#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:30:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249220.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_7249220
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            'C62 H81 Br N2 O12'
_chemical_formula_weight         1126.19
_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                 90.4980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6570(4)
_cell_length_b                   16.4198(3)
_cell_length_c                   37.8697(7)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.61
_cell_measurement_theta_min      3.51
_cell_volume                     12222.5(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            34185
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.639
_diffrn_reflns_theta_max         66.639
_diffrn_reflns_theta_min         4.945
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.63
_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    1.224
_exptl_crystal_description       Block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10664
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+9.5578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9492
_reflns_number_total             10664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00771a2.cif
_cod_data_source_block           Pillar_D2_C2_by_C
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249220
_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   0.757
_shelx_estimated_absorpt_t_max   0.861
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 0.14275(2) 0.46345(3) 0.67281(2) 0.09313(16) Uani 1 1 d . . . . .
O13 O -0.1026(6) 0.5386(10) 0.2273(4) 0.252(5) Uani 0.5 1 d D U P A -1
N3 N -0.0056(7) 0.5956(5) 0.2503(6) 0.151(3) Uani 0.5 1 d D U P A -1
C63 C 0.0317(8) 0.5239(5) 0.2568(4) 0.174(5) Uani 0.5 1 d D U P A -1
H63A H 0.000685 0.477160 0.256946 0.261 Uiso 0.5 1 calc R U P A -1
H63B H 0.065540 0.516544 0.238239 0.261 Uiso 0.5 1 calc R U P A -1
H63C H 0.054779 0.528067 0.279779 0.261 Uiso 0.5 1 calc R U P A -1
C64 C 0.0434(7) 0.6609(5) 0.2505(4) 0.176(5) Uani 0.5 1 d D U P A -1
H64A H 0.020124 0.712686 0.246121 0.264 Uiso 0.5 1 calc R U P A -1
H64B H 0.066359 0.662927 0.273614 0.264 Uiso 0.5 1 calc R U P A -1
H64C H 0.077119 0.651405 0.232074 0.264 Uiso 0.5 1 calc R U P A -1
C65 C -0.0758(7) 0.5997(9) 0.2389(4) 0.184(4) Uani 0.5 1 d D U P A -1
H65 H -0.100458 0.649235 0.240443 0.221 Uiso 0.5 1 calc R U P A -1
O11 O 0.000000 0.2595(2) 0.250000 0.1312(16) Uani 1 2 d S T P . .
N1 N 0.000000 0.1230(2) 0.250000 0.0762(9) Uani 1 2 d S T P . .
C59 C -0.0167(4) 0.1953(4) 0.26167(16) 0.0875(18) Uani 0.5 1 d . . P B -1
H59 H -0.045335 0.196663 0.281730 0.105 Uiso 0.5 1 calc R U P B -1
C58 C -0.0205(4) 0.0498(5) 0.2655(2) 0.107(3) Uani 0.5 1 d . . P B -1
H58A H -0.001784 0.003968 0.252145 0.161 Uiso 0.5 1 calc R U P B -1
H58B H -0.003773 0.047536 0.289924 0.161 Uiso 0.5 1 calc R U P B -1
H58C H -0.070277 0.046619 0.265250 0.161 Uiso 0.5 1 calc R U P B -1
C57 C 0.0452(4) 0.1166(6) 0.2192(2) 0.108(2) Uani 0.5 1 d . . P B -1
H57A H 0.052899 0.058993 0.213711 0.161 Uiso 0.5 1 calc R U P B -1
H57B H 0.023872 0.143479 0.198852 0.161 Uiso 0.5 1 calc R U P B -1
H57C H 0.088766 0.142875 0.224663 0.161 Uiso 0.5 1 calc R U P B -1
O1 O 0.83592(8) 0.79928(11) 0.34540(5) 0.0681(4) Uani 1 1 d . . . . .
C60A C 0.1981(6) 0.0160(7) 0.1469(4) 0.173(3) Uani 0.578(5) 1 d D U P C 1
H60A H 0.153868 0.036253 0.138591 0.260 Uiso 0.578(5) 1 calc R U P C 1
H60B H 0.191342 -0.033533 0.160939 0.260 Uiso 0.578(5) 1 calc R U P C 1
H60C H 0.220210 0.057591 0.161572 0.260 Uiso 0.578(5) 1 calc R U P C 1
C61A C 0.3033(5) -0.0312(7) 0.1263(4) 0.185(3) Uani 0.578(5) 1 d D U P C 1
H61A H 0.328178 -0.041860 0.104527 0.277 Uiso 0.578(5) 1 calc R U P C 1
H61B H 0.327965 0.009304 0.140494 0.277 Uiso 0.578(5) 1 calc R U P C 1
H61C H 0.299097 -0.081820 0.139861 0.277 Uiso 0.578(5) 1 calc R U P C 1
C62A C 0.2107(6) 0.0063(7) 0.0831(3) 0.184(3) Uani 0.578(5) 1 d D U P C 1
H62A H 0.164004 0.017810 0.078804 0.221 Uiso 0.578(5) 1 calc R U P C 1
N2A N 0.2389(6) -0.0017(12) 0.1181(2) 0.156(2) Uani 0.578(5) 1 d D U P C 1
O12A O 0.2521(7) -0.0029(6) 0.0590(3) 0.231(3) Uani 0.578(5) 1 d D U P C 1
C60B C 0.2821(9) -0.0300(10) 0.0964(5) 0.184(3) Uani 0.422(5) 1 d D U P C -1
H60D H 0.330620 -0.037689 0.101589 0.276 Uiso 0.422(5) 1 calc R U P C -1
H60E H 0.261758 -0.082365 0.089745 0.276 Uiso 0.422(5) 1 calc R U P C -1
H60F H 0.276734 0.008656 0.076856 0.276 Uiso 0.422(5) 1 calc R U P C -1
C61B C 0.1797(7) 0.0121(9) 0.1197(5) 0.171(3) Uani 0.422(5) 1 d D U P C -1
H61D H 0.157388 0.033412 0.140765 0.257 Uiso 0.422(5) 1 calc R U P C -1
H61E H 0.174094 0.050868 0.100180 0.257 Uiso 0.422(5) 1 calc R U P C -1
H61F H 0.159118 -0.040153 0.113068 0.257 Uiso 0.422(5) 1 calc R U P C -1
C62B C 0.2793(10) -0.0182(10) 0.1613(5) 0.191(3) Uani 0.422(5) 1 d D U P C -1
H62B H 0.272918 -0.069874 0.172044 0.229 Uiso 0.422(5) 1 calc R U P C -1
N2B N 0.2492(8) 0.0008(19) 0.1268(4) 0.167(3) Uani 0.422(5) 1 d D U P C -1
O12B O 0.3126(10) 0.0343(11) 0.1755(4) 0.281(7) Uani 0.422(5) 1 d D U P C -1
C1 C 0.66469(10) 0.70770(12) 0.35451(6) 0.0510(5) Uani 1 1 d . . . . .
O2 O 0.60446(9) 0.66875(11) 0.40482(5) 0.0689(4) Uani 1 1 d . . . . .
C2 C 0.72256(11) 0.74023(13) 0.33926(6) 0.0546(5) Uani 1 1 d . . . . .
H2 H 0.724755 0.744799 0.314290 0.065 Uiso 1 1 calc R U . . .
