#------------------------------------------------------------------------------
#$Date: 2019-10-28 20:13:58 +0200 (Mon, 28 Oct 2019) $
#$Revision: 220294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/51/4515192.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_4515192
loop_
_publ_author_name
'Stephens, Alexander J.'
'Scopelliti, Rosario'
'Tirani, Farzaneh Fadaei'
'Solari, Euro'
'Severin, Kay'
_publ_section_title
;
 Crystalline Polymers Based on Dative Boron--Nitrogen Bonds and the Quest
 for Porosity
;
_journal_issue                   1
_journal_name_full               'ACS Materials Letters'
_journal_page_first              3
_journal_paper_doi               10.1021/acsmaterialslett.9b00054
_journal_volume                  1
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C69 H48 B4 N4 O8, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C81 H56 B4 Cl4 N4 O8'
_chemical_formula_weight         1398.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.50238(13)
_cell_length_b                   21.17437(16)
_cell_length_c                   21.92873(17)
_cell_measurement_reflns_used    24254
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.0150
_cell_measurement_theta_min      3.6200
_cell_volume                     6733.85(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10.3 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -70.00  30.00   1.00    7.50    --  -43.01  57.00 -60.00  100
  2  ω      6.00  80.00   1.00    7.50    --   43.01 -99.00  90.00   74
  3  ω     23.00  66.00   1.00    7.50    --   43.01-125.00  30.00   43
  4  ω     33.00 113.00   1.00   30.00    --  109.26-111.00  90.00   80
  5  ω     96.00 130.00   1.00   30.00    --  109.26-144.00  68.00   34
  6  ω     63.00 110.00   1.00   30.00    --  109.26-111.00-120.00   47
  7  ω     96.00 129.00   1.00   30.00    --  109.26 -77.00-180.00   33
  8  ω    131.00 176.00   1.00   30.00    --  109.26  30.00 -90.00   45
  9  ω     94.00 163.00   1.00   30.00    --  109.26  30.00-120.00   69
 10  ω     62.00 150.00   1.00   30.00    --  109.26 178.00 -90.00   88
 11  ω    112.00 139.00   1.00   30.00    --  109.26 178.00-120.00   27
 12  ω     70.00  96.00   1.00   30.00    --  109.26 178.00-120.00   26
 13  ω     32.00 160.00   1.00   30.00    --  109.26 -15.00-120.00  128
 14  ω     47.00 124.00   1.00   30.00    --  109.26 -45.00  30.00   77
 15  ω     43.00 137.00   1.00   30.00    --  109.26 -61.00 -90.00   94
 16  ω     39.00 135.00   1.00   30.00    --  109.26 -45.00 150.00   96
 17  ω   -108.00 -18.00   1.00    7.50    --  -43.01 -57.00 150.00   90
 18  ω   -114.00 -88.00   1.00    7.50    --  -43.01 -99.00-150.00   26
 19  ω   -118.00 -80.00   1.00    7.50    --  -43.01 -99.00 -90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23040
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.436
_diffrn_reflns_theta_min         3.694
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.449
_exptl_crystal_size_min          0.356
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 5068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.341(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         23040
_refine_ls_number_restraints     778
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0666
_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)+(0.1290P)²+1.3654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                19830
_reflns_number_total             23040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tz9b00054_si_001.cif
_cod_data_source_block           ajs-c-001o
_cod_database_code               4515192
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.407
_shelx_estimated_absorpt_t_max   0.520
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'
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
Cl1 Cl 1.4930(2) 1.5326(2) 1.30061(16) 0.0848(12) Uani 0.705(11) 1 d D U P A 1
Cl2 Cl 1.4959(3) 1.3839(2) 1.2976(2) 0.114(2) Uani 0.705(11) 1 d D U P A 1
C65 C 1.5174(5) 1.4264(3) 1.2320(4) 0.064(3) Uani 0.705(11) 1 d DG U P A 1
C69 C 1.5334(5) 1.3951(3) 1.1773(5) 0.075(3) Uani 0.705(11) 1 d G U P A 1
H69 H 1.534702 1.350212 1.176368 0.090 Uiso 0.705(11) 1 calc R U P A 1
C67 C 1.5476(6) 1.4293(4) 1.1241(4) 0.083(3) Uani 0.705(11) 1 d G U P A 1
H67 H 1.558569 1.407863 1.086709 0.100 Uiso 0.705(11) 1 calc R U P A 1
C64 C 1.5457(7) 1.4949(4) 1.1255(3) 0.080(3) Uani 0.705(11) 1 d G U P A 1
H64 H 1.555419 1.518326 1.089067 0.096 Uiso 0.705(11) 1 calc R U P A 1
C68 C 1.5297(7) 1.5263(3) 1.1801(4) 0.067(3) Uani 0.705(11) 1 d G U P A 1
H68 H 1.528404 1.571138 1.181083 0.080 Uiso 0.705(11) 1 calc R U P A 1
C66 C 1.5155(5) 1.4920(3) 1.2334(3) 0.061(2) Uani 0.705(11) 1 d DG U P A 1
Cl3 Cl 1.5255(4) 2.0378(2) 1.1836(3) 0.0703(15) Uani 0.492(14) 1 d D U P B 1
Cl4 Cl 1.5249(3) 1.8882(2) 1.1821(2) 0.0640(14) Uani 0.492(14) 1 d D U P B 1
C78 C 1.5142(9) 1.9295(5) 1.2477(4) 0.061(3) Uani 0.492(14) 1 d DG U P B 1
C76 C 1.5129(10) 1.9951(5) 1.2502(5) 0.057(3) Uani 0.492(14) 1 d DG U P B 1
C77 C 1.5031(9) 2.0256(4) 1.3059(6) 0.073(4) Uani 0.492(14) 1 d G U P B 1
H77 H 1.502225 2.070467 1.307562 0.087 Uiso 0.492(14) 1 calc R U P B 1
C81 C 1.4947(9) 1.9906(5) 1.3592(5) 0.076(4) Uani 0.492(14) 1 d G U P B 1
H81 H 1.487985 2.011446 1.397285 0.091 Uiso 0.492(14) 1 calc R U P B 1
C80 C 1.4960(9) 1.9250(5) 1.3567(4) 0.068(4) Uani 0.492(14) 1 d G U P B 1
H80 H 1.490211 1.901028 1.393172 0.082 Uiso 0.492(14) 1 calc R U P B 1
C79 C 1.5058(9) 1.8945(4) 1.3010(5) 0.066(4) Uani 0.492(14) 1 d G U P B 1
H79 H 1.506676 1.849630 1.299336 0.079 Uiso 0.492(14) 1 calc R U P B 1
O1 O 1.7496(3) 1.51274(18) 1.5186(2) 0.0584(10) Uani 1 1 d . . . . .
O2 O 1.6098(3) 1.45854(19) 1.4950(2) 0.0651(11) Uani 1 1 d . . . . .
O3 O 1.2574(3) 1.7768(2) 1.22154(18) 0.0587(10) Uani 1 1 d . . . . .
O4 O 1.1256(3) 1.75813(17) 1.28116(16) 0.0502(8) Uani 1 1 d . . . . .
O5 O 1.1297(3) 1.74306(17) 1.73369(17) 0.0514(8) Uani 1 1 d . . . . .
O6 O 1.2616(3) 1.7259(2) 1.79302(18) 0.0674(12) Uani 1 1 d . U . . .
O7 O 1.7603(3) 1.98918(17) 1.4942(2) 0.0591(10) Uani 1 1 d D . . . .
O8 O 1.6416(11) 2.0563(6) 1.4992(6) 0.047(3) Uani 0.49(2) 1 d D U P C 1
N1 N 1.6921(3) 1.51124(19) 1.4111(2) 0.0479(10) Uani 1 1 d . . . . .
N2 N 1.8105(3) 1.49623(19) 1.0983(2) 0.0474(9) Uani 1 1 d . . . . .
N3 N 1.2368(3) 1.6684(2) 1.27044(19) 0.0481(9) Uani 1 1 d . . . . .
N4 N 1.2674(3) 1.3358(2) 1.2491(2) 0.0463(9) Uani 1 1 d . . . . .
