#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:21:58 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247608.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_7247608
loop_
_publ_author_name
'Li, Chaoyang'
'Niu, Xinyue'
'Xu, Wan'
'Bu, Zhanwei'
'Zhang, Wenjing'
'Wang, Qilin'
_publ_section_title
;
 Distinct reactivities of ortho-chalcone-substituted organophosphines with
 activated alkynes: skeletal editing or periphery modification
;
_journal_issue                   24
_journal_name_full               'Green Chemistry'
_journal_page_first              10587
_journal_page_last               10595
_journal_paper_doi               10.1039/D3GC03165A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C54 H40 Br2 O2 P2'
_chemical_formula_sum            'C54 H40 Br2 O2 P2'
_chemical_formula_weight         942.62
_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     dual
_audit_creation_date             2021-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-24 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.507(3)
_cell_angle_beta                 108.532(3)
_cell_angle_gamma                108.298(4)
_cell_formula_units_Z            3
_cell_length_a                   14.3800(5)
_cell_length_b                   15.4793(7)
_cell_length_c                   17.3460(6)
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.1800
_cell_measurement_theta_min      2.8590
_cell_volume                     3278.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  34.00   1.00    1.00    --  -40.36  38.00  60.00   99
  2  ω    -60.00  32.00   1.00    1.00    --  -40.36  57.00 150.00   92
  3  ω    -88.00  -5.00   1.00    1.00    --  -40.36 125.00 150.00   83
  4  ω     57.00  91.00   1.00    1.00    --   40.36-125.00  30.00   34
  5  ω     38.00  67.00   1.00    2.00    --  108.83-125.00 -30.00   29
  6  ω     82.00 109.00   1.00    2.00    --  108.83-125.00 -30.00   27
  7  ω     49.00 120.00   1.00    2.00    --  108.83-125.00-150.00   71
  8  ω     47.00 120.00   1.00    2.00    --  108.83 -15.00 -60.00   73
  9  ω     80.00 113.00   1.00    2.00    --  108.83  61.00   0.00   33
 10  ω    145.00 173.00   1.00    2.00    --  108.83  61.00   0.00   28
 11  ω    146.00 175.00   1.00    2.00    --  108.83  77.00-120.00   29
 12  ω     98.00 125.00   1.00    2.00    --  108.83 125.00-120.00   27
 13  ω     94.00 140.00   1.00    2.00    --  108.83 125.00 -90.00   46
 14  ω     80.00 178.00   1.00    2.00    --  108.83  61.00 -30.00   98
 15  ω     89.00 172.00   1.00    2.00    --  108.83  45.00  90.00   83
 16  ω     77.00 122.00   1.00    2.00    --  108.83  77.00-120.00   45
 17  ω     36.00 131.00   1.00    2.00    --  108.83 -77.00  30.00   95
 18  ω     40.00 116.00   1.00    2.00    --  108.83-125.00  60.00   76
 19  ω     36.00 140.00   1.00    2.00    --  108.83 -77.00-150.00  104
 20  ω   -106.00 -16.00   1.00    1.00    --  -40.36 -38.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247570000
_diffrn_orient_matrix_UB_12      0.1083484000
_diffrn_orient_matrix_UB_13      0.0313067000
_diffrn_orient_matrix_UB_21      0.1088964000
_diffrn_orient_matrix_UB_22      0.0243251000
_diffrn_orient_matrix_UB_23      -0.0068249000
_diffrn_orient_matrix_UB_31      -0.0530833000
_diffrn_orient_matrix_UB_32      -0.0047215000
_diffrn_orient_matrix_UB_33      -0.0940094000
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23821
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.450
_diffrn_reflns_theta_min         2.849
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0534
_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)+(0.0787P)²+2.4771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9761
_reflns_number_total             12906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc03165a2.cif
_cod_data_source_block           glj-p
_cod_depositor_comments
'Adding full bibliography for 7247605--7247608.cif.'
_cod_original_cell_volume        3278.1(2)
_cod_database_code               7247608
_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   0.708
_shelx_estimated_absorpt_t_min   0.650
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(H47A)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=1-FVAR(1)
 Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C31(H31), C71(H71), C72(H72)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C47(H47A),
 C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66),
 C67(H67), C68(H68), C69(H69), C70(H70), C75(H75), C76(H76), C78(H78), C79(H79),
  C82(H82), C83(H83), C84(H84), C85(H85)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-11-23
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.444
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
Br1 Br 0.59785(5) 0.50351(5) 0.70727(3) 0.06593(18) Uani 1 1 d . . . . .
Br2 Br 1.42549(4) 0.83553(4) 0.32104(3) 0.05350(14) Uani 1 1 d . . . . .
P1 P 0.82610(8) 0.54370(7) 0.14910(6) 0.0337(2) Uani 1 1 d . . . . .
P2 P 0.99411(7) 0.83783(6) 0.60180(6) 0.02836(19) Uani 1 1 d . . . . .
O1 O 0.6604(2) 0.4246(2) 0.32879(18) 0.0425(6) Uani 1 1 d . . . . .
O2 O 1.0860(2) 0.61043(19) 0.48610(17) 0.0341(6) Uani 1 1 d . . . . .
C2 C 0.8997(3) 0.6459(2) 0.4529(2) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.951957 0.667036 0.512613 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9541(3) 0.6433(2) 0.3875(2) 0.0253(6) Uani 1 1 d . . . . .
