#------------------------------------------------------------------------------
#$Date: 2025-09-30 01:33:39 +0300 (Tue, 30 Sep 2025) $
#$Revision: 302279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/58/1575881.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_1575881
loop_
_publ_author_name
'Senn, Sebastian'
'Mörsdorf, Jean-Marc'
'Bertrams, Maria-Sophie'
'Kerzig, Christoph'
'Ballmann, Joachim'
_publ_section_title
;
 π-Extended Diphosphonium-Bridged Ladder Stilbenes: Water-Soluble
 Fluorophores with up to Eight Annulated Rings
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC03752B
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H40 P2'
_chemical_formula_sum            'C34 H40 P2'
_chemical_formula_weight         510.60
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.871(2)
_cell_angle_beta                 90.048(2)
_cell_angle_gamma                100.228(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8371(2)
_cell_length_b                   11.6905(2)
_cell_length_c                   12.3737(3)
_cell_measurement_reflns_used    16060
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.9750
_cell_measurement_theta_min      3.7200
_cell_volume                     1481.90(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  64.00   1.00    2.00    --    0.00  77.00-180.00   45
  2  ω     18.00  71.00   1.00    2.00    --    0.00  77.00   0.00   53
  3  ω    -31.00  14.00   1.00    2.00    --    0.00  77.00   0.00   45
  4  ω    -31.00  17.00   1.00    2.00    --    0.00  77.00-180.00   48
  5  ω    -18.00  54.00   1.00    2.00    --    0.00  57.00 120.00   72
  6  ω    -32.00  -7.00   1.00    2.00    --   22.00 123.00 178.84   25
  7  ω    -23.00   2.00   1.00    2.00    --   26.00 115.00 -56.72   25
  8  ω      3.00  28.00   1.00    7.00    --   42.00  91.00  21.71   25
  9  ω      3.00  28.00   1.00    7.00    --   42.00  91.00-102.47   25
 10  ω      2.00  27.00   1.00    7.00    --   42.00  92.00 122.95   25
 11  ω     12.00  37.00   1.00    7.00    --   46.00  81.00-170.58   25
 12  ω     11.00  36.00   1.00    7.00    --   46.00  83.00  71.56   25
 13  ω     14.00  45.00   1.00    7.00    --   46.00  82.00 -49.60   31
 14  ω     70.00 121.00   1.00    7.00    --   50.00  76.00  86.23   51
 15  ω     16.00  41.00   1.00    7.00    --   50.00  82.00  17.57   25
 16  ω     16.00  41.00   1.00    7.00    --   50.00  82.00 -93.57   25
 17  ω     22.00  49.00   1.00    7.00    --   50.00  76.00  86.23   27
 18  ω     28.00  55.00   1.00    7.00    --   54.48  77.00-180.00   27
 19  ω     24.00  49.00   1.00    7.00    --   54.48  77.00 -30.00   25
 20  ω     24.00  85.00   1.00    7.00    --   54.48-125.00-120.00   61
 21  ω     24.00  72.00   1.00    7.00    --   54.48-125.00-180.00   48
 22  ω     27.00  54.00   1.00    7.00    --   54.48  77.00 -60.00   27
 23  ω     29.00  56.00   1.00    7.00    --   54.48  77.00 120.00   27
 24  ω     24.00  49.00   1.00    7.00    --   54.48  77.00 -90.00   25
 25  ω     23.00  50.00   1.00    7.00    --   54.48  77.00 150.00   27
 26  ω     29.00  56.00   1.00    7.00    --   54.48  77.00  30.00   27
 27  ω     24.00  51.00   1.00    7.00    --   54.48  77.00  60.00   27
 28  ω      1.00  97.00   1.00    7.00    --   54.48 -99.00 -30.00   96
 29  ω     29.00  56.00   1.00    7.00    --   58.00  77.00 160.06   27
 30  ω     27.00  52.00   1.00    7.00    --   58.00  77.00   0.59   25
 31  ω     35.00  62.00   1.00    7.00    --   58.00  73.00 -92.92   27
 32  ω    102.00 129.00   1.00    7.00    --   58.00  77.00   0.59   27
 33  ω     95.00 122.00   1.00    7.00    --   58.00  77.00-138.88   27
 34  ω     26.00  52.00   1.00    7.00    --   58.00  77.00-138.88   26
 35  ω     28.00  55.00   1.00    7.00    --   58.00  74.00 -18.88   27
 36  ω     89.00 131.00   1.00    7.00    --   62.00  77.00 -65.25   42
 37  ω     30.00  62.00   1.00    7.00    --   62.00  77.00 -65.25   32
 38  ω     31.00  58.00   1.00    7.00    --   62.00  77.00  67.66   27
 39  ω     31.00  58.00   1.00    7.00    --   62.00  75.00 106.37   27
 40  ω     30.00  58.00   1.00    7.00    --   62.00  77.00  33.95   28
 41  ω     34.00  67.00   1.00    7.00    --   62.00  71.00 -97.78   33
 42  ω     35.00  66.00   1.00    7.00    --   66.00  76.00 -36.71   31
 43  ω     36.00  61.00   1.00    7.00    --   66.00  75.00  41.59   25
 44  ω     38.00  65.00   1.00    7.00    --   66.00  73.00 -72.82   27
 45  ω     39.00 103.00   1.00    7.00    --   66.00  72.00  16.99   64
 46  ω     40.00  65.00   1.00    7.00    --   66.00  75.00 -24.55   25
 47  ω     47.00 130.00   1.00    7.00    --   70.00  64.00 179.14   83
 48  ω     41.00  71.00   1.00    7.00    --   70.00  76.00-129.17   30
 49  ω     39.00  66.00   1.00    7.00    --   70.00  75.00-158.14   27
 50  ω     41.00  68.00   1.00    7.00    --   70.00  77.00  45.11   27
 51  ω     39.00  66.00   1.00    7.00    --   70.00  77.00 121.44   27
 52  ω    111.00 136.00   1.00    7.00    --   70.00  76.00-129.17   25
 53  ω     43.00  70.00   1.00    7.00    --   70.00  71.00   7.75   27
 54  ω     98.00 136.00   1.00    7.00    --   74.00  70.00-109.82   38
