#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:46:15 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127433.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_7127433
loop_
_publ_author_name
'Hu, Shanshan'
'Sun, Wenyu'
'Chen, Junhong'
'Li, Sipei'
'Zhao, Runmin'
'Xu, Pengxiang'
'Gao, Yuxing'
'Zhao, Yufen'
_publ_section_title
;
 Palladium-catalyzed C-P cross-coupling of allenic alcohols with
 H-phosphonates leading to 2-phosphinoyl-1,3-butadienes.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              339
_journal_page_last               342
_journal_paper_doi               10.1039/d0cc07022j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '4(C23 H28 Cl O3 P), 3(H2 O)'
_chemical_formula_sum            'C92 H118 Cl4 O15 P4'
_chemical_formula_weight         1729.54
_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   mixed
_audit_creation_date             2020-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-29 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.134(3)
_cell_angle_beta                 92.375(2)
_cell_angle_gamma                111.125(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6365(3)
_cell_length_b                   11.8750(5)
_cell_length_c                   21.5769(6)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.5070
_cell_measurement_theta_min      4.0490
_cell_volume                     2260.90(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -46.00   1.00    1.50    --  -40.88 178.00 -30.00   64
  2  ω   -109.00 -25.00   1.00    1.50    --  -40.88 -37.00-150.00   84
  3  ω   -113.00 -15.00   1.00    1.50    --  -40.88 -37.00 -60.00   98
  4  ω     24.00  83.00   1.00    1.50    --   40.88 -99.00-120.00   59
  5  ω     58.00  91.00   1.00    1.50    --   40.88 178.00-120.00   33
  6  ω     60.00 108.00   1.00    6.00    --  101.16 -94.00   0.00   48
  7  ω     41.00 115.00   1.00    6.00    --  101.16-125.00-150.00   74
  8  ω     23.00 109.00   1.00    6.00    --  101.16 -94.00 -90.00   86
  9  ω     84.00 118.00   1.00    6.00    --  101.16 -45.00 -60.00   34
 10  ω     35.00  80.00   1.00    6.00    --  101.16 -45.00 -60.00   45
 11  ω     79.00 164.00   1.00    6.00    --  101.16  77.00 -90.00   85
 12  ω    127.00 175.00   1.00    6.00    --  101.16 125.00-120.00   48
 13  ω    102.00 171.00   1.00    6.00    --  101.16 125.00 -30.00   69
 14  ω     88.00 118.00   1.00    6.00    --  101.16 -61.00-150.00   30
 15  ω     76.00 169.00   1.00    6.00    --  101.16  30.00  60.00   93
 16  ω    106.00 162.00   1.00    6.00    --  101.16 125.00-150.00   56
 17  ω    109.00 135.00   1.00    6.00    --  101.16 125.00   0.00   26
 18  ω     95.00 159.00   1.00    6.00    --  101.16  45.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286085000
_diffrn_orient_matrix_UB_12      0.1152447000
_diffrn_orient_matrix_UB_13      0.0299968000
_diffrn_orient_matrix_UB_21      -0.0461701000
_diffrn_orient_matrix_UB_22      -0.0565158000
_diffrn_orient_matrix_UB_23      0.0590228000
_diffrn_orient_matrix_UB_31      0.1635956000
_diffrn_orient_matrix_UB_32      0.0596919000
_diffrn_orient_matrix_UB_33      0.0301121000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15104
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.549
_diffrn_reflns_theta_min         4.062
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0795P)²+0.4808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7281
_reflns_number_total             8402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07022j2.cif
_cod_data_source_block           exp_11076
_cod_depositor_comments          'Adding full bibliography for 7127433.cif.'
_cod_database_code               7127433
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C O N P'
_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.
