#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:02:14 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281390 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568215.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_1568215
loop_
_publ_author_name
'Krzeszewski, Maciej'
'Dobrzycki, Łukasz'
'Sobolewski, Andrzej L.'
'Cyrański, Michał K.'
'Gryko, Daniel T.'
_publ_section_title
;
 Saddle-shaped aza-nanographene with multiple odd-membered rings
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2353
_journal_page_last               2360
_journal_paper_doi               10.1039/D2SC05858H
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C78 H80 Cl2 N2 O'
_chemical_formula_weight         1132.34
_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   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.522(4)
_cell_angle_beta                 110.283(4)
_cell_angle_gamma                111.654(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3693(8)
_cell_length_b                   16.4830(10)
_cell_length_c                   16.9960(11)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      59.0366
_cell_measurement_theta_min      2.9223
_cell_volume                     3097.1(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο and φ scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55710
_diffrn_reflns_theta_full        59.18
_diffrn_reflns_theta_max         59.18
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/methanol mixture'
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         8945
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0706
_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)+(0.0823P)²+2.9168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                7401
_reflns_number_total             8945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05858h2.cif
_cod_data_source_block           6
_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 1568215.cif.
;
_cod_original_cell_volume        3097.1(3)
_cod_database_code               1568215
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1A -0.31714(7) -0.08638(6) 0.08550(6) 0.0601(3) Uani d . . . 1.0 . .
C C1A 0.1365(3) 0.1444(2) 0.1705(2) 0.0442(8) Uani d . . . 1.0 . .
N N1A 0.0343(2) 0.07769(18) 0.09568(16) 0.0462(7) Uani d . . . 1.0 . .
C C2A -0.0565(3) 0.0034(2) 0.1022(2) 0.0458(8) Uani d . . . 1.0 . .
C C3A -0.0769(3) 0.0276(2) 0.1788(2) 0.0464(8) Uani d . . . 1.0 . .
C C4A -0.1883(3) -0.0113(2) 0.1813(2) 0.0502(9) Uani d . . . 1.0 . .
C C5A -0.2009(3) 0.0112(2) 0.2569(2) 0.0544(9) Uani d . . . 1.0 . .
H H5A -0.27739 -0.017588 0.256163 0.065 Uiso calc U . R 1.0 . .
C C6A -0.1037(3) 0.0754(2) 0.3351(2) 0.0549(9) Uani d . . . 1.0 . .
C C7A 0.0057(3) 0.1184(2) 0.3323(2) 0.0512(9) Uani d . . . 1.0 . .
H H7A 0.072362 0.164301 0.384031 0.061 Uiso calc U . R 1.0 . .
C C8A 0.0208(3) 0.0963(2) 0.2564(2) 0.0460(8) Uani d . . . 1.0 . .
C C9A 0.1360(3) 0.1461(2) 0.2527(2) 0.0450(8) Uani d . . . 1.0 . .
C C10A 0.2448(3) 0.1977(2) 0.3287(2) 0.0498(9) Uani d . . . 1.0 . .
H H10A 0.246375 0.200289 0.385322 0.06 Uiso calc U . R 1.0 . .
C C11A 0.3500(3) 0.2449(2) 0.3224(2) 0.0493(9) Uani d . . D 1.0 . .
C C12A 0.3433(3) 0.2491(2) 0.2402(2) 0.0464(8) Uani d . . . 1.0 . .
H H12A 0.414962 0.285549 0.236995 0.056 Uiso calc U . R 1.0 . .
C C13A 0.2378(3) 0.2029(2) 0.1614(2) 0.0450(8) Uani d . . . 1.0 . .
C C14A 0.2392(3) 0.2306(2) 0.0809(2) 0.0437(8) Uani d . . . 1.0 . .
C C15A 0.3082(3) 0.3272(2) 0.1005(2) 0.0491(8) Uani d . . . 1.0 . .
H H15A 0.347633 0.365394 0.16033 0.059 Uiso calc U . R 1.0 . .
C C16A 0.3201(3) 0.3673(2) 0.0374(2) 0.0527(9) Uani d . . . 1.0 . .
H H16A 0.37179 0.431102 0.054533 0.063 Uiso calc U . R 1.0 . .
C C17A 0.2571(3) 0.3153(2) -0.0519(2) 0.0513(9) Uani d . . . 1.0 . .
C C18A 0.2627(3) 0.3561(3) -0.1190(3) 0.0593(10) Uani d . . . 1.0 . .
H H18A 0.314386 0.419803 -0.102752 0.071 Uiso calc U . R 1.0 . .
C C19A 0.1965(4) 0.3067(3) -0.2051(3) 0.0644(10) Uani d . . . 1.0 . .
H H19A 0.204689 0.334386 -0.249132 0.077 Uiso calc U . R 1.0 . .
C C20A 0.1153(4) 0.2138(3) -0.2295(3) 0.0629(10) Uani d . . . 1.0 . .
H H20A 0.065278 0.179623 -0.290258 0.076 Uiso calc U . R 1.0 . .
C C21A 0.1073(3) 0.1718(3) -0.1667(2) 0.0535(9) Uani d . . . 1.0 . .
H H21A 0.050337 0.109211 -0.184747 0.064 Uiso calc U . R 1.0 . .
C C22A 0.1815(3) 0.2192(2) -0.0757(2) 0.0475(8) Uani d . . . 1.0 . .
C C23A 0.1792(3) 0.1758(2) -0.0080(2) 0.0453(8) Uani d . . . 1.0 . .
C C24A 0.1029(3) 0.0762(2) -0.0307(2) 0.0454(8) Uani d . . . 1.0 . .
C C25A 0.0407(3) 0.0449(2) 0.0193(2) 0.0466(8) Uani d . . . 1.0 . .
C C26A -0.1225(4) 0.0974(3) 0.4181(3) 0.0702(11) Uani d . P D 0.897(7) A 1
C C27A -0.0073(5) 0.1683(3) 0.4972(3) 0.0765(17) Uani d . P D 0.897(7) A 1
H H27A 0.051436 0.144162 0.511194 0.115 Uiso calc U P R 0.897(7) A 1
H H27B -0.023838 0.181195 0.548256 0.115 Uiso calc U P R 0.897(7) A 1
H H27C 0.024674 0.225149 0.483095 0.115 Uiso calc U P R 0.897(7) A 1
C C28A -0.2098(6) 0.1411(5) 0.3992(4) 0.115(3) Uani d . P D 0.897(7) A 1
H H28A -0.287412 0.096433 0.350835 0.172 Uiso calc U P R 0.897(7) A 1
H H28B -0.176905 0.195903 0.382371 0.172 Uiso calc U P R 0.897(7) A 1
H H28C -0.220079 0.158652 0.452459 0.172 Uiso calc U P R 0.897(7) A 1
C C29A -0.1739(6) 0.0094(4) 0.4400(4) 0.102(2) Uani d . P D 0.897(7) A 1
H H29A -0.251967 -0.033625 0.391197 0.153 Uiso calc U P R 0.897(7) A 1
H H29B -0.183275 0.02398 0.494251 0.153 Uiso calc U P R 0.897(7) A 1
H H29C -0.119427 -0.01865 0.448709 0.153 Uiso calc U P R 0.897(7) A 1
C C26C -0.1225(4) 0.0974(3) 0.4181(3) 0.0702(11) Uani d . P D 0.103(7) A 2
C C27C -0.044(3) 0.063(3) 0.484(2) 0.081(15) Uiso d . P D 0.103(7) A 2
H H27G 0.039514 0.095312 0.493782 0.122 Uiso calc U P R 0.103(7) A 2
H H27H -0.047991 0.076817 0.540888 0.122 Uiso calc U P R 0.103(7) A 2
H H27I -0.073897 -0.003082 0.459447 0.122 Uiso calc U P R 0.103(7) A 2
C C28C -0.068(4) 0.2011(14) 0.467(3) 0.107(19) Uiso d . P D 0.103(7) A 2
H H28G 0.012323 0.2327 0.470014 0.161 Uiso calc U P R 0.103(7) A 2
H H28H -0.118707 0.226558 0.434225 0.161 Uiso calc U P R 0.103(7) A 2
H H28I -0.062561 0.209955 0.526511 0.161 Uiso calc U P R 0.103(7) A 2
C C29C -0.248(2) 0.043(3) 0.410(3) 0.083(14) Uiso d . P D 0.103(7) A 2
H H29G -0.249476 0.062352 0.46639 0.124 Uiso calc U P R 0.103(7) A 2
H H29H -0.305104 0.053783 0.363853 0.124 Uiso calc U P R 0.103(7) A 2
H H29I -0.269082 -0.022979 0.393721 0.124 Uiso calc U P R 0.103(7) A 2
C C30A 0.4730(6) 0.2958(6) 0.4007(5) 0.041(2) Uani d U P D 0.645(3) B 1
H H30A 0.504918 0.362186 0.406854 0.049 Uiso calc U P R 0.645(3) B 1
H H30B 0.463928 0.288847 0.45507 0.049 Uiso calc U P R 0.645(3) B 1
C C31A 0.5642(5) 0.2643(4) 0.3950(4) 0.0635(17) Uani d . P D 0.645(3) B 1
H H31A 0.573767 0.271076 0.340736 0.076 Uiso calc U P R 0.645(3) B 1
H H31B 0.533338 0.198106 0.389619 0.076 Uiso calc U P R 0.645(3) B 1
C C32A 0.6887(5) 0.3186(4) 0.4760(4) 0.0606(16) Uani d U P D 0.645(3) B 1
H H32A 0.747526 0.304991 0.461359 0.073 Uiso calc U P R 0.645(3) B 1
H H32B 0.71352 0.385209 0.486708 0.073 Uiso calc U P R 0.645(3) B 1
C C33A 0.6928(8) 0.2997(5) 0.5517(5) 0.073(2) Uani d U P D 0.645(3) B 1
H H33A 0.664929 0.232592 0.540098 0.087 Uiso calc U P R 0.645(3) B 1
H H33B 0.635749 0.315172 0.567156 0.087 Uiso calc U P R 0.645(3) B 1
C C34A 0.8203(5) 0.3518(5) 0.6348(4) 0.0618(16) Uani d . P D 0.645(3) B 1
