#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006773.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_7006773
loop_
_publ_author_name
'Jiménez-Rodríguez, Cristina'
'Roca, Francesc X.'
'Bo, Carles'
'Benet-Buchholz, Jordi'
'Escudero-Adán, Eduardo C'
'Freixa, Zoraida'
'van Leeuwen, Piet W. N. M.'
_publ_section_title
;
 SPANphos: trans-spanning diphosphines as cis chelating ligands!
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              268
_journal_page_last               278
_journal_paper_doi               10.1039/b513870c
_journal_year                    2006
_chemical_formula_sum            'C47 H42 O4 P2'
_chemical_formula_weight         732.75
_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                 96.9550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7640(5)
_cell_length_b                   24.9675(11)
_cell_length_c                   12.5726(6)
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.14
_cell_measurement_theta_min      4.13
_cell_volume                     3665.6(3)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.491
_diffrn_measured_fraction_theta_max 0.491
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            17439
_diffrn_reflns_theta_full        39.50
_diffrn_reflns_theta_max         39.50
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2.1 2003 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0402
_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)+(0.0627P)²+0.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                8979
_reflns_number_total             10811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513870c.txt
_cod_data_source_block           cj079_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006773
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
P1 P 0.48509(3) 0.152014(13) 0.61024(2) 0.01435(8) Uani 1 1 d . . .
O1 O 0.24848(7) 0.12013(3) 0.53787(5) 0.01262(17) Uani 1 1 d . . .
C1 C 0.14483(9) 0.09013(4) 0.51359(7) 0.0114(2) Uani 1 1 d . . .
P2 P 0.09221(3) 0.015575(12) 0.813804(18) 0.01260(7) Uani 1 1 d . . .
O2 O 0.12653(8) 0.05796(3) 0.60386(5) 0.01295(18) Uani 1 1 d . . .
C2 C 0.04230(10) 0.12691(5) 0.48903(8) 0.0151(2) Uani 1 1 d . . .
H2A H -0.0278 0.1046 0.4818 0.018 Uiso 1 1 calc R . .
H2B H 0.0472 0.1440 0.4187 0.018 Uiso 1 1 calc R . .
C3 C 0.02836(10) 0.17137(5) 0.57121(8) 0.0144(2) Uani 1 1 d . . .
O3 O 0.62605(10) 0.18406(4) 0.83361(6) 0.0216(2) Uani 1 1 d . . .
O4 O 0.19348(9) -0.00316(4) 1.06135(6) 0.0192(2) Uani 1 1 d . . .
C4 C 0.14580(10) 0.19094(5) 0.62025(8) 0.0130(2) Uani 1 1 d . . .
C5 C 0.15424(11) 0.23597(5) 0.68746(8) 0.0160(3) Uani 1 1 d . . .
H5A H 0.0859 0.2525 0.7041 0.019 Uiso 1 1 calc R . .
C6 C 0.25926(12) 0.25728(5) 0.73068(8) 0.0169(3) Uani 1 1 d . . .
C7 C 0.35815(11) 0.23269(5) 0.70505(8) 0.0163(2) Uani 1 1 d . . .
H7A H 0.4304 0.2475 0.7318 0.020 Uiso 1 1 calc R . .
C8 C 0.35467(10) 0.18672(5) 0.64090(7) 0.0128(2) Uani 1 1 d . . .
C9 C 0.24667(10) 0.16588(4) 0.60012(7) 0.0117(2) Uani 1 1 d . . .
C10 C -0.04217(12) 0.15252(5) 0.65957(9) 0.0193(3) Uani 1 1 d . . .
H10A H -0.0045 0.1216 0.6968 0.029 Uiso 1 1 calc R . .
H10B H -0.1191 0.1423 0.6273 0.029 Uiso 1 1 calc R . .
H10C H -0.0478 0.1817 0.7109 0.029 Uiso 1 1 calc R . .
C11 C -0.03637(12) 0.21759(6) 0.50931(10) 0.0225(3) Uani 1 1 d . . .
H11A H -0.0493 0.2465 0.5592 0.034 Uiso 1 1 calc R . .