;
_shelx_estimated_absorpt_t_max   0.798
_shelx_estimated_absorpt_t_min   0.538
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C48-C44 \\sim C47-C44 \\sim C44-C46 \\sim C44-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C44 \\sim C48 \\sim C46 \\sim C45 \\sim C47: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(H44A)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=1-FVAR(1)
 Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=FVAR(1)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5)
5.a Free rotating group:
 O8(H8A,H8B), O4(H4A,H4B)
5.b Ternary CH refined with riding coordinates:
 C41(H41), C21(H21), C44(H44A), C44(H44), C18(H18)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C36(H36), C10(H10), C31(H31), C16(H16), C26(H26), C34(H34),
 C37(H37), C30(H30), C7(H7), C3(H3), C13(H13), C11(H11), C8(H8), C33(H33),
 C39(H39), C14(H14), C40(H40)
5.d X=CH2 refined with riding coordinates:
 C24(H24A,H24B), C1(H1A,H1B)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C19(H19A,H19B,
 H19C), C43(H43A,H43B,H43C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C23(H23A,
 H23B,H23C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C),
 C47(H47A,H47B,H47C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.785
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
Cl1 Cl 0.63788(5) -0.12412(4) -0.17783(2) 0.02615(13) Uani 1 1 d . . . . .
P2 P 0.63593(5) 1.13389(4) 0.35191(2) 0.01963(13) Uani 1 1 d . . . . .
P1 P 0.64450(5) 0.64359(4) 0.35388(2) 0.02081(13) Uani 1 1 d . . . . .
Cl2 Cl 0.69829(6) 0.42251(5) -0.19333(2) 0.03275(14) Uani 1 1 d . . . . .
O3 O 0.73396(15) 0.56681(12) 0.37675(6) 0.0233(3) Uani 1 1 d . . . . .
O7 O 0.72233(14) 1.05908(12) 0.37927(6) 0.0228(3) Uani 1 1 d . . . . .
O6 O 0.49054(14) 1.03002(13) 0.31571(6) 0.0248(3) Uani 1 1 d . . . . .
O5 O 0.61745(16) 1.22851(13) 0.40004(7) 0.0278(3) Uani 1 1 d . . . . .
O2 O 0.49213(15) 0.54213(14) 0.32315(6) 0.0269(3) Uani 1 1 d . . . . .
O1 O 0.63932(18) 0.74131(14) 0.40400(7) 0.0308(3) Uani 1 1 d . . . . .
C6 C 0.79153(19) 0.50019(17) 0.13722(8) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.73304(19) 1.19130(17) 0.28711(9) 0.0200(4) Uani 1 1 d . . . . .
C9 C 0.73869(18) 0.29951(17) 0.03578(8) 0.0177(3) Uani 1 1 d . . . . .
C12 C 0.71279(18) 0.19494(17) -0.01683(8) 0.0176(3) Uani 1 1 d . . . . .
C17 C 0.69279(19) 0.07716(17) -0.00518(8) 0.0199(4) Uani 1 1 d . . . . .
H17 H 0.6953 0.0643 0.0371 0.024 Uiso 1 1 calc R . . . .
C36 C 0.8860(2) 0.69858(18) -0.04706(9) 0.0221(4) Uani 1 1 d . . . . .
H36 H 0.9844 0.7528 -0.0301 0.027 Uiso 1 1 calc R . . . .
C10 C 0.68851(19) 0.28094(17) 0.09473(9) 0.0199(4) Uani 1 1 d . . . . .
H10 H 0.6364 0.1996 0.1011 0.024 Uiso 1 1 calc R . . . .
C31 C 0.91922(19) 0.90586(18) 0.05662(9) 0.0207(4) Uani 1 1 d . . . . .
H31 H 0.9983 0.9143 0.0307 0.025 Uiso 1 1 calc R . . . .
C16 C 0.66946(19) -0.02071(17) -0.05442(9) 0.0218(4) Uani 1 1 d . . . . .
H16 H 0.6559 -0.0998 -0.0458 0.026 Uiso 1 1 calc R . . . .
C26 C 0.7303(2) 1.09989(17) 0.23160(9) 0.0202(4) Uani 1 1 d . . . . .
