#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:23:25 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133197.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_7133197
loop_
_publ_author_name
'Liu, Yong'
'Jia, Mengying'
'Wang, Guodong'
'Yang, Wenhui'
'Xu, Xianxiu'
_publ_section_title
;
 Silver-catalyzed P-centered anion nucleophilic addition to isocyanide:
 access to 2-phosphinoyl indoles/indol-3-ols.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7196
_journal_page_last               7199
_journal_paper_doi               10.1039/d4cc01984a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C29 H24 N O3 P'
_chemical_formula_sum            'C29 H24 N O3 P'
_chemical_formula_weight         465.46
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-04-06
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2024-02-23 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.272(7)
_cell_angle_beta                 112.661(8)
_cell_angle_gamma                92.657(7)
_cell_formula_units_Z            2
_cell_length_a                   10.1021(9)
_cell_length_b                   10.6285(9)
_cell_length_c                   12.0861(10)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.1010
_cell_measurement_theta_min      7.9600
_cell_volume                     1187.71(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9783
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00   2.00   1.00    1.00    --    0.00 -39.00 -74.00   60
  2  ω     -9.00  28.00   1.00    1.00    --    0.00  39.00  79.00   37
  3  ω     51.00 125.00   1.00    1.50    --   54.00  39.00  79.00   74
  4  ω    -17.00  79.00   1.00    1.50    --   54.00 -39.00 -74.00   96
  5  ω     83.00 166.00   1.00    1.50    --  108.00  39.00  79.00   83
  6  ω     40.00 101.00   1.00    1.50    --  108.00 -39.00 -74.00   61
  7  ω     31.00  66.00   1.00    1.00    --    0.00  39.00  79.00   35
  8  ω    -21.00   4.00   1.00    1.00    --    0.00 -77.00-120.00   25
  9  ω    -18.00  78.00   1.00    1.50    --   54.00 -37.00 150.00   96
 10  ω     70.00 123.00   1.00    1.50    --   54.00  57.00  90.00   53
 11  ω     -9.00  55.00   1.00    1.50    --   54.00 -77.00 150.00   64
 12  ω     27.00  83.00   1.00    1.50    --   54.00-125.00 -60.00   56
 13  ω     35.00  60.00   1.00    1.50    --   54.00-125.00 -30.00   25
 14  ω     39.00  96.00   1.00    1.50    --   54.00 -99.00  30.00   57
 15  ω     88.00 168.00   1.00    1.50    --  108.00  63.00 -60.00   80
 16  ω     49.00  83.00   1.00    1.50    --  108.00 -50.00  60.00   34
 17  ω    105.00 170.00   1.00    1.50    --  108.00  77.00   0.00   65
 18  ω     49.00  99.00   1.00    1.50    --  108.00 -91.00-150.00   50
 19  ω    103.00 172.00   1.00    1.50    --  108.00  77.00 -30.00   69
 20  ω     37.00  62.00   1.00    1.50    --  108.00-111.00 120.00   25
 21  ω    138.00 176.00   1.00    1.50    --  108.00  37.00 -90.00   38
 22  ω    152.00 178.00   1.00    1.50    --  108.00 111.00-180.00   26
 23  ω     83.00 120.00   1.00    1.50    --  108.00  37.00 -90.00   37
 24  ω    105.00 131.00   1.00    1.50    --  108.00 111.00-180.00   26
 25  ω     56.00 106.00   1.00    1.50    --  108.00 -91.00 -30.00   50
 26  ω     57.00 128.00   1.00    1.50    --  108.00 -63.00-150.00   71
 27  ω     37.00  63.00   1.00    1.50    --  108.00-111.00 -60.00   26
 28  ω     81.00 109.00   1.00    1.50    --  108.00-111.00 -60.00   28
 29  ω     70.00 108.00   1.00    1.50    --  108.00-111.00 120.00   38
 30  ω    105.00 130.00   1.00    1.50    --  108.00 -50.00  60.00   25
 31  ω     54.00 106.00   1.00    1.50    --  108.00 -63.00   0.00   52
 32  ω     37.00 104.00   1.00    1.50    --  108.00-111.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239771000
_diffrn_orient_matrix_UB_12      -0.1207272000
_diffrn_orient_matrix_UB_13      -0.0682240000
_diffrn_orient_matrix_UB_21      0.1367977000
_diffrn_orient_matrix_UB_22      0.0678771000
_diffrn_orient_matrix_UB_23      -0.0023975000
_diffrn_orient_matrix_UB_31      0.0907722000
_diffrn_orient_matrix_UB_32      -0.0466360000
_diffrn_orient_matrix_UB_33      0.1212181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8165
_diffrn_reflns_theta_full        67.03
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.99
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3124
_reflns_number_total             4223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cc01984a2.cif
_cod_data_source_block           exp_1356
_cod_depositor_comments
'Adding full bibliography for 7133196--7133198.cif.'
