#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/76/1507674.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_1507674
loop_
_publ_author_name
'Yamaguchi, Ryuichi'
'Hiroto, Satoru'
'Shinokubo, Hiroshi'
_publ_section_title
;
 Synthesis of oxygen-substituted hexa-peri-hexabenzocoronenes through
 Ir-catalyzed direct borylation.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2472
_journal_page_last               2475
_journal_paper_doi               10.1021/ol300743f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C82.45 H64.2 Cl7.74 O6.26'
_chemical_formula_weight         1429.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.283(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.513(3)
_cell_length_b                   13.049(2)
_cell_length_c                   18.801(3)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.52
_cell_volume                     3671.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.8441
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1481
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1773P)²+3.8169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2604
_refine_ls_wR_factor_ref         0.2916
_reflns_number_gt                4630
_reflns_number_total             6466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300743f_si_002.cif
_cod_data_source_block           y07ryu1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 1507674--1507676.cif.
;
_cod_original_cell_volume        3671.4(11)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_original_formula_sum        'C82.45 H64.20 Cl7.74 O6.26'
_cod_database_code               1507674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3471(2) 0.5316(3) -0.0402(2) 0.0423(8) Uani 1 1 d . . .
C2 C 0.3368(2) 0.4979(3) 0.02629(19) 0.0382(8) Uani 1 1 d . . .
H2 H 0.3880 0.4811 0.0649 0.046 Uiso 1 1 calc R . .
C3 C 0.2517(2) 0.4880(3) 0.03783(18) 0.0343(7) Uani 1 1 d . . .
C4 C 0.1758(2) 0.5136(3) -0.02078(18) 0.0329(7) Uani 1 1 d . . .
C5 C 0.1881(2) 0.5455(3) -0.08900(19) 0.0377(8) Uani 1 1 d . . .
C6 C 0.2744(2) 0.5549(3) -0.0973(2) 0.0430(9) Uani 1 1 d . . .
H6 H 0.2829 0.5778 -0.1429 0.052 Uiso 1 1 calc R . .
C7 C 0.3121(2) 0.4290(3) 0.16675(18) 0.0350(8) Uani 1 1 d . . .
H7 H 0.3707 0.4346 0.1604 0.042 Uiso 1 1 calc R . .
C8 C 0.3014(2) 0.3961(3) 0.23384(19) 0.0370(8) Uani 1 1 d . . .
C9 C 0.2153(2) 0.3886(3) 0.24242(19) 0.0394(8) Uani 1 1 d . . .
H9 H 0.2074 0.3652 0.2881 0.047 Uiso 1 1 calc R . .
C10 C 0.1407(2) 0.4141(3) 0.18641(18) 0.0352(7) Uani 1 1 d . . .
C11 C 0.1519(2) 0.4467(2) 0.11771(18) 0.0328(7) Uani 1 1 d . . .
C12 C 0.2394(2) 0.4542(2) 0.10832(18) 0.0325(7) Uani 1 1 d . . .
C13 C 0.0510(2) 0.4104(3) 0.19769(19) 0.0385(8) Uani 1 1 d . . .
C14 C 0.0378(2) 0.3864(3) 0.2664(2) 0.0482(10) Uani 1 1 d . . .
H14 H 0.0881 0.3708 0.3063 0.058 Uiso 1 1 calc R . .
C15 C -0.0466(2) 0.3847(3) 0.2780(2) 0.0495(10) Uani 1 1 d . . .
C16 C -0.1198(2) 0.4055(3) 0.2192(2) 0.0477(9) Uani 1 1 d . . .
C17 C -0.1101(2) 0.4304(3) 0.14975(19) 0.0397(8) Uani 1 1 d . . .
C18 C -0.0237(2) 0.4353(3) 0.13866(18) 0.0356(8) Uani 1 1 d . . .
C19 C 0.0871(2) 0.5071(2) -0.01009(18) 0.0320(7) Uani 1 1 d . . .
