#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:38:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179800 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009630.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_7009630
loop_
_publ_author_name
'Camus, Jean-Michel'
'Morales, Dolores'
'Andrieu, Jacques'
'Richard, Philippe'
'Poli, Rinaldo'
'Braunstein, Pierre'
'Naud, Frédéric'
_publ_section_title
;
 Half-sandwich complexes of molybdenum-(III), -(IV) and -(V) with P--O
 and P--N bifunctional ligands Ph2PCH2X
 (X = 2-oxazolinyl, or C(O)NPh2)
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2577
_journal_paper_doi               10.1039/b002403l
_journal_year                    2000
_chemical_formula_moiety         'C36 H37 Cl3 Mo N O P, B F4'
_chemical_formula_sum            'C36 H37 B Cl3 F4 Mo N O P'
_chemical_formula_weight         819.74
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.961(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3540(10)
_cell_length_b                   14.8950(10)
_cell_length_c                   19.9370(10)
_cell_measurement_reflns_used    27933
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3509.1(4)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       collect
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997) '
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24328
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+12.9265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1537
_refine_ls_wR_factor_gt          0.1368
_reflns_number_gt                5910
_reflns_number_total             8008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002403l.txt
_cod_data_source_block           p21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+12.9265P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+12.9265P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7009630
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.93468(3) 0.31740(3) 0.86845(2) 0.01640(11) Uani 1 d . .
Cl1 Cl 0.96015(11) 0.29390(8) 0.99014(6) 0.0269(3) Uani 1 d . .
Cl2 Cl 1.07072(10) 0.43573(9) 0.89919(6) 0.0284(3) Uani 1 d . .
Cl3 Cl 0.89173(11) 0.16198(9) 0.84316(7) 0.0297(3) Uani 1 d . .
P P 1.12256(10) 0.22606(8) 0.90348(6) 0.0176(2) Uani 1 d . .
O O 0.9925(3) 0.3162(2) 0.7775(2) 0.0199(7) Uani 1 d . .
N N 1.1182(3) 0.3022(2) 0.7164(2) 0.0173(8) Uani 1 d . .
C11 C 1.0770(4) 0.2763(3) 0.7680(2) 0.0189(9) Uani 1 d . .
C12 C 1.1309(4) 0.2002(3) 0.8154(2) 0.0193(9) Uani 1 d . .
H12A H 1.2093(4) 0.1935(3) 0.8161(2) 0.025 Uiso 1 calc R .
H12B H 1.0914(4) 0.1445(3) 0.7988(2) 0.025 Uiso 1 calc R .
C1 C 0.8164(4) 0.4512(3) 0.8606(2) 0.0217(10) Uani 1 d . .
C2 C 0.7649(4) 0.3839(4) 0.8912(2) 0.0241(10) Uani 1 d . .
C3 C 0.7316(4) 0.3122(3) 0.8413(3) 0.0239(10) Uani 1 d . .
C4 C 0.7635(4) 0.3366(3) 0.7807(2) 0.0224(10) Uani 1 d . .
C5 C 0.8157(4) 0.4219(3) 0.7929(2) 0.0200(9) Uani 1 d . .
C6 C 0.8510(5) 0.5420(4) 0.8903(3) 0.0371(13) Uani 1 d . .
H6A H 0.7879(10) 0.5823(7) 0.8755(16) 0.048 Uiso 1 calc R .
H6B H 0.9121(20) 0.5636(11) 0.8741(15) 0.048 Uiso 1 calc R .
H6C H 0.8753(29) 0.5385(6) 0.9406(3) 0.048 Uiso 1 calc R .
C7 C 0.7371(5) 0.3938(4) 0.9579(3) 0.0351(13) Uani 1 d . .
H7A H 0.7279(31) 0.3355(4) 0.9760(10) 0.046 Uiso 1 calc R .
H7B H 0.6681(17) 0.4272(22) 0.9501(5) 0.046 Uiso 1 calc R .
