0.835622 0.653644 0.065 Uiso 1 1 calc R U . . .
C10B C -0.2712(4) 0.7671(3) 0.5420(5) 0.058(2) Uani 1 1 d G U . C .
H10B H -0.332577 0.799626 0.532528 0.069 Uiso 1 1 calc R U . . .
C11B C -0.2599(4) 0.6980(3) 0.4840(4) 0.0557(19) Uani 1 1 d G U . C .
H11B H -0.313442 0.683395 0.434825 0.067 Uiso 1 1 calc R U . . .
C12B C -0.1701(4) 0.6503(3) 0.4979(4) 0.0488(17) Uani 1 1 d G U . C .
H12B H -0.162355 0.603158 0.458240 0.059 Uiso 1 1 calc R U . . .
C13B C 0.2087(4) 0.5861(3) 0.7975(3) 0.0331(13) Uani 1 1 d G U . . .
C14B C 0.1795(4) 0.5371(3) 0.8790(4) 0.0480(18) Uani 1 1 d G U . C .
H14B H 0.127156 0.496919 0.868324 0.058 Uiso 1 1 calc R U . . .
C15B C 0.2268(5) 0.5469(3) 0.9761(3) 0.063(2) Uani 1 1 d G U . C .
H15B H 0.206752 0.513458 1.031812 0.075 Uiso 1 1 calc R U . . .
C16B C 0.3033(5) 0.6058(4) 0.9917(3) 0.060(2) Uani 1 1 d G U . C .
H16B H 0.335609 0.612489 1.058099 0.072 Uiso 1 1 calc R U . . .
C17B C 0.3326(4) 0.6548(3) 0.9102(4) 0.055(2) Uani 1 1 d G U . C .
H17B H 0.384874 0.694981 0.920899 0.066 Uiso 1 1 calc R U . . .
C18B C 0.2853(4) 0.6450(3) 0.8131(3) 0.0392(16) Uani 1 1 d G U . C .
H18B H 0.305280 0.678442 0.757409 0.047 Uiso 1 1 calc R U . . .
C19B C 0.1704(3) 0.4726(3) 0.4446(3) 0.0263(12) Uani 1 1 d G U . . .
C20B C 0.1159(4) 0.4022(3) 0.4241(4) 0.0450(17) Uani 1 1 d G U . C .
H20B H 0.060563 0.385291 0.468498 0.054 Uiso 1 1 calc R U . . .
C21B C 0.1424(5) 0.3566(3) 0.3384(4) 0.059(2) Uani 1 1 d G U . C .
H21B H 0.105167 0.308487 0.324355 0.071 Uiso 1 1 calc R U . . .
C22B C 0.2234(5) 0.3814(3) 0.2734(4) 0.058(2) Uani 1 1 d G U . C .
H22B H 0.241520 0.350209 0.214879 0.070 Uiso 1 1 calc R U . . .
C23B C 0.2779(4) 0.4518(3) 0.2940(3) 0.0457(17) Uani 1 1 d G U . C .
H23B H 0.333271 0.468735 0.249545 0.055 Uiso 1 1 calc R U . . .
C24B C 0.2514(3) 0.4974(2) 0.3796(3) 0.0329(14) Uani 1 1 d G U . C .
H24B H 0.288669 0.545541 0.393687 0.040 Uiso 1 1 calc R U . . .
