#------------------------------------------------------------------------------
#$Date: 2019-11-11 20:05:28 +0200 (Mon, 11 Nov 2019) $
#$Revision: 227201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/57/4035760.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_4035760
loop_
_publ_author_name
'Molina-Muriel, Ricardo'
'Aragay, Gemma'
'Escudero-Adán, Eduardo C'
'Ballester, Pablo'
_publ_section_title
;
 Switching from Negative-Cooperativity to No-Cooperativity in the Binding
 of Ion-Pair Dimers by a Bis(calix[4]pyrrole) Macrocycle.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13507
_journal_page_last               13514
_journal_paper_doi               10.1021/acs.joc.8b02449
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C115 H152 Cl2 F N16'
_chemical_formula_weight         1848.42
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.254(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4090(5)
_cell_length_b                   44.6389(19)
_cell_length_c                   21.1247(8)
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.9280
_cell_measurement_theta_min      2.0220
_cell_volume                     10551.6(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2014
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.1275
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59346
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.279
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       block
_exptl_crystal_F_000             3988
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1691
_refine_ls_number_reflns         19926
_refine_ls_number_restraints     1488
_refine_ls_restrained_S_all      20.289
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0882
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9527
_reflns_number_total             19926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b02449_si_003.cif
_cod_data_source_block           bcalix4cy
_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/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4035760
_shelx_shelxl_version_number     2014/7
_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   0.971
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl1A Cl 0.36700(9) 0.34771(3) 0.90200(5) 0.0479(3) Uani 1 1 d . . . . .
N1A N 0.2458(3) 0.40745(7) 0.95074(14) 0.0350(8) Uani 1 1 d . . . . .
H1A H 0.2862 0.3932 0.9378 0.042 Uiso 1 1 calc R U . . .
C1A C 0.1648(3) 0.42569(10) 0.9108(2) 0.0396(11) Uani 1 1 d . . . . .
N2A N 0.5138(3) 0.38832(7) 1.02346(16) 0.0395(9) Uani 1 1 d . . . . .
H2AN H 0.4750 0.3794 0.9897 0.047 Uiso 1 1 calc R U . . .
C2A C 0.1212(4) 0.44522(10) 0.9502(2) 0.0457(11) Uani 1 1 d . . . . .
H2A H 0.0653 0.4602 0.9367 0.055 Uiso 1 1 calc R U . . .
C3A C 0.1751(3) 0.43889(9) 1.0145(2) 0.0374(10) Uani 1 1 d . . . . .
H3A H 0.1607 0.4489 1.0508 0.045 Uiso 1 1 calc R U . . .
N3A N 0.6022(3) 0.38689(9) 0.88621(19) 0.0556(11) Uani 1 1 d . . . . .
H3A1 H 0.5386 0.3776 0.8913 0.067 Uiso 1 1 calc R U . . .
N4A N 0.3329(3) 0.40757(9) 0.81160(16) 0.0527(10) Uani 1 1 d . . . . .
H4A H 0.3412 0.3918 0.8353 0.063 Uiso 1 1 calc R U . . .
C4A C 0.2519(3) 0.41552(8) 1.01461(18) 0.0316(9) Uani 1 1 d . . . . .
N5A N 0.1997(3) 0.27450(8) 1.07518(17) 0.0347(9) Uani 0.5 1 d . . P A 1
C13A C 0.1997(3) 0.27450(8) 1.07518(17) 0.0347(9) Uani 0.5 1 d . . P A 2
C5A C 0.3297(3) 0.39893(8) 1.06957(17) 0.0307(9) Uani 1 1 d . . . . .
N6A N 0.0855(3) 0.26476(7) 1.05702(19) 0.0528(10) Uani 1 1 d . . . . .
C6A C 0.2951(4) 0.36585(9) 1.06939(18) 0.0332(10) Uani 1 1 d . . . . .
N7A N 0.4287(4) 0.27462(11) 0.70409(19) 0.0572(12) Uani 0.5 1 d . . P B 1
C34A C 0.4287(4) 0.27462(11) 0.70409(19) 0.0572(12) Uani 0.5 1 d . . P B 2
C7A C 0.3799(4) 0.34399(9) 1.09218(19) 0.0412(11) Uani 1 1 d . . . . .
H7A H 0.4593 0.3495 1.1061 0.049 Uiso 1 1 calc R U . . .
N8A N 0.3366(3) 0.26460(8) 0.65808(16) 0.0524(11) Uani 1 1 d . . . . .
C8A C 0.3481(4) 0.31410(9) 1.09445(19) 0.0392(11) Uani 1 1 d . . . . .
H8A H 0.4061 0.2998 1.1093 0.047 Uiso 1 1 calc R U . . .
C9A C 0.2316(4) 0.30575(9) 1.07486(18) 0.0340(10) Uani 1 1 d . . . . .
C10A C 0.1449(4) 0.32711(9) 1.0546(2) 0.0414(11) Uani 1 1 d . . . . .
H10A H 0.0649 0.3216 1.0433 0.050 Uiso 1 1 calc R U . . .
C11A C 0.1779(3) 0.35684(9) 1.0514(2) 0.0388(10) Uani 1 1 d . . . . .
H11A H 0.1194 0.3711 1.0367 0.047 Uiso 1 1 calc R U . . .
C12A C 0.3044(4) 0.41186(9) 1.13323(18) 0.0415(11) Uani 1 1 d . . . . .
H12A H 0.3506 0.4012 1.1690 0.062 Uiso 1 1 calc R U . . .
H12B H 0.2210 0.4098 1.1340 0.062 Uiso 1 1 calc R U . . .
H12C H 0.3260 0.4327 1.1363 0.062 Uiso 1 1 calc R U . . .
C14A C 0.2726(5) 0.2500 1.0870(3) 0.0394(15) Uani 1 2 d S T P . .
H14A H 0.3552 0.2500 1.1005 0.047 Uiso 1 2 calc R U P A 1
C15A C 0.4618(3) 0.40220(9) 1.06961(18) 0.0328(10) Uani 1 1 d . . . . .
C16A C 0.5519(4) 0.41400(9) 1.11360(19) 0.0385(10) Uani 1 1 d . . . . .
H16A H 0.5435 0.4249 1.1499 0.046 Uiso 1 1 calc R U . . .
C17A C 0.6609(4) 0.40697(9) 1.0951(2) 0.0432(11) Uani 1 1 d . . . . .
H17A H 0.7367 0.4124 1.1170 0.052 Uiso 1 1 calc R U . . .
C18A C 0.6348(4) 0.39071(10) 1.0389(2) 0.0441(11) Uani 1 1 d . . . . .
C19A C 0.7157(4) 0.37570(12) 0.9994(3) 0.0614(15) Uani 1 1 d . . . . .
C20A C 0.6850(4) 0.34218(12) 0.9936(3) 0.0776(17) Uani 1 1 d . . . . .
H20A H 0.7409 0.3320 0.9725 0.116 Uiso 1 1 calc R U . . .
H20B H 0.6056 0.3397 0.9688 0.116 Uiso 1 1 calc R U . . .
H20C H 0.6892 0.3339 1.0359 0.116 Uiso 1 1 calc R U . . .
C21A C 0.8465(4) 0.37859(14) 1.0357(3) 0.0832(19) Uani 1 1 d . . . . .
H21A H 0.8985 0.3692 1.0111 0.125 Uiso 1 1 calc R U . . .
H21B H 0.8552 0.3690 1.0771 0.125 Uiso 1 1 calc R U . . .
H21C H 0.8670 0.3994 1.0417 0.125 Uiso 1 1 calc R U . . .
C22A C 0.7046(4) 0.38971(12) 0.9331(2) 0.0582(14) Uani 1 1 d . . . . .
C23A C 0.7825(5) 0.40599(14) 0.9061(3) 0.0774(18) Uani 1 1 d . . . . .
H23A H 0.8591 0.4116 0.9265 0.093 Uiso 1 1 calc R U . . .
C24A C 0.7285(5) 0.41288(13) 0.8425(3) 0.0762(18) Uani 1 1 d . . . . .
H24A H 0.7636 0.4238 0.8136 0.091 Uiso 1 1 calc R U . . .
C25A C 0.6166(4) 0.40116(12) 0.8297(2) 0.0592(14) Uani 1 1 d . . . . .
C26A C 0.5235(4) 0.39916(12) 0.7691(2) 0.0652(15) Uani 1 1 d . . . . .
C27A C 0.4956(5) 0.36593(13) 0.7513(2) 0.0651(16) Uani 1 1 d . . . . .
C28A C 0.3872(5) 0.35696(12) 0.7163(2) 0.0645(15) Uani 1 1 d . . . . .
H28A H 0.3275 0.3711 0.7033 0.077 Uiso 1 1 calc R U . . .
C29A C 0.3648(5) 0.32678(13) 0.6996(2) 0.0669(16) Uani 1 1 d . . . . .
H29A H 0.2911 0.3211 0.6755 0.080 Uiso 1 1 calc R U . . .
C30A C 0.4523(5) 0.30573(14) 0.7189(2) 0.0619(15) Uani 1 1 d . . . . .
C31A C 0.5607(5) 0.31504(16) 0.7516(3) 0.103(3) Uani 1 1 d . . . . .
H31A H 0.6220 0.3012 0.7634 0.124 Uiso 1 1 calc R U . . .
C32A C 0.5810(5) 0.34495(17) 0.7677(3) 0.106(3) Uani 1 1 d . . . . .
H32A H 0.6558 0.3507 0.7904 0.127 Uiso 1 1 calc R U . . .
C33A C 0.5778(5) 0.41300(13) 0.7136(2) 0.0799(18) Uani 1 1 d . . . . .
H33A H 0.5208 0.4116 0.6738 0.120 Uiso 1 1 calc R U . . .
H33B H 0.6489 0.4022 0.7097 0.120 Uiso 1 1 calc R U . . .
H33C H 0.5972 0.4336 0.7231 0.120 Uiso 1 1 calc R U . . .
C35A C 0.4860(6) 0.2500 0.7329(3) 0.063(2) Uani 1 2 d S T P . .
H35A H 0.5525 0.2500 0.7664 0.076 Uiso 1 2 calc R U P B 1
C36A C 0.4120(4) 0.41663(14) 0.7735(2) 0.0612(15) Uani 1 1 d . . . . .
C37A C 0.3677(5) 0.44267(14) 0.7445(2) 0.0665(16) Uani 1 1 d . . . . .
H37A H 0.4026 0.4541 0.7163 0.080 Uiso 1 1 calc R U . . .
C38A C 0.2602(5) 0.44920(12) 0.7646(2) 0.0604(14) Uani 1 1 d . . . . .
H38A H 0.2114 0.4657 0.7516 0.073 Uiso 1 1 calc R U . . .
C39A C 0.2390(4) 0.42731(12) 0.8063(2) 0.0511(12) Uani 1 1 d . . . . .
C40A C 0.1337(4) 0.42188(11) 0.8380(2) 0.0507(12) Uani 1 1 d . . . . .
C41A C 0.0835(4) 0.39020(11) 0.8219(2) 0.0572(13) Uani 1 1 d . . . . .
H41A H 0.0659 0.3875 0.7759 0.086 Uiso 1 1 calc R U . . .
H41B H 0.0118 0.3877 0.8386 0.086 Uiso 1 1 calc R U . . .
H41C H 0.1416 0.3756 0.8410 0.086 Uiso 1 1 calc R U . . .
C42A C 0.0360(4) 0.44412(12) 0.8114(2) 0.0683(15) Uani 1 1 d . . . . .
H42A H 0.0175 0.4427 0.7651 0.102 Uiso 1 1 calc R U . . .
H42B H 0.0629 0.4640 0.8237 0.102 Uiso 1 1 calc R U . . .
H42C H -0.0341 0.4397 0.8284 0.102 Uiso 1 1 calc R U . . .
Cl1B Cl -0.04831(9) 0.34708(2) 0.38473(4) 0.0371(3) Uani 1 1 d . . . . .
N1B N 0.8344(3) 0.40716(7) 0.30824(15) 0.0375(8) Uani 1 1 d . . . . .
H1B H 0.8636 0.3911 0.3275 0.045 Uiso 1 1 calc R U . . .
C1B C 0.8982(4) 0.42714(9) 0.27828(18) 0.0370(10) Uani 1 1 d . . . . .
N2B N 0.7515(3) 0.38606(7) 0.44241(15) 0.0355(8) Uani 1 1 d . . . . .
H2BN H 0.8050 0.3763 0.4274 0.043 Uiso 1 1 calc R U . . .
C2B C 0.8207(4) 0.44920(10) 0.25435(19) 0.0456(12) Uani 1 1 d . . . . .
H2B H 0.8384 0.4659 0.2317 0.055 Uiso 1 1 calc R U . . .
C3B C 0.7090(4) 0.44259(10) 0.26945(19) 0.0478(12) Uani 1 1 d . . . . .
H3B H 0.6401 0.4541 0.2583 0.057 Uiso 1 1 calc R U . . .
N3B N 1.0277(3) 0.38595(7) 0.52038(14) 0.0336(8) Uani 1 1 d . . . . .
H3B1 H 1.0063 0.3771 0.4837 0.040 Uiso 1 1 calc R U . . .
N4B N 1.1141(3) 0.40768(7) 0.38916(15) 0.0341(8) Uani 1 1 d . . . . .
H4B H 1.0657 0.3930 0.3902 0.041 Uiso 1 1 calc R U . . .
C4B C 0.7190(4) 0.41633(9) 0.30329(19) 0.0379(11) Uani 1 1 d . . . . .
N5B N 0.5878(3) 0.27437(8) 0.25507(17) 0.0328(9) Uani 0.5 1 d . . P C 1
C13B C 0.5878(3) 0.27437(8) 0.25507(17) 0.0328(9) Uani 0.5 1 d . . P C 2
C5B C 0.6280(4) 0.39896(9) 0.3325(2) 0.0415(11) Uani 1 1 d . . . . .
N6B N 0.5625(3) 0.26473(7) 0.19330(16) 0.0426(9) Uani 1 1 d . . . . .
C6B C 0.6219(4) 0.36583(10) 0.3115(2) 0.0408(11) Uani 1 1 d . . . . .
C7B C 0.5898(4) 0.34383(10) 0.3520(2) 0.0436(11) Uani 1 1 d . . . . .
H7B H 0.5761 0.3493 0.3924 0.052 Uiso 1 1 calc R U . . .
C8B C 0.5781(4) 0.31431(10) 0.3333(2) 0.0446(11) Uani 1 1 d . . . . .
H8B H 0.5572 0.3000 0.3611 0.053 Uiso 1 1 calc R U . . .
N8B N 1.3926(3) 0.26464(7) 0.41168(16) 0.0451(9) Uani 1 1 d . . . . .
C9B C 0.5975(3) 0.30573(9) 0.27259(19) 0.0356(10) Uani 1 1 d . . . . .
C10B C 0.6275(4) 0.32722(9) 0.23190(19) 0.0387(10) Uani 1 1 d . . . . .
H10B H 0.6395 0.3218 0.1911 0.046 Uiso 1 1 calc R U . . .
C11B C 0.6400(4) 0.35674(9) 0.25102(19) 0.0418(11) Uani 1 1 d . . . . .
H11B H 0.6609 0.3709 0.2229 0.050 Uiso 1 1 calc R U . . .
C12B C 0.5042(4) 0.41237(10) 0.3082(2) 0.0578(14) Uani 1 1 d . . . . .
H12D H 0.4461 0.4015 0.3264 0.087 Uiso 1 1 calc R U . . .
H12E H 0.4847 0.4110 0.2620 0.087 Uiso 1 1 calc R U . . .
H12F H 0.5041 0.4330 0.3209 0.087 Uiso 1 1 calc R U . . .
C14B C 0.6032(5) 0.2500 0.2948(3) 0.0401(15) Uani 1 2 d S T P . .
H14B H 0.6207 0.2500 0.3396 0.048 Uiso 1 2 calc R U P C 1
C15B C 0.6571(4) 0.40088(9) 0.4058(2) 0.0397(11) Uani 1 1 d . . . . .
C16B C 0.5950(4) 0.41403(11) 0.4474(2) 0.0584(14) Uani 1 1 d . . . . .
H16B H 0.5270 0.4258 0.4360 0.070 Uiso 1 1 calc R U . . .
C17B C 0.6519(4) 0.40661(13) 0.5101(2) 0.0678(16) Uani 1 1 d . . . . .