H3 H 0.952599 0.691386 0.358446 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8628(3) 0.5386(2) 0.3318(2) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.802492 0.546301 0.292011 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0640(3) 0.6421(2) 0.4267(2) 0.0260(7) Uani 1 1 d . . . . .
C6 C 1.1466(3) 0.6814(2) 0.3934(2) 0.0275(7) Uani 1 1 d . . . . .
C7 C 1.1240(3) 0.7084(3) 0.3199(2) 0.0328(7) Uani 1 1 d . . . . .
H7 H 1.053762 0.697259 0.286429 0.039 Uiso 1 1 calc R U . . .
C8 C 1.2065(3) 0.7522(3) 0.2965(3) 0.0409(9) Uani 1 1 d . . . . .
H8 H 1.192045 0.769964 0.247193 0.049 Uiso 1 1 calc R U . . .
C9 C 1.3099(3) 0.7687(3) 0.3479(3) 0.0368(8) Uani 1 1 d . . . . .
C10 C 1.3342(3) 0.7397(3) 0.4199(3) 0.0382(8) Uani 1 1 d . . . . .
H10 H 1.404226 0.749165 0.452208 0.046 Uiso 1 1 calc R U . . .
C11 C 1.2519(3) 0.6967(3) 0.4421(3) 0.0334(8) Uani 1 1 d . . . . .
H11 H 1.266784 0.677428 0.490438 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8338(3) 0.7050(2) 0.4414(2) 0.0257(6) Uani 1 1 d . . . . .
C13 C 0.8765(3) 0.7994(2) 0.4999(2) 0.0269(7) Uani 1 1 d . . . . .
C14 C 0.8216(3) 0.8585(3) 0.4820(2) 0.0313(7) Uani 1 1 d . . . . .
H14 H 0.849524 0.921103 0.519732 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7265(3) 0.8256(3) 0.4093(2) 0.0334(8) Uani 1 1 d . . . . .
H15 H 0.692853 0.866778 0.397691 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6822(3) 0.7322(3) 0.3545(2) 0.0336(8) Uani 1 1 d . . . . .
H16 H 0.616946 0.709122 0.307171 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7360(3) 0.6722(3) 0.3704(2) 0.0315(7) Uani 1 1 d . . . . .
H17 H 0.706044 0.609202 0.332999 0.038 Uiso 1 1 calc R U . . .
C18 C 1.1069(3) 0.8671(3) 0.5699(2) 0.0296(7) Uani 1 1 d . . . . .
C19 C 1.2019(3) 0.8661(3) 0.6245(2) 0.0392(9) Uani 1 1 d . . . . .
H19 H 1.203313 0.845871 0.671671 0.047 Uiso 1 1 calc R U . . .
C20 C 1.2941(3) 0.8949(3) 0.6090(3) 0.0448(10) Uani 1 1 d . . . . .
H20 H 1.357280 0.895498 0.646541 0.054 Uiso 1 1 calc R U . . .
C21 C 1.2915(3) 0.9226(3) 0.5377(3) 0.0408(9) Uani 1 1 d . . . . .
H21 H 1.353552 0.943302 0.527994 0.049 Uiso 1 1 calc R U . . .
C22 C 1.1973(3) 0.9198(3) 0.4808(3) 0.0354(8) Uani 1 1 d . . . . .
H22 H 1.195263 0.935819 0.431611 0.042 Uiso 1 1 calc R U . . .
C23 C 1.1055(3) 0.8930(2) 0.4972(2) 0.0299(7) Uani 1 1 d . . . . .
H23 H 1.042625 0.892239 0.459177 0.036 Uiso 1 1 calc R U . . .
C24 C 1.0082(3) 0.9580(3) 0.6585(2) 0.0293(7) Uani 1 1 d . . . . .
C25 C 1.0874(3) 1.0443(3) 0.6688(2) 0.0310(7) Uani 1 1 d . . . . .
H25 H 1.135501 1.043160 0.643729 0.037 Uiso 1 1 calc R U . . .
C26 C 1.0957(3) 1.1323(3) 0.7163(2) 0.0353(8) Uani 1 1 d . . . . .
H26 H 1.149444 1.189393 0.723025 0.042 Uiso 1 1 calc R U . . .
C27 C 1.0243(4) 1.1351(3) 0.7533(3) 0.0406(9) Uani 1 1 d . . . . .
H27 H 1.029959 1.194017 0.784987 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9439(3) 1.0498(3) 0.7432(3) 0.0417(9) Uani 1 1 d . . . . .
H28 H 0.894891 1.051605 0.767230 0.050 Uiso 1 1 calc R U . . .
C29 C 0.9367(3) 0.9615(3) 0.6972(2) 0.0378(8) Uani 1 1 d . . . . .
H29 H 0.884156 0.904510 0.692024 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7286(3) 0.4774(3) 0.4006(2) 0.0300(7) Uani 1 1 d . . . . .
C31 C 0.8416(3) 0.5329(2) 0.4127(2) 0.0250(6) Uani 1 1 d . . . . .
H31 H 0.887743 0.505544 0.444446 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7010(3) 0.4861(3) 0.4775(2) 0.0312(7) Uani 1 1 d . . . . .
C33 C 0.7768(3) 0.5418(3) 0.5605(2) 0.0371(8) Uani 1 1 d . . . . .
H33 H 0.847592 0.576067 0.569935 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7475(4) 0.5468(4) 0.6301(3) 0.0455(10) Uani 1 1 d . . . . .