 55  ω     53.00  89.00   1.00    7.00    --   74.00  70.00-109.82   36
 56  ω     93.00 139.00   1.00    7.00    --   74.00  66.00 -73.30   46
 57  ω     55.00  85.00   1.00    7.00    --   74.00  66.00 -73.30   30
 58  ω     83.00 145.00   1.00    7.00    --   74.00  75.00  17.98   62
 59  ω     46.00  78.00   1.00    7.00    --   74.00  75.00  17.98   32
 60  ω     51.00  85.00   1.00    7.00    --   74.00  64.00 -79.01   34
 61  ω     48.00  77.00   1.00    7.00    --   78.00  77.00 137.10   29
 62  ω     57.00  84.00   1.00    7.00    --   78.00  73.00 116.89   27
 63  ω     55.00  81.00   1.00    7.00    --   78.00  62.00  45.25   26
 64  ω     53.00  80.00   1.00    7.00    --   78.00  72.00  77.91   27
 65  ω     51.00  78.00   1.00    7.00    --   78.00  70.00 110.12   27
 66  ω     75.00 102.00   1.00   16.00    --   82.00  68.00 102.61   27
 67  ω     61.00  88.00   1.00   16.00    --   82.00  55.00-171.56   27
 68  ω    124.00 152.00   1.00   16.00    --   82.00  77.00  49.83   28
 69  ω     50.00  76.00   1.00   16.00    --   82.00  77.00  49.83   26
 70  ω     51.00  77.00   1.00   16.00    --   82.00  75.00 -69.65   26
 71  ω     64.00 131.00   1.00   16.00    --   86.00  55.00 -68.16   67
 72  ω    105.00 153.00   1.00   16.00    --   86.00  66.00-172.54   48
 73  ω     60.00  91.00   1.00   16.00    --   86.00  66.00-172.54   31
 74  ω    117.00 144.00   1.00   16.00    --   86.00  77.00-132.53   27
 75  ω     54.00  94.00   1.00   16.00    --   86.00  77.00-132.53   40
 76  ω     80.00 156.00   1.00   16.00    --   86.00  76.00 130.16   76
 77  ω     65.00  94.00   1.00   16.00    --   86.00  61.00-153.21   29
 78  ω     55.00 144.00   1.00   16.00    --   86.00  77.00 -43.59   89
 79  ω     66.00  93.00   1.00   16.00    --   90.00  62.00-141.74   27
 80  ω     62.00  90.00   1.00   16.00    --   90.00  70.00 124.76   28
 81  ω     65.00  90.00   1.00   16.00    --   90.00  41.00  29.99   25
 82  ω    128.00 164.00   1.00   16.00    --   94.00  55.00-156.12   36
 83  ω     72.00  98.00   1.00   16.00    --   94.00  55.00-156.12   26
 84  ω     72.00  98.00   1.00   16.00    --   98.00  66.00  66.67   26
 85  ω     80.00 160.00   1.00   16.00    --  102.00  54.00 103.43   80
 86  ω     37.00  76.00   1.00   16.00    --  108.96 -92.00  30.00   39
 87  ω     36.00 109.00   1.00   16.00    --  108.96 -92.00-120.00   73
 88  ω     81.00 108.00   1.00   16.00    --  108.96  71.00 -67.03   27
 89  ω     82.00 116.00   1.00   16.00    --  108.96  38.00  60.00   34
 90  ω     85.00 165.00   1.00   16.00    --  108.96  64.00 150.00   80
 91  ω     85.00 113.00   1.00   16.00    --  108.96  64.00  90.00   28
 92  ω     88.00 169.00   1.00   16.00    --  108.96  64.00  60.00   81
 93  ω     84.00 172.00   1.00   16.00    --  108.96  64.00 -90.00   88
 94  ω     88.00 172.00   1.00   16.00    --  108.96  64.00-180.00   84
 95  ω     80.00 115.00   1.00   16.00    --  108.96  77.00   0.00   35
 96  ω     41.00 132.00   1.00   16.00    --  108.96 -64.00  30.00   91
 97  ω     85.00 161.00   1.00   16.00    --  108.96  64.00 120.00   76
 98  ω     65.00 111.00   1.00   16.00    --  108.96-111.00   0.00   46
 99  ω     85.00 112.00   1.00   16.00    --  108.96  64.00 -30.00   27
100  ω    136.00 176.00   1.00   16.00    --  108.96  64.00-150.00   40
101  ω     86.00 134.00   1.00   16.00    --  108.96  64.00-150.00   48
102  ω    119.00 144.00   1.00   16.00    --  108.96  77.00  90.00   25
103  ω     78.00 105.00   1.00   16.00    --  108.96  77.00  90.00   27
104  ω     77.00 103.00   1.00   16.00    --  108.96  77.00 150.00   26
105  ω     82.00 109.00   1.00   16.00    --  108.96  77.00-180.00   27
106  ω    117.00 158.00   1.00   16.00    --  108.96  77.00   0.00   41
107  ω     78.00 166.00   1.00   16.00    --  108.96  77.00 -60.00   88
108  ω     77.00 104.00   1.00   16.00    --  108.96  77.00-120.00   27
109  ω     85.00 112.00   1.00   16.00    --  108.96  64.00   0.00   27
110  ω     78.00 103.00   1.00   16.00    --  108.96  77.00 120.00   25
111  ω     77.00 103.00   1.00   16.00    --  108.96  77.00  60.00   26
112  ω    113.00 170.00   1.00   16.00    --  108.96  77.00  30.00   57
113  ω     77.00 104.00   1.00   16.00    --  108.96  77.00  30.00   27
114  ω     47.00 109.00   1.00   16.00    --  108.96-111.00-150.00   62
115  ω     77.00 104.00   1.00   16.00    --  108.96  77.00-150.00   27
116  ω     80.00 107.00   1.00   16.00    --  108.96  77.00 -90.00   27
117  ω     78.00 176.00   1.00   16.00    --  108.96  77.00 -30.00   98
118  ω     74.00 109.00   1.00   16.00    --  108.96-111.00  90.00   35
119  ω     85.00 174.00   1.00   16.00    --  108.96  64.00-120.00   89
120  ω     40.00 127.00   1.00   16.00    --  108.96 -50.00-120.00   87
121  ω     76.00 103.00   1.00   16.00    --  108.96 -92.00 120.00   27
;
_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      -0.0997575000
_diffrn_orient_matrix_UB_12      0.0654642000
_diffrn_orient_matrix_UB_13      0.0659003000
_diffrn_orient_matrix_UB_21      0.0901344000
_diffrn_orient_matrix_UB_22      0.1222478000