H26 H 0.6342 1.0442 0.2126 0.024 Uiso 1 1 calc R . . . .
C4 C 0.8196(2) 0.60613(17) 0.18960(8) 0.0201(4) Uani 1 1 d . . . . .
C35 C 0.7644(2) 0.70898(17) -0.01685(8) 0.0196(4) Uani 1 1 d . . . . .
C29 C 0.82613(19) 0.98846(17) 0.14927(8) 0.0191(4) Uani 1 1 d . . . . .
C34 C 0.6945(2) 0.88331(18) 0.13419(9) 0.0225(4) Uani 1 1 d . . . . .
H34 H 0.6167 0.8734 0.1609 0.027 Uiso 1 1 calc R . . . .
C37 C 0.8673(2) 0.61156(19) -0.10091(9) 0.0243(4) Uani 1 1 d . . . . .
H37 H 0.9517 0.6062 -0.1206 0.029 Uiso 1 1 calc R . . . .
C30 C 0.93869(19) 0.99579(17) 0.10924(8) 0.0203(4) Uani 1 1 d . . . . .
H30 H 1.0308 1.0643 0.1184 0.024 Uiso 1 1 calc R . . . .
C7 C 0.84297(19) 0.51854(17) 0.07860(9) 0.0201(4) Uani 1 1 d . . . . .
H7 H 0.8980 0.5997 0.0727 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7185(2) 0.60138(17) 0.23124(8) 0.0204(4) Uani 1 1 d . . . . .
H3 H 0.6335 0.5269 0.2254 0.024 Uiso 1 1 calc R . . . .
C32 C 0.78640(19) 0.80317(17) 0.04067(8) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.7086(2) 0.21010(18) -0.07965(9) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.7215 0.2888 -0.0887 0.026 Uiso 1 1 calc R . . . .
C15 C 0.66617(18) -0.00201(18) -0.11614(8) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.7225(2) 0.69665(18) 0.28469(9) 0.0213(4) Uani 1 1 d . . . . .
C11 C 0.7132(2) 0.37851(17) 0.14396(8) 0.0204(4) Uani 1 1 d . . . . .
H11 H 0.6763 0.3627 0.1831 0.025 Uiso 1 1 calc R . . . .
C8 C 0.81555(19) 0.42122(17) 0.02897(8) 0.0195(4) Uani 1 1 d . . . . .
H8 H 0.8496 0.4373 -0.0106 0.023 Uiso 1 1 calc R . . . .
C33 C 0.6748(2) 0.79362(18) 0.08145(9) 0.0227(4) Uani 1 1 d . . . . .
H33 H 0.5836 0.7241 0.0727 0.027 Uiso 1 1 calc R . . . .
C38 C 0.7243(2) 0.53257(18) -0.12572(9) 0.0238(4) Uani 1 1 d . . . . .
C39 C 0.6004(2) 0.53996(19) -0.09745(9) 0.0255(4) Uani 1 1 d . . . . .
H39 H 0.5025 0.4853 -0.1147 0.031 Uiso 1 1 calc R . . . .
C27 C 0.84782(19) 1.08652(17) 0.20495(8) 0.0197(4) Uani 1 1 d . . . . .
C14 C 0.6860(2) 0.11323(18) -0.12931(9) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.6842 0.1256 -0.1717 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8026(2) 1.31285(19) 0.29381(10) 0.0267(4) Uani 1 1 d . . . . .
H24A H 0.8563 1.3472 0.2611 0.032 Uiso 1 1 calc R . . . .
H24B H 0.7985 1.3651 0.3313 0.032 Uiso 1 1 calc R . . . .
C40 C 0.6214(2) 0.62812(18) -0.04374(9) 0.0231(4) Uani 1 1 d . . . . .
H40 H 0.5364 0.6338 -0.0247 0.028 Uiso 1 1 calc R . . . .
C1 C 0.7723(2) 0.81781(19) 0.28593(9) 0.0273(4) Uani 1 1 d . . . . .