H17B H 0.6282 0.4126 0.5479 0.081 Uiso 1 1 calc R U . . .
C18B C 0.7481(4) 0.38904(10) 0.5065(2) 0.0462(12) Uani 1 1 d . . . . .
C19B C 0.8367(4) 0.37306(10) 0.5583(2) 0.0505(12) Uani 1 1 d . . . . .
C20B C 0.8457(5) 0.33961(11) 0.5409(2) 0.0704(16) Uani 1 1 d . . . . .
H20D H 0.9028 0.3298 0.5738 0.106 Uiso 1 1 calc R U . . .
H20E H 0.8710 0.3379 0.5002 0.106 Uiso 1 1 calc R U . . .
H20F H 0.7690 0.3303 0.5377 0.106 Uiso 1 1 calc R U . . .
C21B C 0.7938(5) 0.37534(13) 0.6230(2) 0.0751(16) Uani 1 1 d . . . . .
H21D H 0.8510 0.3658 0.6564 0.113 Uiso 1 1 calc R U . . .
H21E H 0.7178 0.3655 0.6192 0.113 Uiso 1 1 calc R U . . .
H21F H 0.7859 0.3960 0.6338 0.113 Uiso 1 1 calc R U . . .
C22B C 0.9591(4) 0.38778(9) 0.56689(18) 0.0385(10) Uani 1 1 d . . . . .
C23B C 1.0241(4) 0.40388(9) 0.61706(19) 0.0429(11) Uani 1 1 d . . . . .
H23B H 0.9996 0.4090 0.6551 0.051 Uiso 1 1 calc R U . . .
C24B C 1.1346(4) 0.41125(9) 0.60062(19) 0.0417(11) Uani 1 1 d . . . . .
H24B H 1.1964 0.4218 0.6262 0.050 Uiso 1 1 calc R U . . .
C25B C 1.1344(4) 0.40004(9) 0.54035(19) 0.0369(10) Uani 1 1 d . . . . .
C26B C 1.2335(3) 0.39847(9) 0.5019(2) 0.0393(11) Uani 1 1 d . . . . .
C27B C 1.2600(4) 0.36539(10) 0.4894(2) 0.0410(11) Uani 1 1 d . . . . .
C28B C 1.3084(4) 0.35694(10) 0.4368(2) 0.0431(11) Uani 1 1 d . . . . .
H28B H 1.3231 0.3715 0.4078 0.052 Uiso 1 1 calc R U . . .
C29B C 1.3353(4) 0.32738(10) 0.4268(2) 0.0436(11) Uani 1 1 d . . . . .
H29B H 1.3667 0.3221 0.3909 0.052 Uiso 1 1 calc R U . . .
C30B C 1.3155(4) 0.30570(10) 0.46997(19) 0.0389(10) Uani 1 1 d . . . . .
C31B C 1.2719(4) 0.31423(11) 0.5242(2) 0.0571(14) Uani 1 1 d . . . . .
H31B H 1.2620 0.2999 0.5548 0.069 Uiso 1 1 calc R U . . .
C32B C 1.2434(5) 0.34329(11) 0.5329(2) 0.0599(15) Uani 1 1 d . . . . .
H32B H 1.2120 0.3485 0.5689 0.072 Uiso 1 1 calc R U . . .
C33B C 1.3473(4) 0.41166(12) 0.5432(2) 0.0659(15) Uani 1 1 d . . . . .
H33D H 1.4110 0.4109 0.5196 0.099 Uiso 1 1 calc R U . . .
H33E H 1.3691 0.4002 0.5823 0.099 Uiso 1 1 calc R U . . .
H33F H 1.3330 0.4321 0.5537 0.099 Uiso 1 1 calc R U . . .
C34B C 1.3360(3) 0.27425(8) 0.45926(16) 0.0378(10) Uani 0.5 1 d . . P D 1
N9B N 1.3360(3) 0.27425(8) 0.45926(16) 0.0378(10) Uani 0.5 1 d . . P D 2
C35B C 1.3012(5) 0.2500 0.4889(3) 0.0414(15) Uani 1 2 d S T P . .
H35B H 1.2610 0.2500 0.5231 0.050 Uiso 1 2 calc R U P D 1
C36B C 1.2035(4) 0.41571(9) 0.4393(2) 0.0374(10) Uani 1 1 d . . . . .
C37B C 1.2582(4) 0.43996(10) 0.4188(2) 0.0487(12) Uani 1 1 d . . . . .
H37B H 1.3225 0.4504 0.4427 0.058 Uiso 1 1 calc R U . . .
C38B C 1.2003(4) 0.44651(9) 0.3548(2) 0.0470(12) Uani 1 1 d . . . . .
H38B H 1.2196 0.4621 0.3294 0.056 Uiso 1 1 calc R U . . .
C39B C 1.1118(4) 0.42619(9) 0.3368(2) 0.0382(10) Uani 1 1 d . . . . .
C40B C 1.0259(4) 0.42183(9) 0.27320(19) 0.0437(11) Uani 1 1 d . . . . .
C41B C 1.0408(4) 0.39026(10) 0.2474(2) 0.0538(13) Uani 1 1 d . . . . .
H41D H 1.1219 0.3875 0.2422 0.081 Uiso 1 1 calc R U . . .
H41E H 0.9878 0.3878 0.2065 0.081 Uiso 1 1 calc R U . . .
H41F H 1.0221 0.3757 0.2774 0.081 Uiso 1 1 calc R U . . .
C42B C 1.0601(5) 0.44442(11) 0.2251(2) 0.0647(15) Uani 1 1 d . . . . .
H42D H 1.1421 0.4415 0.2219 0.097 Uiso 1 1 calc R U . . .
H42E H 1.0497 0.4644 0.2398 0.097 Uiso 1 1 calc R U . . .
H42F H 1.0098 0.4415 0.1835 0.097 Uiso 1 1 calc R U . . .
N1C N 0.1595(4) 0.25852(10) 0.8529(2) 0.0584(14) Uani 0.5 1 d D U P E -1
C1C C 0.1357(8) 0.22615(12) 0.8402(3) 0.0626(18) Uani 0.5 1 d D U P E -1
H1CC H 0.1974 0.2181 0.8193 0.075 Uiso 0.5 1 calc R U P E -1
H1CD H 0.0599 0.2240 0.8104 0.075 Uiso 0.5 1 calc R U P E -1
C2C C 0.1317(8) 0.20753(16) 0.9009(3) 0.070(2) Uani 0.5 1 d D U P E -1
H2E H 0.0917 0.2187 0.9299 0.083 Uiso 0.5 1 calc R U P E -1
H2F H 0.2122 0.2030 0.9234 0.083 Uiso 0.5 1 calc R U P E -1
C3C C 0.0631(8) 0.17834(15) 0.8797(5) 0.077(2) Uani 0.5 1 d D U P E -1
H3E H 0.0917 0.1625 0.9101 0.093 Uiso 0.5 1 calc R U P E -1
H3F H 0.0765 0.1723 0.8375 0.093 Uiso 0.5 1 calc R U P E -1
C4C C -0.0715(7) 0.1835(3) 0.8768(7) 0.089(3) Uani 0.5 1 d D U P E -1
H4J H -0.0822 0.2000 0.9041 0.134 Uiso 0.5 1 calc R U P E -1
H4K H -0.1060 0.1658 0.8914 0.134 Uiso 0.5 1 calc R U P E -1
H4M H -0.1100 0.1878 0.8332 0.134 Uiso 0.5 1 calc R U P E -1
C5C C 0.2698(5) 0.26265(18) 0.9029(3) 0.0666(18) Uani 0.5 1 d D U P E -1
H5CA H 0.2592 0.2522 0.9416 0.080 Uiso 0.5 1 calc R U P E -1
H5CB H 0.2777 0.2838 0.9134 0.080 Uiso 0.5 1 calc R U P E -1
C6C C 0.3865(4) 0.2520(5) 0.8855(3) 0.0770(19) Uani 0.5 1 d D U P E -1
H6CA H 0.4020 0.2631 0.8485 0.092 Uiso 0.5 1 calc R U P E -1
H6CB H 0.3808 0.2309 0.8745 0.092 Uiso 0.5 1 calc R U P E -1
C7C C 0.4890(5) 0.2571(3) 0.9438(3) 0.089(3) Uani 0.5 1 d D U P E -1
H7CA H 0.4683 0.2732 0.9703 0.107 Uiso 0.5 1 calc R U P E -1
H7CB H 0.5019 0.2391 0.9699 0.107 Uiso 0.5 1 calc R U P E -1
C8C C 0.6036(7) 0.2651(3) 0.9194(5) 0.111(4) Uani 0.5 1 d D U P E -1
H8CA H 0.6750 0.2635 0.9518 0.167 Uiso 0.5 1 d R U P E -1
H8CB H 0.6204 0.2594 0.8783 0.167 Uiso 0.5 1 d R U P E -1
H8CC H 0.5757 0.2855 0.9174 0.167 Uiso 0.5 1 d R U P E -1
C9C C 0.0608(6) 0.27237(13) 0.8794(4) 0.0582(17) Uani 0.5 1 d D U P E -1
H9CA H 0.0605 0.2636 0.9214 0.070 Uiso 0.5 1 calc R U P E -1
H9CB H -0.0143 0.2672 0.8514 0.070 Uiso 0.5 1 calc R U P E -1
C10C C 0.0663(7) 0.30638(14) 0.8869(5) 0.063(2) Uani 0.5 1 d D U P E -1
H10C H 0.0766 0.3154 0.8465 0.076 Uiso 0.5 1 calc R U P E -1
H10D H 0.1348 0.3118 0.9198 0.076 Uiso 0.5 1 calc R U P E -1
C11C C -0.0477(8) 0.3187(2) 0.9055(4) 0.069(2) Uani 0.5 1 d D U P E -1
H11C H -0.0350 0.3393 0.9197 0.083 Uiso 0.5 1 calc R U P E -1
H11D H -0.0666 0.3071 0.9411 0.083 Uiso 0.5 1 calc R U P E -1
C12C C -0.1527(8) 0.3171(3) 0.8476(5) 0.090(3) Uani 0.5 1 d D U P E -1
H12G H -0.2252 0.3237 0.8598 0.134 Uiso 0.5 1 d R U P E -1
H12H H -0.1338 0.3301 0.8148 0.134 Uiso 0.5 1 d R U P E -1
H12I H -0.1629 0.2970 0.8312 0.134 Uiso 0.5 1 d R U P E -1
C13C C 0.1748(6) 0.27289(17) 0.7908(3) 0.0544(16) Uani 0.5 1 d D U P E -1
H13A H 0.2375 0.2625 0.7746 0.065 Uiso 0.5 1 calc R U P E -1
H13B H 0.2004 0.2935 0.7993 0.065 Uiso 0.5 1 calc R U P E -1
C14C C 0.0610(6) 0.27263(16) 0.7387(3) 0.0555(17) Uani 0.5 1 d D U P E -1
H14Q H -0.0056 0.2796 0.7572 0.067 Uiso 0.5 1 calc R U P E -1
H143 H 0.0440 0.2523 0.7237 0.067 Uiso 0.5 1 calc R U P E -1
C15C C 0.0724(8) 0.29255(14) 0.6813(3) 0.0573(19) Uani 0.5 1 d D U P E -1
H15A H 0.0075 0.2882 0.6454 0.069 Uiso 0.5 1 calc R U P E -1
H15B H 0.1470 0.2882 0.6677 0.069 Uiso 0.5 1 calc R U P E -1
C16C C 0.0690(8) 0.32589(13) 0.6989(4) 0.054(2) Uani 0.5 1 d D U P E -1
H16C H 0.0763 0.3370 0.6610 0.081 Uiso 0.5 1 d R U P E -1
H16D H -0.0050 0.3309 0.7114 0.081 Uiso 0.5 1 d R U P E -1
H16E H 0.1344 0.3308 0.7333 0.081 Uiso 0.5 1 d R U P E -1
N1D N 0.0226(7) 0.25934(16) 0.2839(4) 0.063(2) Uani 0.25 1 d D U P F -1
C1D C 0.1358(10) 0.2687(2) 0.2642(7) 0.056(2) Uani 0.25 1 d D U P F -1
H1DA H 0.1387 0.2602 0.2224 0.067 Uiso 0.25 1 calc R U P F -1
H1DB H 0.2032 0.2610 0.2951 0.067 Uiso 0.25 1 calc R U P F -1
C2D C 0.1466(11) 0.3031(2) 0.2605(13) 0.052(3) Uani 0.25 1 d D U P F -1
H2DA H 0.0926 0.3108 0.2228 0.062 Uiso 0.25 1 calc R U P F -1
H2DB H 0.1267 0.3124 0.2986 0.062 Uiso 0.25 1 calc R U P F -1
C3D C 0.2771(11) 0.3101(3) 0.2563(12) 0.049(3) Uani 0.25 1 d D U P F -1
H3DA H 0.2987 0.3003 0.2193 0.059 Uiso 0.25 1 d R U P F -1
H3DB H 0.3298 0.3028 0.2949 0.059 Uiso 0.25 1 d R U P F -1
C4D C 0.2941(16) 0.3441(3) 0.2479(12) 0.036(2) Uani 0.25 1 d D U P F -1
H4DA H 0.3712 0.3483 0.2382 0.055 Uiso 0.25 1 d R U P F -1
H4DB H 0.2878 0.3535 0.2880 0.055 Uiso 0.25 1 d R U P F -1
H4DC H 0.2331 0.3519 0.2140 0.055 Uiso 0.25 1 d R U P F -1
C5D C -0.0762(10) 0.2784(2) 0.2477(6) 0.075(3) Uani 0.25 1 d D U P F -1
H5DA H -0.0421 0.2918 0.2201 0.090 Uiso 0.25 1 calc R U P F -1
H5DB H -0.1066 0.2907 0.2788 0.090 Uiso 0.25 1 calc R U P F -1
C6D C -0.1814(9) 0.2624(4) 0.2062(5) 0.088(3) Uani 0.25 1 d D U P F -1
H6DA H -0.2439 0.2769 0.1909 0.105 Uiso 0.25 1 calc R U P F -1
H6DB H -0.2131 0.2478 0.2325 0.105 Uiso 0.25 1 calc R U P F -1
C7D C -0.1471(14) 0.2465(4) 0.1481(6) 0.089(3) Uani 0.25 1 d D U P F -1
H7DA H -0.1639 0.2252 0.1497 0.107 Uiso 0.25 1 calc R U P F -1
H7DB H -0.0623 0.2490 0.1489 0.107 Uiso 0.25 1 calc R U P F -1
C8D C -0.2201(17) 0.2602(4) 0.0855(6) 0.074(5) Uani 0.25 1 d D U P F -1
H8DA H -0.1685 0.2637 0.0555 0.111 Uiso 0.25 1 calc R U P F -1
H8DB H -0.2550 0.2787 0.0954 0.111 Uiso 0.25 1 calc R U P F -1
H8DC H -0.2823 0.2465 0.0668 0.111 Uiso 0.25 1 calc R U P F -1
C9D C 0.0258(13) 0.2651(2) 0.3533(4) 0.068(2) Uani 0.25 1 d D U P F -1
H9DA H -0.0448 0.2766 0.3569 0.081 Uiso 0.25 1 calc R U P F -1
H9DB H 0.0946 0.2776 0.3694 0.081 Uiso 0.25 1 calc R U P F -1
C10D C 0.0313(13) 0.2380(3) 0.3977(5) 0.070(3) Uani 0.25 1 d D U P F -1
H10G H 0.1055 0.2386 0.4293 0.084 Uiso 0.25 1 calc R U P F -1
H10H H 0.0313 0.2199 0.3724 0.084 Uiso 0.25 1 calc R U P F -1
C11D C -0.0735(11) 0.2370(4) 0.4330(6) 0.067(3) Uani 0.25 1 d D U P F -1
H11G H -0.1243 0.2200 0.4175 0.081 Uiso 0.25 1 calc R U P F -1
H11H H -0.1208 0.2551 0.4236 0.081 Uiso 0.25 1 calc R U P F -1
C12D C -0.0298(16) 0.2342(4) 0.5060(5) 0.070(4) Uani 0.25 1 d D U P F -1
H12L H -0.0937 0.2393 0.5277 0.105 Uiso 0.25 1 calc R U P F -1
H12M H 0.0361 0.2476 0.5196 0.105 Uiso 0.25 1 calc R U P F -1
H12N H -0.0045 0.2140 0.5165 0.105 Uiso 0.25 1 calc R U P F -1
C13D C 0.0003(9) 0.22732(18) 0.2653(6) 0.064(2) Uani 0.25 1 d D U P F -1
H13E H 0.0021 0.2251 0.2198 0.077 Uiso 0.25 1 calc R U P F -1
H13F H -0.0790 0.2218 0.2714 0.077 Uiso 0.25 1 calc R U P F -1
