#------------------------------------------------------------------------------
#$Date: 2021-05-26 04:14:08 +0300 (Wed, 26 May 2021) $
#$Revision: 265490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562851.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_1562851
loop_
_publ_author_name
'Race, James'
'Burnage, Arron'
'Boyd, Timothy M.'
'Heyam, Alex'
'Martinez-Martinez, Antonio J.'
'Macgregor, Stuart Alan'
'Weller, Andrew S.'
_publ_section_title
;
 Ortho-aryl substituted DPEphos ligands: Rhodium Complexes Featuring C--H
 Anagostic Interactions and B--H Agostic Bonds.
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01430G
_journal_year                    2021
_chemical_formula_moiety         'C48 H52 O P2'
_chemical_formula_sum            'C48 H52 O P2'
_chemical_formula_weight         706.83
_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
_audit_creation_date             2020-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-02-21 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                105.445(5)
_cell_angle_beta                 99.637(4)
_cell_angle_gamma                99.462(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3692(5)
_cell_length_b                   13.6847(9)
_cell_length_c                   18.8298(8)
_cell_measurement_reflns_used    2069
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      60.5420
_cell_measurement_theta_min      4.8240
_cell_volume                     1999.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  64.00   1.00    5.00    --   33.92 -77.00-120.00   80
  2  ω     -5.00  54.00   1.00    5.00    --   33.92 -57.00  90.00   59
  3  ω     20.00  81.00   1.00    5.00    --   33.92  57.00  90.00   61
  4  ω    -31.00  -4.00   1.00    5.00    --   33.92 -57.00 -30.00   27
  5  ω     14.00  99.00   1.00    5.00    --   33.92  57.00  30.00   85
  6  ω     21.00  81.00   1.00    5.00    --   33.92  37.00-120.00   60
  7  ω     52.00  88.00   1.00    5.00    --   33.92  57.00 -60.00   36
  8  ω    118.00 144.00   1.00   25.00    --   87.85 111.00-180.00   26
  9  ω     46.00 111.00   1.00   25.00    --   87.85 -45.00  90.00   65
 10  ω     24.00 105.00   1.00   25.00    --   87.85 -77.00-150.00   81
 11  ω     19.00  45.00   1.00   25.00    --   87.85 -45.00  90.00   26
 12  ω     58.00  96.00   1.00   25.00    --   87.85-111.00   0.00   38
 13  ω    108.00 144.00   1.00   25.00    --   87.85 178.00 -60.00   36
 14  ω    103.00 152.00   1.00   25.00    --   87.85  77.00-180.00   49
 15  ω     73.00 109.00   1.00   25.00    --   87.85  61.00-120.00   36
 16  ω     18.00 104.00   1.00   25.00    --   87.85 -45.00-120.00   86
 17  ω     20.00  98.00   1.00   25.00    --   87.85 -61.00  60.00   78
 18  ω     81.00 106.00   1.00   25.00    --   87.85-111.00-120.00   25
 19  ω     16.00 106.00   1.00   25.00    --   87.85 -94.00  30.00   90
 20  ω    121.00 147.00   1.00   25.00    --   87.85  77.00-120.00   26
 21  ω     15.00 161.00   1.00   25.00    --   87.85   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11012
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        61.202
_diffrn_reflns_theta_max         61.202
_diffrn_reflns_theta_min         4.821
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.174
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0537
_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)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4278
_reflns_number_total             6053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01430g3.cif
_cod_data_source_block           1-iPr
_cod_database_code               1562851
_publcif_datablock.id            {d5a2c1de-7e0f-49c0-8c38-2cae73463b16}
_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.
;
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.789
_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
2.a Ternary CH refined with riding coordinates:
 C37(H37), C43(H43), C46(H46), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C23(H23), C14(H14), C20(H20), C8(H8), C22(H22), C16(H16),
 C15(H15), C1(H1), C26(H26), C27(H27), C4(H4), C2(H2), C11(H11), C9(H9),
 C29(H29), C3(H3), C10(H10), C32(H32), C28(H28), C35(H35), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C47(H47A,H47B,H47C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C42(H42A,
 H42B,H42C)
;
_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
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.37723(10) 0.64304(6) 0.81643(4) 0.0272(2) Uani 1 1 d . . . . .
