#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316624.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_4316624
loop_
_publ_author_name
'María Alonso'
'M. Angeles Alvarez'
'M. Esther García'
'Daniel García-Vivó'
'Miguel A. Ruiz'
_publ_section_title
;
 Chemistry of the Oxophosphinidene Ligand. 1. Electronic Structure of the
 Anionic Complexes [MCp{P(O)R*}(CO)2]- (M = Mo, W; R* = 2,4,6-C6H2tBu3)
 and Their Reactions with H+ and C-Based Electrophiles.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8962
_journal_page_last               8976
_journal_paper_doi               10.1021/ic101261f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C32 H39 Mo O4 P'
_chemical_formula_weight         614.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1829(15)
_cell_length_b                   13.0958(11)
_cell_length_c                   27.663(2)
_cell_measurement_temperature    173(2)
_cell_volume                     6224.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1215
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18694
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.505
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.874
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                3146
_reflns_number_total             7123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101261f_si_002_4.cif
_cod_data_source_block           comp8d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.12678(3) 0.75987(3) 0.101997(19) 0.03698(16) Uani 1 1 d . . .
C1 C 1.2060(3) 0.8367(4) 0.1389(3) 0.0525(19) Uani 1 1 d . . .
O1 O 1.2507(2) 0.8798(3) 0.16159(19) 0.0743(15) Uani 1 1 d . . .
C2 C 1.1623(3) 0.8460(4) 0.0489(3) 0.0558(18) Uani 1 1 d . . .
O2 O 1.1842(3) 0.8975(3) 0.0174(2) 0.0870(17) Uani 1 1 d . . .
C11 C 1.1673(7) 0.5995(5) 0.1300(4) 0.082(3) Uani 1 1 d . . .
H11 H 1.2074 0.5945 0.1535 0.098 Uiso 1 1 calc R . .
C12 C 1.1791(4) 0.5994(4) 0.0831(4) 0.061(2) Uani 1 1 d . . .
H12 H 1.2282 0.5939 0.0675 0.073 Uiso 1 1 calc R . .
C13 C 1.1072(8) 0.6090(4) 0.0603(3) 0.092(3) Uani 1 1 d . . .
H13 H 1.0970 0.6122 0.0265 0.110 Uiso 1 1 calc R . .
C14 C 1.0521(4) 0.6128(5) 0.0990(6) 0.109(5) Uani 1 1 d . . .
H14 H 0.9971 0.6183 0.0962 0.131 Uiso 1 1 calc R . .
C15 C 1.0935(8) 0.6072(5) 0.1400(5) 0.108(5) Uani 1 1 d . . .
H15 H 1.0721 0.6085 0.1717 0.130 Uiso 1 1 calc R . .
P3 P 1.03061(8) 0.86440(10) 0.11882(6) 0.0329(4) Uani 1 1 d . . .
O3 O 1.01436(17) 0.9895(2) 0.11250(14) 0.0353(10) Uani 1 1 d . . .
O4 O 1.1358(2) 1.0472(3) 0.12858(19) 0.0714(15) Uani 1 1 d . . .
C71 C 1.0389(3) 1.1650(4) 0.1030(2) 0.0345(13) Uani 1 1 d . . .
C72 C 0.9646(3) 1.1800(4) 0.0850(2) 0.0540(19) Uani 1 1 d . . .
H72 H 0.9310 1.1233 0.0803 0.065 Uiso 1 1 calc R . .
C73 C 0.9392(4) 1.2767(4) 0.0738(3) 0.074(2) Uani 1 1 d . . .
H73 H 0.8880 1.2866 0.0616 0.089 Uiso 1 1 calc R . .
C74 C 0.9877(4) 1.3596(4) 0.0803(2) 0.062(2) Uani 1 1 d . . .
H74 H 0.9697 1.4264 0.0731 0.074 Uiso 1 1 calc R . .
C75 C 1.0627(4) 1.3452(4) 0.0974(2) 0.0562(18) Uani 1 1 d . . .
H75 H 1.0963 1.4020 0.1017 0.067 Uiso 1 1 calc R . .
C76 C 1.0882(3) 1.2486(4) 0.1080(2) 0.0424(14) Uani 1 1 d . . .