_cod_original_cell_volume        1187.71(17)
_cod_database_code               7133197
_diffrn_oxdiff_digest_frames
;
0141000713c520ebb116300df224a15888000289569
;
_diffrn_oxdiff_digest_hkl
;
01e96b152c7cb191b4f1287f7f0a8eedf81b83
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.654
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4278(3) 0.5352(3) 0.3277(3) 0.0276(6) Uani 1 1 d . . .
H1 H 0.4820 0.5699 0.4069 0.033 Uiso 1 1 calc R . .
C2 C 0.2807(3) 0.5047(3) 0.2901(3) 0.0369(7) Uani 1 1 d . . .
H2 H 0.2367 0.5179 0.3445 0.044 Uiso 1 1 calc R . .
C3 C 0.1994(3) 0.4549(3) 0.1720(3) 0.0355(7) Uani 1 1 d . . .
H3 H 0.1005 0.4365 0.1466 0.043 Uiso 1 1 calc R . .
C4 C 0.2647(3) 0.4324(3) 0.0918(3) 0.0304(7) Uani 1 1 d . . .
H4 H 0.2098 0.3979 0.0127 0.037 Uiso 1 1 calc R . .
C5 C 0.4119(3) 0.4609(3) 0.1282(2) 0.0239(6) Uani 1 1 d . . .
H5 H 0.4554 0.4448 0.0738 0.029 Uiso 1 1 calc R . .
C6 C 0.4944(3) 0.5137(2) 0.2465(2) 0.0183(5) Uani 1 1 d . . .
C7 C 0.5940(3) 0.7395(3) 0.1360(2) 0.0314(7) Uani 1 1 d . . .
H7 H 0.5013 0.7000 0.1102 0.038 Uiso 1 1 calc R . .
C8 C 0.6186(3) 0.8456(3) 0.0851(3) 0.0428(8) Uani 1 1 d . . .
H8 H 0.5421 0.8770 0.0256 0.051 Uiso 1 1 calc R . .
C9 C 0.7555(3) 0.9048(3) 0.1220(3) 0.0349(7) Uani 1 1 d . . .
H9 H 0.7716 0.9757 0.0876 0.042 Uiso 1 1 calc R . .
C10 C 0.8687(3) 0.8578(3) 0.2106(2) 0.0304(7) Uani 1 1 d . . .
H10 H 0.9612 0.8977 0.2361 0.036 Uiso 1 1 calc R . .
C11 C 0.8458(3) 0.7522(3) 0.2616(2) 0.0254(6) Uani 1 1 d . . .
H11 H 0.9229 0.7209 0.3205 0.030 Uiso 1 1 calc R . .
C12 C 0.7069(3) 0.6923(2) 0.2251(2) 0.0184(5) Uani 1 1 d . . .
C13 C 0.7635(3) 0.4325(2) 0.2408(2) 0.0160(5) Uani 1 1 d . . .
C14 C 0.8902(2) 0.3631(2) 0.3208(2) 0.0163(5) Uani 1 1 d . . .
C15 C 0.9122(3) 0.2788(2) 0.2216(2) 0.0170(5) Uani 1 1 d . . .
C16 C 0.8140(3) 0.3074(2) 0.1115(2) 0.0197(5) Uani 1 1 d . . .
C17 C 0.8167(3) 0.2560(3) 0.0030(2) 0.0243(6) Uani 1 1 d . . .
H17 H 0.7498 0.2745 -0.0705 0.029 Uiso 1 1 calc R . .
C18 C 0.9236(3) 0.1755(3) 0.0079(2) 0.0273(6) Uani 1 1 d . . .
H18 H 0.9294 0.1409 -0.0635 0.033 Uiso 1 1 calc R . .
C19 C 1.0211(3) 0.1465(3) 0.1172(2) 0.0257(6) Uani 1 1 d . . .
H19 H 1.0910 0.0922 0.1183 0.031 Uiso 1 1 calc R . .
C20 C 1.0161(3) 0.1976(2) 0.2260(2) 0.0220(6) Uani 1 1 d . . .
H20 H 1.0811 0.1774 0.2995 0.026 Uiso 1 1 calc R . .