P2 P 0.34841(10) 0.90005(6) 0.70132(4) 0.0274(2) Uani 1 1 d . . . . .
O1 O 0.3711(2) 0.85788(15) 0.84561(11) 0.0253(5) Uani 1 1 d . . . . .
C18 C 0.5361(4) 0.8506(2) 0.85755(16) 0.0236(7) Uani 1 1 d . . . . .
C19 C 0.3353(3) 0.9550(2) 0.85162(17) 0.0240(7) Uani 1 1 d . . . . .
C24 C 0.3132(3) 0.9877(2) 0.78716(16) 0.0228(6) Uani 1 1 d . . . . .
C13 C 0.5607(4) 0.7499(2) 0.85114(16) 0.0247(7) Uani 1 1 d . . . . .
C17 C 0.6675(4) 0.9347(2) 0.87477(16) 0.0267(7) Uani 1 1 d . . . . .
H17 H 0.647933 1.000797 0.879414 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2640(4) 1.1060(3) 0.92507(18) 0.0307(7) Uani 1 1 d . . . . .
H21 H 0.245669 1.144940 0.970420 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2694(4) 1.0824(2) 0.79404(18) 0.0289(7) Uani 1 1 d . . . . .
H23 H 0.255704 1.106960 0.752341 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7239(4) 0.7381(3) 0.86149(17) 0.0286(7) Uani 1 1 d . . . . .
H14 H 0.744149 0.672133 0.856965 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3098(4) 1.0122(2) 0.91998(17) 0.0274(7) Uani 1 1 d . . . . .
H20 H 0.323244 0.987814 0.961740 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5199(4) 1.0442(3) 0.64322(18) 0.0315(7) Uani 1 1 d . . . . .
C8 C 0.5376(4) 0.5342(3) 0.90359(19) 0.0306(7) Uani 1 1 d . . . . .
H8 H 0.553393 0.594757 0.943304 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2455(4) 1.1420(3) 0.86287(19) 0.0320(7) Uani 1 1 d . . . . .
H22 H 0.217105 1.205824 0.866717 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2647(4) 0.6627(2) 0.89380(18) 0.0288(7) Uani 1 1 d . . . . .
C31 C 0.1402(4) 0.8139(3) 0.66072(18) 0.0328(8) Uani 1 1 d . . . . .
C16 C 0.8290(4) 0.9201(3) 0.88511(18) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.918021 0.976411 0.896584 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4624(4) 0.5313(2) 0.83101(18) 0.0292(7) Uani 1 1 d . . . . .
C25 C 0.3623(4) 0.9876(3) 0.64186(17) 0.0304(7) Uani 1 1 d . . . . .
C15 C 0.8572(4) 0.8213(3) 0.87831(18) 0.0326(8) Uani 1 1 d . . . . .
H15 H 0.965124 0.811042 0.885011 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1194(4) 0.7305(3) 0.59452(19) 0.0358(8) Uani 1 1 d . . . . .
C1 C 0.3173(4) 0.7463(3) 0.95959(18) 0.0327(8) Uani 1 1 d . . . . .
H1 H 0.417910 0.792573 0.967541 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4355(4) 0.4400(3) 0.77098(19) 0.0339(8) Uani 1 1 d . . . . .
C37 C 0.0527(4) 0.4964(3) 0.8145(2) 0.0361(8) Uani 1 1 d . . . . .
H37 H 0.133141 0.498176 0.782323 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1146(4) 0.5919(3) 0.88360(19) 0.0315(7) Uani 1 1 d . . . . .
C26 C 0.2224(4) 0.9962(3) 0.59481(18) 0.0364(8) Uani 1 1 d . . . . .
H26 H 0.118716 0.958432 0.594031 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2338(5) 1.0596(3) 0.5493(2) 0.0424(9) Uani 1 1 d . . . . .
H27 H 0.138934 1.064999 0.518252 0.051 Uiso 1 1 calc R U . . .
C43 C 0.6774(4) 1.0420(3) 0.6954(2) 0.0391(8) Uani 1 1 d . . . . .
H43 H 0.655877 0.978036 0.709628 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2612(4) 0.7140(3) 0.5549(2) 0.0409(9) Uani 1 1 d . . . . .