H11B H -0.1102 0.2045 0.4745 0.034 Uiso 1 1 calc R . .
H11C H 0.0092 0.2312 0.4548 0.034 Uiso 1 1 calc R . .
C12 C 0.26414(15) 0.30561(6) 0.80408(11) 0.0261(3) Uani 1 1 d . . .
H12A H 0.3420 0.3203 0.8131 0.039 Uiso 1 1 calc R . .
H12B H 0.2431 0.2949 0.8741 0.039 Uiso 1 1 calc R . .
H12C H 0.2105 0.3330 0.7726 0.039 Uiso 1 1 calc R . .
C13 C 0.15854(10) 0.05519(5) 0.41697(7) 0.0138(2) Uani 1 1 d . . .
H13A H 0.1739 0.0787 0.3570 0.017 Uiso 1 1 calc R . .
H13B H 0.0849 0.0367 0.3952 0.017 Uiso 1 1 calc R . .
C14 C 0.25327(10) 0.01299(4) 0.43338(7) 0.0127(2) Uani 1 1 d . . .
C15 C 0.25622(10) -0.01013(4) 0.54610(7) 0.0119(2) Uani 1 1 d . . .
C16 C 0.32561(11) -0.05449(5) 0.57650(8) 0.0143(2) Uani 1 1 d . . .
H16A H 0.3705 -0.0695 0.5261 0.017 Uiso 1 1 calc R . .
C17 C 0.33106(11) -0.07741(5) 0.67830(8) 0.0152(2) Uani 1 1 d . . .
C18 C 0.26078(10) -0.05633(5) 0.74949(7) 0.0145(2) Uani 1 1 d . . .
H18A H 0.2604 -0.0727 0.8177 0.017 Uiso 1 1 calc R . .
C19 C 0.19077(10) -0.01180(4) 0.72353(7) 0.0120(2) Uani 1 1 d . . .
C20 C 0.19285(9) 0.01209(4) 0.62226(7) 0.0114(2) Uani 1 1 d . . .
C21 C 0.22317(12) -0.03113(5) 0.34865(8) 0.0193(3) Uani 1 1 d . . .
H21A H 0.1482 -0.0464 0.3576 0.029 Uiso 1 1 calc R . .
H21B H 0.2814 -0.0594 0.3578 0.029 Uiso 1 1 calc R . .
H21C H 0.2208 -0.0157 0.2768 0.029 Uiso 1 1 calc R . .
C22 C 0.37048(11) 0.03626(5) 0.41614(7) 0.0158(2) Uani 1 1 d . . .
H22A H 0.3905 0.0652 0.4677 0.024 Uiso 1 1 calc R . .
H22B H 0.3671 0.0504 0.3431 0.024 Uiso 1 1 calc R . .
H22C H 0.4286 0.0080 0.4266 0.024 Uiso 1 1 calc R . .
C23 C 0.41456(14) -0.12247(6) 0.71033(10) 0.0235(3) Uani 1 1 d . . .
H23A H 0.3878 -0.1431 0.7687 0.035 Uiso 1 1 calc R . .
H23B H 0.4903 -0.1074 0.7343 0.035 Uiso 1 1 calc R . .
H23C H 0.4196 -0.1460 0.6486 0.035 Uiso 1 1 calc R . .
C24 C 0.59428(10) 0.20328(5) 0.64134(7) 0.0149(2) Uani 1 1 d . . .
C25 C 0.62720(11) 0.23557(5) 0.55878(8) 0.0182(3) Uani 1 1 d . . .
H25A H 0.5907 0.2307 0.4878 0.022 Uiso 1 1 calc R . .
C26 C 0.71142(12) 0.27430(5) 0.57825(9) 0.0194(3) Uani 1 1 d . . .
H26A H 0.7316 0.2959 0.5212 0.023 Uiso 1 1 calc R . .
C27 C 0.76652(12) 0.28144(5) 0.68207(9) 0.0193(3) Uani 1 1 d . . .
H27A H 0.8244 0.3079 0.6958 0.023 Uiso 1 1 calc R . .