C1 C 1.4451(3) 1.7561(3) 1.5058(3) 0.0481(10) Uani 1 1 d . . . . .
C2 C 1.5019(3) 1.6942(3) 1.5025(3) 0.0492(12) Uani 1 1 d . . . . .
C3 C 1.5844(3) 1.6854(2) 1.5349(2) 0.0423(10) Uani 1 1 d . . . . .
H3 H 1.606815 1.718123 1.560454 0.051 Uiso 1 1 calc R U . . .
C4 C 1.6336(4) 1.6293(2) 1.5299(2) 0.0450(10) Uani 1 1 d . . . . .
H4 H 1.689581 1.624889 1.551957 0.054 Uiso 1 1 calc R U . . .
C5 C 1.6036(4) 1.5797(3) 1.4939(3) 0.0558(13) Uani 1 1 d . . . . .
C6 C 1.5199(4) 1.5897(3) 1.4617(4) 0.075(2) Uani 1 1 d . . . . .
H6 H 1.497856 1.557248 1.435576 0.090 Uiso 1 1 calc R U . . .
C7 C 1.4692(4) 1.6446(3) 1.4667(4) 0.081(2) Uani 1 1 d . . . . .
H7 H 1.412146 1.648658 1.445758 0.097 Uiso 1 1 calc R U . . .
C8 C 1.7563(5) 1.4491(3) 1.5324(3) 0.0656(16) Uani 1 1 d . . . . .
C9 C 1.8301(6) 1.4191(3) 1.5569(3) 0.0766(18) Uani 1 1 d . . . . .
H9 H 1.885536 1.440541 1.567152 0.092 Uiso 1 1 calc R U . . .
C10 C 1.8183(7) 1.3516(4) 1.5664(3) 0.082(2) Uani 1 1 d . . . . .
H10 H 1.867183 1.327147 1.582882 0.098 Uiso 1 1 calc R U . . .
C11 C 1.7365(8) 1.3236(4) 1.5515(4) 0.088(2) Uani 1 1 d . . . . .
H11 H 1.730791 1.279438 1.558142 0.105 Uiso 1 1 calc R U . . .
C12 C 1.6631(6) 1.3546(3) 1.5281(3) 0.0752(19) Uani 1 1 d . . . . .
H12 H 1.607628 1.332984 1.518234 0.090 Uiso 1 1 calc R U . . .
C13 C 1.6721(5) 1.4198(3) 1.5188(3) 0.0660(16) Uani 1 1 d . . . . .
C14 C 1.7251(5) 1.5609(3) 1.3824(4) 0.074(2) Uani 1 1 d . . . . .
H14 H 1.731672 1.599224 1.404495 0.089 Uiso 1 1 calc R U . . .
C15 C 1.7507(5) 1.5599(3) 1.3218(4) 0.073(2) Uani 1 1 d . . . . .
H15 H 1.773351 1.597205 1.303035 0.088 Uiso 1 1 calc R U . . .
C16 C 1.7435(3) 1.5045(2) 1.2881(3) 0.0455(11) Uani 1 1 d . . . . .
C17 C 1.7111(4) 1.4527(2) 1.3192(3) 0.0540(12) Uani 1 1 d . . . . .
H17 H 1.707013 1.413200 1.298873 0.065 Uiso 1 1 calc R U . . .
C18 C 1.6845(4) 1.4571(3) 1.3792(3) 0.0541(12) Uani 1 1 d . . . . .
H18 H 1.659911 1.420756 1.398832 0.065 Uiso 1 1 calc R U . . .
C19 C 1.7674(3) 1.5018(2) 1.2226(3) 0.0474(11) Uani 1 1 d . . . . .
C20 C 1.7952(4) 1.5551(2) 1.1899(3) 0.0503(12) Uani 1 1 d . . . . .
H20 H 1.798870 1.594847 1.209805 0.060 Uiso 1 1 calc R U . . .
C21 C 1.8174(4) 1.5503(2) 1.1289(3) 0.0507(11) Uani 1 1 d . . . . .
H21 H 1.838389 1.586886 1.108064 0.061 Uiso 1 1 calc R U . . .
C22 C 1.7827(5) 1.4453(3) 1.1280(3) 0.0668(17) Uani 1 1 d . . . . .
H22 H 1.775555 1.407034 1.105977 0.080 Uiso 1 1 calc R U . . .
C23 C 1.7636(5) 1.4454(3) 1.1900(3) 0.0664(17) Uani 1 1 d . . . . .
H23 H 1.747960 1.407166 1.210177 0.080 Uiso 1 1 calc R U . . .
C24 C 1.3854(3) 1.7630(3) 1.4477(2) 0.0491(11) Uani 1 1 d . . . . .
C25 C 1.4273(4) 1.7561(4) 1.3900(3) 0.080(2) Uani 1 1 d . . . . .
H25 H 1.492492 1.753108 1.387390 0.096 Uiso 1 1 calc R U . . .
C26 C 1.3758(5) 1.7537(5) 1.3377(3) 0.093(3) Uani 1 1 d . . . . .
H26 H 1.405785 1.745372 1.300068 0.112 Uiso 1 1 calc R U . . .
C27 C 1.2821(4) 1.7630(3) 1.3382(2) 0.0518(12) Uani 1 1 d . . . . .
C28 C 1.2443(3) 1.7797(2) 1.3937(2) 0.0408(9) Uani 1 1 d . . . . .
H28 H 1.181117 1.791514 1.395158 0.049 Uiso 1 1 calc R U . . .
C29 C 1.2954(3) 1.77988(19) 1.4477(2) 0.0388(9) Uani 1 1 d . . . . .
H29 H 1.266609 1.791997 1.484829 0.047 Uiso 1 1 calc R U . . .
C30 C 1.1803(4) 1.7891(2) 1.1888(3) 0.0527(12) Uani 1 1 d . . . . .
C31 C 1.1736(6) 1.8113(3) 1.1298(3) 0.0655(16) Uani 1 1 d . . . . .
H31 H 1.227115 1.820857 1.106626 0.079 Uiso 1 1 calc R U . . .
C32 C 1.0847(7) 1.8193(4) 1.1051(3) 0.084(2) Uani 1 1 d . . . . .
H32 H 1.078139 1.834584 1.064662 0.101 Uiso 1 1 calc R U . . .
C33 C 1.0082(7) 1.8053(5) 1.1383(4) 0.099(3) Uani 1 1 d . . . . .
H33 H 0.949045 1.809401 1.120147 0.119 Uiso 1 1 calc R U . . .
C34 C 1.0154(6) 1.7851(5) 1.1991(3) 0.085(2) Uani 1 1 d . . . . .
H34 H 0.961941 1.776840 1.222875 0.102 Uiso 1 1 calc R U . . .
C35 C 1.1026(4) 1.7775(3) 1.2233(2) 0.0555(13) Uani 1 1 d D . . . .
C36 C 1.2620(4) 1.6404(3) 1.2182(3) 0.0561(13) Uani 1 1 d . . . . .
H36 H 1.275099 1.665797 1.183604 0.067 Uiso 1 1 calc R U . . .
C37 C 1.2693(5) 1.5759(3) 1.2136(3) 0.0623(15) Uani 1 1 d . . . . .
H37 H 1.287692 1.557753 1.175843 0.075 Uiso 1 1 calc R U . . .
C38 C 1.2507(4) 1.5368(3) 1.2624(2) 0.0498(11) Uani 1 1 d . . . . .
C39 C 1.2259(6) 1.5673(3) 1.3167(3) 0.0744(19) Uani 1 1 d . . . . .
H39 H 1.213675 1.543175 1.352300 0.089 Uiso 1 1 calc R U . . .
C40 C 1.2194(6) 1.6305(3) 1.3186(3) 0.0709(18) Uani 1 1 d . . . . .
H40 H 1.201567 1.649709 1.355921 0.085 Uiso 1 1 calc R U . . .
C41 C 1.2574(4) 1.4667(3) 1.2585(2) 0.0510(12) Uani 1 1 d . . . . .
