#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/00/2200070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200070
loop_
_publ_author_name
'Ellis, Dianne D.'
'Spek, Anthony L.'
_publ_section_title
;
 [4-(Diphenylphosphino)-9,9-dimethylxanthen-5-yl]diphenylphosphine
 oxide toluene hemisolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o94
_journal_page_last               o95
_journal_paper_doi               10.1107/S1600536800020419
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C39 H32 O2 P2, 0.5C7 H8'
_chemical_formula_moiety         'C39 H32 O2 P2, 0.5C7 H8'
_chemical_formula_sum            'C42.5 H36 O2 P2'
_chemical_formula_weight         640.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.088(11)
_cell_angle_beta                 102.471(11)
_cell_angle_gamma                116.993(7)
_cell_formula_units_Z            2
_cell_length_a                   10.7700(11)
_cell_length_b                   11.1547(11)
_cell_length_c                   15.941(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.87
_cell_measurement_theta_min      9.88
_cell_volume                     1651.1(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .0652
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6185
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             673
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .18
_refine_diff_density_max         .512
_refine_diff_density_min         -.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0952P)²+0.4293P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .168
_reflns_number_gt                4099
_reflns_number_total             5855
_reflns_threshold_expression     I>2σ(I)'
_cod_data_source_file            na6032.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C42.50 H36 O2 P2'
_cod_database_code               2200070
_cod_database_fobs_code          2200070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 .20793(9) .94189(8) .29904(5) .0212(2) Uani d . 1 . . P
P2 .30943(9) .70846(9) .09805(5) .0236(2) Uani d . 1 . . P
O1 .4584(2) .8873(2) .26752(14) .0228(5) Uani d . 1 . . O
O2 .1413(2) 1.0221(2) .32667(15) .0280(5) Uani d . 1 . . O
C1 .5061(3) .9973(3) .3310(2) .0200(7) Uani d . 1 . . C
C2 .3998(3) 1.0270(3) .3475(2) .0202(7) Uani d . 1 . . C
C3 .4443(4) 1.1379(3) .4095(2) .0267(7) Uani d . 1 . . C
H3 .3745 1.1607 .4218 .032 Uiso calc R 1 . . H
C4 .5864(4) 1.2151(3) .4531(2) .0315(8) Uani d . 1 . . C
H4 .6149 1.2913 .4943 .038 Uiso calc R 1 . . H
C5 .6874(4) 1.1800(3) .4361(2) .0258(7) Uani d . 1 . . C
H5 .7852 1.2316 .4675 .031 Uiso calc R 1 . . H
C6 .6498(3) 1.0712(3) .3742(2) .0222(7) Uani d . 1 . . C
C7 .5597(3) .8773(3) .2304(2) .0209(7) Uani d . 1 . . C
C8 .5045(3) .7940(3) .1504(2) .0213(7) Uani d . 1 . . C
C9 .6025(3) .7806(3) .1116(2) .0249(7) Uani d . 1 . . C
H9 .5685 .7245 .0577 .030 Uiso calc R 1 . . H
C10 .7480(4) .8478(3) .1505(2) .0284(8) Uani d . 1 . . C
H10 .8136 .8388 .1227 .034 Uiso calc R 1 . . H
C11 .7993(3) .9284(3) .2298(2) .0246(7) Uani d . 1 . . C
H11 .8998 .9730 .2563 .030 Uiso calc R 1 . . H
C12 .7058(3) .9452(3) .2715(2) .0202(7) Uani d . 1 . . C
C13 .1818(3) .9226(3) .1839(2) .0229(7) Uani d . 1 . . C
C14 .2784(4) 1.0227(3) .1462(2) .0299(8) Uani d . 1 . . C
H14 .3655 1.0931 .1818 .036 Uiso calc R 1 . . H
C15 .2483(4) 1.0203(4) .0572(2) .0350(9) Uani d . 1 . . C