_diffrn_orient_matrix_UB_23      0.0186424000
_diffrn_orient_matrix_UB_31      -0.0533610000
_diffrn_orient_matrix_UB_32      0.0142606000
_diffrn_orient_matrix_UB_33      -0.1100419000
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31950
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.133
_diffrn_reflns_theta_min         3.719
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 4248 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0783P)²+0.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                9980
_reflns_number_total             10602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03752b3.cif
_cod_data_source_block           cmpd_3b_ba_ss9
_cod_database_code               1575881
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C34H40P2
_chemical_oxdiff_usercomment     ss228
_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   0.904
_shelx_estimated_absorpt_t_min   0.758
_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. Restrained distances
 P51-C73A \\sim P51-C73B
 with sigma of 0.02
 C73A-C75A \\sim C73B-C75B
 with sigma of 0.02
 C73A-C74A \\sim C73B-C74B
 with sigma of 0.02
 P51-C75A \\sim P51-C75B
 with sigma of 0.02
 P51-C74A \\sim P51-C74B
 with sigma of 0.02
 C75A-C74A \\sim C75B-C74B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C73A \\sim C73B \\sim C74B \\sim C74A \\sim C75A \\sim C75B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C73A) = Uanis(C73B)
4. Others
 Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C75B)=
 Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(1)
 Sof(C73A)=Sof(H73A)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C74A)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C82(H82), C26(H26), C79(H79), C23(H23), C32(H32), C76(H76),
 C73A(H73A), C73B(H73B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C53(H53), C8(H8), C59(H59), C58(H58), C9(H9), C67(H67), C64(H64),
 C65(H65), C15(H15), C20(H20), C55(H55), C54(H54), C14(H14), C68(H68), C56(H56),
  C4(H4), C17(H17), C70(H70), C69(H69), C6(H6), C18(H18), C5(H5), C19(H19)
5.c Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C34(H34A,H34B,H34C), C27(H27A,H27B,H27C), C81(H81A,H81B,
 H81C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C83(H83A,
 H83B,H83C), C78(H78A,H78B,H78C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C77(H77A,H77B,H77C), C80(H80A,H80B,H80C), C25(H25A,H25B,H25C), C75A(H75A,H75B,
 H75C), C74A(H74A,H74B,H74C), C74B(H74D,H74E,H74F), C75B(H75D,H75E,H75F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'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
P52 P 0.72398(8) 0.80813(8) 0.32352(8) 0.0305(2) Uani 1 1 d . . . . .
P2 P 0.25988(8) 0.81219(8) 0.83008(8) 0.0310(2) Uani 1 1 d . . . . .
P1 P 0.31793(9) 0.22638(8) 0.53849(8) 0.0319(2) Uani 1 1 d . . . . .
P51 P 0.82023(9) 0.24280(9) 0.21657(10) 0.0393(3) Uani 1 1 d D . . . .
C51 C 0.9155(3) 0.3227(3) 0.1242(3) 0.0288(8) Uani 1 1 d . . . . .
C63 C 0.5834(4) 0.5763(3) 0.1988(3) 0.0321(8) Uani 1 1 d . . . . .
C52 C 1.0221(3) 0.2739(3) 0.0764(3) 0.0303(8) Uani 1 1 d . . . . .
C22 C 0.1119(3) 0.7008(3) 0.7861(3) 0.0297(7) Uani 1 1 d . . . . .
C21 C -0.0017(4) 0.7491(4) 0.7948(3) 0.0340(8) Uani 1 1 d . . . . .
C2 C 0.5331(4) 0.2555(3) 0.6796(3) 0.0324(8) Uani 1 1 d . . . . .
C13 C 0.1043(4) 0.5765(3) 0.7504(3) 0.0318(8) Uani 1 1 d . . . . .
C60 C 0.8900(4) 0.4250(3) 0.0994(3) 0.0312(8) Uani 1 1 d . . . . .
C12 C 0.2132(4) 0.5202(3) 0.7434(3) 0.0322(8) Uani 1 1 d . . . . .
C11 C 0.2980(4) 0.4648(3) 0.7384(3) 0.0319(8) Uani 1 1 d . . . . .
C10 C 0.4041(4) 0.4084(3) 0.7455(3) 0.0329(8) Uani 1 1 d . . . . .
C62 C 0.6969(4) 0.5306(3) 0.1691(3) 0.0328(8) Uani 1 1 d . . . . .
C3 C 0.5645(4) 0.1521(4) 0.6010(4) 0.0362(9) Uani 1 1 d . . . . .
H3 H 0.511068 0.112658 0.535612 0.043 Uiso 1 1 calc R U . . .
C53 C 1.0575(4) 0.1699(3) 0.0968(4) 0.0369(9) Uani 1 1 d . . . . .
H53 H 1.009162 0.129579 0.144065 0.044 Uiso 1 1 calc R U . . .
C57 C 1.0982(3) 0.3304(3) 0.0043(3) 0.0320(8) Uani 1 1 d . . . . .
C29 C 0.3141(4) 0.7576(3) 0.9472(4) 0.0339(8) Uani 1 1 d . . . . .
H29 H 0.305578 0.667623 0.920486 0.041 Uiso 1 1 calc R U . . .
C1 C 0.4247(3) 0.3056(3) 0.6642(3) 0.0309(8) Uani 1 1 d . . . . .
C8 C 0.5903(4) 0.4155(4) 0.8563(4) 0.0422(9) Uani 1 1 d . . . . .
H8 H 0.644507 0.452442 0.921609 0.051 Uiso 1 1 calc R U . . .
C59 C 0.9673(4) 0.4821(3) 0.0298(3) 0.0354(8) Uani 1 1 d . . . . .
H59 H 0.948945 0.553301 0.015618 0.042 Uiso 1 1 calc R U . . .
C61 C 0.7830(4) 0.4786(3) 0.1397(3) 0.0329(8) Uani 1 1 d . . . . .
C66 C 0.3499(4) 0.6412(4) 0.2548(4) 0.0375(9) Uani 1 1 d . . . . .
C71 C 0.4619(4) 0.7294(4) 0.2861(3) 0.0326(8) Uani 1 1 d . . . . .
C58 C 1.0674(4) 0.4358(4) -0.0168(4) 0.0380(9) Uani 1 1 d . . . . .
H58 H 1.117581 0.474436 -0.064192 0.046 Uiso 1 1 calc R U . . .
C72 C 0.5818(3) 0.6944(3) 0.2603(3) 0.0309(8) Uani 1 1 d . . . . .
C82 C 0.8355(4) 0.8005(4) 0.2077(3) 0.0343(8) Uani 1 1 d . . . . .
H82 H 0.873890 0.726825 0.197639 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4884(4) 0.4629(4) 0.8409(4) 0.0400(9) Uani 1 1 d . . . . .
H9 H 0.473185 0.533603 0.894725 0.048 Uiso 1 1 calc R U . . .