H34 H 0.798152 0.584574 0.685728 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6420(4) 0.4947(3) 0.6151(3) 0.0447(10) Uani 1 1 d . . . . .
C36 C 0.5662(3) 0.4373(3) 0.5328(3) 0.0392(9) Uani 1 1 d . . . . .
H36 H 0.495869 0.401923 0.523738 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5955(3) 0.4326(3) 0.4642(3) 0.0343(8) Uani 1 1 d . . . . .
H37 H 0.544753 0.393661 0.408902 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8857(3) 0.4643(2) 0.2800(2) 0.0253(6) Uani 1 1 d . . . . .
C39 C 0.9241(3) 0.4026(3) 0.3148(2) 0.0286(7) Uani 1 1 d . . . . .
H39 H 0.934377 0.406355 0.371273 0.034 Uiso 1 1 calc R U . . .
C40 C 0.9477(3) 0.3351(3) 0.2669(2) 0.0303(7) Uani 1 1 d . . . . .
H40 H 0.974623 0.295389 0.291827 0.036 Uiso 1 1 calc R U . . .
C41 C 0.9307(3) 0.3277(3) 0.1824(2) 0.0340(8) Uani 1 1 d . . . . .
H41 H 0.945826 0.282676 0.150025 0.041 Uiso 1 1 calc R U . . .
C42 C 0.8911(3) 0.3879(3) 0.1462(2) 0.0309(7) Uani 1 1 d . . . . .
H42 H 0.879618 0.382287 0.089174 0.037 Uiso 1 1 calc R U . . .
C43 C 0.8681(3) 0.4566(2) 0.1930(2) 0.0274(7) Uani 1 1 d . . . . .
C44 C 0.8147(3) 0.5066(3) 0.0379(3) 0.0395(9) Uani 1 1 d . . . . .
C45 C 0.7312(4) 0.4298(3) -0.0296(3) 0.0426(9) Uani 1 1 d . . . . .
H45 H 0.674924 0.391425 -0.019691 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7280(4) 0.4076(3) -0.1122(3) 0.0470(10) Uani 1 1 d . . . . .
H46 H 0.670338 0.354807 -0.156408 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8078(5) 0.4619(5) -0.1285(4) 0.0790(19) Uani 1 1 d . . . . .
H47 H 0.819391 0.439555 -0.176932 0.095 Uiso 0.565(14) 1 calc R U P A 1
H47A H 0.796771 0.470385 -0.181745 0.095 Uiso 0.435(14) 1 calc R U P A 2
C48 C 0.8756(8) 0.5590(8) -0.0651(5) 0.061(4) Uani 0.565(14) 1 d . . P A 1
H48 H 0.916224 0.607155 -0.080005 0.074 Uiso 0.565(14) 1 calc R U P A 1
C49 C 0.8782(7) 0.5778(7) 0.0168(5) 0.048(3) Uani 0.565(14) 1 d . . P A 1
H49 H 0.922655 0.638358 0.058079 0.057 Uiso 0.565(14) 1 calc R U P A 1
C50 C 0.9143(13) 0.5074(11) -0.0555(10) 0.070(5) Uani 0.435(14) 1 d . . P A 2
H50 H 0.976695 0.515873 -0.064125 0.085 Uiso 0.435(14) 1 calc R U P A 2
C51 C 0.9172(10) 0.5368(10) 0.0264(8) 0.052(3) Uani 0.435(14) 1 d . . P A 2
H51 H 0.982197 0.574839 0.073565 0.063 Uiso 0.435(14) 1 calc R U P A 2
C52 C 0.6853(3) 0.5058(3) 0.1327(2) 0.0320(7) Uani 1 1 d . . . . .
C53 C 0.6426(4) 0.5747(3) 0.1292(3) 0.0448(10) Uani 1 1 d . . . . .
H53 H 0.686091 0.636994 0.135858 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5364(4) 0.5521(4) 0.1161(3) 0.0520(11) Uani 1 1 d . . . . .
H54 H 0.508349 0.598395 0.111947 0.062 Uiso 1 1 calc R U . . .
C55 C 0.4722(4) 0.4608(4) 0.1091(3) 0.0473(10) Uani 1 1 d . . . . .
H55 H 0.401114 0.445965 0.101003 0.057 Uiso 1 1 calc R U . . .
C56 C 0.5126(4) 0.3920(4) 0.1141(3) 0.0482(10) Uani 1 1 d . . . . .
H56 H 0.469233 0.330813 0.109896 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6192(3) 0.4139(3) 0.1254(3) 0.0408(9) Uani 1 1 d . . . . .
H57 H 0.646171 0.366767 0.128148 0.049 Uiso 1 1 calc R U . . .
Br3 Br -0.47998(4) -0.18092(4) 0.15916(3) 0.05139(14) Uani 1 1 d . . . . .
P3 P 0.31527(7) 0.11706(7) 0.14265(6) 0.0323(2) Uani 1 1 d . . . . .
O3 O -0.0298(2) 0.1051(2) 0.13328(17) 0.0373(6) Uani 1 1 d . . . . .
C59 C 0.4494(3) 0.1371(3) 0.1469(3) 0.0339(8) Uani 1 1 d . . . . .
C60 C 0.4588(3) 0.1013(3) 0.0703(3) 0.0408(9) Uani 1 1 d . . . . .
H60 H 0.397632 0.060395 0.020817 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5599(4) 0.1268(4) 0.0680(3) 0.0476(10) Uani 1 1 d . . . . .