H46 H 0.346466 0.778731 0.573539 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0236(4) 0.6083(3) 0.9388(2) 0.0373(8) Uani 1 1 d . . . . .
H4 H -0.074810 0.560765 0.932514 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2226(4) 0.7616(3) 1.01330(19) 0.0363(8) Uani 1 1 d . . . . .
H2 H 0.258897 0.818555 1.056611 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4871(4) 0.3544(3) 0.7869(2) 0.0406(9) Uani 1 1 d . . . . .
H11 H 0.469804 0.292934 0.747760 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5892(4) 0.4493(3) 0.9179(2) 0.0365(8) Uani 1 1 d . . . . .
H9 H 0.640894 0.452713 0.966544 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5273(4) 1.1075(3) 0.5963(2) 0.0406(9) Uani 1 1 d . . . . .
H29 H 0.629913 1.145822 0.596334 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0742(4) 0.6928(3) 1.0030(2) 0.0392(8) Uani 1 1 d . . . . .
H3 H 0.009324 0.703364 1.038696 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5626(4) 0.3586(3) 0.8586(2) 0.0401(9) Uani 1 1 d . . . . .
H10 H 0.596012 0.300476 0.867348 0.048 Uiso 1 1 calc R U . . .
C32 C 0.0091(4) 0.8219(3) 0.6966(2) 0.0427(9) Uani 1 1 d . . . . .
H32 H 0.022780 0.876294 0.740558 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3879(5) 1.1148(3) 0.5504(2) 0.0455(9) Uani 1 1 d . . . . .
H28 H 0.397096 1.157507 0.519569 0.055 Uiso 1 1 calc R U . . .
C44 C 0.7211(5) 1.1324(3) 0.7676(2) 0.0467(9) Uani 1 1 d . . . . .
H44A H 0.819296 1.127717 0.800039 0.070 Uiso 1 1 calc R U . . .
H44B H 0.630747 1.130087 0.792957 0.070 Uiso 1 1 calc R U . . .
H44C H 0.741049 1.196632 0.755621 0.070 Uiso 1 1 calc R U . . .
C35 C -0.0317(5) 0.6605(3) 0.5678(2) 0.0513(11) Uani 1 1 d . . . . .
H35 H -0.046182 0.605192 0.524279 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3567(4) 0.4299(3) 0.6896(2) 0.0412(9) Uani 1 1 d . . . . .
H40 H 0.311483 0.491688 0.689910 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2065(5) 0.6893(4) 0.4697(2) 0.0565(11) Uani 1 1 d . . . . .
H48A H 0.131819 0.622399 0.449225 0.085 Uiso 1 1 calc R U . . .
H48B H 0.302042 0.688812 0.447737 0.085 Uiso 1 1 calc R U . . .
H48C H 0.151104 0.741279 0.458359 0.085 Uiso 1 1 calc R U . . .
C33 C -0.1420(5) 0.7509(3) 0.6684(2) 0.0555(11) Uani 1 1 d . . . . .
H33 H -0.228777 0.758020 0.693084 0.067 Uiso 1 1 calc R U . . .
C39 C -0.1144(5) 0.4956(3) 0.7681(2) 0.0493(10) Uani 1 1 d . . . . .
H39A H -0.195473 0.496067 0.798693 0.074 Uiso 1 1 calc R U . . .
H39B H -0.147953 0.434146 0.725290 0.074 Uiso 1 1 calc R U . . .
H39C H -0.105592 0.555968 0.751047 0.074 Uiso 1 1 calc R U . . .
C38 C 0.0490(5) 0.3975(3) 0.8382(3) 0.0519(10) Uani 1 1 d . . . . .
H38A H 0.155096 0.401748 0.869079 0.078 Uiso 1 1 calc R U . . .
H38B H 0.025071 0.338271 0.793994 0.078 Uiso 1 1 calc R U . . .
H38C H -0.035451 0.390446 0.866417 0.078 Uiso 1 1 calc R U . . .
C47 C 0.3384(6) 0.6296(4) 0.5749(3) 0.0615(12) Uani 1 1 d . . . . .
H47A H 0.378088 0.648676 0.628662 0.092 Uiso 1 1 calc R U . . .
H47B H 0.429470 0.621043 0.550599 0.092 Uiso 1 1 calc R U . . .