H7C H 0.7973(15) 0.4251(22) 0.9912(7) 0.046 Uiso 1 calc R .
C8 C 0.6601(5) 0.2345(4) 0.8495(3) 0.0389(14) Uani 1 d . .
H8A H 0.6666(25) 0.1872(11) 0.8183(15) 0.051 Uiso 1 calc R .
H8B H 0.5825(7) 0.2533(8) 0.8386(20) 0.051 Uiso 1 calc R .
H8C H 0.6851(21) 0.2132(17) 0.8970(6) 0.051 Uiso 1 calc R .
C9 C 0.7342(5) 0.2863(4) 0.7130(3) 0.0346(13) Uani 1 d . .
H9A H 0.6658(17) 0.3103(16) 0.6818(7) 0.045 Uiso 1 calc R .
H9B H 0.7233(30) 0.2240(6) 0.7216(4) 0.045 Uiso 1 calc R .
H9C H 0.7946(14) 0.2921(20) 0.6921(9) 0.045 Uiso 1 calc R .
C10 C 0.8487(4) 0.4792(4) 0.7406(3) 0.0301(12) Uani 1 d . .
H10A H 0.9174(16) 0.5107(18) 0.7633(5) 0.039 Uiso 1 calc R .
H10B H 0.7896(13) 0.5216(15) 0.7207(13) 0.039 Uiso 1 calc R .
H10C H 0.8605(28) 0.4420(4) 0.7040(10) 0.039 Uiso 1 calc R .
C13 C 1.2520(4) 0.2862(3) 0.9466(2) 0.0217(10) Uani 1 d . .
C14 C 1.2806(4) 0.3000(3) 1.0184(2) 0.0247(11) Uani 1 d . .
H14 H 1.2359(4) 0.2754(3) 1.0440(2) 0.032 Uiso 1 calc R .
C15 C 1.3751(4) 0.3501(4) 1.0524(3) 0.0289(11) Uani 1 d . .
H15 H 1.3928(4) 0.3595(4) 1.1005(3) 0.038 Uiso 1 calc R .
C16 C 1.4424(5) 0.3857(4) 1.0157(3) 0.0360(13) Uani 1 d . .
H16 H 1.5063(5) 0.4186(4) 1.0389(3) 0.047 Uiso 1 calc R .
C17 C 1.4157(5) 0.3727(5) 0.9445(3) 0.043(2) Uani 1 d . .
H17 H 1.4616(5) 0.3972(5) 0.9196(3) 0.056 Uiso 1 calc R .
C18 C 1.3210(5) 0.3236(4) 0.9097(3) 0.0343(13) Uani 1 d . .
H18 H 1.3033(5) 0.3154(4) 0.8614(3) 0.045 Uiso 1 calc R .
C19 C 1.1390(4) 0.1179(3) 0.9491(2) 0.0204(10) Uani 1 d . .
C20 C 1.1727(5) 0.0437(3) 0.9184(3) 0.0288(11) Uani 1 d . .
H20 H 1.1859(5) 0.0489(3) 0.8749(3) 0.037 Uiso 1 calc R .
C21 C 1.1869(5) -0.0389(4) 0.9530(3) 0.0362(13) Uani 1 d . .
H21 H 1.2091(5) -0.0890(4) 0.9325(3) 0.047 Uiso 1 calc R .
C22 C 1.1681(5) -0.0462(4) 1.0170(3) 0.0327(12) Uani 1 d . .
H22 H 1.1772(5) -0.1015(4) 1.0397(3) 0.042 Uiso 1 calc R .
C23 C 1.1357(4) 0.0274(4) 1.0485(3) 0.0303(12) Uani 1 d . .
H23 H 1.1244(4) 0.0221(4) 1.0924(3) 0.039 Uiso 1 calc R .
C24 C 1.1201(4) 0.1099(3) 1.0140(3) 0.0259(11) Uani 1 d . .
H24 H 1.0970(4) 0.1596(3) 1.0345(3) 0.034 Uiso 1 calc R .