H76 H 1.1401 1.2386 0.1188 0.051 Uiso 1 1 calc R . .
C77 C 1.0702(3) 1.0649(4) 0.1151(2) 0.0412(15) Uani 1 1 d . . .
C31 C 0.9358(3) 0.8218(4) 0.1411(2) 0.0274(13) Uani 1 1 d . . .
C32 C 0.8812(3) 0.7815(4) 0.10810(19) 0.0334(13) Uani 1 1 d D A .
C33 C 0.8288(3) 0.7082(4) 0.1255(2) 0.0419(15) Uani 1 1 d . . .
H33 H 0.7933 0.6778 0.1035 0.050 Uiso 1 1 calc R . .
C34 C 0.8268(3) 0.6779(4) 0.1741(2) 0.0422(15) Uani 1 1 d D B .
C35 C 0.8756(3) 0.7263(4) 0.2052(2) 0.0412(14) Uani 1 1 d . . .
H35 H 0.8728 0.7087 0.2385 0.049 Uiso 1 1 calc R . .
C36 C 0.9298(3) 0.8004(4) 0.1914(2) 0.0331(13) Uani 1 1 d . . .
C41 C 0.8682(3) 0.8090(4) 0.0547(2) 0.0444(15) Uani 1 1 d D . .
C42A C 0.9325(10) 0.8709(16) 0.0313(6) 0.060(9) Uani 0.40 1 d PD A 1
H42A H 0.9404 0.9342 0.0495 0.089 Uiso 0.40 1 calc PR A 1
H42B H 0.9179 0.8873 -0.0021 0.089 Uiso 0.40 1 calc PR A 1
H42C H 0.9808 0.8311 0.0312 0.089 Uiso 0.40 1 calc PR A 1
C43A C 0.7925(8) 0.8708(19) 0.0488(8) 0.16(2) Uani 0.40 1 d PD A 1
H43A H 0.7492 0.8332 0.0635 0.243 Uiso 0.40 1 calc PR A 1
H43B H 0.7819 0.8813 0.0144 0.243 Uiso 0.40 1 calc PR A 1
H43C H 0.7982 0.9371 0.0649 0.243 Uiso 0.40 1 calc PR A 1
C44A C 0.8577(16) 0.7131(13) 0.0236(6) 0.25(3) Uani 0.40 1 d PD A 1
H44A H 0.8986 0.6636 0.0315 0.372 Uiso 0.40 1 calc PR A 1
H44B H 0.8612 0.7315 -0.0106 0.372 Uiso 0.40 1 calc PR A 1
H44C H 0.8066 0.6828 0.0302 0.372 Uiso 0.40 1 calc PR A 1
C42B C 0.9142(7) 0.8973(11) 0.0341(5) 0.058(5) Uani 0.60 1 d PD A 2
H42D H 0.8992 0.9605 0.0506 0.087 Uiso 0.60 1 calc PR A 2
H42E H 0.9032 0.9037 -0.0005 0.087 Uiso 0.60 1 calc PR A 2
H42F H 0.9699 0.8849 0.0388 0.087 Uiso 0.65 1 calc PR A 2
C43B C 0.7816(6) 0.8364(14) 0.0486(5) 0.125(10) Uani 0.60 1 d PD A 2
H43D H 0.7498 0.7751 0.0536 0.187 Uiso 0.60 1 calc PR A 2
H43E H 0.7728 0.8630 0.0160 0.187 Uiso 0.60 1 calc PR A 2
H43F H 0.7672 0.8884 0.0725 0.187 Uiso 0.60 1 calc PR A 2
C44B C 0.8857(10) 0.7164(8) 0.0226(4) 0.094(6) Uani 0.60 1 d PD A 2
H44D H 0.9417 0.7022 0.0232 0.142 Uiso 0.60 1 calc PR A 2
H44E H 0.8694 0.7309 -0.0106 0.142 Uiso 0.60 1 calc PR A 2
H44F H 0.8573 0.6568 0.0348 0.142 Uiso 0.60 1 calc PR A 2
C51 C 0.7720(3) 0.5912(5) 0.1902(2) 0.066(2) Uani 1 1 d D . .