C28 C 0.73661(11) 0.24989(5) 0.76490(8) 0.0185(3) Uani 1 1 d . . .
H28A H 0.7743 0.2545 0.8355 0.022 Uiso 1 1 calc R . .
C29 C 0.65108(10) 0.21141(5) 0.74437(7) 0.0153(2) Uani 1 1 d . . .
C30 C 0.57879(11) 0.13362(5) 0.82575(8) 0.0165(3) Uani 1 1 d . . .
C31 C 0.59718(12) 0.10341(5) 0.91986(9) 0.0213(3) Uani 1 1 d . . .
H31A H 0.6383 0.1184 0.9826 0.026 Uiso 1 1 calc R . .
C32 C 0.55559(13) 0.05195(6) 0.92146(10) 0.0243(3) Uani 1 1 d . . .
H32A H 0.5689 0.0313 0.9852 0.029 Uiso 1 1 calc R . .
C33 C 0.49399(13) 0.02997(6) 0.82998(11) 0.0243(3) Uani 1 1 d . . .
H33A H 0.4655 -0.0056 0.8310 0.029 Uiso 1 1 calc R . .
C34 C 0.47467(11) 0.06069(5) 0.73725(10) 0.0196(3) Uani 1 1 d . . .
H34A H 0.4322 0.0458 0.6752 0.024 Uiso 1 1 calc R . .
C35 C 0.51618(10) 0.11279(5) 0.73327(8) 0.0156(2) Uani 1 1 d . . .
C36 C 0.18856(10) 0.05670(5) 0.90478(7) 0.0140(2) Uani 1 1 d . . .
C37 C 0.22499(13) 0.10568(5) 0.86808(8) 0.0195(3) Uani 1 1 d . . .
H37A H 0.2023 0.1156 0.7957 0.023 Uiso 1 1 calc R . .
C38 C 0.29366(14) 0.14052(6) 0.93416(9) 0.0230(3) Uani 1 1 d . . .
H38A H 0.3178 0.1736 0.9072 0.028 Uiso 1 1 calc R . .
C39 C 0.32649(13) 0.12598(5) 1.04091(9) 0.0222(3) Uani 1 1 d . . .
H39A H 0.3729 0.1494 1.0872 0.027 Uiso 1 1 calc R . .
C40 C 0.29163(12) 0.07770(5) 1.07917(8) 0.0194(3) Uani 1 1 d . . .
H40A H 0.3146 0.0678 1.1516 0.023 Uiso 1 1 calc R . .
C41 C 0.22241(11) 0.04314(5) 1.01166(7) 0.0145(2) Uani 1 1 d . . .
C42 C 0.12967(10) -0.04323(5) 1.00914(7) 0.0136(2) Uani 1 1 d . . .
C43 C 0.11567(12) -0.08809(5) 1.07329(7) 0.0170(3) Uani 1 1 d . . .
H43A H 0.1509 -0.0890 1.1454 0.020 Uiso 1 1 calc R . .
C44 C 0.05065(12) -0.13109(5) 1.03186(8) 0.0177(3) Uani 1 1 d . . .
H44A H 0.0412 -0.1615 1.0754 0.021 Uiso 1 1 calc R . .
C45 C -0.00117(12) -0.12972(5) 0.92579(9) 0.0193(3) Uani 1 1 d . . .
H45A H -0.0466 -0.1590 0.8971 0.023 Uiso 1 1 calc R . .
C46 C 0.01415(11) -0.08552(5) 0.86300(8) 0.0180(3) Uani 1 1 d . . .
H46A H -0.0213 -0.0849 0.7910 0.022 Uiso 1 1 calc R . .
C47 C 0.08068(10) -0.04128(5) 0.90238(7) 0.0134(2) Uani 1 1 d . . .
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'
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
C24 P1 C35 97.53(5) . . ?
C24 P1 C8 102.00(5) . . ?
C35 P1 C8 99.27(5) . . ?
C9 O1 C1 118.72(9) . . ?
O2 C1 O1 109.35(6) . . ?