H1A H 0.8099 0.8496 0.2497 0.033 Uiso 1 1 calc R . . . .
H1B H 0.7701 0.8720 0.3230 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3793(2) 0.94903(19) 0.35002(9) 0.0260(4) Uani 1 1 d . . . . .
H41 H 0.4171 0.9661 0.3957 0.031 Uiso 1 1 calc R . . . .
C21 C 0.8567(2) 0.62148(19) 0.42798(9) 0.0262(4) Uani 1 1 d . . . . .
H21 H 0.8612 0.7049 0.4479 0.031 Uiso 1 1 calc R . . . .
C5 C 0.9631(2) 0.71513(18) 0.19195(10) 0.0261(4) Uani 1 1 d . . . . .
H5A H 1.0428 0.6864 0.1791 0.039 Uiso 1 1 calc GR . . . .
H5B H 0.9909 0.7627 0.2351 0.039 Uiso 1 1 calc GR . . . .
H5C H 0.9488 0.7671 0.1632 0.039 Uiso 1 1 calc GR . . . .
C44 C 0.8364(2) 1.11518(18) 0.43392(9) 0.0262(4) Uani 1 1 d D U . . .
H44A H 0.8680 1.2066 0.4415 0.031 Uiso 0.59(2) 1 calc R . P A 2
H44 H 0.8388 1.1989 0.4520 0.031 Uiso 0.41(2) 1 calc R . P A 1
O8 O 0.3761(3) 1.2704(3) 0.46323(11) 0.0691(7) Uani 1 1 d . . . . .
H8A H 0.3841 1.2688 0.5024 0.104 Uiso 1 1 d G . . . .
H8B H 0.4507 1.2560 0.4497 0.104 Uiso 1 1 d G . . . .
C18 C 0.3970(2) 0.44758(19) 0.35484(10) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.4463 0.4541 0.3977 0.035 Uiso 1 1 calc R . . . .
C28 C 1.0072(2) 1.1667(2) 0.23006(10) 0.0325(5) Uani 1 1 d . . . . .
H28A H 1.0505 1.2227 0.2011 0.049 Uiso 1 1 calc GR . . . .
H28B H 1.0656 1.1150 0.2336 0.049 Uiso 1 1 calc GR . . . .
H28C H 1.0090 1.2145 0.2717 0.049 Uiso 1 1 calc GR . . . .
C42 C 0.2390(2) 0.9754(2) 0.34240(13) 0.0378(5) Uani 1 1 d . . . . .
H42A H 0.2575 1.0594 0.3640 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.1590 0.9171 0.3609 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.2091 0.9668 0.2974 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.2516(3) 0.4674(2) 0.36029(12) 0.0412(5) Uani 1 1 d . . . . .
H19A H 0.2701 0.5463 0.3880 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.1814 0.4009 0.3780 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.2089 0.4678 0.3184 0.062 Uiso 1 1 calc GR . . . .
C43 C 0.3576(3) 0.8183(2) 0.32023(14) 0.0436(6) Uani 1 1 d . . . . .
H43A H 0.3168 0.8015 0.2759 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.2879 0.7608 0.3429 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.4542 0.8082 0.3226 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.8218(3) 0.5383(3) 0.47553(12) 0.0482(6) Uani 1 1 d . . . . .
H22A H 0.7279 0.5354 0.4923 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.9030 0.5697 0.5101 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.8118 0.4554 0.4552 0.072 Uiso 1 1 calc GR . . . .
C20 C 0.3780(3) 0.3267(2) 0.31353(13) 0.0437(6) Uani 1 1 d . . . . .
H20A H 0.3305 0.3219 0.2716 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.3150 0.2589 0.3326 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.4763 0.3209 0.3095 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.9994(3) 0.6321(3) 0.39972(14) 0.0523(7) Uani 1 1 d . . . . .
H23A H 0.9977 0.5498 0.3831 0.078 Uiso 1 1 calc GR . . . .