C20 C 0.0751(2) 0.4735(2) 0.05805(17) 0.0318(7) Uani 1 1 d . . .
C21 C -0.0118(2) 0.4667(2) 0.06848(18) 0.0328(7) Uani 1 1 d . . .
C22 C 0.3792(2) 0.3687(3) 0.29710(18) 0.0386(8) Uani 1 1 d . . .
C23 C 0.4289(2) 0.4461(3) 0.34097(19) 0.0420(8) Uani 1 1 d . . .
C24 C 0.4969(3) 0.4182(3) 0.4027(2) 0.0528(10) Uani 1 1 d . . .
H24 H 0.5301 0.4707 0.4330 0.063 Uiso 1 1 calc R . .
C25 C 0.5178(3) 0.3173(4) 0.4215(2) 0.0579(11) Uani 1 1 d . . .
C26 C 0.4683(3) 0.2421(4) 0.3762(2) 0.0592(11) Uani 1 1 d . . .
H26 H 0.4820 0.1721 0.3880 0.071 Uiso 1 1 calc R . .
C27 C 0.3993(2) 0.2657(3) 0.3141(2) 0.0481(9) Uani 1 1 d . . .
C28 C -0.0606(2) 0.3619(4) 0.3521(2) 0.0524(10) Uani 1 1 d . . .
C29 C -0.0818(3) 0.4428(4) 0.3940(2) 0.0603(12) Uani 1 1 d . . .
C30 C -0.1000(3) 0.4197(5) 0.4608(3) 0.0710(13) Uani 1 1 d . . .
H30 H -0.1121 0.4742 0.4903 0.085 Uiso 1 1 calc R . .
C31 C -0.1009(3) 0.3206(4) 0.4855(3) 0.0707(14) Uani 1 1 d . . .
C32 C -0.0748(4) 0.2439(5) 0.4459(3) 0.0812(16) Uani 1 1 d . . .
H32 H -0.0704 0.1758 0.4644 0.097 Uiso 1 1 calc R . .
C33 C -0.0544(3) 0.2636(4) 0.3790(3) 0.0722(14) Uani 1 1 d . . .
C34 C 0.4089(3) 0.5576(3) 0.3236(2) 0.0571(10) Uani 1 1 d . . .
H34A H 0.4470 0.5999 0.3624 0.086 Uiso 1 1 calc R . .
H34B H 0.3460 0.5712 0.3209 0.086 Uiso 1 1 calc R . .
H34C H 0.4206 0.5741 0.2761 0.086 Uiso 1 1 calc R . .
C35 C 0.5915(4) 0.2880(4) 0.4886(3) 0.0817(16) Uani 1 1 d . . .
H35A H 0.6119 0.2183 0.4825 0.123 Uiso 1 1 calc . . .
H35B H 0.5689 0.2908 0.5326 0.123 Uiso 1 1 calc . . .
H35C H 0.6416 0.3359 0.4943 0.123 Uiso 1 1 calc . . .
C36 C 0.3485(3) 0.1800(3) 0.2676(3) 0.0632(12) Uani 1 1 d . . .
H36A H 0.3017 0.1550 0.2895 0.095 Uiso 1 1 calc R . .
H36B H 0.3897 0.1239 0.2653 0.095 Uiso 1 1 calc R . .
H36C H 0.3211 0.2054 0.2177 0.095 Uiso 1 1 calc R . .
C37 C -0.0875(5) 0.5507(5) 0.3674(3) 0.0952(19) Uani 1 1 d . . .
H37A H -0.0919 0.5969 0.4073 0.143 Uiso 1 1 calc R . .
H37B H -0.1404 0.5588 0.3257 0.143 Uiso 1 1 calc R . .
H37C H -0.0338 0.5674 0.3515 0.143 Uiso 1 1 calc R . .
