#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:23:51 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179967 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/61/7026133.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_7026133
loop_
_publ_author_name
'Langer, Jens'
'Fabra, María José'
'García-Orduña, Pilar'
'Lahoz, Fernando J.'
'Görls, Helmar'
'Oro, Luis A.'
'Westerhausen, Matthias'
_publ_section_title
;
 An iridium-mediated C-H activation/CO2-carboxylation reaction of
 1,1-bisdiphenylphosphinomethane.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7813
_journal_page_last               7821
_journal_paper_doi               10.1039/c0dt00230e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C52 H49 Cl Ir O P4'
_chemical_formula_weight         1041.44
_chemical_name_systematic
;
?
;
_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                 94.868(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9857(3)
_cell_length_b                   21.0322(6)
_cell_length_c                   21.3775(7)
_cell_measurement_temperature    183(2)
_cell_volume                     4473.5(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.1292
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30048
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²+0.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                6285
_reflns_number_total             10210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00230e.txt
_cod_data_source_block           FO3581
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NONE' changed to 'none'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7026133
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
Ir1 Ir 0.77825(3) 0.129623(12) 0.183051(13) 0.02327(9) Uani 1 1 d .
H1IR H 0.7544 0.1274 0.2562 0.035 Uiso 1 1 d .
Cl1 Cl 0.8170(2) 0.13172(10) 0.06845(8) 0.0376(4) Uani 1 1 d .
P1 P 0.6205(2) 0.04758(9) 0.17421(9) 0.0258(4) Uani 1 1 d .
P2 P 0.5600(2) 0.16973(9) 0.17194(9) 0.0261(4) Uani 1 1 d .
P3 P 0.9949(2) 0.08984(9) 0.20508(9) 0.0256(4) Uani 1 1 d .
P4 P 0.9277(2) 0.21392(9) 0.20058(9) 0.0268(4) Uani 1 1 d .
C1 C 0.4819(8) 0.0968(4) 0.1694(4) 0.0335(18) Uani 1 1 d .
H1A H 0.3889 0.0865 0.1662 0.040 Uiso 1 1 calc R
C2 C 0.6195(8) -0.0107(3) 0.1106(3) 0.0322(18) Uani 1 1 d .
C3 C 0.7384(9) -0.0357(4) 0.0917(4) 0.039(2) Uani 1 1 d .
H3A H 0.8226 -0.0212 0.1104 0.047 Uiso 1 1 calc R
C4 C 0.7333(11) -0.0817(4) 0.0457(4) 0.046(2) Uani 1 1 d .
H4A H 0.8146 -0.1000 0.0340 0.055 Uiso 1 1 calc R
C5 C 0.6147(11) -0.1013(4) 0.0169(4) 0.049(2) Uani 1 1 d .
H5A H 0.6130 -0.1318 -0.0158 0.058 Uiso 1 1 calc R
C6 C 0.4980(11) -0.0771(4) 0.0350(4) 0.051(2) Uani 1 1 d .
H6A H 0.4147 -0.0917 0.0153 0.061 Uiso 1 1 calc R
C7 C 0.4986(10) -0.0307(4) 0.0824(4) 0.043(2) Uani 1 1 d .
H7A H 0.4167 -0.0136 0.0945 0.051 Uiso 1 1 calc R
C8 C 0.6218(8) -0.0076(3) 0.2413(3) 0.0278(17) Uani 1 1 d .
C9 C 0.7311(9) -0.0459(4) 0.2580(4) 0.041(2) Uani 1 1 d .
H9A H 0.8071 -0.0442 0.2341 0.049 Uiso 1 1 calc R
C10 C 0.7321(10) -0.0866(4) 0.3086(4) 0.048(2) Uani 1 1 d .
H10A H 0.8094 -0.1118 0.3200 0.058 Uiso 1 1 calc R
C11 C 0.6224(11) -0.0910(4) 0.3426(4) 0.051(3) Uani 1 1 d .
H11A H 0.6226 -0.1194 0.3772 0.062 Uiso 1 1 calc R
C12 C 0.5118(12) -0.0538(4) 0.3262(4) 0.059(3) Uani 1 1 d .