C67 C 0.2314(4) 0.6736(5) 0.2853(4) 0.0479(11) Uani 1 1 d . . . . .
H67 H 0.156811 0.614096 0.266405 0.058 Uiso 1 1 calc R U . . .
C64 C 0.4696(4) 0.4902(4) 0.1627(4) 0.0380(9) Uani 1 1 d . . . . .
H64 H 0.472676 0.410540 0.118203 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6171(4) 0.3116(4) 0.7764(4) 0.0382(9) Uani 1 1 d . . . . .
C84 C 0.9399(4) 0.9135(4) 0.2418(4) 0.0417(10) Uani 1 1 d . . . . .
H84A H 0.903047 0.986144 0.251082 0.063 Uiso 1 1 calc R U . . .
H84B H 1.000892 0.909532 0.183082 0.063 Uiso 1 1 calc R U . . .
H84C H 0.982131 0.916829 0.312911 0.063 Uiso 1 1 calc R U . . .
C16 C -0.1197(4) 0.6692(4) 0.7680(4) 0.0376(9) Uani 1 1 d . . . . .
C65 C 0.3572(4) 0.5222(4) 0.1918(4) 0.0407(9) Uani 1 1 d . . . . .
H65 H 0.282326 0.463611 0.169454 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2954(4) 0.7271(4) 0.5985(4) 0.0433(10) Uani 1 1 d . . . . .
H34A H 0.243144 0.647318 0.589724 0.065 Uiso 1 1 calc R U . . .
H34B H 0.355799 0.721777 0.539176 0.065 Uiso 1 1 calc R U . . .
H34C H 0.241987 0.784848 0.592725 0.065 Uiso 1 1 calc R U . . .
C15 C -0.1230(4) 0.5436(4) 0.7299(4) 0.0448(10) Uani 1 1 d . . . . .
H15 H -0.201521 0.490111 0.710056 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0021(4) 0.8753(4) 0.8306(4) 0.0407(9) Uani 1 1 d . . . . .
H20 H 0.075424 0.930758 0.848166 0.049 Uiso 1 1 calc R U . . .
C55 C 1.2331(4) 0.1825(4) -0.0218(4) 0.0448(10) Uani 1 1 d . . . . .
H55 H 1.303537 0.150882 -0.054509 0.054 Uiso 1 1 calc R U . . .
C54 C 1.1596(4) 0.1273(4) 0.0494(4) 0.0450(10) Uani 1 1 d . . . . .
H54 H 1.181504 0.058094 0.065131 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2924(4) 0.3482(4) 0.4748(3) 0.0353(8) Uani 1 1 d . . . . .
H26 H 0.229372 0.393211 0.517646 0.042 Uiso 1 1 calc R U . . .
C79 C 0.7900(4) 0.7273(4) 0.4149(4) 0.0366(9) Uani 1 1 d . . . . .
H79 H 0.826895 0.659993 0.365781 0.044 Uiso 1 1 calc R U . . .
C14 C -0.0143(4) 0.4973(4) 0.7208(4) 0.0400(9) Uani 1 1 d . . . . .
H14 H -0.018154 0.412314 0.694766 0.048 Uiso 1 1 calc R U . . .
C68 C 0.2251(4) 0.7897(5) 0.3413(4) 0.0527(12) Uani 1 1 d . . . . .
H68 H 0.146035 0.810838 0.362185 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1703(4) 0.1875(3) 0.6097(4) 0.0358(9) Uani 1 1 d . . . . .
H23 H 0.162070 0.258345 0.674542 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4152(4) 0.4364(4) 0.4752(4) 0.0433(10) Uani 1 1 d . . . . .
H27A H 0.443253 0.481538 0.552900 0.065 Uiso 1 1 calc R U . . .
H27B H 0.401503 0.492991 0.432779 0.065 Uiso 1 1 calc R U . . .
H27C H 0.479524 0.391041 0.440165 0.065 Uiso 1 1 calc R U . . .
C56 C 1.2023(4) 0.2823(4) -0.0437(4) 0.0404(9) Uani 1 1 d . . . . .
H56 H 1.251842 0.320074 -0.092124 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6701(4) 0.1080(4) 0.6173(4) 0.0435(10) Uani 1 1 d . . . . .
H4 H 0.688949 0.039240 0.563046 0.052 Uiso 1 1 calc R U . . .
C17 C -0.2322(4) 0.7190(5) 0.7787(4) 0.0515(12) Uani 1 1 d . . . . .
H17 H -0.311299 0.666187 0.760653 0.062 Uiso 1 1 calc R U . . .
C81 C 0.8935(4) 0.8131(5) 0.4966(4) 0.0505(11) Uani 1 1 d . . . . .
H81A H 0.960294 0.845940 0.454154 0.076 Uiso 1 1 calc R U . . .
H81B H 0.927990 0.768794 0.542571 0.076 Uiso 1 1 calc R U . . .
H81C H 0.858601 0.879497 0.545579 0.076 Uiso 1 1 calc R U . . .
C70 C 0.4491(4) 0.8502(4) 0.3435(4) 0.0392(9) Uani 1 1 d . . . . .
H70 H 0.521722 0.911908 0.364505 0.047 Uiso 1 1 calc R U . . .
C69 C 0.3329(5) 0.8776(5) 0.3683(4) 0.0483(11) Uani 1 1 d . . . . .
H69 H 0.326091 0.958827 0.405006 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3659(4) 0.7698(4) 0.7131(4) 0.0377(9) Uani 1 1 d . . . . .
H32 H 0.409215 0.704931 0.724402 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4503(5) 0.8124(5) 0.9851(5) 0.0549(12) Uani 1 1 d . . . . .
H30A H 0.504344 0.785871 0.923261 0.082 Uiso 1 1 calc R U . . .
H30B H 0.473287 0.785874 1.049679 0.082 Uiso 1 1 calc R U . . .
H30C H 0.461019 0.900882 1.006770 0.082 Uiso 1 1 calc R U . . .
C6 C 0.7245(4) 0.2625(4) 0.7904(4) 0.0466(10) Uani 1 1 d . . . . .
H6 H 0.779632 0.299591 0.855019 0.056 Uiso 1 1 calc R U . . .
C18 C -0.2279(4) 0.8389(5) 0.8138(4) 0.0523(12) Uani 1 1 d . . . . .
H18 H -0.303903 0.869607 0.820713 0.063 Uiso 1 1 calc R U . . .
C76 C 0.8083(5) 0.3665(4) 0.3457(4) 0.0463(11) Uani 1 1 d . . . . .