C25B C 0.2837(15) 0.4787(11) 0.6389(17) 0.0279(19) Uani 0.707(7) 1 d D U P C 1
H25B H 0.298811 0.486692 0.714362 0.034 Uiso 0.707(7) 1 calc R U P C 1
C26B C 0.2666(8) 0.3910(5) 0.6313(8) 0.0342(17) Uani 0.707(7) 1 d D U P C 1
H26E H 0.294295 0.372381 0.564151 0.041 Uiso 0.707(7) 1 calc R U P C 1
H26F H 0.188811 0.380446 0.631358 0.041 Uiso 0.707(7) 1 calc R U P C 1
C27B C 0.3189(8) 0.3420(7) 0.7174(9) 0.041(2) Uani 0.707(7) 1 d D U P C 1
H27E H 0.281731 0.352447 0.783121 0.049 Uiso 0.707(7) 1 calc R U P C 1
H27F H 0.310685 0.284741 0.701078 0.049 Uiso 0.707(7) 1 calc R U P C 1
C28B C 0.4341(8) 0.3604(6) 0.7313(8) 0.046(2) Uani 0.707(7) 1 d D U P C 1
O29B O 0.4706(7) 0.4180(5) 0.7802(6) 0.054(2) Uani 0.707(7) 1 d D U P C 1
O30B O 0.4934(11) 0.3072(8) 0.6777(9) 0.067(3) Uani 0.707(7) 1 d D U P C 1
C31B C 0.6089(15) 0.3273(15) 0.6685(16) 0.087(6) Uani 0.707(7) 1 d D U P C 1
H31G H 0.644861 0.285666 0.628806 0.130 Uiso 0.707(7) 1 calc R U P C 1
H31H H 0.616269 0.378407 0.632843 0.130 Uiso 0.707(7) 1 calc R U P C 1
H31I H 0.641474 0.330900 0.737701 0.130 Uiso 0.707(7) 1 calc R U P C 1
C32B C 0.3842(7) 0.5105(6) 0.5888(8) 0.0351(18) Uani 0.707(7) 1 d D U P C 1
O33B O 0.4502(6) 0.4675(5) 0.5515(6) 0.0446(18) Uani 0.707(7) 1 d . U P C 1
O34B O 0.3885(17) 0.5900(11) 0.5866(11) 0.038(3) Uani 0.707(7) 1 d . U P C 1
C35B C 0.4908(15) 0.6230(11) 0.5528(14) 0.058(4) Uani 0.707(7) 1 d . U P C 1
H35D H 0.487161 0.681210 0.553428 0.087 Uiso 0.707(7) 1 calc R U P C 1
H35E H 0.548001 0.605203 0.599933 0.087 Uiso 0.707(7) 1 calc R U P C 1
H35F H 0.505651 0.604502 0.482515 0.087 Uiso 0.707(7) 1 calc R U P C 1
C25D C 0.283(4) 0.481(3) 0.643(4) 0.030(3) Uani 0.293(7) 1 d D U P C 2
H25D H 0.298195 0.458028 0.573856 0.036 Uiso 0.293(7) 1 calc R U P C 2
C26D C 0.262(2) 0.4087(13) 0.7058(19) 0.037(3) Uani 0.293(7) 1 d D U P C 2
H26G H 0.184125 0.402750 0.714765 0.045 Uiso 0.293(7) 1 calc R U P C 2
H26H H 0.295088 0.415369 0.775292 0.045 Uiso 0.293(7) 1 calc R U P C 2
C27D C 0.306(2) 0.3328(14) 0.656(2) 0.049(3) Uani 0.293(7) 1 d D U P C 2
H27G H 0.290984 0.286067 0.700617 0.059 Uiso 0.293(7) 1 calc R U P C 2
H27H H 0.272516 0.324018 0.587507 0.059 Uiso 0.293(7) 1 calc R U P C 2
C28D C 0.425(2) 0.3450(13) 0.647(2) 0.064(3) Uani 0.293(7) 1 d D U P C 2
O29D O 0.458(2) 0.3775(15) 0.5653(19) 0.077(5) Uani 0.293(7) 1 d D U P C 2
O30D O 0.502(3) 0.321(2) 0.713(2) 0.069(4) Uani 0.293(7) 1 d D U P C 2
C31D C 0.613(3) 0.350(3) 0.707(4) 0.080(8) Uani 0.293(7) 1 d D U P C 2
H31J H 0.655939 0.325297 0.761600 0.119 Uiso 0.293(7) 1 calc R U P C 2
H31K H 0.642169 0.335972 0.639066 0.119 Uiso 0.293(7) 1 calc R U P C 2
H31L H 0.613819 0.407933 0.715002 0.119 Uiso 0.293(7) 1 calc R U P C 2
C32D C 0.3836(17) 0.5254(14) 0.6665(19) 0.032(3) Uani 0.293(7) 1 d D U P C 2
O33D O 0.4485(15) 0.5036(11) 0.7279(15) 0.047(4) Uani 0.293(7) 1 d . U P C 2
O34D O 0.393(4) 0.584(3) 0.609(3) 0.036(4) Uani 0.293(7) 1 d . U P C 2
C35D C 0.490(4) 0.635(3) 0.598(3) 0.049(7) Uani 0.293(7) 1 d . U P C 2
H35G H 0.477076 0.686446 0.630183 0.073 Uiso 0.293(7) 1 calc R U P C 2
H35H H 0.504852 0.642073 0.524324 0.073 Uiso 0.293(7) 1 calc R U P C 2
H35I H 0.551100 0.608835 0.631999 0.073 Uiso 0.293(7) 1 calc R U P C 2
B36B B -0.0202(8) 0.3563(6) 0.7439(8) 0.0460(18) Uani 1 1 d . U . . .
