#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:42:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009944.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_7009944
loop_
_publ_author_name
'Davies, John E.'
'Mays, Martin J.'
'Raithby, Paul R.'
'Sarveswaran, Koshala'
'Solan, Gregory A.'
_publ_section_title
;
 Synthesis of three-membered metallaphosphaheterocycles and their ring
 opening with Ph2PH on mixed-metal molybdenum--cobalt
 centres †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3331
_journal_paper_doi               10.1039/b004594m
_journal_year                    2000
_chemical_formula_sum            'C32 H34 Co Mo O4 P'
_chemical_formula_weight         668.43
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.989(4)
_cell_length_b                   12.810(7)
_cell_length_c                   21.045(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     2889(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       'omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6969
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -0.6%
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'v dark'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.218
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+1.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1019
_refine_ls_wR_factor_obs         0.0932
_reflns_number_observed          5319
_reflns_number_total             6629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004594m.txt
_cod_data_source_block           mm9804
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+1.0229P] 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^)+(0.0441P)^2^+1.0229P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2888.9(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009944
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 0.48915(2) 0.20220(2) 0.703912(12) 0.01941(8) Uani 1 d . .
Co1 Co 0.39574(4) 0.19444(3) 0.57487(2) 0.01803(10) Uani 1 d . .
P1 P 0.23245(7) 0.14239(6) 0.68072(3) 0.0178(2) Uani 1 d . .
O5 O 0.6904(2) 0.0321(2) 0.69460(14) 0.0459(7) Uani 1 d . .
C5 C 0.6151(3) 0.0947(3) 0.6940(2) 0.0301(7) Uani 1 d . .
O6 O 0.4708(3) -0.0203(2) 0.57207(13) 0.0460(7) Uani 1 d . .
C6 C 0.4434(3) 0.0658(3) 0.5762(2) 0.0303(7) Uani 1 d . .
O7 O 0.3275(2) 0.1892(2) 0.43381(11) 0.0425(7) Uani 1 d . .
C7 C 0.3521(3) 0.1926(2) 0.4897(2) 0.0263(7) Uani 1 d . .
O1 O 0.3473(2) 0.0783(2) 0.71342(10) 0.0217(4) Uani 1 d . .
C9 C 0.7474(4) 0.2456(4) 0.6209(3) 0.0610(14) Uani 1 d . .
H9A H 0.8211(13) 0.2660(13) 0.6049(15) 0.092 Uiso 1 calc R .
H9B H 0.7133(12) 0.1805(8) 0.5998(14) 0.092 Uiso 1 calc R .
H9C H 0.7711(24) 0.2351(19) 0.6682(3) 0.092 Uiso 1 calc R .
C10 C 0.7021(4) 0.4316(3) 0.6385(2) 0.0550(12) Uani 1 d . .
H10A H 0.7767(17) 0.4518(14) 0.6233(12) 0.082 Uiso 1 calc R .
H10B H 0.7241(27) 0.4211(8) 0.6858(3) 0.082 Uiso 1 calc R .
H10C H 0.6393(11) 0.4870(7) 0.6279(12) 0.082 Uiso 1 calc R .
C11 C 0.6288(4) 0.3487(4) 0.5310(2) 0.0523(11) Uani 1 d . .
H11A H 0.7084(6) 0.3667(24) 0.5200(3) 0.078 Uiso 1 calc R .
H11B H 0.5692(22) 0.4058(16) 0.5179(3) 0.078 Uiso 1 calc R .
H11C H 0.5958(28) 0.2847(8) 0.5079(2) 0.078 Uiso 1 calc R .
C8 C 0.6495(3) 0.3309(3) 0.6054(2) 0.0290(7) Uani 1 d . .
C4 C 0.5257(3) 0.3007(2) 0.62545(15) 0.0212(6) Uani 1 d . .
C3 C 0.4187(3) 0.3544(2) 0.59263(14) 0.0206(6) Uani 1 d . .