H23B H 1.0844 0.6750 0.4322 0.078 Uiso 1 1 calc GR . . . .
H23C H 1.0094 0.6785 0.3654 0.078 Uiso 1 1 calc GR . . . .
C48 C 0.7561(12) 1.0648(8) 0.4887(3) 0.050(2) Uani 0.59(2) 1 d D U P A 2
H48A H 0.6707 1.0904 0.4940 0.076 Uiso 0.59(2) 1 calc GR . P A 2
H48B H 0.8254 1.0968 0.5274 0.076 Uiso 0.59(2) 1 calc GR . P A 2
H48C H 0.7206 0.9749 0.4797 0.076 Uiso 0.59(2) 1 calc GR . P A 2
C46 C 0.9666(9) 1.0800(10) 0.4212(5) 0.049(2) Uani 0.59(2) 1 d D U P A 2
H46A H 0.9351 0.9904 0.4149 0.074 Uiso 0.59(2) 1 calc GR . P A 2
H46B H 1.0441 1.1179 0.4571 0.074 Uiso 0.59(2) 1 calc GR . P A 2
H46C H 1.0068 1.1085 0.3831 0.074 Uiso 0.59(2) 1 calc GR . P A 2
O4 O 0.3818(6) 0.7735(5) 0.4635(2) 0.0693(13) Uani 0.5 1 d . . P . .
H4A H 0.3955 0.7748 0.5028 0.104 Uiso 0.5 1 d G . P . .
H4B H 0.4418 0.7425 0.4472 0.104 Uiso 0.5 1 d G . P . .
C45 C 0.9843(9) 1.1253(12) 0.4067(4) 0.037(2) Uani 0.41(2) 1 d D U P A 1
H45A H 0.9820 1.0428 0.3900 0.055 Uiso 0.41(2) 1 calc GR . P A 1
H45B H 1.0677 1.1668 0.4400 0.055 Uiso 0.41(2) 1 calc GR . P A 1
H45C H 0.9977 1.1727 0.3726 0.055 Uiso 0.41(2) 1 calc GR . P A 1
C47 C 0.8053(12) 1.0366(10) 0.4831(4) 0.036(2) Uani 0.41(2) 1 d D U P A 1
H47A H 0.7076 1.0282 0.4975 0.054 Uiso 0.41(2) 1 calc GR . P A 1
H47B H 0.8832 1.0748 0.5189 0.054 Uiso 0.41(2) 1 calc GR . P A 1
H47C H 0.8048 0.9553 0.4652 0.054 Uiso 0.41(2) 1 calc GR . P A 1
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
O7 P2 C25 106.19(8) . . ?
O6 P2 O7 102.71(7) . . ?
O6 P2 C25 101.04(8) . . ?
O5 P2 O7 113.30(8) . . ?
O5 P2 O6 117.47(8) . . ?
O5 P2 C25 114.57(9) . . ?
O3 P1 C2 107.20(8) . . ?
O2 P1 O3 102.91(8) . . ?
O2 P1 C2 100.30(8) . . ?
O1 P1 O3 113.22(8) . . ?
O1 P1 O2 117.36(9) . . ?
O1 P1 C2 114.38(9) . . ?
C21 O3 P1 121.38(12) . . ?
C44 O7 P2 121.41(12) . . ?
C41 O6 P2 120.81(12) . . ?
C18 O2 P1 124.31(12) . . ?
C7 C6 C4 120.75(16) . . ?
C7 C6 C11 117.09(17) . . ?
C11 C6 C4 122.16(16) . . ?
C26 C25 P2 117.21(13) . . ?
C24 C25 P2 117.10(15) . . ?
C24 C25 C26 125.68(18) . . ?
C10 C9 C12 121.45(16) . . ?
C10 C9 C8 117.03(17) . . ?
C8 C9 C12 121.52(16) . . ?
C17 C12 C9 121.15(16) . . ?
