#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:06:27 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302607 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719368.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_7719368
loop_
_publ_author_name
'Xiong, Chunyan'
'Zhang, Jinwei'
'An, Jingyi'
'Yuan, Zhiqiang'
'Li, Zhaoxin'
'Liu, Yanhong'
'Hu, Shaowei'
_publ_section_title
;
 Tripodal bisphenolate-bisphosphine ligands with hybrid hard/soft donors:
 titanium complexes and dinitrogen activation.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14142
_journal_page_last               14149
_journal_paper_doi               10.1039/d5dt01492a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C40 H60 O2 P2'
_chemical_formula_sum            'C40 H60 O2 P2'
_chemical_formula_weight         634.82
_chemical_name_systematic
6,6'-((2-(diisopropylphosphaneyl)phenyl)phosphanediyl)bis(2,4-di-tert-butylphenol)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-04 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.256(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1606(3)
_cell_length_b                   24.9127(7)
_cell_length_c                   13.6600(3)
_cell_measurement_reflns_used    12302
_cell_measurement_temperature    197.15
_cell_measurement_theta_max      75.5460
_cell_measurement_theta_min      3.5560
_cell_volume                     4095.45(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      197.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30404
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.692
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0631
_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)+(0.1100P)²+0.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5905
_reflns_number_total             8211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01492a1.cif
_cod_data_source_block           exp_22003_auto
_cod_depositor_comments
'Adding full bibliography for 7719368--7719372.cif.'
_cod_original_cell_volume        4095.48(19)
_cod_database_code               7719368
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C26-C27 \\sim C24-C25A \\sim C25-C26A
 with sigma of 0.02
 C36-C34A \\sim C34-C37A \\sim C37-C36A
 with sigma of 0.02
 C32A-C32 \\sim C33A-C33
 with sigma of 0.02
3. Rigid bond restraints
 C16, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C20, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C20, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C26A, C25, C25A, C24, C26, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C34, C34A, C36, C36A, C37, C37A, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C33, C33A, C32, C32A, C28A, C28, P28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C28A)=Sof(H28A)=1-FVAR(3)
 Sof(C28)=Sof(H28)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C29(H29), C28(H28), C28A(H28A)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C19(H19), C12(H12), C10(H10), C4(H4), C11(H11), C17(H17)
7.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C39(H39A,
 H39B,H39C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C26A(H26D,H26E,H26F), C25A(H25D,H25E,H25F), C37(H37A,H37B,
 H37C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C37A(H37D,H37E,H37F),
 C34A(H34D,H34E,H34F), C36A(H36D,H36E,H36F), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C33A(H33D,H33E,H33F), C32A(H32D,H32E,H32F)
7.d Idealised tetrahedral OH refined as rotating group:
 O42(H42), O24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
P7 P 0.64350(5) 0.74012(2) 0.41902(4) 0.04924(17) Uani 1 1 d . . . . .
P28 P 0.57542(6) 0.81986(3) 0.24124(5) 0.0718(2) Uani 1 1 d . . . . .
O42 O 0.73434(19) 0.63312(8) 0.38838(14) 0.0800(6) Uani 1 1 d . . . . .
H42 H 0.730983 0.663651 0.362007 0.120 Uiso 1 1 calc R U . . .
C1 C 0.64543(17) 0.68359(8) 0.50502(14) 0.0486(5) Uani 1 1 d . . . . .
C2 C 0.69044(19) 0.63541(9) 0.47572(16) 0.0547(5) Uani 1 1 d . . . . .
O24 O 0.81886(18) 0.82343(9) 0.45373(17) 0.0889(7) Uani 1 1 d . . . . .
H24 H 0.802649 0.797098 0.415999 0.133 Uiso 1 1 calc R U . . .
C6 C 0.60230(17) 0.68467(9) 0.59397(15) 0.0501(5) Uani 1 1 d . . . . .
H6 H 0.573147 0.717421 0.614935 0.060 Uiso 1 1 calc R U . . .
C8 C 0.50179(19) 0.73643(9) 0.35214(16) 0.0539(5) Uani 1 1 d . . . . .