C42 C 1.2921(4) 1.4374(3) 1.2064(3) 0.0590(13) Uani 1 1 d . . . . .
H42 H 1.312766 1.462288 1.173054 0.071 Uiso 1 1 calc R U . . .
C43 C 1.2966(4) 1.3727(3) 1.2034(3) 0.0598(14) Uani 1 1 d . . . . .
H43 H 1.321148 1.353482 1.167733 0.072 Uiso 1 1 calc R U . . .
C44 C 1.2355(4) 1.3632(3) 1.2992(2) 0.0533(12) Uani 1 1 d . . . . .
H44 H 1.215091 1.337108 1.331780 0.064 Uiso 1 1 calc R U . . .
C45 C 1.2306(4) 1.4277(3) 1.3063(2) 0.0558(13) Uani 1 1 d . . . . .
H45 H 1.209147 1.445422 1.343435 0.067 Uiso 1 1 calc R U . . .
C46 C 1.3910(3) 1.7500(3) 1.5657(2) 0.0500(12) Uani 1 1 d . . . . .
C47 C 1.3069(3) 1.7194(2) 1.5707(2) 0.0401(10) Uani 1 1 d . . . . .
H47 H 1.283057 1.698000 1.536103 0.048 Uiso 1 1 calc R U . . .
C48 C 1.2558(4) 1.7188(2) 1.6248(2) 0.0443(10) Uani 1 1 d . . . . .
H48 H 1.197702 1.698070 1.625789 0.053 Uiso 1 1 calc R U . . .
C49 C 1.2887(4) 1.7481(3) 1.6771(3) 0.0576(14) Uani 1 1 d . . . . .
C50 C 1.3760(4) 1.7759(5) 1.6719(3) 0.094(3) Uani 1 1 d . . . . .
H50 H 1.402428 1.793981 1.707488 0.113 Uiso 1 1 calc R U . . .
C51 C 1.4263(4) 1.7787(5) 1.6181(3) 0.085(3) Uani 1 1 d . . . . .
H51 H 1.484071 1.799901 1.616946 0.102 Uiso 1 1 calc R U . . .
C52 C 1.1848(6) 1.7094(2) 1.8246(3) 0.0637(16) Uani 1 1 d . U . . .
C53 C 1.1070(5) 1.7213(3) 1.7904(3) 0.0641(16) Uani 1 1 d . U . . .
C54 C 1.0197(7) 1.7124(5) 1.8144(4) 0.097(3) Uani 1 1 d . U . . .
H54 H 0.965019 1.723209 1.792892 0.116 Uiso 1 1 calc R U . . .
C55 C 1.0186(11) 1.6862(6) 1.8724(5) 0.139(5) Uani 1 1 d . U . . .
H55 H 0.960071 1.677791 1.890082 0.167 Uiso 1 1 calc R U . . .
C56 C 1.0946(11) 1.6715(5) 1.9062(4) 0.130(5) Uani 1 1 d . U . . .
H56 H 1.088441 1.653602 1.945723 0.156 Uiso 1 1 calc R U . . .
C57 C 1.1779(9) 1.6829(3) 1.8827(4) 0.093(3) Uani 1 1 d . U . . .
H57 H 1.231970 1.673077 1.905310 0.112 Uiso 1 1 calc R U . . .
C58 C 1.5042(3) 1.8170(2) 1.5064(3) 0.0516(12) Uani 1 1 d . . . . .
C59 C 1.4643(4) 1.8754(3) 1.5235(4) 0.073(2) Uani 1 1 d . . . . .
H59 H 1.400624 1.876640 1.533512 0.087 Uiso 1 1 calc R U . . .
C60 C 1.5147(4) 1.9303(3) 1.5261(4) 0.0717(19) Uani 1 1 d . . . . .
H60 H 1.485302 1.968500 1.538011 0.086 Uiso 1 1 calc R U . . .
C61 C 1.6076(4) 1.9309(2) 1.5117(3) 0.0556(13) Uani 1 1 d . . . . .
C62 C 1.6430(3) 1.8756(2) 1.4871(2) 0.0428(10) Uani 1 1 d . . . . .
H62 H 1.703843 1.875804 1.471036 0.051 Uiso 1 1 calc R U . . .
C63 C 1.5923(3) 1.8201(2) 1.4851(2) 0.0405(9) Uani 1 1 d . . . . .
H63 H 1.619802 1.783200 1.468462 0.049 Uiso 1 1 calc R U . . .
C71 C 1.7926(10) 2.0458(5) 1.4787(7) 0.055(4) Uani 0.49(2) 1 d DG U P C 1
C70 C 1.8783(10) 2.0679(5) 1.4599(6) 0.061(4) Uani 0.49(2) 1 d G U P C 1
H70 H 1.929127 2.039694 1.457330 0.073 Uiso 0.49(2) 1 calc R U P C 1
C73 C 1.8896(11) 2.1311(6) 1.4447(5) 0.074(5) Uani 0.49(2) 1 d G U P C 1
H73 H 1.948122 2.146210 1.431828 0.089 Uiso 0.49(2) 1 calc R U P C 1
C75 C 1.8152(13) 2.1724(5) 1.4484(6) 0.079(6) Uani 0.49(2) 1 d G U P C 1
H75 H 1.822922 2.215618 1.438087 0.095 Uiso 0.49(2) 1 calc R U P C 1
C74 C 1.7296(11) 2.1503(5) 1.4673(6) 0.070(4) Uani 0.49(2) 1 d G U P C 1
H74 H 1.678725 2.178510 1.469847 0.084 Uiso 0.49(2) 1 calc R U P C 1
C72 C 1.7183(9) 2.0871(6) 1.4825(6) 0.052(3) Uani 0.49(2) 1 d DG U P C 1
B1 B 1.6616(5) 1.5170(3) 1.4847(3) 0.0561(14) Uani 1 1 d . . . . .
B2 B 1.2247(5) 1.7474(3) 1.2785(3) 0.0500(13) Uani 1 1 d D . . . .
B3 B 1.2274(5) 1.7566(3) 1.7375(3) 0.0520(14) Uani 1 1 d . . . . .
B4 B 1.6691(5) 1.9915(3) 1.5224(4) 0.0593(16) Uani 1 1 d D . . . .