C25 C 1.2021(4) 0.2515(3) 0.6943(2) 0.0193(9) Uani 1 d . .
C26 C 1.1798(4) 0.1640(3) 0.6711(2) 0.0225(10) Uani 1 d . .
H26 H 1.1124(4) 0.1362(3) 0.6711(2) 0.029 Uiso 1 calc R .
C27 C 1.2596(4) 0.1185(4) 0.6476(2) 0.0259(11) Uani 1 d . .
H27 H 1.2459(4) 0.0596(4) 0.6319(2) 0.034 Uiso 1 calc R .
C28 C 1.3592(4) 0.1601(4) 0.6475(3) 0.0269(11) Uani 1 d . .
H28 H 1.4123(4) 0.1291(4) 0.6316(3) 0.035 Uiso 1 calc R .
C29 C 1.3810(4) 0.2475(4) 0.6709(3) 0.0316(12) Uani 1 d . .
H29 H 1.4484(4) 0.2751(4) 0.6706(3) 0.041 Uiso 1 calc R .
C30 C 1.3019(4) 0.2941(3) 0.6947(2) 0.0242(11) Uani 1 d . .
H30 H 1.3158(4) 0.3529(3) 0.7107(2) 0.031 Uiso 1 calc R .
C31 C 1.0747(4) 0.3836(3) 0.6770(2) 0.0198(9) Uani 1 d . .
C32 C 0.9990(4) 0.3765(4) 0.6105(2) 0.0278(11) Uani 1 d . .
H32 H 0.9757(4) 0.3204(4) 0.5912(2) 0.036 Uiso 1 calc R .
C33 C 0.9586(5) 0.4536(4) 0.5730(3) 0.0364(14) Uani 1 d . .
H33 H 0.9074(5) 0.4497(4) 0.5284(3) 0.047 Uiso 1 calc R .
C34 C 0.9948(5) 0.5369(4) 0.6022(3) 0.0336(13) Uani 1 d . .
H34 H 0.9676(5) 0.5889(4) 0.5770(3) 0.044 Uiso 1 calc R .
C35 C 1.0709(5) 0.5432(4) 0.6684(3) 0.0321(12) Uani 1 d . .
H35 H 1.0951(5) 0.5993(4) 0.6875(3) 0.042 Uiso 1 calc R .
C36 C 1.1112(4) 0.4659(3) 0.7063(3) 0.0244(10) Uani 1 d . .
H36 H 1.1622(4) 0.4697(3) 0.7509(3) 0.032 Uiso 1 calc R .
B B 0.5038(5) 0.4774(4) 0.7692(3) 0.0302(13) Uani 1 d . .
F1 F 0.5398(3) 0.4417(2) 0.7157(2) 0.0445(8) Uani 1 d . .
F2 F 0.5655(3) 0.5534(3) 0.7954(2) 0.0641(12) Uani 1 d . .
F3 F 0.5175(4) 0.4137(3) 0.8214(2) 0.0761(15) Uani 1 d . .
F4 F 0.3896(3) 0.5000(2) 0.7458(2) 0.0339(7) Uani 1 d . .
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'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
O Mo1 C4 79.57(14) . . ?
O Mo1 C5 76.33(13) . . ?
C4 Mo1 C5 35.0(2) . . ?
O Mo1 Cl1 152.58(9) . . ?
C4 Mo1 Cl1 127.09(12) . . ?
C5 Mo1 Cl1 128.36(11) . . ?
O Mo1 Cl2 80.76(9) . . ?
C4 Mo1 Cl2 121.15(13) . . ?
C5 Mo1 Cl2 86.44(12) . . ?
Cl1 Mo1 Cl2 88.46(4) . . ?
O Mo1 Cl3 85.50(10) . . ?
C4 Mo1 Cl3 82.20(13) . . ?
C5 Mo1 Cl3 116.41(13) . . ?
Cl1 Mo1 Cl3 91.59(4) . . ?
Cl2 Mo1 Cl3 149.67(5) . . ?
