#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/04/4070439.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_4070439
loop_
_publ_author_name
'Elowe, Paul R.'
'West, Nathan M.'
'Labinger, Jay A.'
'Bercaw, John E.'
_publ_section_title
;
 Transformations of Group 7 Carbonyl Complexes: Possible Intermediates in
 a Homogeneous Syngas Conversion Scheme
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6218
_journal_paper_doi               10.1021/om900804j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C41 H34 O4 P2 Re, C24 H20 B, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C66 H56 B Cl2 O4 P2 Re'
_chemical_formula_weight         1242.96
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.2321(5)
_cell_length_b                   8.8558(2)
_cell_length_c                   15.6377(4)
_cell_measurement_reflns_used    35109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.58
_cell_measurement_theta_min      2.30
_cell_volume                     2801.83(12)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans at 6 φ settings'
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74440
_diffrn_reflns_theta_full        40.56
_diffrn_reflns_theta_max         40.56
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.370
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     371
_refine_ls_number_reflns         16931
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0316
_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/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                14911
_reflns_number_total             16931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900804j_si_002.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pmn2(1)
_cod_database_code               4070439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Re Re 1.0000 0.954988(8) 0.749953(5) 0.01099(2) Uani 1 2 d S
P1 P 0.879788(18) 0.93507(4) 0.75187(7) 0.01304(6) Uani 1 1 d .
O1 O 1.0000 1.3007(3) 0.78983(17) 0.0372(6) Uani 1 2 d S
O2 O 1.0000 1.0376(2) 0.55401(14) 0.0215(4) Uani 1 2 d S
O3 O 1.0000 0.6029(2) 0.7434(3) 0.0294(5) Uani 1 2 d S
O4 O 1.0000 0.7907(3) 0.91639(13) 0.0198(4) Uani 1 2 d S
C1 C 1.0000 1.1745(3) 0.77418(17) 0.0197(5) Uani 1 2 d S
C2 C 1.0000 1.0045(3) 0.62498(17) 0.0143(4) Uani 1 2 d S
C3 C 1.0000 0.7303(3) 0.7426(3) 0.0176(5) Uani 1 2 d S
C4 C 1.0000 0.9220(3) 0.88061(17) 0.0149(4) Uani 1 2 d S
H4 H 1.0000 1.0086 0.9165 0.018 Uiso 1 2 calc SR
C5 C 1.0000 0.7772(5) 1.0094(2) 0.0306(7) Uani 1 2 d S
H5A H 1.0320 0.7000 1.0267 0.046 Uiso 0.50 1 calc PR
H5B H 0.9558 0.7480 1.0289 0.046 Uiso 0.50 1 calc PR
H5C H 1.0122 0.8743 1.0349 0.046 Uiso 0.50 1 calc PR
C6 C 0.84205(12) 0.8249(3) 0.66491(17) 0.0175(4) Uani 1 1 d .
C7 C 0.87930(10) 0.7620(2) 0.59885(13) 0.0184(3) Uani 1 1 d .
H7 H 0.9261 0.7713 0.5997 0.022 Uiso 1 1 calc R
C8 C 0.84876(12) 0.6855(2) 0.53153(16) 0.0231(4) Uani 1 1 d .
H8 H 0.8746 0.6453 0.4862 0.028 Uiso 1 1 calc R
C9 C 0.78083(13) 0.6684(3) 0.53110(17) 0.0297(5) Uani 1 1 d .
H9 H 0.7599 0.6168 0.4852 0.036 Uiso 1 1 calc R
C10 C 0.74305(12) 0.7269(3) 0.5980(2) 0.0360(6) Uani 1 1 d .
H10 H 0.6965 0.7130 0.5982 0.043 Uiso 1 1 calc R
C11 C 0.77312(11) 0.8054(3) 0.66427(18) 0.0271(4) Uani 1 1 d .
H11 H 0.7471 0.8459 0.7093 0.033 Uiso 1 1 calc R
C12 C 0.83107(7) 1.10901(16) 0.7486(2) 0.0165(2) Uani 1 1 d .
C13 C 0.85252(10) 1.2251(2) 0.69410(14) 0.0206(4) Uani 1 1 d .
H13 H 0.8925 1.2138 0.6629 0.025 Uiso 1 1 calc R
C14 C 0.81551(11) 1.3564(2) 0.68548(17) 0.0260(4) Uani 1 1 d .
H14 H 0.8302 1.4346 0.6485 0.031 Uiso 1 1 calc R
C15 C 0.75700(10) 1.3732(2) 0.73107(15) 0.0264(6) Uani 1 1 d .
H15 H 0.7322 1.4637 0.7258 0.032 Uiso 1 1 calc R
C16 C 0.73469(10) 1.2590(3) 0.78409(16) 0.0240(4) Uani 1 1 d .