F1F F -0.0063(19) 0.4364(10) 0.7086(16) 0.052(4) Uani 0.48(3) 1 d D U P D 1
F2F F 0.000(2) 0.3067(12) 0.6592(18) 0.061(4) Uani 0.48(3) 1 d D U P D 1
F3F F 0.0690(13) 0.3382(15) 0.8094(12) 0.072(4) Uani 0.48(3) 1 d D U P D 1
F4F F -0.1166(16) 0.3438(18) 0.7779(19) 0.053(5) Uani 0.48(3) 1 d D U P D 1
F5F F 0.006(2) 0.4339(14) 0.744(3) 0.059(5) Uani 0.36(3) 1 d D U P D 2
F6F F -0.013(2) 0.3292(17) 0.6393(16) 0.053(5) Uani 0.36(3) 1 d D U P D 2
F7F F 0.039(2) 0.3044(16) 0.7965(16) 0.066(5) Uani 0.36(3) 1 d D U P D 2
F8F F -0.134(2) 0.349(2) 0.752(2) 0.049(5) Uani 0.36(3) 1 d D U P D 2
F9F F 0.000(6) 0.417(4) 0.676(5) 0.055(6) Uani 0.114(10) 1 d . U P D 3
F10F F 0.027(4) 0.299(3) 0.709(5) 0.056(6) Uani 0.114(10) 1 d . U P D 3
F11F F -0.004(4) 0.368(3) 0.869(4) 0.057(5) Uani 0.114(10) 1 d . U P D 3
F12F F -0.100(6) 0.334(5) 0.806(5) 0.050(5) Uani 0.114(10) 1 d . U P D 3
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
C25A N1A C2A 116(3) . . ?
C25A N1A C6A 124(3) . . ?
C2A N1A C6A 120.0 . . ?
C2A N1A C25C 117.3(5) . . ?
C6A N1A C25C 122.5(5) . . ?
C3A C2A N1A 120.0 . . ?
C3A C2A C13A 118.4(3) . . ?
N1A C2A C13A 121.6(3) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C7A 120.9(3) . . ?
C3A C4A C7A 119.1(3) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A N1A 120.0 . . ?
C5A C6A C19A 118.3(4) . . ?
N1A C6A C19A 121.6(4) . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C4A 119.0(4) . . ?
C12A C7A C4A 121.0(4) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A C2A 120.6(3) . . ?
C18A C13A C2A 119.2(3) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A C6A 121.7(4) . . ?
C24A C19A C6A 118.0(4) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
N1A C25A C32A 115(3) . . ?
N1A C25A C26A 119(3) . . ?
C32A C25A C26A 121.1(16) . . ?
N1A C25A H25A 97.0 . . ?
C32A C25A H25A 97.0 . . ?
C26A C25A H25A 97.0 . . ?
C27A C26A C25A 109(5) . . ?
C27A C26A H26A 109.9 . . ?
C25A C26A H26A 109.9 . . ?
C27A C26A H26B 109.9 . . ?
C25A C26A H26B 109.9 . . ?
H26A C26A H26B 108.3 . . ?
C28A C27A C26A 146(4) . . ?
C28A C27A H27A 100.4 . . ?
C26A C27A H27A 100.4 . . ?
C28A C27A H27B 100.4 . . ?
C26A C27A H27B 100.4 . . ?
H27A C27A H27B 104.3 . . ?
O29A C28A O30A 111(4) . . ?
O29A C28A C27A 119(5) . . ?
O30A C28A C27A 130(5) . . ?
C28A O30A C31A 101(3) . . ?
O30A C31A H31A 109.5 . . ?
O30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
O30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
O33A C32A O34A 129(3) . . ?
O33A C32A C25A 117(2) . . ?
O34A C32A C25A 114(2) . . ?
