#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:30:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249221.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_7249221
loop_
_publ_author_name
'Vinodh, Mickey'
'Al-Azemi, Talal F.'
_publ_section_title
;
 Solvent-induced supramolecular self-assembly in a solid-state
 A1/A2-difunctionlized pillar[5]arene host
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5138
_journal_page_last               5143
_journal_paper_doi               10.1039/D4CE00771A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C127 H154 Br2 N5 O20'
_chemical_formula_weight         2230.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.573(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.665(2)
_cell_length_b                   16.584(2)
_cell_length_c                   38.621(4)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.89
_cell_measurement_theta_min      3.49
_cell_volume                     12591(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            64117
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         67.000
_diffrn_reflns_theta_min         3.651
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             4724
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.591
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11138
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.604
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.1121
_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)+(0.1459P)²+6.5385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3233
_refine_ls_wR_factor_ref         0.3467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8125
_reflns_number_total             11138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00771a2.cif
_cod_data_source_block           Pillar_ADN2
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249218--7249222.cif.
;
_cod_original_cell_volume        12591(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249221
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.22995(5) -0.04335(6) 0.29782(2) 0.1237(4) Uani 1 1 d . . . . .
O1 O 0.86579(17) 0.3044(3) 0.64330(10) 0.0868(11) Uani 1 1 d . . . . .
N1 N 0.7803(10) 0.5685(9) 0.7010(4) 0.244(6) Uani 1 1 d . U . . .
N2 N 0.5518(7) 0.4040(8) 0.5392(4) 0.188(4) Uani 1 1 d . U . . .
C2 C 0.7515(2) 0.2520(3) 0.65081(12) 0.0592(11) Uani 1 1 d . . . . .
H2 H 0.758553 0.251137 0.675242 0.071 Uiso 1 1 calc R U . . .
O3 O 0.88767(19) 0.6012(2) 0.60085(10) 0.0814(10) Uani 1 1 d . . . . .
C3 C 0.8032(2) 0.2773(3) 0.63053(12) 0.0610(11) Uani 1 1 d . . . . .
O4 O 0.77195(18) 0.3679(2) 0.51587(9) 0.0749(9) Uani 1 1 d . . . . .
C4 C 0.7954(2) 0.2795(2) 0.59467(12) 0.0558(10) Uani 1 1 d . . . . .
O5 O 0.68610(19) 0.7695(2) 0.64658(9) 0.0790(10) Uani 1 1 d . . . . .
C1 C 0.6895(2) 0.2277(2) 0.63693(11) 0.0547(10) Uani 1 1 d . . . . .
O2 O 0.61811(15) 0.2034(2) 0.58833(8) 0.0647(8) Uani 1 1 d . . . . .
C5 C 0.7328(2) 0.2538(3) 0.58053(12) 0.0559(10) Uani 1 1 d . . . . .
H5 H 0.725976 0.253887 0.556085 0.067 Uiso 1 1 calc R U . . .
O6 O 0.6755(2) 0.6483(3) 0.51370(9) 0.0844(11) Uani 1 1 d . . . . .
C6 C 0.6809(2) 0.2283(2) 0.60102(11) 0.0538(10) Uani 1 1 d . . . . .
O7 O 0.55302(19) 0.5817(2) 0.72054(8) 0.0713(9) Uani 1 1 d . . . . .
C7 C 0.8499(2) 0.3123(3) 0.57164(13) 0.0620(11) Uani 1 1 d . . . . .
H7A H 0.848678 0.282516 0.549411 0.074 Uiso 1 1 calc R U . . .
H7B H 0.895099 0.303393 0.582927 0.074 Uiso 1 1 calc R U . . .
O8 O 0.4635(2) 0.6467(2) 0.58702(9) 0.0781(10) Uani 1 1 d . . . . .
C8 C 0.8404(2) 0.4018(3) 0.56452(11) 0.0551(10) Uani 1 1 d . . . . .
O9 O 0.6575(2) 0.3025(2) 0.71622(9) 0.0858(11) Uani 1 1 d . . . . .
C9 C 0.8703(2) 0.4595(3) 0.58584(12) 0.0582(10) Uani 1 1 d . . . . .
H9 H 0.898942 0.442822 0.604702 0.070 Uiso 1 1 calc R U . . .
O10 O 0.42787(15) 0.3721(2) 0.63661(9) 0.0672(8) Uani 1 1 d . . . . .