C14D C 0.0919(10) 0.2060(2) 0.3045(5) 0.066(2) Uani 0.25 1 d D U P F -1
H14E H 0.1617 0.2172 0.3253 0.079 Uiso 0.25 1 calc R U P F -1
H14F H 0.0576 0.1963 0.3377 0.079 Uiso 0.25 1 calc R U P F -1
C15D C 0.1283(7) 0.1823(2) 0.2595(8) 0.069(3) Uani 0.25 1 d D U P F -1
H15E H 0.0702 0.1816 0.2194 0.083 Uiso 0.25 1 calc R U P F -1
H15F H 0.1312 0.1627 0.2797 0.083 Uiso 0.25 1 calc R U P F -1
C16D C 0.2524 0.1905 0.2461 0.059 Uani 0.25 1 d D U P F -1
H16I H 0.2950 0.1726 0.2397 0.089 Uiso 0.25 1 d R U P F -1
H16G H 0.2966 0.2014 0.2822 0.089 Uiso 0.25 1 d R U P F -1
H16H H 0.2427 0.2027 0.2080 0.089 Uiso 0.25 1 d R U P F -1
N1D' N 0.0249(7) 0.24683(19) 0.2752(4) 0.067(2) Uani 0.25 1 d D U P G -2
C1D' C 0.1446(8) 0.2609(2) 0.2851(7) 0.064(2) Uani 0.25 1 d D U P G -2
H1DC H 0.1962 0.2486 0.2642 0.077 Uiso 0.25 1 calc R U P G -2
H1DD H 0.1784 0.2611 0.3309 0.077 Uiso 0.25 1 calc R U P G -2
C2D' C 0.1441(10) 0.2931(3) 0.2587(13) 0.057(3) Uani 0.25 1 d D U P G -2
H2DC H 0.1166 0.3070 0.2878 0.069 Uiso 0.25 1 calc R U P G -2
H2DD H 0.0918 0.2945 0.2168 0.069 Uiso 0.25 1 calc R U P G -2
C3D' C 0.2742(12) 0.3002(3) 0.2534(12) 0.048(3) Uani 0.25 1 d D U P G -2
H3DC H 0.2948 0.2889 0.2179 0.058 Uiso 0.25 1 d R U P G -2
H3DD H 0.3284 0.2943 0.2928 0.058 Uiso 0.25 1 d R U P G -2
C4D' C 0.2876(16) 0.3342(3) 0.2441(12) 0.036(2) Uani 0.25 1 d D U P G -2
H4DE H 0.3699 0.3388 0.2445 0.055 Uiso 0.25 1 d R U P G -2
H4DF H 0.2607 0.3453 0.2775 0.055 Uiso 0.25 1 d R U P G -2
H4DG H 0.2400 0.3394 0.2030 0.055 Uiso 0.25 1 d R U P G -2
C5D' C -0.0324(10) 0.2485(3) 0.2050(4) 0.075(2) Uani 0.25 1 d D U P G -2
H5DC H -0.0808 0.2307 0.1939 0.090 Uiso 0.25 1 calc R U P G -2
H5DD H 0.0302 0.2482 0.1798 0.090 Uiso 0.25 1 calc R U P G -2
C6D' C -0.1108(17) 0.2759(3) 0.1850(6) 0.082(3) Uani 0.25 1 d D U P G -2
H6DE H -0.0601 0.2933 0.1839 0.098 Uiso 0.25 1 calc R U P G -2
H6DF H -0.1596 0.2796 0.2169 0.098 Uiso 0.25 1 calc R U P G -2
C7D' C -0.1925(14) 0.2720(4) 0.1185(7) 0.090(4) Uani 0.25 1 d D U P G -2
H7DC H -0.2723 0.2790 0.1199 0.108 Uiso 0.25 1 calc R U P G -2
H7DD H -0.1973 0.2510 0.1066 0.108 Uiso 0.25 1 calc R U P G -2
C8D' C -0.141(2) 0.2900(6) 0.0681(8) 0.121(5) Uani 0.25 1 d D U P G -2
H8DD H -0.1776 0.2835 0.0255 0.181 Uiso 0.25 1 calc R U P G -2
H8DE H -0.0562 0.2869 0.0747 0.181 Uiso 0.25 1 calc R U P G -2
H8DF H -0.1570 0.3110 0.0728 0.181 Uiso 0.25 1 calc DR U P G -2
C9D' C -0.0587(11) 0.2620(3) 0.3102(5) 0.078(3) Uani 0.25 1 d D U P G -2
H9DC H -0.1389 0.2551 0.2924 0.094 Uiso 0.25 1 calc R U P G -2
H9DD H -0.0566 0.2833 0.3012 0.094 Uiso 0.25 1 calc R U P G -2
C104 C -0.0376(13) 0.2581(3) 0.3830(4) 0.085(3) Uani 0.25 1 d D U P G -2
H10O H -0.0472 0.2773 0.4029 0.102 Uiso 0.25 1 calc R U P G -2
H10P H 0.0440 0.2515 0.3984 0.102 Uiso 0.25 1 calc R U P G -2
C114 C -0.123(2) 0.2354(4) 0.4040(6) 0.096(4) Uani 0.25 1 d D U P G -2
H11O H -0.0943 0.2152 0.3991 0.116 Uiso 0.25 1 calc R U P G -2
H11P H -0.2015 0.2373 0.3767 0.116 Uiso 0.25 1 calc R U P G -2
C124 C -0.132(2) 0.2408(5) 0.4749(7) 0.103(5) Uani 0.25 1 d D U P G -2
H12O H -0.2129 0.2457 0.4772 0.154 Uiso 0.25 1 d R U P G -2
H12P H -0.0803 0.2570 0.4923 0.154 Uiso 0.25 1 d R U P G -2
H12Q H -0.1083 0.2229 0.4995 0.154 Uiso 0.25 1 d R U P G -2
C134 C 0.0430(9) 0.21445(19) 0.2937(6) 0.070(2) Uani 0.25 1 d D U P G -2
H13O H -0.0140 0.2024 0.2643 0.084 Uiso 0.25 1 calc R U P G -2
H13P H 0.0273 0.2117 0.3368 0.084 Uiso 0.25 1 calc R U P G -2
C144 C 0.1696(10) 0.2036(3) 0.2922(6) 0.076(3) Uani 0.25 1 d D U P G -2
H14O H 0.1974 0.1908 0.3292 0.091 Uiso 0.25 1 calc R U P G -2
H14P H 0.2227 0.2207 0.2952 0.091 Uiso 0.25 1 calc R U P G -2
C154 C 0.1741(12) 0.1862(4) 0.2303(5) 0.072(3) Uani 0.25 1 d D U P G -2
H15O H 0.1821 0.2001 0.1960 0.086 Uiso 0.25 1 calc R U P G -2
H15P H 0.1003 0.1751 0.2169 0.086 Uiso 0.25 1 calc R U P G -2
C164 C 0.2806 0.1644 0.2420 0.053 Uani 0.25 1 d D U P G -2
H16O H 0.2655 0.1482 0.2117 0.079 Uiso 0.25 1 d R U P G -2
H16P H 0.2913 0.1566 0.2851 0.079 Uiso 0.25 1 d R U P G -2
H16Q H 0.3517 0.1748 0.2367 0.079 Uiso 0.25 1 d R U P G -2
N1E N 0.4916(4) 0.50964(13) 0.0389(2) 0.0393(12) Uani 0.5 1 d D U P H -1
C1E C 0.4842(7) 0.48873(16) -0.0168(3) 0.0428(16) Uani 0.5 1 d D U P H -1
H1E1 H 0.4028 0.4815 -0.0291 0.051 Uiso 0.5 1 calc R U P H -1
H1E2 H 0.5353 0.4716 -0.0033 0.051 Uiso 0.5 1 calc R U P H -1
C2E C 0.5215(9) 0.50319(16) -0.0758(3) 0.0483(18) Uani 0.5 1 d D U P H -1
H2E1 H 0.5940 0.5148 -0.0625 0.058 Uiso 0.5 1 calc R U P H -1
H2E2 H 0.4590 0.5165 -0.0974 0.058 Uiso 0.5 1 calc R U P H -1
C3E C 0.5427(9) 0.47772(16) -0.1216(3) 0.0546(19) Uani 0.5 1 d D U P H -1
H3E1 H 0.4692 0.4667 -0.1365 0.066 Uiso 0.5 1 calc R U P H -1
H3E2 H 0.6027 0.4639 -0.0995 0.066 Uiso 0.5 1 calc R U P H -1
C4E C 0.5859(10) 0.4925(2) -0.1797(4) 0.061(3) Uani 0.5 1 d D U P H -1
H4E1 H 0.5332 0.5091 -0.1929 0.092 Uiso 0.5 1 d R U P H -1
H4E2 H 0.5839 0.4791 -0.2154 0.092 Uiso 0.5 1 d R U P H -1
H4E3 H 0.6658 0.4998 -0.1653 0.092 Uiso 0.5 1 d R U P H -1
C5E C 0.4191(4) 0.53691(13) 0.0179(3) 0.0430(15) Uani 0.5 1 d D U P H -1
H5E1 H 0.4394 0.5438 -0.0222 0.052 Uiso 0.5 1 calc R U P H -1
H5E2 H 0.4442 0.5524 0.0498 0.052 Uiso 0.5 1 calc R U P H -1
C6E C 0.2839(4) 0.53459(17) 0.0074(3) 0.0447(16) Uani 0.5 1 d D U P H -1
H6E1 H 0.2517 0.5543 0.0134 0.054 Uiso 0.5 1 calc R U P H -1
H6E2 H 0.2632 0.5215 0.0402 0.054 Uiso 0.5 1 calc R U P H -1
C7E C 0.2239(6) 0.5227(2) -0.0591(3) 0.0430(19) Uani 0.5 1 d D U P H -1
H7E1 H 0.2453 0.5019 -0.0634 0.052 Uiso 0.5 1 calc R U P H -1
H7E2 H 0.2505 0.5342 -0.0927 0.052 Uiso 0.5 1 calc R U P H -1
C8E C 0.0871(6) 0.5257(4) -0.0659(7) 0.054(3) Uani 0.5 1 d D U P H -1
H8E1 H 0.0646 0.5189 -0.0268 0.081 Uiso 0.5 1 d R U P H -1
H8E2 H 0.0367 0.5165 -0.1023 0.081 Uiso 0.5 1 d R U P H -1
H8E3 H 0.0782 0.5471 -0.0690 0.081 Uiso 0.5 1 d R U P H -1
C9E C 0.6167(4) 0.51970(13) 0.0627(3) 0.0425(14) Uani 0.5 1 d D U P H -1
H9E1 H 0.6166 0.5336 0.0980 0.051 Uiso 0.5 1 calc R U P H -1
H9E2 H 0.6420 0.5308 0.0283 0.051 Uiso 0.5 1 calc R U P H -1
C10E C 0.7103(5) 0.49574(16) 0.0858(3) 0.0451(16) Uani 0.5 1 d D U P H -1
H10U H 0.6724 0.4792 0.1038 0.054 Uiso 0.5 1 calc R U P H -1
H10V H 0.7707 0.5040 0.1201 0.054 Uiso 0.5 1 calc R U P H -1
C11E C 0.7715(7) 0.4837(2) 0.0328(4) 0.048(2) Uani 0.5 1 d D U P H -1
H11U H 0.7822 0.4999 0.0038 0.058 Uiso 0.5 1 calc R U P H -1
H11V H 0.7210 0.4687 0.0080 0.058 Uiso 0.5 1 calc R U P H -1
C12E C 0.8936(8) 0.4699(4) 0.0616(7) 0.058(3) Uani 0.5 1 d D U P H -1
H12U H 0.9175 0.4820 0.0995 0.087 Uiso 0.5 1 d R U P H -1
H12V H 0.9463 0.4735 0.0321 0.087 Uiso 0.5 1 d R U P H -1
H12W H 0.8974 0.4491 0.0736 0.087 Uiso 0.5 1 d R U P H -1
C13E C 0.4418(7) 0.49267(15) 0.0888(3) 0.0418(16) Uani 0.5 1 d D U P H -1
H13C H 0.4818 0.4734 0.0959 0.050 Uiso 0.5 1 calc R U P H -1
H13D H 0.3576 0.4889 0.0725 0.050 Uiso 0.5 1 calc R U P H -1
C14E C 0.4558(7) 0.50918(18) 0.1532(3) 0.0466(17) Uani 0.5 1 d D U P H -1
H14C H 0.4313 0.5299 0.1457 0.056 Uiso 0.5 1 calc R U P H -1
H14D H 0.5391 0.5090 0.1748 0.056 Uiso 0.5 1 calc R U P H -1
C15E C 0.3793(6) 0.49413(19) 0.1963(3) 0.0483(19) Uani 0.5 1 d D U P H -1
H15C H 0.4032 0.5014 0.2403 0.058 Uiso 0.5 1 calc R U P H -1
H15D H 0.3918 0.4726 0.1966 0.058 Uiso 0.5 1 calc R U P H -1
C16E C 0.2463(6) 0.5010(2) 0.1715(4) 0.061(2) Uani 0.5 1 d D U P H -1
H16X H 0.2361 0.5222 0.1645 0.091 Uiso 0.5 1 d R U P H -1
H16Y H 0.2032 0.4947 0.2039 0.091 Uiso 0.5 1 d R U P H -1
H16Z H 0.2162 0.4906 0.1319 0.091 Uiso 0.5 1 d R U P H -1
N1F N 0.0817(5) 0.50889(13) 0.5260(2) 0.0339(11) Uani 0.5 1 d D U P I -1
C1F C 0.1958(6) 0.49173(15) 0.5487(4) 0.0398(15) Uani 0.5 1 d D U P I -1
H1F1 H 0.2263 0.4851 0.5112 0.048 Uiso 0.5 1 calc R U P I -1
H1F2 H 0.1779 0.4740 0.5715 0.048 Uiso 0.5 1 calc R U P I -1
C2F C 0.2935(6) 0.5094(2) 0.5927(5) 0.0483(18) Uani 0.5 1 d D U P I -1
H2F1 H 0.2733 0.5118 0.6350 0.058 Uiso 0.5 1 calc R U P I -1
H2F2 H 0.3005 0.5292 0.5749 0.058 Uiso 0.5 1 calc R U P I -1
C3F C 0.4134(6) 0.4925(2) 0.5989(4) 0.0561(19) Uani 0.5 1 d D U P I -1
H3F1 H 0.4652 0.4981 0.6391 0.067 Uiso 0.5 1 calc R U P I -1
H3F2 H 0.3982 0.4711 0.6007 0.067 Uiso 0.5 1 calc R U P I -1
C4F C 0.4752(8) 0.4982(2) 0.5462(5) 0.074(3) Uani 0.5 1 d D U P I -1
H4FA H 0.5451 0.4859 0.5493 0.112 Uiso 0.5 1 d R U P I -1
H4FB H 0.4251 0.4958 0.5044 0.112 Uiso 0.5 1 d R U P I -1
H4FC H 0.4986 0.5188 0.5524 0.112 Uiso 0.5 1 d R U P I -1
C5F C 0.0998(7) 0.53710(14) 0.4901(3) 0.0390(14) Uani 0.5 1 d D U P I -1
H5F1 H 0.1371 0.5518 0.5214 0.047 Uiso 0.5 1 calc R U P I -1
H5F2 H 0.0217 0.5448 0.4704 0.047 Uiso 0.5 1 calc R U P I -1
C6F C 0.1739(6) 0.53494(19) 0.4378(3) 0.0460(16) Uani 0.5 1 d D U P I -1
H6F1 H 0.2400 0.5214 0.4526 0.055 Uiso 0.5 1 calc R U P I -1
H6F2 H 0.2076 0.5545 0.4326 0.055 Uiso 0.5 1 calc R U P I -1
C7F C 0.1081(8) 0.5243(2) 0.3721(3) 0.051(2) Uani 0.5 1 d D U P I -1
H7F1 H 0.0336 0.5352 0.3596 0.061 Uiso 0.5 1 calc R U P I -1
H7F2 H 0.0898 0.5031 0.3737 0.061 Uiso 0.5 1 calc R U P I -1
C8F C 0.1890(14) 0.5299(5) 0.3224(5) 0.065(3) Uani 0.5 1 d D U P I -1
H8F1 H 0.1891 0.5125 0.2959 0.097 Uiso 0.5 1 calc R U P I -1
H8F2 H 0.2690 0.5340 0.3448 0.097 Uiso 0.5 1 calc R U P I -1
H8F3 H 0.1592 0.5467 0.2958 0.097 Uiso 0.5 1 calc R U P I -1
C9F C 0.0001(5) 0.48772(15) 0.4827(3) 0.0359(15) Uani 0.5 1 d D U P I -1
H9F1 H -0.0151 0.4704 0.5076 0.043 Uiso 0.5 1 calc R U P I -1
H9F2 H 0.0400 0.4808 0.4489 0.043 Uiso 0.5 1 calc R U P I -1
C10F C -0.1189(5) 0.50193(15) 0.4518(4) 0.0390(17) Uani 0.5 1 d D U P I -1
H10I H -0.1063 0.5164 0.4196 0.047 Uiso 0.5 1 calc R U P I -1