C38 C -0.1275(4) 0.2974(5) 0.5562(3) 0.0956(19) Uani 1 1 d . . .
H38A H -0.1879 0.2684 0.5439 0.143 Uiso 1 1 calc R . .
H38B H -0.1264 0.3608 0.5843 0.143 Uiso 1 1 calc R . .
H38C H -0.0854 0.2481 0.5858 0.143 Uiso 1 1 calc R . .
C39 C -0.0277(5) 0.1752(5) 0.3376(4) 0.108(2) Uani 1 1 d . . .
H39A H -0.0782 0.1560 0.2962 0.162 Uiso 1 1 calc R . .
H39B H -0.0105 0.1165 0.3708 0.162 Uiso 1 1 calc R . .
H39C H 0.0231 0.1956 0.3188 0.162 Uiso 1 1 calc R . .
C1S C 0.1923(4) 0.8355(5) 0.0350(3) 0.0575(15) Uani 0.759(5) 1 d P A 1
H40 H 0.1536 0.8243 0.0693 0.069 Uiso 0.759(5) 1 calc PR A 1
Cl1 Cl 0.12934(18) 0.8008(2) -0.05314(14) 0.1117(12) Uani 0.759(5) 1 d P A 1
Cl2 Cl 0.22455(19) 0.9600(2) 0.04339(15) 0.0767(7) Uani 0.759(5) 1 d P A 1
Cl3 Cl 0.28297(16) 0.75132(17) 0.06207(13) 0.1122(13) Uani 0.759(5) 1 d P A 1
O1 O 0.43099(15) 0.5413(2) -0.05004(15) 0.0551(8) Uani 1 1 d . . .
H48 H 0.4272 0.5534 -0.0946 0.083 Uiso 1 1 calc R . .
Cl9 Cl 0.57633(19) 0.3257(3) 0.19523(15) 0.0979(13) Uani 0.532(5) 1 d P B 1
Cl10 Cl 0.6865(3) 0.4225(6) 0.3219(4) 0.202(4) Uani 0.532(5) 1 d P B 1
Cl11 Cl 0.6897(11) 0.1988(9) 0.3232(8) 0.308(7) Uani 0.532(5) 1 d P B 1
C40 C 0.6154(7) 0.3202(10) 0.2886(6) 0.089(3) Uani 0.532(5) 1 d P B 1
H49 H 0.5640 0.3214 0.3115 0.107 Uiso 0.532(5) 1 calc PR B 1
O3 O 0.7037(11) 0.4827(16) 0.2796(9) 0.40(3) Uani 0.468(5) 1 d PD B 3
C41 C 0.6761(16) 0.543(2) 0.3300(11) 0.180(11) Uani 0.468(5) 1 d P B 3
H42 H 0.7242 0.5478 0.3757 0.270 Uiso 0.468(5) 1 calc PR B 3
H43 H 0.6231 0.5128 0.3405 0.270 Uiso 0.468(5) 1 calc PR B 3
H44 H 0.6616 0.6121 0.3094 0.270 Uiso 0.468(5) 1 calc PR B 3
O7 O 0.7181(8) 0.2718(11) 0.3342(8) 0.146(5) Uani 0.468(5) 1 d PDU B 3
C42 C 0.6518(10) 0.1931(9) 0.3148(6) 0.095(5) Uani 0.468(5) 1 d PDU B 3
H45 H 0.6297 0.1765 0.3577 0.142 Uiso 0.468(5) 1 calc PR B 3
H46 H 0.6783 0.1317 0.2991 0.142 Uiso 0.468(5) 1 calc PR B 3
H47 H 0.6022 0.2170 0.2744 0.142 Uiso 0.468(5) 1 calc PR B 3
O9 O 0.3528(11) 0.7950(9) 0.0263(7) 0.069(4) Uani 0.241(5) 1 d P A 4
O11 O 0.247(2) 0.954(3) 0.026(2) 0.150(16) Uani 0.241(5) 1 d P A 2
O10 O 0.1899(17) 0.8329(11) -0.0889(11) 0.123(10) Uani 0.241(5) 1 d P A 2
O12 O 0.5533 0.4100 0.1777 0.084 Uani 0.47 1 d PD B 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 C1 C6 119.4(3) . .