C10 C 0.8592(2) 0.5416(3) 0.58027(12) 0.0586(11) Uani 1 1 d . . . . .
C11 C 0.8181(2) 0.5682(3) 0.55259(11) 0.0560(10) Uani 1 1 d . . . . .
C12 C 0.7887(2) 0.5092(3) 0.53139(11) 0.0583(10) Uani 1 1 d . . . . .
H12 H 0.760287 0.525561 0.512385 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7992(2) 0.4284(3) 0.53679(11) 0.0570(10) Uani 1 1 d . . . . .
C14 C 0.8043(2) 0.6559(3) 0.54624(13) 0.0656(12) Uani 1 1 d . . . . .
H14A H 0.799957 0.665445 0.520968 0.079 Uiso 1 1 calc R U . . .
H14B H 0.843527 0.687838 0.555219 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7399(2) 0.6853(3) 0.56334(11) 0.0566(10) Uani 1 1 d . . . . .
C16 C 0.7430(2) 0.7154(3) 0.59678(12) 0.0608(11) Uani 1 1 d . . . . .
H16 H 0.785985 0.719926 0.608473 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6852(2) 0.7391(3) 0.61357(11) 0.0587(10) Uani 1 1 d . . . . .
C18 C 0.6213(2) 0.7323(2) 0.59716(11) 0.0535(10) Uani 1 1 d . . . . .
C19 C 0.6180(2) 0.7036(3) 0.56393(12) 0.0579(10) Uani 1 1 d . . . . .
H19 H 0.574979 0.699916 0.552189 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6762(2) 0.6795(3) 0.54693(11) 0.0595(10) Uani 1 1 d . . . . .
C21 C 0.5575(2) 0.7542(3) 0.61593(12) 0.0615(11) Uani 1 1 d . . . . .
H21A H 0.522530 0.773525 0.598946 0.074 Uiso 1 1 calc R U . . .
H21B H 0.567654 0.798748 0.632355 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5295(2) 0.6826(2) 0.63568(11) 0.0526(9) Uani 1 1 d . . . . .
C23 C 0.5528(2) 0.6676(3) 0.66957(11) 0.0557(10) Uani 1 1 d . . . . .
H23 H 0.584770 0.703182 0.680350 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5297(2) 0.6013(2) 0.68754(10) 0.0518(9) Uani 1 1 d . . . . .
C25 C 0.4815(2) 0.5497(2) 0.67298(10) 0.0495(9) Uani 1 1 d . . . . .
C26 C 0.4582(2) 0.5656(3) 0.63952(11) 0.0543(10) Uani 1 1 d . . . . .
H26 H 0.424819 0.531366 0.629078 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4827(2) 0.6303(3) 0.62094(11) 0.0548(10) Uani 1 1 d . . . . .
C28 C 0.4569(2) 0.4757(2) 0.69216(11) 0.0526(9) Uani 1 1 d . . . . .
H28A H 0.459028 0.486237 0.717399 0.063 Uiso 1 1 calc R U . . .
H28B H 0.408922 0.464704 0.685330 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4996(2) 0.4027(2) 0.68433(10) 0.0473(9) Uani 1 1 d . . . . .
C30 C 0.5571(2) 0.3846(3) 0.70466(10) 0.0543(10) Uani 1 1 d . . . . .
H30 H 0.567410 0.417138 0.724373 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5996(2) 0.3216(3) 0.69725(11) 0.0581(10) Uani 1 1 d . . . . .
C32 C 0.5855(2) 0.2716(2) 0.66885(10) 0.0508(9) Uani 1 1 d . . . . .
C33 C 0.5279(2) 0.2891(2) 0.64851(10) 0.0499(9) Uani 1 1 d . . . . .
H33 H 0.517164 0.256249 0.628968 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4861(2) 0.3531(2) 0.65607(10) 0.0499(9) Uani 1 1 d . . . . .
C35 C 0.6317(2) 0.2025(3) 0.66014(12) 0.0594(10) Uani 1 1 d . . . . .
H35A H 0.604586 0.159824 0.648351 0.071 Uiso 1 1 calc R U . . .
H35B H 0.651239 0.179536 0.681873 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8854(3) 0.2837(5) 0.67750(18) 0.1051(19) Uani 1 1 d . U . . .
