#------------------------------------------------------------------------------
#$Date: 2021-10-30 00:58:14 +0200 (Sat 30 de Oct de 2021) $
#$Revision: 270169 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/86/7708649.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_7708649
loop_
_publ_author_name
'Schulz, Axel'
'Szych, Lilian'
'Pilopp, Yannic'
'Bresien, Jonas'
'Villinger, Alexander'
'Lüdtke, Karsten Paul'
_publ_section_title
;
 On the Reaction of Potassium Phosphide KP(iPr)Ter with Chalcogenes,
 Heteroallenes and Acyl Chloride
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03400F
_journal_year                    2021
_chemical_formula_moiety         'C38 H47 O P'
_chemical_formula_sum            'C38 H47 O P'
_chemical_formula_weight         550.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.831(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.877(3)
_cell_length_b                   12.631(2)
_cell_length_c                   15.359(3)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.97
_cell_volume                     3116.9(10)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65680
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0475
_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)+(0.0640P)²+1.0415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7458
_reflns_number_total             9914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03400f2.cif
_cod_data_source_block           is_ls199_1
_cod_original_cell_volume        3116.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708649
_shelx_shelxl_version_number     2014/7
_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_min   0.973
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.73100(8) 0.41562(10) 0.85238(8) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.67619(8) 0.42013(11) 0.90562(9) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.70818(9) 0.42479(15) 1.00104(10) 0.0344(4) Uani 1 1 d . . . . .
H3 H 0.6707 0.4288 1.0361 0.041 Uiso 1 1 calc R U . . .
C4 C 0.79248(10) 0.42375(19) 1.04547(10) 0.0449(5) Uani 1 1 d . . . . .
H4 H 0.8130 0.4269 1.1103 0.054 Uiso 1 1 calc R U . . .
C5 C 0.84688(9) 0.41806(16) 0.99414(10) 0.0381(4) Uani 1 1 d . . . . .
H5 H 0.9052 0.4167 1.0242 0.046 Uiso 1 1 calc R U . . .
C6 C 0.81753(8) 0.41423(12) 0.89920(9) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.58314(8) 0.41545(11) 0.87186(8) 0.0194(2) Uani 1 1 d . . . . .
C8 C 0.53622(8) 0.50725(11) 0.86939(9) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.44991(8) 0.49829(11) 0.84801(9) 0.0225(3) Uani 1 1 d . . . . .
H9 H 0.4177 0.5606 0.8453 0.027 Uiso 1 1 calc R U . . .
C10 C 0.40976(8) 0.40139(11) 0.83068(9) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.45752(8) 0.31091(11) 0.83330(9) 0.0225(3) Uani 1 1 d . . . . .
H11 H 0.4308 0.2440 0.8206 0.027 Uiso 1 1 calc R U . . .
C12 C 0.54386(8) 0.31654(11) 0.85415(9) 0.0203(2) Uani 1 1 d . . . . .
C13 C 0.57702(10) 0.61449(12) 0.88952(12) 0.0313(3) Uani 1 1 d . . . . .
H13A H 0.5371 0.6694 0.8591 0.047 Uiso 1 1 calc R U . . .
H13B H 0.6253 0.6170 0.8668 0.047 Uiso 1 1 calc R U . . .
H13C H 0.5952 0.6268 0.9557 0.047 Uiso 1 1 calc R U . . .
C14 C 0.31710(8) 0.39353(13) 0.81215(10) 0.0285(3) Uani 1 1 d . . . . .
H14A H 0.3050 0.3785 0.8694 0.043 Uiso 1 1 calc R U . . .
H14B H 0.2950 0.3363 0.7683 0.043 Uiso 1 1 calc R U . . .
H14C H 0.2909 0.4606 0.7867 0.043 Uiso 1 1 calc R U . . .
C15 C 0.59444(9) 0.21767(11) 0.85711(11) 0.0278(3) Uani 1 1 d . . . . .
H15A H 0.5589 0.1554 0.8534 0.042 Uiso 1 1 calc R U . . .
H15B H 0.6404 0.2157 0.9145 0.042 Uiso 1 1 calc R U . . .
H15C H 0.6169 0.2176 0.8054 0.042 Uiso 1 1 calc R U . . .
