#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/80/4518027.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_4518027
loop_
_publ_author_name
'Katagiri, Kosuke'
'Ohara, Masahiro'
'Ikehara, Masahiro'
'Higashimura, Ikkei'
'Isono, Koshiro'
_publ_section_title
;
 Oxaphosphacyclophanes Constructed from a Bis(triphenylphosphine oxide)
 Moiety Linked by Dioxyalkyl Chains: Synthesis and Crystal Structures.
;
_journal_issue                   37
_journal_name_full               'ACS omega'
_journal_page_first              23621
_journal_page_last               23630
_journal_paper_doi               10.1021/acsomega.0c02177
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         '0.5(C42 H38 O6 P2), C H Cl3'
_chemical_formula_sum            'C22 H20 Cl3 O3 P'
_chemical_formula_weight         469.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-10
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                76.4018(17)
_cell_angle_beta                 81.4278(17)
_cell_angle_gamma                80.7315(19)
_cell_formula_units_Z            8
_cell_length_a                   11.0373(3)
_cell_length_b                   20.9634(4)
_cell_length_c                   24.3544(5)
_cell_measurement_reflns_used    12631
_cell_measurement_temperature    173
_cell_measurement_theta_max      76.6910
_cell_measurement_theta_min      3.7550
_cell_volume                     5369.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00   4.00   0.50    1.50    --    0.00 -19.00 -90.00   88
  2  ω    -57.00 -10.00   0.50    1.50    --    0.00 -37.00   0.00   94
  3  ω    -16.00  10.00   0.50    1.50    --    0.00  37.00-120.00   52
  4  ω    -66.00  22.00   0.50    1.50    --    0.00 -57.00-120.00  176
  5  ω    -21.00  85.00   0.50    1.50    --    0.00  57.00-120.00  212
  6  ω    -17.00  52.00   0.50    1.50    --    0.00  37.00 120.00  138
  7  ω     94.00 119.00   0.50    1.50    --  101.00 -82.00 120.00   50
  8  ω     12.00 116.00   0.50    1.50    --  101.00 -30.00 -30.00  208
  9  ω     25.00 127.00   0.50    1.50    --  101.00 -82.00-150.00  204
 10  ω     48.00 132.00   0.50    1.50    --  101.00 -82.00  60.00  168
 11  ω     18.00 105.00   0.50    1.50    --  101.00 -61.00-150.00  174
 12  ω     32.00 122.00   0.50    1.50    --  101.00 -61.00  60.00  180
 13  ω     13.00 114.00   0.50    1.50    --  101.00 -30.00-120.00  202
 14  ω     23.00  76.00   0.50    1.50    --  101.00 -82.00   0.00  106
 15  ω     91.00 183.00   0.50    1.50    --  101.00  15.00 -30.00  184
 16  ω     12.00 131.00   0.50    1.50    --  101.00 -82.00 -90.00  238
 17  ω     86.00 111.00   0.50    1.50    --  101.00 -82.00   0.00   50
 18  ω    151.00 177.00   0.50    1.50    --  101.00  30.00-150.00   52
 19  ω     18.00 124.00   0.50    1.50    --  101.00 -15.00  60.00  212
 20  ω     92.00 180.00   0.50    1.50    --  101.00  15.00  60.00  176
 21  ω     61.00 108.00   0.50    1.50    --  101.00 -82.00 150.00   94
 22  ω     77.00 102.00   0.50    1.50    --  101.00 -82.00-120.00   50
 23  ω     93.00 119.00   0.50    1.50    --  101.00 -82.00 -38.96   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295845000
_diffrn_orient_matrix_UB_12      0.0480055000
_diffrn_orient_matrix_UB_13      -0.0562157000
_diffrn_orient_matrix_UB_21      -0.1267484000
_diffrn_orient_matrix_UB_22      0.0246009000
_diffrn_orient_matrix_UB_23      0.0292441000
_diffrn_orient_matrix_UB_31      0.0577523000
_diffrn_orient_matrix_UB_32      0.0539155000
_diffrn_orient_matrix_UB_33      0.0166563000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64652
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.374
_diffrn_reflns_theta_min         3.760
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         21950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1230P)²+0.8356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9123
_reflns_number_total             21950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c02177_si_001.cif
_cod_data_source_block           exp_375
_cod_depositor_comments
'Adding full bibliography for 4518025--4518030.cif.'
_cod_database_code               4518027
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C42H38O6P2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl2(0.7) Cl5(0.7) Cl2A(0.7) Cl7(0.7) Cl6(0.7) Cl11(0.7) Cl8(0.7)
 Cl4(0.7) Cl10(0.7) Cl3(0.7) Cl9(0.7) H85(0.7) H85A(0.3) H86(0.7) H86A(0.3)
 H88(0.7) H88A(0.3) H87(0.7) H87A(0.3) Cl12(0.7) Cl19(0.3) Cl14(0.3) Cl18(0.3)
 Cl24(0.3) Cl21(0.3) Cl13(0.3) Cl23(0.3) Cl17(0.3) Cl15(0.3) Cl20(0.3)
 Cl22(0.3) Cl16(0.3)
3.a Ternary CH refined with riding coordinates:
 C85(H85), C85(H85A), C86(H86), C86(H86A), C88(H88), C88(H88A), C87(H87),
 C87(H87A)
3.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C37(H37A,H37B), C79(H79A,H79B), C41(H41A,H41B), C83(H83A,
 H83B), C81(H81A,H81B), C84(H84A,H84B), C39(H39A,H39B), C40(H40A,H40B),
 C80(H80A,H80B), C38(H38A,H38B), C42(H42A,H42B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C74(H74), C33(H33), C57(H57), C15(H15), C75(H75), C35(H35),
 C36(H36), C59(H59), C60(H60), C78(H78), C44(H44), C17(H17), C2(H2), C18(H18),
 C77(H77), C62(H62), C32(H32), C20(H20), C56(H56), C8(H8), C51(H51), C68(H68),
 C26(H26), C50(H50), C12(H12), C69(H69), C72(H72), C9(H9), C27(H27), C30(H30),
 C11(H11), C29(H29), C71(H71), C54(H54), C66(H66), C6(H6), C53(H53), C45(H45),
 C48(H48), C63(H63), C3(H3), C24(H24), C21(H21), C46(H46), C5(H5), C4(H4),
 C64(H64), C47(H47), C65(H65), C22(H22), C23(H23)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.356
_oxdiff_exptl_absorpt_empirical_full_min 0.642
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.90114(9) 0.81862(5) 0.12200(4) 0.0338(2) Uani 1 1 d . . . . .
P3 P 0.40112(10) 0.31872(5) 0.12192(4) 0.0342(2) Uani 1 1 d . . . . .
P2 P 0.47252(10) 0.39008(5) 0.37814(4) 0.0340(2) Uani 1 1 d . . . . .
P4 P -0.02750(10) -0.10990(5) 0.37796(4) 0.0342(2) Uani 1 1 d . . . . .
O2 O 0.3365(2) 0.39021(12) 0.39037(11) 0.0410(6) Uani 1 1 d . . . . .
O7 O 0.3332(2) 0.38713(12) 0.10962(11) 0.0392(6) Uani 1 1 d . . . . .
O8 O -0.1639(2) -0.11019(12) 0.39027(10) 0.0388(6) Uani 1 1 d . . . . .
O12 O 0.1290(3) 0.11139(13) 0.45164(11) 0.0435(7) Uani 1 1 d . . . . .
O1 O 0.8329(2) 0.88660(12) 0.10968(11) 0.0413(6) Uani 1 1 d . . . . .