H15 .3143 1.0894 .0318 .042 Uiso calc R 1 . . H
C16 .1231(4) .9180(4) .0053(2) .0337(8) Uani d . 1 . . C
H16 .1027 .9168 -.0558 .040 Uiso calc R 1 . . H
C17 .0266(4) .8166(4) .0419(2) .0308(8) Uani d . 1 . . C
H17 -.0601 .7462 .0060 .037 Uiso calc R 1 . . H
C18 .0571(3) .8184(3) .1308(2) .0255(7) Uani d . 1 . . C
H18 -.0078 .7477 .1558 .031 Uiso calc R 1 . . H
C19 .1290(3) .7746(3) .3319(2) .0236(7) Uani d . 1 . . C
C20 .1798(4) .6817(3) .3275(2) .0283(8) Uani d . 1 . . C
H20 .2609 .7036 .3046 .034 Uiso calc R 1 . . H
C21 .1139(4) .5572(3) .3560(2) .0353(9) Uani d . 1 . . C
H21 .1507 .4946 .3539 .042 Uiso calc R 1 . . H
C22 -.0056(4) .5239(4) .3876(2) .0384(9) Uani d . 1 . . C
H22 -.0513 .4382 .4070 .046 Uiso calc R 1 . . H
C23 -.0586(4) .6143(4) .3910(2) .0422(10) Uani d . 1 . . C
H23 -.1409 .5907 .4129 .051 Uiso calc R 1 . . H
C24 .0068(4) .7398(4) .3629(2) .0336(8) Uani d . 1 . . C
H24 -.0312 .8016 .3647 .040 Uiso calc R 1 . . H
C25 .3134(3) .6801(3) -.0154(2) .0235(7) Uani d . 1 . . C
C26 .3458(4) .7916(4) -.0607(2) .0325(8) Uani d . 1 . . C
H26 .3677 .8767 -.0318 .039 Uiso calc R 1 . . H
C27 .3466(4) .7801(4) -.1466(3) .0420(10) Uani d . 1 . . C
H27 .3711 .8579 -.1760 .050 Uiso calc R 1 . . H
C28 .3123(4) .6576(4) -.1906(2) .0445(10) Uani d . 1 . . C
H28 .3112 .6501 -.2502 .053 Uiso calc R 1 . . H
C29 .2795(5) .5460(4) -.1471(3) .0498(11) Uani d . 1 . . C
H29 .2571 .4611 -.1766 .060 Uiso calc R 1 . . H
C30 .2789(4) .5569(4) -.0599(2) .0379(9) Uani d . 1 . . C
H30 .2545 .4790 -.0307 .045 Uiso calc R 1 . . H
C31 .2556(4) .5393(3) .1322(2) .0269(8) Uani d . 1 . . C
C32 .3418(5) .4774(4) .1485(3) .0473(11) Uani d . 1 . . C
H32 .4360 .5216 .1397 .057 Uiso calc R 1 . . H
C33 .2937(5) .3521(4) .1773(3) .0566(12) Uani d . 1 . . C
H33 .3560 .3122 .1894 .068 Uiso calc R 1 . . H
C34 .1571(5) .2844(4) .1887(2) .0475(11) Uani d . 1 . . C
H34 .1244 .1980 .2084 .057 Uiso calc R 1 . . H
C35 .0690(5) .3426(4) .1713(2) .0449(11) Uani d . 1 . . C
H35 -.0260 .2962 .1787 .054 Uiso calc R 1 . . H
C36 .1165(4) .4691(4) .1428(2) .0368(9) Uani d . 1 . . C
H36 .0534 .5081 .1305 .044 Uiso calc R 1 . . H
C43 .9075(4) 1.1511(4) .3689(3) .0451(11) Uani d . 1 . . C
H43A .9766 1.1201 .3612 .068 Uiso calc R 1 . . H
H43B .9406 1.2033 .4266 .068 Uiso calc R 1 . . H
H43C .8996 1.2087 .3246 .068 Uiso calc R 1 . . H
C44 .7747(5) .9380(4) .4297(2) .0411(10) Uani d . 1 . . C
H44A .8470 .9107 .4228 .062 Uiso calc R 1 . . H
H44B .6817 .8569 .4229 .062 Uiso calc R 1 . . H
H44C .8046 .9887 .4875 .062 Uiso calc R 1 . . H
C45 .7605(3) 1.0285(3) .3603(2) .0235(7) Uani d . 1 . . C
C46 .4044(5) .4421(4) .4208(3) .0476(11) Uani d . 1 . . C
H46 .3367 .4020 .3663 .057 Uiso calc R 1 . . H
C47 .3631(5) .3993(4) .4959(3) .0476(11) Uani d . 1 . . C
H47 .2686 .3288 .4918 .057 Uiso calc R 1 . . H
C48 .5430(5) .5428(4) .4235(3) .0461(10) Uani d . 1 . . C
C49 .5890(10) .5856(8) .3400(6) .050(2) Uani d P .50 . . C
H49A .6910 .6533 .3544 .075 Uiso calc PR .50 . . H
H49B .5309 .6249 .3083 .075 Uiso calc PR .50 . . H
H49C .5746 .5061 .3038 .075 Uiso calc PR .50 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
O2 P1 C2 . 110.04(14) y
O2 P1 C13 . 111.59(14) y
O2 P1 C19 . 110.03(14) y
C13 P1 C2 . 107.61(14) y
C19 P1 C2 . 109.31(15) y
C13 P1 C19 . 108.21(15) y
C25 P2 C8 . 99.94(14) y
C31 P2 C8 . 100.80(15) y
C31 P2 C25 . 102.83(15) y
C7 O1 C1 . 118.0(2) ?