O3 O 1.03215(9) 0.61379(11) 0.38606(5) 0.0671(4) Uani 1 1 d . . . . .
C3 C 0.77716(11) 0.76617(13) 0.35965(6) 0.0535(5) Uani 1 1 d . . . . .
O4 O 0.82617(11) 0.68870(13) 0.47881(5) 0.0835(6) Uani 1 1 d . . . . .
C4 C 0.77558(11) 0.76154(12) 0.39627(6) 0.0535(5) Uani 1 1 d . . . . .
C5 C 0.71688(12) 0.72961(14) 0.41162(6) 0.0567(5) Uani 1 1 d . . . . .
H5 H 0.714228 0.726107 0.436615 0.068 Uiso 1 1 calc R U . . .
O5 O 0.98958(9) 0.32604(10) 0.34140(4) 0.0626(4) Uani 1 1 d . . . . .
O6 O 0.92506(11) 0.41024(12) 0.47821(4) 0.0785(5) Uani 1 1 d . . . . .
C6 C 0.66248(11) 0.70295(13) 0.39114(7) 0.0551(5) Uani 1 1 d . . . . .
C7 C 0.83568(12) 0.78724(14) 0.41886(6) 0.0575(5) Uani 1 1 d . . . . .
H7A H 0.818861 0.809126 0.441524 0.069 Uiso 1 1 calc R U . . .
H7B H 0.860451 0.831469 0.406707 0.069 Uiso 1 1 calc R U . . .
O7 O 0.77138(8) 0.33233(11) 0.27013(4) 0.0646(4) Uani 1 1 d . . . . .
C8 C 0.88467(11) 0.71736(13) 0.42637(6) 0.0503(5) Uani 1 1 d . . . . .
O8 O 0.76944(10) 0.21514(12) 0.40694(5) 0.0763(5) Uani 1 1 d . . . . .
C9 C 0.93626(11) 0.69911(13) 0.40288(6) 0.0501(5) Uani 1 1 d . . . . .
H9 H 0.941634 0.731857 0.382408 0.060 Uiso 1 1 calc R U . . .
O9 O 0.68528(9) 0.62050(10) 0.27549(5) 0.0678(4) Uani 1 1 d . . . . .
C10 C 0.98020(10) 0.63417(13) 0.40856(5) 0.0487(5) Uani 1 1 d . . . . .
O10 O 0.56435(8) 0.38508(10) 0.35871(5) 0.0640(4) Uani 1 1 d . . . . .
C11 C 0.97352(10) 0.58480(13) 0.43828(5) 0.0489(5) Uani 1 1 d . . . . .
C14 C 1.01785(11) 0.51074(14) 0.44397(6) 0.0531(5) Uani 1 1 d . . . . .
H14A H 1.023600 0.501158 0.469628 0.064 Uiso 1 1 calc R U . . .
H14B H 1.063384 0.521152 0.433956 0.064 Uiso 1 1 calc R U . . .
C13 C 0.87824(12) 0.66842(15) 0.45624(6) 0.0573(5) Uani 1 1 d . . . . .
C12 C 0.92216(12) 0.60367(15) 0.46190(6) 0.0574(5) Uani 1 1 d . . . . .
H12 H 0.917032 0.571284 0.482495 0.069 Uiso 1 1 calc R U . . .
C15 C 0.98782(11) 0.43533(13) 0.42695(5) 0.0487(4) Uani 1 1 d . . . . .
C16 C 1.00476(10) 0.41439(13) 0.39246(6) 0.0497(5) Uani 1 1 d . . . . .
H16 H 1.037107 0.446435 0.380187 0.060 Uiso 1 1 calc R U . . .
C17 C 0.97549(10) 0.34785(13) 0.37564(5) 0.0494(5) Uani 1 1 d . . . . .
C23 C 0.83186(11) 0.27957(12) 0.32163(6) 0.0500(5) Uani 1 1 d . . . . .
H23 H 0.874089 0.283264 0.309730 0.060 Uiso 1 1 calc R U . . .
C22 C 0.83058(11) 0.25023(12) 0.35605(6) 0.0485(4) Uani 1 1 d . . . . .
C21 C 0.89585(12) 0.22690(13) 0.37492(6) 0.0555(5) Uani 1 1 d . . . . .
H21A H 0.927994 0.203646 0.357650 0.067 Uiso 1 1 calc R U . . .
H21B H 0.885969 0.184399 0.392698 0.067 Uiso 1 1 calc R U . . .
C20 C 0.94066(12) 0.38681(14) 0.44434(5) 0.0543(5) Uani 1 1 d . . . . .
C19 C 0.91227(12) 0.31924(14) 0.42768(6) 0.0551(5) Uani 1 1 d . . . . .
H19 H 0.880961 0.286093 0.440136 0.066 Uiso 1 1 calc R U . . .
C18 C 0.92889(11) 0.29930(12) 0.39312(6) 0.0496(5) Uani 1 1 d . . . . .
C27 C 0.76778(12) 0.24511(13) 0.37267(6) 0.0528(5) Uani 1 1 d . . . . .
C26 C 0.70899(11) 0.26877(13) 0.35538(6) 0.0532(5) Uani 1 1 d . . . . .
H26 H 0.666704 0.264441 0.367189 0.064 Uiso 1 1 calc R U . . .
C25 C 0.71019(10) 0.29879(12) 0.32112(6) 0.0482(4) Uani 1 1 d . . . . .
C24 C 0.77279(11) 0.30354(12) 0.30433(5) 0.0485(4) Uani 1 1 d . . . . .
C28 C 0.64599(11) 0.32892(13) 0.30333(6) 0.0532(5) Uani 1 1 d . . . . .
H28A H 0.606750 0.297150 0.312028 0.064 Uiso 1 1 calc R U . . .
H28B H 0.649301 0.319940 0.277549 0.064 Uiso 1 1 calc R U . . .
C29 C 0.63386(9) 0.41903(13) 0.31040(6) 0.0481(4) Uani 1 1 d . . . . .
C30 C 0.66498(11) 0.47757(14) 0.28936(6) 0.0520(5) Uani 1 1 d . . . . .
H30 H 0.692491 0.460611 0.270217 0.062 Uiso 1 1 calc R U . . .
C31 C 0.65663(10) 0.55989(13) 0.29579(6) 0.0510(5) Uani 1 1 d . . . . .
C35 C 0.60739(11) 0.67610(13) 0.33155(7) 0.0556(5) Uani 1 1 d . . . . .
H35A H 0.606056 0.707102 0.309130 0.067 Uiso 1 1 calc R U . . .
H35B H 0.563575 0.684662 0.343696 0.067 Uiso 1 1 calc R U . . .
C34 C 0.59349(10) 0.44517(13) 0.33809(6) 0.0495(5) Uani 1 1 d . . . . .
C33 C 0.58467(10) 0.52769(13) 0.34426(6) 0.0505(5) Uani 1 1 d . . . . .
H33 H 0.556429 0.544714 0.363111 0.061 Uiso 1 1 calc R U . . .
C32 C 0.61616(10) 0.58592(13) 0.32353(6) 0.0489(5) Uani 1 1 d . . . . .
C46 C 0.24997(15) 0.5181(2) 0.57915(8) 0.0790(8) Uani 1 1 d . . . . .
H46A H 0.243889 0.464730 0.567352 0.095 Uiso 1 1 calc R U . . .