O2 C1 C2 108.03(10) . . ?
O1 C1 C2 111.23(9) . . ?
O2 C1 C13 110.69(9) . . ?
O1 C1 C13 107.49(10) . . ?
C2 C1 C13 110.08(7) . . ?
C47 P2 C36 98.16(4) . . ?
C47 P2 C19 100.72(5) . . ?
C36 P2 C19 101.81(5) . . ?
C20 O2 C1 117.41(9) . . ?
C1 C2 C3 116.53(7) . . ?
C4 C3 C10 110.35(8) . . ?
C4 C3 C2 109.75(10) . . ?
C10 C3 C2 112.01(10) . . ?
C4 C3 C11 109.44(10) . . ?
C10 C3 C11 108.48(11) . . ?
C2 C3 C11 106.71(8) . . ?
C30 O3 C29 121.37(8) . . ?
C42 O4 C41 123.18(7) . . ?
C9 C4 C5 118.05(10) . . ?
C9 C4 C3 122.26(10) . . ?
C5 C4 C3 119.69(11) . . ?
C6 C5 C4 122.39(12) . . ?
C7 C6 C5 117.99(11) . . ?
C7 C6 C12 121.50(11) . . ?
C5 C6 C12 120.51(13) . . ?
C6 C7 C8 121.97(10) . . ?
C7 C8 C9 118.29(11) . . ?
C7 C8 P1 122.60(8) . . ?
C9 C8 P1 119.11(8) . . ?
O1 C9 C4 123.01(9) . . ?
O1 C9 C8 115.75(10) . . ?
C4 C9 C8 121.22(10) . . ?
C1 C13 C14 115.70(6) . . ?
C15 C14 C13 108.67(9) . . ?
C15 C14 C22 110.74(7) . . ?
C13 C14 C22 111.86(10) . . ?
C15 C14 C21 110.37(9) . . ?
C13 C14 C21 107.22(8) . . ?
C22 C14 C21 107.91(10) . . ?
C20 C15 C16 117.93(9) . . ?
C20 C15 C14 122.12(9) . . ?
C16 C15 C14 119.94(10) . . ?
C17 C16 C15 122.31(12) . . ?
C18 C17 C16 117.97(10) . . ?
C18 C17 C23 121.72(10) . . ?
C16 C17 C23 120.27(12) . . ?
C17 C18 C19 121.94(9) . . ?
C18 C19 C20 118.26(11) . . ?
C18 C19 P2 123.10(8) . . ?
C20 C19 P2 118.61(8) . . ?
O2 C20 C15 123.27(8) . . ?
O2 C20 C19 115.39(10) . . ?
C15 C20 C19 121.33(10) . . ?
C29 C24 C25 117.22(10) . . ?
C29 C24 P1 123.10(9) . . ?
C25 C24 P1 119.65(7) . . ?
C26 C25 C24 121.69(9) . . ?
C25 C26 C27 119.70(12) . . ?
C28 C27 C26 119.92(11) . . ?
C27 C28 C29 119.78(9) . . ?
O3 C29 C28 114.36(8) . . ?
O3 C29 C24 123.92(10) . . ?
C28 C29 C24 121.69(11) . . ?
O3 C30 C31 114.42(8) . . ?
O3 C30 C35 124.59(10) . . ?
C31 C30 C35 120.98(12) . . ?
C32 C31 C30 119.83(10) . . ?
C31 C32 C33 120.36(12) . . ?
C34 C33 C32 119.32(13) . . ?
C33 C34 C35 121.52(10) . . ?
C34 C35 C30 117.97(10) . . ?
C34 C35 P1 119.69(7) . . ?
C30 C35 P1 122.33(10) . . ?
C37 C36 C41 117.93(10) . . ?
C37 C36 P2 118.61(6) . . ?
C41 C36 P2 123.35(9) . . ?
C38 C37 C36 122.05(9) . . ?
C37 C38 C39 118.91(13) . . ?
C40 C39 C38 120.16(11) . . ?
C39 C40 C41 120.20(9) . . ?