H36A H 0.870172 0.227524 0.681143 0.126 Uiso 0.518(10) 1 calc R U P A 1
H36B H 0.935791 0.282648 0.678422 0.126 Uiso 0.518(10) 1 calc R U P A 1
H36C H 0.902479 0.227608 0.679057 0.126 Uiso 0.482(10) 1 calc R U P A 2
H36D H 0.847654 0.290864 0.693639 0.126 Uiso 0.482(10) 1 calc R U P A 2
C37A C 0.8663(6) 0.3255(10) 0.7047(4) 0.103(3) Uani 0.518(10) 1 d . U P A 1
C38A C 0.8553(9) 0.3677(12) 0.7279(5) 0.139(6) Uani 0.518(10) 1 d . U P A 1
H38A H 0.846341 0.402270 0.746825 0.166 Uiso 0.518(10) 1 calc R U P A 1
C37B C 0.9448(6) 0.3477(10) 0.6846(4) 0.098(3) Uani 0.482(10) 1 d . U P A 2
C38B C 0.9895(8) 0.3902(11) 0.6908(4) 0.113(5) Uani 0.482(10) 1 d . U P A 2
H38B H 1.026587 0.425407 0.695959 0.136 Uiso 0.482(10) 1 calc R U P A 2
C39 C 0.6102(2) 0.1945(3) 0.55194(12) 0.0615(11) Uani 1 1 d . . . . .
H39A H 0.644015 0.155608 0.543401 0.074 Uiso 1 1 calc R U . . .
H39B H 0.617595 0.247001 0.540412 0.074 Uiso 1 1 calc R U . . .
C40 C 0.5395(2) 0.1647(3) 0.54374(12) 0.0623(11) Uani 1 1 d . . . . .
H40A H 0.506287 0.206833 0.549949 0.075 Uiso 1 1 calc R U . . .
H40B H 0.530429 0.116396 0.557965 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5295(2) 0.1436(3) 0.50584(12) 0.0624(11) Uani 1 1 d . . . . .
H41A H 0.538395 0.192158 0.491783 0.075 Uiso 1 1 calc R U . . .
H41B H 0.563367 0.102151 0.499710 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4598(2) 0.1126(3) 0.49651(11) 0.0598(10) Uani 1 1 d . . . . .
H42A H 0.426143 0.155304 0.501286 0.072 Uiso 1 1 calc R U . . .
H42B H 0.449741 0.066088 0.511626 0.072 Uiso 1 1 calc R U . . .
C43 C 0.4507(2) 0.0864(3) 0.45892(11) 0.0593(10) Uani 1 1 d . . . . .
H43A H 0.465098 0.131230 0.443847 0.071 Uiso 1 1 calc R U . . .
H43B H 0.481298 0.040183 0.454781 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3799(3) 0.0628(3) 0.44858(12) 0.0652(12) Uani 1 1 d . . . . .
H44A H 0.349114 0.108590 0.453001 0.078 Uiso 1 1 calc R U . . .
H44B H 0.365753 0.017152 0.463261 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3719(3) 0.0382(3) 0.41060(13) 0.0728(14) Uani 1 1 d . . . . .
H45A H 0.389411 0.082506 0.396145 0.087 Uiso 1 1 calc R U . . .
H45B H 0.400854 -0.009656 0.406703 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3014(3) 0.0190(4) 0.39843(15) 0.0842(16) Uani 1 1 d . . . . .
H46A H 0.271036 0.064832 0.403646 0.101 Uiso 1 1 calc R U . . .
H46B H 0.284852 -0.028988 0.410883 0.101 Uiso 1 1 calc R U . . .
C47 C 0.2990(3) 0.0024(4) 0.35879(16) 0.0844(16) Uani 1 1 d . . . . .
H47A H 0.311906 0.052009 0.346313 0.101 Uiso 1 1 calc R U . . .
H47B H 0.332412 -0.040089 0.353405 0.101 Uiso 1 1 calc R U . . .
C48 C 0.2317(3) -0.0230(5) 0.3468(2) 0.101(2) Uani 1 1 d . . . . .
H48A H 0.198226 0.019462 0.352082 0.121 Uiso 1 1 calc R U . . .
H48B H 0.218714 -0.072681 0.359222 0.121 Uiso 1 1 calc R U . . .
C49 C 0.9308(4) 0.5762(4) 0.62863(18) 0.107(2) Uani 1 1 d . . . . .