O10 O 0.1478(3) 0.12957(13) 0.04828(11) 0.0416(7) Uani 1 1 d . . . . .
O4 O 0.6473(3) 0.62947(13) 0.04845(12) 0.0450(7) Uani 1 1 d . . . . .
O6 O 0.6296(3) 0.61164(12) 0.45166(11) 0.0420(7) Uani 1 1 d . . . . .
O11 O 0.1302(3) -0.02579(14) 0.13062(11) 0.0496(7) Uani 1 1 d . . . . .
O5 O 0.6298(3) 0.47429(14) 0.13073(11) 0.0469(7) Uani 1 1 d . . . . .
O3 O 0.8532(3) 0.69798(13) 0.36949(11) 0.0496(7) Uani 1 1 d . . . . .
O9 O 0.3543(3) 0.19794(13) 0.36903(11) 0.0479(7) Uani 1 1 d . . . . .
Cl2 Cl 0.6421(3) 1.04656(13) 0.0730(2) 0.1402(15) Uani 0.7 1 d . . P A 1
Cl5 Cl 0.5698(3) 1.03570(14) 0.4018(2) 0.1314(13) Uani 0.7 1 d . . P B 1
Cl2A Cl 0.4815(3) 0.94737(16) 0.0983(2) 0.1340(13) Uani 0.7 1 d . . P A 1
Cl7 Cl -0.0185(3) 0.44710(16) 0.0980(2) 0.1304(13) Uani 0.7 1 d . . P C 1
Cl6 Cl 0.5010(2) 0.90573(15) 0.4266(2) 0.1404(15) Uani 0.7 1 d . . P B 1
Cl11 Cl 0.0697(3) 0.53565(14) 0.4016(2) 0.1338(13) Uani 0.7 1 d . . P D 1
Cl8 Cl 0.1420(3) 0.54648(13) 0.07259(19) 0.1372(14) Uani 0.7 1 d . . P C 1
C55 C 0.3353(4) 0.26238(17) 0.09334(14) 0.0332(8) Uani 1 1 d . . . . .
C73 C 0.0228(4) -0.04852(19) 0.40686(15) 0.0377(9) Uani 1 1 d . . . . .
C13 C 0.8355(4) 0.76259(18) 0.09289(15) 0.0357(9) Uani 1 1 d . . . . .
C16 C 0.7146(4) 0.67153(18) 0.06191(15) 0.0358(9) Uani 1 1 d . . . . .
C76 C 0.1011(4) 0.05686(18) 0.43807(15) 0.0350(8) Uani 1 1 d . . . . .
C34 C 0.5995(4) 0.55649(19) 0.43834(15) 0.0374(9) Uani 1 1 d . . . . .
C58 C 0.2155(4) 0.17142(18) 0.06168(15) 0.0356(9) Uani 1 1 d . . . . .
C31 C 0.5249(3) 0.45061(16) 0.40716(14) 0.0315(8) Uani 1 1 d . . . . .
C49 C 0.3932(4) 0.28345(18) 0.19690(15) 0.0369(9) Uani 1 1 d . . . . .
C61 C 0.0563(4) -0.18876(19) 0.40675(15) 0.0380(9) Uani 1 1 d . . . . .
C14 C 0.9011(4) 0.70564(18) 0.07890(15) 0.0372(9) Uani 1 1 d . . . . .
H14 H 0.9861 0.6974 0.0802 0.045 Uiso 1 1 calc R . . . .
C74 C -0.0573(4) 0.00973(19) 0.40974(16) 0.0413(9) Uani 1 1 d . . . . .
H74 H -0.1379 0.0134 0.4013 0.050 Uiso 1 1 calc R . . . .
C33 C 0.4809(4) 0.56123(19) 0.42451(16) 0.0408(9) Uani 1 1 d . . . . .
H33 H 0.4265 0.5999 0.4253 0.049 Uiso 1 1 calc R . . . .
C57 C 0.1491(4) 0.22911(19) 0.07521(16) 0.0409(9) Uani 1 1 d . . . . .
H57 H 0.0641 0.2372 0.0738 0.049 Uiso 1 1 calc R . . . .
C15 C 0.8420(4) 0.66077(18) 0.06308(16) 0.0410(9) Uani 1 1 d . . . . .
H15 H 0.8876 0.6230 0.0531 0.049 Uiso 1 1 calc R . . . .
C75 C -0.0187(4) 0.06185(18) 0.42493(17) 0.0412(9) Uani 1 1 d . . . . .
H75 H -0.0730 0.1004 0.4264 0.049 Uiso 1 1 calc R . . . .
C52 C 0.3624(4) 0.2289(2) 0.31316(16) 0.0419(10) Uani 1 1 d . . . . .
C35 C 0.6822(4) 0.49925(19) 0.43699(16) 0.0413(9) Uani 1 1 d . . . . .
H35 H 0.7617 0.4959 0.4468 0.050 Uiso 1 1 calc R . . . .
C36 C 0.6437(4) 0.44719(19) 0.42074(17) 0.0402(9) Uani 1 1 d . . . . .
H36 H 0.6990 0.4091 0.4189 0.048 Uiso 1 1 calc R . . . .
C67 C 0.0208(4) -0.08849(18) 0.30277(15) 0.0379(9) Uani 1 1 d . . . . .
C59 C 0.3429(4) 0.15950(18) 0.06284(16) 0.0393(9) Uani 1 1 d . . . . .
H59 H 0.3881 0.1217 0.0528 0.047 Uiso 1 1 calc R . . . .
C70 C 0.0877(4) -0.0454(2) 0.18621(16) 0.0434(10) Uani 1 1 d . . . . .
C60 C 0.4018(4) 0.20432(19) 0.07909(16) 0.0423(10) Uani 1 1 d . . . . .
H60 H 0.4867 0.1959 0.0806 0.051 Uiso 1 1 calc R . . . .
C7 C 0.8932(4) 0.78368(19) 0.19687(15) 0.0375(9) Uani 1 1 d . . . . .
C28 C 0.5874(4) 0.45456(18) 0.18664(15) 0.0412(10) Uani 1 1 d . . . . .
C78 C 0.1420(4) -0.05349(18) 0.42102(15) 0.0386(9) Uani 1 1 d . . . . .
H78 H 0.1964 -0.0920 0.4198 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5216(4) 0.41158(18) 0.30312(15) 0.0369(9) Uani 1 1 d . . . . .
C19 C 0.5575(3) 0.31025(17) 0.40638(16) 0.0357(8) Uani 1 1 d . . . . .
C44 C 0.5938(4) 0.32232(19) 0.03476(16) 0.0445(10) Uani 1 1 d . . . . .
H44 H 0.5334 0.3230 0.0117 0.053 Uiso 1 1 calc R . . . .
C17 C 0.6473(4) 0.72869(18) 0.07516(16) 0.0409(9) Uani 1 1 d . . . . .
H17 H 0.5623 0.7367 0.0739 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5622(4) 0.31603(17) 0.09284(17) 0.0383(9) Uani 1 1 d . . . . .
C2 C 1.0934(4) 0.82249(19) 0.03515(18) 0.0464(10) Uani 1 1 d . . . . .
H2 H 1.0330 0.8231 0.0121 0.056 Uiso 1 1 calc R . . . .
C82 C 0.0416(4) 0.0062(2) 0.09177(15) 0.0451(10) Uani 1 1 d . . . . .
H82A H -0.0049 0.0452 0.1035 0.054 Uiso 1 1 calc R . . . .