C52A C 0.8101(8) 0.4901(7) 0.1753(6) 0.083(7) Uani 0.65 1 d PD B 1
H52A H 0.8208 0.4911 0.1405 0.125 Uiso 0.65 1 calc PR B 1
H52B H 0.7749 0.4335 0.1828 0.125 Uiso 0.65 1 calc PR B 1
H52C H 0.8590 0.4813 0.1930 0.125 Uiso 0.65 1 calc PR B 1
C53A C 0.6932(5) 0.6013(11) 0.1640(6) 0.110(8) Uani 0.65 1 d PD B 1
H53A H 0.6707 0.6685 0.1708 0.166 Uiso 0.65 1 calc PR B 1
H53B H 0.6578 0.5479 0.1755 0.166 Uiso 0.65 1 calc PR B 1
H53C H 0.7011 0.5937 0.1291 0.166 Uiso 0.65 1 calc PR B 1
C54A C 0.7598(9) 0.5907(12) 0.2449(3) 0.111(8) Uani 0.65 1 d PD B 1
H54A H 0.8103 0.5851 0.2611 0.167 Uiso 0.65 1 calc PR B 1
H54B H 0.7270 0.5324 0.2538 0.167 Uiso 0.65 1 calc PR B 1
H54C H 0.7342 0.6543 0.2547 0.167 Uiso 0.65 1 calc PR B 1
C52B C 0.7940(14) 0.4944(11) 0.1614(9) 0.122(19) Uani 0.35 1 d PD B 2
H52D H 0.7868 0.5070 0.1268 0.183 Uiso 0.35 1 calc PR B 2
H52E H 0.7605 0.4376 0.1715 0.183 Uiso 0.35 1 calc PR B 2
H52F H 0.8485 0.4769 0.1678 0.183 Uiso 0.35 1 calc PR B 2
C53B C 0.6875(7) 0.6193(16) 0.1786(10) 0.103(15) Uani 0.35 1 d PD B 2
H53D H 0.6742 0.6838 0.1946 0.154 Uiso 0.35 1 calc PR B 2
H53E H 0.6528 0.5652 0.1902 0.154 Uiso 0.35 1 calc PR B 2
H53F H 0.6813 0.6270 0.1436 0.154 Uiso 0.35 1 calc PR B 2
C54B C 0.7808(14) 0.5676(19) 0.2439(5) 0.18(3) Uani 0.35 1 d PD B 2
H54D H 0.8339 0.5836 0.2543 0.269 Uiso 0.35 1 calc PR B 2
H54E H 0.7702 0.4950 0.2496 0.269 Uiso 0.35 1 calc PR B 2
H54F H 0.7438 0.6090 0.2624 0.269 Uiso 0.35 1 calc PR B 2
C61 C 0.9763(3) 0.8497(4) 0.2328(2) 0.0433(15) Uani 1 1 d . . .
C62 C 0.9195(4) 0.8757(6) 0.2746(2) 0.076(2) Uani 1 1 d . . .
H62A H 0.8780 0.9202 0.2625 0.114 Uiso 1 1 calc R . .
H62B H 0.9479 0.9108 0.3004 0.114 Uiso 1 1 calc R . .
H62C H 0.8967 0.8126 0.2873 0.114 Uiso 1 1 calc R . .
C63 C 1.0380(4) 0.7739(4) 0.2523(2) 0.063(2) Uani 1 1 d . . .
H63A H 1.0127 0.7092 0.2607 0.094 Uiso 1 1 calc R . .
H63B H 1.0627 0.8028 0.2811 0.094 Uiso 1 1 calc R . .
H63C H 1.0775 0.7618 0.2274 0.094 Uiso 1 1 calc R . .
C64 C 1.0173(3) 0.9512(4) 0.2204(2) 0.0540(18) Uani 1 1 d . . .
H64A H 1.0625 0.9376 0.1998 0.081 Uiso 1 1 calc R . .
H64B H 1.0344 0.9845 0.2503 0.081 Uiso 1 1 calc R . .
H64C H 0.9809 0.9960 0.2032 0.081 Uiso 1 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'
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'
Mo Mo -1.6832 0.6857 '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
C2 Mo1 C1 83.1(3) . . ?
C2 Mo1 P3 91.97(17) . . ?