H61 H 0.565905 0.103267 0.016927 0.057 Uiso 1 1 calc R U . . .
C62 C 0.6500(3) 0.1863(3) 0.1409(3) 0.0480(11) Uani 1 1 d . . . . .
H62 H 0.717113 0.202568 0.139281 0.058 Uiso 1 1 calc R U . . .
C63 C 0.6422(3) 0.2225(3) 0.2168(3) 0.0459(10) Uani 1 1 d . . . . .
H63 H 0.703850 0.263135 0.265960 0.055 Uiso 1 1 calc R U . . .
C64 C 0.5425(3) 0.1983(3) 0.2197(3) 0.0405(9) Uani 1 1 d . . . . .
H64 H 0.537665 0.223400 0.270931 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3379(3) 0.1404(3) 0.2567(3) 0.0420(9) Uani 1 1 d . . . . .
C66 C 0.3169(4) 0.2159(4) 0.2957(3) 0.0573(13) Uani 1 1 d . . . . .
H66 H 0.294017 0.252813 0.263999 0.069 Uiso 1 1 calc R U . . .
C67 C 0.3292(4) 0.2361(5) 0.3786(4) 0.0745(19) Uani 1 1 d . . . . .
H67 H 0.312643 0.285223 0.403165 0.089 Uiso 1 1 calc R U . . .
C68 C 0.3671(5) 0.1828(6) 0.4277(3) 0.084(2) Uani 1 1 d . . . . .
H68 H 0.378582 0.198425 0.485546 0.101 Uiso 1 1 calc R U . . .
C69 C 0.3875(5) 0.1071(5) 0.3903(3) 0.0695(16) Uani 1 1 d . . . . .
H69 H 0.411485 0.070945 0.422402 0.083 Uiso 1 1 calc R U . . .
C70 C 0.3717(4) 0.0858(4) 0.3048(3) 0.0585(13) Uani 1 1 d . . . . .
H70 H 0.383900 0.034200 0.278955 0.070 Uiso 1 1 calc R U . . .
C71 C 0.0712(3) 0.0066(3) 0.0541(2) 0.0293(7) Uani 1 1 d . . . . .
H71 H 0.107227 0.065586 0.104432 0.035 Uiso 1 1 calc R U . . .
C72 C -0.0515(3) -0.0347(3) 0.0307(2) 0.0294(7) Uani 1 1 d . . . . .
H72 H -0.082453 -0.104630 0.018522 0.035 Uiso 1 1 calc R U . . .
C73 C -0.0823(3) 0.0187(3) 0.0944(2) 0.0302(7) Uani 1 1 d . . . . .
C74 C -0.1819(3) -0.0336(3) 0.1060(2) 0.0305(7) Uani 1 1 d . . . . .
C75 C -0.2198(3) 0.0216(3) 0.1513(2) 0.0356(8) Uani 1 1 d . . . . .
H75 H -0.184202 0.088496 0.172325 0.043 Uiso 1 1 calc R U . . .
C76 C -0.3103(3) -0.0224(3) 0.1651(2) 0.0392(9) Uani 1 1 d . . . . .
H76 H -0.337029 0.014370 0.193664 0.047 Uiso 1 1 calc R U . . .
C77 C -0.3597(3) -0.1214(3) 0.1358(2) 0.0360(8) Uani 1 1 d . . . . .
C78 C -0.3255(3) -0.1786(3) 0.0897(3) 0.0366(8) Uani 1 1 d . . . . .
H78 H -0.361738 -0.245428 0.068842 0.044 Uiso 1 1 calc R U . . .
C79 C -0.2355(3) -0.1337(3) 0.0755(2) 0.0345(8) Uani 1 1 d . . . . .
H79 H -0.210725 -0.170928 0.045073 0.041 Uiso 1 1 calc R U . . .
C80 C 0.1316(3) -0.0573(3) 0.0673(2) 0.0293(7) Uani 1 1 d . . . . .
C81 C 0.2446(3) -0.0160(3) 0.1014(2) 0.0298(7) Uani 1 1 d . . . . .
C82 C 0.3004(3) -0.0762(3) 0.1082(3) 0.0371(8) Uani 1 1 d . . . . .
H82 H 0.374958 -0.049228 0.129507 0.045 Uiso 1 1 calc R U . . .
C83 C 0.2455(3) -0.1753(3) 0.0833(3) 0.0392(9) Uani 1 1 d . . . . .
H83 H 0.283022 -0.214608 0.086660 0.047 Uiso 1 1 calc R U . . .
C84 C 0.1355(3) -0.2154(3) 0.0537(2) 0.0361(8) Uani 1 1 d . . . . .
H84 H 0.098919 -0.281408 0.040267 0.043 Uiso 1 1 calc R U . . .
C85 C 0.0792(3) -0.1574(3) 0.0438(2) 0.0337(8) Uani 1 1 d . . . . .
H85 H 0.004591 -0.185754 0.020910 0.040 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'
Br Br -0.6763 1.2805 '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
C44 P1 C43 103.24(17) . . ?
C52 P1 C43 104.38(16) . . ?
C52 P1 C44 101.87(18) . . ?
C18 P2 C13 103.45(16) . . ?
C18 P2 C24 102.05(16) . . ?
C24 P2 C13 102.75(15) . . ?
C3 C2 H2 112.0 . . ?
C3 C2 C31 87.8(2) . . ?