C6 C1 O1 . 121.3(3) ?
C6 C1 C2 . 122.8(3) ?
O1 C1 C2 . 115.9(3) ?
C3 C2 C1 . 117.4(3) ?
C1 C2 P1 . 129.2(2) y
C3 C2 P1 . 113.4(2) y
C4 C3 C2 . 121.7(3) ?
C4 C3 H3 . 119.2 ?
C2 C3 H3 . 119.2 ?
C3 C4 C5 . 119.0(3) ?
C3 C4 H4 . 120.5 ?
C5 C4 H4 . 120.5 ?
C4 C5 C6 . 122.0(3) ?
C4 C5 H5 . 119.0 ?
C6 C5 H5 . 119.0 ?
C1 C6 C5 . 117.2(3) ?
C1 C6 C45 . 121.3(3) ?
C5 C6 C45 . 121.3(3) ?
C12 C7 O1 . 121.3(3) ?
C12 C7 C8 . 122.9(3) ?
O1 C7 C8 . 115.8(3) ?
C9 C8 C7 . 117.5(3) ?
C7 C8 P2 . 120.9(2) y
C9 C8 P2 . 121.6(2) y
C10 C9 C8 . 120.9(3) ?
C10 C9 H9 . 119.6 ?
C8 C9 H9 . 119.6 ?
C9 C10 C11 . 120.4(3) ?
C9 C10 H10 . 119.8 ?
C11 C10 H10 . 119.8 ?
C10 C11 C12 . 121.0(3) ?
C10 C11 H11 . 119.5 ?
C12 C11 H11 . 119.5 ?
C7 C12 C11 . 117.4(3) ?
C7 C12 C45 . 121.2(3) ?
C11 C12 C45 . 121.3(3) ?
C18 C13 C14 . 119.1(3) ?
C18 C13 P1 . 120.9(2) ?
C14 C13 P1 . 119.5(3) ?
C15 C14 C13 . 120.3(3) ?
C15 C14 H14 . 119.9 ?
C13 C14 H14 . 119.9 ?
C16 C15 C14 . 120.1(3) ?
C16 C15 H15 . 119.9 ?
C14 C15 H15 . 119.9 ?
C15 C16 C17 . 120.3(3) ?
C15 C16 H16 . 119.9 ?
C17 C16 H16 . 119.9 ?
C18 C17 C16 . 119.6(3) ?
C18 C17 H17 . 120.2 ?
C16 C17 H17 . 120.2 ?
C17 C18 C13 . 120.6(3) ?
C17 C18 H18 . 119.7 ?
C13 C18 H18 . 119.7 ?
C20 C19 C24 . 119.3(3) ?
C20 C19 P1 . 124.9(3) ?
C24 C19 P1 . 115.8(3) ?
C21 C20 C19 . 120.6(3) ?
C21 C20 H20 . 119.7 ?
C19 C20 H20 . 119.7 ?
C22 C21 C20 . 119.9(4) ?
C22 C21 H21 . 120.1 ?
C20 C21 H21 . 120.1 ?
C23 C22 C21 . 120.1(3) ?
C23 C22 H22 . 120.0 ?
C21 C22 H22 . 120.0 ?
C22 C23 C24 . 120.7(4) ?