H12A H 0.4348 -0.0569 0.3492 0.071 Uiso 1 1 calc R
C13 C 0.5120(9) -0.0115(4) 0.2761(4) 0.041(2) Uani 1 1 d .
H13A H 0.4359 0.0148 0.2658 0.049 Uiso 1 1 calc R
C14 C 0.5024(8) 0.2229(3) 0.1076(3) 0.0296(17) Uani 1 1 d .
C15 C 0.3664(9) 0.2318(4) 0.0938(4) 0.045(2) Uani 1 1 d .
H15A H 0.3048 0.2092 0.1170 0.054 Uiso 1 1 calc R
C16 C 0.3180(10) 0.2731(4) 0.0469(4) 0.046(2) Uani 1 1 d .
H16A H 0.2239 0.2793 0.0386 0.055 Uiso 1 1 calc R
C17 C 0.4062(10) 0.3049(4) 0.0124(4) 0.048(2) Uani 1 1 d .
H17A H 0.3735 0.3324 -0.0207 0.057 Uiso 1 1 calc R
C18 C 0.5397(11) 0.2969(5) 0.0257(4) 0.058(3) Uani 1 1 d .
H18A H 0.6003 0.3205 0.0027 0.070 Uiso 1 1 calc R
C19 C 0.5908(9) 0.2553(4) 0.0721(4) 0.047(2) Uani 1 1 d .
H19A H 0.6850 0.2490 0.0796 0.057 Uiso 1 1 calc R
C20 C 0.5193(7) 0.2181(3) 0.2390(3) 0.0258(16) Uani 1 1 d .
C21 C 0.4843(9) 0.1885(4) 0.2925(4) 0.039(2) Uani 1 1 d .
H21A H 0.4727 0.1437 0.2931 0.047 Uiso 1 1 calc R
C22 C 0.4659(11) 0.2244(5) 0.3460(4) 0.055(3) Uani 1 1 d .
H22A H 0.4411 0.2036 0.3827 0.065 Uiso 1 1 calc R
C23 C 0.4827(10) 0.2885(5) 0.3469(5) 0.055(3) Uani 1 1 d .
H23A H 0.4689 0.3124 0.3835 0.066 Uiso 1 1 calc R
C24 C 0.5200(10) 0.3183(4) 0.2939(4) 0.047(2) Uani 1 1 d .
H24A H 0.5334 0.3630 0.2942 0.056 Uiso 1 1 calc R
C25 C 0.5382(9) 0.2840(4) 0.2404(4) 0.041(2) Uani 1 1 d .
H25A H 0.5639 0.3053 0.2041 0.049 Uiso 1 1 calc R
C26 C 1.0759(8) 0.1653(3) 0.1845(4) 0.0302(17) Uani 1 1 d .
H26A H 1.1569 0.1755 0.2127 0.036 Uiso 1 1 calc R
H26B H 1.0967 0.1671 0.1401 0.036 Uiso 1 1 calc R
C27 C 1.0700(7) 0.0252(3) 0.1638(3) 0.0277(16) Uani 1 1 d .
C28 C 1.0874(8) 0.0306(4) 0.0996(4) 0.0363(19) Uani 1 1 d .
H28A H 1.0696 0.0700 0.0788 0.044 Uiso 1 1 calc R
C29 C 1.1304(9) -0.0210(4) 0.0664(4) 0.039(2) Uani 1 1 d .
H29A H 1.1406 -0.0171 0.0228 0.047 Uiso 1 1 calc R
C30 C 1.1585(9) -0.0779(4) 0.0964(4) 0.042(2) Uani 1 1 d .
H30A H 1.1875 -0.1134 0.0736 0.051 Uiso 1 1 calc R
C31 C 1.1445(10) -0.0833(4) 0.1598(4) 0.049(2) Uani 1 1 d .
H31A H 1.1654 -0.1224 0.1807 0.058 Uiso 1 1 calc R
C32 C 1.0998(9) -0.0318(4) 0.1932(4) 0.0367(19) Uani 1 1 d .