H3 H 0.4248(3) 0.4022(2) 0.55587(14) 0.025 Uiso 1 calc R .
C2 C 0.2963(3) 0.3220(2) 0.60082(14) 0.0187(6) Uani 1 d . .
C12 C 0.1784(3) 0.3783(2) 0.56399(14) 0.0213(6) Uani 1 d . .
C13 C 0.1778(3) 0.4861(2) 0.5961(2) 0.0320(7) Uani 1 d . .
H13A H 0.1807(23) 0.4773(2) 0.6427(3) 0.048 Uiso 1 calc R .
H13B H 0.1015(11) 0.5237(8) 0.5755(8) 0.048 Uiso 1 calc R .
H13C H 0.2508(12) 0.5261(7) 0.5905(10) 0.048 Uiso 1 calc R .
C14 C 0.0602(3) 0.3186(2) 0.5687(2) 0.0265(7) Uani 1 d . .
H14A H 0.0539(11) 0.3148(15) 0.6144(2) 0.040 Uiso 1 calc R .
H14B H 0.0640(10) 0.2478(6) 0.5516(10) 0.040 Uiso 1 calc R .
H14C H -0.0130(3) 0.3548(10) 0.5432(9) 0.040 Uiso 1 calc R .
C15 C 0.1774(3) 0.3942(3) 0.4918(2) 0.0311(7) Uani 1 d . .
H15A H 0.1667(23) 0.3267(4) 0.4694(3) 0.047 Uiso 1 calc R .
H15B H 0.2566(10) 0.4256(18) 0.4875(2) 0.047 Uiso 1 calc R .
H15C H 0.1083(14) 0.4406(15) 0.4721(3) 0.047 Uiso 1 calc R .
C1 C 0.3071(2) 0.2403(2) 0.64597(13) 0.0172(5) Uani 1 d . .
C81 C 0.5627(3) 0.3498(3) 0.7636(2) 0.0377(8) Uani 1 d . .
H81 H 0.5745(3) 0.4127(3) 0.7418(2) 0.045 Uiso 1 calc R .
C82 C 0.6505(4) 0.2703(4) 0.7810(2) 0.0487(11) Uani 1 d . .
H82 H 0.7328(4) 0.2697(4) 0.7737(2) 0.058 Uiso 1 calc R .
C83 C 0.5948(4) 0.1904(3) 0.8116(2) 0.0500(11) Uani 1 d . .
H83 H 0.6328(4) 0.1265(3) 0.8283(2) 0.060 Uiso 1 calc R .
C84 C 0.4729(4) 0.2231(3) 0.8127(2) 0.0377(8) Uani 1 d . .
H84 H 0.4138(4) 0.1850(3) 0.8302(2) 0.045 Uiso 1 calc R .
C85 C 0.4544(3) 0.3211(3) 0.7836(2) 0.0306(7) Uani 1 d . .
H85 H 0.3804(3) 0.3617(3) 0.7782(2) 0.037 Uiso 1 calc R .
C51 C 0.1511(3) 0.1935(2) 0.73971(14) 0.0212(6) Uani 1 d . .
C52 C 0.1057(3) 0.1240(3) 0.7801(2) 0.0307(7) Uani 1 d . .
H52 H 0.1182(3) 0.0510(3) 0.7763(2) 0.037 Uiso 1 calc R .
C53 C 0.0426(4) 0.1610(3) 0.8256(2) 0.0405(9) Uani 1 d . .
H53 H 0.0137(4) 0.1134(3) 0.8535(2) 0.049 Uiso 1 calc R .
C54 C 0.0215(3) 0.2663(3) 0.8306(2) 0.0373(8) Uani 1 d . .
H54 H -0.0237(3) 0.2909(3) 0.8612(2) 0.045 Uiso 1 calc R .
C55 C 0.0662(3) 0.3367(3) 0.7910(2) 0.0314(7) Uani 1 d . .
H55 H 0.0525(3) 0.4094(3) 0.7946(2) 0.038 Uiso 1 calc R .