H46B H 0.216717 0.556300 0.568480 0.095 Uiso 1 1 calc R U . . .
C45 C 0.31949(17) 0.5482(2) 0.57157(9) 0.0876(9) Uani 1 1 d . . . . .
H45A H 0.352602 0.508832 0.581547 0.105 Uiso 1 1 calc R U . . .
H45B H 0.326077 0.600413 0.584221 0.105 Uiso 1 1 calc R U . . .
C44 C 0.33646(16) 0.5615(2) 0.53316(8) 0.0820(8) Uani 1 1 d . . . . .
H44A H 0.302269 0.598696 0.522603 0.098 Uiso 1 1 calc R U . . .
H44B H 0.333188 0.508771 0.520578 0.098 Uiso 1 1 calc R U . . .
C43 C 0.40692(17) 0.5970(2) 0.52752(9) 0.0900(9) Uani 1 1 d . . . . .
H43A H 0.408345 0.652094 0.538091 0.108 Uiso 1 1 calc R U . . .
H43B H 0.440384 0.562893 0.540447 0.108 Uiso 1 1 calc R U . . .
C42 C 0.42878(15) 0.6032(2) 0.48959(8) 0.0785(7) Uani 1 1 d . . . . .
H42A H 0.395198 0.636766 0.476480 0.094 Uiso 1 1 calc R U . . .
H42B H 0.428355 0.548059 0.479029 0.094 Uiso 1 1 calc R U . . .
C41 C 0.49898(15) 0.6401(2) 0.48486(8) 0.0811(8) Uani 1 1 d . . . . .
H41A H 0.498212 0.697415 0.492955 0.097 Uiso 1 1 calc R U . . .
H41B H 0.532004 0.610164 0.499890 0.097 Uiso 1 1 calc R U . . .
C40 C 0.52242(13) 0.63750(17) 0.44723(7) 0.0670(6) Uani 1 1 d . . . . .
H40A H 0.487814 0.664628 0.432168 0.080 Uiso 1 1 calc R U . . .
H40B H 0.525135 0.579878 0.439677 0.080 Uiso 1 1 calc R U . . .
C39 C 0.59036(14) 0.67733(18) 0.44096(7) 0.0710(7) Uani 1 1 d . . . . .
H39A H 0.588574 0.735683 0.447467 0.085 Uiso 1 1 calc R U . . .
H39B H 0.626177 0.650596 0.455377 0.085 Uiso 1 1 calc R U . . .
C38 C 0.96051(16) 0.8561(3) 0.29172(8) 0.0950(11) Uani 1 1 d . . . . .
H38 H 1.003766 0.877295 0.285539 0.114 Uiso 1 1 calc R U . . .
C37 C 0.90749(14) 0.8301(2) 0.29928(7) 0.0778(8) Uani 1 1 d . . . . .
C36 C 0.84154(14) 0.7961(2) 0.30831(7) 0.0787(8) Uani 1 1 d . . . . .
H36A H 0.804639 0.828220 0.297051 0.094 Uiso 1 1 calc R U . . .
H36B H 0.838081 0.739135 0.299981 0.094 Uiso 1 1 calc R U . . .
C48 C 0.16540(18) 0.4801(3) 0.62428(9) 0.1012(12) Uani 1 1 d . . . . .
H48A H 0.158535 0.428040 0.611532 0.121 Uiso 1 1 calc R U . . .
H48B H 0.132999 0.520060 0.614128 0.121 Uiso 1 1 calc R U . . .
C47 C 0.23345(14) 0.50825(19) 0.61748(7) 0.0728(7) Uani 1 1 d . . . . .
H47A H 0.266092 0.469252 0.628135 0.087 Uiso 1 1 calc R U . . .
H47B H 0.240029 0.561344 0.629422 0.087 Uiso 1 1 calc R U . . .
C49 C 1.03415(16) 0.6531(2) 0.35294(8) 0.0812(8) Uani 1 1 d . . . . .
H49A H 0.991199 0.643677 0.340249 0.122 Uiso 1 1 calc R U . . .
H49B H 1.071887 0.631132 0.339127 0.122 Uiso 1 1 calc R U . . .
H49C H 1.040744 0.711689 0.356438 0.122 Uiso 1 1 calc R U . . .
C51 C 1.03380(19) 0.37595(19) 0.32212(8) 0.0869(9) Uani 1 1 d . . . . .
H51A H 1.016407 0.431885 0.321932 0.130 Uiso 1 1 calc R U . . .
H51B H 1.036795 0.355794 0.297830 0.130 Uiso 1 1 calc R U . . .
H51C H 1.079079 0.375023 0.333158 0.130 Uiso 1 1 calc R U . . .
C50 C 0.8111(2) 0.6342(2) 0.50624(9) 0.1026(12) Uani 1 1 d . . . . .
H50A H 0.803257 0.579770 0.496392 0.154 Uiso 1 1 calc R U . . .
H50B H 0.770180 0.652557 0.518493 0.154 Uiso 1 1 calc R U . . .
H50C H 0.849410 0.632223 0.522958 0.154 Uiso 1 1 calc R U . . .
C53 C 0.83419(15) 0.3478(2) 0.25364(7) 0.0815(8) Uani 1 1 d . . . . .
H53A H 0.861274 0.384934 0.268362 0.122 Uiso 1 1 calc R U . . .
H53B H 0.825978 0.372790 0.230488 0.122 Uiso 1 1 calc R U . . .
H53C H 0.858922 0.296507 0.250623 0.122 Uiso 1 1 calc R U . . .
C54 C 0.7072(2) 0.2022(3) 0.42388(10) 0.1087(12) Uani 1 1 d . . . . .
H54A H 0.686068 0.254796 0.429190 0.163 Uiso 1 1 calc R U . . .
H54B H 0.715070 0.172131 0.445890 0.163 Uiso 1 1 calc R U . . .
H54C H 0.676960 0.170619 0.408380 0.163 Uiso 1 1 calc R U . . .
C55 C 0.73045(17) 0.5975(2) 0.24849(9) 0.0894(9) Uani 1 1 d . . . . .
H55A H 0.765926 0.562004 0.258345 0.134 Uiso 1 1 calc R U . . .
H55B H 0.751461 0.646259 0.238408 0.134 Uiso 1 1 calc R U . . .
H55C H 0.705331 0.568221 0.229976 0.134 Uiso 1 1 calc R U . . .
C56 C 0.51020(16) 0.40851(19) 0.38083(8) 0.0817(8) Uani 1 1 d . . . . .
H56A H 0.527356 0.445228 0.399262 0.123 Uiso 1 1 calc R U . . .
H56B H 0.490432 0.360013 0.391793 0.123 Uiso 1 1 calc R U . . .
H56C H 0.475278 0.436536 0.366764 0.123 Uiso 1 1 calc R U . . .
C52 C 0.8804(2) 0.3622(2) 0.49773(8) 0.1021(12) Uani 1 1 d . . . . .
H52A H 0.837985 0.354707 0.484335 0.153 Uiso 1 1 calc R U . . .
H52B H 0.870589 0.389256 0.520190 0.153 Uiso 1 1 calc R U . . .
H52C H 0.901285 0.309061 0.502358 0.153 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C63 N3 C64 105.9(9) . . ?
C63 N3 C65 125.9(11) . . ?
C64 N3 C65 127.2(11) . . ?