H47C H 0.256566 0.565407 0.558123 0.092 Uiso 1 1 calc R U . . .
C34 C -0.1627(5) 0.6697(4) 0.6036(2) 0.0617(13) Uani 1 1 d . . . . .
H34 H -0.263488 0.621642 0.584017 0.074 Uiso 1 1 calc R U . . .
C41 C 0.2141(5) 0.3350(3) 0.6543(2) 0.0584(11) Uani 1 1 d . . . . .
H41A H 0.166761 0.332660 0.603622 0.088 Uiso 1 1 calc R U . . .
H41B H 0.130680 0.339135 0.683611 0.088 Uiso 1 1 calc R U . . .
H41C H 0.255148 0.273211 0.653352 0.088 Uiso 1 1 calc R U . . .
C45 C 0.8264(5) 1.0403(4) 0.6591(3) 0.0671(13) Uani 1 1 d . . . . .
H45A H 0.852261 1.102776 0.645313 0.101 Uiso 1 1 calc R U . . .
H45B H 0.800905 0.981158 0.614782 0.101 Uiso 1 1 calc R U . . .
H45C H 0.920124 1.035918 0.694352 0.101 Uiso 1 1 calc R U . . .
C42 C 0.4867(5) 0.4277(4) 0.6425(2) 0.0557(11) Uani 1 1 d . . . . .
H42A H 0.539244 0.370870 0.644543 0.084 Uiso 1 1 calc R U . . .
H42B H 0.568631 0.491828 0.662024 0.084 Uiso 1 1 calc R U . . .
H42C H 0.434769 0.418902 0.591057 0.084 Uiso 1 1 calc R U . . .
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
C13 P1 C6 104.17(14) . . ?
C13 P1 C7 102.55(14) . . ?
C6 P1 C7 98.53(14) . . ?
C24 P2 C31 101.28(14) . . ?
C24 P2 C25 100.45(14) . . ?
C31 P2 C25 103.78(15) . . ?
C18 O1 C19 118.5(2) . . ?
O1 C18 C13 114.6(3) . . ?
C17 C18 O1 123.5(3) . . ?
C17 C18 C13 121.9(3) . . ?
O1 C19 C24 118.8(3) . . ?
C20 C19 O1 118.7(3) . . ?
C20 C19 C24 122.3(3) . . ?
C19 C24 P2 116.0(2) . . ?
C23 C24 P2 126.5(2) . . ?
C23 C24 C19 117.5(3) . . ?
C18 C13 P1 117.5(2) . . ?
C14 C13 P1 124.9(2) . . ?
C14 C13 C18 116.9(3) . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C25 C30 C43 122.8(3) . . ?
C29 C30 C25 117.5(3) . . ?
C29 C30 C43 119.7(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C7 121.5(3) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C1 C6 P1 123.3(2) . . ?
C1 C6 C5 118.7(3) . . ?
C5 C6 P1 117.9(2) . . ?
C36 C31 P2 118.2(2) . . ?
C32 C31 P2 122.5(3) . . ?
C32 C31 C36 118.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C8 C7 P1 119.7(2) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 P1 120.2(3) . . ?
C30 C25 P2 118.6(3) . . ?
C26 C25 P2 121.6(2) . . ?
C26 C25 C30 119.8(3) . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C31 C36 C46 121.6(3) . . ?
C35 C36 C31 118.4(3) . . ?
C35 C36 C46 120.0(3) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 C6 121.1(3) . . ?
C2 C1 H1 119.5 . . ?
C7 C12 C40 123.6(3) . . ?
C11 C12 C7 117.8(3) . . ?
C11 C12 C40 118.6(3) . . ?
C5 C37 H37 107.4 . . ?
C5 C37 C38 110.1(3) . . ?
C39 C37 H37 107.4 . . ?
C39 C37 C5 112.6(3) . . ?
C39 C37 C38 111.6(3) . . ?
C38 C37 H37 107.4 . . ?
C6 C5 C37 121.7(3) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C37 119.3(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C30 C43 H43 107.3 . . ?
C30 C43 C44 111.5(3) . . ?
C30 C43 C45 113.8(3) . . ?
C44 C43 H43 107.3 . . ?
C44 C43 C45 109.3(3) . . ?
C45 C43 H43 107.3 . . ?