C56 C 0.1311(3) 0.2996(2) 0.7462(2) 0.0252(6) Uani 1 d . .
H56 H 0.1624(3) 0.3477(2) 0.7194(2) 0.030 Uiso 1 calc R .
C61 C 0.1220(3) 0.0551(2) 0.63086(14) 0.0209(6) Uani 1 d . .
C62 C -0.0062(3) 0.0662(2) 0.62416(15) 0.0248(6) Uani 1 d . .
H62 H -0.0380(3) 0.1228(2) 0.64471(15) 0.030 Uiso 1 calc R .
C63 C -0.0876(3) -0.0051(3) 0.5876(2) 0.0313(7) Uani 1 d . .
H63 H -0.1750(3) 0.0027(3) 0.5831(2) 0.038 Uiso 1 calc R .
C64 C -0.0417(3) -0.0873(3) 0.5578(2) 0.0329(7) Uani 1 d . .
H64 H -0.0977(3) -0.1356(3) 0.5324(2) 0.039 Uiso 1 calc R .
C65 C 0.0858(3) -0.0999(3) 0.5647(2) 0.0313(7) Uani 1 d . .
H65 H 0.1171(3) -0.1571(3) 0.5444(2) 0.038 Uiso 1 calc R .
C66 C 0.1671(3) -0.0293(2) 0.60116(15) 0.0257(6) Uani 1 d . .
H66 H 0.2545(3) -0.0383(2) 0.60607(15) 0.031 Uiso 1 calc R .
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'
Co Co 0.3494 0.9721 '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'
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'
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
C5 Mo1 C1 132.44(12) . . ?
C5 Mo1 C4 94.08(13) . . ?
C1 Mo1 C4 75.22(11) . . ?
C5 Mo1 O1 91.86(12) . . ?
C1 Mo1 O1 68.76(9) . . ?
C4 Mo1 O1 135.81(9) . . ?
C5 Mo1 C82 83.77(15) . . ?
C1 Mo1 C82 142.12(14) . . ?
C4 Mo1 C82 94.15(15) . . ?
O1 Mo1 C82 130.03(13) . . ?
C5 Mo1 C83 81.28(14) . . ?
C1 Mo1 C83 140.48(14) . . ?
C4 Mo1 C83 129.96(15) . . ?
O1 Mo1 C83 94.23(14) . . ?
C82 Mo1 C83 35.8(2) . . ?
C5 Mo1 C81 117.00(14) . . ?
C1 Mo1 C81 106.91(12) . . ?
C4 Mo1 C81 80.67(13) . . ?
O1 Mo1 C81 133.57(11) . . ?
C82 Mo1 C81 35.25(15) . . ?
C83 Mo1 C81 58.81(15) . . ?
C5 Mo1 C84 112.63(14) . . ?
C1 Mo1 C84 105.31(12) . . ?
C4 Mo1 C84 137.45(12) . . ?
O1 Mo1 C84 77.96(11) . . ?
C82 Mo1 C84 58.75(15) . . ?
C83 Mo1 C84 35.17(14) . . ?
C81 Mo1 C84 58.07(13) . . ?
C5 Mo1 C85 138.22(13) . . ?
C1 Mo1 C85 88.84(11) . . ?
C4 Mo1 C85 104.50(12) . . ?
O1 Mo1 C85 99.60(10) . . ?
C82 Mo1 C85 58.21(14) . . ?
C83 Mo1 C85 58.03(13) . . ?
C81 Mo1 C85 34.77(12) . . ?
C84 Mo1 C85 34.39(12) . . ?
C5 Mo1 Co1 89.25(10) . . ?
C1 Mo1 Co1 48.47(7) . . ?
C4 Mo1 Co1 49.44(8) . . ?
O1 Mo1 Co1 86.96(5) . . ?
C82 Mo1 Co1 142.40(12) . . ?
C83 Mo1 Co1 170.48(11) . . ?
C81 Mo1 Co1 126.06(10) . . ?
C84 Mo1 Co1 153.52(10) . . ?