C78A C 1.4958(11) 1.9377(9) 1.2677(7) 0.090(5) Uani 0.508(14) 1 d DG U P B 2
C76A C 1.4939(12) 2.0033(9) 1.2686(7) 0.093(6) Uani 0.508(14) 1 d DG U P B 2
C77A C 1.4762(11) 2.0352(7) 1.3228(9) 0.092(5) Uani 0.508(14) 1 d G U P B 2
H77A H 1.474915 2.080015 1.323371 0.110 Uiso 0.508(14) 1 calc R U P B 2
C81A C 1.4604(11) 2.0014(9) 1.3761(7) 0.108(6) Uani 0.508(14) 1 d G U P B 2
H81A H 1.448272 2.023123 1.413139 0.129 Uiso 0.508(14) 1 calc R U P B 2
C80A C 1.4623(12) 1.9357(9) 1.3752(8) 0.112(6) Uani 0.508(14) 1 d G U P B 2
H80A H 1.451475 1.912644 1.411694 0.135 Uiso 0.508(14) 1 calc R U P B 2
C79A C 1.4800(12) 1.9039(7) 1.3211(9) 0.102(6) Uani 0.508(14) 1 d G U P B 2
H79A H 1.481322 1.859058 1.320480 0.123 Uiso 0.508(14) 1 calc R U P B 2
Cl4A Cl 1.5192(6) 1.8968(5) 1.2048(6) 0.174(5) Uani 0.508(14) 1 d D U P B 2
Cl3A Cl 1.5145(7) 2.0444(6) 1.2060(6) 0.155(5) Uani 0.508(14) 1 d D U P B 2
Cl1A Cl 1.4816(10) 1.5607(13) 1.3121(9) 0.213(10) Uani 0.295(11) 1 d D U P A 2
C66A C 1.4995(17) 1.5109(12) 1.2508(10) 0.084(7) Uani 0.295(11) 1 d DG U P A 2
C65A C 1.5003(16) 1.4456(13) 1.2578(8) 0.092(7) Uani 0.295(11) 1 d DG U P A 2
C69A C 1.5127(16) 1.4069(9) 1.2073(11) 0.079(6) Uani 0.295(11) 1 d G U P A 2
H69A H 1.513265 1.362329 1.212013 0.095 Uiso 0.295(11) 1 calc R U P A 2
C67A C 1.5244(18) 1.4335(11) 1.1498(9) 0.092(6) Uani 0.295(11) 1 d G U P A 2
H67A H 1.532871 1.406987 1.115270 0.110 Uiso 0.295(11) 1 calc R U P A 2
C64A C 1.524(2) 1.4987(12) 1.1429(9) 0.084(7) Uani 0.295(11) 1 d G U P A 2
H64A H 1.531566 1.516829 1.103580 0.101 Uiso 0.295(11) 1 calc R U P A 2
C68A C 1.511(2) 1.5374(9) 1.1934(13) 0.094(8) Uani 0.295(11) 1 d G U P A 2
H68A H 1.510658 1.582013 1.188633 0.112 Uiso 0.295(11) 1 calc R U P A 2
Cl2A Cl 1.4745(8) 1.4153(15) 1.3277(8) 0.227(10) Uani 0.295(11) 1 d D U P A 2
C0AA C 1.7622(11) 2.0525(4) 1.4786(8) 0.062(4) Uani 0.51(2) 1 d DG U P C 2
C1AA C 1.8393(11) 2.0828(5) 1.4550(7) 0.075(4) Uani 0.51(2) 1 d G U P C 2
H1AA H 1.893945 2.059503 1.446949 0.090 Uiso 0.51(2) 1 calc R U P C 2
C2AA C 1.8365(14) 2.1473(5) 1.4431(6) 0.077(5) Uani 0.51(2) 1 d G U P C 2
H2AA H 1.889197 2.168000 1.426916 0.092 Uiso 0.51(2) 1 calc R U P C 2
C3AA C 1.7566(16) 2.1814(4) 1.4548(6) 0.080(5) Uani 0.51(2) 1 d G U P C 2
H3AA H 1.754631 2.225436 1.446694 0.097 Uiso 0.51(2) 1 calc R U P C 2
C4AA C 1.6794(13) 2.1511(6) 1.4785(7) 0.078(5) Uani 0.51(2) 1 d G U P C 2
H4AA H 1.624814 2.174375 1.486507 0.094 Uiso 0.51(2) 1 calc R U P C 2
C5AA C 1.6823(10) 2.0866(6) 1.4904(8) 0.066(4) Uani 0.51(2) 1 d DG U P C 2
O0AA O 1.6154(11) 2.0483(8) 1.5149(9) 0.064(4) Uani 0.51(2) 1 d D U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 9 -5 0.2362
3 13 2 0.1846
8 -3 6 0.1934
4 -12 3 0.2492
-1 -14 0 0.2775
-9 -1 -6 0.2112
2 12 6 0.2201
1 12 -7 0.2378
-1 1 -14 0.1574
-1 -12 7 0.2601
-1 -8 11 0.2428
-9 -3 -1 0.2002
-6 11 0 0.2416
-6 10 5 0.2265
-9 -3 5 0.2055
9 1 -5 0.1399
-3 11 8 0.2245
-5 7 10 0.2405
-7 -2 10 0.2211
-6 -7 8 0.2230
3 -11 -8 0.2455
7 3 -10 0.1313
2 6 13 0.2451
0 -4 14 0.2369
-2 -11 -8 0.2929
6 1 11 0.2329
6 -3 11 0.2131
5 -7 10 0.2304
9 0 -4 0.1373
4 -12 -3 0.2501
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_3
C69 C65 C66 120.0 .
C69 C65 Cl2 120.0(5) .
C66 C65 Cl2 120.0(5) .
C67 C69 C65 120.0 .
C67 C69 H69 120.0 .
C65 C69 H69 120.0 .
C69 C67 C64 120.0 .
C69 C67 H67 120.0 .
C64 C67 H67 120.0 .
C67 C64 C68 120.0 .
C67 C64 H64 120.0 .
C68 C64 H64 120.0 .
C66 C68 C64 120.0 .
C66 C68 H68 120.0 .
C64 C68 H68 120.0 .
C68 C66 C65 120.0 .
C68 C66 Cl1 118.9(5) .
C65 C66 Cl1 121.1(5) .
C76 C78 C79 120.0 .
C76 C78 Cl4 123.5(7) .
C79 C78 Cl4 116.5(7) .
C78 C76 C77 120.0 .
C78 C76 Cl3 119.3(7) .
C77 C76 Cl3 120.7(7) .
C81 C77 C76 120.0 .
C81 C77 H77 120.0 .
C76 C77 H77 120.0 .
C77 C81 C80 120.0 .
C77 C81 H81 120.0 .
C80 C81 H81 120.0 .
C79 C80 C81 120.0 .
C79 C80 H80 120.0 .
C81 C80 H80 120.0 .
C80 C79 C78 120.0 .
C80 C79 H79 120.0 .
C78 C79 H79 120.0 .
C8 O1 B1 103.3(5) .
C13 O2 B1 103.5(5) .
C30 O3 B2 105.4(4) .
C35 O4 B2 104.5(4) .
C53 O5 B3 104.5(5) .
C52 O6 B3 105.0(5) .
C71 O7 B4 113.4(8) .
C0AA O7 B4 95.2(8) .
C72 O8 B4 108.3(11) .
C14 N1 C18 117.6(5) .
C14 N1 B1 119.8(4) .
C18 N1 B1 122.6(5) .
C22 N2 C21 118.4(5) .
C22 N2 B4 119.3(4) 4_844
C21 N2 B4 122.3(5) 4_844
C36 N3 C40 117.2(5) .
C36 N3 B2 123.7(5) .
C40 N3 B2 119.1(4) .
C44 N4 C43 118.5(5) .
C44 N4 B3 124.8(5) 4_744
C43 N4 B3 116.7(4) 4_744
C46 C1 C24 115.2(3) .
C46 C1 C58 110.3(4) .
C24 C1 C58 103.8(5) .
C46 C1 C2 103.9(5) .
C24 C1 C2 109.8(4) .
C58 C1 C2 114.2(3) .
C7 C2 C3 118.4(5) .
C7 C2 C1 118.8(5) .
C3 C2 C1 122.8(4) .
C4 C3 C2 120.8(4) .
C4 C3 H3 119.6 .
C2 C3 H3 119.6 .
C5 C4 C3 122.1(5) .
C5 C4 H4 118.9 .
C3 C4 H4 118.9 .
C4 C5 C6 116.0(5) .
C4 C5 B1 122.8(5) .
C6 C5 B1 121.0(5) .
C7 C6 C5 122.8(5) .
C7 C6 H6 118.6 .
C5 C6 H6 118.6 .
C6 C7 C2 119.8(6) .
C6 C7 H7 120.1 .
C2 C7 H7 120.1 .
C9 C8 O1 126.7(7) .
C9 C8 C13 124.4(6) .
O1 C8 C13 108.8(6) .
C8 C9 C10 115.0(8) .
C8 C9 H9 122.5 .
C10 C9 H9 122.5 .
C11 C10 C9 119.7(8) .
C11 C10 H10 120.1 .
C9 C10 H10 120.1 .
C12 C11 C10 124.3(7) .
C12 C11 H11 117.8 .
C10 C11 H11 117.8 .
C11 C12 C13 117.4(8) .
C11 C12 H12 121.3 .
C13 C12 H12 121.3 .
O2 C13 C8 113.8(5) .
O2 C13 C12 127.1(7) .
C8 C13 C12 119.0(7) .
N1 C14 C15 123.1(5) .
N1 C14 H14 118.5 .
C15 C14 H14 118.5 .
C14 C15 C16 120.4(6) .
C14 C15 H15 119.8 .
C16 C15 H15 119.8 .
C17 C16 C15 115.7(6) .
C17 C16 C19 122.1(4) .
C15 C16 C19 122.2(5) .
C18 C17 C16 121.2(5) .