N3 C63 H63A 109.5 . . ?
N3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N3 C64 H64A 109.5 . . ?
N3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O13 C65 N3 118.8(12) . . ?
O13 C65 H65 120.6 . . ?
N3 C65 H65 120.6 . . ?
C59 N1 C58 124.3(5) . . ?
C59 N1 C57 119.1(6) . . ?
C58 N1 C57 116.5(7) . . ?
O11 C59 N1 127.4(6) . . ?
O11 C59 H59 116.3 . . ?
N1 C59 H59 116.3 . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C57 H57A 109.5 . . ?
N1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C3 O1 C36 116.41(18) . . ?
C61B C60A N2B 71.4(9) . . ?
C61B C60A N2A 55.5(10) . . ?
N2B C60A N2A 16.0(8) . . ?
C61B C60A C62B 124.0(11) . . ?
N2B C60A C62B 54.4(7) . . ?
N2A C60A C62B 69.6(8) . . ?
C61B C60A H60A 55.3 . . ?
N2B C60A H60A 124.5 . . ?
N2A C60A H60A 109.5 . . ?
C62B C60A H60A 178.2 . . ?
C61B C60A H60B 114.8 . . ?
N2B C60A H60B 105.7 . . ?
N2A C60A H60B 109.5 . . ?
C62B C60A H60B 72.4 . . ?
H60A C60A H60B 109.5 . . ?
C61B C60A H60C 135.8 . . ?
N2B C60A H60C 97.2 . . ?
N2A C60A H60C 109.5 . . ?
C62B C60A H60C 69.7 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
N2B C61A C60B 72.7(10) . . ?
N2B C61A N2A 14.8(9) . . ?
C60B C61A N2A 58.4(9) . . ?
N2B C61A C62B 67.6(8) . . ?
C60B C61A C62B 139.3(13) . . ?
N2A C61A C62B 81.3(10) . . ?
N2B C61A H61A 123.0 . . ?
C60B C61A H61A 51.7 . . ?
N2A C61A H61A 109.5 . . ?
C62B C61A H61A 169.0 . . ?
N2B C61A H61B 97.6 . . ?
C60B C61A H61B 132.0 . . ?
N2A C61A H61B 109.5 . . ?
C62B C61A H61B 63.7 . . ?
H61A C61A H61B 109.5 . . ?
N2B C61A H61C 106.9 . . ?
C60B C61A H61C 118.4 . . ?
N2A C61A H61C 109.5 . . ?
C62B C61A H61C 67.2 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
O12A C62A N2A 114.7(10) . . ?
O12A C62A C61B 161.9(13) . . ?
N2A C62A C61B 47.2(9) . . ?
O12A C62A C60B 66.8(9) . . ?
N2A C62A C60B 49.2(9) . . ?
C61B C62A C60B 95.4(10) . . ?
O12A C62A N2B 113.2(11) . . ?
N2A C62A N2B 3.1(17) . . ?
C61B C62A N2B 48.7(6) . . ?
C60B C62A N2B 48.6(6) . . ?
O12A C62A H62A 122.6 . . ?
N2A C62A H62A 122.6 . . ?
C61B C62A H62A 75.5 . . ?
C60B C62A H62A 166.0 . . ?
N2B C62A H62A 124.1 . . ?
C61B N2A C60B 139.6(16) . . ?
C61B N2A C61A 161.3(14) . . ?
C60B N2A C61A 53.6(10) . . ?
C61B N2A C60A 49.4(9) . . ?
C60B N2A C60A 166.9(14) . . ?
C61A N2A C60A 115.2(9) . . ?
C61B N2A C62A 70.1(12) . . ?
C60B N2A C62A 72.1(12) . . ?
C61A N2A C62A 125.7(10) . . ?
C60A N2A C62A 119.0(11) . . ?
C61B N2A C62B 113.6(12) . . ?
C60B N2A C62B 103.6(12) . . ?
C61A N2A C62B 50.2(8) . . ?
C60A N2A C62B 65.1(8) . . ?
C62A N2A C62B 175.4(12) . . ?
C62A O12A C60B 67.6(8) . . ?
C61A C60B N2A 68.0(10) . . ?
C61A C60B N2B 53.0(11) . . ?
N2A C60B N2B 15.4(8) . . ?
C61A C60B O12A 164.5(15) . . ?
N2A C60B O12A 103.1(12) . . ?
N2B C60B O12A 116.9(14) . . ?
C61A C60B C62A 126.6(11) . . ?
N2A C60B C62A 58.6(7) . . ?
N2B C60B C62A 73.6(9) . . ?
O12A C60B C62A 45.6(7) . . ?
C61A C60B H60D 58.8 . . ?
N2A C60B H60D 124.8 . . ?
N2B C60B H60D 109.5 . . ?
O12A C60B H60D 124.5 . . ?
C62A C60B H60D 163.5 . . ?
C61A C60B H60E 111.4 . . ?
N2A C60B H60E 102.2 . . ?
N2B C60B H60E 109.5 . . ?
O12A C60B H60E 82.5 . . ?
C62A C60B H60E 83.8 . . ?
H60D C60B H60E 109.5 . . ?
C61A C60B H60F 139.0 . . ?
N2A C60B H60F 100.5 . . ?
N2B C60B H60F 109.5 . . ?
O12A C60B H60F 27.3 . . ?
C62A C60B H60F 55.4 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C60A C61B N2A 75.1(12) . . ?
C60A C61B N2B 60.9(12) . . ?
N2A C61B N2B 14.3(8) . . ?
C60A C61B C62A 137.1(14) . . ?
N2A C61B C62A 62.7(8) . . ?
N2B C61B C62A 76.6(10) . . ?
C60A C61B H61D 49.8 . . ?
N2A C61B H61D 123.8 . . ?
N2B C61B H61D 109.5 . . ?
C62A C61B H61D 162.0 . . ?
C60A C61B H61E 135.1 . . ?
N2A C61B H61E 101.0 . . ?
N2B C61B H61E 109.5 . . ?
C62A C61B H61E 53.0 . . ?
H61D C61B H61E 109.5 . . ?
C60A C61B H61F 115.1 . . ?
N2A C61B H61F 102.9 . . ?
N2B C61B H61F 109.5 . . ?
C62A C61B H61F 83.2 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
O12B C62B C61A 109.8(17) . . ?
O12B C62B N2B 117.3(11) . . ?
C61A C62B N2B 48.5(11) . . ?
O12B C62B C60A 113.2(16) . . ?
C61A C62B C60A 93.8(11) . . ?
N2B C62B C60A 45.8(9) . . ?
O12B C62B N2A 121.4(18) . . ?
C61A C62B N2A 48.5(7) . . ?
N2B C62B N2A 4.1(18) . . ?
C60A C62B N2A 45.4(5) . . ?
O12B C62B H62B 121.3 . . ?
C61A C62B H62B 108.1 . . ?
N2B C62B H62B 121.3 . . ?
C60A C62B H62B 107.0 . . ?
N2A C62B H62B 117.2 . . ?
C61A N2B C60A 143(2) . . ?
C61A N2B C61B 158(2) . . ?
C60A N2B C61B 47.7(10) . . ?
C61A N2B C60B 54.2(11) . . ?
C60A N2B C60B 155.7(16) . . ?
C61B N2B C60B 110.0(10) . . ?
C61A N2B C62B 64.0(13) . . ?