H76 H 0.749688 0.417412 0.329272 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2418(4) 0.2875(4) 0.3524(4) 0.0474(11) Uani 1 1 d . . . . .
H28A H 0.303927 0.243962 0.310419 0.071 Uiso 1 1 calc R U . . .
H28B H 0.225806 0.349542 0.317317 0.071 Uiso 1 1 calc R U . . .
H28C H 0.163459 0.230517 0.351549 0.071 Uiso 1 1 calc R U . . .
C24 C 0.0550(4) 0.1585(5) 0.5290(5) 0.0511(12) Uani 1 1 d . . . . .
H24A H 0.044571 0.231486 0.508278 0.077 Uiso 1 1 calc R U . . .
H24B H -0.019774 0.130316 0.565839 0.077 Uiso 1 1 calc R U . . .
H24C H 0.066215 0.095115 0.461195 0.077 Uiso 1 1 calc R U . . .
C83 C 0.7703(5) 0.7948(5) 0.0972(4) 0.0520(12) Uani 1 1 d . . . . .
H83A H 0.711177 0.717816 0.070855 0.078 Uiso 1 1 calc R U . . .
H83B H 0.832958 0.800821 0.041056 0.078 Uiso 1 1 calc R U . . .
H83C H 0.724529 0.861948 0.108470 0.078 Uiso 1 1 calc R U . . .
C5 C 0.7501(4) 0.1633(4) 0.7129(5) 0.0482(11) Uani 1 1 d . . . . .
H5 H 0.822479 0.131463 0.723787 0.058 Uiso 1 1 calc R U . . .
C78 C 0.9356(5) 0.4453(5) 0.3864(4) 0.0573(13) Uani 1 1 d . . . . .
H78A H 0.996239 0.394100 0.392438 0.086 Uiso 1 1 calc R U . . .
H78B H 0.928921 0.501444 0.460232 0.086 Uiso 1 1 calc R U . . .
H78C H 0.963794 0.491278 0.332713 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2286(5) 0.7892(5) 1.0444(4) 0.0495(11) Uani 1 1 d . . . . .
H31A H 0.243205 0.877209 1.076910 0.074 Uiso 1 1 calc R U . . .
H31B H 0.246835 0.750611 1.102044 0.074 Uiso 1 1 calc R U . . .
H31C H 0.140739 0.760235 1.016612 0.074 Uiso 1 1 calc R U . . .
C33 C 0.4634(4) 0.8851(4) 0.7200(5) 0.0491(12) Uani 1 1 d . . . . .
H33A H 0.422425 0.944597 0.698590 0.074 Uiso 1 1 calc R U . . .
H33B H 0.530022 0.864973 0.668606 0.074 Uiso 1 1 calc R U . . .
H33C H 0.499750 0.919193 0.797107 0.074 Uiso 1 1 calc R U . . .
C19 C -0.1134(5) 0.9189(5) 0.8402(4) 0.0505(11) Uani 1 1 d . . . . .
H19 H -0.111791 1.003586 0.864870 0.061 Uiso 1 1 calc R U . . .
C77 C 0.7562(5) 0.3094(6) 0.4379(5) 0.0636(15) Uani 1 1 d . . . . .
H77A H 0.676009 0.254882 0.410560 0.095 Uiso 1 1 calc R U . . .
H77B H 0.743240 0.373221 0.504710 0.095 Uiso 1 1 calc R U . . .
H77C H 0.816035 0.263462 0.457377 0.095 Uiso 1 1 calc R U . . .
C73A C 0.6663(8) 0.2058(8) 0.1285(12) 0.040(2) Uani 0.66(2) 1 d D U P A 1
H73A H 0.648949 0.281255 0.113173 0.048 Uiso 0.66(2) 1 calc R U P A 1
C80 C 0.6896(5) 0.6740(6) 0.4818(5) 0.0619(15) Uani 1 1 d . . . . .
H80A H 0.646720 0.737817 0.524709 0.093 Uiso 1 1 calc R U . . .
H80B H 0.728612 0.639264 0.533760 0.093 Uiso 1 1 calc R U . . .
H80C H 0.628614 0.610621 0.430254 0.093 Uiso 1 1 calc R U . . .
C25 C 0.1820(5) 0.0809(4) 0.6545(4) 0.0474(11) Uani 1 1 d . . . . .
H25A H 0.189825 0.010803 0.591651 0.071 Uiso 1 1 calc R U . . .
H25B H 0.107051 0.060953 0.694954 0.071 Uiso 1 1 calc R U . . .
H25C H 0.256519 0.102178 0.705934 0.071 Uiso 1 1 calc R U . . .
C75A C 0.6768(9) 0.1141(8) 0.0190(8) 0.042(2) Uani 0.66(2) 1 d D U P A 1
H75A H 0.746367 0.146236 -0.021349 0.063 Uiso 0.66(2) 1 calc R U P A 1
H75B H 0.598353 0.096735 -0.026869 0.063 Uiso 0.66(2) 1 calc R U P A 1
H75C H 0.692561 0.039554 0.033487 0.063 Uiso 0.66(2) 1 calc R U P A 1
C74A C 0.5595(7) 0.1569(11) 0.1934(11) 0.056(3) Uani 0.66(2) 1 d D U P A 1
H74A H 0.582549 0.091369 0.219706 0.084 Uiso 0.66(2) 1 calc R U P A 1
H74B H 0.483254 0.125980 0.143937 0.084 Uiso 0.66(2) 1 calc R U P A 1
H74C H 0.544250 0.222067 0.258099 0.084 Uiso 0.66(2) 1 calc R U P A 1
C73B C 0.6517(15) 0.2060(19) 0.169(2) 0.040(2) Uani 0.34(2) 1 d D U P A 2
H73B H 0.616755 0.282286 0.189305 0.048 Uiso 0.34(2) 1 calc R U P A 2
C74B C 0.578(2) 0.118(2) 0.225(2) 0.075(8) Uani 0.34(2) 1 d D U P A 2
H74D H 0.610120 0.041793 0.205014 0.113 Uiso 0.34(2) 1 calc R U P A 2
H74E H 0.488964 0.101398 0.200111 0.113 Uiso 0.34(2) 1 calc R U P A 2
H74F H 0.586162 0.152366 0.307120 0.113 Uiso 0.34(2) 1 calc R U P A 2
C75B C 0.643(3) 0.156(4) 0.042(2) 0.083(9) Uani 0.34(2) 1 d D U P A 2
H75D H 0.554584 0.136484 0.015076 0.124 Uiso 0.34(2) 1 calc R U P A 2
H75E H 0.678889 0.081788 0.021121 0.124 Uiso 0.34(2) 1 calc R U P A 2
H75F H 0.689395 0.215690 0.008304 0.124 Uiso 0.34(2) 1 calc R U P A 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 0 0.0908
-5 1 5 0.1007
-7 3 0 0.0908
1 2 -8 0.0635
1 7 1 0.0337
-1 8 -2 0.0545
-1 -7 0 0.0337
-3 -1 -6 0.0811
-1 -7 5 0.0708
4 5 0 0.0599
1 7 -5 0.0553
-4 -1 -6 0.0885
-2 -7 3 0.0660
2 5 -7 0.0567
-6 -2 0 0.0830
-6 0 -3 0.0904
0 -4 8 0.0836
0 -1 8 0.0842
-6 5 0 0.0804
4 -3 -5 0.0881
-6 5 -2 0.0933
1 6 2 0.0353
6 3 -2 0.0722
-1 7 1 0.0442
1 4 5 0.0518
0 6 -6 0.0651
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
C72 P52 C82 105.07(18) . . ?