C13 C12 C9 121.21(16) . . ?
C13 C12 C17 117.64(17) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.20(17) . . ?
C16 C17 H17 119.4 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C37 C36 C35 121.92(17) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.49(17) . . ?
C11 C10 H10 119.3 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.74(16) . . ?
C32 C31 H31 119.1 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.46(17) . . ?
C15 C16 H16 120.3 . . ?
C25 C26 H26 116.3 . . ?
C27 C26 C25 127.34(16) . . ?
C27 C26 H26 116.3 . . ?
C6 C4 C5 116.46(16) . . ?
C3 C4 C6 119.81(16) . . ?
C3 C4 C5 123.72(17) . . ?
C36 C35 C32 121.21(16) . . ?
C36 C35 C40 117.16(17) . . ?
C40 C35 C32 121.62(16) . . ?
C34 C29 C27 122.51(16) . . ?
C30 C29 C34 116.37(17) . . ?
C30 C29 C27 121.12(16) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.86(17) . . ?
C33 C34 H34 119.1 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.17(17) . . ?
C38 C37 H37 120.4 . . ?
C31 C30 C29 121.75(16) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.53(17) . . ?
C8 C7 H7 119.2 . . ?
C4 C3 H3 115.8 . . ?
C4 C3 C2 128.35(17) . . ?
C2 C3 H3 115.8 . . ?
C31 C32 C35 121.53(16) . . ?
C31 C32 C33 116.80(17) . . ?
C33 C32 C35 121.67(16) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.76(17) . . ?
C14 C13 H13 119.1 . . ?
C16 C15 Cl1 119.57(15) . . ?
C16 C15 C14 120.83(17) . . ?
C14 C15 Cl1 119.61(14) . . ?
C3 C2 P1 116.37(14) . . ?
C1 C2 P1 117.06(15) . . ?
C1 C2 C3 126.50(18) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.38(16) . . ?
C10 C11 H11 119.3 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.46(16) . . ?
C7 C8 H8 119.3 . . ?
C34 C33 C32 121.43(17) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C37 C38 Cl2 119.91(15) . . ?
C37 C38 C39 120.83(18) . . ?
C39 C38 Cl2 119.25(15) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.14(18) . . ?
C40 C39 H39 120.4 . . ?
C26 C27 C29 120.78(16) . . ?
C26 C27 C28 122.61(17) . . ?
C29 C27 C28 116.60(16) . . ?
C13 C14 C15 119.11(17) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C25 C24 H24A 120.0 . . ?
C25 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C35 C40 H40 119.1 . . ?
C39 C40 C35 121.76(17) . . ?
C39 C40 H40 119.1 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
O6 C41 H41 110.2 . . ?
O6 C41 C42 107.10(16) . . ?
O6 C41 C43 106.40(17) . . ?
C42 C41 H41 110.2 . . ?
C42 C41 C43 112.61(18) . . ?
C43 C41 H41 110.2 . . ?
O3 C21 H21 109.7 . . ?
O3 C21 C22 106.55(17) . . ?
O3 C21 C23 107.65(17) . . ?
C22 C21 H21 109.7 . . ?
C23 C21 H21 109.7 . . ?
C23 C21 C22 113.4(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O7 C44 H44A 110.1 . . ?
O7 C44 H44 110.0 . . ?
O7 C44 C48 103.9(3) . . ?
O7 C44 C46 108.8(3) . . ?
O7 C44 C45 104.4(4) . . ?
O7 C44 C47 110.6(4) . . ?
C48 C44 H44A 110.1 . . ?
C46 C44 H44A 110.1 . . ?
C46 C44 C48 113.8(4) . . ?
C45 C44 H44 110.0 . . ?
C47 C44 H44 110.0 . . ?
C47 C44 C45 111.7(5) . . ?
H8A O8 H8B 104.5 . . ?
O2 C18 H18 110.3 . . ?
O2 C18 C19 107.24(17) . . ?