C16 C 0.88300(7) 0.40971(11) 0.85156(8) 0.0195(2) Uani 1 1 d . . . . .
C17 C 0.90449(8) 0.31358(11) 0.81884(9) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.96893(8) 0.31228(11) 0.77982(9) 0.0226(3) Uani 1 1 d . . . . .
H18 H 0.9830 0.2472 0.7572 0.027 Uiso 1 1 calc R U . . .
C19 C 1.01325(8) 0.40278(11) 0.77285(9) 0.0204(2) Uani 1 1 d . . . . .
C20 C 0.99281(8) 0.49625(10) 0.80835(9) 0.0202(2) Uani 1 1 d . . . . .
H20 H 1.0232 0.5587 0.8052 0.024 Uiso 1 1 calc R U . . .
C21 C 0.92914(8) 0.50142(10) 0.84847(9) 0.0198(2) Uani 1 1 d . . . . .
C22 C 0.86057(10) 0.21183(12) 0.82631(12) 0.0327(3) Uani 1 1 d . . . . .
H22A H 0.8136 0.2014 0.7707 0.049 Uiso 1 1 calc R U . . .
H22B H 0.8400 0.2153 0.8794 0.049 Uiso 1 1 calc R U . . .
H22C H 0.8995 0.1525 0.8338 0.049 Uiso 1 1 calc R U . . .
C23 C 1.08139(9) 0.39999(12) 0.72851(11) 0.0303(3) Uani 1 1 d . . . . .
H23A H 1.0568 0.4019 0.6619 0.045 Uiso 1 1 calc R U . . .
H23B H 1.1139 0.3349 0.7463 0.045 Uiso 1 1 calc R U . . .
H23C H 1.1179 0.4614 0.7485 0.045 Uiso 1 1 calc R U . . .
C24 C 0.91266(9) 0.60396(12) 0.88994(11) 0.0293(3) Uani 1 1 d . . . . .
H24A H 0.9325 0.5984 0.9568 0.044 Uiso 1 1 calc R U . . .
H24B H 0.8527 0.6185 0.8698 0.044 Uiso 1 1 calc R U . . .
H24C H 0.9420 0.6617 0.8703 0.044 Uiso 1 1 calc R U . . .
C25 C 0.59325(8) 0.39076(10) 0.66924(8) 0.0192(2) Uani 1 1 d . . . . .
H25 H 0.5698 0.3464 0.7093 0.023 Uiso 1 1 calc R U . . .
C26 C 0.57901(9) 0.32890(12) 0.58005(9) 0.0273(3) Uani 1 1 d . . . . .
H26A H 0.5191 0.3191 0.5507 0.041 Uiso 1 1 calc R U . . .
H26B H 0.6061 0.2596 0.5934 0.041 Uiso 1 1 calc R U . . .
H26C H 0.6027 0.3684 0.5390 0.041 Uiso 1 1 calc R U . . .
C27 C 0.54360(8) 0.49333(12) 0.65232(10) 0.0252(3) Uani 1 1 d . . . . .
H27A H 0.5558 0.5331 0.6032 0.038 Uiso 1 1 calc R U . . .
H27B H 0.5590 0.5359 0.7084 0.038 Uiso 1 1 calc R U . . .
H27C H 0.4840 0.4770 0.6346 0.038 Uiso 1 1 calc R U . . .
C28 C 0.72964(7) 0.53960(10) 0.69631(8) 0.0183(2) Uani 1 1 d . . . . .
C29 C 0.76194(8) 0.55884(10) 0.61456(8) 0.0184(2) Uani 1 1 d . . . . .
C30 C 0.80879(9) 0.46285(11) 0.59366(9) 0.0225(3) Uani 1 1 d . . . . .
H30A H 0.7709 0.4011 0.5784 0.027 Uiso 1 1 calc R U . . .
H30B H 0.8559 0.4448 0.6483 0.027 Uiso 1 1 calc R U . . .
C31 C 0.84166(10) 0.48755(13) 0.51312(10) 0.0294(3) Uani 1 1 d . . . . .
H31 H 0.8727 0.4248 0.5007 0.035 Uiso 1 1 calc R U . . .
C32 C 0.76806(10) 0.51166(14) 0.42848(10) 0.0347(4) Uani 1 1 d . . . . .
H32A H 0.7306 0.4495 0.4131 0.042 Uiso 1 1 calc R U . . .