O4 C41 C36 125.68(10) . . ?
O4 C41 C40 113.58(8) . . ?
C36 C41 C40 120.74(11) . . ?
O4 C42 C47 125.02(10) . . ?
O4 C42 C43 113.81(7) . . ?
C47 C42 C43 121.17(10) . . ?
C44 C43 C42 120.13(8) . . ?
C43 C44 C45 119.84(11) . . ?
C46 C45 C44 119.52(11) . . ?
C45 C46 C47 122.08(8) . . ?
C42 C47 C46 117.24(10) . . ?
C42 C47 P2 124.27(9) . . ?
C46 C47 P2 118.43(6) . . ?
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
P1 C24 1.8219(12) . ?
P1 C35 1.8298(11) . ?
P1 C8 1.8431(13) . ?
O1 C9 1.3863(13) . ?
O1 C1 1.4322(13) . ?
C1 O2 1.4278(12) . ?
C1 C2 1.5177(15) . ?
C1 C13 1.5199(14) . ?
P2 C47 1.8194(11) . ?
P2 C36 1.8258(10) . ?
P2 C19 1.8489(13) . ?
O2 C20 1.3891(13) . ?
C2 C3 1.5387(17) . ?
C3 C4 1.5236(15) . ?
C3 C10 1.539(2) . ?
C3 C11 1.5406(15) . ?
O3 C30 1.3753(15) . ?
O3 C29 1.3755(14) . ?
O4 C42 1.3697(13) . ?
O4 C41 1.3762(15) . ?
C4 C9 1.3915(18) . ?
C4 C5 1.4028(16) . ?
C5 C6 1.3935(17) . ?
C6 C7 1.387(2) . ?
C6 C12 1.5160(17) . ?
C7 C8 1.4005(15) . ?
C8 C9 1.4107(15) . ?
C13 C14 1.5294(16) . ?
C14 C15 1.5269(13) . ?
C14 C22 1.5356(18) . ?
C14 C21 1.5435(14) . ?
C15 C20 1.3977(16) . ?
C15 C16 1.4012(15) . ?
C16 C17 1.3963(15) . ?
C17 C18 1.3933(19) . ?
C17 C23 1.5155(17) . ?
C18 C19 1.3983(15) . ?
C19 C20 1.4090(13) . ?
C24 C29 1.3986(11) . ?
C24 C25 1.4051(17) . ?
C25 C26 1.3849(18) . ?
C26 C27 1.3967(14) . ?
C27 C28 1.3848(18) . ?
C28 C29 1.3926(17) . ?
C30 C31 1.3978(15) . ?
C30 C35 1.3991(13) . ?
C31 C32 1.376(2) . ?
C32 C33 1.3955(17) . ?
C33 C34 1.3911(19) . ?
C34 C35 1.3925(19) . ?
C36 C37 1.3928(18) . ?
C36 C41 1.3961(12) . ?
C37 C38 1.3917(17) . ?
C38 C39 1.3988(15) . ?
C39 C40 1.379(2) . ?
C40 C41 1.4002(15) . ?
C42 C47 1.3960(11) . ?
C42 C43 1.4014(16) . ?
C43 C44 1.3830(17) . ?
C44 C45 1.3980(13) . ?
C45 C46 1.3813(18) . ?
C46 C47 1.4084(16) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 O1 C1 O2 -78.96(11) . . . . ?
C9 O1 C1 C2 40.26(11) . . . . ?
C9 O1 C1 C13 160.83(8) . . . . ?
O1 C1 O2 C20 -75.95(11) . . . . ?
C2 C1 O2 C20 162.87(8) . . . . ?
C13 C1 O2 C20 42.29(11) . . . . ?
O2 C1 C2 C3 69.02(12) . . . . ?
O1 C1 C2 C3 -50.99(13) . . . . ?
C13 C1 C2 C3 -170.02(10) . . . . ?
C1 C2 C3 C4 33.94(14) . . . . ?
C1 C2 C3 C10 -88.99(12) . . . . ?
C1 C2 C3 C11 152.43(11) . . . . ?