C18 C17 H17 119.4 .
C16 C17 H17 119.4 .
N1 C18 C17 122.0(5) .
N1 C18 H18 119.0 .
C17 C18 H18 119.0 .
C23 C19 C20 116.2(5) .
C23 C19 C16 121.5(5) .
C20 C19 C16 122.3(4) .
C21 C20 C19 120.4(5) .
C21 C20 H20 119.8 .
C19 C20 H20 119.8 .
N2 C21 C20 122.3(5) .
N2 C21 H21 118.8 .
C20 C21 H21 118.8 .
N2 C22 C23 122.9(5) .
N2 C22 H22 118.6 .
C23 C22 H22 118.6 .
C22 C23 C19 119.7(6) .
C22 C23 H23 120.1 .
C19 C23 H23 120.1 .
C29 C24 C25 116.2(5) .
C29 C24 C1 124.4(4) .
C25 C24 C1 119.2(5) .
C26 C25 C24 121.4(5) .
C26 C25 H25 119.3 .
C24 C25 H25 119.3 .
C25 C26 C27 121.9(5) .
C25 C26 H26 119.1 .
C27 C26 H26 119.1 .
C26 C27 C28 115.9(5) .
C26 C27 B2 118.9(5) .
C28 C27 B2 124.9(5) .
C27 C28 C29 122.5(5) .
C27 C28 H28 118.8 .
C29 C28 H28 118.8 .
C24 C29 C28 120.7(4) .
C24 C29 H29 119.6 .
C28 C29 H29 119.6 .
O3 C30 C35 110.4(5) .
O3 C30 C31 128.4(6) .
C35 C30 C31 121.2(6) .
C30 C31 C32 117.7(6) .
C30 C31 H31 121.1 .
C32 C31 H31 121.1 .
C33 C32 C31 121.0(6) .
C33 C32 H32 119.5 .
C31 C32 H32 119.5 .
C32 C33 C34 120.9(9) .
C32 C33 H33 119.5 .
C34 C33 H33 119.5 .
C35 C34 C33 117.9(7) .
C35 C34 H34 121.0 .
C33 C34 H34 121.0 .
O4 C35 C30 111.2(5) .
O4 C35 C34 127.7(5) .
C30 C35 C34 121.1(5) .
N3 C36 C37 121.6(6) .
N3 C36 H36 119.2 .
C37 C36 H36 119.2 .
C36 C37 C38 121.5(5) .
C36 C37 H37 119.2 .
C38 C37 H37 119.2 .
C37 C38 C39 115.7(6) .
C37 C38 C41 122.6(4) .
C39 C38 C41 121.7(5) .
C40 C39 C38 120.3(6) .
C40 C39 H39 119.9 .
C38 C39 H39 119.9 .
C39 C40 N3 123.7(6) .
C39 C40 H40 118.1 .
N3 C40 H40 118.1 .
C45 C41 C42 117.1(6) .
C45 C41 C38 122.0(4) .
C42 C41 C38 120.9(5) .
C43 C42 C41 120.0(6) .
C43 C42 H42 120.0 .
C41 C42 H42 120.0 .
N4 C43 C42 122.0(5) .
N4 C43 H43 119.0 .
C42 C43 H43 119.0 .
N4 C44 C45 123.0(6) .
N4 C44 H44 118.5 .
C45 C44 H44 118.5 .
C44 C45 C41 119.4(5) .
C44 C45 H45 120.3 .
C41 C45 H45 120.3 .
C47 C46 C51 117.5(5) .
C47 C46 C1 123.9(4) .
C51 C46 C1 118.6(5) .
C46 C47 C48 122.6(4) .
C46 C47 H47 118.7 .
C48 C47 H47 118.7 .
C49 C48 C47 120.9(5) .
C49 C48 H48 119.5 .
C47 C48 H48 119.5 .
C48 C49 C50 115.5(5) .
C48 C49 B3 122.7(6) .
C50 C49 B3 121.4(5) .
C51 C50 C49 124.3(6) .
C51 C50 H50 117.9 .
C49 C50 H50 117.9 .
C50 C51 C46 119.1(6) .
C50 C51 H51 120.5 .
C46 C51 H51 120.5 .
O6 C52 C53 110.4(5) .
O6 C52 C57 128.8(8) .
C53 C52 C57 120.8(8) .
O5 C53 C52 111.0(6) .
O5 C53 C54 127.8(7) .
C52 C53 C54 121.2(6) .
C53 C54 C55 114.4(11) .
C53 C54 H54 122.8 .
C55 C54 H54 122.8 .
C56 C55 C54 125.5(11) .
C56 C55 H55 117.3 .
C54 C55 H55 117.3 .
C57 C56 C55 118.7(8) .
C57 C56 H56 120.6 .
C55 C56 H56 120.6 .
C56 C57 C52 119.3(10) .
C56 C57 H57 120.4 .
C52 C57 H57 120.4 .
C63 C58 C59 115.6(5) .
C63 C58 C1 123.9(4) .
C59 C58 C1 120.2(4) .
C60 C59 C58 122.2(5) .
C60 C59 H59 118.9 .
C58 C59 H59 118.9 .
C59 C60 C61 121.0(5) .
C59 C60 H60 119.5 .
C61 C60 H60 119.5 .
C60 C61 C62 116.2(5) .
C60 C61 B4 121.4(5) .
C62 C61 B4 122.3(5) .
C61 C62 C63 122.1(5) .
C61 C62 H62 119.0 .
C63 C62 H62 119.0 .
C58 C63 C62 121.8(4) .
C58 C63 H63 119.1 .
C62 C63 H63 119.1 .
O7 C71 C70 133.9(8) .
O7 C71 C72 106.1(8) .
C70 C71 C72 120.0 .
C73 C70 C71 120.0 .
C73 C70 H70 120.0 .
C71 C70 H70 120.0 .
C70 C73 C75 120.0 .
C70 C73 H73 120.0 .
C75 C73 H73 120.0 .
C73 C75 C74 120.0 .
C73 C75 H75 120.0 .
C74 C75 H75 120.0 .
C75 C74 C72 120.0 .
C75 C74 H74 120.0 .
C72 C74 H74 120.0 .
O8 C72 C74 129.1(9) .
O8 C72 C71 110.8(9) .
C74 C72 C71 120.0 .
O2 B1 O1 108.2(5) .
O2 B1 C5 114.6(5) .
O1 B1 C5 116.4(5) .
O2 B1 N1 102.8(4) .
O1 B1 N1 104.6(4) .
C5 B1 N1 108.9(5) .
O4 B2 O3 106.6(5) .
O4 B2 C27 116.9(4) .
O3 B2 C27 116.3(4) .
O4 B2 N3 105.1(4) .
O3 B2 N3 107.1(4) .
C27 B2 N3 103.8(5) .
O5 B3 O6 106.9(5) .
O5 B3 C49 118.2(5) .
O6 B3 C49 116.6(5) .
O5 B3 N4 104.3(4) 4_755
O6 B3 N4 107.3(4) 4_755
C49 B3 N4 102.1(5) 4_755
O0AA B4 O7 117.9(9) .
O7 B4 O8 97.2(8) .
O0AA B4 C61 110.9(8) .
O7 B4 C61 114.9(5) .
O8 B4 C61 122.5(8) .
O7 B4 N2 105.1(5) 4_855
O8 B4 N2 108.8(7) 4_855
C61 B4 N2 107.0(5) 4_855
C76A C78A C79A 120.0 .
C76A C78A Cl4A 122.4(13) .
C79A C78A Cl4A 117.6(13) .
C77A C76A C78A 120.0 .
C77A C76A Cl3A 119.2(12) .
C78A C76A Cl3A 120.8(12) .
C76A C77A C81A 120.0 .
C76A C77A H77A 120.0 .
C81A C77A H77A 120.0 .
C80A C81A C77A 120.0 .
C80A C81A H81A 120.0 .
C77A C81A H81A 120.0 .
C79A C80A C81A 120.0 .
C79A C80A H80A 120.0 .
C81A C80A H80A 120.0 .
C80A C79A C78A 120.0 .
C80A C79A H79A 120.0 .