H82B H -0.0157 -0.0237 0.0903 0.054 Uiso 1 1 calc R . . . .
C18 C 0.7073(4) 0.77359(19) 0.09023(15) 0.0382(9) Uani 1 1 d . . . . .
H18 H 0.6620 0.8121 0.0989 0.046 Uiso 1 1 calc R . . . .
C77 C 0.1803(4) -0.00116(18) 0.43705(15) 0.0387(9) Uani 1 1 d . . . . .
H77 H 0.2597 -0.0053 0.4471 0.046 Uiso 1 1 calc R . . . .
C37 C 0.7615(4) 0.7256(2) 0.40890(16) 0.0460(10) Uani 1 1 d . . . . .
H37A H 0.6797 0.7292 0.3975 0.055 Uiso 1 1 calc R . . . .
H37B H 0.7773 0.7693 0.4104 0.055 Uiso 1 1 calc R . . . .
C62 C 0.0629(4) -0.20801(19) 0.46498(17) 0.0449(10) Uani 1 1 d . . . . .
H62 H 0.0315 -0.1780 0.4879 0.054 Uiso 1 1 calc R . . . .
C32 C 0.4431(4) 0.50878(17) 0.40959(15) 0.0382(9) Uani 1 1 d . . . . .
H32 H 0.3626 0.5119 0.4011 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5631(4) 0.2923(2) 0.46484(17) 0.0457(10) Uani 1 1 d . . . . .
H20 H 0.5321 0.3224 0.4878 0.055 Uiso 1 1 calc R . . . .
C79 C 0.2614(4) 0.22649(18) 0.40780(15) 0.0431(10) Uani 1 1 d . . . . .
H79A H 0.1800 0.2303 0.3959 0.052 Uiso 1 1 calc R . . . .
H79B H 0.2777 0.2701 0.4093 0.052 Uiso 1 1 calc R . . . .
C56 C 0.2072(4) 0.27402(19) 0.09049(17) 0.0412(9) Uani 1 1 d . . . . .
H56 H 0.1616 0.3125 0.0991 0.049 Uiso 1 1 calc R . . . .
C8 C 0.8113(4) 0.81602(19) 0.23397(17) 0.0435(10) Uani 1 1 d . . . . .
H8 H 0.7670 0.8566 0.2194 0.052 Uiso 1 1 calc R . . . .
C51 C 0.2959(4) 0.28895(19) 0.29179(16) 0.0437(10) Uani 1 1 d . . . . .
H51 H 0.2410 0.3112 0.3160 0.052 Uiso 1 1 calc R . . . .
C10 C 0.8612(4) 0.7289(2) 0.31361(16) 0.0433(10) Uani 1 1 d . . . . .
C68 C -0.0688(4) -0.06371(18) 0.26621(16) 0.0415(9) Uani 1 1 d . . . . .
H68 H -0.1519 -0.0613 0.2806 0.050 Uiso 1 1 calc R . . . .
C41 C 0.6166(4) 0.5252(2) 0.03387(16) 0.0480(11) Uani 1 1 d . . . . .
H41A H 0.6582 0.4853 0.0222 0.058 Uiso 1 1 calc R . . . .
H41B H 0.5609 0.5478 0.0061 0.058 Uiso 1 1 calc R . . . .
C1 C 1.0623(4) 0.81623(17) 0.09400(15) 0.0375(9) Uani 1 1 d . . . . .
C83 C 0.1161(4) 0.02538(19) 0.03448(16) 0.0458(10) Uani 1 1 d . . . . .
H83A H 0.1573 -0.0145 0.0227 0.055 Uiso 1 1 calc R . . . .
H83B H 0.0602 0.0481 0.0068 0.055 Uiso 1 1 calc R . . . .
C26 C 0.4318(4) 0.43583(19) 0.26639(16) 0.0421(10) Uani 1 1 d . . . . .
H26 H 0.3488 0.4372 0.2810 0.050 Uiso 1 1 calc R . . . .
C81 C 0.2518(4) 0.10945(19) 0.46520(16) 0.0418(10) Uani 1 1 d . . . . .
H81A H 0.3120 0.0926 0.4370 0.050 Uiso 1 1 calc R . . . .
H81B H 0.2624 0.0807 0.5022 0.050 Uiso 1 1 calc R . . . .
C84 C 0.2117(4) 0.06941(18) 0.03453(16) 0.0413(10) Uani 1 1 d . . . . .
H84A H 0.2678 0.0478 0.0625 0.050 Uiso 1 1 calc R . . . .
H84B H 0.2594 0.0786 -0.0026 0.050 Uiso 1 1 calc R . . . .
C39 C 0.7520(4) 0.6098(2) 0.46539(17) 0.0440(10) Uani 1 1 d . . . . .
H39A H 0.8124 0.5930 0.4372 0.053 Uiso 1 1 calc R . . . .
H39B H 0.7623 0.5810 0.5023 0.053 Uiso 1 1 calc R . . . .
C50 C 0.3118(4) 0.31608(19) 0.23339(15) 0.0406(9) Uani 1 1 d . . . . .
H50 H 0.2671 0.3566 0.2189 0.049 Uiso 1 1 calc R . . . .
C40 C 0.5423(4) 0.50637(19) 0.09129(16) 0.0446(10) Uani 1 1 d . . . . .
H40A H 0.4960 0.5455 0.1027 0.054 Uiso 1 1 calc R . . . .
H40B H 0.4847 0.4766 0.0899 0.054 Uiso 1 1 calc R . . . .
C12 C 0.9602(4) 0.7231(2) 0.21998(17) 0.0477(11) Uani 1 1 d . . . . .
H12 H 1.0158 0.7006 0.1962 0.057 Uiso 1 1 calc R . . . .
C69 C -0.0353(4) -0.04225(19) 0.20796(15) 0.0417(10) Uani 1 1 d . . . . .
H69 H -0.0961 -0.0258 0.1838 0.050 Uiso 1 1 calc R . . . .
C80 C 0.2694(4) 0.17940(19) 0.46562(16) 0.0448(10) Uani 1 1 d . . . . .
H80A H 0.3495 0.1788 0.4777 0.054 Uiso 1 1 calc R . . . .
H80B H 0.2067 0.1959 0.4932 0.054 Uiso 1 1 calc R . . . .
C72 C 0.1442(4) -0.0916(2) 0.28017(17) 0.0501(11) Uani 1 1 d . . . . .
H72 H 0.2051 -0.1081 0.3043 0.060 Uiso 1 1 calc R . . . .
C9 C 0.7939(4) 0.78934(19) 0.29216(16) 0.0439(10) Uani 1 1 d . . . . .
H9 H 0.7383 0.8115 0.3162 0.053 Uiso 1 1 calc R . . . .
C27 C 0.4633(4) 0.4583(2) 0.20807(17) 0.0461(10) Uani 1 1 d . . . . .
H27 H 0.4023 0.4754 0.1841 0.055 Uiso 1 1 calc R . . . .
C30 C 0.6454(4) 0.4083(2) 0.28036(17) 0.0484(11) Uani 1 1 d . . . . .
H30 H 0.7066 0.3916 0.3043 0.058 Uiso 1 1 calc R . . . .
C11 C 0.9447(4) 0.6963(2) 0.27782(16) 0.0525(12) Uani 1 1 d . . . . .
H11 H 0.9906 0.6563 0.2926 0.063 Uiso 1 1 calc R . . . .
C38 C 0.7704(4) 0.6790(2) 0.46613(16) 0.0482(11) Uani 1 1 d . . . . .