C72 P52 C79 100.09(18) . . ?
C82 P52 C79 103.25(18) . . ?
C22 P2 C29 98.69(18) . . ?
C22 P2 C32 104.71(18) . . ?
C32 P2 C29 106.36(19) . . ?
C1 P1 C26 104.71(18) . . ?
C1 P1 C23 99.51(18) . . ?
C26 P1 C23 105.92(18) . . ?
C51 P51 C73A 96.2(5) . . ?
C76 P51 C51 103.46(18) . . ?
C76 P51 C73A 108.2(4) . . ?
C73B P51 C51 110.6(8) . . ?
C73B P51 C76 97.4(8) . . ?
C52 C51 P51 117.1(3) . . ?
C60 C51 P51 124.4(3) . . ?
C60 C51 C52 118.5(3) . . ?
C72 C63 C62 123.3(3) . . ?
C72 C63 C64 121.3(4) . . ?
C64 C63 C62 115.4(3) . . ?
C53 C52 C51 123.2(4) . . ?
C53 C52 C57 116.9(3) . . ?
C57 C52 C51 119.8(3) . . ?
C21 C22 P2 116.3(3) . . ?
C13 C22 P2 124.6(3) . . ?
C13 C22 C21 119.1(3) . . ?
C16 C21 C22 119.8(4) . . ?
C20 C21 C22 122.6(4) . . ?
C20 C21 C16 117.6(4) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 C7 116.9(4) . . ?
C7 C2 C1 119.9(4) . . ?
C22 C13 C12 122.7(3) . . ?
C22 C13 C14 120.7(4) . . ?
C14 C13 C12 116.6(3) . . ?
C51 C60 C59 121.4(4) . . ?
C51 C60 C61 122.9(3) . . ?
C59 C60 C61 115.7(3) . . ?
C11 C12 C13 174.7(4) . . ?
C12 C11 C10 173.2(4) . . ?
C1 C10 C11 122.7(4) . . ?
C1 C10 C9 120.9(4) . . ?
C9 C10 C11 116.4(3) . . ?
C61 C62 C63 172.0(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 H53 119.5 . . ?
C58 C57 C52 118.7(3) . . ?
C56 C57 C52 120.1(4) . . ?
C56 C57 C58 121.1(4) . . ?
P2 C29 H29 108.7 . . ?
C30 C29 P2 112.1(3) . . ?
C30 C29 H29 108.7 . . ?
C30 C29 C31 110.7(4) . . ?
C31 C29 P2 108.1(3) . . ?
C31 C29 H29 108.7 . . ?
C2 C1 P1 117.7(3) . . ?
C10 C1 P1 123.9(3) . . ?
C10 C1 C2 118.4(4) . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.5(4) . . ?
C58 C59 H59 119.7 . . ?
C62 C61 C60 174.7(4) . . ?
C71 C66 C67 120.1(4) . . ?
C65 C66 C71 119.4(3) . . ?
C65 C66 C67 120.5(4) . . ?
C66 C71 C72 119.7(4) . . ?
C66 C71 C70 117.3(4) . . ?
C70 C71 C72 122.9(4) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.0(4) . . ?
C59 C58 H58 119.5 . . ?
C63 C72 P52 124.5(3) . . ?
C63 C72 C71 118.3(3) . . ?
C71 C72 P52 117.0(3) . . ?
P52 C82 H82 109.0 . . ?
C84 C82 P52 108.4(3) . . ?
C84 C82 H82 109.0 . . ?
C83 C82 P52 111.8(3) . . ?
C83 C82 H82 109.0 . . ?
C83 C82 C84 109.6(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 119.9(4) . . ?
C68 C67 H67 120.0 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(4) . . ?
C65 C64 H64 119.9 . . ?
C8 C7 C2 118.9(4) . . ?
C8 C7 C6 121.5(4) . . ?
C6 C7 C2 119.6(4) . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C21 C16 C17 119.0(4) . . ?
C15 C16 C21 119.2(4) . . ?
C15 C16 C17 121.7(4) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 C66 121.0(4) . . ?
C64 C65 H65 119.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C56 C55 C54 119.2(4) . . ?
C53 C54 C55 121.8(4) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
P1 C26 H26 109.6 . . ?
C27 C26 P1 111.2(3) . . ?
C27 C26 H26 109.6 . . ?
C27 C26 C28 109.1(3) . . ?
C28 C26 P1 107.8(3) . . ?
C28 C26 H26 109.6 . . ?
P52 C79 H79 108.5 . . ?
C81 C79 P52 110.7(3) . . ?
C81 C79 H79 108.5 . . ?
C80 C79 P52 111.7(3) . . ?
C80 C79 H79 108.5 . . ?
C80 C79 C81 108.8(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.6(4) . . ?
C69 C68 H68 119.7 . . ?
P1 C23 H23 108.8 . . ?
C24 C23 P1 111.2(3) . . ?
C24 C23 H23 108.8 . . ?
C25 C23 P1 108.0(3) . . ?
C25 C23 H23 108.8 . . ?
C25 C23 C24 111.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C57 C56 H56 119.5 . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C69 C70 H70 119.8 . . ?
C68 C69 H69 119.2 . . ?
C70 C69 C68 121.6(5) . . ?
C70 C69 H69 119.2 . . ?
P2 C32 H32 109.7 . . ?
C34 C32 P2 112.1(3) . . ?
C34 C32 H32 109.7 . . ?
C34 C32 C33 109.6(4) . . ?
C33 C32 P2 105.9(3) . . ?
C33 C32 H32 109.7 . . ?