H49A H 0.947874 0.623578 0.641293 0.160 Uiso 1 1 calc R U . . .
H49B H 0.905324 0.541739 0.644298 0.160 Uiso 1 1 calc R U . . .
H49C H 0.969246 0.545830 0.619592 0.160 Uiso 1 1 calc R U . . .
C50 C 0.7192(3) 0.3910(4) 0.49198(16) 0.0910(18) Uani 1 1 d . . . . .
H50A H 0.703963 0.343749 0.478659 0.136 Uiso 1 1 calc R U . . .
H50B H 0.680966 0.413140 0.504646 0.136 Uiso 1 1 calc R U . . .
H50C H 0.736403 0.431988 0.476175 0.136 Uiso 1 1 calc R U . . .
C51 C 0.7502(4) 0.7758(5) 0.66455(18) 0.114(2) Uani 1 1 d . . . . .
H51A H 0.743518 0.798249 0.687680 0.171 Uiso 1 1 calc R U . . .
H51B H 0.770809 0.722151 0.666702 0.171 Uiso 1 1 calc R U . . .
H51C H 0.780233 0.811220 0.651631 0.171 Uiso 1 1 calc R U . . .
C52 C 0.6126(4) 0.6368(5) 0.49671(15) 0.102(2) Uani 1 1 d . . . . .
H52A H 0.619655 0.614545 0.473581 0.153 Uiso 1 1 calc R U . . .
H52B H 0.585117 0.599222 0.510040 0.153 Uiso 1 1 calc R U . . .
H52C H 0.588809 0.688597 0.494581 0.153 Uiso 1 1 calc R U . . .
C53 C 0.5938(4) 0.6386(4) 0.73852(15) 0.100(2) Uani 1 1 d . . . . .
H53A H 0.606731 0.617244 0.761424 0.150 Uiso 1 1 calc R U . . .
H53B H 0.634804 0.649366 0.725449 0.150 Uiso 1 1 calc R U . . .
H53C H 0.568107 0.688762 0.741202 0.150 Uiso 1 1 calc R U . . .
C54 C 0.4171(4) 0.5947(5) 0.57035(16) 0.103(2) Uani 1 1 d . . . . .
H54A H 0.408108 0.613488 0.546600 0.154 Uiso 1 1 calc R U . . .
H54B H 0.436165 0.540157 0.569829 0.154 Uiso 1 1 calc R U . . .
H54C H 0.374495 0.594096 0.582940 0.154 Uiso 1 1 calc R U . . .
C55 C 0.6753(4) 0.3540(6) 0.74534(19) 0.135(3) Uani 1 1 d . . . . .
H55A H 0.717279 0.334246 0.756692 0.203 Uiso 1 1 calc R U . . .
H55B H 0.682248 0.409211 0.737154 0.203 Uiso 1 1 calc R U . . .
H55C H 0.638443 0.353302 0.761909 0.203 Uiso 1 1 calc R U . . .
C56 C 0.4159(3) 0.3296(4) 0.60540(15) 0.0831(16) Uani 1 1 d . . . . .
H56A H 0.373524 0.348674 0.594268 0.125 Uiso 1 1 calc R U . . .
H56B H 0.453784 0.338817 0.589885 0.125 Uiso 1 1 calc R U . . .
H56C H 0.412215 0.271872 0.610351 0.125 Uiso 1 1 calc R U . . .
C57 C 0.7544(11) 0.5300(9) 0.6837(6) 0.213(4) Uani 1 1 d . U . . .
C58 C 0.7341(8) 0.4747(7) 0.6598(4) 0.206(4) Uani 1 1 d D U . . .
H58A H 0.714333 0.427511 0.671622 0.247 Uiso 1 1 calc R U . . .
H58B H 0.773810 0.456038 0.646841 0.247 Uiso 1 1 calc R U . . .
C59 C 0.6825(7) 0.5101(6) 0.6354(3) 0.188(4) Uani 1 1 d D U . . .
H59A H 0.704297 0.554077 0.622366 0.226 Uiso 1 1 calc R U . . .
H59B H 0.645888 0.534426 0.648996 0.226 Uiso 1 1 calc R U . . .
C60 C 0.6508(7) 0.4523(6) 0.6098(3) 0.190(4) Uani 1 1 d D U . . .
H60A H 0.688084 0.423468 0.598357 0.228 Uiso 1 1 calc R U . . .