O2 C18 C20 105.56(19) . . ?
C19 C18 H18 110.3 . . ?
C19 C18 C20 112.88(19) . . ?
C20 C18 H18 110.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H4A O4 H4B 104.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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
Cl1 C15 1.7381(19) . ?
P2 O7 1.5779(13) . ?
P2 O6 1.5658(14) . ?
P2 O5 1.4704(14) . ?
P2 C25 1.8018(19) . ?
P1 O3 1.5787(13) . ?
P1 O2 1.5613(15) . ?
P1 O1 1.4720(14) . ?
P1 C2 1.800(2) . ?
Cl2 C38 1.7400(19) . ?
O3 C21 1.467(2) . ?
O7 C44 1.469(2) . ?
O6 C41 1.473(2) . ?
O2 C18 1.457(2) . ?
C6 C4 1.487(2) . ?
C6 C7 1.398(2) . ?
C6 C11 1.403(3) . ?
C25 C26 1.476(3) . ?
C25 C24 1.335(3) . ?
C9 C12 1.483(2) . ?
C9 C10 1.401(3) . ?
C9 C8 1.401(3) . ?
C12 C17 1.406(3) . ?
C12 C13 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.399(3) . ?
C36 C37 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(3) . ?
C31 C32 1.396(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.339(3) . ?
C4 C3 1.345(3) . ?
C4 C5 1.508(3) . ?
C35 C32 1.484(3) . ?
C35 C40 1.400(3) . ?
C29 C34 1.403(3) . ?
C29 C30 1.401(3) . ?
C29 C27 1.484(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C30 H30 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.470(3) . ?
C32 C33 1.402(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C15 C14 1.389(3) . ?
C2 C1 1.338(3) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C27 C28 1.507(3) . ?
C14 H14 0.9500 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C40 H40 0.9500 . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C41 H41 1.0000 . ?
C41 C42 1.502(3) . ?
C41 C43 1.518(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.501(3) . ?
C21 C23 1.499(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C44 H44A 1.0000 . ?
C44 H44 1.0000 . ?
C44 C48 1.522(6) . ?
C44 C46 1.481(6) . ?
C44 C45 1.536(8) . ?
C44 C47 1.492(7) . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8502 . ?
C18 H18 1.0000 . ?
C18 C19 1.508(3) . ?
C18 C20 1.509(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O4 H4A 0.8496 . ?
O4 H4B 0.8495 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C15 C14 C13 -179.98(13) . . . . ?
P2 O7 C44 C48 102.1(5) . . . . ?
P2 O7 C44 C46 -136.4(6) . . . . ?
P2 O7 C44 C45 -111.4(6) . . . . ?
P2 O7 C44 C47 128.3(6) . . . . ?
P2 O6 C41 C42 114.25(17) . . . . ?
P2 O6 C41 C43 -125.11(16) . . . . ?
P2 C25 C26 C27 -124.91(18) . . . . ?
P1 O3 C21 C22 126.67(18) . . . . ?
P1 O3 C21 C23 -111.4(2) . . . . ?
P1 O2 C18 C19 116.71(17) . . . . ?
P1 O2 C18 C20 -122.70(16) . . . . ?
Cl2 C38 C39 C40 -179.71(14) . . . . ?
O3 P1 O2 C18 53.95(17) . . . . ?
O3 P1 C2 C3 58.55(15) . . . . ?
O3 P1 C2 C1 -124.17(15) . . . . ?
O7 P2 O6 C41 65.68(15) . . . . ?
O7 P2 C25 C26 65.54(14) . . . . ?
O7 P2 C25 C24 -113.77(15) . . . . ?
O6 P2 O7 C44 -158.06(14) . . . . ?
O6 P2 C25 C26 -41.33(14) . . . . ?
O6 P2 C25 C24 139.37(15) . . . . ?
O5 P2 O7 C44 -30.32(17) . . . . ?
O5 P2 O6 C41 -59.36(16) . . . . ?