C15 C 0.7327(2) 0.83377(10) 0.50529(18) 0.0638(6) Uani 1 1 d . . . . .
C9 C 0.4259(2) 0.69812(11) 0.37572(19) 0.0679(6) Uani 1 1 d . . . . .
H9 H 0.446653 0.674108 0.429219 0.081 Uiso 1 1 calc R U . . .
C14 C 0.64031(18) 0.80021(9) 0.49527(15) 0.0516(5) Uani 1 1 d . . . . .
C13 C 0.4709(2) 0.77149(10) 0.27218(17) 0.0616(6) Uani 1 1 d . . . . .
C5 C 0.6005(2) 0.63954(9) 0.65295(17) 0.0575(5) Uani 1 1 d . . . . .
C19 C 0.5492(2) 0.81427(9) 0.54151(17) 0.0571(5) Uani 1 1 d . . . . .
H19 H 0.484257 0.792611 0.531798 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3643(2) 0.76751(13) 0.2211(2) 0.0773(8) Uani 1 1 d . . . . .
H12 H 0.341720 0.791664 0.168168 0.093 Uiso 1 1 calc R U . . .
C10 C 0.3208(2) 0.69490(13) 0.3217(2) 0.0787(8) Uani 1 1 d . . . . .
H10 H 0.269783 0.668631 0.338049 0.094 Uiso 1 1 calc R U . . .
C38 C 0.7326(3) 0.53477(11) 0.4961(2) 0.0788(8) Uani 1 1 d . . . . .
C4 C 0.6450(2) 0.59279(10) 0.61936(19) 0.0656(6) Uani 1 1 d . . . . .
H4 H 0.645125 0.561548 0.659259 0.079 Uiso 1 1 calc R U . . .
C3 C 0.6893(2) 0.58860(9) 0.53174(19) 0.0615(6) Uani 1 1 d . . . . .
C18 C 0.5520(2) 0.85930(10) 0.6013(2) 0.0696(7) Uani 1 1 d . . . . .
C11 C 0.2901(2) 0.72947(13) 0.2448(2) 0.0810(8) Uani 1 1 d . . . . .
H11 H 0.217833 0.727267 0.207787 0.097 Uiso 1 1 calc R U . . .
C17 C 0.6482(3) 0.88968(11) 0.6128(2) 0.0799(8) Uani 1 1 d . . . . .
H17 H 0.651102 0.920128 0.654948 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7405(3) 0.87901(11) 0.5674(2) 0.0787(8) Uani 1 1 d . U . . .
C40 C 0.8549(3) 0.53943(13) 0.4830(3) 0.0944(10) Uani 1 1 d . . . . .
H40A H 0.863777 0.568269 0.435973 0.142 Uiso 1 1 calc R U . . .
H40B H 0.879977 0.505428 0.457706 0.142 Uiso 1 1 calc R U . . .
H40C H 0.899321 0.547583 0.546919 0.142 Uiso 1 1 calc R U . . .
C20 C 0.8436(3) 0.91585(16) 0.5812(3) 0.1050(8) Uani 1 1 d . U . . .
C41 C 0.6634(4) 0.51925(16) 0.3975(4) 0.1207(14) Uani 1 1 d . . . . .
H41A H 0.584703 0.517543 0.405674 0.181 Uiso 1 1 calc R U . . .
H41B H 0.687541 0.484082 0.376481 0.181 Uiso 1 1 calc R U . . .
H41C H 0.673604 0.546174 0.347294 0.181 Uiso 1 1 calc R U . . .
C29 C 0.4984(3) 0.88425(14) 0.2326(3) 0.0979(10) Uani 1 1 d . . . . .
H29 H 0.435040 0.881726 0.177369 0.117 Uiso 1 1 calc R U . . .
C21 C 0.8439(5) 0.94700(18) 0.4834(4) 0.1467(19) Uani 1 1 d . U . . .
H21A H 0.843491 0.921522 0.428708 0.220 Uiso 1 1 calc R U . . .
H21B H 0.910690 0.969412 0.488210 0.220 Uiso 1 1 calc R U . . .
H21C H 0.777716 0.969832 0.471334 0.220 Uiso 1 1 calc R U . . .