H60B H 0.625311 0.411670 0.623026 0.228 Uiso 1 1 calc R U . . .
C61 C 0.6041(8) 0.4842(7) 0.5822(4) 0.196(4) Uani 1 1 d D U . . .
H61A H 0.567249 0.513567 0.593699 0.235 Uiso 1 1 calc R U . . .
H61B H 0.629861 0.524517 0.568915 0.235 Uiso 1 1 calc R U . . .
C62 C 0.5750(9) 0.4342(7) 0.5594(5) 0.177(4) Uani 1 1 d . U . . .
N3 N 0.9155(8) 0.4377(8) 0.7811(4) 0.122(4) Uani 0.5 1 d D U P . .
C63 C 0.9199(11) 0.5060(8) 0.7817(7) 0.169(5) Uani 0.5 1 d D U P . .
C64 C 0.9364(10) 0.5945(8) 0.7770(6) 0.169(5) Uani 0.5 1 d D U P . .
H64A H 0.966192 0.603349 0.797727 0.203 Uiso 0.5 1 calc R U P . .
H64B H 0.892394 0.618613 0.783244 0.203 Uiso 0.5 1 calc R U P . .
C65 C 0.9636(8) 0.6623(8) 0.7530(5) 0.160(6) Uani 0.5 1 d D U P . .
H65A H 0.939239 0.658185 0.730299 0.192 Uiso 0.5 1 calc R U P . .
H65B H 0.951456 0.715025 0.763195 0.192 Uiso 0.5 1 calc R U P . .
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'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C36 118.2(5) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C10 O3 C49 117.0(4) . . ?
C2 C3 O1 124.2(4) . . ?
C2 C3 C4 121.0(4) . . ?
O1 C3 C4 114.7(4) . . ?
C13 O4 C50 116.6(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 122.3(4) . . ?
C5 C4 C7 120.7(4) . . ?
C17 O5 C51 118.0(4) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 C35 121.1(4) . . ?
C6 C1 C35 121.1(4) . . ?
C6 O2 C39 117.1(3) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C20 O6 C52 118.3(4) . . ?
C5 C6 O2 124.0(4) . . ?
C5 C6 C1 120.3(4) . . ?
O2 C6 C1 115.7(4) . . ?
C24 O7 C53 117.8(4) . . ?
C4 C7 C8 111.8(3) . . ?
C4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C27 O8 C54 118.3(4) . . ?
C9 C8 C13 117.8(4) . . ?
C9 C8 C7 121.3(4) . . ?
C13 C8 C7 120.9(4) . . ?
C31 O9 C55 117.2(4) . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C34 O10 C56 117.7(4) . . ?
O3 C10 C11 115.6(4) . . ?
O3 C10 C9 123.5(4) . . ?
C11 C10 C9 120.8(4) . . ?
C12 C11 C10 116.8(4) . . ?
C12 C11 C14 121.1(4) . . ?
C10 C11 C14 122.1(4) . . ?
C13 C12 C11 122.7(4) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 O4 124.4(4) . . ?
C12 C13 C8 120.5(4) . . ?
O4 C13 C8 115.2(4) . . ?
C11 C14 C15 112.8(4) . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 117.8(4) . . ?
C16 C15 C14 120.2(4) . . ?
C20 C15 C14 121.9(4) . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O5 C17 C16 123.4(4) . . ?
O5 C17 C18 116.1(4) . . ?
C16 C17 C18 120.4(4) . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 C21 120.9(4) . . ?
C17 C18 C21 120.8(4) . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
O6 C20 C15 115.8(4) . . ?
O6 C20 C19 123.7(4) . . ?
C15 C20 C19 120.5(4) . . ?
C18 C21 C22 111.6(3) . . ?
C18 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C18 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 118.3(4) . . ?
C27 C22 C21 122.1(4) . . ?
C23 C22 C21 119.6(4) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O7 C24 C23 123.1(4) . . ?
O7 C24 C25 115.8(4) . . ?
C23 C24 C25 121.2(4) . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 C28 120.5(4) . . ?
C24 C25 C28 121.6(4) . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 O8 115.6(4) . . ?
C22 C27 C26 120.8(4) . . ?
O8 C27 C26 123.6(4) . . ?
C29 C28 C25 111.4(3) . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 116.9(4) . . ?
C34 C29 C28 122.6(4) . . ?