O1 C1 C2 119.7(3) . .
C6 C1 C2 120.9(3) . .
C1 C2 C3 120.8(3) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C4 118.7(3) . .
C2 C3 C12 121.6(3) . .
C4 C3 C12 119.7(3) . .
C5 C4 C3 119.4(3) . .
C5 C4 C19 120.5(3) . .
C3 C4 C19 120.2(3) . .
C6 C5 C4 119.5(3) . .
C6 C5 C17 121.0(3) . 3_565
C4 C5 C17 119.5(3) . 3_565
C1 C6 C5 120.7(3) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C8 C7 C12 121.8(3) . .
C8 C7 H7 119.1 . .
C12 C7 H7 119.1 . .
C7 C8 C9 118.5(3) . .
C7 C8 C22 122.2(3) . .
C9 C8 C22 119.3(3) . .
C10 C9 C8 122.1(3) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C9 C10 C11 119.2(3) . .
C9 C10 C13 121.2(3) . .
C11 C10 C13 119.5(3) . .
C10 C11 C12 119.1(3) . .
C10 C11 C20 120.5(3) . .
C12 C11 C20 120.4(3) . .
C7 C12 C11 119.3(3) . .
C7 C12 C3 121.1(3) . .
C11 C12 C3 119.6(3) . .
C14 C13 C18 119.2(3) . .
C14 C13 C10 121.2(3) . .
C18 C13 C10 119.5(3) . .
C15 C14 C13 121.6(3) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 118.8(3) . .
C14 C15 C28 121.7(3) . .
C16 C15 C28 119.5(3) . .
C15 C16 C17 121.7(3) . .
C16 C17 C18 119.3(3) . .
C16 C17 C5 120.8(3) . 3_565
C18 C17 C5 119.8(3) . 3_565
C17 C18 C13 119.1(3) . .
C17 C18 C21 120.3(3) . .
C13 C18 C21 120.6(3) . .
C20 C19 C21 119.9(3) . 3_565
C20 C19 C4 120.2(3) . .
C21 C19 C4 119.9(3) 3_565 .
C19 C20 C21 120.2(3) . .
C19 C20 C11 120.0(3) . .
C21 C20 C11 119.8(3) . .
C20 C21 C19 119.9(3) . 3_565
C20 C21 C18 120.1(3) . .
C19 C21 C18 120.0(3) 3_565 .
C27 C22 C23 120.2(3) . .
C27 C22 C8 119.7(3) . .
C23 C22 C8 120.0(3) . .
C24 C23 C22 118.7(3) . .
C24 C23 C34 120.1(3) . .
C22 C23 C34 121.2(3) . .
C25 C24 C23 122.5(4) . .
C25 C24 H24 118.7 . .
C23 C24 H24 118.7 . .
C24 C25 C26 117.5(4) . .
C24 C25 C35 122.0(4) . .
C26 C25 C35 120.5(4) . .
C25 C26 C27 122.3(4) . .
C25 C26 H26 118.8 . .
C27 C26 H26 118.8 . .
C26 C27 C22 118.7(4) . .
C26 C27 C36 119.3(4) . .
C22 C27 C36 122.0(3) . .
C33 C28 C29 119.9(4) . .
C33 C28 C15 121.0(4) . .
C29 C28 C15 119.0(4) . .
C30 C29 C28 118.4(4) . .
C30 C29 C37 120.0(5) . .
C28 C29 C37 121.5(4) . .
C31 C30 C29 122.1(5) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C32 C31 C30 118.1(4) . .
C32 C31 C38 121.1(5) . .