C22 C 0.9481(3) 0.8846(2) 0.6076(5) 0.1385(17) Uani 1 1 d . U . . .
H22A H 0.943787 0.863759 0.667849 0.208 Uiso 1 1 calc R U . . .
H22B H 1.011396 0.909269 0.619147 0.208 Uiso 1 1 calc R U . . .
H22C H 0.957932 0.860132 0.553355 0.208 Uiso 1 1 calc R U . . .
C30 C 0.5770(5) 0.92900(19) 0.2087(5) 0.152(2) Uani 1 1 d . . . . .
H30A H 0.637409 0.933131 0.263926 0.228 Uiso 1 1 calc R U . . .
H30B H 0.535714 0.962793 0.198282 0.228 Uiso 1 1 calc R U . . .
H30C H 0.608103 0.919686 0.148567 0.228 Uiso 1 1 calc R U . . .
C23 C 0.8385(5) 0.9563(2) 0.6643(4) 0.1428(15) Uani 1 1 d . U . . .
H23A H 0.773859 0.979753 0.647245 0.214 Uiso 1 1 calc R U . . .
H23B H 0.906403 0.978068 0.673122 0.214 Uiso 1 1 calc R U . . .
H23C H 0.832064 0.937179 0.725867 0.214 Uiso 1 1 calc R U . . .
C31 C 0.4533(5) 0.89690(18) 0.3265(4) 0.1386(18) Uani 1 1 d . . . . .
H31A H 0.396164 0.870554 0.336545 0.208 Uiso 1 1 calc R U . . .
H31B H 0.420688 0.932937 0.321956 0.208 Uiso 1 1 calc R U . . .
H31C H 0.513654 0.895476 0.382308 0.208 Uiso 1 1 calc R U . . .
C39 C 0.7205(5) 0.48947(14) 0.5693(4) 0.139(2) Uani 1 1 d . . . . .
H39A H 0.761565 0.498709 0.634175 0.209 Uiso 1 1 calc R U . . .
H39B H 0.750301 0.456134 0.545570 0.209 Uiso 1 1 calc R U . . .
H39C H 0.641715 0.484529 0.575182 0.209 Uiso 1 1 calc R U . . .
C7 C 0.5483(3) 0.64031(11) 0.7488(2) 0.0743(6) Uani 1 1 d . . . . .
C25 C 0.5040(7) 0.6952(2) 0.7730(5) 0.0984(19) Uani 0.678(8) 1 d . . P A 1
H25A H 0.474679 0.693366 0.836145 0.148 Uiso 0.678(8) 1 calc R U P A 1
H25B H 0.444554 0.705975 0.720527 0.148 Uiso 0.678(8) 1 calc R U P A 1
H25C H 0.564304 0.721607 0.778048 0.148 Uiso 0.678(8) 1 calc R U P A 1
C24 C 0.6410(6) 0.6256(3) 0.8378(4) 0.106(2) Uani 0.678(8) 1 d . . P A 1
H24A H 0.699274 0.653122 0.844095 0.159 Uiso 0.678(8) 1 calc R U P A 1
H24B H 0.673356 0.590679 0.825457 0.159 Uiso 0.678(8) 1 calc R U P A 1
H24C H 0.608089 0.623991 0.899138 0.159 Uiso 0.678(8) 1 calc R U P A 1
C26 C 0.4576(6) 0.5990(3) 0.7440(5) 0.117(3) Uani 0.678(8) 1 d . . P A 1
H26A H 0.431124 0.596698 0.808308 0.175 Uiso 0.678(8) 1 calc R U P A 1
H26B H 0.486655 0.563966 0.727269 0.175 Uiso 0.678(8) 1 calc R U P A 1
H26C H 0.395946 0.609291 0.693190 0.175 Uiso 0.678(8) 1 calc R U P A 1
C27 C 0.5675(15) 0.5891(6) 0.8052(10) 0.114(5) Uani 0.322(8) 1 d . . P A 2
H27A H 0.644994 0.577883 0.806570 0.171 Uiso 0.322(8) 1 calc R U P A 2
H27B H 0.518062 0.561258 0.773015 0.171 Uiso 0.322(8) 1 calc R U P A 2