C32A O34A C35A 125(3) . . ?
O34A C35A H35A 109.5 . . ?
O34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
O34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C32C C25C N1A 112.6(7) . . ?
C32C C25C C26C 119.7(7) . . ?
N1A C25C C26C 110.7(7) . . ?
C32C C25C H25C 104.0 . . ?
N1A C25C H25C 104.0 . . ?
C26C C25C H25C 104.0 . . ?
C27C C26C C25C 116.5(9) . . ?
C27C C26C H26C 108.2 . . ?
C25C C26C H26C 108.2 . . ?
C27C C26C H26D 108.2 . . ?
C25C C26C H26D 108.2 . . ?
H26C C26C H26D 107.3 . . ?
C28C C27C C26C 116.4(10) . . ?
C28C C27C H27C 108.2 . . ?
C26C C27C H27C 108.2 . . ?
C28C C27C H27D 108.2 . . ?
C26C C27C H27D 108.2 . . ?
H27C C27C H27D 107.4 . . ?
O29C C28C O30C 122.0(10) . . ?
O29C C28C C27C 125.1(10) . . ?
O30C C28C C27C 112.3(9) . . ?
C28C O30C C31C 120.4(9) . . ?
O30C C31C H31D 109.5 . . ?
O30C C31C H31E 109.5 . . ?
H31D C31C H31E 109.5 . . ?
O30C C31C H31F 109.5 . . ?
H31D C31C H31F 109.5 . . ?
H31E C31C H31F 109.5 . . ?
O33C C32C O34C 125.4(9) . . ?
O33C C32C C25C 122.9(8) . . ?
O34C C32C C25C 111.5(8) . . ?
C32C O34C C35C 117.1(11) . . ?
O34C C35C H35L 109.5 . . ?
O34C C35C H35M 109.5 . . ?
H35L C35C H35M 109.5 . . ?
O34C C35C H35N 109.5 . . ?
H35L C35C H35N 109.5 . . ?
H35M C35C H35N 109.5 . . ?
F6E B36A F5E 117.9(17) . . ?
F12E B36A F10E 117(3) . . ?
F6E B36A F8E 114(2) . . ?
F5E B36A F8E 114(2) . . ?
F3E B36A F1E 112.9(13) . . ?
F3E B36A F4E 114.0(15) . . ?
F1E B36A F4E 106.6(15) . . ?
F3E B36A F2E 108.2(12) . . ?
F1E B36A F2E 108.8(11) . . ?
F4E B36A F2E 106.0(13) . . ?
F12E B36A F9E 112(3) . . ?
F10E B36A F9E 111(3) . . ?
F12E B36A F11E 112(3) . . ?
F10E B36A F11E 105(3) . . ?
F9E B36A F11E 98(2) . . ?
F6E B36A F7E 101.2(15) . . ?
F5E B36A F7E 103.5(13) . . ?
F8E B36A F7E 102.7(18) . . ?
C2B N1B C6B 120.0 . . ?
C2B N1B C25D 118(2) . . ?
C6B N1B C25D 122(2) . . ?
C2B N1B C25B 120.3(9) . . ?
C6B N1B C25B 119.6(9) . . ?
C3B C2B N1B 120.0 . . ?
C3B C2B C13B 119.2(3) . . ?
N1B C2B C13B 120.8(3) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C7B 119.1(3) . . ?
C5B C4B C7B 120.9(3) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B N1B 120.0 . . ?
C5B C6B C19B 119.6(3) . . ?
N1B C6B C19B 120.3(3) . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B C4B 119.4(3) . . ?
C12B C7B C4B 120.5(3) . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B C2B 120.3(3) . . ?
C18B C13B C2B 119.5(3) . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B C6B 118.2(3) . . ?
C24B C19B C6B 121.3(3) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C26B C25B N1B 116.4(11) . . ?
C26B C25B C32B 116.0(17) . . ?
N1B C25B C32B 113.4(10) . . ?
C26B C25B H25B 102.8 . . ?
N1B C25B H25B 102.8 . . ?
C32B C25B H25B 102.8 . . ?
C25B C26B C27B 115.2(11) . . ?
C25B C26B H26E 108.5 . . ?
C27B C26B H26E 108.5 . . ?
C25B C26B H26F 108.5 . . ?