C78A C79A H79A 120.0 .
C65A C66A C68A 120.0 .
C65A C66A Cl1A 121.5(19) .
C68A C66A Cl1A 118.5(19) .
C69A C65A C66A 120.0 .
C69A C65A Cl2A 121.5(19) .
C66A C65A Cl2A 118.2(19) .
C65A C69A C67A 120.0 .
C65A C69A H69A 120.0 .
C67A C69A H69A 120.0 .
C64A C67A C69A 120.0 .
C64A C67A H67A 120.0 .
C69A C67A H67A 120.0 .
C67A C64A C68A 120.0 .
C67A C64A H64A 120.0 .
C68A C64A H64A 120.0 .
C64A C68A C66A 120.0 .
C64A C68A H68A 120.0 .
C66A C68A H68A 120.0 .
O7 C0AA C1AA 123.8(9) .
O7 C0AA C5AA 116.2(9) .
C1AA C0AA C5AA 120.0 .
C2AA C1AA C0AA 120.0 .
C2AA C1AA H1AA 120.0 .
C0AA C1AA H1AA 120.0 .
C1AA C2AA C3AA 120.0 .
C1AA C2AA H2AA 120.0 .
C3AA C2AA H2AA 120.0 .
C4AA C3AA C2AA 120.0 .
C4AA C3AA H3AA 120.0 .
C2AA C3AA H3AA 120.0 .
C3AA C4AA C5AA 120.0 .
C3AA C4AA H4AA 120.0 .
C5AA C4AA H4AA 120.0 .
O0AA C5AA C4AA 129.2(11) .
O0AA C5AA C0AA 110.7(11) .
C4AA C5AA C0AA 120.0 .
C5AA O0AA B4 99.0(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C66 1.737(6) .
Cl2 C65 1.725(7) .
C65 C69 1.3900 .
C65 C66 1.3900 .
C69 C67 1.3900 .
C69 H69 0.9500 .
C67 C64 1.3900 .
C67 H67 0.9500 .
C64 C68 1.3900 .
C64 H64 0.9500 .
C68 C66 1.3900 .
C68 H68 0.9500 .
Cl3 C76 1.726(9) .
Cl4 C78 1.692(9) .
C78 C76 1.3900 .
C78 C79 1.3900 .
C76 C77 1.3900 .
C77 C81 1.3900 .
C77 H77 0.9500 .
C81 C80 1.3900 .
C81 H81 0.9500 .
C80 C79 1.3900 .
C80 H80 0.9500 .
C79 H79 0.9500 .
O1 C8 1.385(7) .
O1 B1 1.480(9) .
O2 C13 1.327(9) .
O2 B1 1.466(8) .
O3 C30 1.355(8) .
O3 B2 1.474(7) .
O4 C35 1.374(6) .
O4 B2 1.456(8) .
O5 C53 1.366(7) .
O5 B3 1.447(8) .
O6 C52 1.357(9) .
O6 B3 1.467(8) .
O7 C71 1.332(8) .
O7 C0AA 1.384(9) .
O7 B4 1.461(9) .
O8 C72 1.339(14) .
O8 B4 1.519(13) .
N1 C14 1.314(8) .
N1 C18 1.348(7) .
N1 B1 1.677(9) .
N2 C22 1.322(8) .
N2 C21 1.331(7) .
N2 B4 1.694(9) 4_844
N3 C36 1.339(7) .
N3 C40 1.349(8) .
N3 B2 1.692(8) .
N4 C44 1.327(7) .
N4 C43 1.338(8) .
N4 B3 1.700(8) 4_744
C1 C46 1.536(8) .
C1 C24 1.547(8) .
C1 C58 1.548(8) .
C1 C2 1.551(7) .
C2 C7 1.394(7) .
C2 C3 1.402(7) .
C3 C4 1.389(7) .
C3 H3 0.9500 .
C4 C5 1.384(7) .
C4 H4 0.9500 .
C5 C6 1.421(9) .
C5 B1 1.585(8) .
C6 C7 1.380(9) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.357(11) .
C8 C13 1.401(10) .
C9 C10 1.453(11) .
C9 H9 0.9500 .
C10 C11 1.366(14) .
C10 H10 0.9500 .
C11 C12 1.352(13) .
C11 H11 0.9500 .
C12 C13 1.402(9) .
C12 H12 0.9500 .
C14 C15 1.381(10) .
C14 H14 0.9500 .
C15 C16 1.390(8) .
C15 H15 0.9500 .
C16 C17 1.375(8) .
C16 C19 1.479(7) .
C17 C18 1.374(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C23 1.391(7) .
C19 C20 1.396(8) .
C20 C21 1.379(9) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.387(10) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C29 1.353(7) .
C24 C25 1.412(8) .
C25 C26 1.368(10) .
C25 H25 0.9500 .
C26 C27 1.373(9) .
C26 H26 0.9500 .
C27 C28 1.380(7) .
C27 B2 1.586(7) .
C28 C29 1.398(7) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C35 1.379(8) .
C30 C31 1.379(9) .
C31 C32 1.408(12) .
C31 H31 0.9500 .
C32 C33 1.359(13) .
C32 H32 0.9500 .
C33 C34 1.405(10) .
C33 H33 0.9500 .
C34 C35 1.381(10) .
C34 H34 0.9500 .
C36 C37 1.374(9) .
C36 H36 0.9500 .
C37 C38 1.381(9) .
C37 H37 0.9500 .
C38 C39 1.401(8) .
C38 C41 1.491(7) .
C39 C40 1.343(10) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C45 1.389(9) .
C41 C42 1.392(7) .
C42 C43 1.375(9) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.376(9) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.385(8) .
C46 C51 1.397(7) .
C47 C48 1.399(7) .
C47 H47 0.9500 .
C48 C49 1.388(7) .
C48 H48 0.9500 .
C49 C50 1.400(11) .
C49 B3 1.604(9) .
C50 C51 1.389(10) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.378(10) .
C52 C57 1.397(10) .
C53 C54 1.384(11) .
C54 C55 1.389(14) .
C54 H54 0.9500 .
C55 C56 1.36(2) .
C55 H55 0.9500 .
C56 C57 1.335(17) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C63 1.361(7) .
C58 C59 1.416(7) .
C59 C60 1.375(9) .
C59 H59 0.9500 .
C60 C61 1.384(8) .
C60 H60 0.9500 .
C61 C62 1.387(7) .
C61 B4 1.580(8) .
C62 C63 1.388(7) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C71 C70 1.3900 .
C71 C72 1.3900 .
C70 C73 1.3900 .
C70 H70 0.9500 .
C73 C75 1.3900 .
C73 H73 0.9500 .
C75 C74 1.3900 .
C75 H75 0.9500 .
C74 C72 1.3900 .
C74 H74 0.9500 .
B4 O0AA 1.442(16) .
C78A C76A 1.3900 .
C78A C79A 1.3900 .
C78A Cl4A 1.664(13) .
C76A C77A 1.3900 .
C76A Cl3A 1.653(15) .
C77A C81A 1.3900 .
C77A H77A 0.9500 .
C81A C80A 1.3900 .
C81A H81A 0.9500 .
C80A C79A 1.3900 .
C80A H80A 0.9500 .
C79A H79A 0.9500 .
Cl1A C66A 1.726(17) .
C66A C65A 1.3900 .
C66A C68A 1.3900 .
C65A C69A 1.3900 .
C65A Cl2A 1.70(2) .
C69A C67A 1.3900 .
C69A H69A 0.9500 .
C67A C64A 1.3900 .
C67A H67A 0.9500 .
C64A C68A 1.3900 .
C64A H64A 0.9500 .
C68A H68A 0.9500 .
C0AA C1AA 1.3900 .
C0AA C5AA 1.3900 .
C1AA C2AA 1.3900 .
C1AA H1AA 0.9500 .
C2AA C3AA 1.3900 .
C2AA H2AA 0.9500 .
C3AA C4AA 1.3900 .
C3AA H3AA 0.9500 .
C4AA C5AA 1.3900 .
C4AA H4AA 0.9500 .
C5AA O0AA 1.374(16) .