H27C H 0.552240 0.594503 0.873000 0.171 Uiso 0.322(8) 1 calc R U P A 2
C26A C 0.4158(9) 0.6446(6) 0.7090(9) 0.101(4) Uani 0.322(8) 1 d . . P A 2
H26D H 0.374084 0.642292 0.765183 0.151 Uiso 0.322(8) 1 calc R U P A 2
H26E H 0.393618 0.615053 0.662984 0.151 Uiso 0.322(8) 1 calc R U P A 2
H26F H 0.399928 0.678924 0.674981 0.151 Uiso 0.322(8) 1 calc R U P A 2
C25A C 0.5828(18) 0.6866(6) 0.8084(10) 0.119(5) Uani 0.322(8) 1 d . . P A 2
H25D H 0.561638 0.719307 0.770362 0.178 Uiso 0.322(8) 1 calc R U P A 2
H25E H 0.663589 0.685851 0.827378 0.178 Uiso 0.322(8) 1 calc R U P A 2
H25F H 0.546552 0.686276 0.868031 0.178 Uiso 0.322(8) 1 calc R U P A 2
C35 C 0.4531(3) 0.87614(14) 0.6527(3) 0.0976(9) Uani 1 1 d . . . . .
C37 C 0.3568(5) 0.8377(3) 0.6327(7) 0.138(4) Uani 0.744(13) 1 d . . P B 1
H37A H 0.300962 0.846746 0.675129 0.207 Uiso 0.744(13) 1 calc R U P B 1
H37B H 0.383262 0.800974 0.646928 0.207 Uiso 0.744(13) 1 calc R U P B 1
H37C H 0.323642 0.840398 0.563172 0.207 Uiso 0.744(13) 1 calc R U P B 1
C36 C 0.4903(6) 0.8758(5) 0.7636(5) 0.155(4) Uani 0.744(13) 1 d . . P B 1
H36A H 0.557259 0.897855 0.779144 0.233 Uiso 0.744(13) 1 calc R U P B 1
H36B H 0.506579 0.838909 0.785876 0.233 Uiso 0.744(13) 1 calc R U P B 1
H36C H 0.431021 0.890490 0.797295 0.233 Uiso 0.744(13) 1 calc R U P B 1
C34 C 0.4165(8) 0.9320(3) 0.6173(10) 0.167(5) Uani 0.744(13) 1 d . . P B 1
H34A H 0.353971 0.943519 0.650191 0.250 Uiso 0.744(13) 1 calc R U P B 1
H34B H 0.393522 0.931428 0.545590 0.250 Uiso 0.744(13) 1 calc R U P B 1
H34C H 0.478518 0.957123 0.633408 0.250 Uiso 0.744(13) 1 calc R U P B 1
C37A C 0.3460(15) 0.8809(12) 0.5741(16) 0.140(10) Uani 0.256(13) 1 d . . P B 2
H37D H 0.282836 0.891356 0.607070 0.209 Uiso 0.256(13) 1 calc R U P B 2
H37E H 0.330522 0.846243 0.541117 0.209 Uiso 0.256(13) 1 calc R U P B 2
H37F H 0.357816 0.908177 0.524892 0.209 Uiso 0.256(13) 1 calc R U P B 2
C34A C 0.468(2) 0.9283(9) 0.708(2) 0.153(10) Uani 0.256(13) 1 d . . P B 2
H34D H 0.527636 0.924609 0.763865 0.230 Uiso 0.256(13) 1 calc R U P B 2
H34E H 0.398810 0.938069 0.731874 0.230 Uiso 0.256(13) 1 calc R U P B 2
H34F H 0.488108 0.956467 0.663227 0.230 Uiso 0.256(13) 1 calc R U P B 2
C36A C 0.4290(19) 0.8294(8) 0.7243(16) 0.122(9) Uani 0.256(13) 1 d . . P B 2
H36D H 0.499292 0.813064 0.753878 0.183 Uiso 0.256(13) 1 calc R U P B 2
H36E H 0.382369 0.802124 0.686817 0.183 Uiso 0.256(13) 1 calc R U P B 2
H36F H 0.390243 0.843812 0.776687 0.183 Uiso 0.256(13) 1 calc R U P B 2