H H34A 0.876725 0.337316 0.617523 0.074 Uiso calc U P R 0.645(3) B 1
H H34B 0.846614 0.418664 0.645564 0.074 Uiso calc U P R 0.645(3) B 1
C C35A 0.8353(6) 0.3351(5) 0.7200(4) 0.056(2) Uani d U P D 0.645(3) B 1
H H35A 0.815576 0.269387 0.71136 0.067 Uiso calc U P R 0.645(3) B 1
H H35B 0.776147 0.346016 0.736552 0.067 Uiso calc U P R 0.645(3) B 1
C C36A 0.9582(6) 0.3926(7) 0.7971(5) 0.075(2) Uani d . P D 0.645(3) B 1
H H36A 1.018422 0.386396 0.778887 0.09 Uiso calc U P R 0.645(3) B 1
H H36B 0.974775 0.457997 0.8099 0.09 Uiso calc U P R 0.645(3) B 1
C C37A 0.9743(7) 0.3685(8) 0.8802(5) 0.090(3) Uani d U P D 0.645(3) B 1
H H37A 1.055944 0.409068 0.925817 0.108 Uiso calc U P R 0.645(3) B 1
H H37B 0.916986 0.376184 0.900229 0.108 Uiso calc U P R 0.645(3) B 1
H H37C 0.960742 0.304405 0.869138 0.108 Uiso calc U P R 0.645(3) B 1
C C30C 0.463(4) 0.294(2) 0.410(3) 0.11(2) Uiso d . P D 0.204(3) B 2
H H30E 0.525909 0.344098 0.403855 0.128 Uiso calc U P R 0.204(3) B 2
H H30F 0.445624 0.320085 0.456838 0.128 Uiso calc U P R 0.204(3) B 2
C C31C 0.505(2) 0.2225(19) 0.4335(13) 0.064(8) Uiso d . P D 0.204(3) B 2
H H31E 0.54071 0.209572 0.394255 0.076 Uiso calc U P R 0.204(3) B 2
H H31F 0.433015 0.164782 0.419444 0.076 Uiso calc U P R 0.204(3) B 2
C C32C 0.5962(16) 0.2460(14) 0.5309(12) 0.067(5) Uiso d . P D 0.204(3) B 2
H H32E 0.644782 0.313639 0.552166 0.08 Uiso calc U P R 0.204(3) B 2
H H32F 0.547794 0.232658 0.564441 0.08 Uiso calc U P R 0.204(3) B 2
C C33C 0.6730(15) 0.2133(13) 0.5599(13) 0.077(4) Uiso d U P D 0.204(3) B 2
H H33E 0.66142 0.166539 0.509341 0.093 Uiso calc U P R 0.204(3) B 2
H H33F 0.654882 0.181836 0.602114 0.093 Uiso calc U P R 0.204(3) B 2
C C34C 0.8138(14) 0.2907(16) 0.6088(11) 0.060(5) Uiso d . P D 0.204(3) B 2
H H34E 0.865643 0.259587 0.619423 0.071 Uiso calc U P R 0.204(3) B 2
H H34F 0.830916 0.327363 0.569713 0.071 Uiso calc U P R 0.204(3) B 2
C C35C 0.8421(19) 0.3549(15) 0.6971(13) 0.051(4) Uiso d U P D 0.204(3) B 2
H H35E 0.770135 0.335445 0.708168 0.061 Uiso calc U P R 0.204(3) B 2
H H35F 0.866289 0.418735 0.694989 0.061 Uiso calc U P R 0.204(3) B 2
C C36C 0.9458(18) 0.3509(16) 0.7729(12) 0.036(6) Uiso d . P D 0.204(3) B 2
H H36E 0.919931 0.288079 0.777903 0.043 Uiso calc U P R 0.204(3) B 2
H H36F 1.016294 0.366582 0.760165 0.043 Uiso calc U P R 0.204(3) B 2
C C37C 0.978(4) 0.421(3) 0.8600(18) 0.10(2) Uiso d . P D 0.204(3) B 2
H H37G 1.043468 0.419176 0.908582 0.117 Uiso calc U P R 0.204(3) B 2
H H37H 1.004316 0.482497 0.854536 0.117 Uiso calc U P R 0.204(3) B 2
H H37I 0.908299 0.404276 0.87221 0.117 Uiso calc U P R 0.204(3) B 2
C C30E 0.4567(18) 0.2746(15) 0.4114(11) 0.020(5) Uiso d U P D 0.151(3) B 3
H H30I 0.441525 0.305557 0.45732 0.024 Uiso calc U P R 0.151(3) B 3
H H30J 0.527656 0.32138 0.409723 0.024 Uiso calc U P R 0.151(3) B 3
C C31E 0.490(2) 0.2015(18) 0.442(2) 0.064(11) Uiso d . P D 0.151(3) B 3
H H31I 0.450611 0.144881 0.390761 0.077 Uiso calc U P R 0.151(3) B 3
H H31J 0.461089 0.186028 0.486516 0.077 Uiso calc U P R 0.151(3) B 3
C C32E 0.630(2) 0.239(2) 0.4826(15) 0.081(5) Uiso d U P D 0.151(3) B 3
H H32I 0.647192 0.185648 0.473746 0.097 Uiso calc U P R 0.151(3) B 3
H H32J 0.660319 0.277059 0.44825 0.097 Uiso calc U P R 0.151(3) B 3
C C33E 0.693(3) 0.289(3) 0.5677(16) 0.057(5) Uiso d U P D 0.151(3) B 3
H H33I 0.636443 0.286962 0.593143 0.068 Uiso calc U P R 0.151(3) B 3
H H33J 0.73834 0.353399 0.571884 0.068 Uiso calc U P R 0.151(3) B 3
C C34E 0.789(3) 0.257(2) 0.6296(14) 0.076(9) Uiso d . P D 0.151(3) B 3
H H34I 0.753115 0.189592 0.615028 0.092 Uiso calc U P R 0.151(3) B 3
H H34J 0.863017 0.27963 0.621752 0.092 Uiso calc U P R 0.151(3) B 3
C C35E 0.813(2) 0.303(2) 0.7243(14) 0.059(5) Uiso d U P D 0.151(3) B 3
H H35I 0.75654 0.260269 0.74151 0.071 Uiso calc U P R 0.151(3) B 3
H H35J 0.800126 0.358845 0.726641 0.071 Uiso calc U P R 0.151(3) B 3
C C36E 0.943(3) 0.331(3) 0.790(2) 0.086(13) Uiso d . P D 0.151(3) B 3
H H36I 0.948446 0.277615 0.808537 0.104 Uiso calc U P R 0.151(3) B 3
H H36J 0.997932 0.351014 0.762021 0.104 Uiso calc U P R 0.151(3) B 3
C C37E 0.979(4) 0.410(3) 0.871(3) 0.056(15) Uiso d . P D 0.151(3) B 3
H H37M 1.061565 0.429045 0.914111 0.085 Uiso calc U P R 0.151(3) B 3
H H37N 0.974371 0.462408 0.852266 0.085 Uiso calc U P R 0.151(3) B 3
H H37O 0.925085 0.389305 0.898594 0.085 Uiso calc U P R 0.151(3) B 3
Cl Cl1B 0.29907(9) 0.27459(6) 0.60950(6) 0.0606(3) Uani d . . . 1.0 . .
C C1B 0.7170(3) 0.5370(2) 0.6525(2) 0.0461(8) Uani d . . . 1.0 . .
N N1B 0.5987(2) 0.48660(18) 0.58672(17) 0.0451(7) Uani d . . . 1.0 . .
C C2B 0.4996(3) 0.4476(2) 0.6068(2) 0.0439(8) Uani d . . . 1.0 . .
C C3B 0.5263(3) 0.4163(2) 0.6831(2) 0.0460(8) Uani d . . . 1.0 . .
C C4B 0.4432(3) 0.3419(2) 0.6944(2) 0.0507(9) Uani d . . . 1.0 . .
C C5B 0.4723(4) 0.3167(2) 0.7695(2) 0.0544(9) Uani d . . . 1.0 . .
H H5B 0.412638 0.267448 0.775202 0.065 Uiso calc U . R 1.0 . .
C C6B 0.5881(4) 0.3625(3) 0.8376(2) 0.0551(9) Uani d . . . 1.0 . .
C C7B 0.6723(3) 0.4333(3) 0.8259(2) 0.0543(9) Uani d . . . 1.0 . .
H H7B 0.752166 0.464183 0.870932 0.065 Uiso calc U . R 1.0 . .
C C8B 0.6446(3) 0.4611(2) 0.7507(2) 0.0480(8) Uani d . . . 1.0 . .
C C9B 0.7385(3) 0.5330(2) 0.7382(2) 0.0474(8) Uani d . . . 1.0 . .
C C10B 0.8487(3) 0.5971(3) 0.8076(2) 0.0541(9) Uani d . . . 1.0 . .
H H10B 0.864478 0.595738 0.866266 0.065 Uiso calc U . R 1.0 . .
C C11B 0.9355(3) 0.6626(2) 0.7934(2) 0.0520(9) Uani d . . . 1.0 . .
C C12B 0.9138(3) 0.6570(2) 0.7062(2) 0.0524(9) Uani d . . . 1.0 . .
H H12B 0.974904 0.699488 0.695854 0.063 Uiso calc U . R 1.0 . .
C C13B 0.8089(3) 0.5935(2) 0.6330(2) 0.0482(8) Uani d . . . 1.0 . .
C C14B 0.8102(3) 0.5808(2) 0.5431(2) 0.0487(8) Uani d . . . 1.0 . .
C C15B 0.9210(3) 0.5885(3) 0.5461(3) 0.0561(9) Uani d . . . 1.0 . .
H H15B 0.985838 0.606009 0.602102 0.067 Uiso calc U . R 1.0 . .
C C16B 0.9380(3) 0.5720(3) 0.4727(3) 0.0580(9) Uani d . . . 1.0 . .
H H16B 1.015656 0.583504 0.478351 0.07 Uiso calc U . R 1.0 . .
C C17B 0.8428(3) 0.5383(2) 0.3886(2) 0.0517(9) Uani d . . . 1.0 . .
C C18B 0.8544(4) 0.5077(3) 0.3113(3) 0.0598(10) Uani d . . . 1.0 . .
H H18B 0.930382 0.515088 0.315972 0.072 Uiso calc U . R 1.0 . .
C C19B 0.7597(4) 0.4684(3) 0.2315(3) 0.0620(10) Uani d . . . 1.0 . .
H H19B 0.769041 0.448448 0.180233 0.074 Uiso calc U . R 1.0 . .
C C20B 0.6474(4) 0.4570(3) 0.2240(3) 0.0585(10) Uani d . . . 1.0 . .
H H20B 0.580261 0.42839 0.167629 0.07 Uiso calc U . R 1.0 . .
C C21B 0.6336(3) 0.4867(2) 0.2969(2) 0.0525(9) Uani d . . . 1.0 . .
H H21B 0.556211 0.477465 0.290228 0.063 Uiso calc U . R 1.0 . .
C C22B 0.7298(3) 0.5306(2) 0.3816(2) 0.0483(8) Uani d . . . 1.0 . .
C C23B 0.7163(3) 0.5582(2) 0.4602(2) 0.0464(8) Uani d . . . 1.0 . .
C C24B 0.5999(3) 0.5485(2) 0.4544(2) 0.0437(8) Uani d . . . 1.0 . .
C C25B 0.5578(3) 0.5110(2) 0.5124(2) 0.0442(8) Uani d . . . 1.0 . .
C C26B 0.6173(4) 0.3294(3) 0.9185(3) 0.0642(11) Uani d . . . 1.0 . .
C C27B 0.7448(4) 0.3871(4) 0.9873(3) 0.0873(15) Uani d . . . 1.0 . .
H H27D 0.758924 0.363058 1.037403 0.131 Uiso calc U . R 1.0 . .
H H27E 0.759319 0.450931 1.007888 0.131 Uiso calc U . R 1.0 . .
H H27F 0.799226 0.384809 0.96147 0.131 Uiso calc U . R 1.0 . .
C C28B 0.5358(4) 0.3349(3) 0.9625(3) 0.0685(11) Uani d . . . 1.0 . .
H H28D 0.548502 0.398517 0.980371 0.103 Uiso calc U . R 1.0 . .
H H28E 0.555062 0.314472 1.014705 0.103 Uiso calc U . R 1.0 . .
H H28F 0.452004 0.295053 0.920404 0.103 Uiso calc U . R 1.0 . .
