#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/27/7012710.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_7012710
loop_
_publ_author_name
'Pérez, Julio'
'Morales, Dolores'
'Riera, Víctor'
'Rodríguez, Amor'
'García-Granda, Santiago'
_publ_section_title
;
 Reactivity of the labile complex [MoCl(η3-allyl)(CO)2(NCMe)2] with
 diphosphanes
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1641
_journal_paper_doi               10.1039/b300350g
_journal_year                    2003
_chemical_formula_moiety         'C34 H35 Cl Mo O3 P2'
_chemical_formula_sum            'C34 H35 Cl Mo O3 P2'
_chemical_formula_weight         684.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 123.229(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.119(5)
_cell_length_b                   10.830(5)
_cell_length_c                   23.494(5)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3.49
_cell_volume                     3218(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collet (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0339153
_diffrn_orient_matrix_UB_12      0.0192657
_diffrn_orient_matrix_UB_13      -0.0392624
_diffrn_orient_matrix_UB_21      -0.0383669
_diffrn_orient_matrix_UB_22      -0.0588777
_diffrn_orient_matrix_UB_23      -0.0291683
_diffrn_orient_matrix_UB_31      -0.0425366
_diffrn_orient_matrix_UB_32      0.0684670
_diffrn_orient_matrix_UB_33      -0.0140352
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11578
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XABS (Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+1.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4952
_reflns_number_total             6058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300350g.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7012710
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo1 Mo 0.743126(17) 0.09532(2) 0.600413(11) 0.01835(9) Uani 1 1 d . . .
P2 P 0.80360(6) 0.26237(7) 0.69426(4) 0.01946(17) Uani 1 1 d . . .
Cl1 Cl 0.92377(6) 0.01406(7) 0.68994(4) 0.02973(18) Uani 1 1 d . . .
P1 P 0.86265(6) 0.26351(7) 0.60264(4) 0.01902(17) Uani 1 1 d . . .
C26 C 0.7796(3) 0.5008(3) 0.72933(16) 0.0265(7) Uani 1 1 d . . .
H26 H 0.8452 0.4882 0.7694 0.032 Uiso 1 1 calc R . .
C23 C 0.5833(2) 0.5386(3) 0.61045(16) 0.0281(7) Uani 1 1 d . . .
H23 H 0.5173 0.5514 0.5707 0.034 Uiso 1 1 calc R . .
O3 O 0.55011(17) 0.2157(2) 0.47240(11) 0.0324(5) Uani 1 1 d . . .
C11' C 0.7990(2) 0.4008(3) 0.55079(15) 0.0211(6) Uani 1 1 d . . .
C21 C 0.7332(2) 0.4065(3) 0.68149(15) 0.0200(6) Uani 1 1 d . . .
O2 O 0.7190(2) -0.0682(2) 0.48274(12) 0.0399(6) Uani 1 1 d . . .
C2 C 0.7304(2) -0.0090(3) 0.52741(16) 0.0271(7) Uani 1 1 d . . .
C1 C 0.9168(2) 0.3099(3) 0.69075(14) 0.0229(6) Uani 1 1 d . . .
H1A H 0.9298 0.3981 0.6975 0.027 Uiso 1 1 calc R . .
H1B H 0.9807 0.2650 0.7229 0.027 Uiso 1 1 calc R . .
C11 C 0.9759(2) 0.2375(3) 0.59612(14) 0.0217(6) Uani 1 1 d . . .
C3 C 0.6224(2) 0.1732(3) 0.52156(16) 0.0246(7) Uani 1 1 d . . .
O1 O 0.4593(2) 0.5324(2) 0.74945(13) 0.0481(7) Uani 1 1 d . . .
C12 C 0.9960(3) 0.1209(3) 0.58075(16) 0.0288(7) Uani 1 1 d . . .
H12 H 0.9506 0.0556 0.5728 0.035 Uiso 1 1 calc R . .
C21' C 0.8505(2) 0.2257(3) 0.78197(15) 0.0223(6) Uani 1 1 d . . .
C16 C 1.0448(2) 0.3347(3) 0.60768(15) 0.0274(7) Uani 1 1 d . . .
H16 H 1.0318 0.4130 0.6178 0.033 Uiso 1 1 calc R . .
C5 C 0.6748(3) -0.0169(3) 0.64650(16) 0.0276(7) Uani 1 1 d . . .
H5 H 0.7114 -0.0162 0.6937 0.033 Uiso 1 1 calc R . .