C28 C 0.5894(15) 0.8031(6) 0.1135(10) 0.082(3) Uani 0.496(10) 1 d . . P C 1
H28 H 0.642279 0.830295 0.093113 0.099 Uiso 0.496(10) 1 calc R U P C 1
C32 C 0.6518(15) 0.7493(7) 0.1169(11) 0.132(5) Uani 0.496(10) 1 d . . P C 1
H32A H 0.716521 0.750671 0.168560 0.199 Uiso 0.496(10) 1 calc R U P C 1
H32B H 0.676367 0.742699 0.052692 0.199 Uiso 0.496(10) 1 calc R U P C 1
H32C H 0.602124 0.720336 0.131426 0.199 Uiso 0.496(10) 1 calc R U P C 1
C33 C 0.4933(8) 0.8032(4) 0.0336(5) 0.108(3) Uani 0.496(10) 1 d . . P C 1
H33A H 0.440311 0.775455 0.046940 0.161 Uiso 0.496(10) 1 calc R U P C 1
H33B H 0.519082 0.795781 -0.029795 0.161 Uiso 0.496(10) 1 calc R U P C 1
H33C H 0.457034 0.838391 0.030817 0.161 Uiso 0.496(10) 1 calc R U P C 1
C33A C 0.594(3) 0.7545(11) 0.086(2) 0.241(13) Uani 0.504(10) 1 d . . P C 2
H33D H 0.640255 0.739986 0.144445 0.361 Uiso 0.504(10) 1 calc R U P C 2
H33E H 0.634700 0.752606 0.028967 0.361 Uiso 0.504(10) 1 calc R U P C 2
H33F H 0.525503 0.733303 0.071847 0.361 Uiso 0.504(10) 1 calc R U P C 2
C32A C 0.6379(14) 0.8455(7) 0.0524(9) 0.239(9) Uani 0.504(10) 1 d . . P C 2
H32D H 0.613051 0.882289 0.062152 0.358 Uiso 0.504(10) 1 calc R U P C 2
H32E H 0.629697 0.837597 -0.018585 0.358 Uiso 0.504(10) 1 calc R U P C 2
H32F H 0.716082 0.841806 0.081194 0.358 Uiso 0.504(10) 1 calc R U P C 2
C28A C 0.568(3) 0.8065(12) 0.1025(18) 0.163(10) Uani 0.504(10) 1 d . . P C 2
H28A H 0.488860 0.812008 0.072095 0.196 Uiso 0.504(10) 1 calc R U P C 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'
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
C1 P7 C8 101.86(10) . . ?
C14 P7 C1 105.29(9) . . ?
C14 P7 C8 103.29(10) . . ?
C13 P28 C29 102.81(15) . . ?
C13 P28 C28A 100.2(8) . . ?
C29 P28 C28A 97.8(10) . . ?
C28 P28 C13 103.4(6) . . ?
C28 P28 C29 104.6(4) . . ?
C2 O42 H42 109.5 . . ?
C2 C1 P7 116.42(15) . . ?
C6 C1 P7 124.99(16) . . ?
C6 C1 C2 118.55(19) . . ?
O42 C2 C1 119.9(2) . . ?
O42 C2 C3 118.44(19) . . ?
C3 C2 C1 121.6(2) . . ?
C15 O24 H24 109.5 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.12(19) . . ?
C5 C6 H6 118.9 . . ?
C9 C8 P7 121.61(18) . . ?
C9 C8 C13 119.4(2) . . ?
C13 C8 P7 118.89(18) . . ?
O24 C15 C14 120.2(2) . . ?
O24 C15 C16 118.2(2) . . ?
C14 C15 C16 121.6(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C15 C14 P7 117.72(16) . . ?
C15 C14 C19 119.1(2) . . ?
C19 C14 P7 123.13(18) . . ?
C8 C13 P28 117.85(18) . . ?
C12 C13 P28 123.9(2) . . ?
C12 C13 C8 118.3(2) . . ?