C36 C46 H46 107.8 . . ?
C48 C46 C36 112.3(3) . . ?
C48 C46 H46 107.8 . . ?
C47 C46 C36 110.2(3) . . ?
C47 C46 H46 107.8 . . ?
C47 C46 C48 110.9(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4 119.0 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C30 C29 H29 119.1 . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C35 H35 118.9 . . ?
C36 C35 C34 122.2(4) . . ?
C34 C35 H35 118.9 . . ?
C12 C40 H40 107.8 . . ?
C41 C40 C12 112.4(3) . . ?
C41 C40 H40 107.8 . . ?
C42 C40 C12 110.3(3) . . ?
C42 C40 H40 107.8 . . ?
C42 C40 C41 110.6(3) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
P1 C13 1.827(3) . ?
P1 C6 1.848(3) . ?
P1 C7 1.854(3) . ?
P2 C24 1.839(3) . ?
P2 C31 1.846(3) . ?
P2 C25 1.848(3) . ?
O1 C18 1.386(4) . ?
O1 C19 1.390(4) . ?
C18 C13 1.403(4) . ?
C18 C17 1.380(4) . ?
C19 C24 1.396(4) . ?
C19 C20 1.388(4) . ?
C24 C23 1.383(4) . ?
C13 C14 1.389(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(5) . ?
C21 C22 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.401(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(5) . ?
C20 H20 0.9300 . ?
C30 C25 1.408(4) . ?
C30 C43 1.516(5) . ?
C30 C29 1.393(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.393(5) . ?
C8 C9 1.379(5) . ?
C22 H22 0.9300 . ?
C6 C1 1.390(5) . ?
C6 C5 1.405(4) . ?
C31 C36 1.411(5) . ?
C31 C32 1.386(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.386(5) . ?
C7 C12 1.399(5) . ?
C25 C26 1.387(5) . ?
C15 H15 0.9300 . ?
C36 C46 1.520(5) . ?
C36 C35 1.380(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(5) . ?
C12 C11 1.400(5) . ?
C12 C40 1.523(5) . ?
C37 H37 0.9800 . ?
C37 C5 1.522(5) . ?
C37 C39 1.517(5) . ?
C37 C38 1.531(5) . ?
C5 C4 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(5) . ?
C43 H43 0.9800 . ?
C43 C44 1.517(5) . ?
C43 C45 1.519(5) . ?
C46 H46 0.9800 . ?
C46 C48 1.520(5) . ?
C46 C47 1.513(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.366(6) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.386(5) . ?
C28 H28 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C34 1.385(6) . ?
C40 H40 0.9800 . ?
C40 C41 1.523(6) . ?
C40 C42 1.514(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.378(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C34 H34 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C13 C14 C15 171.2(2) . . . . ?
P1 C6 C1 C2 175.2(3) . . . . ?
P1 C6 C5 C37 5.3(4) . . . . ?
P1 C6 C5 C4 -176.5(3) . . . . ?
P1 C7 C12 C11 -173.4(2) . . . . ?
P1 C7 C12 C40 7.9(4) . . . . ?
P2 C24 C23 C22 179.8(2) . . . . ?
P2 C31 C36 C46 -2.8(5) . . . . ?
P2 C31 C36 C35 174.3(3) . . . . ?
P2 C31 C32 C33 -174.4(3) . . . . ?
P2 C25 C26 C27 -178.4(3) . . . . ?
O1 C18 C13 P1 7.9(3) . . . . ?
O1 C18 C13 C14 179.1(2) . . . . ?
O1 C18 C17 C16 -179.4(3) . . . . ?
O1 C19 C24 P2 -4.0(3) . . . . ?
O1 C19 C24 C23 176.8(2) . . . . ?
O1 C19 C20 C21 -176.0(3) . . . . ?
C18 O1 C19 C24 90.2(3) . . . . ?
C18 O1 C19 C20 -94.9(3) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
C18 C17 C16 C15 -0.2(5) . . . . ?
C19 O1 C18 C13 179.3(2) . . . . ?
C19 O1 C18 C17 -0.4(4) . . . . ?
C19 C24 C23 C22 -1.1(4) . . . . ?
C24 P2 C31 C36 -176.7(3) . . . . ?
C24 P2 C31 C32 -3.1(3) . . . . ?