H38A H 0.8510 0.6782 0.4778 0.058 Uiso 1 1 calc R . . . .
H38B H 0.7085 0.6955 0.4940 0.058 Uiso 1 1 calc R . . . .
C29 C 0.6787(4) 0.4294(2) 0.22274(17) 0.0503(11) Uani 1 1 d . . . . .
H29 H 0.7616 0.4268 0.2081 0.060 Uiso 1 1 calc R . . . .
Cl4 Cl 0.5469(5) 0.9785(3) 0.3111(2) 0.212(2) Uani 0.7 1 d . . P B 1
C71 C 0.1782(4) -0.0706(2) 0.22262(18) 0.0520(11) Uani 1 1 d . . . . .
H71 H 0.2613 -0.0732 0.2082 0.062 Uiso 1 1 calc R . . . .
Cl10 Cl 0.0481(5) 0.4781(3) 0.31052(19) 0.208(2) Uani 0.7 1 d . . P D 1
Cl3 Cl 0.5569(5) 0.9874(3) 0.1892(2) 0.206(2) Uani 0.7 1 d . . P A 1
C42 C 0.7116(4) 0.56943(18) 0.03447(17) 0.0434(10) Uani 1 1 d . . . . .
H42A H 0.7675 0.5477 0.0625 0.052 Uiso 1 1 calc R . . . .
H42B H 0.7597 0.5789 -0.0025 0.052 Uiso 1 1 calc R . . . .
C54 C 0.4607(4) 0.2234(2) 0.21933(17) 0.0522(12) Uani 1 1 d . . . . .
H54 H 0.5162 0.2012 0.1952 0.063 Uiso 1 1 calc R . . . .
C66 C 0.1035(4) -0.2346(2) 0.37347(17) 0.0493(11) Uani 1 1 d . . . . .
H66 H 0.1001 -0.2226 0.3344 0.059 Uiso 1 1 calc R . . . .
C6 C 1.1548(4) 0.8156(2) 0.12733(18) 0.0500(11) Uani 1 1 d . . . . .
H6 H 1.1355 0.8116 0.1664 0.060 Uiso 1 1 calc R . . . .
C53 C 0.4462(4) 0.1964(2) 0.27678(18) 0.0502(11) Uani 1 1 d . . . . .
H53 H 0.4924 0.1564 0.2913 0.060 Uiso 1 1 calc R . . . .
C45 C 0.7150(4) 0.3277(2) 0.0107(2) 0.0544(12) Uani 1 1 d . . . . .
H45 H 0.7354 0.3314 -0.0282 0.065 Uiso 1 1 calc R . . . .
C48 C 0.6543(4) 0.3155(2) 0.12648(18) 0.0503(11) Uani 1 1 d . . . . .
H48 H 0.6351 0.3111 0.1656 0.060 Uiso 1 1 calc R . . . .
C63 C 0.1149(5) -0.2707(2) 0.4895(2) 0.0591(13) Uani 1 1 d . . . . .
H63 H 0.1181 -0.2827 0.5286 0.071 Uiso 1 1 calc R . . . .
C3 C 1.2142(4) 0.8278(2) 0.0115(2) 0.0566(12) Uani 1 1 d . . . . .
H3 H 1.2345 0.8322 -0.0275 0.068 Uiso 1 1 calc R . . . .
C24 C 0.6043(4) 0.2648(2) 0.37291(19) 0.0506(11) Uani 1 1 d . . . . .
H24 H 0.6010 0.2766 0.3338 0.061 Uiso 1 1 calc R . . . .
Cl9 Cl 0.0571(5) 0.4872(3) 0.18890(19) 0.206(2) Uani 0.7 1 d . . P C 1
C21 C 0.6161(4) 0.2285(2) 0.48832(19) 0.0540(11) Uani 1 1 d . . . . .
H21 H 0.6202 0.2161 0.5273 0.065 Uiso 1 1 calc R . . . .
C46 C 0.8046(4) 0.3275(2) 0.0441(2) 0.0602(13) Uani 1 1 d . . . . .
H46 H 0.8855 0.3315 0.0278 0.072 Uiso 1 1 calc R . . . .
C5 C 1.2744(5) 0.8209(2) 0.1030(2) 0.0617(13) Uani 1 1 d . . . . .
H5 H 1.3353 0.8207 0.1257 0.074 Uiso 1 1 calc R . . . .
C4 C 1.3049(4) 0.8266(2) 0.0450(2) 0.0589(12) Uani 1 1 d . . . . .
H4 H 1.3862 0.8295 0.0288 0.071 Uiso 1 1 calc R . . . .
C64 C 0.1625(4) -0.3157(2) 0.4557(2) 0.0573(12) Uani 1 1 d . . . . .
H64 H 0.1989 -0.3578 0.4719 0.069 Uiso 1 1 calc R . . . .
C47 C 0.7743(4) 0.3214(2) 0.1017(2) 0.0614(13) Uani 1 1 d . . . . .
H47 H 0.8352 0.3212 0.1243 0.074 Uiso 1 1 calc R . . . .
C65 C 0.1554(5) -0.2977(2) 0.3976(2) 0.0601(13) Uani 1 1 d . . . . .
H65 H 0.1856 -0.3280 0.3748 0.072 Uiso 1 1 calc R . . . .
C22 C 0.6618(5) 0.1839(2) 0.4554(2) 0.0623(13) Uani 1 1 d . . . . .
H22 H 0.6967 0.1415 0.4718 0.075 Uiso 1 1 calc R . . . .
C23 C 0.6558(5) 0.2022(2) 0.3975(2) 0.0624(14) Uani 1 1 d . . . . .
H23 H 0.6869 0.1720 0.3748 0.075 Uiso 1 1 calc R . . . .
C85 C 0.6014(5) 0.9766(3) 0.1203(3) 0.0876(19) Uani 1 1 d . . . . .
H85 H 0.6733 0.9424 0.1210 0.105 Uiso 0.7 1 calc R . P A 1
H85A H 0.6808 0.9484 0.1163 0.105 Uiso 0.3 1 calc R . P A 2
C86 C 0.5860(5) 0.9613(3) 0.3804(3) 0.0863(19) Uani 1 1 d . . . . .
H86 H 0.6732 0.9424 0.3797 0.104 Uiso 0.7 1 calc R . P B 1
H86A H 0.6673 0.9352 0.3851 0.104 Uiso 0.3 1 calc R . P B 2
C88 C 0.0854(6) 0.4614(4) 0.3797(3) 0.095(2) Uani 1 1 d . . . . .
H88 H 0.1728 0.4427 0.3790 0.114 Uiso 0.7 1 calc R . P D 1
H88A H 0.1670 0.4355 0.3840 0.114 Uiso 0.3 1 calc R . P D 2
C87 C 0.1002(6) 0.4762(3) 0.1204(3) 0.096(2) Uani 1 1 d . . . . .