C60A N2B C62B 79.9(13) . . ?
C61B N2B C62B 125.8(18) . . ?
C60B N2B C62B 117.6(18) . . ?
C61A N2B C62A 112.1(12) . . ?
C60A N2B C62A 102.1(11) . . ?
C61B N2B C62A 54.6(9) . . ?
C60B N2B C62A 57.9(9) . . ?
C62B N2B C62A 170(2) . . ?
C2 C1 C6 118.0(2) . . ?
C2 C1 C35 120.2(2) . . ?
C6 C1 C35 121.74(19) . . ?
C6 O2 C39 119.78(19) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C10 O3 C49 117.7(2) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 O1 123.1(2) . . ?
C4 C3 O1 115.77(19) . . ?
C13 O4 C50 117.8(2) . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C7 121.68(19) . . ?
C5 C4 C7 120.8(2) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C17 O5 C51 117.95(19) . . ?
C20 O6 C52 118.8(2) . . ?
O2 C6 C5 123.7(2) . . ?
O2 C6 C1 115.6(2) . . ?
C5 C6 C1 120.7(2) . . ?
C4 C7 C8 112.64(17) . . ?
C4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C24 O7 C53 117.84(19) . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 120.5(2) . . ?
C13 C8 C7 121.6(2) . . ?
C27 O8 C54 117.9(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C31 O9 C55 118.2(2) . . ?
O3 C10 C9 123.68(19) . . ?
O3 C10 C11 115.71(19) . . ?
C9 C10 C11 120.61(19) . . ?
C34 O10 C56 117.22(19) . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 C14 120.6(2) . . ?
C10 C11 C14 121.67(19) . . ?
C11 C14 C15 112.06(17) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O4 C13 C12 123.6(2) . . ?
O4 C13 C8 115.9(2) . . ?
C12 C13 C8 120.5(2) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C20 C15 C16 117.87(19) . . ?
C20 C15 C14 121.71(19) . . ?
C16 C15 C14 120.37(19) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O5 C17 C16 123.5(2) . . ?
O5 C17 C18 116.07(19) . . ?
C16 C17 C18 120.44(19) . . ?
C24 C23 C22 121.33(19) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C22 C27 117.89(19) . . ?
C23 C22 C21 120.57(19) . . ?
C27 C22 C21 121.5(2) . . ?
C22 C21 C18 111.97(17) . . ?
C22 C21 H21A 109.2 . . ?
C18 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C18 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O6 C20 C19 123.6(2) . . ?
O6 C20 C15 115.8(2) . . ?
C19 C20 C15 120.5(2) . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C17 C18 C19 118.38(19) . . ?
C17 C18 C21 121.0(2) . . ?
C19 C18 C21 120.6(2) . . ?
C26 C27 O8 123.8(2) . . ?
C26 C27 C22 120.7(2) . . ?
O8 C27 C22 115.5(2) . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C25 C24 117.96(19) . . ?
C26 C25 C28 120.86(19) . . ?
C24 C25 C28 121.12(19) . . ?
O7 C24 C23 123.46(19) . . ?
O7 C24 C25 115.95(18) . . ?
C23 C24 C25 120.58(19) . . ?
C25 C28 C29 111.83(16) . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C34 C29 C30 118.4(2) . . ?
C34 C29 C28 121.63(19) . . ?
C30 C29 C28 120.0(2) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O9 C31 C30 123.8(2) . . ?
O9 C31 C32 116.0(2) . . ?
C30 C31 C32 120.2(2) . . ?
C1 C35 C32 111.37(17) . . ?
C1 C35 H35A 109.4 . . ?
C32 C35 H35A 109.4 . . ?
C1 C35 H35B 109.4 . . ?
C32 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
O10 C34 C33 123.2(2) . . ?
O10 C34 C29 116.58(19) . . ?
C33 C34 C29 120.17(19) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C32 C31 118.5(2) . . ?
C33 C32 C35 120.4(2) . . ?
C31 C32 C35 121.09(19) . . ?
C45 C46 C47 115.5(3) . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C46 C45 C44 116.5(3) . . ?
C46 C45 H45A 108.2 . . ?
C44 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C45 C44 C43 113.6(3) . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C42 C43 C44 115.4(3) . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C43 C42 C41 114.0(3) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C40 C41 C42 112.8(3) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C40 C39 114.6(2) . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
O2 C39 C40 107.0(2) . . ?
O2 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O2 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C37 C38 H38 180.0 . . ?
C38 C37 C36 178.8(4) . . ?
O1 C36 C37 107.3(2) . . ?
O1 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C47 C48 Br1 116.2(2) . . ?
C47 C48 H48A 108.2 . . ?
Br1 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
Br1 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C48 C47 C46 114.6(3) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 1.914(3) . ?
O13 C65 1.214(9) . ?
N3 C63 1.407(8) . ?
N3 C64 1.441(8) . ?
N3 C65 1.444(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
O11 C59 1.190(7) . ?
N1 C59 1.309(7) . ?
N1 C58 1.399(7) . ?
N1 C57 1.475(8) . ?
C59 H59 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 C3 1.390(3) . ?
O1 C36 1.411(3) . ?
C60A C61B 1.09(2) . ?
C60A N2B 1.292(18) . ?
C60A N2A 1.392(8) . ?
C60A C62B 1.77(2) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A N2B 1.19(2) . ?
C61A C60B 1.20(2) . ?
C61A N2A 1.388(9) . ?
C61A C62B 1.42(2) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A O12A 1.237(8) . ?
C62A N2A 1.437(9) . ?
C62A C61B 1.52(2) . ?
C62A C60B 1.60(2) . ?
C62A N2B 1.814(19) . ?
C62A H62A 0.9500 . ?
N2A C61B 1.187(18) . ?
N2A C60B 1.275(17) . ?
N2A C62B 1.83(2) . ?
O12A C60B 1.59(2) . ?
C60B N2B 1.418(9) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B N2B 1.401(9) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B O12B 1.205(9) . ?
C62B N2B 1.464(10) . ?
C62B H62B 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C6 1.390(3) . ?
C1 C35 1.509(3) . ?
O2 C6 1.377(3) . ?
O2 C39 1.406(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
O3 C10 1.377(3) . ?
O3 C49 1.411(3) . ?
C3 C4 1.389(3) . ?
O4 C13 1.380(3) . ?
O4 C50 1.404(4) . ?
C4 C5 1.399(3) . ?
C4 C7 1.513(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
O5 C17 1.376(3) . ?
O5 C51 1.404(3) . ?
O6 C20 1.376(3) . ?
O6 C52 1.396(3) . ?
C7 C8 1.523(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O7 C24 1.379(3) . ?
O7 C53 1.411(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.394(3) . ?
O8 C27 1.388(3) . ?
O8 C54 1.402(4) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
O9 C31 1.381(3) . ?
O9 C55 1.411(4) . ?
C10 C11 1.394(3) . ?
O10 C34 1.385(3) . ?
O10 C56 1.413(3) . ?
C11 C12 1.390(3) . ?
C11 C14 1.510(3) . ?
C14 C15 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C15 C20 1.392(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C23 C24 1.385(3) . ?
C23 C22 1.390(3) . ?
C23 H23 0.9500 . ?
C22 C27 1.393(3) . ?
C22 C21 1.513(3) . ?
C21 C18 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.391(3) . ?