C22 C23 H23 . 119.6 ?
C24 C23 H23 . 119.6 ?
C23 C24 C19 . 119.4(3) ?
C23 C24 H24 . 120.3 ?
C19 C24 H24 . 120.3 ?
C30 C25 C26 . 118.1(3) ?
C30 C25 P2 . 125.6(3) ?
C26 C25 P2 . 116.2(3) ?
C27 C26 C25 . 120.9(3) ?
C27 C26 H26 . 119.6 ?
C25 C26 H26 . 119.6 ?
C28 C27 C26 . 120.9(4) ?
C28 C27 H27 . 119.6 ?
C26 C27 H27 . 119.6 ?
C27 C28 C29 . 119.2(4) ?
C27 C28 H28 . 120.4 ?
C29 C28 H28 . 120.4 ?
C28 C29 C30 . 120.3(4) ?
C28 C29 H29 . 119.9 ?
C30 C29 H29 . 119.9 ?
C25 C30 C29 . 120.7(4) ?
C25 C30 H30 . 119.6 ?
C29 C30 H30 . 119.6 ?
C32 C31 C36 . 117.7(3) ?
C32 C31 P2 . 125.3(3) ?
C36 C31 P2 . 117.0(3) ?
C31 C32 C33 . 121.1(4) ?
C31 C32 H32 . 119.4 ?
C33 C32 H32 . 119.4 ?
C34 C33 C32 . 120.7(4) ?
C34 C33 H33 . 119.6 ?
C32 C33 H33 . 119.6 ?
C35 C34 C33 . 119.1(4) ?
C35 C34 H34 . 120.5 ?
C33 C34 H34 . 120.5 ?
C34 C35 C36 . 120.7(4) ?
C34 C35 H35 . 119.6 ?
C36 C35 H35 . 119.6 ?
C35 C36 C31 . 120.6(4) ?
C35 C36 H36 . 119.7 ?
C31 C36 H36 . 119.7 ?
C45 C43 H43A . 109.5 ?
C45 C43 H43B . 109.5 ?
H43A C43 H43B . 109.5 ?
C45 C43 H43C . 109.5 ?
H43A C43 H43C . 109.5 ?
H43B C43 H43C . 109.5 ?
C45 C44 H44A . 109.5 ?
C45 C44 H44B . 109.5 ?
H44A C44 H44B . 109.5 ?
C45 C44 H44C . 109.5 ?
H44A C44 H44C . 109.5 ?
H44B C44 H44C . 109.5 ?
C12 C45 C6 . 108.9(3) ?
C12 C45 C43 . 110.9(3) ?
C6 C45 C43 . 111.6(3) ?
C12 C45 C44 . 108.5(3) ?
C6 C45 C44 . 108.0(3) ?
C43 C45 C44 . 109.0(3) ?
C47 C46 C48 . 121.4(4) ?
C47 C46 H46 . 119.3 ?
C48 C46 H46 . 119.3 ?
C48 C47 C46 2_666 121.1(4) ?
C48 C47 H47 2_666 119.4 ?
C46 C47 H47 . 119.4 ?
C47 C48 C46 2_666 117.4(4) ?
C47 C48 C49 2_666 121.6(5) ?
C46 C48 C49 . 120.9(5) ?
C48 C49 H49A . 109.5 ?
C48 C49 H49B . 109.5 ?
H49A C49 H49B . 109.5 ?
C48 C49 H49C . 109.5 ?
H49A C49 H49C . 109.5 ?
H49B C49 H49C . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O2 . 1.488(2) y
P1 C2 . 1.809(3) y
P1 C13 . 1.790(3) y
P1 C19 . 1.808(3) y
P2 C8 . 1.848(3) y
P2 C25 . 1.844(3) y
P2 C31 . 1.837(3) y
O1 C7 . 1.392(4) ?
O1 C1 . 1.396(4) ?
C1 C6 . 1.382(4) ?
C1 C2 . 1.400(4) ?
C2 C3 . 1.396(4) ?
C3 C4 . 1.374(5) ?
C3 H3 . .9500 ?
C4 C5 . 1.386(5) ?
C4 H4 . .9500 ?
C5 C6 . 1.395(4) ?
C5 H5 . .9500 ?
C6 C45 . 1.524(4) ?