C27B C26B H26F 108.5 . . ?
H26E C26B H26F 107.5 . . ?
C28B C27B C26B 112.5(8) . . ?
C28B C27B H27E 109.1 . . ?
C26B C27B H27E 109.1 . . ?
C28B C27B H27F 109.1 . . ?
C26B C27B H27F 109.1 . . ?
H27E C27B H27F 107.8 . . ?
O29B C28B O30B 124.9(12) . . ?
O29B C28B C27B 125.2(10) . . ?
O30B C28B C27B 109.8(11) . . ?
C28B O30B C31B 115.4(14) . . ?
O30B C31B H31G 109.5 . . ?
O30B C31B H31H 109.5 . . ?
H31G C31B H31H 109.5 . . ?
O30B C31B H31I 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
O33B C32B O34B 124.3(12) . . ?
O33B C32B C25B 122.4(12) . . ?
O34B C32B C25B 113.2(14) . . ?
C32B O34B C35B 114.8(17) . . ?
O34B C35B H35D 109.5 . . ?
O34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
O34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N1B C25D C26D 115(3) . . ?
N1B C25D C32D 116(3) . . ?
C26D C25D C32D 117(3) . . ?
N1B C25D H25D 101.6 . . ?
C26D C25D H25D 101.6 . . ?
C32D C25D H25D 101.6 . . ?
C25D C26D C27D 113(3) . . ?
C25D C26D H26G 109.0 . . ?
C27D C26D H26G 109.0 . . ?
C25D C26D H26H 109.0 . . ?
C27D C26D H26H 109.0 . . ?
H26G C26D H26H 107.8 . . ?
C28D C27D C26D 106.4(18) . . ?
C28D C27D H27G 110.5 . . ?
C26D C27D H27G 110.5 . . ?
C28D C27D H27H 110.5 . . ?
C26D C27D H27H 110.5 . . ?
H27G C27D H27H 108.6 . . ?
O29D C28D O30D 115(3) . . ?
O29D C28D C27D 117(2) . . ?
O30D C28D C27D 127(3) . . ?
C28D O30D C31D 122(3) . . ?
O30D C31D H31J 109.5 . . ?
O30D C31D H31K 109.5 . . ?
H31J C31D H31K 109.5 . . ?
O30D C31D H31L 109.5 . . ?
H31J C31D H31L 109.5 . . ?
H31K C31D H31L 109.5 . . ?
O33D C32D O34D 125(3) . . ?
O33D C32D C25D 123(3) . . ?
O34D C32D C25D 111(3) . . ?
C32D O34D C35D 127(4) . . ?
O34D C35D H35G 109.5 . . ?
O34D C35D H35H 109.5 . . ?
H35G C35D H35H 109.5 . . ?
O34D C35D H35I 109.5 . . ?
H35G C35D H35I 109.5 . . ?
H35H C35D H35I 109.5 . . ?
F7F B36B F5F 120.2(16) . . ?
F10F B36B F12F 112(5) . . ?
F10F B36B F9F 105(4) . . ?
F12F B36B F9F 137(5) . . ?
F4F B36B F2F 110.1(16) . . ?
F4F B36B F3F 119.1(14) . . ?
F2F B36B F3F 101.0(13) . . ?
F7F B36B F6F 103.5(14) . . ?
F5F B36B F6F 107.1(15) . . ?
F4F B36B F1F 112.0(16) . . ?
F2F B36B F1F 106.6(11) . . ?
F3F B36B F1F 107.0(12) . . ?
F7F B36B F8F 117.1(18) . . ?
F5F B36B F8F 108.7(19) . . ?
F6F B36B F8F 97.0(16) . . ?
F10F B36B F11F 114(3) . . ?
F12F B36B F11F 61(3) . . ?
F9F B36B F11F 122(3) . . ?
F12F F11F B36B 50(3) . . ?
B36B F12F F11F 68(4) . . ?
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
N1A C25A 1.38(5) . ?
N1A C2A 1.3900 . ?
N1A C6A 1.3900 . ?
N1A C25C 1.511(9) . ?
C2A C3A 1.3900 . ?
C2A C13A 1.460(4) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.511(4) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C19A 1.473(5) . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C32A 1.520(12) . ?
C25A C26A 1.529(13) . ?
C25A H25A 1.0000 . ?