H10J H -0.1522 0.5124 0.4845 0.047 Uiso 0.5 1 calc R U P I -1
C11F C -0.2070(6) 0.47776(15) 0.4200(4) 0.0431(17) Uani 0.5 1 d D U P I -1
H11I H -0.2181 0.4629 0.4518 0.052 Uiso 0.5 1 calc R U P I -1
H11J H -0.1757 0.4678 0.3860 0.052 Uiso 0.5 1 calc R U P I -1
C12F C -0.3271(7) 0.4928(2) 0.3918(5) 0.052(3) Uani 0.5 1 d D U P I -1
H12J H -0.3564 0.5031 0.4255 0.078 Uiso 0.5 1 calc R U P I -1
H12K H -0.3839 0.4779 0.3731 0.078 Uiso 0.5 1 calc R U P I -1
H12R H -0.3160 0.5069 0.3591 0.078 Uiso 0.5 1 calc R U P I -1
C13F C 0.0278(6) 0.51824(14) 0.5829(3) 0.0355(13) Uani 0.5 1 d D U P I -1
H13G H -0.0425 0.5303 0.5667 0.043 Uiso 0.5 1 calc R U P I -1
H13H H 0.0848 0.5311 0.6104 0.043 Uiso 0.5 1 calc R U P I -1
C14F C -0.0084(5) 0.49340(15) 0.6247(3) 0.0378(15) Uani 0.5 1 d D U P I -1
H14G H -0.0014 0.5009 0.6683 0.045 Uiso 0.5 1 calc R U P I -1
H14H H 0.0475 0.4769 0.6261 0.045 Uiso 0.5 1 calc R U P I -1
C15F C -0.1355(6) 0.4813(2) 0.6019(4) 0.0427(19) Uani 0.5 1 d D U P I -1
H15G H -0.1348 0.4658 0.5698 0.051 Uiso 0.5 1 calc R U P I -1
H15H H -0.1873 0.4973 0.5820 0.051 Uiso 0.5 1 calc R U P I -1
C16F C -0.1846(12) 0.4683(4) 0.6591(5) 0.052(3) Uani 0.5 1 d D U P I -1
H16J H -0.1636 0.4475 0.6643 0.079 Uiso 0.5 1 calc R U P I -1
H16K H -0.2700 0.4703 0.6508 0.079 Uiso 0.5 1 calc R U P I -1
H16L H -0.1508 0.4790 0.6978 0.079 Uiso 0.5 1 calc R U P I -1
F1S F 0.8128(7) 0.26776(17) 0.7331(3) 0.110(2) Uani 0.5 1 d D U P J -1
F2S F 0.7833(6) 0.21053(16) 0.6920(4) 0.108(2) Uani 0.5 1 d D U P J -1
C1S C 0.7473(5) 0.2623(2) 0.6744(3) 0.081(2) Uani 0.5 1 d G U P J -1
C2S C 0.6929(8) 0.28503(18) 0.6341(4) 0.082(2) Uani 0.5 1 d G U P J -1
H2S H 0.7040 0.3049 0.6468 0.098 Uiso 0.5 1 calc R U P J -1
C3S C 0.6220(7) 0.2780(2) 0.5747(3) 0.092(2) Uani 0.5 1 d G U P J -1
H3S H 0.5857 0.2932 0.5477 0.110 Uiso 0.5 1 calc R U P J -1
C4S C 0.6054(6) 0.2482(2) 0.5556(3) 0.099(2) Uani 0.5 1 d G U P J -1
H4S H 0.5580 0.2435 0.5158 0.119 Uiso 0.5 1 calc R U P J -1
C5S C 0.6598(8) 0.22552(19) 0.5959(4) 0.092(2) Uani 0.5 1 d G U P J -1
H5S H 0.6487 0.2056 0.5832 0.110 Uiso 0.5 1 calc R U P J -1
C6S C 0.7307(7) 0.23256(18) 0.6553(4) 0.0834(19) Uani 0.5 1 d G U P J -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C4A N1A C1A 109.9(3) . .
C4A N1A H1A 125.0 . .
C1A N1A H1A 125.0 . .
C2A C1A N1A 106.5(4) . .
C2A C1A C40A 130.4(4) . .
N1A C1A C40A 123.1(4) . .
C18A N2A C15A 110.6(3) . .
C18A N2A H2AN 124.7 . .
C15A N2A H2AN 124.7 . .
C1A C2A C3A 108.5(4) . .
C1A C2A H2A 125.7 . .
C3A C2A H2A 125.7 . .
C4A C3A C2A 108.4(4) . .
C4A C3A H3A 125.8 . .
C2A C3A H3A 125.8 . .
C22A N3A C25A 110.4(4) . .
C22A N3A H3A1 124.8 . .
C25A N3A H3A1 124.8 . .
C39A N4A C36A 110.6(5) . .
C39A N4A H4A 124.7 . .
C36A N4A H4A 124.7 . .
C3A C4A N1A 106.7(3) . .
C3A C4A C5A 131.1(4) . .
N1A C4A C5A 122.1(3) . .
N6A N5A C14A 108.2(4) . .
N6A N5A C9A 122.6(3) . .
C14A N5A C9A 129.0(4) . .
N6A C13A C14A 108.2(4) . .
N6A C13A C9A 122.6(3) . .
C14A C13A C9A 129.0(4) . .
C4A C5A C15A 112.8(3) . .
C4A C5A C6A 111.1(3) . .
C15A C5A C6A 110.5(3) . .
C4A C5A C12A 107.8(3) . .
C15A C5A C12A 108.6(3) . .
C6A C5A C12A 105.8(3) . .
N6A N6A N5A 108.7(2) 4_565 .
N6A N6A C13A 108.7(2) 4_565 .
C11A C6A C7A 117.6(4) . .
C11A C6A C5A 121.3(3) . .
C7A C6A C5A 121.0(4) . .
C35A N7A N8A 106.9(5) . .
C35A N7A C30A 129.0(4) . .
N8A N7A C30A 124.0(4) . .
C35A C34A N8A 106.9(5) . .
C35A C34A C30A 129.0(4) . .
N8A C34A C30A 124.0(4) . .
C8A C7A C6A 121.2(4) . .
C8A C7A H7A 119.4 . .
C6A C7A H7A 119.4 . .
N8A N8A N7A 109.2(3) 4_565 .
N8A N8A C34A 109.2(3) 4_565 .
C9A C8A C7A 119.9(4) . .
C9A C8A H8A 120.0 . .
C7A C8A H8A 120.0 . .
C8A C9A C10A 120.2(4) . .
C8A C9A C13A 119.7(4) . .
C10A C9A C13A 120.2(4) . .
C8A C9A N5A 119.7(4) . .
C10A C9A N5A 120.2(4) . .
C9A C10A C11A 119.4(4) . .
C9A C10A H10A 120.3 . .
C11A C10A H10A 120.3 . .
C6A C11A C10A 121.7(4) . .
C6A C11A H11A 119.2 . .
C10A C11A H11A 119.2 . .
C5A C12A H12A 109.5 . .
C5A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C5A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C13A C14A C13A 106.3(5) . 4_565
N5A C14A N5A 106.3(5) . 4_565
N5A C14A H14A 126.9 . .
N5A C14A H14A 126.9 4_565 .
C16A C15A N2A 106.6(4) . .
C16A C15A C5A 131.5(4) . .
N2A C15A C5A 121.4(3) . .
C15A C16A C17A 108.5(4) . .
C15A C16A H16A 125.8 . .
C17A C16A H16A 125.8 . .
C18A C17A C16A 107.7(4) . .
C18A C17A H17A 126.2 . .
C16A C17A H17A 126.2 . .
N2A C18A C17A 106.7(4) . .
N2A C18A C19A 122.2(4) . .
C17A C18A C19A 131.1(4) . .
C22A C19A C18A 112.1(4) . .
C22A C19A C20A 110.6(4) . .
C18A C19A C20A 108.6(4) . .
C22A C19A C21A 108.9(4) . .
C18A C19A C21A 108.8(4) . .
C20A C19A C21A 107.7(4) . .
C19A C20A H20A 109.5 . .
C19A C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
C19A C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C19A C21A H21A 109.5 . .
C19A C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C19A C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C23A C22A N3A 106.2(5) . .
C23A C22A C19A 131.7(5) . .
N3A C22A C19A 122.1(4) . .
C22A C23A C24A 108.6(4) . .
C22A C23A H23A 125.7 . .
C24A C23A H23A 125.7 . .
C25A C24A C23A 109.2(5) . .
C25A C24A H24A 125.4 . .
C23A C24A H24A 125.4 . .
C24A C25A N3A 105.6(5) . .
C24A C25A C26A 132.5(5) . .
N3A C25A C26A 121.6(4) . .
C25A C26A C36A 112.4(4) . .
C25A C26A C27A 110.0(5) . .
C36A C26A C27A 112.0(4) . .
C25A C26A C33A 107.4(4) . .
C36A C26A C33A 107.8(5) . .
C27A C26A C33A 106.9(4) . .
C32A C27A C28A 117.8(5) . .
C32A C27A C26A 120.0(5) . .
C28A C27A C26A 122.1(6) . .
C27A C28A C29A 121.1(6) . .
C27A C28A H28A 119.5 . .
C29A C28A H28A 119.5 . .
C30A C29A C28A 119.8(5) . .
C30A C29A H29A 120.1 . .
C28A C29A H29A 120.1 . .
C31A C30A C29A 118.6(6) . .
C31A C30A N7A 121.3(6) . .
C29A C30A N7A 120.1(4) . .
C31A C30A C34A 121.3(6) . .
C29A C30A C34A 120.1(4) . .
C30A C31A C32A 120.7(6) . .
C30A C31A H31A 119.6 . .
C32A C31A H31A 119.6 . .
C27A C32A C31A 121.9(5) . .
C27A C32A H32A 119.0 . .
C31A C32A H32A 119.0 . .
C26A C33A H33A 109.5 . .
C26A C33A H33B 109.5 . .
H33A C33A H33B 109.5 . .
C26A C33A H33C 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
N7A C35A N7A 107.8(6) 4_565 .
C34A C35A C34A 107.8(6) 4_565 .
N7A C35A H35A 126.1 4_565 .
N7A C35A H35A 126.1 . .
C37A C36A N4A 106.5(5) . .
C37A C36A C26A 130.8(5) . .
N4A C36A C26A 122.6(5) . .
C36A C37A C38A 108.0(5) . .
C36A C37A H37A 126.0 . .
C38A C37A H37A 126.0 . .
C39A C38A C37A 108.7(5) . .
C39A C38A H38A 125.7 . .
C37A C38A H38A 125.7 . .
C38A C39A N4A 106.1(4) . .
C38A C39A C40A 131.1(5) . .
N4A C39A C40A 122.5(4) . .
C39A C40A C42A 108.9(4) . .
C39A C40A C1A 112.5(3) . .
C42A C40A C1A 108.1(4) . .
C39A C40A C41A 110.2(4) . .
C42A C40A C41A 107.8(4) . .
C1A C40A C41A 109.2(4) . .
C40A C41A H41A 109.5 . .
C40A C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
C40A C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
C40A C42A H42A 109.5 . .
C40A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
C40A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C4B N1B C1B 111.0(3) . .
C4B N1B H1B 124.5 . .
C1B N1B H1B 124.5 . .
C2B C1B N1B 106.0(4) . .
C2B C1B C40B 131.4(4) . .
N1B C1B C40B 122.5(3) . .
C15B N2B C18B 110.0(4) . .
C15B N2B H2BN 125.0 . .
C18B N2B H2BN 125.0 . .
C1B C2B C3B 108.6(4) . .
C1B C2B H2B 125.7 . .
C3B C2B H2B 125.7 . .
C4B C3B C2B 108.2(4) . .
C4B C3B H3B 125.9 . .
C2B C3B H3B 125.9 . .
C25B N3B C22B 110.6(3) . .
C25B N3B H3B1 124.7 . .
C22B N3B H3B1 124.7 . .
C36B N4B C39B 111.1(3) . .
C36B N4B H4B 124.5 . .
C39B N4B H4B 124.5 . .
N1B C4B C3B 106.2(4) . .
N1B C4B C5B 122.8(4) . .
C3B C4B C5B 131.0(4) . .
N6B N5B C14B 108.5(4) . .
N6B N5B C9B 123.2(3) . .
C14B N5B C9B 128.3(4) . .
N6B C13B C14B 108.5(4) . .
N6B C13B C9B 123.2(3) . .
C14B C13B C9B 128.3(4) . .
C15B C5B C4B 110.7(3) . .
C15B C5B C12B 108.9(4) . .
C4B C5B C12B 108.8(4) . .
C15B C5B C6B 109.6(3) . .
C4B C5B C6B 111.6(3) . .
C12B C5B C6B 107.0(3) . .
N6B N6B N5B 108.6(2) 4_565 .
N6B N6B C13B 108.6(2) 4_565 .
C11B C6B C7B 117.4(4) . .
C11B C6B C5B 122.5(4) . .
C7B C6B C5B 120.0(4) . .
C8B C7B C6B 121.3(4) . .
C8B C7B H7B 119.3 . .
C6B C7B H7B 119.3 . .
C7B C8B C9B 120.2(4) . .
C7B C8B H8B 119.9 . .
C9B C8B H8B 119.9 . .
N8B N8B C34B 108.3(2) 4_565 .
N8B N8B N9B 108.3(2) 4_565 .
C10B C9B C8B 119.1(4) . .
C10B C9B N5B 122.1(4) . .
C8B C9B N5B 118.8(4) . .
C10B C9B C13B 122.1(4) . .
C8B C9B C13B 118.8(4) . .
C9B C10B C11B 120.5(4) . .
C9B C10B H10B 119.7 . .
C11B C10B H10B 119.7 . .
C10B C11B C6B 121.5(4) . .
C10B C11B H11B 119.3 . .
C6B C11B H11B 119.3 . .
C5B C12B H12D 109.5 . .
C5B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C5B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C13B C14B C13B 105.8(5) . 4_565
N5B C14B N5B 105.8(5) . 4_565
N5B C14B H14B 127.1 . .
N5B C14B H14B 127.1 4_565 .
C16B C15B N2B 107.1(4) . .
C16B C15B C5B 130.0(4) . .
N2B C15B C5B 122.7(4) . .
C15B C16B C17B 107.8(4) . .
C15B C16B H16B 126.1 . .
C17B C16B H16B 126.1 . .
C18B C17B C16B 108.3(4) . .
C18B C17B H17B 125.9 . .
C16B C17B H17B 125.9 . .
C17B C18B N2B 106.8(4) . .
C17B C18B C19B 131.4(4) . .
N2B C18B C19B 121.7(4) . .
C18B C19B C22B 110.5(4) . .
C18B C19B C21B 109.1(4) . .
C22B C19B C21B 108.0(4) . .
C18B C19B C20B 110.4(4) . .
C22B C19B C20B 110.1(4) . .
C21B C19B C20B 108.8(4) . .
C19B C20B H20D 109.5 . .
C19B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C19B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C19B C21B H21D 109.5 . .
C19B C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C19B C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C23B C22B N3B 106.6(4) . .
C23B C22B C19B 131.6(4) . .