H32A H 1.0898 -0.0360 0.2368 0.044 Uiso 1 1 calc R
C33 C 1.0530(8) 0.0777(3) 0.2865(3) 0.0279(16) Uani 1 1 d .
C34 C 0.9671(8) 0.0690(4) 0.3331(4) 0.0341(19) Uani 1 1 d .
H34A H 0.8730 0.0664 0.3220 0.041 Uiso 1 1 calc R
C35 C 1.0152(8) 0.0639(4) 0.3956(4) 0.0377(19) Uani 1 1 d .
H35A H 0.9543 0.0574 0.4268 0.045 Uiso 1 1 calc R
C36 C 1.1531(9) 0.0683(4) 0.4128(4) 0.039(2) Uani 1 1 d .
H36A H 1.1856 0.0664 0.4558 0.047 Uiso 1 1 calc R
C37 C 1.2415(9) 0.0756(4) 0.3676(4) 0.039(2) Uani 1 1 d .
H37A H 1.3355 0.0777 0.3788 0.046 Uiso 1 1 calc R
C38 C 1.1913(8) 0.0798(4) 0.3052(4) 0.0351(19) Uani 1 1 d .
H38A H 1.2528 0.0842 0.2739 0.042 Uiso 1 1 calc R
C39 C 0.9619(8) 0.2410(3) 0.2809(3) 0.0292(17) Uani 1 1 d .
C40 C 0.8623(9) 0.2354(3) 0.3239(4) 0.0351(19) Uani 1 1 d .
H40A H 0.7760 0.2191 0.3103 0.042 Uiso 1 1 calc R
C41 C 0.8905(10) 0.2538(4) 0.3859(4) 0.045(2) Uani 1 1 d .
H41A H 0.8238 0.2497 0.4148 0.054 Uiso 1 1 calc R
C42 C 1.0140(11) 0.2776(4) 0.4055(4) 0.053(3) Uani 1 1 d .
H42A H 1.0329 0.2896 0.4482 0.064 Uiso 1 1 calc R
C43 C 1.1120(10) 0.2846(5) 0.3640(4) 0.052(2) Uani 1 1 d .
H43A H 1.1976 0.3013 0.3782 0.063 Uiso 1 1 calc R
C44 C 1.0855(9) 0.2675(4) 0.3022(4) 0.041(2) Uani 1 1 d .
H44A H 1.1522 0.2738 0.2736 0.049 Uiso 1 1 calc R
C45 C 0.9294(7) 0.2859(4) 0.1526(3) 0.0286(17) Uani 1 1 d .
C46 C 0.8875(9) 0.3429(4) 0.1743(4) 0.041(2) Uani 1 1 d .
H46A H 0.8633 0.3459 0.2162 0.049 Uiso 1 1 calc R
C47 C 0.8795(9) 0.3965(4) 0.1362(4) 0.044(2) Uani 1 1 d .
H47A H 0.8490 0.4357 0.1520 0.053 Uiso 1 1 calc R
C48 C 0.9155(9) 0.3929(4) 0.0761(4) 0.043(2) Uani 1 1 d .
H48A H 0.9127 0.4299 0.0505 0.052 Uiso 1 1 calc R
C49 C 0.9559(10) 0.3356(4) 0.0523(4) 0.046(2) Uani 1 1 d .
H49A H 0.9791 0.3326 0.0103 0.056 Uiso 1 1 calc R
C50 C 0.9621(9) 0.2820(4) 0.0911(4) 0.040(2) Uani 1 1 d .
H50A H 0.9892 0.2423 0.0750 0.048 Uiso 1 1 calc R
O1D O 0.5427(6) 0.0574(3) 0.4423(3) 0.0497(16) Uani 1 1 d .
C1D C 0.5667(9) 0.0107(5) 0.4894(4) 0.050(2) Uani 1 1 d .
H1DA H 0.6233 0.0286 0.5255 0.060 Uiso 1 1 calc R
H1DB H 0.6146 -0.0259 0.4727 0.060 Uiso 1 1 calc R
C2D C 0.6603(10) 0.0741(5) 0.4157(5) 0.059(3) Uani 1 1 d .