C12 C2 H2 112.0 . . ?
C12 C2 C3 111.7(3) . . ?
C12 C2 C31 119.2(3) . . ?
C31 C2 H2 112.0 . . ?
C2 C3 H3 114.0 . . ?
C2 C3 C4 87.9(2) . . ?
C4 C3 H3 114.0 . . ?
C5 C3 C2 112.0(3) . . ?
C5 C3 H3 114.0 . . ?
C5 C3 C4 112.4(3) . . ?
C3 C4 H4 107.4 . . ?
C31 C4 C3 88.2(2) . . ?
C31 C4 H4 107.4 . . ?
C38 C4 C3 120.5(3) . . ?
C38 C4 H4 107.4 . . ?
C38 C4 C31 123.8(3) . . ?
O2 C5 C3 120.4(3) . . ?
O2 C5 C6 119.8(3) . . ?
C6 C5 C3 119.8(3) . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C11 119.4(3) . . ?
C11 C6 C5 117.5(3) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 Br2 119.4(3) . . ?
C8 C9 C10 122.5(4) . . ?
C10 C9 Br2 118.1(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C2 119.0(3) . . ?
C17 C12 C2 121.9(3) . . ?
C17 C12 C13 118.9(3) . . ?
C12 C13 P2 119.6(2) . . ?
C14 C13 P2 121.6(3) . . ?
C14 C13 C12 118.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.4(3) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 P2 117.0(3) . . ?
C23 C18 P2 124.7(3) . . ?
C23 C18 C19 118.3(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 P2 124.5(3) . . ?
C25 C24 C29 118.5(3) . . ?
C29 C24 P2 116.9(3) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
O1 C30 C31 120.0(3) . . ?
O1 C30 C32 120.5(3) . . ?
C32 C30 C31 119.4(3) . . ?
C2 C31 H31 108.2 . . ?
C4 C31 C2 89.5(2) . . ?
C4 C31 H31 108.2 . . ?
C30 C31 C2 122.9(3) . . ?
C30 C31 C4 118.2(3) . . ?
C30 C31 H31 108.2 . . ?
C33 C32 C30 122.5(3) . . ?
C33 C32 C37 119.4(3) . . ?
C37 C32 C30 118.1(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 Br1 120.3(4) . . ?
C36 C35 Br1 118.6(3) . . ?
C36 C35 C34 121.1(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C4 121.8(3) . . ?
C39 C38 C43 118.8(3) . . ?
C43 C38 C4 119.4(3) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.5(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.7(3) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 P1 118.8(3) . . ?
C42 C43 P1 122.3(3) . . ?
C42 C43 C38 118.7(3) . . ?
C45 C44 P1 125.7(3) . . ?
C45 C44 C49 116.6(5) . . ?
C45 C44 C51 114.0(6) . . ?
C49 C44 P1 114.7(4) . . ?
C51 C44 P1 116.3(5) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.1(4) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 122.1 . . ?
C46 C47 H47A 122.5 . . ?
C46 C47 C48 115.9(5) . . ?
C46 C47 C50 115.0(6) . . ?
C48 C47 H47 122.1 . . ?
C50 C47 H47A 122.5 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(7) . . ?
C49 C48 H48 120.4 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.1(8) . . ?
C48 C49 H49 119.9 . . ?
C47 C50 H50 121.4 . . ?
C51 C50 C47 117.1(10) . . ?
C51 C50 H50 121.4 . . ?
C44 C51 H51 120.5 . . ?
C50 C51 C44 119.0(10) . . ?
C50 C51 H51 120.5 . . ?
C53 C52 P1 117.1(3) . . ?
C53 C52 C57 118.1(4) . . ?
C57 C52 P1 124.7(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.1(4) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C52 C57 C56 120.6(4) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 P3 C65 102.22(18) . . ?
C59 P3 C81 103.13(17) . . ?
C65 P3 C81 99.92(18) . . ?
C60 C59 P3 118.3(3) . . ?
C64 C59 P3 122.5(3) . . ?
C64 C59 C60 118.4(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.9(4) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 119.6 . . ?
C63 C64 C59 120.9(4) . . ?
C63 C64 H64 119.6 . . ?
C66 C65 P3 117.5(4) . . ?
C70 C65 P3 123.7(4) . . ?
C70 C65 C66 118.8(5) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(6) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(6) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.4 . . ?
C70 C69 C68 119.2(6) . . ?
C70 C69 H69 120.4 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.9(6) . . ?
C69 C70 H70 119.5 . . ?
C72 C71 H71 109.2 2 . ?
C72 C71 H71 109.2 . . ?
C72 C71 C72 90.3(3) . 2 ?
C80 C71 H71 109.2 . . ?
C80 C71 C72 117.4(3) . 2 ?
C80 C71 C72 120.0(3) . . ?
C71 C72 C71 89.7(3) . 2 ?
C71 C72 H72 112.6 2 . ?
C71 C72 H72 112.6 . . ?
C73 C72 C71 113.7(3) . . ?
C73 C72 C71 113.9(3) . 2 ?
C73 C72 H72 112.6 . . ?
O3 C73 C72 120.3(3) . . ?
O3 C73 C74 120.1(3) . . ?
C74 C73 C72 119.6(3) . . ?
C75 C74 C73 117.7(3) . . ?
C79 C74 C73 123.1(3) . . ?
C79 C74 C75 119.1(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(4) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.8(4) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 Br3 118.4(3) . . ?