C22' C 0.9536(3) 0.2460(3) 0.83699(15) 0.0293(7) Uani 1 1 d . . .
H22' H 1.0043 0.2763 0.8298 0.035 Uiso 1 1 calc R . .
C14' C 0.6897(3) 0.6005(3) 0.46578(18) 0.0340(8) Uani 1 1 d . . .
H14' H 0.6529 0.6672 0.4376 0.041 Uiso 1 1 calc R . .
C22 C 0.6334(2) 0.4261(3) 0.62154(15) 0.0252(7) Uani 1 1 d . . .
H22 H 0.6011 0.3634 0.5894 0.030 Uiso 1 1 calc R . .
C26' C 0.7760(3) 0.1801(3) 0.79389(16) 0.0288(7) Uani 1 1 d . . .
H26' H 0.7071 0.1658 0.7575 0.035 Uiso 1 1 calc R . .
C15' C 0.7562(3) 0.6174(3) 0.53492(18) 0.0344(8) Uani 1 1 d . . .
H15' H 0.7645 0.6959 0.5533 0.041 Uiso 1 1 calc R . .
C12' C 0.7319(2) 0.3845(3) 0.48021(15) 0.0245(7) Uani 1 1 d . . .
H12' H 0.7240 0.3064 0.4616 0.029 Uiso 1 1 calc R . .
C13' C 0.6776(3) 0.4828(3) 0.43828(17) 0.0305(7) Uani 1 1 d . . .
H13' H 0.6329 0.4708 0.3916 0.037 Uiso 1 1 calc R . .
C16' C 0.8108(3) 0.5193(3) 0.57738(17) 0.0293(7) Uani 1 1 d . . .
H16' H 0.8557 0.5321 0.6240 0.035 Uiso 1 1 calc R . .
C24 C 0.6307(3) 0.6323(3) 0.65809(16) 0.0294(7) Uani 1 1 d . . .
H24 H 0.5968 0.7080 0.6501 0.035 Uiso 1 1 calc R . .
C15 C 1.1320(3) 0.3148(3) 0.60414(17) 0.0330(8) Uani 1 1 d . . .
H15 H 1.1778 0.3796 0.6121 0.040 Uiso 1 1 calc R . .
C4 C 0.6955(3) -0.1045(3) 0.61194(17) 0.0288(7) Uani 1 1 d . . .
H4A H 0.6349 -0.1413 0.5718 0.035 Uiso 1 1 calc R . .
H4B H 0.7527 -0.1621 0.6394 0.035 Uiso 1 1 calc R . .
C13 C 1.0836(3) 0.1022(3) 0.57735(17) 0.0321(8) Uani 1 1 d . . .
H13 H 1.0970 0.0241 0.5673 0.038 Uiso 1 1 calc R . .
C6 C 0.5957(2) 0.0707(3) 0.60645(17) 0.0280(7) Uani 1 1 d . . .
H6A H 0.5833 0.1341 0.6305 0.034 Uiso 1 1 calc R . .
H6B H 0.5317 0.0404 0.5659 0.034 Uiso 1 1 calc R . .
C25' C 0.8038(3) 0.1557(3) 0.85953(17) 0.0355(8) Uani 1 1 d . . .
H25' H 0.7536 0.1255 0.8672 0.043 Uiso 1 1 calc R . .
C8 C 0.6279(3) 0.4412(4) 0.8200(2) 0.0465(10) Uani 1 1 d . . .
H8A H 0.6529 0.4199 0.7911 0.056 Uiso 1 1 calc R . .
H8B H 0.6875 0.4440 0.8670 0.056 Uiso 1 1 calc R . .
C23' C 0.9803(3) 0.2209(4) 0.90228(17) 0.0387(9) Uani 1 1 d . . .
H23' H 1.0492 0.2342 0.9390 0.046 Uiso 1 1 calc R . .
C14 C 1.1511(2) 0.1984(3) 0.58881(16) 0.0326(8) Uani 1 1 d . . .
H14 H 1.2096 0.1851 0.5862 0.039 Uiso 1 1 calc R . .
C25 C 0.7290(3) 0.6132(3) 0.71788(16) 0.0299(7) Uani 1 1 d . . .
H25 H 0.7606 0.6758 0.7501 0.036 Uiso 1 1 calc R . .
C7 C 0.5679(3) 0.5626(4) 0.7986(2) 0.0435(9) Uani 1 1 d . . .
H7A H 0.5750 0.6040 0.8375 0.052 Uiso 1 1 calc R . .