C7 C12 . 1.390(4) ?
C7 C8 . 1.403(4) ?
C8 C9 . 1.393(4) ?
C9 C10 . 1.378(5) ?
C9 H9 . .9500 ?
C10 C11 . 1.384(5) ?
C10 H10 . .9500 ?
C11 C12 . 1.395(4) ?
C11 H11 . .9500 ?
C12 C45 . 1.519(4) ?
C13 C18 . 1.387(5) ?
C13 C14 . 1.389(4) ?
C14 C15 . 1.383(5) ?
C14 H14 . .9500 ?
C15 C16 . 1.374(5) ?
C15 H15 . .9500 ?
C16 C17 . 1.385(5) ?
C16 H16 . .9500 ?
C17 C18 . 1.382(5) ?
C17 H17 . .9500 ?
C18 H18 . .9500 ?
C19 C20 . 1.382(5) ?
C19 C24 . 1.397(5) ?
C20 C21 . 1.381(5) ?
C20 H20 . .9500 ?
C21 C22 . 1.379(5) ?
C21 H21 . .9500 ?
C22 C23 . 1.371(6) ?
C22 H22 . .9500 ?
C23 C24 . 1.386(5) ?
C23 H23 . .9500 ?
C24 H24 . .9500 ?
C25 C30 . 1.383(5) ?
C25 C26 . 1.392(5) ?
C26 C27 . 1.376(5) ?
C26 H26 . .9500 ?
C27 C28 . 1.373(6) ?
C27 H27 . .9500 ?
C28 C29 . 1.377(6) ?
C28 H28 . .9500 ?
C29 C30 . 1.395(5) ?
C29 H29 . .9500 ?
C30 H30 . .9500 ?
C31 C32 . 1.375(5) ?
C31 C36 . 1.392(5) ?
C32 C33 . 1.380(5) ?
C32 H32 . .9500 ?
C33 C34 . 1.371(6) ?
C33 H33 . .9500 ?
C34 C35 . 1.360(6) ?
C34 H34 . .9500 ?
C35 C36 . 1.388(5) ?
C35 H35 . .9500 ?
C36 H36 . .9500 ?
C43 C45 . 1.526(5) ?
C43 H43A . .9800 ?
C43 H43B . .9800 ?
C43 H43C . .9800 ?
C44 C45 . 1.542(5) ?
C44 H44A . .9800 ?
C44 H44B . .9800 ?
C44 H44C . .9800 ?
C46 C47 . 1.384(6) ?
C46 C48 . 1.393(6) ?
C46 H46 . .9500 ?
C47 C48 2_666 1.380(6) ?
C47 H47 . .9500 ?
C48 C47 2_666 1.380(6) ?
C48 C49 . 1.530(9) ?
C49 H49A . .9800 ?
C49 H49B . .9800 ?
C49 H49C . .9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C7 O1 C1 C6 . -18.6(4)
C7 O1 C1 C2 . 161.4(3)
C6 C1 C2 C3 . 1.1(5)
O1 C1 C2 C3 . -178.8(3)
C6 C1 C2 P1 . -179.3(2)
O1 C1 C2 P1 . .7(4)
O2 P1 C2 C3 . 8.5(3)
C13 P1 C2 C3 . 130.3(2)
C19 P1 C2 C3 . -112.4(2)
O2 P1 C2 C1 . -171.1(3)
C13 P1 C2 C1 . -49.3(3)
C19 P1 C2 C1 . 68.0(3)
C1 C2 C3 C4 . -.3(5)
P1 C2 C3 C4 . -179.9(3)
C2 C3 C4 C5 . -1.2(5)
C3 C4 C5 C6 . 1.9(5)
O1 C1 C6 C5 . 179.5(3)
C2 C1 C6 C5 . -.4(5)
O1 C1 C6 C45 . -5.5(4)
C2 C1 C6 C45 . 174.6(3)
C4 C5 C6 C1 . -1.1(5)
C4 C5 C6 C45 . -176.1(3)
C1 O1 C7 C12 . 20.0(4)
C1 O1 C7 C8 . -160.5(3)
C12 C7 C8 C9 . -.1(5)
O1 C7 C8 C9 . -179.5(3)
C12 C7 C8 P2 . -178.9(2)