H16 H 0.6945 1.2711 0.8147 0.029 Uiso 1 1 calc R
C17 C 0.77119(10) 1.1258(2) 0.79263(14) 0.0195(3) Uani 1 1 d .
H17 H 0.7554 1.0467 0.8282 0.023 Uiso 1 1 calc R
C18 C 0.85262(12) 0.8354(3) 0.84785(17) 0.0182(4) Uani 1 1 d .
C19 C 0.84819(11) 0.6784(2) 0.84583(16) 0.0236(4) Uani 1 1 d .
H19 H 0.8529 0.6258 0.7932 0.028 Uiso 1 1 calc R
C20 C 0.83666(12) 0.5983(3) 0.92186(19) 0.0322(6) Uani 1 1 d .
H20 H 0.8338 0.4912 0.9206 0.039 Uiso 1 1 calc R
C21 C 0.82950(13) 0.6733(4) 0.99760(19) 0.0355(6) Uani 1 1 d .
H21 H 0.8212 0.6180 1.0485 0.043 Uiso 1 1 calc R
C22 C 0.83423(12) 0.8292(3) 1.00095(16) 0.0322(5) Uani 1 1 d .
H22 H 0.8291 0.8805 1.0539 0.039 Uiso 1 1 calc R
C23 C 0.84657(11) 0.9104(3) 0.92608(15) 0.0249(4) Uani 1 1 d .
H23 H 0.8509 1.0172 0.9283 0.030 Uiso 1 1 calc R
B B 1.0000 0.0584(2) 0.2506(5) 0.0137(3) Uani 1 2 d S
C24 C 0.93566(8) 0.1119(2) 0.30818(12) 0.0142(3) Uani 1 1 d .
C25 C 0.90643(9) 0.2551(2) 0.29956(13) 0.0179(3) Uani 1 1 d .
H25 H 0.9217 0.3202 0.2555 0.021 Uiso 1 1 calc R
C26 C 0.85568(11) 0.3056(3) 0.35351(15) 0.0233(4) Uani 1 1 d .
H26 H 0.8369 0.4029 0.3452 0.028 Uiso 1 1 calc R
C27 C 0.83271(10) 0.2135(3) 0.41917(15) 0.0235(4) Uani 1 1 d .
H27 H 0.7986 0.2474 0.4562 0.028 Uiso 1 1 calc R
C28 C 0.86039(10) 0.0712(2) 0.42980(14) 0.0217(4) Uani 1 1 d .
H28 H 0.8450 0.0069 0.4742 0.026 Uiso 1 1 calc R
C29 C 0.91076(10) 0.0223(2) 0.37529(13) 0.0176(3) Uani 1 1 d .
H29 H 0.9290 -0.0754 0.3838 0.021 Uiso 1 1 calc R
C30 C 1.0000 0.1386(3) 0.15582(17) 0.0155(4) Uani 1 2 d S
C31 C 0.94149(10) 0.1729(2) 0.11132(14) 0.0209(4) Uani 1 1 d .
H31 H 0.9005 0.1428 0.1355 0.025 Uiso 1 1 calc R
C32 C 0.94105(13) 0.2490(3) 0.03353(15) 0.0269(4) Uani 1 1 d .
H32 H 0.9002 0.2713 0.0063 0.032 Uiso 1 1 calc R
C33 C 1.0000 0.2926(4) -0.0046(2) 0.0287(7) Uani 1 2 d S
H33 H 1.0000 0.3509 -0.0555 0.034 Uiso 1 2 calc SR
C34 C 1.0000 -0.1235(3) 0.23240(14) 0.0149(5) Uani 1 2 d S
C35 C 0.94120(10) -0.2049(2) 0.21944(13) 0.0173(3) Uani 1 1 d .
H35 H 0.9001 -0.1545 0.2267 0.021 Uiso 1 1 calc R
C36 C 0.94091(10) -0.3577(2) 0.19626(13) 0.0185(3) Uani 1 1 d .
H36 H 0.9001 -0.4090 0.1888 0.022 Uiso 1 1 calc R
C37 C 1.0000 -0.4346(3) 0.18416(19) 0.0198(5) Uani 1 2 d S
H37 H 1.0000 -0.5380 0.1679 0.024 Uiso 1 2 calc SR
C41 C 0.0000 0.3772(4) 0.47086(19) 0.0234(5) Uani 1 2 d S
H41A H 0.0396 0.3172 0.4559 0.028 Uiso 0.50 1 calc PR
H41B H -0.0396 0.3172 0.4559 0.028 Uiso 0.50 1 calc PR
Cl1 Cl 0.0000 0.54789(9) 0.41158(5) 0.02942(15) Uani 1 2 d S
Cl2 Cl 0.0000 0.41511(9) 0.58237(5) 0.02550(14) Uani 1 2 d S
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Re Re -1.0185 7.2310 '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
C1 Re C3 172.29(16) . . yes
C1 Re C2 88.39(11) . . yes
C3 Re C2 99.31(16) . . yes
C1 Re C4 87.11(11) . . yes
C3 Re C4 85.19(16) . . yes
C2 Re C4 175.50(13) . . yes
C1 Re P1 93.935(10) . . yes
C3 Re P1 85.901(9) . . yes
C2 Re P1 91.59(2) . . yes
C4 Re P1 88.72(3) . . yes
C1 Re P1 93.935(10) . 4_755 yes
C3 Re P1 85.901(9) . 4_755 yes
C2 Re P1 91.59(2) . 4_755 yes
C4 Re P1 88.72(3) . 4_755 yes
P1 Re P1 171.587(18) . 4_755 yes
C18 P1 C12 105.52(14) . . ?