C21 C 0.8479(3) 0.2959(2) 0.4084(2) 0.0194(5) Uani 1 1 d . . .
H21 H 0.8405 0.3466 0.4723 0.023 Uiso 1 1 calc R . .
C22 C 0.8201(3) 0.1723(2) 0.4035(2) 0.0215(6) Uani 1 1 d . . .
H22 H 0.8321 0.1207 0.3422 0.026 Uiso 1 1 calc R . .
C23 C 0.7720(3) 0.1093(2) 0.4866(2) 0.0213(6) Uani 1 1 d . . .
C24 C 0.7337(3) -0.0208(3) 0.4661(2) 0.0279(6) Uani 1 1 d . . .
H24 H 0.7432 -0.0676 0.4011 0.033 Uiso 1 1 calc R . .
C25 C 0.6817(3) -0.0832(3) 0.5393(2) 0.0307(7) Uani 1 1 d . . .
H25 H 0.6563 -0.1702 0.5229 0.037 Uiso 1 1 calc R . .
C26 C 0.6680(3) -0.0148(3) 0.6366(2) 0.0288(6) Uani 1 1 d . . .
C27 C 0.7056(3) 0.1159(3) 0.6588(2) 0.0305(7) Uani 1 1 d . . .
H27 H 0.6959 0.1625 0.7237 0.037 Uiso 1 1 calc R . .
C28 C 0.7568(3) 0.1762(3) 0.5859(2) 0.0260(6) Uani 1 1 d . . .
H28 H 0.7819 0.2632 0.6027 0.031 Uiso 1 1 calc R . .
C29 C 0.5751(4) -0.1941(3) 0.6963(3) 0.0517(10) Uani 1 1 d . . .
H29A H 0.4995 -0.2133 0.6175 0.078 Uiso 1 1 calc R . .
H29B H 0.5402 -0.2159 0.7561 0.078 Uiso 1 1 calc R . .
H29C H 0.6550 -0.2420 0.7009 0.078 Uiso 1 1 calc R . .
N1 N 0.7213(2) 0.4002(2) 0.12659(17) 0.0198(5) Uani 1 1 d . . .
O1 O 0.75289(18) 0.58679(17) 0.43405(14) 0.0224(4) Uani 1 1 d . . .
O2 O 0.6202(2) -0.0630(2) 0.71727(19) 0.0440(6) Uani 1 1 d . . .
O3 O 1.00673(18) 0.45790(16) 0.37898(14) 0.0198(4) Uani 1 1 d . . .
H3A H 1.0673 0.4315 0.4375 0.030 Uiso 1 1 calc R . .
P1 P 0.68383(7) 0.55963(6) 0.29966(5) 0.01658(17) 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 0.0181 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'
N N 0.0311 0.0180 '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
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0(3) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 P1 117.67(19) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 P1 123.00(19) . . ?
C8 C7 H7 119.9 . . ?
C12 C7 H7 119.9 . . ?
C12 C7 C8 120.3(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.0(2) . . ?
C7 C12 P1 123.2(2) . . ?
C11 C12 P1 117.80(19) . . ?
C14 C13 P1 123.81(16) . . ?
N1 C13 C14 115.2(2) . . ?
N1 C13 P1 120.86(18) . . ?
C15 C14 C13 98.65(18) . . ?
C21 C14 C13 110.20(19) . . ?
C21 C14 C15 116.2(2) . . ?
O3 C14 C13 105.78(19) . . ?
O3 C14 C15 111.52(19) . . ?
O3 C14 C21 112.99(18) . . ?
C16 C15 C14 107.6(2) . . ?
C20 C15 C14 131.3(2) . . ?
C20 C15 C16 120.7(2) . . ?
C15 C16 N1 112.0(2) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 N1 126.2(2) . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.5(2) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 118.2(2) . . ?
C15 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C14 C21 H21 116.7 . . ?
C22 C21 C14 126.7(2) . . ?
C22 C21 H21 116.7 . . ?
C21 C22 H22 117.1 . . ?
C21 C22 C23 125.7(2) . . ?
C23 C22 H22 117.1 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 C28 117.0(2) . . ?
C28 C23 C22 122.5(2) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 119.3(2) . . ?
O2 C26 C25 126.1(3) . . ?
O2 C26 C27 114.6(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 H28 119.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
C13 N1 C16 106.5(2) . . ?
C26 O2 C29 117.0(3) . . ?
C14 O3 H3A 109.5 . . ?
C6 P1 C12 107.88(12) . . ?
C6 P1 C13 107.04(11) . . ?