C30 C29 C28 120.5(4) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 O9 124.3(4) . . ?
C30 C31 C32 120.5(4) . . ?
O9 C31 C32 115.2(4) . . ?
C33 C32 C31 117.4(4) . . ?
C33 C32 C35 121.3(4) . . ?
C31 C32 C35 121.3(4) . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 O10 123.2(4) . . ?
C29 C34 O10 115.4(4) . . ?
C32 C35 C1 112.8(3) . . ?
C32 C35 H35A 109.0 . . ?
C1 C35 H35A 109.0 . . ?
C32 C35 H35B 109.0 . . ?
C1 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37A C36 O1 122.8(9) . . ?
O1 C36 C37B 100.3(8) . . ?
C37A C36 H36A 106.6 . . ?
O1 C36 H36A 106.6 . . ?
C37A C36 H36B 106.6 . . ?
O1 C36 H36B 106.6 . . ?
H36A C36 H36B 106.6 . . ?
O1 C36 H36C 111.7 . . ?
C37B C36 H36C 111.7 . . ?
O1 C36 H36D 111.7 . . ?
C37B C36 H36D 111.7 . . ?
H36C C36 H36D 109.5 . . ?
C38A C37A C36 172.6(18) . . ?
C37A C38A H38A 180.0 . . ?
C38B C37B C36 175.9(18) . . ?
C37B C38B H38B 180.0 . . ?
O2 C39 C40 108.6(4) . . ?
O2 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O2 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 C41 112.0(4) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 113.9(4) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 114.2(4) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C42 114.5(4) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 113.5(4) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 115.5(5) . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 110.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 111.6(6) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 Br1 110.9(5) . . ?
C47 C48 H48A 109.5 . . ?
Br1 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
Br1 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 C58 168(3) . . ?
C57 C58 C59 110.5(13) . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 115.5(10) . . ?
C58 C59 H59A 108.4 . . ?
C60 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
C60 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 C59 118.9(10) . . ?
C61 C60 H60A 107.6 . . ?
C59 C60 H60A 107.6 . . ?
C61 C60 H60B 107.6 . . ?
C59 C60 H60B 107.6 . . ?
H60A C60 H60B 107.0 . . ?
C62 C61 C60 120.1(12) . . ?
C62 C61 H61A 107.3 . . ?
C60 C61 H61A 107.3 . . ?
C62 C61 H61B 107.3 . . ?
C60 C61 H61B 107.3 . . ?
H61A C61 H61B 106.9 . . ?
N2 C62 C61 170(2) . . ?
N3 C63 C64 168(2) . . ?
C63 C64 C65 148.0(17) . . ?
C63 C64 H64A 99.8 . . ?
C65 C64 H64A 99.8 . . ?
C63 C64 H64B 99.8 . . ?
C65 C64 H64B 99.8 . . ?
H64A C64 H64B 104.1 . . ?
C65 C65 C64 116.6(16) 2_756 . ?
C65 C65 H65A 108.1 2_756 . ?
C64 C65 H65A 108.1 . . ?
C65 C65 H65B 108.1 2_756 . ?
C64 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C48 1.921(8) . ?
O1 C3 1.388(5) . ?
O1 C36 1.409(8) . ?
N1 C57 1.05(2) . ?
N2 C62 1.02(2) . ?
C2 C3 1.366(7) . ?
C2 C1 1.380(6) . ?
C2 H2 0.9500 . ?
O3 C10 1.378(5) . ?
O3 C49 1.412(8) . ?
C3 C4 1.390(7) . ?
O4 C13 1.386(5) . ?
O4 C50 1.421(6) . ?
C4 C5 1.399(6) . ?
C4 C7 1.513(7) . ?
O5 C17 1.371(5) . ?
O5 C51 1.426(7) . ?
C1 C6 1.393(6) . ?
C1 C35 1.524(7) . ?
O2 C6 1.379(5) . ?
O2 C39 1.417(5) . ?
C5 C6 1.375(6) . ?
C5 H5 0.9500 . ?
O6 C20 1.384(6) . ?
O6 C52 1.397(7) . ?
O7 C24 1.381(5) . ?
O7 C53 1.409(6) . ?
C7 C8 1.520(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C27 1.381(5) . ?
O8 C54 1.399(7) . ?
C8 C9 1.383(6) . ?
C8 C13 1.397(6) . ?