C85 Mo1 Co1 131.10(9) . . ?
C5 Mo1 P1 118.55(10) . . ?
C1 Mo1 P1 37.54(8) . . ?
C4 Mo1 P1 111.44(8) . . ?
O1 Mo1 P1 32.29(5) . . ?
C82 Mo1 P1 143.26(11) . . ?
C83 Mo1 P1 114.35(13) . . ?
C81 Mo1 P1 121.62(9) . . ?
C84 Mo1 P1 84.94(10) . . ?
C85 Mo1 P1 89.15(9) . . ?
Co1 Mo1 P1 71.07(3) . . ?
C6 Co1 C7 90.97(15) . . ?
C6 Co1 C1 117.00(13) . . ?
C7 Co1 C1 133.40(13) . . ?
C6 Co1 C4 116.29(15) . . ?
C7 Co1 C4 122.19(13) . . ?
C1 Co1 C4 79.78(11) . . ?
C6 Co1 C3 155.35(15) . . ?
C7 Co1 C3 101.05(13) . . ?
C1 Co1 C3 69.24(11) . . ?
C4 Co1 C3 39.34(11) . . ?
C6 Co1 C2 155.47(13) . . ?
C7 Co1 C2 103.67(13) . . ?
C1 Co1 C2 39.46(11) . . ?
C4 Co1 C2 72.38(11) . . ?
C3 Co1 C2 40.59(11) . . ?
C6 Co1 Mo1 88.40(11) . . ?
C7 Co1 Mo1 173.43(10) . . ?
C1 Co1 Mo1 52.12(8) . . ?
C4 Co1 Mo1 52.72(8) . . ?
C3 Co1 Mo1 77.21(8) . . ?
C2 Co1 Mo1 79.22(8) . . ?
O1 P1 C1 98.94(12) . . ?
O1 P1 C61 108.02(13) . . ?
C1 P1 C61 121.29(13) . . ?
O1 P1 C51 111.66(13) . . ?
C1 P1 C51 112.21(14) . . ?
C61 P1 C51 104.64(14) . . ?
O1 P1 Mo1 51.99(8) . . ?
C1 P1 Mo1 48.79(9) . . ?
C61 P1 Mo1 140.88(10) . . ?
C51 P1 Mo1 113.94(10) . . ?
O5 C5 Mo1 173.5(3) . . ?
O6 C6 Co1 174.7(3) . . ?
O7 C7 Co1 177.4(3) . . ?
P1 O1 Mo1 95.72(10) . . ?
C9 C8 C10 109.5(3) . . ?
C9 C8 C11 105.2(3) . . ?
C10 C8 C11 107.2(3) . . ?
C9 C8 C4 112.4(3) . . ?
C10 C8 C4 110.6(3) . . ?
C11 C8 C4 111.7(3) . . ?
C3 C4 C8 115.5(3) . . ?
C3 C4 Co1 70.4(2) . . ?
C8 C4 Co1 124.3(2) . . ?
C3 C4 Mo1 112.4(2) . . ?
C8 C4 Mo1 131.7(2) . . ?
Co1 C4 Mo1 77.83(10) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 Co1 70.2(2) . . ?
C2 C3 Co1 70.3(2) . . ?
C1 C2 C3 110.6(2) . . ?
C1 C2 C12 129.0(2) . . ?
C3 C2 C12 120.4(2) . . ?
C1 C2 Co1 67.9(2) . . ?
C3 C2 Co1 69.1(2) . . ?
C12 C2 Co1 131.5(2) . . ?
C14 C12 C15 108.1(3) . . ?
C14 C12 C2 111.5(2) . . ?
C15 C12 C2 112.6(2) . . ?
C14 C12 C13 109.5(3) . . ?
C15 C12 C13 108.5(3) . . ?
C2 C12 C13 106.6(2) . . ?
C2 C1 P1 147.5(2) . . ?
C2 C1 Co1 72.6(2) . . ?