H32B H 0.7884 0.5266 0.3758 0.042 Uiso 1 1 calc R U . . .
C33 C 0.72028(9) 0.60774(13) 0.44729(10) 0.0319(3) Uani 1 1 d . . . . .
H33 H 0.6722 0.6233 0.3918 0.038 Uiso 1 1 calc R U . . .
C34 C 0.77859(10) 0.70348(13) 0.46923(11) 0.0334(3) Uani 1 1 d . . . . .
H34A H 0.7482 0.7663 0.4808 0.040 Uiso 1 1 calc R U . . .
H34B H 0.7989 0.7193 0.4166 0.040 Uiso 1 1 calc R U . . .
C35 C 0.85242(9) 0.67932(12) 0.55390(10) 0.0283(3) Uani 1 1 d . . . . .
H35 H 0.8905 0.7419 0.5685 0.034 Uiso 1 1 calc R U . . .
C36 C 0.89981(9) 0.58333(13) 0.53577(10) 0.0306(3) Uani 1 1 d . . . . .
H36A H 0.9477 0.5680 0.5905 0.037 Uiso 1 1 calc R U . . .
H36B H 0.9215 0.5983 0.4840 0.037 Uiso 1 1 calc R U . . .
C37 C 0.82057(8) 0.65559(11) 0.63529(10) 0.0238(3) Uani 1 1 d . . . . .
H37A H 0.7904 0.7180 0.6480 0.029 Uiso 1 1 calc R U . . .
H37B H 0.8683 0.6413 0.6904 0.029 Uiso 1 1 calc R U . . .
C38 C 0.68797(8) 0.58510(12) 0.52886(9) 0.0257(3) Uani 1 1 d . . . . .
H38A H 0.6487 0.5247 0.5142 0.031 Uiso 1 1 calc R U . . .
H38B H 0.6578 0.6478 0.5411 0.031 Uiso 1 1 calc R U . . .
O1 O 0.71879(6) 0.61263(8) 0.74256(7) 0.0257(2) Uani 1 1 d . . . . .
P1 P 0.70822(2) 0.39800(3) 0.72743(2) 0.01636(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.59(11) . . ?
C2 C1 P1 129.84(10) . . ?
C6 C1 P1 112.28(9) . . ?
C3 C2 C1 119.83(12) . . ?
C3 C2 C7 113.07(11) . . ?
C1 C2 C7 127.03(12) . . ?
C4 C3 C2 121.84(13) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.92(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.95(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.86(12) . . ?
C5 C6 C16 115.69(12) . . ?
C1 C6 C16 123.45(11) . . ?
C8 C7 C12 120.25(11) . . ?
C8 C7 C2 120.15(12) . . ?
C12 C7 C2 119.10(12) . . ?
C9 C8 C7 118.72(12) . . ?
C9 C8 C13 119.94(12) . . ?
C7 C8 C13 121.34(12) . . ?
C10 C9 C8 122.05(12) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.37(12) . . ?
C9 C10 C14 120.91(13) . . ?
C11 C10 C14 120.69(13) . . ?
C10 C11 C12 121.32(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 119.27(12) . . ?
C11 C12 C15 120.50(12) . . ?
C7 C12 C15 120.23(12) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.65(11) . . ?
C17 C16 C6 121.11(12) . . ?
C21 C16 C6 118.90(12) . . ?
C18 C17 C16 119.05(12) . . ?
C18 C17 C22 119.34(12) . . ?
C16 C17 C22 121.60(12) . . ?
C19 C18 C17 122.24(12) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 117.76(12) . . ?
C20 C19 C23 120.91(12) . . ?
C18 C19 C23 121.32(12) . . ?
C19 C20 C21 122.10(12) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.11(12) . . ?
C20 C21 C24 119.62(12) . . ?
C16 C21 C24 121.25(12) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.77(11) . . ?
C27 C25 P1 118.40(9) . . ?
C26 C25 P1 107.92(9) . . ?
C27 C25 H25 106.3 . . ?
C26 C25 H25 106.3 . . ?
P1 C25 H25 106.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 120.98(12) . . ?
O1 C28 P1 119.40(10) . . ?
C29 C28 P1 119.61(9) . . ?
C28 C29 C30 112.41(10) . . ?