N3B C22B C19B 121.8(3) . .
C22B C23B C24B 107.8(4) . .
C22B C23B H23B 126.1 . .
C24B C23B H23B 126.1 . .
C25B C24B C23B 107.8(4) . .
C25B C24B H24B 126.1 . .
C23B C24B H24B 126.1 . .
N3B C25B C24B 107.2(4) . .
N3B C25B C26B 121.8(3) . .
C24B C25B C26B 130.5(4) . .
C36B C26B C25B 112.3(3) . .
C36B C26B C33B 108.9(4) . .
C25B C26B C33B 108.3(3) . .
C36B C26B C27B 110.9(3) . .
C25B C26B C27B 109.2(3) . .
C33B C26B C27B 107.0(3) . .
C28B C27B C32B 117.7(4) . .
C28B C27B C26B 121.4(4) . .
C32B C27B C26B 120.8(4) . .
C29B C28B C27B 121.3(4) . .
C29B C28B H28B 119.4 . .
C27B C28B H28B 119.4 . .
C30B C29B C28B 120.0(4) . .
C30B C29B H29B 120.0 . .
C28B C29B H29B 120.0 . .
C29B C30B C31B 119.0(4) . .
C29B C30B N9B 121.7(4) . .
C31B C30B N9B 119.3(4) . .
C29B C30B C34B 121.7(4) . .
C31B C30B C34B 119.3(4) . .
C32B C31B C30B 120.5(4) . .
C32B C31B H31B 119.7 . .
C30B C31B H31B 119.7 . .
C31B C32B C27B 121.5(4) . .
C31B C32B H32B 119.3 . .
C27B C32B H32B 119.3 . .
C26B C33B H33D 109.5 . .
C26B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C26B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C35B C34B N8B 108.3(4) . .
C35B C34B C30B 129.4(4) . .
N8B C34B C30B 122.2(3) . .
C35B N9B N8B 108.3(4) . .
C35B N9B C30B 129.4(4) . .
N8B N9B C30B 122.2(3) . .
C34B C35B C34B 106.9(5) 4_565 .
N9B C35B N9B 106.9(5) 4_565 .
C34B C35B H35B 126.6 4_565 .
C34B C35B H35B 126.6 . .
C37B C36B N4B 106.3(4) . .
C37B C36B C26B 130.1(4) . .
N4B C36B C26B 123.5(4) . .
C36B C37B C38B 108.1(4) . .
C36B C37B H37B 125.9 . .
C38B C37B H37B 125.9 . .
C39B C38B C37B 108.2(4) . .
C39B C38B H38B 125.9 . .
C37B C38B H38B 125.9 . .
C38B C39B N4B 106.3(4) . .
C38B C39B C40B 130.8(4) . .
N4B C39B C40B 122.9(4) . .
C1B C40B C39B 112.7(3) . .
C1B C40B C41B 110.3(4) . .
C39B C40B C41B 109.6(3) . .
C1B C40B C42B 108.6(4) . .
C39B C40B C42B 107.4(4) . .
C41B C40B C42B 107.9(3) . .
C40B C41B H41D 109.5 . .
C40B C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
C40B C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
C40B C42B H42D 109.5 . .
C40B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C40B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C1C N1C C9C 110.3(5) . .
C1C N1C C5C 110.4(4) . .
C9C N1C C5C 106.2(4) . .
C1C N1C C13C 107.8(4) . .
C9C N1C C13C 112.2(4) . .
C5C N1C C13C 109.9(4) . .
N1C C1C C2C 114.2(4) . .
N1C C1C H1CC 108.7 . .
C2C C1C H1CC 108.7 . .
N1C C1C H1CD 108.7 . .
C2C C1C H1CD 108.7 . .
H1CC C1C H1CD 107.6 . .
C1C C2C C3C 108.1(4) . .
C1C C2C H2E 110.1 . .
C3C C2C H2E 110.1 . .
C1C C2C H2F 110.1 . .
C3C C2C H2F 110.1 . .
H2E C2C H2F 108.4 . .
C2C C3C C4C 109.4(5) . .
C2C C3C H3E 109.8 . .
C4C C3C H3E 109.8 . .
C2C C3C H3F 109.8 . .
C4C C3C H3F 109.8 . .
H3E C3C H3F 108.2 . .
C3C C4C H4J 109.5 . .
C3C C4C H4K 109.5 . .
H4J C4C H4K 109.5 . .
C3C C4C H4M 109.5 . .
H4J C4C H4M 109.5 . .
H4K C4C H4M 109.5 . .
N1C C5C C6C 116.6(4) . .
N1C C5C H5CA 108.1 . .
C6C C5C H5CA 108.1 . .
N1C C5C H5CB 108.1 . .
C6C C5C H5CB 108.1 . .
H5CA C5C H5CB 107.3 . .
C5C C6C C7C 108.9(4) . .
C5C C6C H6CA 109.9 . .
C7C C6C H6CA 109.9 . .
C5C C6C H6CB 109.9 . .
C7C C6C H6CB 109.9 . .
H6CA C6C H6CB 108.3 . .
C8C C7C C6C 109.2(5) . .
C8C C7C H7CA 109.8 . .
C6C C7C H7CA 109.8 . .
C8C C7C H7CB 109.8 . .
C6C C7C H7CB 109.8 . .
H7CA C7C H7CB 108.3 . .
C7C C8C H8CA 113.7 . .
C7C C8C H8CB 125.0 . .
H8CA C8C H8CB 109.5 . .
C7C C8C H8CC 86.5 . .
H8CA C8C H8CC 109.5 . .
H8CB C8C H8CC 109.5 . .
N1C C9C C10C 115.7(4) . .
N1C C9C H9CA 108.4 . .
C10C C9C H9CA 108.4 . .
N1C C9C H9CB 108.4 . .
C10C C9C H9CB 108.4 . .
H9CA C9C H9CB 107.4 . .
C9C C10C C11C 111.3(5) . .
C9C C10C H10C 109.4 . .
C11C C10C H10C 109.4 . .
C9C C10C H10D 109.4 . .
C11C C10C H10D 109.4 . .
H10C C10C H10D 108.0 . .
C10C C11C C12C 110.3(5) . .
C10C C11C H11C 109.6 . .
C12C C11C H11C 109.6 . .
C10C C11C H11D 109.6 . .
C12C C11C H11D 109.6 . .
H11C C11C H11D 108.1 . .
C11C C12C H12G 110.5 . .
C11C C12C H12H 107.2 . .
H12G C12C H12H 109.5 . .
C11C C12C H12I 110.6 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
N1C C13C C14C 113.5(4) . .
N1C C13C H13A 108.9 . .
C14C C13C H13A 108.9 . .
N1C C13C H13B 108.9 . .
C14C C13C H13B 108.9 . .
H13A C13C H13B 107.7 . .
C13C C14C C15C 112.0(4) . .
C13C C14C H14Q 109.2 . .
C15C C14C H14Q 109.2 . .
C13C C14C H143 109.2 . .
C15C C14C H143 109.2 . .
H14Q C14C H143 107.9 . .
C14C C15C C16C 111.2(4) . .
C14C C15C H15A 109.4 . .
C16C C15C H15A 109.4 . .
C14C C15C H15B 109.4 . .
C16C C15C H15B 109.4 . .
H15A C15C H15B 108.0 . .
C15C C16C H16C 106.9 . .
C15C C16C H16D 110.9 . .
H16C C16C H16D 109.5 . .
C15C C16C H16E 110.6 . .
H16C C16C H16E 109.5 . .
H16D C16C H16E 109.5 . .
C9D N1D C13D 113.3(5) . .
C9D N1D C1D 111.8(6) . .
C13D N1D C1D 108.0(5) . .
C9D N1D C5D 106.2(5) . .
C13D N1D C5D 109.7(5) . .
C1D N1D C5D 107.7(5) . .
N1D C1D C2D 112.1(5) . .
N1D C1D H1DA 109.2 . .
C2D C1D H1DA 109.2 . .
N1D C1D H1DB 109.2 . .
C2D C1D H1DB 109.2 . .
H1DA C1D H1DB 107.9 . .
C3D C2D C1D 107.0(5) . .
C3D C2D H2DA 110.3 . .
C1D C2D H2DA 110.3 . .
C3D C2D H2DB 110.3 . .
C1D C2D H2DB 110.3 . .
H2DA C2D H2DB 108.6 . .
C2D C3D C4D 110.5(5) . .
C2D C3D H3DA 110.8 . .
C4D C3D H3DA 107.2 . .
C2D C3D H3DB 109.3 . .
C4D C3D H3DB 110.9 . .
H3DA C3D H3DB 108.1 . .
C3D C4D H4DA 110.9 . .
C3D C4D H4DB 107.1 . .
H4DA C4D H4DB 109.5 . .
C3D C4D H4DC 110.5 . .
H4DA C4D H4DC 109.5 . .
H4DB C4D H4DC 109.5 . .
N1D C5D C6D 117.4(5) . .
N1D C5D H5DA 108.0 . .
C6D C5D H5DA 108.0 . .
N1D C5D H5DB 108.0 . .
C6D C5D H5DB 108.0 . .
H5DA C5D H5DB 107.2 . .
C5D C6D C7D 112.5(5) . .
C5D C6D H6DA 109.1 . .
C7D C6D H6DA 109.1 . .
C5D C6D H6DB 109.1 . .
C7D C6D H6DB 109.1 . .
H6DA C6D H6DB 107.8 . .
C6D C7D C8D 108.8(5) . .
C6D C7D H7DA 109.9 . .
C8D C7D H7DA 109.9 . .
C6D C7D H7DB 109.9 . .
C8D C7D H7DB 109.9 . .
H7DA C7D H7DB 108.3 . .
C7D C8D H8DA 109.5 . .
C7D C8D H8DB 109.5 . .
H8DA C8D H8DB 109.5 . .
C7D C8D H8DC 109.5 . .
H8DA C8D H8DC 109.5 . .
H8DB C8D H8DC 109.5 . .
N1D C9D C10D 117.6(5) . .
N1D C9D H9DA 107.9 . .
C10D C9D H9DA 107.9 . .
N1D C9D H9DB 107.9 . .
C10D C9D H9DB 107.9 . .
H9DA C9D H9DB 107.2 . .
C9D C10D C11D 112.5(5) . .
C9D C10D H10G 109.1 . .
C11D C10D H10G 109.1 . .
C9D C10D H10H 109.1 . .
C11D C10D H10H 109.1 . .
H10G C10D H10H 107.8 . .
C10D C11D C12D 111.2(5) . .
C10D C11D H11G 109.4 . .
C12D C11D H11G 109.4 . .
C10D C11D H11H 109.4 . .
C12D C11D H11H 109.4 . .
H11G C11D H11H 108.0 . .
C11D C12D H12L 109.5 . .
C11D C12D H12M 109.5 . .
H12L C12D H12M 109.5 . .
C11D C12D H12N 109.5 . .
H12L C12D H12N 109.5 . .
H12M C12D H12N 109.5 . .
N1D C13D C14D 112.9(5) . .
N1D C13D H13E 109.0 . .
C14D C13D H13E 109.0 . .
N1D C13D H13F 109.0 . .
C14D C13D H13F 109.0 . .
H13E C13D H13F 107.8 . .
C15D C14D C13D 109.5(5) . .
C15D C14D H14E 109.8 . .
C13D C14D H14E 109.8 . .
C15D C14D H14F 109.8 . .
C13D C14D H14F 109.8 . .
H14E C14D H14F 108.2 . .
C14D C15D C16D 108.6(5) . .
C14D C15D H15E 110.0 . .
C16D C15D H15E 110.0 . .
C14D C15D H15F 110.0 . .
C16D C15D H15F 110.0 . .
H15E C15D H15F 108.4 . .
C15D C16D H16I 109.6 . .
C15D C16D H16G 109.5 . .
H16I C16D H16G 109.5 . .
C15D C16D H16H 109.3 . .
H16I C16D H16H 109.5 . .
H16G C16D H16H 109.5 . .
C1D' N1D' C9D' 113.7(6) . .
C1D' N1D' C5D' 109.3(5) . .
C9D' N1D' C5D' 105.8(5) . .
C1D' N1D' C134 107.1(5) . .
C9D' N1D' C134 112.3(5) . .
C5D' N1D' C134 108.5(5) . .
N1D' C1D' C2D' 114.0(5) . .
N1D' C1D' H1DC 108.8 . .
C2D' C1D' H1DC 108.8 . .
N1D' C1D' H1DD 108.8 . .
C2D' C1D' H1DD 108.8 . .
H1DC C1D' H1DD 107.7 . .
C1D' C2D' C3D' 106.4(5) . .
C1D' C2D' H2DC 110.4 . .
C3D' C2D' H2DC 110.4 . .
C1D' C2D' H2DD 110.4 . .
C3D' C2D' H2DD 110.4 . .
H2DC C2D' H2DD 108.6 . .
C4D' C3D' C2D' 109.4(5) . .
C4D' C3D' H3DC 111.6 . .
C2D' C3D' H3DC 109.4 . .
C4D' C3D' H3DD 108.1 . .
C2D' C3D' H3DD 110.1 . .
H3DC C3D' H3DD 108.2 . .
C3D' C4D' H4DE 109.5 . .
C3D' C4D' H4DF 111.3 . .
H4DE C4D' H4DF 109.5 . .
C3D' C4D' H4DG 107.7 . .
H4DE C4D' H4DG 109.5 . .
H4DF C4D' H4DG 109.5 . .
N1D' C5D' C6D' 115.6(5) . .
N1D' C5D' H5DC 108.4 . .
C6D' C5D' H5DC 108.4 . .
N1D' C5D' H5DD 108.4 . .
C6D' C5D' H5DD 108.4 . .
H5DC C5D' H5DD 107.4 . .
C5D' C6D' C7D' 112.3(5) . .
C5D' C6D' H6DE 109.1 . .
C7D' C6D' H6DE 109.1 . .
C5D' C6D' H6DF 109.1 . .
C7D' C6D' H6DF 109.1 . .
H6DE C6D' H6DF 107.9 . .
C6D' C7D' C8D' 109.1(5) . .
C6D' C7D' H7DC 109.9 . .
C8D' C7D' H7DC 109.9 . .
C6D' C7D' H7DD 109.9 . .
C8D' C7D' H7DD 109.9 . .
H7DC C7D' H7DD 108.3 . .
C7D' C8D' H8DD 109.5 . .
C7D' C8D' H8DE 109.5 . .
H8DD C8D' H8DE 109.5 . .
C7D' C8D' H8DF 109.5 . .
H8DD C8D' H8DF 109.5 . .
H8DE C8D' H8DF 109.5 . .
N1D' C9D' C104 117.5(6) . .
N1D' C9D' H9DC 107.9 . .
C104 C9D' H9DC 107.9 . .
N1D' C9D' H9DD 107.9 . .
C104 C9D' H9DD 107.9 . .
H9DC C9D' H9DD 107.2 . .
C9D' C104 C114 112.7(5) . .
C9D' C104 H10O 109.0 . .
C114 C104 H10O 109.0 . .
C9D' C104 H10P 109.0 . .
C114 C104 H10P 109.0 . .
H10O C104 H10P 107.8 . .
C104 C114 C124 110.3(5) . .
C104 C114 H11O 109.6 . .
C124 C114 H11O 109.6 . .
C104 C114 H11P 109.6 . .
C124 C114 H11P 109.6 . .
H11O C114 H11P 108.1 . .
C114 C124 H12O 109.4 . .
C114 C124 H12P 109.6 . .
H12O C124 H12P 109.5 . .
C114 C124 H12Q 109.4 . .
H12O C124 H12Q 109.5 . .
H12P C124 H12Q 109.5 . .
N1D' C134 C144 112.4(5) . .
N1D' C134 H13O 109.1 . .
C144 C134 H13O 109.1 . .
N1D' C134 H13P 109.1 . .
C144 C134 H13P 109.1 . .
H13O C134 H13P 107.9 . .
C134 C144 C154 111.6(5) . .
C134 C144 H14O 109.3 . .
C154 C144 H14O 109.3 . .
C134 C144 H14P 109.3 . .
C154 C144 H14P 109.3 . .
H14O C144 H14P 108.0 . .
C144 C154 C164 109.9(5) . .
C144 C154 H15O 109.7 . .
C164 C154 H15O 109.7 . .
C144 C154 H15P 109.7 . .
C164 C154 H15P 109.7 . .