P1 C1 Co1 116.42(15) . . ?
C2 C1 Mo1 118.8(2) . . ?
P1 C1 Mo1 93.68(12) . . ?
Co1 C1 Mo1 79.41(9) . . ?
C82 C81 C85 108.3(4) . . ?
C82 C81 Mo1 71.6(2) . . ?
C85 C81 Mo1 74.4(2) . . ?
C81 C82 C83 107.7(4) . . ?
C81 C82 Mo1 73.2(2) . . ?
C83 C82 Mo1 72.7(2) . . ?
C84 C83 C82 107.5(3) . . ?
C84 C83 Mo1 73.9(2) . . ?
C82 C83 Mo1 71.4(2) . . ?
C85 C84 C83 107.9(4) . . ?
C85 C84 Mo1 73.1(2) . . ?
C83 C84 Mo1 70.9(2) . . ?
C84 C85 C81 108.6(3) . . ?
C84 C85 Mo1 72.5(2) . . ?
C81 C85 Mo1 70.9(2) . . ?
C56 C51 C52 118.6(3) . . ?
C56 C51 P1 122.4(2) . . ?
C52 C51 P1 119.0(2) . . ?
C53 C52 C51 120.2(3) . . ?
C54 C53 C52 120.6(3) . . ?
C53 C54 C55 120.0(3) . . ?
C56 C55 C54 119.3(3) . . ?
C55 C56 C51 121.3(3) . . ?
C62 C61 C66 119.1(3) . . ?
C62 C61 P1 122.0(2) . . ?
C66 C61 P1 118.8(2) . . ?
C63 C62 C61 120.2(3) . . ?
C64 C63 C62 120.0(3) . . ?
C63 C64 C65 120.4(3) . . ?
C66 C65 C64 119.8(3) . . ?
C65 C66 C61 120.5(3) . . ?
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 C5 1.996(3) . ?
Mo1 C1 2.155(3) . ?
Mo1 C4 2.185(3) . ?
Mo1 O1 2.264(2) . ?
Mo1 C82 2.294(4) . ?
Mo1 C83 2.310(3) . ?
Mo1 C81 2.314(4) . ?
Mo1 C84 2.350(3) . ?
Mo1 C85 2.358(3) . ?
Mo1 Co1 2.6839(7) . ?
Mo1 P1 2.8588(13) . ?
Co1 C6 1.728(3) . ?
Co1 C7 1.751(3) . ?
Co1 C1 2.044(3) . ?
Co1 C4 2.086(3) . ?
Co1 C3 2.088(3) . ?
Co1 C2 2.104(3) . ?
P1 O1 1.535(2) . ?
P1 C1 1.745(3) . ?
P1 C61 1.806(3) . ?
P1 C51 1.806(3) . ?
O5 C5 1.149(4) . ?
O6 C6 1.152(4) . ?
O7 C7 1.147(4) . ?
C9 C8 1.518(5) . ?
C10 C8 1.519(5) . ?
C11 C8 1.548(5) . ?
C8 C4 1.560(4) . ?
C4 C3 1.405(4) . ?
C3 C2 1.454(4) . ?
C2 C1 1.401(4) . ?
C2 C12 1.534(4) . ?
C12 C14 1.530(4) . ?
C12 C15 1.531(4) . ?
C12 C13 1.538(4) . ?
C81 C82 1.395(6) . ?
C81 C85 1.397(5) . ?
C82 C83 1.417(6) . ?
C83 C84 1.408(6) . ?
C84 C85 1.392(5) . ?
C51 C56 1.388(4) . ?
C51 C52 1.397(4) . ?
C52 C53 1.385(5) . ?
C53 C54 1.377(5) . ?
C54 C55 1.389(5) . ?
C55 C56 1.386(4) . ?
C61 C62 1.392(4) . ?
C61 C66 1.393(4) . ?
C62 C63 1.386(4) . ?
C63 C64 1.377(5) . ?
C64 C65 1.386(5) . ?
C65 C66 1.379(4) . ?