C26A C27A 1.50(3) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.48(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A O29A 1.27(3) . ?
C28A O30A 1.30(3) . ?
O30A C31A 1.45(3) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A O33A 1.24(2) . ?
C32A O34A 1.29(3) . ?
O34A C35A 1.46(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C25C C32C 1.501(9) . ?
C25C C26C 1.531(9) . ?
C25C H25C 1.0000 . ?
C26C C27C 1.497(14) . ?
C26C H26C 0.9900 . ?
C26C H26D 0.9900 . ?
C27C C28C 1.490(14) . ?
C27C H27C 0.9900 . ?
C27C H27D 0.9900 . ?
C28C O29C 1.188(12) . ?
C28C O30C 1.287(11) . ?
O30C C31C 1.414(13) . ?
C31C H31D 0.9800 . ?
C31C H31E 0.9800 . ?
C31C H31F 0.9800 . ?
C32C O33C 1.193(11) . ?
C32C O34C 1.318(12) . ?
O34C C35C 1.474(12) . ?
C35C H35L 0.9800 . ?
C35C H35M 0.9800 . ?
C35C H35N 0.9800 . ?
B36A F12E 1.26(4) . ?
B36A F6E 1.292(19) . ?
B36A F5E 1.29(2) . ?
B36A F10E 1.33(4) . ?
B36A F8E 1.35(2) . ?
B36A F3E 1.360(11) . ?
B36A F1E 1.394(11) . ?
B36A F4E 1.406(12) . ?
B36A F2E 1.431(11) . ?
B36A F9E 1.45(4) . ?
B36A F11E 1.49(4) . ?
B36A F7E 1.564(17) . ?
N1B C2B 1.3900 . ?
N1B C6B 1.3900 . ?
N1B C25D 1.47(5) . ?
N1B C25B 1.49(2) . ?
C2B C3B 1.3900 . ?
C2B C13B 1.472(4) . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.499(4) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C19B 1.459(4) . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.493(18) . ?
C25B C32B 1.520(18) . ?
C25B H25B 1.0000 . ?
C26B C27B 1.524(12) . ?
C26B H26E 0.9900 . ?
C26B H26F 0.9900 . ?
C27B C28B 1.484(14) . ?
C27B H27E 0.9900 . ?
C27B H27F 0.9900 . ?
C28B O29B 1.240(13) . ?
C28B O30B 1.359(14) . ?
O30B C31B 1.491(17) . ?
C31B H31G 0.9800 . ?
C31B H31H 0.9800 . ?
C31B H31I 0.9800 . ?
C32B O33B 1.204(12) . ?
C32B O34B 1.34(2) . ?
O34B C35B 1.47(2) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C25D C26D 1.49(3) . ?
C25D C32D 1.49(3) . ?
C25D H25D 1.0000 . ?
C26D C27D 1.53(2) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C27D C28D 1.52(2) . ?
C27D H27G 0.9900 . ?
C27D H27H 0.9900 . ?
C28D O29D 1.26(2) . ?
C28D O30D 1.34(2) . ?
O30D C31D 1.47(3) . ?
C31D H31J 0.9800 . ?
C31D H31K 0.9800 . ?
C31D H31L 0.9800 . ?
C32D O33D 1.19(3) . ?
C32D O34D 1.23(5) . ?
O34D C35D 1.49(6) . ?
C35D H35G 0.9800 . ?
C35D H35H 0.9800 . ?
C35D H35I 0.9800 . ?
B36B F10F 1.21(6) . ?
B36B F4F 1.31(2) . ?
B36B F7F 1.328(19) . ?
B36B F5F 1.34(2) . ?
B36B F12F 1.35(8) . ?
B36B F9F 1.37(6) . ?
B36B F2F 1.40(2) . ?
B36B F3F 1.424(16) . ?
B36B F6F 1.43(2) . ?
B36B F1F 1.434(19) . ?
B36B F8F 1.44(3) . ?
B36B F11F 1.63(5) . ?
F11F F12F 1.54(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
C25A N1A C2A C3A -175.1(19) . . . . ?
C6A N1A C2A C3A 0.0 . . . . ?
C25C N1A C2A C3A -175.0(5) . . . . ?
C25A N1A C2A C13A 6.2(19) . . . . ?
C6A N1A C2A C13A -178.7(4) . . . . ?