C C29B 0.5936(5) 0.2288(3) 0.8877(3) 0.0873(15) Uani d . . . 1.0 . .
H H29D 0.606216 0.205341 0.938156 0.131 Uiso calc U . R 1.0 . .
H H29E 0.648668 0.22553 0.862858 0.131 Uiso calc U . R 1.0 . .
H H29F 0.510975 0.191542 0.842412 0.131 Uiso calc U . R 1.0 . .
C C30B 1.0514(3) 0.7379(3) 0.8670(2) 0.0625(10) Uani d . . . 1.0 . .
H H30C 1.067927 0.7956 0.851527 0.075 Uiso calc U . R 1.0 . .
H H30D 1.116643 0.721958 0.869297 0.075 Uiso calc U . R 1.0 . .
C C31B 1.0564(4) 0.7568(3) 0.9584(3) 0.0706(11) Uani d . . . 1.0 . .
H H31C 1.059736 0.705095 0.980603 0.085 Uiso calc U . R 1.0 C 1
H H31D 0.98214 0.759414 0.954557 0.085 Uiso calc U . R 1.0 C 1
C C32B 1.1636(4) 0.8462(4) 1.0242(3) 0.0816(12) Uani d U P D 0.240(3) D 1
H H32C 1.234401 0.834437 1.04074 0.098 Uiso calc U P R 0.240(3) D 1
H H32D 1.175247 0.89138 0.991761 0.098 Uiso calc U P R 0.240(3) D 1
C C33B 1.1677(19) 0.8931(16) 1.1087(10) 0.079(5) Uiso d U P D 0.240(3) D 1
H H33C 1.146026 0.847294 1.13914 0.095 Uiso calc U P R 0.240(3) D 1
H H33D 1.106626 0.915834 1.094185 0.095 Uiso calc U P R 0.240(3) D 1
C C34B 1.287(2) 0.9725(18) 1.1712(12) 0.096(6) Uiso d U P D 0.240(3) D 1
H H34C 1.299624 1.026069 1.149178 0.116 Uiso calc U P R 0.240(3) D 1
H H34D 1.351716 0.955247 1.174311 0.116 Uiso calc U P R 0.240(3) D 1
C C35B 1.293(2) 0.9990(17) 1.2658(11) 0.101(9) Uiso d . P D 0.240(3) D 1
H H35C 1.351961 1.064225 1.297925 0.121 Uiso calc U P R 0.240(3) D 1
H H35D 1.213692 0.992979 1.259491 0.121 Uiso calc U P R 0.240(3) D 1
C C36B 1.326(3) 0.940(3) 1.321(2) 0.144(10) Uiso d U P D 0.240(3) D 1
H H36C 1.278991 0.874391 1.283491 0.173 Uiso calc U P R 0.240(3) D 1
H H36D 1.305566 0.947278 1.370728 0.173 Uiso calc U P R 0.240(3) D 1
C C37B 1.459(2) 0.965(2) 1.356(2) 0.146(9) Uiso d U P D 0.240(3) D 1
H H37D 1.475891 0.924919 1.390869 0.218 Uiso calc U P R 0.240(3) D 1
H H37E 1.479897 0.956266 1.306835 0.218 Uiso calc U P R 0.240(3) D 1
H H37F 1.50648 1.029172 1.394094 0.218 Uiso calc U P R 0.240(3) D 1
C C32D 1.1636(4) 0.8462(4) 1.0242(3) 0.0816(12) Uani d U P D 0.326(3) D 2
H H32G 1.158189 0.898438 1.00412 0.098 Uiso calc U P R 0.326(3) D 2
H H32H 1.237943 0.845078 1.02626 0.098 Uiso calc U P R 0.326(3) D 2
C C33D 1.170(3) 0.8607(15) 1.1177(10) 0.071(4) Uiso d U P D 0.326(3) D 2
H H33G 1.087321 0.840422 1.112491 0.086 Uiso calc U P R 0.326(3) D 2
H H33H 1.201128 0.820989 1.144997 0.086 Uiso calc U P R 0.326(3) D 2
C C34D 1.247(2) 0.9596(14) 1.1792(9) 0.094(5) Uiso d U P D 0.326(3) D 2
H H34G 1.21035 0.998576 1.155767 0.112 Uiso calc U P R 0.326(3) D 2
H H34H 1.326877 0.982487 1.17997 0.112 Uiso calc U P R 0.326(3) D 2
C C35D 1.2611(17) 0.9694(17) 1.2750(8) 0.081(5) Uiso d . P D 0.326(3) D 2
H H35G 1.282652 1.033631 1.305258 0.097 Uiso calc U P R 0.326(3) D 2
H H35H 1.183962 0.928795 1.273462 0.097 Uiso calc U P R 0.326(3) D 2
C C36D 1.357(2) 0.944(2) 1.3268(15) 0.127(6) Uiso d U P D 0.326(3) D 2
H H36G 1.335477 0.8787 1.300794 0.152 Uiso calc U P R 0.326(3) D 2
H H36H 1.435829 0.983441 1.329413 0.152 Uiso calc U P R 0.326(3) D 2
C C37D 1.359(2) 0.962(2) 1.4169(14) 0.171(10) Uiso d . P D 0.326(3) D 2
H H37J 1.418517 0.948319 1.456875 0.257 Uiso calc U P R 0.326(3) D 2
H H37K 1.379104 1.027256 1.440358 0.257 Uiso calc U P R 0.326(3) D 2
H H37L 1.279629 0.923431 1.411989 0.257 Uiso calc U P R 0.326(3) D 2
C C32F 1.1636(4) 0.8462(4) 1.0242(3) 0.0816(12) Uani d U P D 0.166(3) D 3
H H32K 1.236766 0.841442 1.02826 0.098 Uiso calc U P R 0.166(3) D 3
H H32L 1.161458 0.896273 0.999019 0.098 Uiso calc U P R 0.166(3) D 3
C C33F 1.177(4) 0.876(3) 1.1179(15) 0.073(5) Uiso d U P D 0.166(3) D 3
H H33K 1.0982 0.867599 1.114395 0.088 Uiso calc U P R 0.166(3) D 3
H H33L 1.198226 0.833721 1.148422 0.088 Uiso calc U P R 0.166(3) D 3
C C34F 1.269(3) 0.974(2) 1.1742(19) 0.092(6) Uiso d U P D 0.166(3) D 3
H H34K 1.239226 0.998621 1.213062 0.111 Uiso calc U P R 0.166(3) D 3
H H34L 1.279453 1.012118 1.135488 0.111 Uiso calc U P R 0.166(3) D 3
C C35F 1.391(2) 0.978(2) 1.2320(18) 0.085(8) Uiso d . P D 0.166(3) D 3
H H35K 1.424253 0.958938 1.192685 0.102 Uiso calc U P R 0.166(3) D 3
H H35L 1.447861 1.041824 1.270118 0.102 Uiso calc U P R 0.166(3) D 3
C C36F 1.381(3) 0.916(3) 1.289(3) 0.127(8) Uiso d U P D 0.166(3) D 3
H H36K 1.354138 0.937497 1.332038 0.152 Uiso calc U P R 0.166(3) D 3
H H36L 1.32104 0.852495 1.252045 0.152 Uiso calc U P R 0.166(3) D 3
C C37F 1.499(3) 0.918(3) 1.338(3) 0.156(17) Uiso d . P D 0.166(3) D 3
H H37P 1.490305 0.877555 1.375258 0.234 Uiso calc U P R 0.166(3) D 3
H H37Q 1.524925 0.895862 1.296161 0.234 Uiso calc U P R 0.166(3) D 3
H H37R 1.557979 0.980748 1.376045 0.234 Uiso calc U P R 0.166(3) D 3
C C32H 1.1636(4) 0.8462(4) 1.0242(3) 0.0816(12) Uani d . P D 0.268(3) D 4
H H32O 1.15348 0.900249 1.011987 0.098 Uiso calc U P R 0.268(3) D 4
H H32P 1.238566 0.850207 1.022699 0.098 Uiso calc U P R 0.268(3) D 4
C C33H 1.164(2) 0.8397(13) 1.1164(8) 0.067(4) Uiso d U P D 0.268(3) D 4
H H33O 1.085543 0.830396 1.114771 0.081 Uiso calc U P R 0.268(3) D 4
H H33P 1.176919 0.786543 1.12834 0.081 Uiso calc U P R 0.268(3) D 4
C C34H 1.2623(14) 0.9275(10) 1.1889(8) 0.057(4) Uiso d . P D 0.268(3) D 4
H H34O 1.253833 0.980379 1.171978 0.069 Uiso calc U P R 0.268(3) D 4
H H34P 1.34029 0.932624 1.193249 0.069 Uiso calc U P R 0.268(3) D 4
C C35H 1.2634(18) 0.9343(14) 1.2815(10) 0.082(6) Uiso d . P D 0.268(3) D 4
H H35O 1.187836 0.932937 1.279435 0.098 Uiso calc U P R 0.268(3) D 4
H H35P 1.270382 0.8813 1.299266 0.098 Uiso calc U P R 0.268(3) D 4
C C36H 1.3683(18) 1.0231(14) 1.3478(12) 0.107(6) Uiso d U P D 0.268(3) D 4
H H36O 1.443995 1.018472 1.362171 0.128 Uiso calc U P R 0.268(3) D 4
H H36P 1.373174 1.074796 1.323638 0.128 Uiso calc U P R 0.268(3) D 4
C C37H 1.348(2) 1.0380(19) 1.4273(14) 0.140(8) Uiso d U P D 0.268(3) D 4
H H37V 1.414127 1.095184 1.472365 0.209 Uiso calc U P R 0.268(3) D 4
H H37W 1.272706 1.042307 1.411984 0.209 Uiso calc U P R 0.268(3) D 4
H H37X 1.343181 0.986258 1.450328 0.209 Uiso calc U P R 0.268(3) D 4
O O1S 0.6212(7) 0.1990(4) 0.1020(4) 0.108(2) Uani d U P D 0.684(7) E 1
C C1S 0.5803(14) 0.2200(9) 0.1634(10) 0.162(6) Uani d U P D 0.684(7) E 1
H H1S1 0.539356 0.25852 0.147386 0.194 Uiso calc U P R 0.684(7) E 1
H H1S2 0.647009 0.252759 0.223477 0.194 Uiso calc U P R 0.684(7) E 1
C C2S 0.4924(8) 0.1252(5) 0.1581(6) 0.098(3) Uani d . P D 0.684(7) E 1
H H2S1 0.497741 0.123967 0.217471 0.117 Uiso calc U P R 0.684(7) E 1
H H2S2 0.409175 0.110255 0.118532 0.117 Uiso calc U P R 0.684(7) E 1
C C3S 0.5274(6) 0.0606(5) 0.1233(5) 0.078(2) Uani d . P D 0.684(7) E 1
H H3S1 0.461343 0.013651 0.06729 0.094 Uiso calc U P R 0.684(7) E 1
H H3S2 0.552876 0.029551 0.166314 0.094 Uiso calc U P R 0.684(7) E 1
C C4S 0.6330(10) 0.1227(7) 0.1080(8) 0.109(3) Uani d U P D 0.684(7) E 1
H H4S1 0.709955 0.138234 0.157852 0.13 Uiso calc U P R 0.684(7) E 1
H H4S2 0.630849 0.090957 0.052768 0.13 Uiso calc U P R 0.684(7) E 1
O O1T 0.7251(16) 0.2179(14) 0.2258(12) 0.182(8) Uiso d . P D 0.316(7) E 2
C C1T 0.658(2) 0.1322(19) 0.1579(17) 0.149(7) Uiso d U P D 0.316(7) E 2
H H1T1 0.622934 0.08195 0.180297 0.179 Uiso calc U P R 0.316(7) E 2
H H1T2 0.707687 0.118086 0.13207 0.179 Uiso calc U P R 0.316(7) E 2
C C2T 0.560(3) 0.146(2) 0.0905(14) 0.172(13) Uiso d . P D 0.316(7) E 2
H H2T1 0.590128 0.17672 0.051708 0.207 Uiso calc U P R 0.316(7) E 2
H H2T2 0.48955 0.086235 0.053324 0.207 Uiso calc U P R 0.316(7) E 2
C C3T 0.5312(11) 0.2024(9) 0.1410(8) 0.045(3) Uiso d . P D 0.316(7) E 2
H H3T1 0.451568 0.167263 0.138755 0.054 Uiso calc U P R 0.316(7) E 2
H H3T2 0.533382 0.256187 0.121037 0.054 Uiso calc U P R 0.316(7) E 2
C C4T 0.635(2) 0.232(2) 0.2368(14) 0.200(14) Uiso d . P D 0.316(7) E 2
H H4T1 0.66515 0.297913 0.268213 0.241 Uiso calc U P R 0.316(7) E 2
H H4T2 0.605975 0.194937 0.271808 0.241 Uiso calc U P R 0.316(7) E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9A C1A N1A . . 117.2(3) ?