H15O C154 H15P 108.2 . .
C154 C164 H16O 109.7 . .
C154 C164 H16P 109.3 . .
H16O C164 H16P 109.5 . .
C154 C164 H16Q 109.4 . .
H16O C164 H16Q 109.5 . .
H16P C164 H16Q 109.5 . .
C9E N1E C5E 107.1(4) . .
C9E N1E C1E 111.0(4) . .
C5E N1E C1E 109.5(4) . .
C9E N1E C13E 112.7(4) . .
C5E N1E C13E 111.0(4) . .
C1E N1E C13E 105.5(4) . .
N1E C1E C2E 113.3(4) . .
N1E C1E H1E1 108.9 . .
C2E C1E H1E1 108.9 . .
N1E C1E H1E2 108.9 . .
C2E C1E H1E2 108.9 . .
H1E1 C1E H1E2 107.7 . .
C1E C2E C3E 107.6(4) . .
C1E C2E H2E1 110.2 . .
C3E C2E H2E1 110.2 . .
C1E C2E H2E2 110.2 . .
C3E C2E H2E2 110.2 . .
H2E1 C2E H2E2 108.5 . .
C2E C3E C4E 107.2(4) . .
C2E C3E H3E1 110.3 . .
C4E C3E H3E1 110.3 . .
C2E C3E H3E2 110.3 . .
C4E C3E H3E2 110.3 . .
H3E1 C3E H3E2 108.5 . .
C3E C4E H4E1 106.3 . .
C3E C4E H4E2 113.2 . .
H4E1 C4E H4E2 109.5 . .
C3E C4E H4E3 108.9 . .
H4E1 C4E H4E3 109.5 . .
H4E2 C4E H4E3 109.5 . .
N1E C5E C6E 118.5(4) . .
N1E C5E H5E1 107.7 . .
C6E C5E H5E1 107.7 . .
N1E C5E H5E2 107.7 . .
C6E C5E H5E2 107.7 . .
H5E1 C5E H5E2 107.1 . .
C5E C6E C7E 114.6(4) . .
C5E C6E H6E1 108.6 . .
C7E C6E H6E1 108.6 . .
C5E C6E H6E2 108.6 . .
C7E C6E H6E2 108.6 . .
H6E1 C6E H6E2 107.6 . .
C6E C7E C8E 108.6(5) . .
C6E C7E H7E1 110.0 . .
C8E C7E H7E1 110.0 . .
C6E C7E H7E2 110.0 . .
C8E C7E H7E2 110.0 . .
H7E1 C7E H7E2 108.4 . .
C7E C8E H8E1 109.1 . .
C7E C8E H8E2 118.3 . .
H8E1 C8E H8E2 109.5 . .
C7E C8E H8E3 100.5 . .
H8E1 C8E H8E3 109.5 . .
H8E2 C8E H8E3 109.5 . .
N1E C9E C10E 117.6(4) . .
N1E C9E H9E1 107.9 . .
C10E C9E H9E1 107.9 . .
N1E C9E H9E2 107.9 . .
C10E C9E H9E2 107.9 . .
H9E1 C9E H9E2 107.2 . .
C9E C10E C11E 113.8(4) . .
C9E C10E H10U 108.8 . .
C11E C10E H10U 108.8 . .
C9E C10E H10V 108.8 . .
C11E C10E H10V 108.8 . .
H10U C10E H10V 107.7 . .
C10E C11E C12E 111.1(5) . .
C10E C11E H11U 109.4 . .
C12E C11E H11U 109.4 . .
C10E C11E H11V 109.4 . .
C12E C11E H11V 109.4 . .
H11U C11E H11V 108.0 . .
C11E C12E H12U 101.0 . .
C11E C12E H12V 108.0 . .
H12U C12E H12V 109.5 . .
C11E C12E H12W 118.9 . .
H12U C12E H12W 109.5 . .
H12V C12E H12W 109.5 . .
N1E C13E C14E 113.3(4) . .
N1E C13E H13C 108.9 . .
C14E C13E H13C 108.9 . .
N1E C13E H13D 108.9 . .
C14E C13E H13D 108.9 . .
H13C C13E H13D 107.7 . .
C13E C14E C15E 110.2(4) . .
C13E C14E H14C 109.6 . .
C15E C14E H14C 109.6 . .
C13E C14E H14D 109.6 . .
C15E C14E H14D 109.6 . .
H14C C14E H14D 108.1 . .
C14E C15E C16E 110.4(4) . .
C14E C15E H15C 109.6 . .
C16E C15E H15C 109.6 . .
C14E C15E H15D 109.6 . .
C16E C15E H15D 109.6 . .
H15C C15E H15D 108.1 . .
C15E C16E H16X 109.3 . .
C15E C16E H16Y 107.9 . .
H16X C16E H16Y 109.5 . .
C15E C16E H16Z 111.2 . .
H16X C16E H16Z 109.5 . .
H16Y C16E H16Z 109.5 . .
C9F N1F C5F 110.4(5) . .
C9F N1F C1F 105.5(5) . .
C5F N1F C1F 113.0(5) . .
C9F N1F C13F 111.0(5) . .
C5F N1F C13F 106.7(5) . .
C1F N1F C13F 110.4(5) . .
N1F C1F C2F 114.4(5) . .
N1F C1F H1F1 108.7 . .
C2F C1F H1F1 108.7 . .
N1F C1F H1F2 108.7 . .
C2F C1F H1F2 108.7 . .
H1F1 C1F H1F2 107.6 . .
C1F C2F C3F 109.0(5) . .
C1F C2F H2F1 109.9 . .
C3F C2F H2F1 109.9 . .
C1F C2F H2F2 109.9 . .
C3F C2F H2F2 109.9 . .
H2F1 C2F H2F2 108.3 . .
C4F C3F C2F 113.8(7) . .
C4F C3F H3F1 108.8 . .
C2F C3F H3F1 108.8 . .
C4F C3F H3F2 108.8 . .
C2F C3F H3F2 108.8 . .
H3F1 C3F H3F2 107.7 . .
C3F C4F H4FA 111.7 . .
C3F C4F H4FB 113.2 . .
H4FA C4F H4FB 109.5 . .
C3F C4F H4FC 103.3 . .
H4FA C4F H4FC 109.5 . .
H4FB C4F H4FC 109.5 . .
N1F C5F C6F 117.7(5) . .
N1F C5F H5F1 107.9 . .
C6F C5F H5F1 107.9 . .
N1F C5F H5F2 107.9 . .
C6F C5F H5F2 107.9 . .
H5F1 C5F H5F2 107.2 . .
C5F C6F C7F 116.0(5) . .
C5F C6F H6F1 108.3 . .
C7F C6F H6F1 108.3 . .
C5F C6F H6F2 108.3 . .
C7F C6F H6F2 108.3 . .
H6F1 C6F H6F2 107.4 . .
C6F C7F C8F 108.4(6) . .
C6F C7F H7F1 110.0 . .
C8F C7F H7F1 110.0 . .
C6F C7F H7F2 110.0 . .
C8F C7F H7F2 110.0 . .
H7F1 C7F H7F2 108.4 . .
C7F C8F H8F1 109.5 . .
C7F C8F H8F2 109.5 . .
H8F1 C8F H8F2 109.5 . .
C7F C8F H8F3 109.5 . .
H8F1 C8F H8F3 109.5 . .
H8F2 C8F H8F3 109.5 . .
N1F C9F C10F 113.1(5) . .
N1F C9F H9F1 109.0 . .
C10F C9F H9F1 109.0 . .
N1F C9F H9F2 109.0 . .
C10F C9F H9F2 109.0 . .
H9F1 C9F H9F2 107.8 . .
C9F C10F C11F 110.3(5) . .
C9F C10F H10I 109.6 . .
C11F C10F H10I 109.6 . .
C9F C10F H10J 109.6 . .
C11F C10F H10J 109.6 . .
H10I C10F H10J 108.1 . .
C10F C11F C12F 108.6(5) . .
C10F C11F H11I 110.0 . .
C12F C11F H11I 110.0 . .
C10F C11F H11J 110.0 . .
C12F C11F H11J 110.0 . .
H11I C11F H11J 108.3 . .
C11F C12F H12J 109.5 . .
C11F C12F H12K 109.5 . .
H12J C12F H12K 109.5 . .
C11F C12F H12R 109.5 . .
H12J C12F H12R 109.5 . .
H12K C12F H12R 109.5 . .
N1F C13F C14F 117.3(5) . .
N1F C13F H13G 108.0 . .
C14F C13F H13G 108.0 . .
N1F C13F H13H 108.0 . .
C14F C13F H13H 108.0 . .
H13G C13F H13H 107.2 . .
C13F C14F C15F 115.0(5) . .
C13F C14F H14G 108.5 . .
C15F C14F H14G 108.5 . .
C13F C14F H14H 108.5 . .
C15F C14F H14H 108.5 . .
H14G C14F H14H 107.5 . .
C14F C15F C16F 110.7(6) . .
C14F C15F H15G 109.5 . .
C16F C15F H15G 109.5 . .
C14F C15F H15H 109.5 . .
C16F C15F H15H 109.5 . .
H15G C15F H15H 108.1 . .
C15F C16F H16J 109.5 . .
C15F C16F H16K 109.5 . .
H16J C16F H16K 109.5 . .
C15F C16F H16L 109.5 . .
H16J C16F H16L 109.5 . .
H16K C16F H16L 109.5 . .
F1S C1S C2S 122.5(6) . .
F1S C1S C6S 117.5(6) . .
C2S C1S C6S 120.0 . .
C3S C2S C1S 120.0 . .
C3S C2S H2S 120.0 . .
C1S C2S H2S 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4S 120.0 . .
C3S C4S H4S 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5S 120.0 . .
C6S C5S H5S 120.0 . .
F2S C6S C5S 118.6(7) . .
F2S C6S C1S 121.4(7) . .
C5S C6S C1S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C4A 1.385(5) .
N1A C1A 1.387(5) .
N1A H1A 0.8600 .
C1A C2A 1.364(6) .
C1A C40A 1.520(6) .
N2A C18A 1.359(5) .
N2A C15A 1.383(5) .
N2A H2AN 0.8600 .
C2A C3A 1.407(6) .
C2A H2A 0.9300 .
C3A C4A 1.362(5) .
C3A H3A 0.9300 .
N3A C22A 1.382(5) .
N3A C25A 1.391(6) .
N3A H3A1 0.8600 .
N4A C39A 1.374(6) .
N4A C36A 1.381(6) .
N4A H4A 0.8600 .
C4A C5A 1.511(5) .
N5A N6A 1.357(5) .
N5A C14A 1.367(5) .
N5A C9A 1.442(5) .
C13A N6A 1.357(5) .
C13A C14A 1.367(5) .
C13A C9A 1.442(5) .
C5A C15A 1.514(5) .
C5A C6A 1.528(5) .
C5A C12A 1.541(5) .
N6A N6A 1.317(7) 4_565
C6A C11A 1.377(5) .
C6A C7A 1.392(5) .
N7A C35A 1.361(5) .
N7A N8A 1.361(5) .
N7A C30A 1.437(7) .
C34A C35A 1.361(5) .
C34A N8A 1.361(5) .
C34A C30A 1.437(7) .
C7A C8A 1.386(5) .
C7A H7A 0.9300 .
N8A N8A 1.304(7) 4_565
C8A C9A 1.364(5) .
C8A H8A 0.9300 .
C9A C10A 1.381(5) .
C10A C11A 1.385(5) .
C10A H10A 0.9300 .
C11A H11A 0.9300 .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
C14A C13A 1.367(5) 4_565
C14A N5A 1.367(5) 4_565
C14A H14A 0.9300 .
C15A C16A 1.352(5) .
C16A C17A 1.409(6) .
C16A H16A 0.9300 .
C17A C18A 1.374(6) .
C17A H17A 0.9300 .
C18A C19A 1.516(6) .
C19A C22A 1.516(7) .
C19A C20A 1.536(7) .
C19A C21A 1.544(6) .
C20A H20A 0.9600 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
C22A C23A 1.357(7) .
C23A C24A 1.398(8) .
C23A H23A 0.9300 .
C24A C25A 1.357(6) .
C24A H24A 0.9300 .
C25A C26A 1.499(7) .
C26A C36A 1.511(8) .
C26A C27A 1.548(7) .
C26A C33A 1.557(7) .
C27A C32A 1.348(8) .
C27A C28A 1.371(6) .
C28A C29A 1.403(7) .
C28A H28A 0.9300 .
C29A C30A 1.373(7) .
C29A H29A 0.9300 .
C30A C31A 1.359(7) .
C31A C32A 1.386(8) .
C31A H31A 0.9300 .
C32A H32A 0.9300 .
C33A H33A 0.9600 .
C33A H33B 0.9600 .
C33A H33C 0.9600 .
C35A C34A 1.360(5) 4_565
C35A N7A 1.360(5) 4_565
C35A H35A 0.9300 .
C36A C37A 1.365(7) .
C37A C38A 1.404(7) .
C37A H37A 0.9300 .
C38A C39A 1.369(6) .
C38A H38A 0.9300 .
C39A C40A 1.504(6) .
C40A C42A 1.516(6) .
C40A C41A 1.538(6) .
C41A H41A 0.9600 .
C41A H41B 0.9600 .
C41A H41C 0.9600 .
C42A H42A 0.9600 .
C42A H42B 0.9600 .
C42A H42C 0.9600 .
N1B C4B 1.363(5) .
N1B C1B 1.380(5) .
N1B H1B 0.8600 .
C1B C2B 1.354(6) .
C1B C40B 1.500(6) .
N2B C15B 1.368(5) .
N2B C18B 1.369(5) .
N2B H2BN 0.8600 .
C2B C3B 1.403(6) .
C2B H2B 0.9300 .
C3B C4B 1.366(6) .
C3B H3B 0.9300 .
N3B C25B 1.362(5) .
N3B C22B 1.373(5) .
N3B H3B1 0.8600 .
N4B C36B 1.367(5) .
N4B C39B 1.377(5) .
N4B H4B 0.8600 .
C4B C5B 1.521(6) .
N5B N6B 1.351(4) .
N5B C14B 1.364(5) .
N5B C9B 1.446(5) .
C13B N6B 1.351(4) .
C13B C14B 1.364(5) .
C13B C9B 1.446(5) .
C5B C15B 1.520(6) .
C5B C12B 1.528(6) .
C5B C6B 1.542(6) .
N6B N6B 1.315(6) 4_565
C6B C11B 1.394(6) .
C6B C7B 1.397(6) .
C7B C8B 1.375(6) .
C7B H7B 0.9300 .
C8B C9B 1.396(6) .
C8B H8B 0.9300 .
N8B N8B 1.307(6) 4_565
N8B C34B 1.366(5) .
N8B N9B 1.366(5) .
C9B C10B 1.375(6) .
C10B C11B 1.377(5) .
C10B H10B 0.9300 .
C11B H11B 0.9300 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C14B C13B 1.364(5) 4_565
C14B N5B 1.364(5) 4_565
C14B H14B 0.9300 .
C15B C16B 1.365(6) .
C16B C17B 1.397(7) .
C16B H16B 0.9300 .
C17B C18B 1.364(6) .
C17B H17B 0.9300 .
C18B C19B 1.515(6) .
C19B C22B 1.521(6) .
C19B C21B 1.544(6) .
C19B C20B 1.546(6) .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
C21B H21D 0.9600 .
C21B H21E 0.9600 .
C21B H21F 0.9600 .
C22B C23B 1.372(5) .
C23B C24B 1.410(6) .
C23B H23B 0.9300 .
C24B C25B 1.368(5) .
C24B H24B 0.9300 .
C25B C26B 1.516(6) .
C26B C36B 1.511(6) .
C26B C33B 1.534(6) .
C26B C27B 1.541(6) .
C27B C28B 1.385(6) .
C27B C32B 1.386(6) .
C28B C29B 1.380(6) .
C28B H28B 0.9300 .
C29B C30B 1.379(6) .
C29B H29B 0.9300 .
C30B C31B 1.388(6) .
C30B N9B 1.448(5) .
C30B C34B 1.448(5) .
C31B C32B 1.358(6) .
C31B H31B 0.9300 .
C32B H32B 0.9300 .
C33B H33D 0.9600 .
C33B H33E 0.9600 .
C33B H33F 0.9600 .
C34B C35B 1.348(5) .
N9B C35B 1.348(5) .