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
C66 C65 C69 C67 0.0 . .
Cl2 C65 C69 C67 177.8(6) . .
C65 C69 C67 C64 0.0 . .
C69 C67 C64 C68 0.0 . .
C67 C64 C68 C66 0.0 . .
C64 C68 C66 C65 0.0 . .
C64 C68 C66 Cl1 -178.6(6) . .
C69 C65 C66 C68 0.0 . .
Cl2 C65 C66 C68 -177.8(6) . .
C69 C65 C66 Cl1 178.5(6) . .
Cl2 C65 C66 Cl1 0.8(6) . .
C79 C78 C76 C77 0.0 . .
Cl4 C78 C76 C77 179.5(10) . .
C79 C78 C76 Cl3 178.9(10) . .
Cl4 C78 C76 Cl3 -1.7(9) . .
C78 C76 C77 C81 0.0 . .
Cl3 C76 C77 C81 -178.9(10) . .
C76 C77 C81 C80 0.0 . .
C77 C81 C80 C79 0.0 . .
C81 C80 C79 C78 0.0 . .
C76 C78 C79 C80 0.0 . .
Cl4 C78 C79 C80 -179.5(9) . .
C46 C1 C2 C7 98.7(7) . .
C24 C1 C2 C7 -25.0(8) . .
C58 C1 C2 C7 -141.1(6) . .
C46 C1 C2 C3 -80.2(6) . .
C24 C1 C2 C3 156.0(5) . .
C58 C1 C2 C3 39.9(8) . .
C7 C2 C3 C4 1.8(9) . .
C1 C2 C3 C4 -179.2(5) . .
C2 C3 C4 C5 -0.8(8) . .
C3 C4 C5 C6 0.6(8) . .
C3 C4 C5 B1 176.4(5) . .
C4 C5 C6 C7 -1.7(12) . .
B1 C5 C6 C7 -177.5(8) . .
C5 C6 C7 C2 2.8(14) . .
C3 C2 C7 C6 -2.8(12) . .
C1 C2 C7 C6 178.2(7) . .
B1 O1 C8 C9 171.3(7) . .
B1 O1 C8 C13 -10.5(6) . .
O1 C8 C9 C10 -179.7(6) . .
C13 C8 C9 C10 2.5(10) . .
C8 C9 C10 C11 -0.9(10) . .
C9 C10 C11 C12 -0.2(12) . .
C10 C11 C12 C13 -0.3(11) . .
B1 O2 C13 C8 7.7(7) . .
B1 O2 C13 C12 -168.8(6) . .
C9 C8 C13 O2 -179.9(6) . .
O1 C8 C13 O2 1.9(7) . .
C9 C8 C13 C12 -3.1(9) . .
O1 C8 C13 C12 178.8(5) . .
C11 C12 C13 O2 178.1(6) . .
C11 C12 C13 C8 1.8(9) . .
C18 N1 C14 C15 0.8(11) . .
B1 N1 C14 C15 -179.3(7) . .
N1 C14 C15 C16 -0.9(13) . .
C14 C15 C16 C17 -0.7(10) . .
C14 C15 C16 C19 178.1(7) . .
C15 C16 C17 C18 2.4(9) . .
C19 C16 C17 C18 -176.4(5) . .
C14 N1 C18 C17 0.9(9) . .
B1 N1 C18 C17 -178.9(5) . .
C16 C17 C18 N1 -2.7(9) . .
C17 C16 C19 C23 -4.1(7) . .
C15 C16 C19 C23 177.2(7) . .
C17 C16 C19 C20 176.2(6) . .
C15 C16 C19 C20 -2.5(8) . .
C23 C19 C20 C21 -0.2(8) . .
C16 C19 C20 C21 179.6(5) . .
C22 N2 C21 C20 -1.1(8) . .
B4 N2 C21 C20 175.8(5) 4_844 .
C19 C20 C21 N2 2.3(8) . .
C21 N2 C22 C23 -2.3(10) . .
B4 N2 C22 C23 -179.3(7) 4_844 .
N2 C22 C23 C19 4.4(12) . .
C20 C19 C23 C22 -3.0(9) . .
C16 C19 C23 C22 177.3(6) . .
C46 C1 C24 C29 17.7(8) . .
C58 C1 C24 C29 -103.0(6) . .
C2 C1 C24 C29 134.6(5) . .
C46 C1 C24 C25 -167.3(6) . .
C58 C1 C24 C25 72.0(7) . .
C2 C1 C24 C25 -50.5(7) . .
C29 C24 C25 C26 -13.1(12) . .
C1 C24 C25 C26 171.5(8) . .
C24 C25 C26 C27 5.4(15) . .
C25 C26 C27 C28 4.8(13) . .
C25 C26 C27 B2 -169.0(8) . .
C26 C27 C28 C29 -7.4(9) . .
B2 C27 C28 C29 166.0(5) . .
C25 C24 C29 C28 10.5(8) . .
C1 C24 C29 C28 -174.4(5) . .
C27 C28 C29 C24 -0.4(7) . .
B2 O3 C30 C35 7.5(6) . .
B2 O3 C30 C31 -173.6(5) . .
O3 C30 C31 C32 178.7(6) . .
C35 C30 C31 C32 -2.5(9) . .
C30 C31 C32 C33 -0.2(11) . .
C31 C32 C33 C34 2.6(15) . .
C32 C33 C34 C35 -2.4(15) . .
B2 O4 C35 C30 -9.7(6) . .
B2 O4 C35 C34 170.0(7) . .
O3 C30 C35 O4 1.4(6) . .
C31 C30 C35 O4 -177.6(5) . .
O3 C30 C35 C34 -178.3(6) . .
C31 C30 C35 C34 2.7(9) . .
C33 C34 C35 O4 -179.9(8) . .
C33 C34 C35 C30 -0.3(12) . .
C40 N3 C36 C37 0.4(9) . .
B2 N3 C36 C37 -178.8(5) . .
N3 C36 C37 C38 0.3(10) . .
C36 C37 C38 C39 -1.3(9) . .
C36 C37 C38 C41 179.5(5) . .
C37 C38 C39 C40 1.5(11) . .
C41 C38 C39 C40 -179.2(7) . .
C38 C39 C40 N3 -0.9(13) . .
C36 N3 C40 C39 -0.1(11) . .
B2 N3 C40 C39 179.2(7) . .
C37 C38 C41 C45 -174.2(6) . .
C39 C38 C41 C45 6.6(8) . .
C37 C38 C41 C42 6.6(8) . .
C39 C38 C41 C42 -172.6(7) . .
C45 C41 C42 C43 1.6(9) . .
C38 C41 C42 C43 -179.1(6) . .
C44 N4 C43 C42 -1.7(9) . .
B3 N4 C43 C42 177.2(6) 4_744 .
C41 C42 C43 N4 0.7(10) . .
C43 N4 C44 C45 0.3(8) . .
B3 N4 C44 C45 -178.5(5) 4_744 .
N4 C44 C45 C41 2.0(9) . .
C42 C41 C45 C44 -2.9(8) . .
C38 C41 C45 C44 177.8(5) . .
C24 C1 C46 C47 34.3(8) . .
C58 C1 C46 C47 151.3(5) . .
C2 C1 C46 C47 -85.9(5) . .
C24 C1 C46 C51 -143.4(6) . .
C58 C1 C46 C51 -26.3(8) . .
C2 C1 C46 C51 96.5(7) . .
C51 C46 C47 C48 2.8(8) . .
C1 C46 C47 C48 -174.9(5) . .
C46 C47 C48 C49 -1.6(7) . .
C47 C48 C49 C50 -1.8(9) . .
C47 C48 C49 B3 171.8(5) . .
C48 C49 C50 C51 4.0(13) . .
B3 C49 C50 C51 -169.7(9) . .
C49 C50 C51 C46 -2.9(15) . .
C47 C46 C51 C50 -0.6(12) . .
C1 C46 C51 C50 177.2(8) . .
B3 O6 C52 C53 6.2(6) . .
B3 O6 C52 C57 -174.9(6) . .
B3 O5 C53 C52 -11.2(6) . .