H87 H 0.1720 0.4419 0.1212 0.115 Uiso 0.7 1 calc R . P C 1
H87A H 0.1797 0.4482 0.1163 0.115 Uiso 0.3 1 calc R . P C 2
Cl12 Cl 0.0015(2) 0.40584(16) 0.42803(18) 0.1372(14) Uani 0.7 1 d . . P D 1
Cl19 Cl 0.1303(8) 0.5496(3) 0.1342(4) 0.131(3) Uani 0.3 1 d . . P C 2
Cl14 Cl 0.6311(8) 1.0494(4) 0.1346(4) 0.131(3) Uani 0.3 1 d . . P A 2
Cl18 Cl 0.4911(6) 0.9093(5) 0.3651(4) 0.134(3) Uani 0.3 1 d . . P B 2
Cl24 Cl -0.0083(6) 0.4097(4) 0.3660(4) 0.136(3) Uani 0.3 1 d . . P D 2
Cl21 Cl 0.0423(10) 0.4958(7) 0.0538(4) 0.198(6) Uani 0.3 1 d . . P C 2
Cl13 Cl 0.5431(10) 0.9961(7) 0.0537(4) 0.202(6) Uani 0.3 1 d . . P A 2
Cl23 Cl 0.0278(8) 0.4812(8) 0.4463(4) 0.200(6) Uani 0.3 1 d . . P D 2
Cl17 Cl 0.5268(8) 0.9799(8) 0.4464(4) 0.203(6) Uani 0.3 1 d . . P B 2
Cl15 Cl 0.5146(8) 0.9364(6) 0.1704(5) 0.185(4) Uani 0.3 1 d . . P A 2
Cl20 Cl 0.0161(8) 0.4365(6) 0.1708(5) 0.185(4) Uani 0.3 1 d . . P C 2
Cl22 Cl 0.1048(12) 0.5241(4) 0.3284(5) 0.182(4) Uani 0.3 1 d . . P D 2
Cl16 Cl 0.6064(11) 1.0242(4) 0.3287(5) 0.183(4) Uani 0.3 1 d . . P B 2
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'
Cl Cl 0.3639 0.7018 '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'
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
O1 P1 C13 111.59(17) . . ?
O1 P1 C7 111.91(17) . . ?
O1 P1 C1 112.35(16) . . ?
C13 P1 C1 107.87(18) . . ?
C7 P1 C13 105.05(17) . . ?
C7 P1 C1 107.69(18) . . ?
O7 P3 C55 112.10(16) . . ?
O7 P3 C49 112.01(17) . . ?
O7 P3 C43 112.17(16) . . ?
C55 P3 C49 104.47(16) . . ?
C55 P3 C43 107.30(17) . . ?
C49 P3 C43 108.39(19) . . ?
O2 P2 C31 112.10(16) . . ?
O2 P2 C25 112.01(17) . . ?
O2 P2 C19 112.47(16) . . ?
C31 P2 C25 104.80(16) . . ?
C31 P2 C19 107.39(17) . . ?
C25 P2 C19 107.64(18) . . ?
O8 P4 C73 111.64(17) . . ?
O8 P4 C61 112.01(16) . . ?
O8 P4 C67 111.74(17) . . ?
C73 P4 C61 107.70(18) . . ?
C73 P4 C67 105.06(17) . . ?
C61 P4 C67 108.36(18) . . ?
C76 O12 C81 117.5(3) . . ?
C58 O10 C84 117.8(3) . . ?
C16 O4 C42 118.0(3) . . ?
C34 O6 C39 118.3(3) . . ?
C70 O11 C82 117.9(3) . . ?
C28 O5 C40 118.7(3) . . ?
C10 O3 C37 118.7(3) . . ?
C52 O9 C79 117.8(3) . . ?
C60 C55 P3 123.9(3) . . ?
C56 C55 P3 117.4(3) . . ?
C56 C55 C60 118.4(4) . . ?
C74 C73 P4 118.3(3) . . ?
C78 C73 P4 122.8(3) . . ?
C78 C73 C74 118.5(4) . . ?
C14 C13 P1 123.7(3) . . ?
C14 C13 C18 118.1(3) . . ?
C18 C13 P1 117.8(3) . . ?
O4 C16 C15 125.0(4) . . ?
O4 C16 C17 115.3(4) . . ?
C17 C16 C15 119.6(4) . . ?
O12 C76 C75 114.8(3) . . ?
O12 C76 C77 125.6(4) . . ?
C77 C76 C75 119.6(3) . . ?
O6 C34 C33 116.0(4) . . ?
O6 C34 C35 123.3(4) . . ?
C33 C34 C35 120.7(4) . . ?
O10 C58 C57 115.8(4) . . ?
O10 C58 C59 124.3(4) . . ?
C59 C58 C57 119.9(4) . . ?
C36 C31 P2 124.7(3) . . ?
C36 C31 C32 118.3(3) . . ?
C32 C31 P2 116.5(3) . . ?
C50 C49 P3 118.2(3) . . ?
C50 C49 C54 118.9(3) . . ?
C54 C49 P3 122.8(3) . . ?
C62 C61 P4 119.6(3) . . ?
C66 C61 P4 121.8(3) . . ?
C66 C61 C62 118.2(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(4) . . ?
C75 C74 H74 119.5 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.8(4) . . ?
C56 C57 H57 119.6 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.1(4) . . ?
C74 C75 H75 120.0 . . ?
O9 C52 C51 124.4(4) . . ?
O9 C52 C53 115.5(4) . . ?
C51 C52 C53 120.0(4) . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.7(4) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C68 C67 P4 118.6(3) . . ?
C68 C67 C72 118.5(4) . . ?
C72 C67 P4 122.8(3) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.4(4) . . ?
C60 C59 H59 120.3 . . ?
O11 C70 C69 125.0(4) . . ?
O11 C70 C71 115.4(4) . . ?
C69 C70 C71 119.6(4) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.0(4) . . ?
C59 C60 H60 119.5 . . ?
C8 C7 P1 118.8(3) . . ?
C8 C7 C12 117.9(4) . . ?
C12 C7 P1 123.2(3) . . ?
O5 C28 C27 124.3(4) . . ?
O5 C28 C29 115.1(4) . . ?
C27 C28 C29 120.5(4) . . ?
C73 C78 H78 119.8 . . ?
C73 C78 C77 120.4(4) . . ?
C77 C78 H78 119.8 . . ?
C26 C25 P2 118.3(3) . . ?
C26 C25 C30 118.5(3) . . ?
C30 C25 P2 123.1(3) . . ?
C20 C19 P2 117.7(3) . . ?
C24 C19 P2 122.2(3) . . ?
C24 C19 C20 119.7(4) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C44 C43 P3 119.4(3) . . ?
C44 C43 C48 118.7(4) . . ?
C48 C43 P3 121.4(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
O11 C82 H82A 110.6 . . ?
O11 C82 H82B 110.6 . . ?
O11 C82 C83 105.7(3) . . ?
H82A C82 H82B 108.7 . . ?
C83 C82 H82A 110.6 . . ?
C83 C82 H82B 110.6 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.5(4) . . ?
C17 C18 H18 119.2 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
O3 C37 H37A 110.4 . . ?
O3 C37 H37B 110.4 . . ?
O3 C37 C38 106.4(3) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(4) . . ?
C63 C62 H62 119.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
O9 C79 H79A 110.6 . . ?
O9 C79 H79B 110.6 . . ?
O9 C79 C80 105.8(3) . . ?
H79A C79 H79B 108.7 . . ?
C80 C79 H79A 110.6 . . ?
C80 C79 H79B 110.6 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C52 C51 H51 120.3 . . ?
C52 C51 C50 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
O3 C10 C9 124.4(4) . . ?
O3 C10 C11 115.1(4) . . ?
C11 C10 C9 120.5(4) . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.6(4) . . ?
C69 C68 H68 119.7 . . ?
H41A C41 H41B 107.8 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C42 C41 C40 112.5(3) . . ?
C2 C1 P1 118.2(3) . . ?
C6 C1 P1 122.6(3) . . ?
C6 C1 C2 118.8(4) . . ?
C82 C83 H83A 108.9 . . ?
C82 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 113.3(3) . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
O12 C81 H81A 110.2 . . ?