C35B N9B 1.348(5) 4_565
C35B C34B 1.348(5) 4_565
C35B H35B 0.9300 .
C36B C37B 1.362(6) .
C37B C38B 1.414(6) .
C37B H37B 0.9300 .
C38B C39B 1.355(6) .
C38B H38B 0.9300 .
C39B C40B 1.513(6) .
C40B C41B 1.533(6) .
C40B C42B 1.535(6) .
C41B H41D 0.9600 .
C41B H41E 0.9600 .
C41B H41F 0.9600 .
C42B H42D 0.9600 .
C42B H42E 0.9600 .
C42B H42F 0.9600 .
N1C C1C 1.485(5) .
N1C C9C 1.487(5) .
N1C C5C 1.488(4) .
N1C C13C 1.501(5) .
C1C C2C 1.537(3) .
C1C H1CC 0.9700 .
C1C H1CD 0.9700 .
C2C C3C 1.541(4) .
C2C H2E 0.9700 .
C2C H2F 0.9700 .
C3C C4C 1.541(4) .
C3C H3E 0.9700 .
C3C H3F 0.9700 .
C4C H4J 0.9600 .
C4C H4K 0.9600 .
C4C H4M 0.9600 .
C5C C6C 1.525(4) .
C5C H5CA 0.9700 .
C5C H5CB 0.9700 .
C6C C7C 1.540(3) .
C6C H6CA 0.9700 .
C6C H6CB 0.9700 .
C7C C8C 1.538(4) .
C7C H7CA 0.9700 .
C7C H7CB 0.9700 .
C8C H8CA 0.9600 .
C8C H8CB 0.9601 .
C8C H8CC 0.9599 .
C9C C10C 1.526(3) .
C9C H9CA 0.9700 .
C9C H9CB 0.9700 .
C10C C11C 1.533(4) .
C10C H10C 0.9700 .
C10C H10D 0.9700 .
C11C C12C 1.538(4) .
C11C H11C 0.9700 .
C11C H11D 0.9700 .
C12C H12G 0.9600 .
C12C H12H 0.9599 .
C12C H12I 0.9600 .
C13C C14C 1.529(3) .
C13C H13A 0.9700 .
C13C H13B 0.9700 .
C14C C15C 1.530(3) .
C14C H14Q 0.9700 .
C14C H143 0.9700 .
C15C C16C 1.536(3) .
C15C H15A 0.9700 .
C15C H15B 0.9700 .
C16C H16C 0.9600 .
C16C H16D 0.9600 .
C16C H16E 0.9599 .
N1D C9D 1.482(5) .
N1D C13D 1.491(5) .
N1D C1D 1.491(5) .
N1D C5D 1.497(5) .
C1D C2D 1.544(4) .
C1D H1DA 0.9700 .
C1D H1DB 0.9700 .
C2D C3D 1.541(4) .
C2D H2DA 0.9700 .
C2D H2DB 0.9700 .
C3D C4D 1.545(4) .
C3D H3DA 0.9700 .
C3D H3DB 0.9700 .
C4D H4DA 0.9600 .
C4D H4DB 0.9600 .
C4D H4DC 0.9600 .
C5D C6D 1.518(4) .
C5D H5DA 0.9700 .
C5D H5DB 0.9700 .
C6D C7D 1.536(4) .
C6D H6DA 0.9700 .
C6D H6DB 0.9700 .
C7D C8D 1.543(4) .
C7D H7DA 0.9700 .
C7D H7DB 0.9700 .
C8D H8DA 0.9600 .
C8D H8DB 0.9600 .
C8D H8DC 0.9600 .
C9D C10D 1.523(4) .
C9D H9DA 0.9700 .
C9D H9DB 0.9700 .
C10D C11D 1.528(4) .
C10D H10G 0.9700 .
C10D H10H 0.9700 .
C11D C12D 1.531(4) .
C11D H11G 0.9700 .
C11D H11H 0.9700 .
C12D H12L 0.9600 .
C12D H12M 0.9600 .
C12D H12N 0.9600 .
C13D C14D 1.532(4) .
C13D H13E 0.9700 .
C13D H13F 0.9700 .
C14D C15D 1.532(4) .
C14D H14E 0.9700 .
C14D H14F 0.9700 .
C15D C16D 1.541(4) .
C15D H15E 0.9700 .
C15D H15F 0.9700 .
C16D H16I 0.9600 .
C16D H16G 0.9600 .
C16D H16H 0.9600 .
N1D' C1D' 1.481(5) .
N1D' C9D' 1.481(5) .
N1D' C5D' 1.501(5) .
N1D' C134 1.501(5) .
C1D' C2D' 1.540(4) .
C1D' H1DC 0.9700 .
C1D' H1DD 0.9700 .
C2D' C3D' 1.543(4) .
C2D' H2DC 0.9700 .
C2D' H2DD 0.9700 .
C3D' C4D' 1.542(4) .
C3D' H3DC 0.9700 .
C3D' H3DD 0.9700 .
C4D' H4DE 0.9600 .
C4D' H4DF 0.9600 .
C4D' H4DG 0.9600 .
C5D' C6D' 1.526(4) .
C5D' H5DC 0.9700 .
C5D' H5DD 0.9700 .
C6D' C7D' 1.537(4) .
C6D' H6DE 0.9700 .
C6D' H6DF 0.9700 .
C7D' C8D' 1.539(4) .
C7D' H7DC 0.9700 .
C7D' H7DD 0.9700 .
C8D' H8DD 0.9600 .
C8D' H8DE 0.9600 .
C8D' H8DF 0.9600 .
C9D' C104 1.520(4) .
C9D' H9DC 0.9700 .
C9D' H9DD 0.9700 .
C104 C114 1.529(4) .
C104 H10O 0.9700 .
C104 H10P 0.9700 .
C114 C124 1.540(4) .
C114 H11O 0.9700 .
C114 H11P 0.9700 .
C124 H12O 0.9600 .
C124 H12P 0.9600 .
C124 H12Q 0.9600 .
C134 C144 1.530(4) .
C134 H13O 0.9700 .
C134 H13P 0.9700 .
C144 C154 1.531(4) .
C144 H14O 0.9700 .
C144 H14P 0.9700 .
C154 C164 1.540(4) .
C154 H15O 0.9700 .
C154 H15P 0.9700 .
C164 H16O 0.9600 .
C164 H16P 0.9600 .
C164 H16Q 0.9600 .
N1E C9E 1.487(5) .
N1E C5E 1.490(4) .
N1E C1E 1.491(4) .
N1E C13E 1.498(5) .
C1E C2E 1.536(3) .
C1E H1E1 0.9700 .
C1E H1E2 0.9700 .
C2E C3E 1.543(3) .
C2E H2E1 0.9700 .
C2E H2E2 0.9700 .
C3E C4E 1.554(5) .
C3E H3E1 0.9700 .
C3E H3E2 0.9700 .
C4E H4E1 0.9600 .
C4E H4E2 0.9600 .
C4E H4E3 0.9601 .
C5E C6E 1.518(3) .
C5E H5E1 0.9700 .
C5E H5E2 0.9700 .
C6E C7E 1.532(3) .
C6E H6E1 0.9700 .
C6E H6E2 0.9700 .
C7E C8E 1.545(4) .
C7E H7E1 0.9700 .
C7E H7E2 0.9700 .
C8E H8E1 0.9600 .
C8E H8E2 0.9600 .
C8E H8E3 0.9601 .
C9E C10E 1.523(3) .
C9E H9E1 0.9700 .
C9E H9E2 0.9700 .
C10E C11E 1.528(3) .
C10E H10U 0.9700 .
C10E H10V 0.9700 .
C11E C12E 1.537(4) .
C11E H11U 0.9700 .
C11E H11V 0.9700 .
C12E H12U 0.9600 .
C12E H12V 0.9600 .
C12E H12W 0.9600 .
C13E C14E 1.529(3) .
C13E H13C 0.9700 .
C13E H13D 0.9700 .
C14E C15E 1.534(3) .
C14E H14C 0.9700 .
C14E H14D 0.9700 .
C15E C16E 1.537(4) .
C15E H15C 0.9700 .
C15E H15D 0.9700 .
C16E H16X 0.9599 .
C16E H16Y 0.9600 .
C16E H16Z 0.9600 .
N1F C9F 1.505(6) .
N1F C5F 1.506(7) .
N1F C1F 1.506(7) .
N1F C13F 1.511(7) .
C1F C2F 1.526(5) .
C1F H1F1 0.9700 .
C1F H1F2 0.9700 .
C2F C3F 1.548(5) .
C2F H2F1 0.9700 .
C2F H2F2 0.9700 .
C3F C4F 1.451(12) .
C3F H3F1 0.9700 .
C3F H3F2 0.9700 .
C4F H4FA 0.9601 .
C4F H4FB 0.9599 .
C4F H4FC 0.9598 .
C5F C6F 1.518(5) .
C5F H5F1 0.9700 .
C5F H5F2 0.9700 .
C6F C7F 1.520(5) .
C6F H6F1 0.9700 .
C6F H6F2 0.9700 .
C7F C8F 1.547(5) .
C7F H7F1 0.9700 .
C7F H7F2 0.9700 .
C8F H8F1 0.9600 .
C8F H8F2 0.9600 .
C8F H8F3 0.9600 .
C9F C10F 1.525(5) .
C9F H9F1 0.9700 .
C9F H9F2 0.9700 .
C10F C11F 1.537(5) .
C10F H10I 0.9700 .
C10F H10J 0.9700 .
C11F C12F 1.539(5) .
C11F H11I 0.9700 .
C11F H11J 0.9700 .
C12F H12J 0.9600 .
C12F H12K 0.9600 .
C12F H12R 0.9600 .
C13F C14F 1.523(4) .
C13F H13G 0.9700 .
C13F H13H 0.9700 .
C14F C15F 1.535(5) .
C14F H14G 0.9700 .
C14F H14H 0.9700 .
C15F C16F 1.540(5) .
C15F H15G 0.9700 .
C15F H15H 0.9700 .
C16F H16J 0.9600 .
C16F H16K 0.9600 .
C16F H16L 0.9600 .
F1S C1S 1.339(8) .
F2S C6S 1.321(10) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C2S H2S 0.9300 .
C3S C4S 1.3900 .
C3S H3S 0.9300 .
C4S C5S 1.3900 .
C4S H4S 0.9300 .
C5S C6S 1.3900 .
C5S H5S 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4A N1A C1A C2A 0.3(4) . .
C4A N1A C1A C40A -177.6(4) . .
N1A C1A C2A C3A -0.3(5) . .
C40A C1A C2A C3A 177.4(4) . .
C1A C2A C3A C4A 0.1(5) . .
C2A C3A C4A N1A 0.1(4) . .
C2A C3A C4A C5A -177.8(4) . .
C1A N1A C4A C3A -0.2(4) . .
C1A N1A C4A C5A 177.8(3) . .
C3A C4A C5A C15A -116.6(5) . .
N1A C4A C5A C15A 65.8(4) . .
C3A C4A C5A C6A 118.7(4) . .
N1A C4A C5A C6A -58.9(5) . .
C3A C4A C5A C12A 3.3(6) . .
N1A C4A C5A C12A -174.3(3) . .
C14A N5A N6A N6A -0.3(4) . 4_565
C9A N5A N6A N6A 174.6(3) . 4_565
C14A C13A N6A N6A -0.3(4) . 4_565
C9A C13A N6A N6A 174.6(3) . 4_565
C4A C5A C6A C11A -35.6(5) . .
C15A C5A C6A C11A -161.6(4) . .
C12A C5A C6A C11A 81.0(4) . .
C4A C5A C6A C7A 149.4(4) . .
C15A C5A C6A C7A 23.4(5) . .
C12A C5A C6A C7A -93.9(4) . .
C11A C6A C7A C8A 2.3(6) . .
C5A C6A C7A C8A 177.5(4) . .
C35A N7A N8A N8A -0.1(4) . 4_565
C30A N7A N8A N8A -177.5(3) . 4_565
C35A C34A N8A N8A -0.1(4) . 4_565
C30A C34A N8A N8A -177.5(3) . 4_565
C6A C7A C8A C9A -0.8(6) . .
C7A C8A C9A C10A -2.0(6) . .
C7A C8A C9A C13A 177.8(4) . .
C7A C8A C9A N5A 177.8(4) . .
N6A C13A C9A C8A 179.2(4) . .
C14A C13A C9A C8A -7.0(7) . .
N6A C13A C9A C10A -1.0(6) . .
C14A C13A C9A C10A 172.8(5) . .
N6A N5A C9A C8A 179.2(4) . .
C14A N5A C9A C8A -7.0(7) . .
N6A N5A C9A C10A -1.0(6) . .
C14A N5A C9A C10A 172.8(5) . .
C8A C9A C10A C11A 3.2(6) . .
C13A C9A C10A C11A -176.6(4) . .
N5A C9A C10A C11A -176.6(4) . .
C7A C6A C11A C10A -1.1(6) . .
C5A C6A C11A C10A -176.2(4) . .
C9A C10A C11A C6A -1.6(6) . .
N6A C13A C14A C13A 0.4(6) . 4_565
C9A C13A C14A C13A -174.1(3) . 4_565
N6A N5A C14A N5A 0.4(6) . 4_565
C9A N5A C14A N5A -174.1(3) . 4_565
C18A N2A C15A C16A 1.4(5) . .
C18A N2A C15A C5A -170.8(4) . .
C4A C5A C15A C16A 119.0(5) . .
C6A C5A C15A C16A -116.1(5) . .
C12A C5A C15A C16A -0.5(6) . .
C4A C5A C15A N2A -71.0(5) . .
C6A C5A C15A N2A 54.0(5) . .
C12A C5A C15A N2A 169.5(3) . .
N2A C15A C16A C17A -0.9(4) . .
C5A C15A C16A C17A 170.2(4) . .
C15A C16A C17A C18A 0.1(5) . .
C15A N2A C18A C17A -1.4(5) . .
C15A N2A C18A C19A 175.7(4) . .
C16A C17A C18A N2A 0.8(5) . .
C16A C17A C18A C19A -175.9(5) . .
N2A C18A C19A C22A 68.5(6) . .
C17A C18A C19A C22A -115.3(5) . .
N2A C18A C19A C20A -54.0(6) . .
C17A C18A C19A C20A 122.2(5) . .
N2A C18A C19A C21A -171.0(4) . .
C17A C18A C19A C21A 5.2(8) . .
C25A N3A C22A C23A 0.6(5) . .
C25A N3A C22A C19A -178.6(4) . .
C18A C19A C22A C23A 112.4(6) . .
C20A C19A C22A C23A -126.2(6) . .
C21A C19A C22A C23A -8.0(7) . .
C18A C19A C22A N3A -68.7(6) . .
C20A C19A C22A N3A 52.7(6) . .
C21A C19A C22A N3A 170.9(4) . .
N3A C22A C23A C24A -0.6(6) . .
C19A C22A C23A C24A 178.4(5) . .
C22A C23A C24A C25A 0.4(6) . .
C23A C24A C25A N3A -0.1(6) . .
C23A C24A C25A C26A -173.7(5) . .
C22A N3A C25A C24A -0.3(5) . .
C22A N3A C25A C26A 174.2(4) . .
C24A C25A C26A C36A -116.3(6) . .
N3A C25A C26A C36A 70.9(6) . .
C24A C25A C26A C27A 118.2(6) . .
N3A C25A C26A C27A -54.6(6) . .
C24A C25A C26A C33A 2.1(8) . .
N3A C25A C26A C33A -170.7(4) . .
C25A C26A C27A C32A -29.9(6) . .
C36A C26A C27A C32A -155.6(5) . .
C33A C26A C27A C32A 86.5(6) . .
C25A C26A C27A C28A 153.3(4) . .
C36A C26A C27A C28A 27.6(6) . .
C33A C26A C27A C28A -90.3(5) . .
C32A C27A C28A C29A 1.8(7) . .
C26A C27A C28A C29A 178.6(4) . .
C27A C28A C29A C30A 0.5(7) . .
C28A C29A C30A C31A -2.8(7) . .
C28A C29A C30A N7A 177.7(4) . .
C28A C29A C30A C34A 177.7(4) . .
C35A N7A C30A C31A 21.4(8) . .
N8A N7A C30A C31A -161.8(5) . .
C35A N7A C30A C29A -159.1(6) . .
N8A N7A C30A C29A 17.7(7) . .
C35A C34A C30A C31A 21.4(8) . .