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 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
P51 C76 H76 109.3 . . ?
C78 C76 P51 111.3(3) . . ?
C78 C76 H76 109.3 . . ?
C78 C76 C77 109.1(5) . . ?
C77 C76 P51 108.4(4) . . ?
C77 C76 H76 109.3 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 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 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
P51 C73A H73A 109.1 . . ?
C75A C73A P51 109.6(6) . . ?
C75A C73A H73A 109.1 . . ?
C75A C73A C74A 110.3(7) . . ?
C74A C73A P51 109.5(7) . . ?
C74A C73A H73A 109.1 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C73A C75A H75A 109.5 . . ?
C73A C75A H75B 109.5 . . ?
C73A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C73A C74A H74A 109.5 . . ?
C73A C74A H74B 109.5 . . ?
C73A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
P51 C73B H73B 108.7 . . ?
C74B C73B P51 111.3(16) . . ?
C74B C73B H73B 108.7 . . ?
C75B C73B P51 108.1(13) . . ?
C75B C73B H73B 108.7 . . ?
C75B C73B C74B 111.5(15) . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C73B C75B H75D 109.5 . . ?
C73B C75B H75E 109.5 . . ?
C73B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 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
P52 C72 1.859(4) . ?
P52 C82 1.870(4) . ?
P52 C79 1.873(4) . ?
P2 C22 1.853(4) . ?
P2 C29 1.868(4) . ?
P2 C32 1.863(4) . ?
P1 C1 1.856(4) . ?
P1 C26 1.865(4) . ?
P1 C23 1.873(4) . ?
P51 C51 1.868(4) . ?
P51 C76 1.861(5) . ?
P51 C73A 1.908(9) . ?
P51 C73B 1.856(17) . ?
C51 C52 1.436(5) . ?
C51 C60 1.385(5) . ?
C63 C62 1.435(5) . ?
C63 C72 1.386(5) . ?
C63 C64 1.430(5) . ?
C52 C53 1.421(6) . ?
C52 C57 1.430(5) . ?
C22 C21 1.434(5) . ?
C22 C13 1.386(5) . ?
C21 C16 1.423(6) . ?
C21 C20 1.421(6) . ?
C2 C3 1.424(6) . ?
C2 C1 1.437(6) . ?
C2 C7 1.432(6) . ?
C13 C12 1.441(6) . ?
C13 C14 1.426(5) . ?
C60 C59 1.417(5) . ?
C60 C61 1.440(5) . ?
C12 C11 1.208(6) . ?
C11 C10 1.438(6) . ?
C10 C1 1.392(5) . ?
C10 C9 1.419(6) . ?
C62 C61 1.205(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.361(6) . ?
C57 C58 1.421(6) . ?
C57 C56 1.409(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.519(6) . ?
C29 C31 1.524(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(6) . ?
C8 C7 1.415(6) . ?
C59 H59 0.9500 . ?
C59 C58 1.356(6) . ?
C66 C71 1.422(6) . ?
C66 C67 1.425(6) . ?
C66 C65 1.413(6) . ?
C71 C72 1.440(5) . ?
C71 C70 1.428(6) . ?
C58 H58 0.9500 . ?
C82 H82 1.0000 . ?
C82 C84 1.538(5) . ?
C82 C83 1.517(6) . ?
C9 H9 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.359(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.357(6) . ?
C7 C6 1.416(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C16 C15 1.408(7) . ?
C16 C17 1.433(6) . ?
C65 H65 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.524(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.373(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.400(7) . ?
C55 C56 1.362(7) . ?
C54 H54 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.531(5) . ?
C26 C28 1.539(6) . ?
C79 H79 1.0000 . ?
C79 C81 1.526(6) . ?
C79 C80 1.517(6) . ?
C14 H14 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.385(8) . ?
C23 H23 1.0000 . ?
C23 C24 1.528(6) . ?
C23 C25 1.520(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C56 H56 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.396(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.341(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C69 1.369(6) . ?
C69 H69 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.540(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.360(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(8) . ?
C76 H76 1.0000 . ?
C76 C78 1.516(7) . ?
C76 C77 1.533(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C5 H5 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C73A H73A 1.0000 . ?
C73A C75A 1.499(11) . ?
C73A C74A 1.525(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C73B H73B 1.0000 . ?
C73B C74B 1.515(19) . ?
C73B C75B 1.51(2) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C22 C21 C16 -176.9(3) . . . . ?
P2 C22 C21 C20 2.5(5) . . . . ?
P2 C22 C13 C12 -0.3(6) . . . . ?
P2 C22 C13 C14 178.4(3) . . . . ?
P51 C51 C52 C53 -0.4(5) . . . . ?
P51 C51 C52 C57 179.5(3) . . . . ?
P51 C51 C60 C59 179.2(3) . . . . ?
P51 C51 C60 C61 -2.3(5) . . . . ?
C51 P51 C76 C78 -48.2(4) . . . . ?
C51 P51 C76 C77 -168.1(3) . . . . ?
C51 P51 C73B C74B 167.2(15) . . . . ?
C51 P51 C73B C75B 45(2) . . . . ?
C51 C52 C53 C54 -179.9(4) . . . . ?
C51 C52 C57 C58 1.1(5) . . . . ?
C51 C52 C57 C56 -179.5(4) . . . . ?
C51 C60 C59 C58 1.6(6) . . . . ?
C63 C64 C65 C66 2.1(7) . . . . ?
C52 C51 C60 C59 -0.8(6) . . . . ?
C52 C51 C60 C61 177.7(4) . . . . ?
C52 C53 C54 C55 -0.7(7) . . . . ?
C52 C57 C58 C59 -0.4(6) . . . . ?
C52 C57 C56 C55 -0.6(6) . . . . ?
C22 P2 C29 C30 166.7(3) . . . . ?
C22 P2 C29 C31 -71.1(3) . . . . ?
C22 P2 C32 C34 37.2(3) . . . . ?
C22 P2 C32 C33 156.7(3) . . . . ?
C22 C21 C16 C15 -2.0(6) . . . . ?
C22 C21 C16 C17 179.1(4) . . . . ?
C22 C21 C20 C19 -178.7(4) . . . . ?
C22 C13 C14 C15 -1.5(6) . . . . ?
C21 C22 C13 C12 -177.6(4) . . . . ?
C21 C22 C13 C14 1.0(6) . . . . ?
C21 C16 C15 C14 1.6(6) . . . . ?
C21 C16 C17 C18 -0.3(7) . . . . ?
C21 C20 C19 C18 -0.5(7) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C2 C7 C6 C5 0.5(6) . . . . ?