H2DA H 0.6399 0.1064 0.3832 0.088 Uiso 1 1 calc R
H2DB H 0.6982 0.0364 0.3968 0.088 Uiso 1 1 calc R
H2DC H 0.7254 0.0912 0.4482 0.088 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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_3
P4 Ir1 P2 108.78(7) .
P4 Ir1 P3 70.69(6) .
P2 Ir1 P3 174.21(7) .
P4 Ir1 P1 174.71(7) .
P2 Ir1 P1 68.92(6) .
P3 Ir1 P1 111.08(7) .
P4 Ir1 Cl1 89.65(7) .
P2 Ir1 Cl1 96.56(7) .
P3 Ir1 Cl1 89.21(7) .
P1 Ir1 Cl1 95.32(7) .
C1 P1 C2 113.8(4) .
C1 P1 C8 112.1(4) .
C2 P1 C8 99.0(3) .
C1 P1 Ir1 95.4(3) .
C2 P1 Ir1 121.1(3) .
C8 P1 Ir1 116.2(2) .
C1 P1 P2 39.9(3) .
C2 P1 P2 130.7(2) .
C8 P1 P2 127.8(2) .
Ir1 P1 P2 55.48(6) .
C1 P2 C14 114.2(4) .
C1 P2 C20 113.0(4) .
C14 P2 C20 99.9(3) .
C1 P2 Ir1 95.6(3) .
C14 P2 Ir1 122.0(3) .
C20 P2 Ir1 112.9(2) .
C1 P2 P1 40.1(3) .
C14 P2 P1 131.8(2) .
C20 P2 P1 126.3(2) .
Ir1 P2 P1 55.60(6) .
C33 P3 C27 104.5(3) .
C33 P3 C26 103.8(3) .
C27 P3 C26 108.7(3) .
C33 P3 Ir1 117.6(3) .
C27 P3 Ir1 125.8(2) .
C26 P3 Ir1 93.5(2) .
C33 P3 P4 103.3(2) .
C27 P3 P4 145.0(3) .
C26 P3 P4 43.4(2) .
Ir1 P3 P4 54.61(6) .
C39 P4 C45 105.1(3) .
C39 P4 C26 105.0(4) .
C45 P4 C26 107.9(3) .
C39 P4 Ir1 117.3(3) .
C45 P4 Ir1 125.2(2) .
C26 P4 Ir1 93.5(2) .
C39 P4 P3 104.1(2) .
C45 P4 P3 143.9(3) .
C26 P4 P3 43.3(2) .
Ir1 P4 P3 54.70(6) .
P1 C1 P2 100.0(4) .
C7 C2 C3 119.9(8) .
C7 C2 P1 118.9(7) .
C3 C2 P1 121.2(6) .
C4 C3 C2 119.5(8) .
C5 C4 C3 121.1(9) .
C4 C5 C6 119.8(9) .
C5 C6 C7 120.9(9) .
C2 C7 C6 118.8(9) .
C13 C8 C9 118.3(7) .
C13 C8 P1 120.2(6) .
C9 C8 P1 121.4(6) .
C8 C9 C10 121.2(8) .
C11 C10 C9 120.4(9) .
C10 C11 C12 119.3(8) .
C11 C12 C13 120.5(9) .
C8 C13 C12 120.3(8) .
C15 C14 C19 118.4(7) .
C15 C14 P2 119.1(6) .
C19 C14 P2 122.5(6) .
C16 C15 C14 121.3(8) .
C15 C16 C17 119.7(9) .
C18 C17 C16 119.6(8) .
C17 C18 C19 121.7(9) .
C14 C19 C18 119.2(9) .
C21 C20 C25 118.3(7) .
C21 C20 P2 119.3(6) .
C25 C20 P2 121.9(6) .
C20 C21 C22 119.9(8) .
C23 C22 C21 121.5(9) .
C22 C23 C24 118.9(9) .
C23 C24 C25 120.7(9) .