N8A C34A C30A C31A -161.8(5) . .
C35A C34A C30A C29A -159.1(6) . .
N8A C34A C30A C29A 17.7(7) . .
C29A C30A C31A C32A 2.8(9) . .
N7A C30A C31A C32A -177.6(5) . .
C34A C30A C31A C32A -177.6(5) . .
C28A C27A C32A C31A -1.8(9) . .
C26A C27A C32A C31A -178.7(5) . .
C30A C31A C32A C27A -0.5(10) . .
N8A N7A C35A N7A 0.2(7) . 4_565
C30A N7A C35A N7A 177.5(3) . 4_565
N8A C34A C35A C34A 0.2(7) . 4_565
C30A C34A C35A C34A 177.5(3) . 4_565
C39A N4A C36A C37A 0.7(5) . .
C39A N4A C36A C26A -179.4(4) . .
C25A C26A C36A C37A 108.6(6) . .
C27A C26A C36A C37A -127.0(5) . .
C33A C26A C36A C37A -9.6(7) . .
C25A C26A C36A N4A -71.2(5) . .
C27A C26A C36A N4A 53.2(6) . .
C33A C26A C36A N4A 170.6(4) . .
N4A C36A C37A C38A -0.7(5) . .
C26A C36A C37A C38A 179.4(4) . .
C36A C37A C38A C39A 0.5(5) . .
C37A C38A C39A N4A -0.1(5) . .
C37A C38A C39A C40A -174.6(4) . .
C36A N4A C39A C38A -0.4(5) . .
C36A N4A C39A C40A 174.8(4) . .
C38A C39A C40A C42A 5.6(7) . .
N4A C39A C40A C42A -168.1(4) . .
C38A C39A C40A C1A -114.2(5) . .
N4A C39A C40A C1A 72.0(5) . .
C38A C39A C40A C41A 123.6(5) . .
N4A C39A C40A C41A -50.2(5) . .
C2A C1A C40A C39A 118.7(5) . .
N1A C1A C40A C39A -64.0(5) . .
C2A C1A C40A C42A -1.6(6) . .
N1A C1A C40A C42A 175.8(4) . .
C2A C1A C40A C41A -118.6(5) . .
N1A C1A C40A C41A 58.7(5) . .
C4B N1B C1B C2B 0.1(4) . .
C4B N1B C1B C40B -176.7(3) . .
N1B C1B C2B C3B -0.3(4) . .
C40B C1B C2B C3B 176.1(4) . .
C1B C2B C3B C4B 0.4(5) . .
C1B N1B C4B C3B 0.1(4) . .
C1B N1B C4B C5B -179.2(3) . .
C2B C3B C4B N1B -0.3(4) . .
C2B C3B C4B C5B 178.9(4) . .
N1B C4B C5B C15B 70.0(5) . .
C3B C4B C5B C15B -109.1(5) . .
N1B C4B C5B C12B -170.2(3) . .
C3B C4B C5B C12B 10.6(6) . .
N1B C4B C5B C6B -52.4(5) . .
C3B C4B C5B C6B 128.5(4) . .
C14B N5B N6B N6B -0.4(4) . 4_565
C9B N5B N6B N6B 178.6(3) . 4_565
C14B C13B N6B N6B -0.4(4) . 4_565
C9B C13B N6B N6B 178.6(3) . 4_565
C15B C5B C6B C11B -156.2(4) . .
C4B C5B C6B C11B -33.2(5) . .
C12B C5B C6B C11B 85.8(5) . .
C15B C5B C6B C7B 28.0(5) . .
C4B C5B C6B C7B 151.1(4) . .
C12B C5B C6B C7B -90.0(5) . .
C11B C6B C7B C8B 0.9(6) . .
C5B C6B C7B C8B 176.9(4) . .
C6B C7B C8B C9B -0.4(6) . .
C7B C8B C9B C10B -0.5(6) . .
C7B C8B C9B N5B 178.3(4) . .
C7B C8B C9B C13B 178.3(4) . .
N6B N5B C9B C10B -25.6(6) . .
C14B N5B C9B C10B 153.2(5) . .
N6B N5B C9B C8B 155.7(4) . .
C14B N5B C9B C8B -25.5(6) . .
N6B C13B C9B C10B -25.6(6) . .
C14B C13B C9B C10B 153.2(5) . .
N6B C13B C9B C8B 155.7(4) . .
C14B C13B C9B C8B -25.5(6) . .
C8B C9B C10B C11B 0.9(6) . .
N5B C9B C10B C11B -177.8(4) . .
C13B C9B C10B C11B -177.8(4) . .
C9B C10B C11B C6B -0.5(6) . .
C7B C6B C11B C10B -0.4(6) . .
C5B C6B C11B C10B -176.3(4) . .
N6B C13B C14B C13B 0.7(6) . 4_565
C9B C13B C14B C13B -178.3(2) . 4_565
N6B N5B C14B N5B 0.7(6) . 4_565
C9B N5B C14B N5B -178.3(2) . 4_565
C18B N2B C15B C16B 1.5(5) . .
C18B N2B C15B C5B -173.1(4) . .
C4B C5B C15B C16B 114.4(5) . .
C12B C5B C15B C16B -5.2(6) . .
C6B C5B C15B C16B -122.0(5) . .
C4B C5B C15B N2B -72.3(5) . .
C12B C5B C15B N2B 168.0(4) . .
C6B C5B C15B N2B 51.2(5) . .
N2B C15B C16B C17B -0.9(5) . .
C5B C15B C16B C17B 173.1(4) . .
C15B C16B C17B C18B 0.0(6) . .
C16B C17B C18B N2B 0.9(5) . .
C16B C17B C18B C19B -175.8(4) . .
C15B N2B C18B C17B -1.5(5) . .
C15B N2B C18B C19B 175.5(4) . .
C17B C18B C19B C22B -110.3(5) . .
N2B C18B C19B C22B 73.5(5) . .
C17B C18B C19B C21B 8.2(7) . .
N2B C18B C19B C21B -167.9(4) . .
C17B C18B C19B C20B 127.7(5) . .
N2B C18B C19B C20B -48.5(5) . .
C25B N3B C22B C23B 0.9(4) . .
C25B N3B C22B C19B -178.0(4) . .
C18B C19B C22B C23B 112.0(5) . .
C21B C19B C22B C23B -7.2(7) . .
C20B C19B C22B C23B -125.8(5) . .
C18B C19B C22B N3B -69.4(5) . .
C21B C19B C22B N3B 171.4(4) . .
C20B C19B C22B N3B 52.8(5) . .
N3B C22B C23B C24B -1.2(4) . .
C19B C22B C23B C24B 177.5(4) . .
C22B C23B C24B C25B 1.1(5) . .
C22B N3B C25B C24B -0.2(4) . .
C22B N3B C25B C26B 172.8(3) . .
C23B C24B C25B N3B -0.5(4) . .
C23B C24B C25B C26B -172.8(4) . .
N3B C25B C26B C36B 69.7(5) . .
C24B C25B C26B C36B -119.0(5) . .
N3B C25B C26B C33B -169.9(4) . .
C24B C25B C26B C33B 1.4(6) . .
N3B C25B C26B C27B -53.7(5) . .
C24B C25B C26B C27B 117.6(5) . .
C36B C26B C27B C28B 29.9(5) . .
C25B C26B C27B C28B 154.2(4) . .
C33B C26B C27B C28B -88.8(5) . .
C36B C26B C27B C32B -154.3(4) . .
C25B C26B C27B C32B -30.0(5) . .
C33B C26B C27B C32B 87.0(5) . .
C32B C27B C28B C29B 2.3(6) . .
C26B C27B C28B C29B 178.1(4) . .
C27B C28B C29B C30B -0.9(6) . .
C28B C29B C30B C31B -1.8(6) . .
C28B C29B C30B N9B 176.4(4) . .
C28B C29B C30B C34B 176.4(4) . .
C29B C30B C31B C32B 3.3(7) . .
N9B C30B C31B C32B -175.0(4) . .
C34B C30B C31B C32B -175.0(4) . .
C30B C31B C32B C27B -1.9(7) . .
C28B C27B C32B C31B -0.8(7) . .
C26B C27B C32B C31B -176.7(4) . .
N8B N8B C34B C35B 0.2(4) 4_565 .
N8B N8B C34B C30B -176.9(3) 4_565 .
C29B C30B C34B C35B -166.2(5) . .
C31B C30B C34B C35B 12.1(7) . .
C29B C30B C34B N8B 10.2(6) . .
C31B C30B C34B N8B -171.6(4) . .
N8B N8B N9B C35B 0.2(4) 4_565 .
N8B N8B N9B C30B -176.9(3) 4_565 .
C29B C30B N9B C35B -166.2(5) . .
C31B C30B N9B C35B 12.1(7) . .
C29B C30B N9B N8B 10.2(6) . .
C31B C30B N9B N8B -171.6(4) . .
N8B C34B C35B C34B -0.3(6) . 4_565
C30B C34B C35B C34B 176.5(3) . 4_565
N8B N9B C35B N9B -0.3(6) . 4_565
C30B N9B C35B N9B 176.5(3) . 4_565
C39B N4B C36B C37B 0.7(4) . .
C39B N4B C36B C26B -176.0(4) . .
C25B C26B C36B C37B 117.4(5) . .
C33B C26B C36B C37B -2.6(6) . .
C27B C26B C36B C37B -120.2(5) . .
C25B C26B C36B N4B -66.8(5) . .
C33B C26B C36B N4B 173.2(4) . .
C27B C26B C36B N4B 55.6(5) . .
N4B C36B C37B C38B -0.1(4) . .
C26B C36B C37B C38B 176.3(4) . .
C36B C37B C38B C39B -0.5(5) . .
C37B C38B C39B N4B 0.9(4) . .
C37B C38B C39B C40B -177.1(4) . .
C36B N4B C39B C38B -1.0(4) . .
C36B N4B C39B C40B 177.2(4) . .
C2B C1B C40B C39B 110.8(5) . .
N1B C1B C40B C39B -73.4(5) . .
C2B C1B C40B C41B -126.3(5) . .
N1B C1B C40B C41B 49.6(5) . .
C2B C1B C40B C42B -8.1(6) . .
N1B C1B C40B C42B 167.7(4) . .
C38B C39B C40B C1B -115.6(5) . .
N4B C39B C40B C1B 66.7(5) . .
C38B C39B C40B C41B 121.0(5) . .
N4B C39B C40B C41B -56.6(5) . .
C38B C39B C40B C42B 4.0(6) . .
N4B C39B C40B C42B -173.7(4) . .
C9C N1C C1C C2C -63.6(8) . .
C5C N1C C1C C2C 53.4(8) . .
C13C N1C C1C C2C 173.6(7) . .
N1C C1C C2C C3C 159.6(7) . .
C1C C2C C3C C4C -88.4(10) . .
C1C N1C C5C C6C 64.2(11) . .
C9C N1C C5C C6C -176.2(10) . .
C13C N1C C5C C6C -54.7(11) . .
N1C C5C C6C C7C -178.0(8) . .
C5C C6C C7C C8C -146.0(13) . .
C1C N1C C9C C10C -172.7(7) . .
C5C N1C C9C C10C 67.6(8) . .
C13C N1C C9C C10C -52.5(8) . .
N1C C9C C10C C11C 172.1(6) . .
C9C C10C C11C C12C -72.4(11) . .
C1C N1C C13C C14C 65.7(8) . .
C9C N1C C13C C14C -56.0(7) . .
C5C N1C C13C C14C -173.9(6) . .
N1C C13C C14C C15C 169.0(5) . .
C13C C14C C15C C16C -72.6(9) . .
C9D N1D C1D C2D -73.2(14) . .
C13D N1D C1D C2D 161.4(13) . .
C5D N1D C1D C2D 43.0(14) . .
N1D C1D C2D C3D 166.6(14) . .
C1D C2D C3D C4D 176.3(18) . .
C9D N1D C5D C6D -117.0(11) . .
C13D N1D C5D C6D 5.8(12) . .
C1D N1D C5D C6D 123.0(10) . .
N1D C5D C6D C7D -67.5(12) . .
C5D C6D C7D C8D -118.6(15) . .
C13D N1D C9D C10D 11.9(12) . .
C1D N1D C9D C10D -110.5(11) . .
C5D N1D C9D C10D 132.3(11) . .
N1D C9D C10D C11D -121.7(10) . .
C9D C10D C11D C12D -126.5(12) . .
C9D N1D C13D C14D -56.7(10) . .
C1D N1D C13D C14D 67.7(10) . .
C5D N1D C13D C14D -175.1(9) . .
N1D C13D C14D C15D -137.7(8) . .
C13D C14D C15D C16D 102.9(11) . .
C9D' N1D' C1D' C2D' -64.0(15) . .
C5D' N1D' C1D' C2D' 54.0(15) . .
C134 N1D' C1D' C2D' 171.3(14) . .
N1D' C1D' C2D' C3D' -162.5(14) . .
C1D' C2D' C3D' C4D' -165.7(17) . .
C1D' N1D' C5D' C6D' -92.1(13) . .
C9D' N1D' C5D' C6D' 30.7(14) . .
C134 N1D' C5D' C6D' 151.4(13) . .
N1D' C5D' C6D' C7D' -164.2(11) . .
C5D' C6D' C7D' C8D' -103.6(19) . .
C1D' N1D' C9D' C104 -72.9(10) . .
C5D' N1D' C9D' C104 167.2(10) . .
C134 N1D' C9D' C104 49.0(11) . .
N1D' C9D' C104 C114 -102.1(13) . .
C9D' C104 C114 C124 -158.5(15) . .
C1D' N1D' C134 C144 -21.0(9) . .
C9D' N1D' C134 C144 -146.5(8) . .
C5D' N1D' C134 C144 96.9(8) . .
N1D' C134 C144 C154 -100.1(12) . .
C134 C144 C154 C164 -154.7(11) . .
C9E N1E C1E C2E -62.7(7) . .
C5E N1E C1E C2E 55.4(7) . .
C13E N1E C1E C2E 174.9(7) . .
N1E C1E C2E C3E 164.9(6) . .
C1E C2E C3E C4E -177.5(8) . .
C9E N1E C5E C6E -164.6(5) . .
C1E N1E C5E C6E 74.8(6) . .
C13E N1E C5E C6E -41.3(7) . .
N1E C5E C6E C7E -83.9(8) . .
C5E C6E C7E C8E -172.4(9) . .
C5E N1E C9E C10E -178.6(5) . .
C1E N1E C9E C10E -59.1(6) . .
C13E N1E C9E C10E 59.0(6) . .
N1E C9E C10E C11E 90.3(8) . .
C9E C10E C11E C12E 157.5(10) . .
C9E N1E C13E C14E 51.6(8) . .
C5E N1E C13E C14E -68.5(8) . .
C1E N1E C13E C14E 172.9(6) . .
N1E C13E C14E C15E 167.4(6) . .
C13E C14E C15E C16E -73.3(9) . .
C9F N1F C1F C2F 178.8(8) . .
C5F N1F C1F C2F 58.1(9) . .
C13F N1F C1F C2F -61.3(9) . .
N1F C1F C2F C3F -166.4(7) . .
C1F C2F C3F C4F 83.3(11) . .
C9F N1F C5F C6F -70.5(7) . .
C1F N1F C5F C6F 47.4(8) . .
C13F N1F C5F C6F 168.9(6) . .
N1F C5F C6F C7F 83.1(9) . .
C5F C6F C7F C8F 168.2(11) . .
C5F N1F C9F C10F -54.5(8) . .
C1F N1F C9F C10F -176.8(7) . .
C13F N1F C9F C10F 63.6(7) . .
N1F C9F C10F C11F -168.3(6) . .
C9F C10F C11F C12F 177.9(8) . .
C9F N1F C13F C14F 55.2(7) . .
C5F N1F C13F C14F 175.5(5) . .
C1F N1F C13F C14F -61.4(7) . .
N1F C13F C14F C15F -87.6(8) . .
C13F C14F C15F C16F -153.7(10) . .
F1S C1S C2S C3S -177.5(7) . .
C6S C1S C2S C3S 0.0 . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S F2S -178.5(9) . .
C4S C5S C6S C1S 0.0 . .
F1S C1S C6S F2S -3.9(11) . .
C2S C1S C6S F2S 178.4(9) . .
F1S C1S C6S C5S 177.6(7) . .
C2S C1S C6S C5S 0.0 . .