C6 C5 C4 116.7(2) . . ?
C6 C5 C7 121.9(2) . . ?
C4 C5 C7 121.4(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.1(2) . . ?
C18 C19 H19 119.5 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C40 C38 C3 110.6(2) . . ?
C40 C38 C41 109.8(3) . . ?
C40 C38 C39 108.6(3) . . ?
C41 C38 C3 109.1(3) . . ?
C39 C38 C3 111.4(3) . . ?
C39 C38 C41 107.2(3) . . ?
C5 C4 H4 117.7 . . ?
C3 C4 C5 124.5(2) . . ?
C3 C4 H4 117.7 . . ?
C2 C3 C38 121.4(2) . . ?
C4 C3 C2 116.5(2) . . ?
C4 C3 C38 122.0(2) . . ?
C19 C18 C35 122.4(3) . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C35 120.3(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C18 C17 H17 117.6 . . ?
C18 C17 C16 124.8(2) . . ?
C16 C17 H17 117.6 . . ?
C15 C16 C20 122.2(3) . . ?
C17 C16 C15 115.9(3) . . ?
C17 C16 C20 121.9(3) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C20 C21 107.2(3) . . ?
C22 C20 C16 111.6(3) . . ?
C22 C20 C21 111.4(4) . . ?
C22 C20 C23 106.8(4) . . ?
C23 C20 C16 111.4(3) . . ?
C23 C20 C21 108.4(4) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P28 C29 H29 108.8 . . ?
C30 C29 P28 108.6(3) . . ?
C30 C29 H29 108.8 . . ?
C31 C29 P28 111.8(3) . . ?
C31 C29 H29 108.8 . . ?
C31 C29 C30 110.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 C7 C24 108.5(3) . . ?
C5 C7 C26A 103.1(4) . . ?
C25 C7 C5 113.5(3) . . ?
C25 C7 C24 106.1(4) . . ?
C26 C7 C5 110.1(3) . . ?
C26 C7 C25 110.2(4) . . ?
C26 C7 C24 108.3(4) . . ?
C27 C7 C5 112.1(5) . . ?
C27 C7 C26A 107.6(9) . . ?
C25A C7 C5 111.7(6) . . ?
C25A C7 C27 112.5(10) . . ?
C25A C7 C26A 109.3(10) . . ?
C7 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C26 H26A 109.5 . . ?
C7 C26 H26B 109.5 . . ?
C7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C27 H27A 109.5 . . ?
C7 C27 H27B 109.5 . . ?
C7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C26A H26D 109.5 . . ?
C7 C26A H26E 109.5 . . ?
C7 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C7 C25A H25D 109.5 . . ?
C7 C25A H25E 109.5 . . ?
C7 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C18 C35 C37A 109.6(7) . . ?
C18 C35 C36A 108.0(6) . . ?
C37 C35 C18 112.5(3) . . ?
C37 C35 C36 106.9(6) . . ?
C37 C35 C34 109.9(6) . . ?
C36 C35 C18 108.3(4) . . ?
C36 C35 C34 110.7(6) . . ?
C34 C35 C18 108.5(4) . . ?
C37A C35 C36A 105.7(14) . . ?
C34A C35 C18 114.7(9) . . ?
C34A C35 C37A 107.9(16) . . ?
C34A C35 C36A 110.6(14) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C34A H34D 109.5 . . ?
C35 C34A H34E 109.5 . . ?
C35 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
P28 C28 H28 105.3 . . ?
C32 C28 P28 106.5(9) . . ?
C32 C28 H28 105.3 . . ?
C33 C28 P28 122.2(10) . . ?
C33 C28 H28 105.3 . . ?
C33 C28 C32 110.9(12) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C28A C33A H33D 109.5 . . ?
C28A C33A H33E 109.5 . . ?
C28A C33A H33F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C28A C32A H32D 109.5 . . ?
C28A C32A H32E 109.5 . . ?
C28A C32A H32F 109.5 . . ?
P28 C28A H28A 107.1 . . ?
C33A C28A P28 111(2) . . ?
C33A C28A C32A 112(2) . . ?
C33A C28A H28A 107.1 . . ?