O Mo1 C3 113.18(14) . . ?
C4 Mo1 C3 34.9(2) . . ?
C5 Mo1 C3 57.5(2) . . ?
Cl1 Mo1 C3 92.49(12) . . ?
Cl2 Mo1 C3 133.66(12) . . ?
Cl3 Mo1 C3 76.66(12) . . ?
O Mo1 C1 107.07(14) . . ?
C4 Mo1 C1 57.3(2) . . ?
C5 Mo1 C1 34.2(2) . . ?
Cl1 Mo1 C1 94.82(11) . . ?
Cl2 Mo1 C1 77.17(12) . . ?
Cl3 Mo1 C1 132.97(12) . . ?
C3 Mo1 C1 56.6(2) . . ?
O Mo1 C2 132.05(14) . . ?
C4 Mo1 C2 57.2(2) . . ?
C5 Mo1 C2 56.62(15) . . ?
Cl1 Mo1 C2 74.89(11) . . ?
Cl2 Mo1 C2 103.18(13) . . ?
Cl3 Mo1 C2 106.10(13) . . ?
C3 Mo1 C2 34.1(2) . . ?
C1 Mo1 C2 33.4(2) . . ?
O Mo1 P 74.37(9) . . ?
C4 Mo1 P 143.75(12) . . ?
C5 Mo1 P 148.99(11) . . ?
Cl1 Mo1 P 78.89(4) . . ?
Cl2 Mo1 P 79.12(4) . . ?
Cl3 Mo1 P 71.15(4) . . ?
C3 Mo1 P 146.30(12) . . ?
C1 Mo1 P 155.62(12) . . ?
C2 Mo1 P 153.58(11) . . ?
C13 P C12 105.7(2) . . ?
C13 P C19 104.1(2) . . ?
C12 P C19 105.2(2) . . ?
C13 P Mo1 117.5(2) . . ?
C12 P Mo1 98.5(2) . . ?
C19 P Mo1 123.6(2) . . ?
C11 O Mo1 128.8(3) . . ?
C11 N C25 123.4(4) . . ?
C11 N C31 119.6(4) . . ?
C25 N C31 117.0(3) . . ?
O C11 N 119.9(4) . . ?
O C11 C12 119.7(4) . . ?
N C11 C12 120.4(4) . . ?
C11 C12 P 107.8(3) . . ?
C5 C1 C2 108.2(4) . . ?
C5 C1 C6 125.6(4) . . ?
C2 C1 C6 125.7(4) . . ?
C5 C1 Mo1 69.4(3) . . ?
C2 C1 Mo1 74.4(3) . . ?
C6 C1 Mo1 128.1(3) . . ?
C1 C2 C3 107.6(4) . . ?
C1 C2 C7 124.7(5) . . ?
C3 C2 C7 127.2(5) . . ?
C1 C2 Mo1 72.2(3) . . ?
C3 C2 Mo1 70.3(3) . . ?
C7 C2 Mo1 129.6(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 127.6(5) . . ?
C2 C3 C8 124.0(5) . . ?
C4 C3 Mo1 69.8(3) . . ?
C2 C3 Mo1 75.6(3) . . ?
C8 C3 Mo1 127.7(4) . . ?
C5 C4 C3 108.0(4) . . ?
C5 C4 C9 125.8(4) . . ?
C3 C4 C9 125.8(5) . . ?
C5 C4 Mo1 73.3(3) . . ?
C3 C4 Mo1 75.4(3) . . ?
C9 C4 Mo1 122.9(3) . . ?
C4 C5 C1 108.5(4) . . ?
C4 C5 C10 126.7(4) . . ?
C1 C5 C10 124.2(5) . . ?
C4 C5 Mo1 71.6(3) . . ?
C1 C5 Mo1 76.4(3) . . ?
C10 C5 Mo1 125.2(3) . . ?
C14 C13 C18 118.4(5) . . ?
C14 C13 P 119.1(4) . . ?
C18 C13 P 122.4(4) . . ?