O9 C31 1.375(5) . ?
O9 C55 1.447(7) . ?
C9 C10 1.394(7) . ?
C9 H9 0.9500 . ?
O10 C34 1.389(5) . ?
O10 C56 1.411(6) . ?
C10 C11 1.394(7) . ?
C11 C12 1.391(6) . ?
C11 C14 1.499(7) . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C14 C15 1.524(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(6) . ?
C15 C20 1.391(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(6) . ?
C18 C19 1.369(6) . ?
C18 C21 1.512(6) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9500 . ?
C21 C22 1.523(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.376(6) . ?
C22 C23 1.397(6) . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C25 C26 1.384(6) . ?
C25 C28 1.520(6) . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.386(6) . ?
C29 C30 1.391(6) . ?
C30 C31 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(6) . ?
C32 C33 1.391(6) . ?
C32 C35 1.506(6) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37A 1.322(16) . ?
C36 C37B 1.595(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37A C38A 1.16(2) . ?
C38A H38A 0.9500 . ?
C37B C38B 1.148(19) . ?
C38B H38B 0.9500 . ?
C39 C40 1.502(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.499(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.521(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.490(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.487(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.555(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.451(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.35(2) . ?
C58 C59 1.488(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.499(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.485(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.33(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N3 C63 1.135(9) . ?
C63 C64 1.516(10) . ?
C64 C65 1.560(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C65 1.46(3) 2_756 ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 O1 178.2(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C36 O1 C3 C2 19.2(8) . . . . ?
C36 O1 C3 C4 -162.5(5) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
O1 C3 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 C7 176.0(4) . . . . ?
O1 C3 C4 C7 -2.5(6) . . . . ?
C3 C2 C1 C6 1.0(6) . . . . ?
C3 C2 C1 C35 -177.8(4) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C7 C4 C5 C6 -176.1(4) . . . . ?
C4 C5 C6 O2 179.1(4) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C39 O2 C6 C5 8.0(6) . . . . ?
C39 O2 C6 C1 -173.0(4) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C35 C1 C6 C5 177.8(4) . . . . ?
C2 C1 C6 O2 179.9(4) . . . . ?
C35 C1 C6 O2 -1.3(6) . . . . ?
C3 C4 C7 C8 -91.3(5) . . . . ?
C5 C4 C7 C8 85.4(5) . . . . ?
C4 C7 C8 C9 90.2(5) . . . . ?
C4 C7 C8 C13 -87.7(5) . . . . ?
C13 C8 C9 C10 0.8(7) . . . . ?
C7 C8 C9 C10 -177.1(4) . . . . ?
C49 O3 C10 C11 -178.6(5) . . . . ?
C49 O3 C10 C9 0.8(8) . . . . ?
C8 C9 C10 O3 179.8(4) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
O3 C10 C11 C12 179.9(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
O3 C10 C11 C14 -1.5(6) . . . . ?
C9 C10 C11 C14 179.0(4) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C14 C11 C12 C13 -178.8(4) . . . . ?
C11 C12 C13 O4 -178.7(4) . . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C50 O4 C13 C12 -13.6(7) . . . . ?
C50 O4 C13 C8 167.5(4) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
C7 C8 C13 C12 177.4(4) . . . . ?
C9 C8 C13 O4 178.5(4) . . . . ?
C7 C8 C13 O4 -3.6(6) . . . . ?
C12 C11 C14 C15 85.9(5) . . . . ?
C10 C11 C14 C15 -92.5(5) . . . . ?
C11 C14 C15 C16 90.0(5) . . . . ?
C11 C14 C15 C20 -87.0(5) . . . . ?
C20 C15 C16 C17 0.1(7) . . . . ?
C14 C15 C16 C17 -177.0(4) . . . . ?
C51 O5 C17 C16 -0.9(8) . . . . ?
C51 O5 C17 C18 178.7(5) . . . . ?
C15 C16 C17 O5 -179.7(4) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
O5 C17 C18 C19 178.9(4) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
O5 C17 C18 C21 -2.6(6) . . . . ?
C16 C17 C18 C21 177.0(4) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C21 C18 C19 C20 -176.9(4) . . . . ?
C52 O6 C20 C15 176.4(5) . . . . ?
C52 O6 C20 C19 -2.9(8) . . . . ?
C16 C15 C20 O6 -179.3(4) . . . . ?