H7B H 0.5950 0.6167 0.7786 0.052 Uiso 1 1 calc R . .
C9 C 0.5452(3) 0.3523(4) 0.8110(2) 0.0586(12) Uani 1 1 d . . .
H9A H 0.5404 0.3519 0.8505 0.070 Uiso 1 1 calc R . .
H9B H 0.5598 0.2692 0.8029 0.070 Uiso 1 1 calc R . .
C10 C 0.4454(3) 0.4027(4) 0.7493(2) 0.0475(10) Uani 1 1 d . . .
H10A H 0.4342 0.3663 0.7081 0.057 Uiso 1 1 calc R . .
H10B H 0.3848 0.3841 0.7517 0.057 Uiso 1 1 calc R . .
C24' C 0.9058(3) 0.1763(3) 0.91339(17) 0.0386(9) Uani 1 1 d . . .
H24' H 0.9246 0.1599 0.9575 0.046 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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
C3 Mo1 C2 80.01(13) . . ?
C3 Mo1 C5 104.91(13) . . ?
C2 Mo1 C5 105.10(13) . . ?
C3 Mo1 C6 71.12(12) . . ?
C2 Mo1 C6 110.33(12) . . ?
C5 Mo1 C6 35.98(12) . . ?
C3 Mo1 C4 108.90(12) . . ?
C2 Mo1 C4 71.44(13) . . ?
C5 Mo1 C4 35.38(12) . . ?
C6 Mo1 C4 61.43(12) . . ?
C3 Mo1 Cl1 165.82(9) . . ?
C2 Mo1 Cl1 94.03(9) . . ?
C5 Mo1 Cl1 89.03(9) . . ?
C6 Mo1 Cl1 123.05(9) . . ?
C4 Mo1 Cl1 80.92(9) . . ?
C3 Mo1 P1 89.68(9) . . ?
C2 Mo1 P1 99.06(9) . . ?
C5 Mo1 P1 153.51(9) . . ?
C6 Mo1 P1 140.71(8) . . ?
C4 Mo1 P1 156.64(8) . . ?
Cl1 Mo1 P1 78.49(4) . . ?
C3 Mo1 P2 102.52(9) . . ?
C2 Mo1 P2 163.12(9) . . ?
C5 Mo1 P2 90.49(9) . . ?
C6 Mo1 P2 86.06(9) . . ?
C4 Mo1 P2 122.16(9) . . ?
Cl1 Mo1 P2 79.56(3) . . ?
P1 Mo1 P2 64.47(3) . . ?
C21' P2 C21 101.76(13) . . ?
C21' P2 C1 108.60(14) . . ?
C21 P2 C1 103.17(14) . . ?
C21' P2 Mo1 123.14(10) . . ?
C21 P2 Mo1 123.72(10) . . ?
C1 P2 Mo1 93.47(10) . . ?
C11 P1 C11' 104.20(14) . . ?
C11 P1 C1 106.20(13) . . ?
C11' P1 C1 106.05(14) . . ?
C11 P1 Mo1 125.22(10) . . ?
C11' P1 Mo1 117.40(10) . . ?
C1 P1 Mo1 95.29(10) . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C16' C11' C12' 118.5(3) . . ?
C16' C11' P1 124.0(2) . . ?
C12' C11' P1 117.5(2) . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 P2 120.4(2) . . ?
C22 C21 P2 120.3(2) . . ?
O2 C2 Mo1 177.3(3) . . ?
P1 C1 P2 97.12(14) . . ?
P1 C1 H1A 112.3 . . ?
P2 C1 H1A 112.3 . . ?
P1 C1 H1B 112.3 . . ?
P2 C1 H1B 112.3 . . ?
H1A C1 H1B 109.9 . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 120.7(2) . . ?
C16 C11 P1 120.1(2) . . ?
O3 C3 Mo1 176.9(3) . . ?
C10 O1 C7 109.2(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C26' C21' C22' 119.1(3) . . ?
C26' C21' P2 116.7(2) . . ?
C22' C21' P2 124.1(2) . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 Mo1 77.01(18) . . ?
C6 C5 Mo1 75.96(18) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
Mo1 C5 H5 116.5 . . ?
C23' C22' C21' 119.8(3) . . ?
C23' C22' H22' 120.1 . . ?
C21' C22' H22' 120.1 . . ?
C15' C14' C13' 119.6(3) . . ?
C15' C14' H14' 120.2 . . ?
C13' C14' H14' 120.2 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C25' C26' C21' 120.5(3) . . ?