C25C N1A C2A C13A 6.3(5) . . . . ?
N1A C2A C3A C4A 0.0 . . . . ?
C13A C2A C3A C4A 178.8(4) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7A -179.7(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C7A C4A C5A C6A 179.7(4) . . . . ?
C4A C5A C6A N1A 0.0 . . . . ?
C4A C5A C6A C19A 176.1(4) . . . . ?
C25A N1A C6A C5A 175(2) . . . . ?
C2A N1A C6A C5A 0.0 . . . . ?
C25C N1A C6A C5A 174.7(5) . . . . ?
C25A N1A C6A C19A -1(2) . . . . ?
C2A N1A C6A C19A -176.0(5) . . . . ?
C25C N1A C6A C19A -1.3(6) . . . . ?
C5A C4A C7A C8A 145.1(3) . . . . ?
C3A C4A C7A C8A -35.1(5) . . . . ?
C5A C4A C7A C12A -34.1(5) . . . . ?
C3A C4A C7A C12A 145.6(3) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C4A C7A C8A C9A -179.2(5) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C4A C7A C12A C11A 179.2(5) . . . . ?
C3A C2A C13A C14A -97.8(4) . . . . ?
N1A C2A C13A C14A 80.9(5) . . . . ?
C3A C2A C13A C18A 76.2(4) . . . . ?
N1A C2A C13A C18A -105.1(4) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C2A C13A C14A C15A 173.9(5) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C2A C13A C18A C17A -174.0(5) . . . . ?
C5A C6A C19A C20A 97.3(5) . . . . ?
N1A C6A C19A C20A -86.7(5) . . . . ?
C5A C6A C19A C24A -76.0(5) . . . . ?
N1A C6A C19A C24A 100.1(5) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C6A C19A C20A C21A -173.1(6) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C6A C19A C24A C23A 173.4(6) . . . . ?
C2A N1A C25A C32A -85(4) . . . . ?
C6A N1A C25A C32A 100(4) . . . . ?
C2A N1A C25A C26A 118(5) . . . . ?
C6A N1A C25A C26A -57(6) . . . . ?
N1A C25A C26A C27A -119(7) . . . . ?
C32A C25A C26A C27A 85(6) . . . . ?
C25A C26A C27A C28A -20(14) . . . . ?
C26A C27A C28A O29A 82(12) . . . . ?
C26A C27A C28A O30A -106(12) . . . . ?
O29A C28A O30A C31A -15(5) . . . . ?
C27A C28A O30A C31A 172(3) . . . . ?
N1A C25A C32A O33A 143(6) . . . . ?
C26A C25A C32A O33A -61(7) . . . . ?
N1A C25A C32A O34A -35(6) . . . . ?
C26A C25A C32A O34A 121(6) . . . . ?
O33A C32A O34A C35A 3(5) . . . . ?
C25A C32A O34A C35A -180(6) . . . . ?
C2A N1A C25C C32C -128.9(7) . . . . ?
C6A N1A C25C C32C 56.3(9) . . . . ?
C2A N1A C25C C26C 94.3(9) . . . . ?
C6A N1A C25C C26C -80.5(9) . . . . ?
C32C C25C C26C C27C 54.9(16) . . . . ?
N1A C25C C26C C27C -171.7(10) . . . . ?
C25C C26C C27C C28C 52.1(15) . . . . ?
C26C C27C C28C O29C 11.7(17) . . . . ?
C26C C27C C28C O30C -177.3(11) . . . . ?
O29C C28C O30C C31C -6(2) . . . . ?
C27C C28C O30C C31C -177.0(13) . . . . ?
N1A C25C C32C O33C -138.9(10) . . . . ?
C26C C25C C32C O33C -6.3(17) . . . . ?
N1A C25C C32C O34C 45.7(13) . . . . ?
C26C C25C C32C O34C 178.3(11) . . . . ?
O33C C32C O34C C35C -1.0(19) . . . . ?
C25C C32C O34C C35C 174.3(12) . . . . ?
C6B N1B C2B C3B 0.0 . . . . ?
C25D N1B C2B C3B -177.4(13) . . . . ?
C25B N1B C2B C3B -177.2(6) . . . . ?
C6B N1B C2B C13B 177.8(4) . . . . ?