C9A C1A C13A . . 122.5(3) ?
N1A C1A C13A . . 120.1(3) ?
C25A N1A C1A . . 121.3(3) ?
C25A N1A C2A . . 106.8(2) ?
C1A N1A C2A . . 122.1(3) ?
C24A C2A N1A 2 . 109.5(3) ?
C24A C2A C3A 2 . 136.7(3) ?
N1A C2A C3A . . 113.8(3) ?
C4A C3A C8A . . 117.1(3) ?
C4A C3A C2A . . 124.6(3) ?
C8A C3A C2A . . 118.3(3) ?
C5A C4A C3A . . 121.9(3) ?
C5A C4A Cl1A . . 117.6(3) ?
C3A C4A Cl1A . . 120.4(3) ?
C4A C5A C6A . . 121.4(3) ?
C4A C5A H5A . . 119.3 ?
C6A C5A H5A . . 119.3 ?
C7A C6A C5A . . 117.3(3) ?
C7A C6A C26C . . 123.4(3) ?
C5A C6A C26C . . 119.3(3) ?
C7A C6A C26A . . 123.4(3) ?
C5A C6A C26A . . 119.3(3) ?
C8A C7A C6A . . 122.3(3) ?
C8A C7A H7A . . 118.8 ?
C6A C7A H7A . . 118.8 ?
C7A C8A C3A . . 119.8(3) ?
C7A C8A C9A . . 121.8(3) ?
C3A C8A C9A . . 118.3(3) ?
C1A C9A C10A . . 118.1(3) ?
C1A C9A C8A . . 119.1(3) ?
C10A C9A C8A . . 122.8(3) ?
C11A C10A C9A . . 121.0(3) ?
C11A C10A H10A . . 119.5 ?
C9A C10A H10A . . 119.5 ?
C12A C11A C10A . . 118.3(3) ?
C12A C11A C30A . . 117.3(6) ?
C10A C11A C30A . . 124.4(6) ?
C12A C11A C30E . . 131.6(12) ?
C10A C11A C30E . . 109.7(11) ?
C12A C11A C30C . . 126.(3) ?
C10A C11A C30C . . 116.(3) ?
C11A C12A C13A . . 124.1(3) ?
C11A C12A H12A . . 117.9 ?
C13A C12A H12A . . 117.9 ?
C12A C13A C1A . . 114.7(3) ?
C12A C13A C14A . . 117.5(3) ?
C1A C13A C14A . . 127.1(3) ?
C23A C14A C15A . . 117.5(3) ?
C23A C14A C13A . . 129.0(3) ?
C15A C14A C13A . . 113.5(3) ?
C16A C15A C14A . . 123.2(3) ?
C16A C15A H15A . . 118.4 ?
C14A C15A H15A . . 118.4 ?
C15A C16A C17A . . 120.5(3) ?
C15A C16A H16A . . 119.7 ?
C17A C16A H16A . . 119.7 ?
C16A C17A C18A . . 121.7(3) ?
C16A C17A C22A . . 118.6(3) ?
C18A C17A C22A . . 119.6(3) ?
C19A C18A C17A . . 121.4(4) ?
C19A C18A H18A . . 119.3 ?
C17A C18A H18A . . 119.3 ?
C18A C19A C20A . . 119.5(4) ?
C18A C19A H19A . . 120.2 ?
C20A C19A H19A . . 120.2 ?
C21A C20A C19A . . 120.8(4) ?
C21A C20A H20A . . 119.6 ?
C19A C20A H20A . . 119.6 ?
C20A C21A C22A . . 121.6(3) ?
C20A C21A H21A . . 119.2 ?
C22A C21A H21A . . 119.2 ?
C21A C22A C17A . . 116.7(3) ?
C21A C22A C23A . . 123.0(3) ?
C17A C22A C23A . . 120.3(3) ?
C14A C23A C22A . . 119.3(3) ?
C14A C23A C24A . . 118.7(3) ?
C22A C23A C24A . . 121.5(3) ?
C25A C24A C2A . 2 103.3(3) ?
C25A C24A C23A . . 119.9(3) ?
C2A C24A C23A 2 . 136.1(3) ?
C25A C25A N1A 2 . 108.1(4) ?
C25A C25A C24A 2 . 112.2(4) ?
N1A C25A C24A . . 139.7(3) ?
C27A C26A C29A . . 109.8(4) ?
C27A C26A C6A . . 112.3(3) ?
C29A C26A C6A . . 109.6(4) ?
C27A C26A C28A . . 106.4(4) ?
C29A C26A C28A . . 110.8(5) ?
C6A C26A C28A . . 108.0(4) ?
C26A C27A H27A . . 109.5 ?
C26A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C26A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C26A C28A H28A . . 109.5 ?
C26A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C26A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C26A C29A H29A . . 109.5 ?
C26A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C26A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C29C C26C C6A . . 116.4(18) ?
C29C C26C C28C . . 113.(2) ?
C6A C26C C28C . . 114.(2) ?
C29C C26C C27C . . 103.7(19) ?
C6A C26C C27C . . 103.6(17) ?
C28C C26C C27C . . 104.(2) ?
C26C C27C H27G . . 109.5 ?
C26C C27C H27H . . 109.5 ?
H27G C27C H27H . . 109.5 ?
C26C C27C H27I . . 109.5 ?
H27G C27C H27I . . 109.5 ?
H27H C27C H27I . . 109.5 ?
C26C C28C H28G . . 109.5 ?
C26C C28C H28H . . 109.5 ?
H28G C28C H28H . . 109.5 ?
C26C C28C H28I . . 109.5 ?
H28G C28C H28I . . 109.5 ?
H28H C28C H28I . . 109.5 ?
C26C C29C H29G . . 109.5 ?
C26C C29C H29H . . 109.5 ?
H29G C29C H29H . . 109.5 ?
C26C C29C H29I . . 109.5 ?
H29G C29C H29I . . 109.5 ?
H29H C29C H29I . . 109.5 ?
C31A C30A C11A . . 115.3(5) ?
C31A C30A H30A . . 108.5 ?
C11A C30A H30A . . 108.5 ?
C31A C30A H30B . . 108.5 ?
C11A C30A H30B . . 108.5 ?
H30A C30A H30B . . 107.5 ?
C30A C31A C32A . . 113.5(4) ?
C30A C31A H31A . . 108.9 ?
C32A C31A H31A . . 108.9 ?
C30A C31A H31B . . 108.9 ?
C32A C31A H31B . . 108.9 ?
H31A C31A H31B . . 107.7 ?
C33A C32A C31A . . 114.8(6) ?
C33A C32A H32A . . 108.6 ?
C31A C32A H32A . . 108.6 ?
C33A C32A H32B . . 108.6 ?
C31A C32A H32B . . 108.6 ?
H32A C32A H32B . . 107.5 ?
C32A C33A C34A . . 115.8(7) ?
C32A C33A H33A . . 108.3 ?
C34A C33A H33A . . 108.3 ?
C32A C33A H33B . . 108.3 ?
C34A C33A H33B . . 108.3 ?
H33A C33A H33B . . 107.4 ?
C35A C34A C33A . . 120.3(6) ?
C35A C34A H34A . . 107.3 ?
C33A C34A H34A . . 107.3 ?
C35A C34A H34B . . 107.3 ?
C33A C34A H34B . . 107.3 ?
H34A C34A H34B . . 106.9 ?
C34A C35A C36A . . 116.5(6) ?
C34A C35A H35A . . 108.2 ?
C36A C35A H35A . . 108.2 ?
C34A C35A H35B . . 108.2 ?
C36A C35A H35B . . 108.2 ?
H35A C35A H35B . . 107.3 ?
C37A C36A C35A . . 115.5(7) ?
C37A C36A H36A . . 108.4 ?
C35A C36A H36A . . 108.4 ?
C37A C36A H36B . . 108.4 ?
C35A C36A H36B . . 108.4 ?
H36A C36A H36B . . 107.5 ?
C36A C37A H37A . . 109.5 ?
C36A C37A H37B . . 109.5 ?
H37A C37A H37B . . 109.5 ?
C36A C37A H37C . . 109.5 ?
H37A C37A H37C . . 109.5 ?
H37B C37A H37C . . 109.5 ?
C31C C30C C11A . . 107.5(15) ?
C31C C30C H30E . . 110.2 ?
C11A C30C H30E . . 110.2 ?
C31C C30C H30F . . 110.2 ?
C11A C30C H30F . . 110.2 ?
H30E C30C H30F . . 108.5 ?
C30C C31C C32C . . 118.0(17) ?
C30C C31C H31E . . 107.8 ?
C32C C31C H31E . . 107.8 ?
C30C C31C H31F . . 107.8 ?
C32C C31C H31F . . 107.8 ?
H31E C31C H31F . . 107.1 ?
C33C C32C C31C . . 128.1(18) ?
C33C C32C H32E . . 105.3 ?
C31C C32C H32E . . 105.3 ?
C33C C32C H32F . . 105.3 ?
C31C C32C H32F . . 105.3 ?
H32E C32C H32F . . 106.0 ?
C32C C33C C34C . . 114.7(16) ?
C32C C33C H33E . . 108.6 ?
C34C C33C H33E . . 108.6 ?
C32C C33C H33F . . 108.6 ?
C34C C33C H33F . . 108.6 ?
H33E C33C H33F . . 107.6 ?
C35C C34C C33C . . 110.8(14) ?
C35C C34C H34E . . 109.5 ?
C33C C34C H34E . . 109.5 ?
C35C C34C H34F . . 109.5 ?
C33C C34C H34F . . 109.5 ?
H34E C34C H34F . . 108.1 ?
C34C C35C C36C . . 109.0(14) ?
C34C C35C H35E . . 109.9 ?
C36C C35C H35E . . 109.9 ?