C14 C15 C20 O6 -2.3(6) . . . . ?
C16 C15 C20 C19 0.0(6) . . . . ?
C14 C15 C20 C19 177.1(4) . . . . ?
C18 C19 C20 O6 178.4(4) . . . . ?
C18 C19 C20 C15 -0.9(7) . . . . ?
C19 C18 C21 C22 90.0(5) . . . . ?
C17 C18 C21 C22 -88.5(5) . . . . ?
C18 C21 C22 C27 -90.7(5) . . . . ?
C18 C21 C22 C23 87.8(5) . . . . ?
C27 C22 C23 C24 0.7(6) . . . . ?
C21 C22 C23 C24 -177.9(4) . . . . ?
C53 O7 C24 C23 10.3(7) . . . . ?
C53 O7 C24 C25 -170.2(5) . . . . ?
C22 C23 C24 O7 177.3(4) . . . . ?
C22 C23 C24 C25 -2.1(6) . . . . ?
O7 C24 C25 C26 -178.0(4) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
O7 C24 C25 C28 -0.9(6) . . . . ?
C23 C24 C25 C28 178.6(4) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C28 C25 C26 C27 -176.5(4) . . . . ?
C23 C22 C27 O8 -177.8(4) . . . . ?
C21 C22 C27 O8 0.7(6) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C21 C22 C27 C26 179.9(4) . . . . ?
C54 O8 C27 C22 178.7(5) . . . . ?
C54 O8 C27 C26 -0.5(7) . . . . ?
C25 C26 C27 C22 -2.1(6) . . . . ?
C25 C26 C27 O8 177.1(4) . . . . ?
C26 C25 C28 C29 86.5(5) . . . . ?
C24 C25 C28 C29 -90.5(5) . . . . ?
C25 C28 C29 C34 -86.7(5) . . . . ?
C25 C28 C29 C30 90.0(5) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
C28 C29 C30 C31 -176.1(4) . . . . ?
C29 C30 C31 O9 178.8(4) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C55 O9 C31 C30 -1.6(9) . . . . ?
C55 O9 C31 C32 178.3(6) . . . . ?
C30 C31 C32 C33 0.9(6) . . . . ?
O9 C31 C32 C33 -179.1(4) . . . . ?
C30 C31 C32 C35 179.5(4) . . . . ?
O9 C31 C32 C35 -0.4(6) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C35 C32 C33 C34 -178.9(4) . . . . ?
C32 C33 C34 C29 -0.2(6) . . . . ?
C32 C33 C34 O10 -179.4(4) . . . . ?
C30 C29 C34 C33 -0.1(6) . . . . ?
C28 C29 C34 C33 176.7(4) . . . . ?
C30 C29 C34 O10 179.2(4) . . . . ?
C28 C29 C34 O10 -4.0(6) . . . . ?
C56 O10 C34 C33 -7.8(6) . . . . ?
C56 O10 C34 C29 172.9(4) . . . . ?
C33 C32 C35 C1 91.3(5) . . . . ?
C31 C32 C35 C1 -87.3(5) . . . . ?
C2 C1 C35 C32 91.7(5) . . . . ?
C6 C1 C35 C32 -87.1(5) . . . . ?
C3 O1 C36 C37A -84.4(11) . . . . ?
C3 O1 C36 C37B -162.9(6) . . . . ?
C6 O2 C39 C40 178.2(4) . . . . ?
O2 C39 C40 C41 -172.8(4) . . . . ?
C39 C40 C41 C42 179.4(4) . . . . ?
C40 C41 C42 C43 -176.5(4) . . . . ?
C41 C42 C43 C44 -174.6(4) . . . . ?
C42 C43 C44 C45 179.0(4) . . . . ?
C43 C44 C45 C46 -176.3(4) . . . . ?
C44 C45 C46 C47 175.0(4) . . . . ?
C45 C46 C47 C48 175.2(5) . . . . ?
C46 C47 C48 Br1 -179.9(4) . . . . ?
N1 C57 C58 C59 -134(11) . . . . ?
C57 C58 C59 C60 -174.1(14) . . . . ?
C58 C59 C60 C61 -173.8(13) . . . . ?
C59 C60 C61 C62 -179.5(14) . . . . ?
N3 C63 C64 C65 25(17) . . . . ?
C63 C64 C65 C65 -72(4) . . . 2_756 ?