C15 C14 C13 120.7(5) . . ?
C16 C15 C14 120.4(5) . . ?
C15 C16 C17 119.9(5) . . ?
C16 C17 C18 120.4(5) . . ?
C17 C18 C13 120.2(5) . . ?
C24 C19 C20 119.9(4) . . ?
C24 C19 P 121.0(4) . . ?
C20 C19 P 119.1(4) . . ?
C19 C20 C21 119.6(5) . . ?
C22 C21 C20 120.1(5) . . ?
C21 C22 C23 120.8(5) . . ?
C22 C23 C24 119.6(5) . . ?
C19 C24 C23 120.0(5) . . ?
C26 C25 C30 121.6(4) . . ?
C26 C25 N 120.2(4) . . ?
C30 C25 N 118.2(4) . . ?
C25 C26 C27 118.9(5) . . ?
C28 C27 C26 120.3(5) . . ?
C27 C28 C29 120.6(4) . . ?
C28 C29 C30 119.9(5) . . ?
C25 C30 C29 118.8(5) . . ?
C36 C31 C32 121.3(5) . . ?
C36 C31 N 119.3(4) . . ?
C32 C31 N 119.5(4) . . ?
C33 C32 C31 119.4(5) . . ?
C32 C33 C34 119.7(5) . . ?
C35 C34 C33 120.5(5) . . ?
C34 C35 C36 120.0(5) . . ?
C31 C36 C35 119.2(5) . . ?
F1 B F2 110.0(5) . . ?
F1 B F3 108.8(5) . . ?
F2 B F3 110.3(5) . . ?
F1 B F4 111.0(4) . . ?
F2 B F4 108.8(5) . . ?
F3 B F4 108.0(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
Mo1 O 2.134(3) . ?
Mo1 C4 2.336(5) . ?
Mo1 C5 2.358(4) . ?
Mo1 Cl1 2.3794(12) . ?
Mo1 Cl2 2.3888(13) . ?
Mo1 Cl3 2.3955(14) . ?
Mo1 C3 2.409(5) . ?
Mo1 C1 2.449(5) . ?
Mo1 C2 2.478(5) . ?
Mo1 P 2.6039(13) . ?
P C13 1.816(5) . ?
P C12 1.830(4) . ?
P C19 1.832(5) . ?
O C11 1.263(5) . ?
N C11 1.331(6) . ?
N C25 1.451(6) . ?
N C31 1.458(6) . ?
C11 C12 1.501(6) . ?
C1 C5 1.415(6) . ?
C1 C2 1.418(7) . ?
C1 C6 1.488(7) . ?
C2 C3 1.435(7) . ?
C2 C7 1.475(7) . ?
C3 C4 1.423(7) . ?
C3 C8 1.493(7) . ?
C4 C5 1.413(7) . ?
C4 C9 1.494(7) . ?
C5 C10 1.495(6) . ?
C13 C14 1.386(7) . ?
C13 C18 1.395(7) . ?
C14 C15 1.384(7) . ?
C15 C16 1.364(7) . ?
C16 C17 1.375(8) . ?
C17 C18 1.383(8) . ?
C19 C24 1.385(6) . ?
C19 C20 1.385(7) . ?
C20 C21 1.397(7) . ?
C21 C22 1.367(8) . ?
C22 C23 1.379(8) . ?
C23 C24 1.393(7) . ?
C25 C26 1.384(6) . ?
C25 C30 1.386(7) . ?
C26 C27 1.384(6) . ?
C27 C28 1.379(7) . ?
C28 C29 1.383(8) . ?
C29 C30 1.391(7) . ?
C31 C36 1.377(7) . ?
C31 C32 1.387(7) . ?
C32 C33 1.381(7) . ?
C33 C34 1.389(8) . ?
C34 C35 1.382(8) . ?
C35 C36 1.387(7) . ?
B F1 1.377(7) . ?
B F2 1.379(7) . ?
B F3 1.380(7) . ?
B F4 1.391(7) . ?