C19 C18 1.391(3) . ?
C19 H19 0.9500 . ?
C27 C26 1.379(3) . ?
C26 C25 1.388(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.392(3) . ?
C25 C28 1.509(3) . ?
C28 C29 1.523(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.389(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C35 C32 1.522(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C33 1.386(3) . ?
C33 C32 1.387(3) . ?
C33 H33 0.9500 . ?
C46 C45 1.484(4) . ?
C46 C47 1.499(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45 C44 1.511(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 C43 1.519(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C43 C42 1.506(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 C41 1.519(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 C40 1.502(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 C39 1.508(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 C37 1.164(4) . ?
C38 H38 0.9500 . ?
C37 C36 1.455(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C48 C47 1.441(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C63 N3 C65 O13 -15(3) . . . . ?
C64 N3 C65 O13 151.6(19) . . . . ?
C58 N1 C59 O11 178.7(6) . . . . ?
C57 N1 C59 O11 0.8(9) . . . . ?
N2B C61A N2A C61B -54(6) . . . . ?
C60B C61A N2A C61B 140(6) . . . . ?
C62B C61A N2A C61B -33(6) . . . . ?
N2B C61A N2A C60B 166(9) . . . . ?
C62B C61A N2A C60B -174.0(17) . . . . ?
N2B C61A N2A C60A -22(7) . . . . ?
C60B C61A N2A C60A 172(2) . . . . ?
C62B C61A N2A C60A -2.0(16) . . . . ?
N2B C61A N2A C62A 162(10) . . . . ?
C60B C61A N2A C62A -3.7(19) . . . . ?
C62B C61A N2A C62A -178(2) . . . . ?
N2B C61A N2A C62B -20(9) . . . . ?
C60B C61A N2A C62B 174.0(17) . . . . ?
N2B C60A N2A C61B -174(8) . . . . ?
C62B C60A N2A C61B 168.9(17) . . . . ?
C61B C60A N2A C60B -138(8) . . . . ?
N2B C60A N2A C60B 48(6) . . . . ?
C62B C60A N2A C60B 31(8) . . . . ?
C61B C60A N2A C61A -167(2) . . . . ?
N2B C60A N2A C61A 19(6) . . . . ?
C62B C60A N2A C61A 1.7(13) . . . . ?
C61B C60A N2A C62A 8.8(18) . . . . ?
N2B C60A N2A C62A -165(9) . . . . ?
C62B C60A N2A C62A 178(2) . . . . ?
C61B C60A N2A C62B -168.9(17) . . . . ?
N2B C60A N2A C62B 17(7) . . . . ?
O12A C62A N2A C61B -179.6(14) . . . . ?
C60B C62A N2A C61B -165.4(17) . . . . ?
N2B C62A N2A C61B 118(18) . . . . ?
O12A C62A N2A C60B -14.2(16) . . . . ?
C61B C62A N2A C60B 165.4(17) . . . . ?
N2B C62A N2A C60B -76(18) . . . . ?
O12A C62A N2A C61A -11(3) . . . . ?
C61B C62A N2A C61A 168(2) . . . . ?
C60B C62A N2A C61A 3.1(16) . . . . ?
N2B C62A N2A C61A -73(17) . . . . ?
O12A C62A N2A C60A 173.4(15) . . . . ?
C61B C62A N2A C60A -7.1(15) . . . . ?
C60B C62A N2A C60A -172(2) . . . . ?
N2B C62A N2A C60A 111(19) . . . . ?
N2A C62A O12A C60B 11.7(13) . . . . ?
C61B C62A O12A C60B 11(4) . . . . ?
N2B C62A O12A C60B 14.7(14) . . . . ?
N2B C61A C60B N2A -4(2) . . . . ?
C62B C61A C60B N2A 9(3) . . . . ?
N2A C61A C60B N2B 4(2) . . . . ?
C62B C61A C60B N2B 13(2) . . . . ?
N2B C61A C60B O12A 54(6) . . . . ?
N2A C61A C60B O12A 57(5) . . . . ?
C62B C61A C60B O12A 67(7) . . . . ?
N2B C61A C60B C62A 0(2) . . . . ?
N2A C61A C60B C62A 3.3(17) . . . . ?
C62B C61A C60B C62A 13(4) . . . . ?
C61B N2A C60B C61A -162(3) . . . . ?
C60A N2A C60B C61A -34(8) . . . . ?
C62A N2A C60B C61A 176.9(16) . . . . ?
C62B N2A C60B C61A -4.8(13) . . . . ?
C61B N2A C60B N2B -173(10) . . . . ?
C61A N2A C60B N2B -12(8) . . . . ?
C60A N2A C60B N2B -45(5) . . . . ?
C62A N2A C60B N2B 165(8) . . . . ?
C62B N2A C60B N2B -16(7) . . . . ?
C61B N2A C60B O12A 32(3) . . . . ?
C61A N2A C60B O12A -166.6(17) . . . . ?
C60A N2A C60B O12A 160(8) . . . . ?
C62A N2A C60B O12A 10.3(12) . . . . ?
C62B N2A C60B O12A -171.4(12) . . . . ?
C61B N2A C60B C62A 22(2) . . . . ?
C61A N2A C60B C62A -176.9(16) . . . . ?
C60A N2A C60B C62A 149(9) . . . . ?
C62B N2A C60B C62A 178.3(17) . . . . ?
C62A O12A C60B C61A -66(6) . . . . ?
C62A O12A C60B N2A -12.3(14) . . . . ?
C62A O12A C60B N2B -19.5(18) . . . . ?
O12A C62A C60B C61A 162(2) . . . . ?
N2A C62A C60B C61A -3.6(19) . . . . ?
C61B C62A C60B C61A -14(2) . . . . ?
N2B C62A C60B C61A 0.4(18) . . . . ?
O12A C62A C60B N2A 165.9(16) . . . . ?
C61B C62A C60B N2A -10.7(13) . . . . ?
N2B C62A C60B N2A 4(2) . . . . ?
O12A C62A C60B N2B 161.9(18) . . . . ?
N2A C62A C60B N2B -4(2) . . . . ?
C61B C62A C60B N2B -14.7(17) . . . . ?
N2A C62A C60B O12A -165.9(16) . . . . ?
C61B C62A C60B O12A -176.7(13) . . . . ?
N2B C62A C60B O12A -161.9(18) . . . . ?
N2B C60A C61B N2A 2(2) . . . . ?
C62B C60A C61B N2A -12.6(19) . . . . ?
N2A C60A C61B N2B -2(2) . . . . ?
C62B C60A C61B N2B -14(2) . . . . ?
N2B C60A C61B C62A -9(2) . . . . ?
N2A C60A C61B C62A -11(2) . . . . ?
C62B C60A C61B C62A -23(3) . . . . ?
C60B N2A C61B C60A 166(3) . . . . ?
C61A N2A C61B C60A 39(6) . . . . ?
C62A N2A C61B C60A -171.9(17) . . . . ?
C62B N2A C61B C60A 11.0(16) . . . . ?
C60B N2A C61B N2B 173(11) . . . . ?
C61A N2A C61B N2B 45(5) . . . . ?
C60A N2A C61B N2B 6(8) . . . . ?
C62A N2A C61B N2B -166(9) . . . . ?
C62B N2A C61B N2B 17(8) . . . . ?
C60B N2A C61B C62A -22(2) . . . . ?