C32A C28A P28 112.7(16) . . ?
C32A C28A H28A 107.1 . . ?
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
P7 C1 1.832(2) . ?
P7 C8 1.833(2) . ?
P7 C14 1.827(2) . ?
P28 C13 1.844(3) . ?
P28 C29 1.853(4) . ?
P28 C28 1.825(13) . ?
P28 C28A 1.91(2) . ?
O42 H42 0.8400 . ?
O42 C2 1.376(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.396(3) . ?
O24 H24 0.8400 . ?
O24 C15 1.368(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C8 C9 1.397(4) . ?
C8 C13 1.407(3) . ?
C15 C14 1.392(3) . ?
C15 C16 1.406(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C14 C19 1.397(3) . ?
C13 C12 1.384(4) . ?
C5 C4 1.390(3) . ?
C5 C7 1.536(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(4) . ?
C38 C3 1.545(3) . ?
C38 C40 1.527(5) . ?
C38 C41 1.531(5) . ?
C38 C39 1.530(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(3) . ?
C18 C17 1.383(4) . ?
C18 C35 1.536(4) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.383(4) . ?
C16 C20 1.544(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 C21 1.545(6) . ?
C20 C22 1.491(6) . ?
C20 C23 1.527(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.534(6) . ?
C29 C31 1.499(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C7 C25 1.523(6) . ?
C7 C24 1.578(7) . ?
C7 C26 1.503(6) . ?
C7 C27 1.491(12) . ?
C7 C26A 1.628(12) . ?
C7 C25A 1.439(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C35 C37 1.506(8) . ?
C35 C36 1.517(8) . ?
C35 C34 1.519(8) . ?
C35 C37A 1.57(2) . ?
C35 C34A 1.500(19) . ?
C35 C36A 1.575(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C28 H28 1.0000 . ?
C28 C32 1.537(16) . ?
C28 C33 1.480(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A C28A 1.36(3) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C32A C28A 1.52(3) . ?
C28A H28A 1.0000 . ?
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
P7 C1 C2 O42 2.7(3) . . . . ?
P7 C1 C2 C3 -175.44(19) . . . . ?
P7 C1 C6 C5 176.10(18) . . . . ?
P7 C8 C9 C10 -177.6(2) . . . . ?
P7 C8 C13 P28 -0.9(3) . . . . ?
P7 C8 C13 C12 178.7(2) . . . . ?
P7 C14 C19 C18 177.84(19) . . . . ?
P28 C13 C12 C11 177.8(2) . . . . ?
O42 C2 C3 C38 -1.9(4) . . . . ?
O42 C2 C3 C4 179.6(2) . . . . ?
C1 P7 C8 C9 2.3(2) . . . . ?
C1 P7 C8 C13 -174.68(18) . . . . ?
C1 P7 C14 C15 113.49(19) . . . . ?
C1 P7 C14 C19 -67.9(2) . . . . ?
C1 C2 C3 C38 176.3(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C6 C5 C7 -177.3(2) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
O24 C15 C14 P7 4.4(3) . . . . ?
O24 C15 C14 C19 -174.2(2) . . . . ?
O24 C15 C16 C17 175.9(3) . . . . ?
O24 C15 C16 C20 -1.8(5) . . . . ?
C6 C1 C2 O42 -179.6(2) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
C6 C5 C7 C25 -2.1(5) . . . . ?
C6 C5 C7 C24 -119.7(4) . . . . ?
C6 C5 C7 C26 121.9(4) . . . . ?
C6 C5 C7 C27 -173.6(9) . . . . ?
C6 C5 C7 C26A 71.0(6) . . . . ?
C6 C5 C7 C25A -46.3(11) . . . . ?
C8 P7 C1 C2 96.62(18) . . . . ?
C8 P7 C1 C6 -80.9(2) . . . . ?
C8 P7 C14 C15 -140.05(19) . . . . ?
C8 P7 C14 C19 38.5(2) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C8 C13 C12 C11 -1.8(4) . . . . ?
C15 C14 C19 C18 -3.6(4) . . . . ?
C15 C16 C20 C21 70.6(5) . . . . ?