C25D N1B C2B C13B 0.4(13) . . . . ?
C25B N1B C2B C13B 0.6(7) . . . . ?
N1B C2B C3B C4B 0.0 . . . . ?
C13B C2B C3B C4B -177.8(4) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7B -176.9(4) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C7B C4B C5B C6B 176.8(4) . . . . ?
C4B C5B C6B N1B 0.0 . . . . ?
C4B C5B C6B C19B -177.7(4) . . . . ?
C2B N1B C6B C5B 0.0 . . . . ?
C25D N1B C6B C5B 177.3(14) . . . . ?
C25B N1B C6B C5B 177.2(7) . . . . ?
C2B N1B C6B C19B 177.7(4) . . . . ?
C25D N1B C6B C19B -5.0(14) . . . . ?
C25B N1B C6B C19B -5.1(7) . . . . ?
C3B C4B C7B C8B 20.5(5) . . . . ?
C5B C4B C7B C8B -156.3(3) . . . . ?
C3B C4B C7B C12B -157.7(3) . . . . ?
C5B C4B C7B C12B 25.4(5) . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C4B C7B C8B C9B -178.3(4) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C4B C7B C12B C11B 178.3(4) . . . . ?
C3B C2B C13B C14B 87.2(4) . . . . ?
N1B C2B C13B C14B -90.6(4) . . . . ?
C3B C2B C13B C18B -87.3(4) . . . . ?
N1B C2B C13B C18B 94.9(4) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
C2B C13B C14B C15B -174.5(5) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
C2B C13B C18B C17B 174.5(5) . . . . ?
C5B C6B C19B C20B -74.5(4) . . . . ?
N1B C6B C19B C20B 107.8(3) . . . . ?
C5B C6B C19B C24B 97.7(4) . . . . ?
N1B C6B C19B C24B -80.0(4) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C6B C19B C20B C21B 172.3(4) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C6B C19B C24B C23B -172.0(4) . . . . ?
C2B N1B C25B C26B 119.8(14) . . . . ?
C6B N1B C25B C26B -57.4(17) . . . . ?
C2B N1B C25B C32B -101.8(15) . . . . ?
C6B N1B C25B C32B 81.0(14) . . . . ?
N1B C25B C26B C27B -135.3(13) . . . . ?
C32B C25B C26B C27B 87.4(16) . . . . ?
C25B C26B C27B C28B -51.9(16) . . . . ?
C26B C27B C28B O29B 81.0(14) . . . . ?
C26B C27B C28B O30B -95.7(11) . . . . ?
O29B C28B O30B C31B -7.7(17) . . . . ?
C27B C28B O30B C31B 169.1(12) . . . . ?
C26B C25B C32B O33B -5(2) . . . . ?
N1B C25B C32B O33B -143.5(13) . . . . ?
C26B C25B C32B O34B 172.1(13) . . . . ?
N1B C25B C32B O34B 34(2) . . . . ?
O33B C32B O34B C35B -11(2) . . . . ?
C25B C32B O34B C35B 171.6(14) . . . . ?
C2B N1B C25D C26D 80(4) . . . . ?
C6B N1B C25D C26D -97(4) . . . . ?
C2B N1B C25D C32D -62(4) . . . . ?
C6B N1B C25D C32D 121(3) . . . . ?
N1B C25D C26D C27D 127(4) . . . . ?
C32D C25D C26D C27D -91(5) . . . . ?
C25D C26D C27D C28D 60(3) . . . . ?
C26D C27D C28D O29D -89(2) . . . . ?
C26D C27D C28D O30D 95(3) . . . . ?
O29D C28D O30D C31D 17(4) . . . . ?
C27D C28D O30D C31D -167(3) . . . . ?
N1B C25D C32D O33D 144(3) . . . . ?
C26D C25D C32D O33D 3(7) . . . . ?
N1B C25D C32D O34D -40(6) . . . . ?
C26D C25D C32D O34D 179(4) . . . . ?
O33D C32D O34D C35D 5(7) . . . . ?
C25D C32D O34D C35D -170(5) . . . . ?
F10F B36B F11F F12F -103(5) . . . . ?
F9F B36B F11F F12F 130(6) . . . . ?
F10F B36B F12F F11F 106(4) . . . . ?
F9F B36B F12F F11F -107(5) . . . . ?