C76 C77 C78 122.4(3) . . ?
C78 C77 Br3 119.2(3) . . ?
C77 C78 H78 120.9 . . ?
C77 C78 C79 118.2(4) . . ?
C79 C78 H78 120.9 . . ?
C74 C79 H79 119.5 . . ?
C78 C79 C74 120.9(3) . . ?
C78 C79 H79 119.5 . . ?
C81 C80 C71 119.5(3) . . ?
C85 C80 C71 122.3(3) . . ?
C85 C80 C81 118.1(3) . . ?
C80 C81 P3 118.5(3) . . ?
C82 C81 P3 121.9(3) . . ?
C82 C81 C80 119.5(3) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.7(4) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.9(3) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0(4) . . ?
C85 C84 H84 120.0 . . ?
C80 C85 H85 119.2 . . ?
C84 C85 C80 121.7(3) . . ?
C84 C85 H85 119.2 . . ?
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
Br1 C35 1.895(4) . ?
Br2 C9 1.912(4) . ?
P1 C43 1.842(3) . ?
P1 C44 1.837(4) . ?
P1 C52 1.828(4) . ?
P2 C13 1.841(4) . ?
P2 C18 1.831(4) . ?
P2 C24 1.838(4) . ?
O1 C30 1.223(5) . ?
O2 C5 1.223(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.570(4) . ?
C2 C12 1.507(4) . ?
C2 C31 1.571(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.586(5) . ?
C3 C5 1.517(4) . ?
C4 H4 0.9800 . ?
C4 C31 1.540(4) . ?
C4 C38 1.500(5) . ?
C5 C6 1.494(5) . ?
C6 C7 1.393(5) . ?
C6 C11 1.395(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(6) . ?
C9 C10 1.389(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.412(5) . ?
C12 C17 1.398(5) . ?
C13 C14 1.401(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(5) . ?
C18 C23 1.393(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(5) . ?
C24 C29 1.404(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.502(5) . ?
C30 C32 1.501(5) . ?
C31 H31 0.9800 . ?
C32 C33 1.387(5) . ?
C32 C37 1.399(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(6) . ?
C35 C36 1.383(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(5) . ?
C38 C43 1.422(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(5) . ?
C44 C45 1.371(6) . ?
C44 C49 1.387(9) . ?
C44 C51 1.490(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.340(7) . ?
C47 H47 0.9300 . ?
C47 H47A 0.9300 . ?
C47 C48 1.468(12) . ?
C47 C50 1.476(18) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(11) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.386(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.390(5) . ?
C52 C57 1.396(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.386(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.367(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.400(6) . ?
C57 H57 0.9300 . ?
Br3 C77 1.897(4) . ?
P3 C59 1.830(4) . ?
P3 C65 1.839(4) . ?
P3 C81 1.850(4) . ?
O3 C73 1.222(5) . ?
C59 C60 1.399(6) . ?
C59 C64 1.391(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.397(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.368(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.397(7) . ?
C65 C70 1.387(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.350(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.404(11) . ?
C68 H68 0.9300 . ?
C68 C69 1.383(10) . ?
C69 H69 0.9300 . ?
C69 C70 1.381(7) . ?
C70 H70 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.582(5) 2 ?
C71 C72 1.555(5) . ?
C71 C80 1.514(5) . ?
C72 H72 0.9800 . ?
C72 C73 1.509(5) . ?
C73 C74 1.506(5) . ?
C74 C75 1.394(5) . ?
C74 C79 1.391(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.386(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.374(6) . ?
C77 C78 1.380(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.388(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.408(5) . ?
C80 C85 1.397(5) . ?
C81 C82 1.408(5) . ?
C82 H82 0.9300 . ?
C82 C83 1.386(6) . ?
C83 H83 0.9300 . ?
C83 C84 1.375(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.387(5) . ?
C85 H85 0.9300 . ?
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
Br1 C35 C36 C37 177.5(3) . . . . ?
Br2 C9 C10 C11 176.3(3) . . . . ?
P1 C44 C45 C46 178.9(3) . . . . ?
P1 C44 C49 C48 -179.1(8) . . . . ?
P1 C44 C51 C50 177.2(10) . . . . ?
P1 C52 C53 C54 179.3(3) . . . . ?
P1 C52 C57 C56 179.1(3) . . . . ?
P2 C13 C14 C15 -173.2(3) . . . . ?
P2 C18 C19 C20 -174.8(3) . . . . ?
P2 C18 C23 C22 176.0(3) . . . . ?
P2 C24 C25 C26 -176.9(3) . . . . ?
P2 C24 C29 C28 178.4(3) . . . . ?
O1 C30 C31 C2 122.3(4) . . . . ?
O1 C30 C31 C4 12.8(5) . . . . ?
O1 C30 C32 C33 177.2(4) . . . . ?
O1 C30 C32 C37 -0.2(5) . . . . ?
O2 C5 C6 C7 172.4(3) . . . . ?
O2 C5 C6 C11 -11.6(5) . . . . ?
C2 C3 C4 C31 -19.4(2) . . . . ?
C2 C3 C4 C38 -148.3(3) . . . . ?
C2 C3 C5 O2 25.3(4) . . . . ?
C2 C3 C5 C6 -153.6(3) . . . . ?
C2 C12 C13 P2 -14.5(4) . . . . ?
C2 C12 C13 C14 171.3(3) . . . . ?
C2 C12 C17 C16 -171.7(3) . . . . ?