C1 Mo1 P3 95.25(17) . . ?
C2 Mo1 C13 99.4(3) . . ?
C1 Mo1 C13 142.5(4) . . ?
P3 Mo1 C13 121.9(3) . . ?
C2 Mo1 C14 128.9(5) . . ?
C1 Mo1 C14 145.4(4) . . ?
P3 Mo1 C14 96.3(2) . . ?
C13 Mo1 C14 36.0(3) . . ?
C2 Mo1 C15 155.9(3) . . ?
C1 Mo1 C15 111.9(4) . . ?
P3 Mo1 C15 104.7(3) . . ?
C13 Mo1 C15 57.1(3) . . ?
C14 Mo1 C15 33.6(3) . . ?
C2 Mo1 C12 103.3(3) . . ?
C1 Mo1 C12 107.9(3) . . ?
P3 Mo1 C12 153.46(18) . . ?
C13 Mo1 C12 34.8(3) . . ?
C14 Mo1 C12 57.3(3) . . ?
C15 Mo1 C12 55.0(3) . . ?
C2 Mo1 C11 132.4(4) . . ?
C1 Mo1 C11 94.6(3) . . ?
P3 Mo1 C11 135.4(3) . . ?
C13 Mo1 C11 56.1(3) . . ?
C14 Mo1 C11 55.4(3) . . ?
C15 Mo1 C11 32.4(3) . . ?
C12 Mo1 C11 32.5(2) . . ?
O1 C1 Mo1 177.7(6) . . ?
O2 C2 Mo1 179.4(6) . . ?
C15 C11 C12 111.1(9) . . ?
C15 C11 Mo1 73.2(5) . . ?
C12 C11 Mo1 73.7(4) . . ?
C11 C12 C13 108.1(7) . . ?
C11 C12 Mo1 73.7(4) . . ?
C13 C12 Mo1 71.4(3) . . ?
C12 C13 C14 104.5(7) . . ?
C12 C13 Mo1 73.8(4) . . ?
C14 C13 Mo1 72.1(4) . . ?
C15 C14 C13 106.3(7) . . ?
C15 C14 Mo1 73.8(5) . . ?
C13 C14 Mo1 71.9(4) . . ?
C11 C15 C14 109.9(10) . . ?
C11 C15 Mo1 74.4(5) . . ?
C14 C15 Mo1 72.6(5) . . ?
O3 P3 C31 100.67(19) . . ?
O3 P3 Mo1 135.63(13) . . ?
C31 P3 Mo1 123.50(16) . . ?
C77 O3 P3 125.5(3) . . ?
C72 C71 C76 119.0(5) . . ?
C72 C71 C77 123.4(5) . . ?
C76 C71 C77 117.5(5) . . ?
C73 C72 C71 120.3(5) . . ?
C72 C73 C74 120.2(6) . . ?
C73 C74 C75 120.0(5) . . ?
C76 C75 C74 119.7(6) . . ?
C75 C76 C71 120.7(6) . . ?
O4 C77 O3 121.8(5) . . ?
O4 C77 C71 126.0(5) . . ?
O3 C77 C71 112.1(5) . . ?
C32 C31 C36 120.8(4) . . ?
C32 C31 P3 119.1(4) . . ?
C36 C31 P3 117.0(4) . . ?
C33 C32 C31 117.4(5) . . ?
C33 C32 C41 113.4(5) . . ?
C31 C32 C41 129.1(4) . . ?
C32 C33 C34 122.6(5) . . ?
C35 C34 C33 117.4(5) . . ?
C35 C34 C51 122.6(5) . . ?
C33 C34 C51 120.0(5) . . ?
C34 C35 C36 124.1(5) . . ?
C35 C36 C31 116.9(5) . . ?
C35 C36 C61 115.6(5) . . ?
C31 C36 C61 127.5(5) . . ?
C42B C41 C42A 18.0(13) . . ?
C42B C41 C44A 118.5(14) . . ?
C42A C41 C44A 106.5(8) . . ?
C42B C41 C44B 106.5(7) . . ?
C42A C41 C44B 91.8(14) . . ?
C44A C41 C44B 18.2(14) . . ?
C42B C41 C32 117.8(7) . . ?