C10 C3 C4 C9 116.56(12) . . . . ?
C2 C3 C4 C9 -7.35(14) . . . . ?
C11 C3 C4 C9 -124.14(12) . . . . ?
C10 C3 C4 C5 -64.00(13) . . . . ?
C2 C3 C4 C5 172.09(9) . . . . ?
C11 C3 C4 C5 55.31(15) . . . . ?
C9 C4 C5 C6 2.52(17) . . . . ?
C3 C4 C5 C6 -176.95(11) . . . . ?
C4 C5 C6 C7 0.30(18) . . . . ?
C4 C5 C6 C12 -179.23(11) . . . . ?
C5 C6 C7 C8 -2.21(18) . . . . ?
C12 C6 C7 C8 177.33(12) . . . . ?
C6 C7 C8 C9 1.21(17) . . . . ?
C6 C7 C8 P1 -177.60(9) . . . . ?
C24 P1 C8 C7 -18.38(10) . . . . ?
C35 P1 C8 C7 81.44(10) . . . . ?
C24 P1 C8 C9 162.82(8) . . . . ?
C35 P1 C8 C9 -97.36(9) . . . . ?
C1 O1 C9 C4 -14.90(13) . . . . ?
C1 O1 C9 C8 166.39(9) . . . . ?
C5 C4 C9 O1 177.83(9) . . . . ?
C3 C4 C9 O1 -2.71(16) . . . . ?
C5 C4 C9 C8 -3.53(15) . . . . ?
C3 C4 C9 C8 175.92(10) . . . . ?
C7 C8 C9 O1 -179.52(9) . . . . ?
P1 C8 C9 O1 -0.67(13) . . . . ?
C7 C8 C9 C4 1.75(16) . . . . ?
P1 C8 C9 C4 -179.40(8) . . . . ?
O2 C1 C13 C14 -56.08(12) . . . . ?
O1 C1 C13 C14 63.28(12) . . . . ?
C2 C1 C13 C14 -175.44(10) . . . . ?
C1 C13 C14 C15 38.19(13) . . . . ?
C1 C13 C14 C22 -84.38(11) . . . . ?
C1 C13 C14 C21 157.49(10) . . . . ?
C13 C14 C15 C20 -9.37(13) . . . . ?
C22 C14 C15 C20 113.88(12) . . . . ?
C21 C14 C15 C20 -126.68(11) . . . . ?
C13 C14 C15 C16 171.76(9) . . . . ?
C22 C14 C15 C16 -64.99(13) . . . . ?
C21 C14 C15 C16 54.45(14) . . . . ?
C20 C15 C16 C17 1.43(17) . . . . ?
C14 C15 C16 C17 -179.65(10) . . . . ?
C15 C16 C17 C18 2.80(17) . . . . ?
C15 C16 C17 C23 -175.02(11) . . . . ?
C16 C17 C18 C19 -3.36(17) . . . . ?
C23 C17 C18 C19 174.42(11) . . . . ?
C17 C18 C19 C20 -0.31(16) . . . . ?
C17 C18 C19 P2 177.48(9) . . . . ?
C47 P2 C19 C18 -18.80(10) . . . . ?
C36 P2 C19 C18 81.99(10) . . . . ?
C47 P2 C19 C20 158.98(8) . . . . ?
C36 P2 C19 C20 -100.23(8) . . . . ?
C1 O2 C20 C15 -14.67(13) . . . . ?
C1 O2 C20 C19 166.52(8) . . . . ?
C16 C15 C20 O2 175.98(10) . . . . ?
C14 C15 C20 O2 -2.92(15) . . . . ?
C16 C15 C20 C19 -5.28(15) . . . . ?
C14 C15 C20 C19 175.83(10) . . . . ?
C18 C19 C20 O2 -176.41(9) . . . . ?
P2 C19 C20 O2 5.70(12) . . . . ?
C18 C19 C20 C15 4.75(15) . . . . ?
P2 C19 C20 C15 -173.14(8) . . . . ?
C35 P1 C24 C29 -15.33(12) . . . . ?