C3 C2 C12 C13 -102.0(3) . . . . ?
C3 C2 C12 C17 72.3(4) . . . . ?
C3 C2 C31 C4 -19.6(2) . . . . ?
C3 C2 C31 C30 -143.3(3) . . . . ?
C3 C4 C31 C2 19.4(2) . . . . ?
C3 C4 C31 C30 147.0(3) . . . . ?
C3 C4 C38 C39 88.9(4) . . . . ?
C3 C4 C38 C43 -90.8(4) . . . . ?
C3 C5 C6 C7 -8.6(5) . . . . ?
C3 C5 C6 C11 167.3(3) . . . . ?
C4 C3 C5 O2 -71.8(4) . . . . ?
C4 C3 C5 C6 109.2(3) . . . . ?
C4 C38 C39 C40 -178.4(3) . . . . ?
C4 C38 C43 P1 4.0(4) . . . . ?
C4 C38 C43 C42 179.1(3) . . . . ?
C5 C3 C4 C31 93.6(3) . . . . ?
C5 C3 C4 C38 -35.4(4) . . . . ?
C5 C6 C7 C8 174.5(3) . . . . ?
C5 C6 C11 C10 -174.7(3) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C6 C11 C10 1.3(6) . . . . ?
C7 C8 C9 Br2 -176.3(3) . . . . ?
C7 C8 C9 C10 2.8(6) . . . . ?
C8 C9 C10 C11 -2.8(6) . . . . ?
C9 C10 C11 C6 0.7(6) . . . . ?
C11 C6 C7 C8 -1.4(6) . . . . ?
C12 C2 C3 C4 -101.6(3) . . . . ?
C12 C2 C3 C5 145.0(3) . . . . ?
C12 C2 C31 C4 94.1(3) . . . . ?
C12 C2 C31 C30 -29.7(4) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C13 P2 C18 C19 -158.1(3) . . . . ?
C13 P2 C18 C23 23.9(3) . . . . ?
C13 P2 C24 C25 -106.0(3) . . . . ?
C13 P2 C24 C29 77.2(3) . . . . ?
C13 C12 C17 C16 2.7(5) . . . . ?
C13 C14 C15 C16 2.3(6) . . . . ?
C14 C15 C16 C17 -2.9(6) . . . . ?
C15 C16 C17 C12 0.4(6) . . . . ?
C17 C12 C13 P2 171.0(3) . . . . ?
C17 C12 C13 C14 -3.2(5) . . . . ?
C18 P2 C13 C12 80.0(3) . . . . ?
C18 P2 C13 C14 -106.0(3) . . . . ?
C18 P2 C24 C25 1.0(3) . . . . ?
C18 P2 C24 C29 -175.8(3) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C19 C18 C23 C22 -1.9(5) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C21 C22 C23 2.8(6) . . . . ?
C21 C22 C23 C18 -1.1(5) . . . . ?
C23 C18 C19 C20 3.3(6) . . . . ?
C24 P2 C13 C12 -174.0(3) . . . . ?
C24 P2 C13 C14 0.0(3) . . . . ?
C24 P2 C18 C19 95.4(3) . . . . ?
C24 P2 C18 C23 -82.6(3) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C24 C29 C28 1.4(5) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C24 -1.9(6) . . . . ?
C29 C24 C25 C26 -0.2(5) . . . . ?
C30 C32 C33 C34 -179.3(4) . . . . ?
C30 C32 C37 C36 179.3(3) . . . . ?
C31 C2 C3 C4 19.0(2) . . . . ?
C31 C2 C3 C5 -94.4(3) . . . . ?
C31 C2 C12 C13 158.0(3) . . . . ?
C31 C2 C12 C17 -27.7(5) . . . . ?
C31 C4 C38 C39 -21.7(5) . . . . ?
C31 C4 C38 C43 158.5(3) . . . . ?
C31 C30 C32 C33 -1.9(5) . . . . ?
C31 C30 C32 C37 -179.3(3) . . . . ?
C32 C30 C31 C2 -58.7(4) . . . . ?
C32 C30 C31 C4 -168.1(3) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C32 C37 C36 1.8(5) . . . . ?
C33 C34 C35 Br1 -177.6(3) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C35 C36 C37 C32 -0.4(6) . . . . ?
C37 C32 C33 C34 -1.9(6) . . . . ?
C38 C4 C31 C2 145.6(3) . . . . ?
C38 C4 C31 C30 -86.7(4) . . . . ?
C38 C39 C40 C41 -1.2(6) . . . . ?
C39 C38 C43 P1 -175.8(3) . . . . ?
C39 C38 C43 C42 -0.6(5) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 P1 174.8(3) . . . . ?
C41 C42 C43 C38 -0.2(5) . . . . ?
C43 P1 C44 C45 77.8(4) . . . . ?
C43 P1 C44 C49 -122.4(6) . . . . ?
C43 P1 C44 C51 -78.5(7) . . . . ?
C43 P1 C52 C53 157.9(3) . . . . ?
C43 P1 C52 C57 -20.5(4) . . . . ?
C43 C38 C39 C40 1.3(5) . . . . ?
C44 P1 C43 C38 179.6(3) . . . . ?
C44 P1 C43 C42 4.6(3) . . . . ?
C44 P1 C52 C53 -94.9(3) . . . . ?
C44 P1 C52 C57 86.7(4) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C44 C49 C48 -17.4(13) . . . . ?
C45 C44 C51 C50 18.1(14) . . . . ?