C30 C31 C38 120.8(5) . .
C31 C32 C33 121.6(5) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C28 C33 C32 119.5(5) . .
C28 C33 C39 121.7(4) . .
C32 C33 C39 118.8(5) . .
C23 C34 H34A 109.5 . .
C23 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C23 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C25 C35 H35A 109.5 . .
C25 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C25 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C27 C36 H36A 109.5 . .
C27 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C27 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C29 C37 H37A 109.5 . .
C29 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C29 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C31 C38 H38A 109.5 . .
C31 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C31 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C33 C39 H39A 109.5 . .
C33 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C33 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Cl2 C1S Cl1 114.5(4) . .
Cl2 C1S Cl3 112.3(3) . .
Cl1 C1S Cl3 108.6(3) . .
Cl2 C1S H40 107.1 . .
Cl1 C1S H40 107.1 . .
Cl3 C1S H40 107.1 . .
C1 O1 H48 109.5 . .
Cl9 C40 Cl10 111.0(7) . .
Cl9 C40 Cl11 113.1(8) . .
Cl10 C40 Cl11 103.8(8) . .
Cl9 C40 H49 109.6 . .
Cl10 C40 H49 109.6 . .
Cl11 C40 H49 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.368(4) .
C1 C6 1.370(5) .
C1 C2 1.374(5) .
C2 C3 1.399(4) .
C2 H2 0.9500 .
C3 C4 1.424(5) .
C3 C12 1.456(5) .
C4 C5 1.409(5) .
C4 C19 1.444(4) .
C5 C6 1.393(5) .
C5 C17 1.462(5) 3_565
C6 H6 0.9500 .
C7 C8 1.384(5) .
C7 C12 1.390(4) .
C7 H7 0.9500 .
C8 C9 1.390(5) .
C8 C22 1.497(5) .
C9 C10 1.384(5) .
C9 H9 0.9500 .
C10 C11 1.413(5) .
C10 C13 1.463(4) .
C11 C12 1.418(4) .
C11 C20 1.447(4) .
C13 C14 1.396(5) .
C13 C18 1.415(5) .
C14 C15 1.383(5) .
C14 H14 0.9500 .
C15 C16 1.386(5) .
C15 C28 1.496(5) .
C16 C17 1.391(5) .
C17 C18 1.412(4) .
C17 C5 1.462(5) 3_565
C18 C21 1.439(5) .
C19 C20 1.412(5) .
C19 C21 1.418(5) 3_565
C20 C21 1.416(4) .
C21 C19 1.418(5) 3_565
C22 C27 1.398(5) .
C22 C23 1.400(5) .
C23 C24 1.396(5) .
C23 C34 1.505(6) .
C24 C25 1.379(6) .
C24 H24 0.9500 .
C25 C26 1.390(6) .
C25 C35 1.511(6) .
C26 C27 1.395(5) .
C26 H26 0.9500 .
C27 C36 1.508(6) .
C28 C33 1.373(7) .
C28 C29 1.407(7) .
C29 C30 1.391(6) .
C29 C37 1.490(8) .
C30 C31 1.376(7) .
C30 H30 0.9500 .
C31 C32 1.372(8) .
C31 C38 1.521(6) .
C32 C33 1.399(6) .
C32 H32 0.9500 .
C33 C39 1.510(8) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C1S Cl2 1.695(7) .
C1S Cl1 1.747(6) .
C1S Cl3 1.752(5) .
C1S H40 1.0000 .
O1 H48 0.8400 .
Cl9 C40 1.702(12) .
Cl10 C40 1.740(13) .
Cl11 C40 1.966(18) .
C40 H49 1.0000 .
O3 C41 1.38(3) .
C41 H42 0.9800 .
C41 H43 0.9800 .
C41 H44 0.9800 .
O7 C42 1.430(10) .
C42 H45 0.9800 .
C42 H46 0.9800 .
C42 H47 0.9800 .