O12 C81 H81B 110.2 . . ?
O12 C81 C80 107.5(3) . . ?
H81A C81 H81B 108.5 . . ?
C80 C81 H81A 110.2 . . ?
C80 C81 H81B 110.2 . . ?
O10 C84 C83 107.7(3) . . ?
O10 C84 H84A 110.2 . . ?
O10 C84 H84B 110.2 . . ?
C83 C84 H84A 110.2 . . ?
C83 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
O6 C39 H39A 110.1 . . ?
O6 C39 H39B 110.1 . . ?
O6 C39 C38 108.1(3) . . ?
H39A C39 H39B 108.4 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C49 C50 C51 120.8(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
O5 C40 C41 106.5(3) . . ?
O5 C40 H40A 110.4 . . ?
O5 C40 H40B 110.4 . . ?
C41 C40 H40A 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C70 C69 C68 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C79 C80 H80A 109.0 . . ?
C79 C80 H80B 109.0 . . ?
C81 C80 C79 113.1(3) . . ?
C81 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.3(4) . . ?
C71 C72 H72 119.3 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 C37 112.5(3) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.8(4) . . ?
C72 C71 H71 120.1 . . ?
O4 C42 C41 107.9(3) . . ?
O4 C42 H42A 110.1 . . ?
O4 C42 H42B 110.1 . . ?
C41 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.7(4) . . ?
C53 C54 H54 119.6 . . ?
C61 C66 H66 119.5 . . ?
C65 C66 C61 121.0(4) . . ?
C65 C66 H66 119.5 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 120.0 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0(4) . . ?
C47 C48 H48 120.0 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.3 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.7(4) . . ?
C65 C64 H64 120.2 . . ?
C48 C47 H47 119.6 . . ?
C46 C47 C48 120.9(4) . . ?
C46 C47 H47 119.6 . . ?
C66 C65 C64 119.9(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
Cl2 C85 Cl2A 110.8(4) . . ?
Cl2 C85 Cl3 114.0(5) . . ?
Cl2 C85 H85 107.9 . . ?
Cl2A C85 H85 107.9 . . ?
Cl3 C85 Cl2A 108.3(4) . . ?
Cl3 C85 H85 107.9 . . ?
Cl14 C85 H85A 107.3 . . ?
Cl14 C85 Cl13 108.1(7) . . ?
Cl13 C85 H85A 107.3 . . ?
Cl15 C85 H85A 107.3 . . ?
Cl15 C85 Cl14 112.9(7) . . ?
Cl15 C85 Cl13 113.6(8) . . ?
Cl5 C86 Cl4 107.7(4) . . ?
Cl5 C86 H86 108.1 . . ?
Cl6 C86 Cl5 111.8(4) . . ?
Cl6 C86 Cl4 113.0(5) . . ?
Cl6 C86 H86 108.1 . . ?
Cl4 C86 H86 108.1 . . ?
Cl18 C86 H86A 106.8 . . ?
Cl17 C86 H86A 106.8 . . ?
Cl17 C86 Cl18 108.1(7) . . ?
Cl16 C86 H86A 106.8 . . ?
Cl16 C86 Cl18 112.2(7) . . ?
Cl16 C86 Cl17 115.6(8) . . ?
Cl11 C88 H88 107.5 . . ?
Cl10 C88 Cl11 108.6(4) . . ?
Cl10 C88 H88 107.5 . . ?
Cl12 C88 Cl11 110.4(4) . . ?
Cl12 C88 Cl10 115.0(5) . . ?
Cl12 C88 H88 107.5 . . ?
Cl24 C88 H88A 106.8 . . ?
Cl24 C88 Cl23 108.2(7) . . ?
Cl23 C88 H88A 106.8 . . ?
Cl22 C88 H88A 106.8 . . ?
Cl22 C88 Cl24 113.1(7) . . ?
Cl22 C88 Cl23 114.7(8) . . ?
Cl7 C87 H87 107.7 . . ?
Cl8 C87 Cl7 110.6(4) . . ?
Cl8 C87 H87 107.7 . . ?
Cl9 C87 Cl7 109.3(4) . . ?
Cl9 C87 Cl8 113.8(5) . . ?
Cl9 C87 H87 107.7 . . ?
Cl19 C87 H87A 107.1 . . ?
Cl19 C87 Cl21 107.5(6) . . ?
Cl21 C87 H87A 107.1 . . ?
Cl20 C87 H87A 107.1 . . ?
Cl20 C87 Cl19 112.7(7) . . ?
Cl20 C87 Cl21 114.9(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
P1 O1 1.486(3) . ?
P1 C13 1.796(4) . ?
P1 C7 1.793(4) . ?
P1 C1 1.805(4) . ?
P3 O7 1.492(2) . ?
P3 C55 1.795(4) . ?
P3 C49 1.797(4) . ?
P3 C43 1.811(4) . ?
P2 O2 1.485(3) . ?
P2 C31 1.796(4) . ?
P2 C25 1.798(4) . ?
P2 C19 1.816(4) . ?
P4 O8 1.491(3) . ?
P4 C73 1.798(4) . ?
P4 C61 1.799(4) . ?
P4 C67 1.799(4) . ?
O12 C76 1.354(4) . ?
O12 C81 1.433(5) . ?
O10 C58 1.362(4) . ?
O10 C84 1.429(4) . ?
O4 C16 1.362(4) . ?
O4 C42 1.430(4) . ?
O6 C34 1.373(4) . ?
O6 C39 1.432(4) . ?
O11 C70 1.354(4) . ?
O11 C82 1.438(5) . ?
O5 C28 1.361(4) . ?
O5 C40 1.439(5) . ?
O3 C37 1.437(5) . ?
O3 C10 1.359(4) . ?
O9 C52 1.359(4) . ?
O9 C79 1.442(4) . ?
Cl2 C85 1.716(7) . ?
Cl5 C86 1.733(7) . ?
Cl2A C85 1.744(7) . ?
Cl7 C87 1.736(8) . ?
Cl6 C86 1.709(7) . ?
Cl11 C88 1.736(8) . ?
Cl8 C87 1.730(7) . ?
C55 C60 1.405(5) . ?
C55 C56 1.405(5) . ?
C73 C74 1.397(5) . ?
C73 C78 1.391(5) . ?
C13 C14 1.380(5) . ?
C13 C18 1.405(5) . ?
C16 C15 1.391(5) . ?
C16 C17 1.384(5) . ?
C76 C75 1.389(5) . ?
C76 C77 1.382(5) . ?
C34 C33 1.382(5) . ?
C34 C35 1.390(5) . ?
C58 C57 1.392(5) . ?
C58 C59 1.391(5) . ?
C31 C36 1.386(5) . ?
C31 C32 1.404(4) . ?
C49 C50 1.383(5) . ?
C49 C54 1.391(5) . ?
C61 C62 1.390(5) . ?
C61 C66 1.389(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.378(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.377(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.366(5) . ?
C15 H15 0.9300 . ?
C75 H75 0.9300 . ?
C52 C51 1.380(5) . ?
C52 C53 1.393(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9300 . ?
C67 C68 1.385(5) . ?
C67 C72 1.388(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.382(5) . ?
C70 C69 1.379(5) . ?
C70 C71 1.391(6) . ?
C60 H60 0.9300 . ?
C7 C8 1.393(5) . ?
C7 C12 1.401(5) . ?
C28 C27 1.387(5) . ?
C28 C29 1.393(5) . ?
C78 H78 0.9300 . ?
C78 C77 1.391(5) . ?
C25 C26 1.389(5) . ?