C28 C29 C37 108.83(10) . . ?
C30 C29 C37 109.27(11) . . ?
C28 C29 C38 109.51(10) . . ?
C30 C29 C38 108.95(11) . . ?
C37 C29 C38 107.77(10) . . ?
C29 C30 C31 110.16(11) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 109.49(13) . . ?
C32 C31 C30 109.01(12) . . ?
C36 C31 C30 110.04(12) . . ?
C32 C31 H31 109.4 . . ?
C36 C31 H31 109.4 . . ?
C30 C31 H31 109.4 . . ?
C31 C32 C33 109.56(12) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 109.10(13) . . ?
C34 C33 C38 109.39(13) . . ?
C32 C33 C38 110.15(12) . . ?
C34 C33 H33 109.4 . . ?
C32 C33 H33 109.4 . . ?
C38 C33 H33 109.4 . . ?
C33 C34 C35 109.31(12) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 109.84(13) . . ?
C36 C35 C37 109.13(12) . . ?
C34 C35 C37 109.51(12) . . ?
C36 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C37 C35 H35 109.4 . . ?
C35 C36 C31 109.56(12) . . ?
C35 C36 H36A 109.8 . . ?
C31 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C31 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C35 C37 C29 110.44(11) . . ?
C35 C37 H37A 109.6 . . ?
C29 C37 H37A 109.6 . . ?
C35 C37 H37B 109.6 . . ?
C29 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C33 C38 C29 109.74(11) . . ?
C33 C38 H38A 109.7 . . ?
C29 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C29 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C1 P1 C25 110.87(6) . . ?
C1 P1 C28 98.70(6) . . ?
C25 P1 C28 100.00(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4110(17) . ?
C1 C6 1.4167(17) . ?
C1 P1 1.8515(13) . ?
C2 C3 1.3993(19) . ?
C2 C7 1.4966(17) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3898(19) . ?
C5 H5 0.9500 . ?
C6 C16 1.5016(17) . ?
C7 C8 1.3981(18) . ?
C7 C12 1.4014(18) . ?
C8 C9 1.3963(18) . ?
C8 C13 1.5081(19) . ?
C9 C10 1.3848(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3920(19) . ?
C10 C14 1.5047(18) . ?
C11 C12 1.3947(18) . ?
C11 H11 0.9500 . ?
C12 C15 1.5055(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4035(18) . ?
C16 C21 1.4047(19) . ?
C17 C18 1.3933(18) . ?
C17 C22 1.5056(19) . ?
C18 C19 1.3880(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3876(18) . ?
C19 C23 1.5058(18) . ?
C20 C21 1.3943(17) . ?
C20 H20 0.9500 . ?
C21 C24 1.5064(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.5214(19) . ?
C25 C26 1.5307(18) . ?
C25 P1 1.8736(13) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O1 1.2118(16) . ?
C28 C29 1.5337(17) . ?
C28 P1 1.9142(13) . ?
C29 C30 1.5341(18) . ?
C29 C37 1.5431(18) . ?
C29 C38 1.5474(18) . ?
C30 C31 1.5348(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(2) . ?
C31 C36 1.529(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.533(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(2) . ?
C33 C38 1.539(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.531(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(2) . ?
C35 C37 1.534(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
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
C6 C1 C2 C3 1.0(2) . . . . ?
P1 C1 C2 C3 174.39(12) . . . . ?
C6 C1 C2 C7 -175.82(13) . . . . ?
P1 C1 C2 C7 -2.5(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C7 C2 C3 C4 176.43(17) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C16 179.18(18) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
P1 C1 C6 C5 -174.99(13) . . . . ?
C2 C1 C6 C16 -179.91(13) . . . . ?
P1 C1 C6 C16 5.61(17) . . . . ?
C3 C2 C7 C8 77.69(17) . . . . ?
C1 C2 C7 C8 -105.26(16) . . . . ?
C3 C2 C7 C12 -94.14(16) . . . . ?
C1 C2 C7 C12 82.90(18) . . . . ?
C12 C7 C8 C9 -0.71(19) . . . . ?
C2 C7 C8 C9 -172.46(12) . . . . ?
C12 C7 C8 C13 179.10(13) . . . . ?