C18 P1 C6 103.08(11) . . ?
C12 P1 C6 101.69(13) . . ?
C18 P1 Re 110.20(8) . . ?
C12 P1 Re 118.43(5) . . ?
C6 P1 Re 116.31(9) . . ?
C4 O4 C5 120.4(3) . . ?
O1 C1 Re 178.7(2) . . ?
O2 C2 Re 177.8(3) . . ?
O3 C3 Re 176.0(4) . . ?
O4 C4 Re 123.8(2) . . ?
O4 C4 H4 118.1 . . ?
Re C4 H4 118.1 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.8(2) . . ?
C7 C6 P1 122.35(17) . . ?
C11 C6 P1 118.8(2) . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C17 C12 C13 119.20(16) . . ?
C17 C12 P1 122.79(17) . . ?
C13 C12 P1 117.81(17) . . ?
C14 C13 C12 120.31(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.47(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 119.95(19) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C23 119.2(2) . . ?
C19 C18 P1 118.9(2) . . ?
C23 C18 P1 121.08(19) . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C34 B C30 105.6(4) . . ?
C34 B C24 112.16(17) . 4_755 ?
C30 B C24 111.56(17) . 4_755 ?
C34 B C24 112.15(17) . . ?
C30 B C24 111.57(17) . . ?
C24 B C24 104.0(4) 4_755 . ?
C25 C24 C29 115.42(17) . . ?
C25 C24 B 122.5(2) . . ?
C29 C24 B 121.7(2) . . ?
C26 C25 C24 122.54(19) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C27 C26 C25 120.11(19) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.06(19) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 122.72(18) . . ?
C28 C29 H29 118.6 . . ?
C24 C29 H29 118.6 . . ?
C31 C30 C31 114.7(3) . 4_755 ?
C31 C30 B 122.65(13) . . ?
C31 C30 B 122.65(13) 4_755 . ?
C32 C31 C30 122.9(2) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C32 118.5(3) 4_755 . ?
C32 C33 H33 120.7 4_755 . ?
C32 C33 H33 120.7 . . ?
C35 C34 C35 115.6(2) . 4_755 ?
C35 C34 B 122.02(12) . . ?
C35 C34 B 122.02(12) 4_755 . ?
C36 C35 C34 122.44(18) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 120.35(18) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C36 118.8(2) 4_755 . ?
C36 C37 H37 120.6 4_755 . ?
C36 C37 H37 120.6 . . ?
Cl1 C41 Cl2 110.63(17) . . ?
Cl1 C41 H41A 109.5 . . ?
Cl2 C41 H41A 109.5 . . ?
Cl1 C41 H41B 109.5 . . ?
Cl2 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
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
Re C1 1.981(3) . yes
Re C3 1.993(2) . yes
Re C2 2.003(3) . yes
Re C4 2.064(3) . yes
Re P1 2.4387(4) . yes
Re P1 2.4388(4) 4_755 yes
P1 C18 1.826(3) . ?
P1 C12 1.8294(15) . ?
P1 C6 1.840(3) . ?
O1 C1 1.144(4) . ?
O2 C2 1.148(3) . ?
O3 C3 1.129(3) . ?
O4 C4 1.290(4) . ?
O4 C5 1.459(4) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.395(3) . ?
C6 C11 1.405(3) . ?
C7 C8 1.396(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.401(3) . ?
C12 C13 1.404(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.404(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
B C34 1.636(3) . ?
B C30 1.644(7) . ?
B C24 1.652(4) 4_755 ?
B C24 1.652(4) . ?
C24 C25 1.406(3) . ?
C24 C29 1.409(3) . ?
C25 C26 1.402(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.406(2) . ?
C30 C31 1.406(2) 4_755 ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C32 1.388(3) 4_755 ?
C33 H33 0.9500 . ?
C34 C35 1.406(2) . ?
C34 C35 1.406(2) 4_755 ?
C35 C36 1.400(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 C36 1.389(2) 4_755 ?
C37 H37 0.9500 . ?
C41 Cl1 1.773(3) . ?
C41 Cl2 1.776(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