C8 P1 C24 C29 85.87(11) . . . . ?
C35 P1 C24 C25 162.54(11) . . . . ?
C8 P1 C24 C25 -96.26(11) . . . . ?
C29 C24 C25 C26 -0.7(2) . . . . ?
P1 C24 C25 C26 -178.68(11) . . . . ?
C24 C25 C26 C27 0.7(2) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 C29 -0.4(2) . . . . ?
C30 O3 C29 C28 -155.38(12) . . . . ?
C30 O3 C29 C24 26.6(2) . . . . ?
C27 C28 C29 O3 -177.64(13) . . . . ?
C27 C28 C29 C24 0.4(2) . . . . ?
C25 C24 C29 O3 178.02(12) . . . . ?
P1 C24 C29 O3 -4.07(19) . . . . ?
C25 C24 C29 C28 0.13(19) . . . . ?
P1 C24 C29 C28 178.04(10) . . . . ?
C29 O3 C30 C31 157.20(13) . . . . ?
C29 O3 C30 C35 -23.3(2) . . . . ?
O3 C30 C31 C32 -178.96(15) . . . . ?
C35 C30 C31 C32 1.5(2) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C33 C34 C35 0.5(2) . . . . ?
C33 C34 C35 C30 0.2(2) . . . . ?
C33 C34 C35 P1 -178.42(12) . . . . ?
O3 C30 C35 C34 179.29(14) . . . . ?
C31 C30 C35 C34 -1.2(2) . . . . ?
O3 C30 C35 P1 -2.1(2) . . . . ?
C31 C30 C35 P1 177.38(11) . . . . ?
C24 P1 C35 C34 -163.29(12) . . . . ?
C8 P1 C35 C34 93.17(12) . . . . ?
C24 P1 C35 C30 18.14(13) . . . . ?
C8 P1 C35 C30 -85.39(12) . . . . ?
C47 P2 C36 C37 178.15(11) . . . . ?
C19 P2 C36 C37 75.33(12) . . . . ?
C47 P2 C36 C41 -5.84(12) . . . . ?
C19 P2 C36 C41 -108.66(11) . . . . ?
C41 C36 C37 C38 0.4(2) . . . . ?
P2 C36 C37 C38 176.66(13) . . . . ?
C36 C37 C38 C39 -0.4(2) . . . . ?
C37 C38 C39 C40 0.4(2) . . . . ?
C38 C39 C40 C41 -0.5(2) . . . . ?
C42 O4 C41 C36 2.5(2) . . . . ?
C42 O4 C41 C40 -177.69(12) . . . . ?
C37 C36 C41 O4 179.32(13) . . . . ?
P2 C36 C41 O4 3.28(19) . . . . ?
C37 C36 C41 C40 -0.5(2) . . . . ?
P2 C36 C41 C40 -176.55(11) . . . . ?
C39 C40 C41 O4 -179.28(14) . . . . ?
C39 C40 C41 C36 0.6(2) . . . . ?
C41 O4 C42 C47 -3.9(2) . . . . ?
C41 O4 C42 C43 176.56(12) . . . . ?
O4 C42 C43 C44 178.34(13) . . . . ?
C47 C42 C43 C44 -1.2(2) . . . . ?
C42 C43 C44 C45 0.0(2) . . . . ?
C43 C44 C45 C46 0.7(2) . . . . ?
C44 C45 C46 C47 -0.1(2) . . . . ?
O4 C42 C47 C46 -177.75(13) . . . . ?
C43 C42 C47 C46 1.75(19) . . . . ?
O4 C42 C47 P2 -0.57(19) . . . . ?
C43 C42 C47 P2 178.93(10) . . . . ?
C45 C46 C47 C42 -1.1(2) . . . . ?
C45 C46 C47 P2 -178.46(11) . . . . ?
C36 P2 C47 C42 4.64(12) . . . . ?
C19 P2 C47 C42 108.37(11) . . . . ?
C36 P2 C47 C46 -178.22(11) . . . . ?
C19 P2 C47 C46 -74.48(11) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144818
2 PubChem 66556331