C34C C35C H35F . . 109.9 ?
C36C C35C H35F . . 109.9 ?
H35E C35C H35F . . 108.3 ?
C37C C36C C35C . . 108.1(17) ?
C37C C36C H36E . . 110.1 ?
C35C C36C H36E . . 110.1 ?
C37C C36C H36F . . 110.1 ?
C35C C36C H36F . . 110.1 ?
H36E C36C H36F . . 108.4 ?
C36C C37C H37G . . 109.5 ?
C36C C37C H37H . . 109.5 ?
H37G C37C H37H . . 109.5 ?
C36C C37C H37I . . 109.5 ?
H37G C37C H37I . . 109.5 ?
H37H C37C H37I . . 109.5 ?
C11A C30E C31E . . 118.7(16) ?
C11A C30E H30I . . 107.6 ?
C31E C30E H30I . . 107.6 ?
C11A C30E H30J . . 107.6 ?
C31E C30E H30J . . 107.6 ?
H30I C30E H30J . . 107.1 ?
C30E C31E C32E . . 109.6(19) ?
C30E C31E H31I . . 109.7 ?
C32E C31E H31I . . 109.7 ?
C30E C31E H31J . . 109.7 ?
C32E C31E H31J . . 109.7 ?
H31I C31E H31J . . 108.2 ?
C33E C32E C31E . . 118.(2) ?
C33E C32E H32I . . 107.9 ?
C31E C32E H32I . . 107.9 ?
C33E C32E H32J . . 107.9 ?
C31E C32E H32J . . 107.9 ?
H32I C32E H32J . . 107.2 ?
C32E C33E C34E . . 117.(2) ?
C32E C33E H33I . . 108.1 ?
C34E C33E H33I . . 108.1 ?
C32E C33E H33J . . 108.1 ?
C34E C33E H33J . . 108.1 ?
H33I C33E H33J . . 107.3 ?
C35E C34E C33E . . 103.7(16) ?
C35E C34E H34I . . 111.0 ?
C33E C34E H34I . . 111.0 ?
C35E C34E H34J . . 111.0 ?
C33E C34E H34J . . 111.0 ?
H34I C34E H34J . . 109.0 ?
C34E C35E C36E . . 110.7(19) ?
C34E C35E H35I . . 109.5 ?
C36E C35E H35I . . 109.5 ?
C34E C35E H35J . . 109.5 ?
C36E C35E H35J . . 109.5 ?
H35I C35E H35J . . 108.1 ?
C37E C36E C35E . . 107.6(19) ?
C37E C36E H36I . . 110.2 ?
C35E C36E H36I . . 110.2 ?
C37E C36E H36J . . 110.2 ?
C35E C36E H36J . . 110.2 ?
H36I C36E H36J . . 108.5 ?
C36E C37E H37M . . 109.5 ?
C36E C37E H37N . . 109.5 ?
H37M C37E H37N . . 109.5 ?
C36E C37E H37O . . 109.5 ?
H37M C37E H37O . . 109.5 ?
H37N C37E H37O . . 109.5 ?
C9B C1B N1B . . 117.3(3) ?
C9B C1B C13B . . 121.9(3) ?
N1B C1B C13B . . 120.7(3) ?
C25B N1B C1B . . 121.8(3) ?
C25B N1B C2B . . 106.4(3) ?
C1B N1B C2B . . 122.5(3) ?
C24B C2B N1B 2_666 . 109.2(3) ?
C24B C2B C3B 2_666 . 136.8(3) ?
N1B C2B C3B . . 114.0(3) ?
C4B C3B C8B . . 116.9(3) ?
C4B C3B C2B . . 124.8(3) ?
C8B C3B C2B . . 118.3(3) ?
C5B C4B C3B . . 122.4(3) ?
C5B C4B Cl1B . . 117.3(3) ?
C3B C4B Cl1B . . 120.2(3) ?
C4B C5B C6B . . 120.8(3) ?
C4B C5B H5B . . 119.6 ?
C6B C5B H5B . . 119.6 ?
C7B C6B C5B . . 117.5(3) ?
C7B C6B C26B . . 123.6(4) ?
C5B C6B C26B . . 118.9(3) ?
C6B C7B C8B . . 122.8(4) ?
C6B C7B H7B . . 118.6 ?
C8B C7B H7B . . 118.6 ?
C7B C8B C3B . . 119.5(3) ?
C7B C8B C9B . . 121.1(3) ?
C3B C8B C9B . . 119.3(3) ?
C10B C9B C1B . . 117.9(3) ?
C10B C9B C8B . . 123.4(3) ?
C1B C9B C8B . . 118.6(3) ?
C11B C10B C9B . . 121.9(3) ?
C11B C10B H10B . . 119.0 ?
C9B C10B H10B . . 119.0 ?
C10B C11B C12B . . 117.3(3) ?
C10B C11B C30B . . 123.6(3) ?
C12B C11B C30B . . 119.0(3) ?
C13B C12B C11B . . 124.5(3) ?
C13B C12B H12B . . 117.7 ?
C11B C12B H12B . . 117.7 ?
C12B C13B C1B . . 115.2(3) ?
C12B C13B C14B . . 117.7(3) ?
C1B C13B C14B . . 126.3(3) ?
C23B C14B C15B . . 118.1(3) ?
C23B C14B C13B . . 128.6(3) ?
C15B C14B C13B . . 113.2(3) ?
C16B C15B C14B . . 122.8(4) ?
C16B C15B H15B . . 118.6 ?
C14B C15B H15B . . 118.6 ?
C15B C16B C17B . . 120.8(4) ?
C15B C16B H16B . . 119.6 ?
C17B C16B H16B . . 119.6 ?
C16B C17B C18B . . 121.7(3) ?
C16B C17B C22B . . 118.5(3) ?
C18B C17B C22B . . 119.8(3) ?
C19B C18B C17B . . 121.1(4) ?
C19B C18B H18B . . 119.5 ?
C17B C18B H18B . . 119.5 ?
C18B C19B C20B . . 119.9(4) ?
C18B C19B H19B . . 120.1 ?
C20B C19B H19B . . 120.1 ?
C21B C20B C19B . . 120.5(4) ?
C21B C20B H20B . . 119.8 ?
C19B C20B H20B . . 119.8 ?
C20B C21B C22B . . 122.2(4) ?
C20B C21B H21B . . 118.9 ?
C22B C21B H21B . . 118.9 ?
C21B C22B C17B . . 116.5(3) ?
C21B C22B C23B . . 123.2(3) ?
C17B C22B C23B . . 120.0(3) ?
C14B C23B C22B . . 119.0(3) ?
C14B C23B C24B . . 119.6(3) ?
C22B C23B C24B . . 120.7(3) ?
C25B C24B C2B . 2_666 103.4(3) ?
C25B C24B C23B . . 119.5(3) ?
C2B C24B C23B 2_666 . 136.1(3) ?
C25B C25B N1B 2_666 . 108.6(4) ?
C25B C25B C24B 2_666 . 112.3(4) ?
N1B C25B C24B . . 139.0(3) ?
C27B C26B C6B . . 112.7(3) ?
C27B C26B C29B . . 109.5(4) ?
C6B C26B C29B . . 108.6(3) ?
C27B C26B C28B . . 107.4(4) ?
C6B C26B C28B . . 109.4(3) ?
C29B C26B C28B . . 109.2(3) ?
C26B C27B H27D . . 109.5 ?
C26B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C26B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C26B C28B H28D . . 109.5 ?
C26B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C26B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C26B C29B H29D . . 109.5 ?
C26B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C26B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
C11B C30B C31B . . 116.4(3) ?
C11B C30B H30C . . 108.2 ?
C31B C30B H30C . . 108.2 ?
C11B C30B H30D . . 108.2 ?
C31B C30B H30D . . 108.2 ?
H30C C30B H30D . . 107.3 ?
C30B C31B C32H . . 113.1(4) ?
C30B C31B C32B . . 113.1(4) ?
C30B C31B C32D . . 113.1(4) ?
C30B C31B C32F . . 113.1(4) ?
C30B C31B H31C . . 109.0 ?
C32B C31B H31C . . 109.0 ?
C30B C31B H31D . . 109.0 ?
C32B C31B H31D . . 109.0 ?
H31C C31B H31D . . 107.8 ?
C33B C32B C31B . . 122.0(9) ?
C33B C32B H32C . . 106.8 ?
C31B C32B H32C . . 106.8 ?
C33B C32B H32D . . 106.8 ?
C31B C32B H32D . . 106.8 ?
H32C C32B H32D . . 106.7 ?
C32B C33B C34B . . 114.2(15) ?
C32B C33B H33C . . 108.7 ?
C34B C33B H33C . . 108.7 ?
C32B C33B H33D . . 108.7 ?
C34B C33B H33D . . 108.7 ?
H33C C33B H33D . . 107.6 ?
C33B C34B C35B . . 109.9(16) ?
C33B C34B H34C . . 109.7 ?
C35B C34B H34C . . 109.7 ?
C33B C34B H34D . . 109.7 ?
C35B C34B H34D . . 109.7 ?
H34C C34B H34D . . 108.2 ?
C36B C35B C34B . . 113.6(15) ?
C36B C35B H35C . . 108.9 ?
C34B C35B H35C . . 108.9 ?
C36B C35B H35D . . 108.9 ?
C34B C35B H35D . . 108.9 ?
H35C C35B H35D . . 107.7 ?
C35B C36B C37B . . 112.7(15) ?
C35B C36B H36C . . 109.0 ?
C37B C36B H36C . . 109.0 ?
C35B C36B H36D . . 109.0 ?
C37B C36B H36D . . 109.0 ?
H36C C36B H36D . . 107.8 ?
C36B C37B H37D . . 109.5 ?
C36B C37B H37E . . 109.5 ?
H37D C37B H37E . . 109.5 ?
C36B C37B H37F . . 109.5 ?
H37D C37B H37F . . 109.5 ?
H37E C37B H37F . . 109.5 ?
C31B C32D C33D . . 111.7(9) ?
C31B C32D H32G . . 109.3 ?
C33D C32D H32G . . 109.3 ?
C31B C32D H32H . . 109.3 ?
C33D C32D H32H . . 109.3 ?
H32G C32D H32H . . 107.9 ?
C34D C33D C32D . . 114.6(12) ?
C34D C33D H33G . . 108.6 ?
C32D C33D H33G . . 108.6 ?
C34D C33D H33H . . 108.6 ?
C32D C33D H33H . . 108.6 ?
H33G C33D H33H . . 107.6 ?
C33D C34D C35D . . 112.8(15) ?
C33D C34D H34G . . 109.0 ?
C35D C34D H34G . . 109.0 ?
C33D C34D H34H . . 109.0 ?
C35D C34D H34H . . 109.0 ?
H34G C34D H34H . . 107.8 ?
C36D C35D C34D . . 111.4(13) ?
C36D C35D H35G . . 109.3 ?
C34D C35D H35G . . 109.3 ?
C36D C35D H35H . . 109.3 ?
C34D C35D H35H . . 109.3 ?
H35G C35D H35H . . 108.0 ?
C37D C36D C35D . . 101.9(16) ?
C37D C36D H36G . . 111.4 ?
C35D C36D H36G . . 111.4 ?
C37D C36D H36H . . 111.4 ?
C35D C36D H36H . . 111.4 ?
H36G C36D H36H . . 109.2 ?