C42A C41 C32 115.5(8) . . ?
C44A C41 C32 111.3(9) . . ?
C44B C41 C32 110.0(6) . . ?
C42B C41 C43B 106.6(7) . . ?
C42A C41 C43B 122.3(12) . . ?
C44A C41 C43B 90.9(14) . . ?
C44B C41 C43B 108.1(7) . . ?
C32 C41 C43B 107.5(6) . . ?
C42B C41 C43A 90.0(13) . . ?
C42A C41 C43A 106.9(7) . . ?
C44A C41 C43A 105.8(8) . . ?
C44B C41 C43A 121.4(13) . . ?
C32 C41 C43A 110.3(8) . . ?
C43B C41 C43A 18.2(14) . . ?
C54B C51 C54A 17.7(14) . . ?
C54B C51 C53B 110.2(8) . . ?
C54A C51 C53B 94.5(14) . . ?
C54B C51 C52A 92.6(14) . . ?
C54A C51 C52A 108.7(7) . . ?
C53B C51 C52A 123.8(13) . . ?
C54B C51 C34 111.7(9) . . ?
C54A C51 C34 111.9(7) . . ?
C53B C51 C34 110.0(8) . . ?
C52A C51 C34 107.4(6) . . ?
C54B C51 C53A 124.2(13) . . ?
C54A C51 C53A 110.2(7) . . ?
C53B C51 C53A 17.9(14) . . ?
C52A C51 C53A 108.8(7) . . ?
C34 C51 C53A 109.8(6) . . ?
C54B C51 C52B 108.1(8) . . ?
C54A C51 C52B 122.7(13) . . ?
C53B C51 C52B 108.8(8) . . ?
C52A C51 C52B 17.8(14) . . ?
C34 C51 C52B 107.9(9) . . ?
C53A C51 C52B 92.5(14) . . ?
C36 C61 C64 115.6(5) . . ?
C36 C61 C63 110.3(5) . . ?
C64 C61 C63 108.5(5) . . ?
C36 C61 C62 108.7(5) . . ?
C64 C61 C62 105.2(5) . . ?
C63 C61 C62 108.1(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 C2 1.950(7) . ?
Mo1 C1 1.976(6) . ?
Mo1 P3 2.1957(14) . ?
Mo1 C13 2.313(6) . ?
Mo1 C14 2.316(7) . ?
Mo1 C15 2.331(8) . ?
Mo1 C12 2.345(6) . ?
Mo1 C11 2.345(6) . ?
C1 O1 1.142(6) . ?
C2 O2 1.165(7) . ?
C11 C15 1.303(11) . ?
C11 C12 1.313(10) . ?
C12 C13 1.394(10) . ?
C13 C14 1.430(12) . ?
C14 C15 1.341(13) . ?
P3 O3 1.671(3) . ?
P3 C31 1.830(5) . ?
O3 C77 1.378(6) . ?
O4 C77 1.210(6) . ?
C71 C72 1.386(7) . ?
C71 C76 1.391(7) . ?
C71 C77 1.455(7) . ?
C72 C73 1.374(7) . ?
C73 C74 1.380(8) . ?
C74 C75 1.385(8) . ?
C75 C76 1.371(7) . ?
C31 C32 1.412(6) . ?
C31 C36 1.421(7) . ?
C32 C33 1.401(7) . ?
C32 C41 1.537(7) . ?
C33 C34 1.402(8) . ?
C34 C35 1.359(7) . ?
C34 C51 1.540(7) . ?
C35 C36 1.400(7) . ?
C36 C61 1.539(7) . ?
C41 C42B 1.512(9) . ?
C41 C42A 1.516(10) . ?
C41 C44A 1.532(11) . ?
C41 C44B 1.533(9) . ?
C41 C43B 1.539(10) . ?
C41 C43A 1.539(10) . ?
C51 C54B 1.527(11) . ?
C51 C54A 1.528(10) . ?
C51 C53B 1.533(11) . ?
C51 C52A 1.533(10) . ?
C51 C53A 1.541(10) . ?
C51 C52B 1.544(12) . ?
C61 C64 1.542(7) . ?
C61 C63 1.549(7) . ?
C61 C62 1.552(8) . ?