C61A N2A C61B C62A -150(6) . . . . ?
C60A N2A C61B C62A 171.9(17) . . . . ?
C62B N2A C61B C62A -177.1(19) . . . . ?
O12A C62A C61B C60A 13(6) . . . . ?
N2A C62A C61B C60A 12(2) . . . . ?
C60B C62A C61B C60A 23(3) . . . . ?
N2B C62A C61B C60A 8(2) . . . . ?
O12A C62A C61B N2A 1(4) . . . . ?
C60B C62A C61B N2A 11.1(13) . . . . ?
N2B C62A C61B N2A -4(2) . . . . ?
O12A C62A C61B N2B 5(5) . . . . ?
N2A C62A C61B N2B 4(2) . . . . ?
C60B C62A C61B N2B 14.7(17) . . . . ?
N2B C61A C62B O12B -109.4(17) . . . . ?
C60B C61A C62B O12B -123(3) . . . . ?
N2A C61A C62B O12B -115(2) . . . . ?
C60B C61A C62B N2B -13(3) . . . . ?
N2A C61A C62B N2B -6(2) . . . . ?
N2B C61A C62B C60A 6.9(17) . . . . ?
C60B C61A C62B C60A -7(3) . . . . ?
N2A C61A C62B C60A 1.4(11) . . . . ?
N2B C61A C62B N2A 6(2) . . . . ?
C60B C61A C62B N2A -8(2) . . . . ?
C61B C60A C62B O12B 123(2) . . . . ?
N2B C60A C62B O12B 106.2(18) . . . . ?
N2A C60A C62B O12B 112(2) . . . . ?
C61B C60A C62B C61A 10(2) . . . . ?
N2B C60A C62B C61A -7.2(18) . . . . ?
N2A C60A C62B C61A -1.5(12) . . . . ?
C61B C60A C62B N2B 17(2) . . . . ?
N2A C60A C62B N2B 6(2) . . . . ?
C61B C60A C62B N2A 11.1(17) . . . . ?
N2B C60A C62B N2A -6(2) . . . . ?
C61B N2A C62B O12B -102(3) . . . . ?
C60B N2A C62B O12B 94(2) . . . . ?
C61A N2A C62B O12B 89(2) . . . . ?
C60A N2A C62B O12B -93(2) . . . . ?
C61B N2A C62B C61A 169(2) . . . . ?
C60B N2A C62B C61A 5.0(14) . . . . ?
C60A N2A C62B C61A 178.0(16) . . . . ?
C61B N2A C62B N2B -103(11) . . . . ?
C60B N2A C62B N2B 93(11) . . . . ?
C61A N2A C62B N2B 88(11) . . . . ?
C60A N2A C62B N2B -94(11) . . . . ?
C61B N2A C62B C60A -9.2(14) . . . . ?
C60B N2A C62B C60A -173.0(19) . . . . ?
C61A N2A C62B C60A -178.0(16) . . . . ?
C60B C61A N2B C60A 155(4) . . . . ?
N2A C61A N2B C60A 142(12) . . . . ?
C62B C61A N2B C60A -16(4) . . . . ?
C60B C61A N2B C61B 49(6) . . . . ?
N2A C61A N2B C61B 36(4) . . . . ?
C62B C61A N2B C61B -122(7) . . . . ?
N2A C61A N2B C60B -13(8) . . . . ?
C62B C61A N2B C60B -170.9(18) . . . . ?
C60B C61A N2B C62B 170.9(18) . . . . ?
N2A C61A N2B C62B 158(9) . . . . ?
C60B C61A N2B C62A 0.4(17) . . . . ?
N2A C61A N2B C62A -12(7) . . . . ?
C62B C61A N2B C62A -171(2) . . . . ?
C61B C60A N2B C61A -151(4) . . . . ?
N2A C60A N2B C61A -146(11) . . . . ?
C62B C60A N2B C61A 14(3) . . . . ?
N2A C60A N2B C61B 5(7) . . . . ?
C62B C60A N2B C61B 165(2) . . . . ?
C61B C60A N2B C60B -27(6) . . . . ?
N2A C60A N2B C60B -22(3) . . . . ?
C62B C60A N2B C60B 138(7) . . . . ?
C61B C60A N2B C62B -165(2) . . . . ?
N2A C60A N2B C62B -160(9) . . . . ?
C61B C60A N2B C62A 5.2(14) . . . . ?
N2A C60A N2B C62A 10(6) . . . . ?
C62B C60A N2B C62A 171(2) . . . . ?
C60A C61B N2B C61A 128(7) . . . . ?
N2A C61B N2B C61A -45(5) . . . . ?
C62A C61B N2B C61A -58(6) . . . . ?
N2A C61B N2B C60A -173(9) . . . . ?
C62A C61B N2B C60A 173.8(17) . . . . ?
C60A C61B N2B C60B 169(3) . . . . ?
N2A C61B N2B C60B -5(7) . . . . ?
C62A C61B N2B C60B -18(2) . . . . ?
C60A C61B N2B C62B 18(2) . . . . ?
N2A C61B N2B C62B -155(11) . . . . ?
C62A C61B N2B C62B -168(3) . . . . ?
C60A C61B N2B C62A -173.8(17) . . . . ?
N2A C61B N2B C62A 13(9) . . . . ?
N2A C60B N2B C61A 167(9) . . . . ?
O12A C60B N2B C61A -166.0(19) . . . . ?
C62A C60B N2B C61A 179.6(18) . . . . ?
C61A C60B N2B C60A -142(7) . . . . ?
N2A C60B N2B C60A 25(3) . . . . ?
O12A C60B N2B C60A 52(7) . . . . ?
C62A C60B N2B C60A 38(6) . . . . ?
C61A C60B N2B C61B -163(3) . . . . ?
N2A C60B N2B C61B 4(6) . . . . ?
O12A C60B N2B C61B 31(3) . . . . ?
C62A C60B N2B C61B 17(2) . . . . ?
C61A C60B N2B C62B -9.3(17) . . . . ?
N2A C60B N2B C62B 157(10) . . . . ?
O12A C60B N2B C62B -175.3(16) . . . . ?
C62A C60B N2B C62B 170(2) . . . . ?
C61A C60B N2B C62A -179.6(18) . . . . ?
N2A C60B N2B C62A -13(8) . . . . ?
O12A C60B N2B C62A 14.4(13) . . . . ?
O12B C62B N2B C61A 93(2) . . . . ?
C60A C62B N2B C61A -170(2) . . . . ?
N2A C62B N2B C61A -88(11) . . . . ?
O12B C62B N2B C60A -97(2) . . . . ?
C61A C62B N2B C60A 170(2) . . . . ?
N2A C62B N2B C60A 82(11) . . . . ?
O12B C62B N2B C61B -110(3) . . . . ?
C61A C62B N2B C61B 157(3) . . . . ?
C60A C62B N2B C61B -13.3(17) . . . . ?
N2A C62B N2B C61B 69(11) . . . . ?
O12B C62B N2B C60B 101(3) . . . . ?
C61A C62B N2B C60B 8.4(16) . . . . ?
C60A C62B N2B C60B -162(3) . . . . ?
N2A C62B N2B C60B -80(11) . . . . ?
O12A C62A N2B C61A -18(3) . . . . ?
N2A C62A N2B C61A 101(19) . . . . ?