C45 C46 C47 C48 -19.3(10) . . . . ?
C45 C46 C47 C50 30.4(11) . . . . ?
C46 C47 C48 C49 20.7(14) . . . . ?
C46 C47 C50 C51 -34.9(15) . . . . ?
C47 C48 C49 C44 -2.1(16) . . . . ?
C47 C50 C51 C44 10.4(18) . . . . ?
C49 C44 C45 C46 19.4(8) . . . . ?
C51 C44 C45 C46 -24.3(9) . . . . ?
C52 P1 C43 C38 -74.3(3) . . . . ?
C52 P1 C43 C42 110.7(3) . . . . ?
C52 P1 C44 C45 -30.3(4) . . . . ?
C52 P1 C44 C49 129.6(6) . . . . ?
C52 P1 C44 C51 173.4(7) . . . . ?
C52 C53 C54 C55 2.2(7) . . . . ?
C53 C52 C57 C56 0.7(6) . . . . ?
C53 C54 C55 C56 -0.8(7) . . . . ?
C54 C55 C56 C57 -0.6(7) . . . . ?
C55 C56 C57 C52 0.7(7) . . . . ?
C57 C52 C53 C54 -2.1(6) . . . . ?
Br3 C77 C78 C79 -178.2(3) . . . . ?
P3 C59 C60 C61 170.6(3) . . . . ?
P3 C59 C64 C63 -170.7(3) . . . . ?
P3 C65 C66 C67 178.5(4) . . . . ?
P3 C65 C70 C69 179.9(4) . . . . ?
P3 C81 C82 C83 174.6(3) . . . . ?
O3 C73 C74 C75 9.5(5) . . . . ?
O3 C73 C74 C79 -169.1(3) . . . . ?
C59 P3 C65 C66 118.8(3) . . . . ?
C59 P3 C65 C70 -63.0(4) . . . . ?
C59 P3 C81 C80 -162.5(3) . . . . ?
C59 P3 C81 C82 21.5(3) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C59 C64 C63 -0.7(6) . . . . ?
C60 C61 C62 C63 -0.7(6) . . . . ?
C61 C62 C63 C64 0.2(6) . . . . ?
C62 C63 C64 C59 0.5(6) . . . . ?
C64 C59 C60 C61 0.3(6) . . . . ?
C65 P3 C59 C60 163.1(3) . . . . ?
C65 P3 C59 C64 -27.0(4) . . . . ?
C65 P3 C81 C80 92.3(3) . . . . ?
C65 P3 C81 C82 -83.7(3) . . . . ?
C65 C66 C67 C68 2.1(8) . . . . ?
C66 C65 C70 C69 -1.9(7) . . . . ?
C66 C67 C68 C69 -2.7(9) . . . . ?
C67 C68 C69 C70 1.0(8) . . . . ?
C68 C69 C70 C65 1.3(8) . . . . ?
C70 C65 C66 C67 0.2(7) . . . . ?
C71 C72 C73 O3 31.2(4) . . . . ?
C71 C72 C73 O3 -69.6(4) 2 . . . ?
C71 C72 C73 C74 106.9(4) 2 . . . ?
C71 C72 C73 C74 -152.2(3) . . . . ?
C71 C80 C81 P3 8.2(4) . . . . ?
C71 C80 C81 C82 -175.7(3) . . . . ?
C71 C80 C85 C84 177.9(3) . . . . ?
C72 C71 C72 C71 0.003(1) 2 . . 2 ?
C72 C71 C72 C73 -116.1(3) 2 . . . ?
C72 C71 C80 C81 82.1(4) 2 . . . ?
C72 C71 C80 C81 -170.1(3) . . . . ?
C72 C71 C80 C85 12.3(5) . . . . ?
C72 C71 C80 C85 -95.5(4) 2 . . . ?
C72 C73 C74 C75 -167.1(3) . . . . ?
C72 C73 C74 C79 14.3(5) . . . . ?
C73 C74 C75 C76 -179.2(3) . . . . ?
C73 C74 C79 C78 178.4(3) . . . . ?
C74 C75 C76 C77 2.0(6) . . . . ?
C75 C74 C79 C78 -0.2(5) . . . . ?
C75 C76 C77 Br3 177.5(3) . . . . ?
C75 C76 C77 C78 -3.0(6) . . . . ?
C76 C77 C78 C79 2.3(6) . . . . ?
C77 C78 C79 C74 -0.6(6) . . . . ?
C79 C74 C75 C76 -0.5(5) . . . . ?
C80 C71 C72 C71 -122.3(4) . . . 2 ?
C80 C71 C72 C73 121.6(3) . . . . ?
C80 C81 C82 C83 -1.4(6) . . . . ?
C81 P3 C59 C60 59.7(3) . . . . ?
C81 P3 C59 C64 -130.4(3) . . . . ?
C81 P3 C65 C66 -135.3(3) . . . . ?
C81 P3 C65 C70 42.9(4) . . . . ?
C81 C80 C85 C84 0.3(5) . . . . ?
C81 C82 C83 C84 -1.6(6) . . . . ?
C82 C83 C84 C85 3.9(6) . . . . ?
C83 C84 C85 C80 -3.3(6) . . . . ?
C85 C80 C81 P3 -174.1(3) . . . . ?
C85 C80 C81 C82 2.0(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.199 0.287 0.123 40.2 6.5 ?
2 0.801 0.713 0.877 40.2 6.7 ?