C25' C26' H26' 119.8 . . ?
C21' C26' H26' 119.8 . . ?
C14' C15' C16' 120.8(3) . . ?
C14' C15' H15' 119.6 . . ?
C16' C15' H15' 119.6 . . ?
C13' C12' C11' 120.7(3) . . ?
C13' C12' H12' 119.6 . . ?
C11' C12' H12' 119.6 . . ?
C12' C13' C14' 120.0(3) . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C16' C11' 120.4(3) . . ?
C15' C16' H16' 119.8 . . ?
C11' C16' H16' 119.8 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C5 C4 Mo1 67.62(17) . . ?
C5 C4 H4A 116.9 . . ?
Mo1 C4 H4A 116.9 . . ?
C5 C4 H4B 116.9 . . ?
Mo1 C4 H4B 116.9 . . ?
H4A C4 H4B 113.9 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C5 C6 Mo1 68.05(17) . . ?
C5 C6 H6A 116.9 . . ?
Mo1 C6 H6A 116.9 . . ?
C5 C6 H6B 116.9 . . ?
Mo1 C6 H6B 116.9 . . ?
H6A C6 H6B 113.9 . . ?
C24' C25' C26' 119.8(3) . . ?
C24' C25' H25' 120.1 . . ?
C26' C25' H25' 120.1 . . ?
C9 C8 C7 102.0(3) . . ?
C9 C8 H8A 111.4 . . ?
C7 C8 H8A 111.4 . . ?
C9 C8 H8B 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.2 . . ?
C24' C23' C22' 120.5(3) . . ?
C24' C23' H23' 119.7 . . ?
C22' C23' H23' 119.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
O1 C7 C8 106.4(3) . . ?
O1 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
O1 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.6 . . ?
C8 C9 C10 102.8(3) . . ?
C8 C9 H9A 111.2 . . ?
C10 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C10 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
O1 C10 C9 106.7(3) . . ?
O1 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C23' C24' C25' 120.3(3) . . ?
C23' C24' H24' 119.8 . . ?
C25' C24' H24' 119.8 . . ?
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 C3 1.941(3) . ?
Mo1 C2 1.973(3) . ?
Mo1 C5 2.223(3) . ?
Mo1 C6 2.325(3) . ?
Mo1 C4 2.343(3) . ?
Mo1 Cl1 2.5223(10) . ?
Mo1 P1 2.5461(11) . ?
Mo1 P2 2.6003(10) . ?
P2 C21' 1.818(3) . ?
P2 C21 1.819(3) . ?
P2 C1 1.832(3) . ?
P1 C11 1.822(3) . ?
P1 C11' 1.827(3) . ?
P1 C1 1.830(3) . ?
C26 C25 1.383(4) . ?
C26 C21 1.391(4) . ?
C26 H26 0.9300 . ?
C23 C22 1.382(4) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
O3 C3 1.165(4) . ?
C11' C16' 1.395(4) . ?
C11' C12' 1.402(4) . ?
C21 C22 1.406(4) . ?
O2 C2 1.159(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 C12 1.392(4) . ?
C11 C16 1.398(4) . ?
O1 C10 1.420(5) . ?
O1 C7 1.435(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C21' C26' 1.391(4) . ?
C21' C22' 1.393(4) . ?
C16 C15 1.384(4) . ?
C16 H16 0.9300 . ?
C5 C4 1.392(5) . ?
C5 C6 1.408(5) . ?
C5 H5 0.9300 . ?
C22' C23' 1.383(5) . ?
C22' H22' 0.9300 . ?
C14' C15' 1.376(5) . ?
C14' C13' 1.396(5) . ?
C14' H14' 0.9300 . ?
C22 H22 0.9300 . ?
C26' C25' 1.384(4) . ?
C26' H26' 0.9300 . ?
C15' C16' 1.380(5) . ?
C15' H15' 0.9300 . ?
C12' C13' 1.375(4) . ?
C12' H12' 0.9300 . ?
C13' H13' 0.9300 . ?
C16' H16' 0.9300 . ?
C24 C25 1.392(5) . ?
C24 H24 0.9300 . ?
C15 C14 1.384(5) . ?
C15 H15 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C25' C24' 1.375(5) . ?
C25' H25' 0.9300 . ?
C8 C9 1.498(6) . ?
C8 C7 1.519(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C23' C24' 1.375(5) . ?
C23' H23' 0.9300 . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.509(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C24' H24' 0.9300 . ?