C12 P1 C13 103.94(11) . . ?
O1 P1 C6 112.35(11) . . ?
O1 P1 C12 112.68(11) . . ?
O1 P1 C13 112.43(11) . . ?
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 H1 0.9300 . ?
C1 C2 1.389(4) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 P1 1.794(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(4) . ?
C7 C12 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(4) . ?
C12 P1 1.795(3) . ?
C13 C14 1.543(3) . ?
C13 N1 1.285(3) . ?
C13 P1 1.829(2) . ?
C14 C15 1.522(3) . ?
C14 C21 1.507(3) . ?
C14 O3 1.420(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.378(4) . ?
C16 C17 1.385(3) . ?
C16 N1 1.438(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.321(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.471(3) . ?
C23 C24 1.391(4) . ?
C23 C28 1.402(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C26 C27 1.397(4) . ?
C26 O2 1.371(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 O2 1.414(4) . ?
O1 P1 1.4933(17) . ?
O3 H3A 0.8200 . ?
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
C1 C2 C3 C4 1.5(5) . . . . ?
C1 C6 P1 C12 -110.8(2) . . . . ?
C1 C6 P1 C13 137.9(2) . . . . ?
C1 C6 P1 O1 14.0(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 P1 178.2(2) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 P1 -177.3(2) . . . . ?
C5 C6 P1 C12 67.7(2) . . . . ?
C5 C6 P1 C13 -43.7(2) . . . . ?
C5 C6 P1 O1 -167.6(2) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C7 C12 P1 C6 -4.5(3) . . . . ?
C7 C12 P1 C13 108.9(2) . . . . ?
C7 C12 P1 O1 -129.1(2) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
C8 C7 C12 P1 177.6(2) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C10 C11 C12 P1 -177.4(2) . . . . ?
C11 C12 P1 C6 173.81(19) . . . . ?
C11 C12 P1 C13 -72.8(2) . . . . ?
C11 C12 P1 O1 49.2(2) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C13 C14 C15 C16 1.7(2) . . . . ?
C13 C14 C15 C20 174.0(3) . . . . ?
C13 C14 C21 C22 107.0(3) . . . . ?
C14 C13 N1 C16 -1.4(3) . . . . ?
C14 C13 P1 C6 -125.10(19) . . . . ?
C14 C13 P1 C12 120.9(2) . . . . ?
C14 C13 P1 O1 -1.3(2) . . . . ?
C14 C15 C16 C17 173.2(2) . . . . ?
C14 C15 C16 N1 -2.7(3) . . . . ?
C14 C15 C20 C19 -170.5(2) . . . . ?
C14 C21 C22 C23 -176.7(2) . . . . ?
C15 C14 C21 C22 -4.2(4) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 N1 C13 2.6(3) . . . . ?
C16 C15 C20 C19 0.9(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C16 N1 C13 -173.0(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -0.7(4) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C20 C15 C16 N1 -176.0(2) . . . . ?
C21 C14 C15 C16 119.4(2) . . . . ?
C21 C14 C15 C20 -68.3(3) . . . . ?
C21 C22 C23 C24 174.2(3) . . . . ?
C21 C22 C23 C28 -3.2(4) . . . . ?
C22 C23 C24 C25 -177.2(2) . . . . ?
C22 C23 C28 C27 177.1(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C23 C28 C27 -0.4(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C24 C25 C26 O2 -179.2(3) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C25 C26 O2 C29 -2.8(4) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
C27 C26 O2 C29 177.5(3) . . . . ?
C28 C23 C24 C25 0.4(4) . . . . ?
N1 C13 C14 C15 -0.1(3) . . . . ?
N1 C13 C14 C21 -122.3(2) . . . . ?
N1 C13 C14 O3 115.2(2) . . . . ?
N1 C13 P1 C6 59.1(2) . . . . ?
N1 C13 P1 C12 -55.0(2) . . . . ?
N1 C13 P1 O1 -177.11(19) . . . . ?
N1 C16 C17 C18 174.3(2) . . . . ?
O2 C26 C27 C28 179.2(3) . . . . ?
O3 C14 C15 C16 -109.1(2) . . . . ?
O3 C14 C15 C20 63.2(3) . . . . ?
O3 C14 C21 C22 -135.0(3) . . . . ?
P1 C13 C14 C15 -176.19(17) . . . . ?
P1 C13 C14 C21 61.6(3) . . . . ?
P1 C13 C14 O3 -60.8(2) . . . . ?
P1 C13 N1 C16 174.76(17) . . . . ?