C36D C37D H37J . . 109.5 ?
C36D C37D H37K . . 109.5 ?
H37J C37D H37K . . 109.5 ?
C36D C37D H37L . . 109.5 ?
H37J C37D H37L . . 109.5 ?
H37K C37D H37L . . 109.5 ?
C33F C32F C31B . . 118.7(13) ?
C33F C32F H32K . . 107.6 ?
C31B C32F H32K . . 107.6 ?
C33F C32F H32L . . 107.6 ?
C31B C32F H32L . . 107.6 ?
H32K C32F H32L . . 107.1 ?
C34F C33F C32F . . 116.(2) ?
C34F C33F H33K . . 108.2 ?
C32F C33F H33K . . 108.2 ?
C34F C33F H33L . . 108.2 ?
C32F C33F H33L . . 108.2 ?
H33K C33F H33L . . 107.4 ?
C33F C34F C35F . . 111.(2) ?
C33F C34F H34K . . 109.4 ?
C35F C34F H34K . . 109.4 ?
C33F C34F H34L . . 109.4 ?
C35F C34F H34L . . 109.4 ?
H34K C34F H34L . . 108.0 ?
C36F C35F C34F . . 113.(2) ?
C36F C35F H35K . . 109.0 ?
C34F C35F H35K . . 109.0 ?
C36F C35F H35L . . 109.0 ?
C34F C35F H35L . . 109.0 ?
H35K C35F H35L . . 107.8 ?
C37F C36F C35F . . 111.(2) ?
C37F C36F H36K . . 109.5 ?
C35F C36F H36K . . 109.5 ?
C37F C36F H36L . . 109.5 ?
C35F C36F H36L . . 109.5 ?
H36K C36F H36L . . 108.1 ?
C36F C37F H37P . . 109.5 ?
C36F C37F H37Q . . 109.5 ?
H37P C37F H37Q . . 109.5 ?
C36F C37F H37R . . 109.5 ?
H37P C37F H37R . . 109.5 ?
H37Q C37F H37R . . 109.5 ?
C31B C32H C33H . . 103.2(7) ?
C31B C32H H32O . . 111.1 ?
C33H C32H H32O . . 111.1 ?
C31B C32H H32P . . 111.1 ?
C33H C32H H32P . . 111.1 ?
H32O C32H H32P . . 109.1 ?
C34H C33H C32H . . 109.4(11) ?
C34H C33H H33O . . 109.8 ?
C32H C33H H33O . . 109.8 ?
C34H C33H H33P . . 109.8 ?
C32H C33H H33P . . 109.8 ?
H33O C33H H33P . . 108.2 ?
C33H C34H C35H . . 114.5(12) ?
C33H C34H H34O . . 108.6 ?
C35H C34H H34O . . 108.6 ?
C33H C34H H34P . . 108.6 ?
C35H C34H H34P . . 108.6 ?
H34O C34H H34P . . 107.6 ?
C36H C35H C34H . . 108.9(13) ?
C36H C35H H35O . . 109.9 ?
C34H C35H H35O . . 109.9 ?
C36H C35H H35P . . 109.9 ?
C34H C35H H35P . . 109.9 ?
H35O C35H H35P . . 108.3 ?
C37H C36H C35H . . 106.5(16) ?
C37H C36H H36O . . 110.4 ?
C35H C36H H36O . . 110.4 ?
C37H C36H H36P . . 110.4 ?
C35H C36H H36P . . 110.4 ?
H36O C36H H36P . . 108.6 ?
C36H C37H H37V . . 109.5 ?
C36H C37H H37W . . 109.5 ?
H37V C37H H37W . . 109.5 ?
C36H C37H H37X . . 109.5 ?
H37V C37H H37X . . 109.5 ?
H37W C37H H37X . . 109.5 ?
C4S O1S C1S . . 106.8(8) ?
O1S C1S C2S . . 103.5(9) ?
O1S C1S H1S1 . . 111.1 ?
C2S C1S H1S1 . . 111.1 ?
O1S C1S H1S2 . . 111.1 ?
C2S C1S H1S2 . . 111.1 ?
H1S1 C1S H1S2 . . 109.0 ?
C3S C2S C1S . . 105.6(8) ?
C3S C2S H2S1 . . 110.6 ?
C1S C2S H2S1 . . 110.6 ?
C3S C2S H2S2 . . 110.6 ?
C1S C2S H2S2 . . 110.6 ?
H2S1 C2S H2S2 . . 108.7 ?
C2S C3S C4S . . 102.6(6) ?
C2S C3S H3S1 . . 111.2 ?
C4S C3S H3S1 . . 111.2 ?
C2S C3S H3S2 . . 111.2 ?
C4S C3S H3S2 . . 111.2 ?
H3S1 C3S H3S2 . . 109.2 ?
O1S C4S C3S . . 106.8(7) ?
O1S C4S H4S1 . . 110.4 ?
C3S C4S H4S1 . . 110.4 ?
O1S C4S H4S2 . . 110.4 ?
C3S C4S H4S2 . . 110.4 ?
H4S1 C4S H4S2 . . 108.6 ?
C4T O1T C1T . . 100.6(17) ?
O1T C1T C2T . . 103.1(18) ?
O1T C1T H1T1 . . 111.1 ?
C2T C1T H1T1 . . 111.1 ?
O1T C1T H1T2 . . 111.1 ?
C2T C1T H1T2 . . 111.1 ?
H1T1 C1T H1T2 . . 109.1 ?
C3T C2T C1T . . 105.4(16) ?
C3T C2T H2T1 . . 110.7 ?
C1T C2T H2T1 . . 110.7 ?
C3T C2T H2T2 . . 110.7 ?
C1T C2T H2T2 . . 110.7 ?
H2T1 C2T H2T2 . . 108.8 ?
C2T C3T C4T . . 100.8(13) ?
C2T C3T H3T1 . . 111.6 ?
C4T C3T H3T1 . . 111.6 ?
C2T C3T H3T2 . . 111.6 ?
C4T C3T H3T2 . . 111.6 ?
H3T1 C3T H3T2 . . 109.4 ?
O1T C4T C3T . . 107.1(16) ?
O1T C4T H4T1 . . 110.3 ?
C3T C4T H4T1 . . 110.3 ?
O1T C4T H4T2 . . 110.3 ?
C3T C4T H4T2 . . 110.3 ?
H4T1 C4T H4T2 . . 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1A C4A . 1.742(3) ?
C1A C9A . 1.395(5) ?
C1A N1A . 1.402(4) ?
C1A C13A . 1.419(5) ?
N1A C25A . 1.375(4) ?
N1A C2A . 1.422(4) ?
C2A C24A 2 1.410(5) ?
C2A C3A . 1.450(5) ?
C3A C4A . 1.406(5) ?
C3A C8A . 1.414(4) ?
C4A C5A . 1.369(5) ?
C5A C6A . 1.395(5) ?
C5A H5A . 0.95 ?
C6A C7A . 1.392(5) ?
C6A C26C . 1.530(5) ?
C6A C26A . 1.530(5) ?
C7A C8A . 1.391(5) ?
C7A H7A . 0.95 ?
C8A C9A . 1.482(5) ?
C9A C10A . 1.403(4) ?
C10A C11A . 1.383(5) ?
C10A H10A . 0.95 ?
C11A C12A . 1.383(5) ?
C11A C30A . 1.521(5) ?
C11A C30E . 1.526(9) ?
C11A C30C . 1.527(10) ?
C12A C13A . 1.400(4) ?
C12A H12A . 0.95 ?
C13A C14A . 1.509(5) ?
C14A C23A . 1.401(4) ?
C14A C15A . 1.429(5) ?
C15A C16A . 1.364(5) ?
C15A H15A . 0.95 ?
C16A C17A . 1.394(5) ?
C16A H16A . 0.95 ?
C17A C18A . 1.417(5) ?
C17A C22A . 1.428(5) ?
C18A C19A . 1.344(5) ?
C18A H18A . 0.95 ?
C19A C20A . 1.403(6) ?
C19A H19A . 0.95 ?
C20A C21A . 1.369(5) ?
C20A H20A . 0.95 ?
C21A C22A . 1.412(5) ?
C21A H21A . 0.95 ?
C22A C23A . 1.445(5) ?
C23A C24A . 1.480(5) ?
C24A C25A . 1.406(5) ?
C25A C25A 2 1.355(6) ?
C26A C27A . 1.522(6) ?
C26A C29A . 1.522(7) ?
C26A C28A . 1.554(7) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
C26C C29C . 1.523(19) ?
C26C C28C . 1.54(2) ?
C26C C27C . 1.579(19) ?
C27C H27G . 0.98 ?
C27C H27H . 0.98 ?
C27C H27I . 0.98 ?
C28C H28G . 0.98 ?
C28C H28H . 0.98 ?
C28C H28I . 0.98 ?
C29C H29G . 0.98 ?
C29C H29H . 0.98 ?
C29C H29I . 0.98 ?
C30A C31A . 1.517(10) ?
C30A H30A . 0.99 ?
C30A H30B . 0.99 ?
C31A C32A . 1.554(7) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.355(9) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A C34A . 1.590(9) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A C35A . 1.473(8) ?
C34A H34A . 0.99 ?
C34A H34B . 0.99 ?
C35A C36A . 1.518(8) ?
C35A H35A . 0.99 ?
C35A H35B . 0.99 ?
C36A C37A . 1.487(9) ?
C36A H36A . 0.99 ?
C36A H36B . 0.99 ?
C37A H37A . 0.98 ?
C37A H37B . 0.98 ?
C37A H37C . 0.98 ?
C30C C31C . 1.521(18) ?
C30C H30E . 0.99 ?
C30C H30F . 0.99 ?
C31C C32C . 1.563(17) ?
C31C H31E . 0.99 ?
C31C H31F . 0.99 ?
C32C C33C . 1.312(16) ?
C32C H32E . 0.99 ?
C32C H32F . 0.99 ?
C33C C34C . 1.640(17) ?
C33C H33E . 0.99 ?
C33C H33F . 0.99 ?
C34C C35C . 1.535(17) ?
C34C H34E . 0.99 ?
C34C H34F . 0.99 ?
C35C C36C . 1.563(17) ?
C35C H35E . 0.99 ?
C35C H35F . 0.99 ?
C36C C37C . 1.542(17) ?
C36C H36E . 0.99 ?
C36C H36F . 0.99 ?
C37C H37G . 0.98 ?
C37C H37H . 0.98 ?
C37C H37I . 0.98 ?
C30E C31E . 1.526(19) ?
C30E H30I . 0.99 ?
C30E H30J . 0.99 ?
C31E C32E . 1.584(18) ?
C31E H31I . 0.99 ?
C31E H31J . 0.99 ?
C32E C33E . 1.329(18) ?
C32E H32I . 0.99 ?
C32E H32J . 0.99 ?
C33E C34E . 1.647(19) ?
C33E H33I . 0.99 ?
C33E H33J . 0.99 ?
C34E C35E . 1.536(18) ?
C34E H34I . 0.99 ?
C34E H34J . 0.99 ?
C35E C36E . 1.553(18) ?
C35E H35I . 0.99 ?
C35E H35J . 0.99 ?
C36E C37E . 1.542(17) ?
C36E H36I . 0.99 ?
C36E H36J . 0.99 ?
C37E H37M . 0.98 ?
C37E H37N . 0.98 ?
C37E H37O . 0.98 ?