C61B C62A N2B C61A 160(3) . . . . ?
C60B C62A N2B C61A -0.4(16) . . . . ?
O12A C62A N2B C60A 176.9(16) . . . . ?
N2A C62A N2B C60A -64(17) . . . . ?
C61B C62A N2B C60A -4.7(13) . . . . ?
C60B C62A N2B C60A -165(3) . . . . ?
O12A C62A N2B C61B -178.4(15) . . . . ?
N2A C62A N2B C61B -59(17) . . . . ?
C60B C62A N2B C61B -160(2) . . . . ?
O12A C62A N2B C60B -18.1(17) . . . . ?
N2A C62A N2B C60B 101(19) . . . . ?
C61B C62A N2B C60B 160(2) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C35 C1 C2 C3 -176.97(19) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 O1 -179.8(2) . . . . ?
C36 O1 C3 C2 -7.8(3) . . . . ?
C36 O1 C3 C4 173.2(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
O1 C3 C4 C5 179.13(19) . . . . ?
C2 C3 C4 C7 178.1(2) . . . . ?
O1 C3 C4 C7 -2.9(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C7 C4 C5 C6 -177.5(2) . . . . ?
C39 O2 C6 C5 15.7(3) . . . . ?
C39 O2 C6 C1 -165.9(2) . . . . ?
C4 C5 C6 O2 177.9(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C2 C1 C6 O2 -178.80(19) . . . . ?
C35 C1 C6 O2 -0.9(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C35 C1 C6 C5 177.5(2) . . . . ?
C3 C4 C7 C8 -90.4(3) . . . . ?
C5 C4 C7 C8 87.5(2) . . . . ?
C4 C7 C8 C9 86.6(2) . . . . ?
C4 C7 C8 C13 -91.5(2) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C10 -177.93(19) . . . . ?
C49 O3 C10 C9 -10.1(3) . . . . ?
C49 O3 C10 C11 169.8(2) . . . . ?
C8 C9 C10 O3 -179.88(19) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
O3 C10 C11 C12 179.35(19) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
O3 C10 C11 C14 -3.7(3) . . . . ?
C9 C10 C11 C14 176.21(19) . . . . ?
C12 C11 C14 C15 88.7(2) . . . . ?
C10 C11 C14 C15 -88.1(2) . . . . ?
C50 O4 C13 C12 -9.2(4) . . . . ?
C50 O4 C13 C8 170.5(3) . . . . ?
C9 C8 C13 O4 -179.9(2) . . . . ?
C7 C8 C13 O4 -1.7(3) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
C7 C8 C13 C12 178.0(2) . . . . ?
O4 C13 C12 C11 179.3(2) . . . . ?
C8 C13 C12 C11 -0.3(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C14 C11 C12 C13 -176.2(2) . . . . ?
C11 C14 C15 C20 -86.0(2) . . . . ?
C11 C14 C15 C16 91.2(2) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C14 C15 C16 C17 -176.86(19) . . . . ?
C51 O5 C17 C16 -2.7(3) . . . . ?
C51 O5 C17 C18 176.8(2) . . . . ?
C15 C16 C17 O5 178.52(19) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C24 C23 C22 C27 0.4(3) . . . . ?
C24 C23 C22 C21 -178.02(19) . . . . ?
C23 C22 C21 C18 86.6(2) . . . . ?
C27 C22 C21 C18 -91.7(2) . . . . ?
C52 O6 C20 C19 2.6(4) . . . . ?
C52 O6 C20 C15 -177.2(3) . . . . ?
C16 C15 C20 O6 -179.5(2) . . . . ?
C14 C15 C20 O6 -2.1(3) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C14 C15 C20 C19 178.0(2) . . . . ?
O6 C20 C19 C18 178.7(2) . . . . ?
C15 C20 C19 C18 -1.4(3) . . . . ?
O5 C17 C18 C19 -179.30(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
O5 C17 C18 C21 -0.2(3) . . . . ?
C16 C17 C18 C21 179.29(19) . . . . ?
C20 C19 C18 C17 1.0(3) . . . . ?
C20 C19 C18 C21 -178.1(2) . . . . ?
C22 C21 C18 C17 -89.8(2) . . . . ?
C22 C21 C18 C19 89.2(2) . . . . ?
C54 O8 C27 C26 5.3(4) . . . . ?
C54 O8 C27 C22 -174.7(3) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
C21 C22 C27 C26 178.19(19) . . . . ?
C23 C22 C27 O8 179.77(19) . . . . ?
C21 C22 C27 O8 -1.8(3) . . . . ?
O8 C27 C26 C25 179.7(2) . . . . ?
C22 C27 C26 C25 -0.4(3) . . . . ?
C27 C26 C25 C24 0.7(3) . . . . ?
C27 C26 C25 C28 -176.46(19) . . . . ?
C53 O7 C24 C23 -8.4(3) . . . . ?
C53 O7 C24 C25 172.2(2) . . . . ?
C22 C23 C24 O7 -179.40(19) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C26 C25 C24 O7 178.88(18) . . . . ?
C28 C25 C24 O7 -3.9(3) . . . . ?
C26 C25 C24 C23 -0.5(3) . . . . ?
C28 C25 C24 C23 176.65(19) . . . . ?
C26 C25 C28 C29 89.0(2) . . . . ?
C24 C25 C28 C29 -88.1(2) . . . . ?
C25 C28 C29 C34 -93.6(2) . . . . ?
C25 C28 C29 C30 84.7(2) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
C28 C29 C30 C31 -177.99(18) . . . . ?
C55 O9 C31 C30 -5.7(4) . . . . ?
C55 O9 C31 C32 175.8(2) . . . . ?
C29 C30 C31 O9 -178.88(19) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C2 C1 C35 C32 91.0(2) . . . . ?
C6 C1 C35 C32 -86.9(2) . . . . ?
C56 O10 C34 C33 16.6(3) . . . . ?
C56 O10 C34 C29 -164.2(2) . . . . ?
C30 C29 C34 O10 -178.99(18) . . . . ?
C28 C29 C34 O10 -0.6(3) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
C28 C29 C34 C33 178.60(18) . . . . ?
O10 C34 C33 C32 178.32(19) . . . . ?
C29 C34 C33 C32 -0.8(3) . . . . ?
C34 C33 C32 C31 0.8(3) . . . . ?
C34 C33 C32 C35 -178.12(19) . . . . ?
O9 C31 C32 C33 178.39(18) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
O9 C31 C32 C35 -2.7(3) . . . . ?
C30 C31 C32 C35 178.76(19) . . . . ?
C1 C35 C32 C33 94.4(2) . . . . ?
C1 C35 C32 C31 -84.5(3) . . . . ?
C47 C46 C45 C44 -177.9(3) . . . . ?
C46 C45 C44 C43 176.6(3) . . . . ?
C45 C44 C43 C42 174.0(3) . . . . ?
C44 C43 C42 C41 179.1(3) . . . . ?
C43 C42 C41 C40 174.0(3) . . . . ?
C42 C41 C40 C39 177.0(3) . . . . ?
C6 O2 C39 C40 177.1(2) . . . . ?
C41 C40 C39 O2 179.5(2) . . . . ?
C3 O1 C36 C37 -177.3(2) . . . . ?
Br1 C48 C47 C46 178.2(3) . . . . ?
C45 C46 C47 C48 179.1(3) . . . . ?