C25 C30 1.393(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.385(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.386(5) . ?
C44 C45 1.389(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C43 C48 1.394(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.403(5) . ?
C2 C3 1.382(6) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.512(5) . ?
C18 H18 0.9300 . ?
C77 H77 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.509(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(5) . ?
C32 H32 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.396(5) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.523(5) . ?
C56 H56 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.398(5) . ?
C10 C9 1.390(5) . ?
C10 C11 1.384(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.396(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.512(5) . ?
C41 C42 1.511(5) . ?
C1 C6 1.393(5) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.510(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(5) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C80 1.513(5) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.502(5) . ?
C50 H50 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.384(5) . ?
C69 H69 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C72 H72 0.9300 . ?
C72 C71 1.380(6) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.381(5) . ?
C11 H11 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C29 H29 0.9300 . ?
Cl4 C86 1.746(8) . ?
C71 H71 0.9300 . ?
Cl10 C88 1.735(8) . ?
Cl3 C85 1.734(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.376(5) . ?
C66 H66 0.9300 . ?
C66 C65 1.384(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(6) . ?
C53 H53 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.369(6) . ?
C48 H48 0.9300 . ?
C48 C47 1.383(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.386(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(6) . ?
Cl9 C87 1.723(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.388(6) . ?
C47 H47 0.9300 . ?
C65 H65 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9300 . ?
C85 H85 0.9800 . ?
C85 H85A 0.9800 . ?
C85 Cl14 1.733(9) . ?
C85 Cl13 1.767(10) . ?
C85 Cl15 1.595(11) . ?
C86 H86 0.9800 . ?
C86 H86A 0.9800 . ?
C86 Cl18 1.762(9) . ?
C86 Cl17 1.750(10) . ?
C86 Cl16 1.615(11) . ?
C88 H88 0.9800 . ?
C88 H88A 0.9800 . ?
C88 Cl12 1.727(7) . ?
C88 Cl24 1.729(10) . ?
C88 Cl23 1.771(10) . ?
C88 Cl22 1.602(11) . ?
C87 H87 0.9800 . ?
C87 H87A 0.9800 . ?
C87 Cl19 1.742(10) . ?
C87 Cl21 1.767(10) . ?
C87 Cl20 1.577(11) . ?
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
P1 C13 C14 C15 172.3(3) . . . . ?
P1 C13 C18 C17 -171.9(3) . . . . ?
P1 C7 C8 C9 175.3(3) . . . . ?
P1 C7 C12 C11 -175.8(3) . . . . ?
P1 C1 C6 C5 -173.0(4) . . . . ?
P3 C55 C60 C59 173.2(3) . . . . ?
P3 C55 C56 C57 -172.7(3) . . . . ?
P3 C49 C50 C51 176.0(3) . . . . ?
P3 C49 C54 C53 -176.2(4) . . . . ?
P3 C43 C48 C47 -172.3(3) . . . . ?
P2 C31 C36 C35 172.6(3) . . . . ?
P2 C31 C32 C33 -171.9(3) . . . . ?
P2 C25 C26 C27 175.0(3) . . . . ?
P2 C25 C30 C29 -175.7(3) . . . . ?
P2 C19 C20 C21 173.1(3) . . . . ?
P2 C19 C24 C23 -172.7(4) . . . . ?
P4 C73 C74 C75 -172.1(3) . . . . ?
P4 C73 C78 C77 172.6(3) . . . . ?
P4 C61 C62 C63 173.2(3) . . . . ?
P4 C61 C66 C65 -172.7(4) . . . . ?
P4 C67 C68 C69 175.7(3) . . . . ?
P4 C67 C72 C71 -175.6(3) . . . . ?
O2 P2 C31 C36 155.8(3) . . . . ?
O2 P2 C31 C32 -32.1(3) . . . . ?
O2 P2 C25 C26 10.3(4) . . . . ?
O2 P2 C25 C30 -173.1(3) . . . . ?
O2 P2 C19 C20 -74.7(3) . . . . ?
O2 P2 C19 C24 98.4(3) . . . . ?
O7 P3 C55 C60 154.9(3) . . . . ?
O7 P3 C55 C56 -31.6(3) . . . . ?
O7 P3 C49 C50 10.8(4) . . . . ?
O7 P3 C49 C54 -172.4(3) . . . . ?
O7 P3 C43 C44 -74.1(3) . . . . ?
O7 P3 C43 C48 98.3(3) . . . . ?
O8 P4 C73 C74 -32.0(3) . . . . ?
O8 P4 C73 C78 154.7(3) . . . . ?
O8 P4 C61 C62 -74.2(4) . . . . ?
O8 P4 C61 C66 98.5(4) . . . . ?
O8 P4 C67 C68 11.4(4) . . . . ?
O8 P4 C67 C72 -173.0(3) . . . . ?
O12 C76 C75 C74 179.2(3) . . . . ?
O12 C76 C77 C78 -178.4(3) . . . . ?
O12 C81 C80 C79 -63.2(4) . . . . ?
O1 P1 C13 C14 155.1(3) . . . . ?
O1 P1 C13 C18 -32.3(3) . . . . ?
O1 P1 C7 C8 10.7(4) . . . . ?
O1 P1 C7 C12 -173.2(3) . . . . ?
O1 P1 C1 C2 -74.6(3) . . . . ?
O1 P1 C1 C6 98.4(3) . . . . ?
O10 C58 C57 C56 178.6(3) . . . . ?
O10 C58 C59 C60 -177.6(3) . . . . ?
O4 C16 C15 C14 -178.1(3) . . . . ?
O4 C16 C17 C18 178.9(3) . . . . ?
O6 C34 C33 C32 178.9(3) . . . . ?
O6 C34 C35 C36 -177.4(3) . . . . ?
O6 C39 C38 C37 -62.5(4) . . . . ?
O11 C70 C69 C68 -179.7(4) . . . . ?
O11 C70 C71 C72 179.6(4) . . . . ?
O11 C82 C83 C84 -57.5(4) . . . . ?
O5 C28 C27 C26 179.5(4) . . . . ?
O5 C28 C29 C30 179.7(4) . . . . ?
O3 C37 C38 C39 -57.6(5) . . . . ?
O3 C10 C9 C8 179.5(4) . . . . ?
O3 C10 C11 C12 179.8(4) . . . . ?
O9 C52 C51 C50 -179.9(4) . . . . ?
O9 C52 C53 C54 179.5(4) . . . . ?
O9 C79 C80 C81 -57.1(4) . . . . ?
C55 P3 C49 C50 -110.8(3) . . . . ?
C55 P3 C49 C54 66.0(4) . . . . ?
C55 P3 C43 C44 49.4(3) . . . . ?
C55 P3 C43 C48 -138.1(3) . . . . ?
C73 P4 C61 C62 48.9(4) . . . . ?
C73 P4 C61 C66 -138.4(3) . . . . ?
C73 P4 C67 C68 -109.8(3) . . . . ?
C73 P4 C67 C72 65.8(4) . . . . ?
C73 C74 C75 C76 -0.5(6) . . . . ?
C73 C78 C77 C76 -1.2(5) . . . . ?
C13 P1 C7 C8 -110.5(3) . . . . ?
C13 P1 C7 C12 65.6(4) . . . . ?
C13 P1 C1 C2 48.8(3) . . . . ?
C13 P1 C1 C6 -138.2(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C16 O4 C42 C41 167.9(3) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C76 O12 C81 C80 167.4(3) . . . . ?
C34 O6 C39 C38 168.3(3) . . . . ?