Cl1B C4B . 1.746(4) ?
C1B C9B . 1.401(5) ?
C1B N1B . 1.404(4) ?
C1B C13B . 1.419(5) ?
N1B C25B . 1.376(4) ?
N1B C2B . 1.426(4) ?
C2B C24B 2_666 1.408(5) ?
C2B C3B . 1.445(4) ?
C3B C4B . 1.409(5) ?
C3B C8B . 1.412(5) ?
C4B C5B . 1.373(5) ?
C5B C6B . 1.394(5) ?
C5B H5B . 0.95 ?
C6B C7B . 1.386(5) ?
C6B C26B . 1.533(5) ?
C7B C8B . 1.397(5) ?
C7B H7B . 0.95 ?
C8B C9B . 1.478(5) ?
C9B C10B . 1.398(5) ?
C10B C11B . 1.384(5) ?
C10B H10B . 0.95 ?
C11B C12B . 1.390(5) ?
C11B C30B . 1.512(5) ?
C12B C13B . 1.390(5) ?
C12B H12B . 0.95 ?
C13B C14B . 1.517(5) ?
C14B C23B . 1.405(5) ?
C14B C15B . 1.422(5) ?
C15B C16B . 1.350(5) ?
C15B H15B . 0.95 ?
C16B C17B . 1.398(5) ?
C16B H16B . 0.95 ?
C17B C18B . 1.416(5) ?
C17B C22B . 1.430(5) ?
C18B C19B . 1.344(5) ?
C18B H18B . 0.95 ?
C19B C20B . 1.400(5) ?
C19B H19B . 0.95 ?
C20B C21B . 1.362(5) ?
C20B H20B . 0.95 ?
C21B C22B . 1.404(5) ?
C21B H21B . 0.95 ?
C22B C23B . 1.438(5) ?
C23B C24B . 1.470(5) ?
C24B C25B . 1.406(4) ?
C25B C25B 2_666 1.337(7) ?
C26B C27B . 1.507(6) ?
C26B C29B . 1.538(6) ?
C26B C28B . 1.539(5) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?
C30B C31B . 1.512(5) ?
C30B H30C . 0.99 ?
C30B H30D . 0.99 ?
C31B C32H . 1.522(6) ?
C31B C32B . 1.522(6) ?
C31B C32D . 1.522(6) ?
C31B C32F . 1.522(6) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B C33B . 1.499(13) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B C34B . 1.505(16) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34B C35B . 1.570(19) ?
C34B H34C . 0.99 ?
C34B H34D . 0.99 ?
C35B C36B . 1.523(14) ?
C35B H35C . 0.99 ?
C35B H35D . 0.99 ?
C36B C37B . 1.523(16) ?
C36B H36C . 0.99 ?
C36B H36D . 0.99 ?
C37B H37D . 0.98 ?
C37B H37E . 0.98 ?
C37B H37F . 0.98 ?
C32D C33D . 1.541(12) ?
C32D H32G . 0.99 ?
C32D H32H . 0.99 ?
C33D C34D . 1.523(15) ?
C33D H33G . 0.99 ?
C33D H33H . 0.99 ?
C34D C35D . 1.547(16) ?
C34D H34G . 0.99 ?
C34D H34H . 0.99 ?
C35D C36D . 1.524(16) ?
C35D H35G . 0.99 ?
C35D H35H . 0.99 ?
C36D C37D . 1.508(19) ?
C36D H36G . 0.99 ?
C36D H36H . 0.99 ?
C37D H37J . 0.98 ?
C37D H37K . 0.98 ?
C37D H37L . 0.98 ?
C32F C33F . 1.520(15) ?
C32F H32K . 0.99 ?
C32F H32L . 0.99 ?
C33F C34F . 1.512(17) ?
C33F H33K . 0.99 ?
C33F H33L . 0.99 ?
C34F C35F . 1.56(2) ?
C34F H34K . 0.99 ?
C34F H34L . 0.99 ?
C35F C36F . 1.508(19) ?
C35F H35K . 0.99 ?
C35F H35L . 0.99 ?
C36F C37F . 1.49(2) ?
C36F H36K . 0.99 ?
C36F H36L . 0.99 ?
C37F H37P . 0.98 ?
C37F H37Q . 0.98 ?
C37F H37R . 0.98 ?
C32H C33H . 1.585(13) ?
C32H H32O . 0.99 ?
C32H H32P . 0.99 ?
C33H C34H . 1.512(15) ?
C33H H33O . 0.99 ?
C33H H33P . 0.99 ?
C34H C35H . 1.557(16) ?
C34H H34O . 0.99 ?
C34H H34P . 0.99 ?
C35H C36H . 1.510(16) ?
C35H H35O . 0.99 ?
C35H H35P . 0.99 ?
C36H C37H . 1.472(18) ?
C36H H36O . 0.99 ?
C36H H36P . 0.99 ?
C37H H37V . 0.98 ?
C37H H37W . 0.98 ?
C37H H37X . 0.98 ?
O1S C4S . 1.338(10) ?
O1S C1S . 1.391(14) ?
C1S C2S . 1.537(14) ?
C1S H1S1 . 0.99 ?
C1S H1S2 . 0.99 ?
C2S C3S . 1.440(10) ?
C2S H2S1 . 0.99 ?
C2S H2S2 . 0.99 ?
C3S C4S . 1.541(11) ?
C3S H3S1 . 0.99 ?
C3S H3S2 . 0.99 ?
C4S H4S1 . 0.99 ?
C4S H4S2 . 0.99 ?
O1T C4T . 1.370(19) ?
O1T C1T . 1.41(2) ?
C1T C2T . 1.52(2) ?
C1T H1T1 . 0.99 ?
C1T H1T2 . 0.99 ?
C2T C3T . 1.420(19) ?
C2T H2T1 . 0.99 ?
C2T H2T2 . 0.99 ?
C3T C4T . 1.59(2) ?
C3T H3T1 . 0.99 ?
C3T H3T2 . 0.99 ?
C4T H4T1 . 0.99 ?
C4T H4T2 . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9A C1A N1A C25A . . . . -153.4(3) ?
C13A C1A N1A C25A . . . . 22.6(5) ?
C9A C1A N1A C2A . . . . -12.1(5) ?
C13A C1A N1A C2A . . . . 164.0(3) ?
C25A N1A C2A C24A . . . 2 2.0(4) ?
C1A N1A C2A C24A . . . 2 -144.1(3) ?
C25A N1A C2A C3A . . . . -178.4(3) ?
C1A N1A C2A C3A . . . . 35.5(4) ?
C24A C2A C3A C4A 2 . . . -32.9(6) ?
N1A C2A C3A C4A . . . . 147.6(3) ?
C24A C2A C3A C8A 2 . . . 148.5(4) ?
N1A C2A C3A C8A . . . . -31.0(4) ?
C8A C3A C4A C5A . . . . -4.5(5) ?
C2A C3A C4A C5A . . . . 176.8(3) ?
C8A C3A C4A Cl1A . . . . 172.4(3) ?
C2A C3A C4A Cl1A . . . . -6.2(5) ?
C3A C4A C5A C6A . . . . 1.3(6) ?
Cl1A C4A C5A C6A . . . . -175.7(3) ?
C4A C5A C6A C7A . . . . 2.4(5) ?
C4A C5A C6A C26C . . . . -179.5(4) ?
C4A C5A C6A C26A . . . . -179.5(4) ?
C5A C6A C7A C8A . . . . -2.7(5) ?
C26C C6A C7A C8A . . . . 179.2(4) ?
C26A C6A C7A C8A . . . . 179.2(4) ?
C6A C7A C8A C3A . . . . -0.6(5) ?
C6A C7A C8A C9A . . . . 176.6(3) ?
C4A C3A C8A C7A . . . . 4.1(5) ?
C2A C3A C8A C7A . . . . -177.1(3) ?
C4A C3A C8A C9A . . . . -173.1(3) ?
C2A C3A C8A C9A . . . . 5.6(5) ?
N1A C1A C9A C10A . . . . 166.4(3) ?
C13A C1A C9A C10A . . . . -9.6(5) ?
N1A C1A C9A C8A . . . . -15.7(5) ?
C13A C1A C9A C8A . . . . 168.4(3) ?
C7A C8A C9A C1A . . . . -158.4(3) ?
C3A C8A C9A C1A . . . . 18.7(5) ?
C7A C8A C9A C10A . . . . 19.4(5) ?
C3A C8A C9A C10A . . . . -163.4(3) ?
C1A C9A C10A C11A . . . . -0.6(5) ?
C8A C9A C10A C11A . . . . -178.5(3) ?
C9A C10A C11A C12A . . . . 7.5(5) ?
C9A C10A C11A C30A . . . . -174.7(4) ?
C9A C10A C11A C30E . . . . -166.1(10) ?
C9A C10A C11A C30C . . . . -176.5(12) ?
C10A C11A C12A C13A . . . . -4.8(5) ?
C30A C11A C12A C13A . . . . 177.2(4) ?
C30E C11A C12A C13A . . . . 167.1(12) ?
C30C C11A C12A C13A . . . . 179.7(15) ?
C11A C12A C13A C1A . . . . -4.6(5) ?
C11A C12A C13A C14A . . . . 166.6(3) ?
C9A C1A C13A C12A . . . . 11.9(5) ?
N1A C1A C13A C12A . . . . -164.0(3) ?
C9A C1A C13A C14A . . . . -158.3(3) ?
N1A C1A C13A C14A . . . . 25.9(5) ?
C12A C13A C14A C23A . . . . 145.6(3) ?
C1A C13A C14A C23A . . . . -44.5(5) ?
C12A C13A C14A C15A . . . . -37.3(4) ?
C1A C13A C14A C15A . . . . 132.6(3) ?
C23A C14A C15A C16A . . . . -1.6(5) ?
C13A C14A C15A C16A . . . . -179.0(3) ?
C14A C15A C16A C17A . . . . 4.7(5) ?
C15A C16A C17A C18A . . . . 176.5(3) ?
C15A C16A C17A C22A . . . . -1.0(5) ?
C16A C17A C18A C19A . . . . -176.2(4) ?
C22A C17A C18A C19A . . . . 1.3(6) ?
C17A C18A C19A C20A . . . . 3.4(6) ?
C18A C19A C20A C21A . . . . -3.5(6) ?
C19A C20A C21A C22A . . . . -1.4(6) ?
C20A C21A C22A C17A . . . . 5.9(5) ?
C20A C21A C22A C23A . . . . -177.0(3) ?
C16A C17A C22A C21A . . . . 171.7(3) ?
C18A C17A C22A C21A . . . . -5.8(5) ?
C16A C17A C22A C23A . . . . -5.5(5) ?
C18A C17A C22A C23A . . . . 177.0(3) ?
C15A C14A C23A C22A . . . . -4.9(5) ?
C13A C14A C23A C22A . . . . 172.1(3) ?
C15A C14A C23A C24A . . . . -177.4(3) ?
C13A C14A C23A C24A . . . . -0.4(5) ?
C21A C22A C23A C14A . . . . -168.5(3) ?
C17A C22A C23A C14A . . . . 8.5(5) ?
C21A C22A C23A C24A . . . . 3.7(5) ?
C17A C22A C23A C24A . . . . -179.3(3) ?
C14A C23A C24A C25A . . . . 33.3(5) ?
C22A C23A C24A C25A . . . . -139.0(3) ?