C24 C25 C20 120.6(8) .
P4 C26 P3 93.3(4) .
C32 C27 C28 118.6(7) .
C32 C27 P3 120.9(6) .
C28 C27 P3 120.3(6) .
C29 C28 C27 120.5(7) .
C30 C29 C28 120.1(8) .
C29 C30 C31 119.8(8) .
C30 C31 C32 120.3(8) .
C27 C32 C31 120.7(7) .
C34 C33 C38 117.0(7) .
C34 C33 P3 123.0(6) .
C38 C33 P3 119.9(6) .
C33 C34 C35 121.3(8) .
C34 C35 C36 120.1(8) .
C37 C36 C35 120.0(7) .
C36 C37 C38 118.9(8) .
C37 C38 C33 122.6(8) .
C44 C39 C40 118.2(7) .
C44 C39 P4 121.6(6) .
C40 C39 P4 120.1(6) .
C41 C40 C39 120.0(8) .
C42 C41 C40 120.1(9) .
C41 C42 C43 120.8(8) .
C44 C43 C42 120.0(9) .
C43 C44 C39 120.7(8) .
C46 C45 C50 118.6(7) .
C46 C45 P4 121.3(6) .
C50 C45 P4 119.8(6) .
C45 C46 C47 121.3(8) .
C48 C47 C46 119.9(8) .
C47 C48 C49 120.2(8) .
C48 C49 C50 119.1(8) .
C45 C50 C49 120.8(8) .
C2D O1D C1D 111.7(7) .
O1D C1D C1D 108.7(9) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 P4 2.3273(19) .
Ir1 P2 2.330(2) .
Ir1 P3 2.3300(19) .
Ir1 P1 2.3333(19) .
Ir1 Cl1 2.5129(18) .
P1 C1 1.724(8) .
P1 C2 1.829(8) .
P1 C8 1.845(7) .
P1 P2 2.639(3) .
P2 C1 1.720(8) .
P2 C14 1.827(8) .
P2 C20 1.832(7) .
P3 C33 1.805(8) .
P3 C27 1.817(7) .
P3 C26 1.852(7) .
P3 P4 2.694(3) .
P4 C39 1.815(8) .
P4 C45 1.829(8) .
P4 C26 1.855(8) .
C2 C7 1.369(11) .
C2 C3 1.390(11) .
C3 C4 1.378(11) .
C4 C5 1.352(13) .
C5 C6 1.358(14) .
C6 C7 1.406(12) .
C8 C13 1.379(11) .
C8 C9 1.378(11) .
C9 C10 1.380(11) .
C10 C11 1.368(14) .
C11 C12 1.374(14) .
C12 C13 1.393(12) .
C14 C15 1.378(11) .
C14 C19 1.390(11) .
C15 C16 1.382(12) .
C16 C17 1.371(13) .
C17 C18 1.350(14) .
C18 C19 1.388(12) .
C20 C21 1.374(10) .
C20 C25 1.399(11) .
C21 C22 1.396(12) .
C22 C23 1.359(14) .
C23 C24 1.373(13) .
C24 C25 1.377(11) .
C27 C32 1.373(10) .
C27 C28 1.403(10) .
C28 C29 1.386(11) .
C29 C30 1.376(12) .
C30 C31 1.378(11) .
C31 C32 1.393(11) .
C33 C34 1.382(11) .
C33 C38 1.405(11) .
C34 C35 1.385(10) .
C35 C36 1.398(12) .
C36 C37 1.371(12) .
C37 C38 1.387(11) .
C39 C44 1.395(11) .
C39 C40 1.416(11) .
C40 C41 1.385(11) .
C41 C42 1.364(14) .
C42 C43 1.384(14) .
C43 C44 1.373(11) .
C45 C46 1.363(11) .
C45 C50 1.386(10) .
C46 C47 1.389(11) .
C47 C48 1.366(12) .
C48 C49 1.381(12) .
C49 C50 1.397(11) .
O1D C2D 1.392(11) .
O1D C1D 1.414(11) .
C1D C1D 1.510(18) 3_656