C2 C7 C8 C13 7.35(19) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C13 C8 C9 C10 -178.78(13) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C8 C9 C10 C14 177.10(13) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C14 C10 C11 C12 -177.29(12) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C10 C11 C12 C15 179.68(12) . . . . ?
C8 C7 C12 C11 0.55(19) . . . . ?
C2 C7 C12 C11 172.38(12) . . . . ?
C8 C7 C12 C15 -179.81(12) . . . . ?
C2 C7 C12 C15 -7.98(18) . . . . ?
C5 C6 C16 C17 99.97(17) . . . . ?
C1 C6 C16 C17 -80.61(18) . . . . ?
C5 C6 C16 C21 -73.35(18) . . . . ?
C1 C6 C16 C21 106.07(16) . . . . ?
C21 C16 C17 C18 -3.05(19) . . . . ?
C6 C16 C17 C18 -176.32(12) . . . . ?
C21 C16 C17 C22 175.94(13) . . . . ?
C6 C16 C17 C22 2.67(19) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C22 C17 C18 C19 -178.44(13) . . . . ?
C17 C18 C19 C20 1.5(2) . . . . ?
C17 C18 C19 C23 -178.61(13) . . . . ?
C18 C19 C20 C21 -1.14(19) . . . . ?
C23 C19 C20 C21 178.98(13) . . . . ?
C19 C20 C21 C16 -1.3(2) . . . . ?
C19 C20 C21 C24 177.00(12) . . . . ?
C17 C16 C21 C20 3.40(19) . . . . ?
C6 C16 C21 C20 176.82(12) . . . . ?
C17 C16 C21 C24 -174.87(12) . . . . ?
C6 C16 C21 C24 -1.45(18) . . . . ?
O1 C28 C29 C30 153.28(12) . . . . ?
P1 C28 C29 C30 -25.45(14) . . . . ?
O1 C28 C29 C37 32.10(16) . . . . ?
P1 C28 C29 C37 -146.63(9) . . . . ?
O1 C28 C29 C38 -85.47(15) . . . . ?
P1 C28 C29 C38 95.80(11) . . . . ?
C28 C29 C30 C31 -178.47(11) . . . . ?
C37 C29 C30 C31 -57.54(14) . . . . ?
C38 C29 C30 C31 59.96(14) . . . . ?
C29 C30 C31 C32 -61.13(15) . . . . ?
C29 C30 C31 C36 58.95(16) . . . . ?
C36 C31 C32 C33 -60.09(15) . . . . ?
C30 C31 C32 C33 60.33(15) . . . . ?
C31 C32 C33 C34 60.41(15) . . . . ?
C31 C32 C33 C38 -59.68(15) . . . . ?
C32 C33 C34 C35 -60.12(16) . . . . ?
C38 C33 C34 C35 60.43(17) . . . . ?
C33 C34 C35 C36 60.05(16) . . . . ?
C33 C34 C35 C37 -59.78(17) . . . . ?
C34 C35 C36 C31 -59.65(15) . . . . ?
C37 C35 C36 C31 60.41(15) . . . . ?
C32 C31 C36 C35 59.57(15) . . . . ?
C30 C31 C36 C35 -60.23(16) . . . . ?
C36 C35 C37 C29 -59.98(15) . . . . ?
C34 C35 C37 C29 60.29(16) . . . . ?
C28 C29 C37 C35 -178.47(11) . . . . ?
C30 C29 C37 C35 58.45(14) . . . . ?
C38 C29 C37 C35 -59.80(14) . . . . ?
C34 C33 C38 C29 -61.26(16) . . . . ?
C32 C33 C38 C29 58.65(15) . . . . ?
C28 C29 C38 C33 178.32(12) . . . . ?
C30 C29 C38 C33 -58.36(14) . . . . ?
C37 C29 C38 C33 60.09(15) . . . . ?
C2 C1 P1 C25 2.38(15) . . . . ?
C6 C1 P1 C25 176.01(10) . . . . ?
C2 C1 P1 C28 106.65(13) . . . . ?
C6 C1 P1 C28 -79.72(11) . . . . ?
C27 C25 P1 C1 78.34(11) . . . . ?
C26 C25 P1 C1 -154.90(9) . . . . ?
C27 C25 P1 C28 -25.06(11) . . . . ?
C26 C25 P1 C28 101.70(9) . . . . ?