C14A C23A C24A C2A . . . 2 -158.9(4) ?
C22A C23A C24A C2A . . . 2 28.8(6) ?
C1A N1A C25A C25A . . . 2 145.9(4) ?
C2A N1A C25A C25A . . . 2 -0.5(5) ?
C1A N1A C25A C24A . . . . -35.9(6) ?
C2A N1A C25A C24A . . . . 177.7(4) ?
C2A C24A C25A C25A 2 . . 2 -2.4(5) ?
C23A C24A C25A C25A . . . 2 168.9(4) ?
C2A C24A C25A N1A 2 . . . 179.4(4) ?
C23A C24A C25A N1A . . . . -9.2(6) ?
C7A C6A C26A C27A . . . . -2.3(6) ?
C5A C6A C26A C27A . . . . 179.7(4) ?
C7A C6A C26A C29A . . . . -124.6(5) ?
C5A C6A C26A C29A . . . . 57.4(5) ?
C7A C6A C26A C28A . . . . 114.7(5) ?
C5A C6A C26A C28A . . . . -63.4(5) ?
C7A C6A C26C C29C . . . . -179.(2) ?
C5A C6A C26C C29C . . . . 3.(2) ?
C7A C6A C26C C28C . . . . 46.(2) ?
C5A C6A C26C C28C . . . . -132.(2) ?
C7A C6A C26C C27C . . . . -66.0(16) ?
C5A C6A C26C C27C . . . . 115.9(16) ?
C12A C11A C30A C31A . . . . -60.3(9) ?
C10A C11A C30A C31A . . . . 121.9(8) ?
C11A C30A C31A C32A . . . . 179.6(7) ?
C30A C31A C32A C33A . . . . 71.8(9) ?
C31A C32A C33A C34A . . . . 178.0(6) ?
C32A C33A C34A C35A . . . . -178.9(7) ?
C33A C34A C35A C36A . . . . -176.2(8) ?
C34A C35A C36A C37A . . . . -174.6(9) ?
C12A C11A C30C C31C . . . . -102.(4) ?
C10A C11A C30C C31C . . . . 82.(4) ?
C11A C30C C31C C32C . . . . -163.(3) ?
C30C C31C C32C C33C . . . . -155.(4) ?
C31C C32C C33C C34C . . . . 118.(2) ?
C32C C33C C34C C35C . . . . 69.(2) ?
C33C C34C C35C C36C . . . . 122.5(19) ?
C34C C35C C36C C37C . . . . 176.(3) ?
C12A C11A C30E C31E . . . . -100.(2) ?
C10A C11A C30E C31E . . . . 72.(3) ?
C11A C30E C31E C32E . . . . 137.(2) ?
C30E C31E C32E C33E . . . . 86.(3) ?
C31E C32E C33E C34E . . . . 129.(3) ?
C32E C33E C34E C35E . . . . -161.(3) ?
C33E C34E C35E C36E . . . . -147.(3) ?
C34E C35E C36E C37E . . . . 156.(4) ?
C9B C1B N1B C25B . . . . 154.4(3) ?
C13B C1B N1B C25B . . . . -22.1(5) ?
C9B C1B N1B C2B . . . . 12.3(4) ?
C13B C1B N1B C2B . . . . -164.2(3) ?
C25B N1B C2B C24B . . . 2_666 -1.9(3) ?
C1B N1B C2B C24B . . . 2_666 145.1(3) ?
C25B N1B C2B C3B . . . . 179.0(3) ?
C1B N1B C2B C3B . . . . -34.0(4) ?
C24B C2B C3B C4B 2_666 . . . 32.0(6) ?
N1B C2B C3B C4B . . . . -149.2(3) ?
C24B C2B C3B C8B 2_666 . . . -149.9(4) ?
N1B C2B C3B C8B . . . . 28.9(4) ?
C8B C3B C4B C5B . . . . 3.9(5) ?
C2B C3B C4B C5B . . . . -178.0(3) ?
C8B C3B C4B Cl1B . . . . -173.3(2) ?
C2B C3B C4B Cl1B . . . . 4.8(5) ?
C3B C4B C5B C6B . . . . -2.2(5) ?
Cl1B C4B C5B C6B . . . . 175.1(3) ?
C4B C5B C6B C7B . . . . -0.6(5) ?
C4B C5B C6B C26B . . . . -177.7(3) ?
C5B C6B C7B C8B . . . . 1.6(5) ?
C26B C6B C7B C8B . . . . 178.5(3) ?
C6B C7B C8B C3B . . . . 0.2(5) ?
C6B C7B C8B C9B . . . . -176.1(3) ?
C4B C3B C8B C7B . . . . -2.9(5) ?
C2B C3B C8B C7B . . . . 178.9(3) ?
C4B C3B C8B C9B . . . . 173.5(3) ?
C2B C3B C8B C9B . . . . -4.8(5) ?
N1B C1B C9B C10B . . . . -166.5(3) ?
C13B C1B C9B C10B . . . . 10.0(5) ?
N1B C1B C9B C8B . . . . 14.0(4) ?
C13B C1B C9B C8B . . . . -169.5(3) ?
C7B C8B C9B C10B . . . . -20.9(5) ?
C3B C8B C9B C10B . . . . 162.8(3) ?
C7B C8B C9B C1B . . . . 158.6(3) ?
C3B C8B C9B C1B . . . . -17.7(5) ?
C1B C9B C10B C11B . . . . -0.6(5) ?
C8B C9B C10B C11B . . . . 178.9(3) ?
C9B C10B C11B C12B . . . . -6.0(5) ?
C9B C10B C11B C30B . . . . 174.8(3) ?
C10B C11B C12B C13B . . . . 3.5(5) ?
C30B C11B C12B C13B . . . . -177.2(3) ?
C11B C12B C13B C1B . . . . 5.1(5) ?
C11B C12B C13B C14B . . . . -165.4(3) ?
C9B C1B C13B C12B . . . . -12.0(5) ?
N1B C1B C13B C12B . . . . 164.4(3) ?
C9B C1B C13B C14B . . . . 157.6(3) ?
N1B C1B C13B C14B . . . . -26.0(5) ?
C12B C13B C14B C23B . . . . -148.0(4) ?
C1B C13B C14B C23B . . . . 42.6(5) ?
C12B C13B C14B C15B . . . . 35.7(4) ?
C1B C13B C14B C15B . . . . -133.6(4) ?
C23B C14B C15B C16B . . . . -2.3(5) ?
C13B C14B C15B C16B . . . . 174.4(3) ?
C14B C15B C16B C17B . . . . -5.7(6) ?
C15B C16B C17B C18B . . . . -170.5(4) ?
C15B C16B C17B C22B . . . . 6.4(5) ?
C16B C17B C18B C19B . . . . 174.5(4) ?
C22B C17B C18B C19B . . . . -2.4(5) ?
C17B C18B C19B C20B . . . . -0.2(6) ?
C18B C19B C20B C21B . . . . 1.0(6) ?
C19B C20B C21B C22B . . . . 0.8(6) ?
C20B C21B C22B C17B . . . . -3.3(5) ?
C20B C21B C22B C23B . . . . -176.6(3) ?
C16B C17B C22B C21B . . . . -173.0(3) ?
C18B C17B C22B C21B . . . . 4.0(5) ?
C16B C17B C22B C23B . . . . 0.6(5) ?
C18B C17B C22B C23B . . . . 177.6(3) ?
C15B C14B C23B C22B . . . . 9.2(5) ?
C13B C14B C23B C22B . . . . -167.0(3) ?
C15B C14B C23B C24B . . . . 179.3(3) ?
C13B C14B C23B C24B . . . . 3.2(5) ?
C21B C22B C23B C14B . . . . 164.7(3) ?
C17B C22B C23B C14B . . . . -8.4(5) ?
C21B C22B C23B C24B . . . . -5.3(5) ?
C17B C22B C23B C24B . . . . -178.4(3) ?
C14B C23B C24B C25B . . . . -35.5(4) ?
C22B C23B C24B C25B . . . . 134.4(3) ?
C14B C23B C24B C2B . . . 2_666 158.4(4) ?
C22B C23B C24B C2B . . . 2_666 -31.6(6) ?
C1B N1B C25B C25B . . . 2_666 -147.4(4) ?
C2B N1B C25B C25B . . . 2_666 -0.1(4) ?
C1B N1B C25B C24B . . . . 35.5(6) ?
C2B N1B C25B C24B . . . . -177.2(4) ?
C2B C24B C25B C25B 2_666 . . 2_666 3.1(5) ?
C23B C24B C25B C25B . . . 2_666 -167.0(4) ?
C2B C24B C25B N1B 2_666 . . . -179.9(4) ?
C23B C24B C25B N1B . . . . 10.0(6) ?
C7B C6B C26B C27B . . . . 4.6(5) ?
C5B C6B C26B C27B . . . . -178.5(4) ?
C7B C6B C26B C29B . . . . -116.9(4) ?
C5B C6B C26B C29B . . . . 60.0(5) ?
C7B C6B C26B C28B . . . . 124.0(4) ?
C5B C6B C26B C28B . . . . -59.1(5) ?
C10B C11B C30B C31B . . . . -16.6(5) ?
C12B C11B C30B C31B . . . . 164.1(3) ?
C11B C30B C31B C32H . . . . -167.1(3) ?
C11B C30B C31B C32B . . . . -167.1(3) ?
C11B C30B C31B C32D . . . . -167.1(3) ?
C11B C30B C31B C32F . . . . -167.1(3) ?
C30B C31B C32B C33B . . . . 161.0(13) ?
C31B C32B C33B C34B . . . . 171.4(16) ?
C32B C33B C34B C35B . . . . -164.6(19) ?
C33B C34B C35B C36B . . . . 83.(3) ?
C34B C35B C36B C37B . . . . 75.(3) ?
C30B C31B C32D C33D . . . . -177.1(17) ?
C31B C32D C33D C34D . . . . -161.(2) ?
C32D C33D C34D C35D . . . . -174.(2) ?
C33D C34D C35D C36D . . . . 81.(3) ?
C34D C35D C36D C37D . . . . 178.(2) ?
C30B C31B C32F C33F . . . . 177.(3) ?
C31B C32F C33F C34F . . . . -167.(3) ?
C32F C33F C34F C35F . . . . -95.(4) ?
C33F C34F C35F C36F . . . . -56.(4) ?
C34F C35F C36F C37F . . . . 176.(3) ?
C30B C31B C32H C33H . . . . -168.6(12) ?
C31B C32H C33H C34H . . . . -176.6(15) ?
C32H C33H C34H C35H . . . . 173.7(17) ?
C33H C34H C35H C36H . . . . 178.(2) ?
C34H C35H C36H C37H . . . . 165.(2) ?
C4S O1S C1S C2S . . . . -38.0(13) ?
O1S C1S C2S C3S . . . . 23.0(13) ?
C1S C2S C3S C4S . . . . -1.5(11) ?
C1S O1S C4S C3S . . . . 38.1(12) ?
C2S C3S C4S O1S . . . . -21.6(11) ?
C4T O1T C1T C2T . . . . 48.(3) ?
O1T C1T C2T C3T . . . . -36.(3) ?
C1T C2T C3T C4T . . . . 10.(3) ?
C1T O1T C4T C3T . . . . -42.(3) ?
C2T C3T C4T O1T . . . . 19.(3) ?