C34 C33 C32 C31 -1.3(6) . . . . ?
C34 C35 C36 C31 -1.4(6) . . . . ?
C58 O10 C84 C83 167.4(3) . . . . ?
C58 C57 C56 C55 -0.6(6) . . . . ?
C58 C59 C60 C55 -1.3(6) . . . . ?
C31 P2 C25 C26 -111.5(3) . . . . ?
C31 P2 C25 C30 65.1(4) . . . . ?
C31 P2 C19 C20 49.1(3) . . . . ?
C31 P2 C19 C24 -137.9(3) . . . . ?
C49 P3 C55 C60 -83.6(3) . . . . ?
C49 P3 C55 C56 89.9(3) . . . . ?
C49 P3 C43 C44 161.7(3) . . . . ?
C49 P3 C43 C48 -25.8(4) . . . . ?
C49 C54 C53 C52 0.6(7) . . . . ?
C61 P4 C73 C74 -155.4(3) . . . . ?
C61 P4 C73 C78 31.3(4) . . . . ?
C61 P4 C67 C68 135.3(3) . . . . ?
C61 P4 C67 C72 -49.1(4) . . . . ?
C61 C62 C63 C64 0.3(7) . . . . ?
C61 C66 C65 C64 -0.9(7) . . . . ?
C14 C13 C18 C17 1.2(5) . . . . ?
C74 C73 C78 C77 -0.7(5) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C57 C58 C59 C60 1.9(5) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C75 C76 C77 C78 2.3(6) . . . . ?
C52 O9 C79 C80 176.6(3) . . . . ?
C52 C51 C50 C49 0.1(6) . . . . ?
C35 C34 C33 C32 0.5(6) . . . . ?
C36 C31 C32 C33 0.7(5) . . . . ?
C67 P4 C73 C74 89.3(3) . . . . ?
C67 P4 C73 C78 -84.0(3) . . . . ?
C67 P4 C61 C62 162.0(3) . . . . ?
C67 P4 C61 C66 -25.2(4) . . . . ?
C67 C68 C69 C70 -0.1(6) . . . . ?
C67 C72 C71 C70 0.3(7) . . . . ?
C59 C58 C57 C56 -1.0(6) . . . . ?
C70 O11 C82 C83 177.1(3) . . . . ?
C60 C55 C56 C57 1.2(5) . . . . ?
C7 P1 C13 C14 -83.5(4) . . . . ?
C7 P1 C13 C18 89.1(3) . . . . ?
C7 P1 C1 C2 161.7(3) . . . . ?
C7 P1 C1 C6 -25.3(4) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C7 C12 C11 C10 0.8(7) . . . . ?
C28 O5 C40 C41 177.3(3) . . . . ?
C78 C73 C74 C75 1.5(6) . . . . ?
C25 P2 C31 C36 -82.5(3) . . . . ?
C25 P2 C31 C32 89.6(3) . . . . ?
C25 P2 C19 C20 161.5(3) . . . . ?
C25 P2 C19 C24 -25.5(4) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C25 C30 C29 C28 0.2(7) . . . . ?
C19 P2 C31 C36 31.8(4) . . . . ?
C19 P2 C31 C32 -156.1(3) . . . . ?
C19 P2 C25 C26 134.4(3) . . . . ?
C19 P2 C25 C30 -49.0(4) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C19 C24 C23 C22 -0.1(8) . . . . ?
C44 C43 C48 C47 0.2(6) . . . . ?
C44 C45 C46 C47 0.6(7) . . . . ?
C17 C16 C15 C14 1.9(6) . . . . ?
C43 P3 C55 C60 31.3(4) . . . . ?
C43 P3 C55 C56 -155.2(3) . . . . ?
C43 P3 C49 C50 135.0(3) . . . . ?
C43 P3 C49 C54 -48.2(4) . . . . ?
C43 C44 C45 C46 -0.7(7) . . . . ?
C43 C48 C47 C46 -0.3(7) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C82 O11 C70 C69 5.8(6) . . . . ?
C82 O11 C70 C71 -174.4(4) . . . . ?
C82 C83 C84 O10 -62.5(4) . . . . ?
C18 C13 C14 C15 -0.3(6) . . . . ?
C77 C76 C75 C74 -1.5(6) . . . . ?
C37 O3 C10 C9 6.2(6) . . . . ?
C37 O3 C10 C11 -174.9(4) . . . . ?
C62 C61 C66 C65 0.1(7) . . . . ?
C62 C63 C64 C65 -1.1(7) . . . . ?
C32 C31 C36 C35 0.6(6) . . . . ?
C20 C19 C24 C23 0.2(7) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C79 O9 C52 C51 6.3(6) . . . . ?
C79 O9 C52 C53 -174.7(4) . . . . ?
C56 C55 C60 C59 -0.2(6) . . . . ?
C8 C7 C12 C11 0.3(6) . . . . ?
C51 C52 C53 C54 -1.5(7) . . . . ?
C10 O3 C37 C38 176.9(3) . . . . ?
C68 C67 C72 C71 0.0(6) . . . . ?
C1 P1 C13 C14 31.2(4) . . . . ?
C1 P1 C13 C18 -156.2(3) . . . . ?
C1 P1 C7 C8 134.7(3) . . . . ?
C1 P1 C7 C12 -49.2(4) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C1 C6 C5 C4 -0.4(7) . . . . ?
C26 C25 C30 C29 0.9(6) . . . . ?
C81 O12 C76 C75 -179.5(3) . . . . ?
C81 O12 C76 C77 1.1(5) . . . . ?
C84 O10 C58 C57 -179.5(3) . . . . ?
C84 O10 C58 C59 0.0(5) . . . . ?
C39 O6 C34 C33 -179.0(3) . . . . ?
C39 O6 C34 C35 -0.6(5) . . . . ?
C50 C49 C54 C53 0.6(7) . . . . ?
C40 O5 C28 C27 5.6(6) . . . . ?
C40 O5 C28 C29 -174.5(3) . . . . ?
C40 C41 C42 O4 -62.2(4) . . . . ?
C12 C7 C8 C9 -1.0(6) . . . . ?
C69 C70 C71 C72 -0.5(7) . . . . ?
C72 C67 C68 C69 -0.1(6) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C30 C25 C26 C27 -1.7(6) . . . . ?
C11 C10 C9 C8 0.6(6) . . . . ?
C29 C28 C27 C26 -0.5(6) . . . . ?
C71 C70 C69 C68 0.4(6) . . . . ?
C42 O4 C16 C15 0.1(5) . . . . ?
C42 O4 C16 C17 -179.9(3) . . . . ?
C42 C41 C40 O5 -57.7(5) . . . . ?
C54 C49 C50 C51 -0.9(6) . . . . ?
C66 C61 C62 C63 0.2(6) . . . . ?
C6 C5 C4 C3 0.9(8) . . . . ?
C53 C52 C51 C50 1.1(6) . . . . ?
C45 C44 C43 P3 173.0(3) . . . . ?
C45 C44 C43 C48 0.3(6) . . . . ?
C45 C46 C47 C48 -0.1(8) . . . . ?
C63 C64 C65 C66 1.4(7) . . . . ?
C3 C2 C1 P1 173.3(3) . . . . ?
C3 C2 C1 C6 0.1(6) . . . . ?
C24 C19 C20 C21 -0.1(6) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346778
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.019 0.173 0.250 345.2 56.1 ?
2 0.019 -0.173 0.750 345.2 56.6 ?
3 0.519 0.327 0.750 344.8 57.2 ?
4 0.481 0.673 0.250 344.8 56.7 ?