C13 C22 C21 C16 0.7(6) . . . . ?
C13 C22 C21 C20 -179.9(4) . . . . ?
C60 C51 C52 C53 179.6(4) . . . . ?
C60 C51 C52 C57 -0.5(5) . . . . ?
C60 C59 C58 C57 -0.9(6) . . . . ?
C12 C13 C14 C15 177.3(4) . . . . ?
C11 C10 C1 P1 -1.2(5) . . . . ?
C11 C10 C1 C2 -179.4(3) . . . . ?
C11 C10 C9 C8 178.9(4) . . . . ?
C62 C63 C72 P52 -5.2(6) . . . . ?
C62 C63 C72 C71 -179.3(4) . . . . ?
C62 C63 C64 C65 176.3(4) . . . . ?
C3 C2 C1 P1 2.8(5) . . . . ?
C3 C2 C1 C10 -178.9(3) . . . . ?
C3 C2 C7 C8 179.4(3) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C53 C52 C57 C58 -179.0(4) . . . . ?
C53 C52 C57 C56 0.5(6) . . . . ?
C57 C52 C53 C54 0.2(6) . . . . ?
C29 P2 C22 C21 119.0(3) . . . . ?
C29 P2 C22 C13 -58.4(4) . . . . ?
C29 P2 C32 C34 141.0(3) . . . . ?
C29 P2 C32 C33 -99.4(3) . . . . ?
C1 P1 C26 C27 42.5(3) . . . . ?
C1 P1 C26 C28 161.9(3) . . . . ?
C1 P1 C23 C24 161.2(3) . . . . ?
C1 P1 C23 C25 -76.4(3) . . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
C1 C2 C7 C8 0.8(5) . . . . ?
C1 C2 C7 C6 -179.3(4) . . . . ?
C1 C10 C9 C8 -0.9(6) . . . . ?
C8 C7 C6 C5 -179.5(4) . . . . ?
C61 C60 C59 C58 -177.0(4) . . . . ?
C66 C71 C72 P52 -170.5(3) . . . . ?
C66 C71 C72 C63 4.0(6) . . . . ?
C66 C71 C70 C69 1.2(6) . . . . ?
C66 C67 C68 C69 0.6(7) . . . . ?
C71 C66 C67 C68 2.0(7) . . . . ?
C71 C66 C65 C64 1.3(6) . . . . ?
C71 C70 C69 C68 1.4(7) . . . . ?
C58 C57 C56 C55 178.8(4) . . . . ?
C72 P52 C82 C84 164.9(3) . . . . ?
C72 P52 C82 C83 43.9(3) . . . . ?
C72 P52 C79 C81 -167.7(3) . . . . ?
C72 P52 C79 C80 -46.3(4) . . . . ?
C72 C63 C64 C65 -2.4(6) . . . . ?
C72 C71 C70 C69 -178.3(4) . . . . ?
C82 P52 C72 C63 49.0(4) . . . . ?
C82 P52 C72 C71 -136.8(3) . . . . ?
C82 P52 C79 C81 84.1(3) . . . . ?
C82 P52 C79 C80 -154.6(3) . . . . ?
C9 C10 C1 P1 178.6(3) . . . . ?
C9 C10 C1 C2 0.4(5) . . . . ?
C9 C8 C7 C2 -1.3(6) . . . . ?
C9 C8 C7 C6 178.8(4) . . . . ?
C67 C66 C71 C72 176.6(4) . . . . ?
C67 C66 C71 C70 -2.9(6) . . . . ?
C67 C66 C65 C64 -179.7(4) . . . . ?
C67 C68 C69 C70 -2.4(8) . . . . ?
C64 C63 C72 P52 173.4(3) . . . . ?
C64 C63 C72 C71 -0.7(6) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C7 C2 C1 P1 -178.7(3) . . . . ?
C7 C2 C1 C10 -0.4(5) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C7 C6 C5 C4 0.2(7) . . . . ?
C16 C21 C20 C19 0.7(6) . . . . ?
C16 C15 C14 C13 0.1(7) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C65 C66 C71 C72 -4.3(6) . . . . ?
C65 C66 C71 C70 176.1(4) . . . . ?
C65 C66 C67 C68 -177.0(4) . . . . ?
C15 C16 C17 C18 -179.1(5) . . . . ?
C20 C21 C16 C15 178.6(4) . . . . ?
C20 C21 C16 C17 -0.3(6) . . . . ?
C54 C55 C56 C57 0.1(7) . . . . ?
C26 P1 C1 C2 -131.4(3) . . . . ?
C26 P1 C1 C10 50.3(3) . . . . ?
C26 P1 C23 C24 52.8(3) . . . . ?
C26 P1 C23 C25 175.2(3) . . . . ?
C79 P52 C72 C63 -57.8(4) . . . . ?
C79 P52 C72 C71 116.4(3) . . . . ?
C79 P52 C82 C84 -90.7(3) . . . . ?
C79 P52 C82 C83 148.4(3) . . . . ?
C23 P1 C1 C2 119.2(3) . . . . ?
C23 P1 C1 C10 -59.0(3) . . . . ?
C23 P1 C26 C27 147.1(3) . . . . ?
C23 P1 C26 C28 -93.4(3) . . . . ?
C56 C57 C58 C59 -179.8(4) . . . . ?
C56 C55 C54 C53 0.5(7) . . . . ?
C17 C16 C15 C14 -179.6(4) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C70 C71 C72 P52 9.0(5) . . . . ?
C70 C71 C72 C63 -176.5(4) . . . . ?
C32 P2 C22 C21 -131.5(3) . . . . ?
C32 P2 C22 C13 51.1(4) . . . . ?
C32 P2 C29 C30 58.5(4) . . . . ?
C32 P2 C29 C31 -179.3(3) . . . . ?
C76 P51 C51 C52 129.3(3) . . . . ?
C76 P51 C51 C60 -50.7(4) . . . . ?
C76 P51 C73B C74B -85.3(17) . . . . ?
C76 P51 C73B C75B 152.0(19) . . . . ?
C73A P51 C51 C52 -120.2(4) . . . . ?
C73A P51 C51 C60 59.8(5) . . . . ?
C73A P51 C76 C78 -149.4(5) . . . . ?
C73A P51 C76 C77 90.6(5) . . . . ?
C73B P51 C51 C52 -127.3(8) . . . . ?
C73B P51 C51 C60 52.7(8) . . . . ?
C73B P51 C76 C78 -161.5(8) . . . . ?
C73B P51 C76 C77 78.5(8) . . . . ?