C15 C16 C20 C22 -51.6(5) . . . . ?
C15 C16 C20 C23 -170.9(4) . . . . ?
C9 C8 C13 P28 -177.98(19) . . . . ?
C9 C8 C13 C12 1.6(4) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C14 P7 C1 C2 -155.88(17) . . . . ?
C14 P7 C1 C6 26.6(2) . . . . ?
C14 P7 C8 C9 -106.8(2) . . . . ?
C14 P7 C8 C13 76.3(2) . . . . ?
C14 C15 C16 C17 -3.7(4) . . . . ?
C14 C15 C16 C20 178.5(3) . . . . ?
C14 C19 C18 C17 0.3(4) . . . . ?
C14 C19 C18 C35 179.6(3) . . . . ?
C13 P28 C29 C30 179.0(3) . . . . ?
C13 P28 C29 C31 57.3(4) . . . . ?
C13 P28 C28 C32 -71.9(13) . . . . ?
C13 P28 C28 C33 56.8(12) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C13 C12 C11 C10 1.0(5) . . . . ?
C5 C4 C3 C2 1.4(4) . . . . ?
C5 C4 C3 C38 -177.1(3) . . . . ?
C19 C18 C17 C16 1.4(5) . . . . ?
C19 C18 C35 C37 1.6(6) . . . . ?
C19 C18 C35 C36 119.5(5) . . . . ?
C19 C18 C35 C34 -120.2(6) . . . . ?
C19 C18 C35 C37A -53.8(13) . . . . ?
C19 C18 C35 C34A -175.3(16) . . . . ?
C19 C18 C35 C36A 60.9(11) . . . . ?
C4 C5 C7 C25 -179.9(4) . . . . ?
C4 C5 C7 C24 62.5(4) . . . . ?
C4 C5 C7 C26 -55.9(5) . . . . ?
C4 C5 C7 C27 8.7(9) . . . . ?
C4 C5 C7 C26A -106.8(6) . . . . ?
C4 C5 C7 C25A 136.0(11) . . . . ?
C18 C17 C16 C15 0.3(5) . . . . ?
C18 C17 C16 C20 178.0(3) . . . . ?
C17 C18 C35 C37 -179.1(5) . . . . ?
C17 C18 C35 C36 -61.2(6) . . . . ?
C17 C18 C35 C34 59.0(7) . . . . ?
C17 C18 C35 C37A 125.5(13) . . . . ?
C17 C18 C35 C34A 4.0(17) . . . . ?
C17 C18 C35 C36A -119.8(11) . . . . ?
C17 C16 C20 C21 -107.0(4) . . . . ?
C17 C16 C20 C22 130.8(4) . . . . ?
C17 C16 C20 C23 11.5(6) . . . . ?
C16 C15 C14 P7 -175.9(2) . . . . ?
C16 C15 C14 C19 5.4(4) . . . . ?
C40 C38 C3 C2 60.1(4) . . . . ?
C40 C38 C3 C4 -121.5(3) . . . . ?
C41 C38 C3 C2 -60.7(4) . . . . ?
C41 C38 C3 C4 117.7(3) . . . . ?
C29 P28 C13 C8 -130.5(2) . . . . ?
C29 P28 C13 C12 49.9(3) . . . . ?
C29 P28 C28 C32 -179.3(12) . . . . ?
C29 P28 C28 C33 -50.5(13) . . . . ?
C39 C38 C3 C2 -178.9(3) . . . . ?
C39 C38 C3 C4 -0.5(4) . . . . ?
C7 C5 C4 C3 177.3(3) . . . . ?
C35 C18 C17 C16 -177.9(3) . . . . ?
C28 P28 C13 C8 120.8(5) . . . . ?
C28 P28 C13 C12 -58.8(5) . . . . ?
C28 P28 C29 C30 -73.2(7) . . . . ?
C28 P28 C29 C31 165.0(7) . . . . ?
C28A P28 C13 C8 129.0(10) . . . . ?
C28A P28 C13 C12 -50.6(10) . . . . ?
C28A P28 C29 C30 -78.6(9) . . . . ?
C28A P28 C29 C31 159.6(9) . . . . ?