O5 P2 C25 C26 -168.62(12) . . . . ?
O5 P2 C25 C24 12.07(18) . . . . ?
O2 P1 O3 C21 -156.55(14) . . . . ?
O2 P1 C2 C3 -48.54(15) . . . . ?
O2 P1 C2 C1 128.74(16) . . . . ?
O1 P1 O3 C21 -28.87(17) . . . . ?
O1 P1 O2 C18 -71.08(18) . . . . ?
O1 P1 C2 C3 -175.06(13) . . . . ?
O1 P1 C2 C1 2.22(18) . . . . ?
C6 C4 C3 C2 -177.92(16) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C25 P2 O7 C44 96.29(15) . . . . ?
C25 P2 O6 C41 175.27(14) . . . . ?
C25 C26 C27 C29 179.35(16) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C9 C12 C17 C16 -179.59(15) . . . . ?
C9 C12 C13 C14 179.30(16) . . . . ?
C9 C10 C11 C6 -1.0(3) . . . . ?
C12 C9 C10 C11 179.74(16) . . . . ?
C12 C9 C8 C7 -178.34(15) . . . . ?
C12 C17 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C17 C16 C15 Cl1 179.70(13) . . . . ?
C17 C16 C15 C14 0.1(3) . . . . ?
C36 C35 C32 C31 18.9(3) . . . . ?
C36 C35 C32 C33 -161.40(18) . . . . ?
C36 C35 C40 C39 1.0(3) . . . . ?
C36 C37 C38 Cl2 -179.96(14) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C10 C9 C12 C17 -25.3(2) . . . . ?
C10 C9 C12 C13 155.21(17) . . . . ?
C10 C9 C8 C7 1.1(2) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C16 C15 C14 C13 -0.3(3) . . . . ?
C4 C6 C7 C8 -178.83(15) . . . . ?
C4 C6 C11 C10 -179.77(16) . . . . ?
C4 C3 C2 P1 -145.17(17) . . . . ?
C4 C3 C2 C1 37.8(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C35 C32 C33 C34 -178.36(17) . . . . ?
C29 C34 C33 C32 0.5(3) . . . . ?
C34 C29 C30 C31 1.8(3) . . . . ?
C34 C29 C27 C26 -21.3(3) . . . . ?
C34 C29 C27 C28 157.38(18) . . . . ?
C37 C36 C35 C32 -179.71(16) . . . . ?
C37 C36 C35 C40 -0.6(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C30 C31 C32 C35 178.10(16) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C30 C29 C34 C33 -2.1(3) . . . . ?
C30 C29 C27 C26 159.66(18) . . . . ?
C30 C29 C27 C28 -21.6(3) . . . . ?
C7 C6 C4 C3 147.22(18) . . . . ?
C7 C6 C4 C5 -32.1(2) . . . . ?
C7 C6 C11 C10 0.3(3) . . . . ?
C32 C31 C30 C29 0.0(3) . . . . ?
C32 C35 C40 C39 -179.96(17) . . . . ?
C13 C12 C17 C16 -0.1(2) . . . . ?
C2 P1 O3 C21 98.21(15) . . . . ?
C2 P1 O2 C18 164.43(16) . . . . ?
C11 C6 C4 C3 -32.7(2) . . . . ?
C11 C6 C4 C5 147.90(17) . . . . ?
C11 C6 C7 C8 1.1(3) . . . . ?
C8 C9 C12 C17 154.12(17) . . . . ?
C8 C9 C12 C13 -25.4(2) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C38 C39 C40 C35 -0.8(3) . . . . ?
C27 C29 C34 C33 178.83(17) . . . . ?
C27 C29 C30 C31 -179.07(16) . . . . ?
C24 C25 C26 C27 54.3(3) . . . . ?
C40 C35 C32 C31 -160.17(17) . . . . ?
C40 C35 C32 C33 19.6(3) . . . . ?
C5 C4 C3 C2 1.4(3) . . . . ?