B3 O5 C53 C54 167.5(7) . .
O6 C52 C53 O5 3.2(7) . .
C57 C52 C53 O5 -175.8(5) . .
O6 C52 C53 C54 -175.6(7) . .
C57 C52 C53 C54 5.4(10) . .
O5 C53 C54 C55 176.5(8) . .
C52 C53 C54 C55 -4.9(12) . .
C53 C54 C55 C56 2.2(18) . .
C54 C55 C56 C57 0.1(19) . .
C55 C56 C57 C52 0.1(14) . .
O6 C52 C57 C56 178.4(7) . .
C53 C52 C57 C56 -2.8(10) . .
C46 C1 C58 C63 138.5(5) . .
C24 C1 C58 C63 -97.5(6) . .
C2 C1 C58 C63 22.0(9) . .
C46 C1 C58 C59 -48.6(8) . .
C24 C1 C58 C59 75.3(7) . .
C2 C1 C58 C59 -165.1(6) . .
C63 C58 C59 C60 -8.2(11) . .
C1 C58 C59 C60 178.4(7) . .
C58 C59 C60 C61 0.3(13) . .
C59 C60 C61 C62 8.3(11) . .
C59 C60 C61 B4 -172.2(7) . .
C60 C61 C62 C63 -9.1(9) . .
B4 C61 C62 C63 171.4(6) . .
C59 C58 C63 C62 7.4(8) . .
C1 C58 C63 C62 -179.4(5) . .
C61 C62 C63 C58 1.1(8) . .
B4 O7 C71 C70 168.7(9) . .
B4 O7 C71 C72 -13.3(9) . .
O7 C71 C70 C73 177.8(15) . .
C72 C71 C70 C73 0.0 . .
C71 C70 C73 C75 0.0 . .
C70 C73 C75 C74 0.0 . .
C73 C75 C74 C72 0.0 . .
B4 O8 C72 C74 -169.2(9) . .
B4 O8 C72 C71 13.4(12) . .
C75 C74 C72 O8 -177.2(15) . .
C75 C74 C72 C71 0.0 . .
O7 C71 C72 O8 -0.7(10) . .
C70 C71 C72 O8 177.6(12) . .
O7 C71 C72 C74 -178.3(11) . .
C70 C71 C72 C74 0.0 . .
C13 O2 B1 O1 -14.1(6) . .
C13 O2 B1 C5 -145.8(6) . .
C13 O2 B1 N1 96.2(5) . .
C8 O1 B1 O2 15.2(6) . .
C8 O1 B1 C5 145.9(5) . .
C8 O1 B1 N1 -93.9(5) . .
C4 C5 B1 O2 129.7(6) . .
C6 C5 B1 O2 -54.8(9) . .
C4 C5 B1 O1 2.0(9) . .
C6 C5 B1 O1 177.6(6) . .
C4 C5 B1 N1 -115.8(6) . .
C6 C5 B1 N1 59.7(8) . .
C14 N1 B1 O2 167.3(6) . .
C18 N1 B1 O2 -12.8(7) . .
C14 N1 B1 O1 -79.7(7) . .
C18 N1 B1 O1 100.2(5) . .
C14 N1 B1 C5 45.4(8) . .
C18 N1 B1 C5 -134.8(5) . .
C35 O4 B2 O3 13.8(5) . .
C35 O4 B2 C27 145.8(5) . .
C35 O4 B2 N3 -99.7(4) . .
C30 O3 B2 O4 -13.2(5) . .
C30 O3 B2 C27 -145.6(5) . .
C30 O3 B2 N3 98.9(5) . .
C26 C27 B2 O4 -179.9(7) . .
C28 C27 B2 O4 6.9(8) . .
C26 C27 B2 O3 -52.4(9) . .
C28 C27 B2 O3 134.3(6) . .
C26 C27 B2 N3 64.9(8) . .
C28 C27 B2 N3 -108.4(6) . .
C36 N3 B2 O4 106.4(5) . .
C40 N3 B2 O4 -72.8(6) . .
C36 N3 B2 O3 -6.7(7) . .
C40 N3 B2 O3 174.1(6) . .
C36 N3 B2 C27 -130.3(5) . .
C40 N3 B2 C27 50.5(7) . .
C53 O5 B3 O6 14.6(6) . .
C53 O5 B3 C49 148.7(5) . .
C53 O5 B3 N4 -98.9(5) . 4_755
C52 O6 B3 O5 -12.9(6) . .
C52 O6 B3 C49 -147.8(5) . .
C52 O6 B3 N4 98.6(5) . 4_755
C48 C49 B3 O5 -11.0(8) . .
C50 C49 B3 O5 162.3(7) . .
C48 C49 B3 O6 118.8(6) . .
C50 C49 B3 O6 -67.9(9) . .
C48 C49 B3 N4 -124.6(6) . 4_755
C50 C49 B3 N4 48.6(8) . 4_755
C0AA O7 B4 O0AA 9.6(12) . .
C71 O7 B4 O8 19.7(10) . .
C71 O7 B4 C61 150.6(9) . .
C0AA O7 B4 C61 143.2(9) . .
C71 O7 B4 N2 -92.1(8) . 4_855
C0AA O7 B4 N2 -99.5(8) . 4_855
C72 O8 B4 O7 -19.0(11) . .
C72 O8 B4 C61 -144.7(10) . .
C72 O8 B4 N2 89.6(11) . 4_855
C60 C61 B4 O0AA -31.7(12) . .
C62 C61 B4 O0AA 147.8(10) . .
C60 C61 B4 O7 -168.5(6) . .
C62 C61 B4 O7 11.0(9) . .
C60 C61 B4 O8 -51.2(12) . .
C62 C61 B4 O8 128.3(9) . .
C60 C61 B4 N2 75.3(8) . 4_855
C62 C61 B4 N2 -105.2(7) . 4_855
C79A C78A C76A C77A 0.0 . .
Cl4A C78A C76A C77A -178.4(12) . .
C79A C78A C76A Cl3A 178.8(13) . .
Cl4A C78A C76A Cl3A 0.4(13) . .
C78A C76A C77A C81A 0.0 . .
Cl3A C76A C77A C81A -178.8(13) . .
C76A C77A C81A C80A 0.0 . .
C77A C81A C80A C79A 0.0 . .
C81A C80A C79A C78A 0.0 . .
C76A C78A C79A C80A 0.0 . .
Cl4A C78A C79A C80A 178.5(11) . .
C68A C66A C65A C69A 0.0 . .
Cl1A C66A C65A C69A 178.5(18) . .
C68A C66A C65A Cl2A -173.7(18) . .
Cl1A C66A C65A Cl2A 4.8(19) . .
C66A C65A C69A C67A 0.0 . .
Cl2A C65A C69A C67A 173.4(18) . .
C65A C69A C67A C64A 0.0 . .
C69A C67A C64A C68A 0.0 . .
C67A C64A C68A C66A 0.0 . .
C65A C66A C68A C64A 0.0 . .
Cl1A C66A C68A C64A -178.5(18) . .
B4 O7 C0AA C1AA 172.5(10) . .
B4 O7 C0AA C5AA -4.8(9) . .
O7 C0AA C1AA C2AA -177.1(15) . .
C5AA C0AA C1AA C2AA 0.0 . .
C0AA C1AA C2AA C3AA 0.0 . .
C1AA C2AA C3AA C4AA 0.0 . .
C2AA C3AA C4AA C5AA 0.0 . .
C3AA C4AA C5AA O0AA 178.1(18) . .
C3AA C4AA C5AA C0AA 0.0 . .
O7 C0AA C5AA O0AA -1.1(12) . .
C1AA C0AA C5AA O0AA -178.4(15) . .
O7 C0AA C5AA C4AA 177.4(14) . .
C1AA C0AA C5AA C4AA 0.0 . .
C4AA C5AA O0AA B4 -171.8(11) . .
C0AA C5AA O0AA B4 6.4(13) . .
O7 B4 O0AA C5AA -10.5(15) . .
C61 B4 O0AA C5AA -145.8(11) . .
N2 B4 O0AA C5AA 102.0(12) 4_855 .