C24 P2 C25 C30 92.9(3) . . . . ?
C24 P2 C25 C26 -88.9(3) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C24 C23 C22 C21 -0.6(5) . . . . ?
C13 P1 C6 C1 2.6(3) . . . . ?
C13 P1 C6 C5 179.5(2) . . . . ?
C13 P1 C7 C8 60.3(3) . . . . ?
C13 P1 C7 C12 -126.7(2) . . . . ?
C13 C18 C17 C16 0.9(4) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C17 C18 C13 P1 -172.4(2) . . . . ?
C17 C18 C13 C14 -1.2(4) . . . . ?
C17 C16 C15 C14 -0.2(5) . . . . ?
C20 C19 C24 P2 -178.7(2) . . . . ?
C20 C19 C24 C23 2.1(4) . . . . ?
C20 C21 C22 C23 1.4(5) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C30 C29 C28 C27 0.3(6) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C7 C12 C40 -179.1(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C22 C21 C20 C19 -0.5(4) . . . . ?
C6 P1 C13 C18 -69.5(2) . . . . ?
C6 P1 C13 C14 120.2(3) . . . . ?
C6 P1 C7 C8 -46.4(3) . . . . ?
C6 P1 C7 C12 126.7(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C6 C5 C4 C3 1.1(5) . . . . ?
C31 P2 C24 C19 88.1(2) . . . . ?
C31 P2 C24 C23 -92.8(3) . . . . ?
C31 P2 C25 C30 -162.6(2) . . . . ?
C31 P2 C25 C26 15.5(3) . . . . ?
C31 C36 C46 C48 -135.3(4) . . . . ?
C31 C36 C46 C47 100.6(4) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C7 P1 C13 C18 -171.8(2) . . . . ?
C7 P1 C13 C14 17.9(3) . . . . ?
C7 P1 C6 C1 107.9(3) . . . . ?
C7 P1 C6 C5 -75.1(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C7 C12 C11 C10 -0.3(5) . . . . ?
C7 C12 C40 C41 -129.2(3) . . . . ?
C7 C12 C40 C42 106.8(4) . . . . ?
C25 P2 C24 C19 -165.4(2) . . . . ?
C25 P2 C24 C23 13.7(3) . . . . ?
C25 P2 C31 C36 79.5(3) . . . . ?
C25 P2 C31 C32 -106.9(3) . . . . ?
C25 C30 C43 C44 -95.0(4) . . . . ?
C25 C30 C43 C45 140.7(4) . . . . ?
C25 C30 C29 C28 -0.2(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C36 C31 C32 C33 -0.8(6) . . . . ?
C36 C35 C34 C33 -0.5(7) . . . . ?
C1 C6 C5 C37 -177.6(3) . . . . ?
C1 C6 C5 C4 0.7(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C12 C11 C10 C9 0.3(5) . . . . ?
C37 C5 C4 C3 179.4(3) . . . . ?
C5 C6 C1 C2 -1.7(5) . . . . ?
C5 C4 C3 C2 -1.9(5) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C43 C30 C25 P2 -4.3(4) . . . . ?
C43 C30 C25 C26 177.5(3) . . . . ?
C43 C30 C29 C28 -177.6(3) . . . . ?
C46 C36 C35 C34 177.4(4) . . . . ?
C11 C12 C40 C41 52.0(4) . . . . ?
C11 C12 C40 C42 -71.9(4) . . . . ?
C9 C8 C7 P1 174.1(2) . . . . ?
C9 C8 C7 C12 1.0(5) . . . . ?
C29 C30 C25 P2 178.3(2) . . . . ?
C29 C30 C25 C26 0.2(5) . . . . ?
C29 C30 C43 C44 82.3(4) . . . . ?
C29 C30 C43 C45 -42.0(5) . . . . ?
C32 C31 C36 C46 -176.7(3) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C35 C36 C46 C48 47.7(5) . . . . ?
C35 C36 C46 C47 -76.5(5) . . . . ?
C40 C12 C11 C10 178.5(3) . . . . ?
C39 C37 C5 C6 -119.6(4) . . . . ?
C39 C37 C5 C4 62.2(4) . . . . ?
C38 C37 C5 C6 115.1(3) . . . . ?
C38 C37 C5 C4 -63.1(4) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