O1 C7 C8 P2 . 1.6(4)
C31 P2 C8 C9 . 83.9(3)
C25 P2 C8 C9 . -21.3(3)
C31 P2 C8 C7 . -97.3(3)
C25 P2 C8 C7 . 157.5(3)
C7 C8 C9 C10 . -.5(5)
P2 C8 C9 C10 . 178.3(2)
C8 C9 C10 C11 . 1.0(5)
C9 C10 C11 C12 . -1.0(5)
O1 C7 C12 C11 . 179.5(3)
C8 C7 C12 C11 . .1(4)
O1 C7 C12 C45 . 2.6(4)
C8 C7 C12 C45 . -176.8(3)
C10 C11 C12 C7 . .4(5)
C10 C11 C12 C45 . 177.3(3)
O2 P1 C13 C18 . -85.5(3)
C19 P1 C13 C18 . 35.7(3)
C2 P1 C13 C18 . 153.7(3)
O2 P1 C13 C14 . 86.1(3)
C19 P1 C13 C14 . -152.7(3)
C2 P1 C13 C14 . -34.7(3)
C18 C13 C14 C15 . 1.9(5)
P1 C13 C14 C15 . -170.0(3)
C13 C14 C15 C16 . -.6(6)
C14 C15 C16 C17 . -.2(6)
C15 C16 C17 C18 . -.3(5)
C16 C17 C18 C13 . 1.6(5)
C14 C13 C18 C17 . -2.3(5)
P1 C13 C18 C17 . 169.4(3)
O2 P1 C19 C20 . -170.4(3)
C13 P1 C19 C20 . 67.5(3)
C2 P1 C19 C20 . -49.4(3)
O2 P1 C19 C24 . 10.3(3)
C13 P1 C19 C24 . -111.8(3)
C2 P1 C19 C24 . 131.3(3)
C24 C19 C20 C21 . -2.2(5)
P1 C19 C20 C21 . 178.6(3)
C19 C20 C21 C22 . 1.3(5)
C20 C21 C22 C23 . -.3(6)
C21 C22 C23 C24 . .0(6)
C22 C23 C24 C19 . -.8(6)
C20 C19 C24 C23 . 1.9(5)
P1 C19 C24 C23 . -178.8(3)
C31 P2 C25 C30 . 1.5(3)
C8 P2 C25 C30 . 105.1(3)
C31 P2 C25 C26 . 177.4(3)
C8 P2 C25 C26 . -79.0(3)
C30 C25 C26 C27 . -1.4(5)
P2 C25 C26 C27 . -177.7(3)
C25 C26 C27 C28 . 1.5(6)
C26 C27 C28 C29 . -1.2(6)
C27 C28 C29 C30 . 1.0(6)
C26 C25 C30 C29 . 1.2(6)
P2 C25 C30 C29 . 177.1(3)
C28 C29 C30 C25 . -1.1(6)
C25 P2 C31 C32 . 72.7(4)
C8 P2 C31 C32 . -30.2(4)
C25 P2 C31 C36 . -107.7(3)
C8 P2 C31 C36 . 149.4(3)
C36 C31 C32 C33 . -2.2(6)
P2 C31 C32 C33 . 177.3(3)
C31 C32 C33 C34 . 1.5(7)
C32 C33 C34 C35 . -.2(7)
C33 C34 C35 C36 . -.3(6)
C34 C35 C36 C31 . -.5(6)
C32 C31 C36 C35 . 1.8(5)
P2 C31 C36 C35 . -177.8(3)
C7 C12 C45 C6 . -23.6(4)
C11 C12 C45 C6 . 159.7(3)
C7 C12 C45 C43 . -146.6(3)
C11 C12 C45 C43 . 36.6(4)
C7 C12 C45 C44 . 93.7(3)
C11 C12 C45 C44 . -83.1(4)
C1 C6 C45 C12 . 25.0(4)
C5 C6 C45 C12 . -160.2(3)
C1 C6 C45 C43 . 147.7(3)
C5 C6 C45 C43 . -37.6(4)
C1 C6 C45 C44 . -92.6(4)
C5 C6 C45 C44 . 82.2(4)
C48 C46 C47 C48 2_666 1.6(7)
C47 C46 C48 C47 2_666 -1.6(6)
C47 C46 C48 C49 . 177.7(5)
