#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:21:58 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247605.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_7247605
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         'C32 H28 Br O4 P'
_chemical_formula_sum            'C32 H28 Br O4 P'
_chemical_formula_weight         587.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-11-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-24 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.321(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1054(10)
_cell_length_b                   11.2350(3)
_cell_length_c                   24.6803(12)
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      73.0080
_cell_measurement_theta_min      2.4110
_cell_volume                     5616.3(4)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  27.00   1.00    1.00    --   41.11 -99.00  60.00   26
  2  ω     50.00 109.00   1.00    2.00    --  106.95 -95.00  30.00   59
  3  ω     61.00 140.00   1.00    2.00    --  106.95 -77.00  90.00   79
  4  ω     42.00 132.00   1.00    2.00    --  106.95 -45.00  30.00   90
  5  ω     80.00 178.00   1.00    2.00    --  106.95  30.00-150.00   98
  6  ω    147.00 172.00   1.00    2.00    --  106.95 100.00  -7.00   25
  7  ω     26.00  96.00   1.00    2.00    --  106.95 -95.00 -90.00   70
  8  ω    -89.00 -21.00   1.00    1.00    --  -41.11 -57.00  90.00   68
  9  ω   -115.00 -20.00   1.00    1.00    --  -41.11 -38.00-180.00   95
 10  ω    -93.00 -34.00   1.00    1.00    --  -41.11 125.00  90.00   59
;
_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      0.0546729000
_diffrn_orient_matrix_UB_12      0.0033369000
_diffrn_orient_matrix_UB_13      -0.0302622000
_diffrn_orient_matrix_UB_21      0.0487184000
_diffrn_orient_matrix_UB_22      0.0500367000
_diffrn_orient_matrix_UB_23      0.0538653000
_diffrn_orient_matrix_UB_31      0.0205459000
_diffrn_orient_matrix_UB_32      -0.1275993000
_diffrn_orient_matrix_UB_33      0.0203295000
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.671
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59820
_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    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1233P)²+4.2337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7356
_reflns_number_total             11000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc03165a2.cif
_cod_data_source_block           lcy-10
_cod_depositor_comments
'Adding full bibliography for 7247605--7247608.cif.'
_cod_database_code               7247605
_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   0.785
_shelx_estimated_absorpt_t_min   0.677
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.756(4)
 0.244(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O3-C30 \\sim O3-C0
 with sigma of 0.02
 C30-C31 \\sim C0-C34
 with sigma of 0.02
 O3-C31 \\sim O3-C34
 with sigma of 0.04
4. Rigid body (RIGU) restrains
 O00C, C020, C024
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O00C, C024, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, C0, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C024)=Sof(H02C)=Sof(H02D)=Sof(H02E)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C0)=
 Sof(H0A)=Sof(H0B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(C020)=Sof(H02A)=Sof(H02B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00L(H00L), C13(H13), C14(H14), C15(H15)
6.b Secondary CH2 refined with riding coordinates:
 C013(H01C,H01D), C020(H02A,H02B), C32(H32A,H32B), C0(H0A,H0B), C22(H22A,H22B),
  C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C01A(H01A), C01B(H01B), C01H(H01H), C01I(H01I), C01K(H01K),
 C01N(H01N), C01Q(H01Q), C01S(H01S), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C010(H010), C015(H015), C017(H017), C018(H018), C021(H021), C2(H2),
  C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29)
6.d Idealised Me refined as rotating group:
 C024(H02C,H02D,H02E), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C34(H34A,H34B,
 H34C)
;
_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 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.583
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br00 Br 0.36144(8) 0.87362(10) 0.30204(5) 0.1481(6) Uani 1 1 d . . . . .
P003 P 0.22033(6) 0.09334(9) 0.50385(5) 0.0407(3) Uani 1 1 d . . . . .
O00A O 0.3314(2) 0.2709(4) 0.31003(19) 0.0726(11) Uani 1 1 d . . . . .
O00C O 0.37056(18) 0.0970(4) 0.4330(2) 0.0746(12) Uani 1 1 d . . . . .
O006 O 0.21873(19) -0.0379(3) 0.49516(16) 0.0586(9) Uani 1 1 d . . . . .
O008 O 0.34148(18) 0.2848(3) 0.43972(18) 0.0628(10) Uani 1 1 d . . . . .
C00D C 0.2987(2) 0.1436(4) 0.54951(19) 0.0405(9) Uani 1 1 d . . . . .
C00E C 0.2242(2) 0.1794(4) 0.3440(2) 0.0477(10) Uani 1 1 d . . . . .
H00E H 0.238783 0.131040 0.316761 0.057 Uiso 1 1 calc R U . . .
C00I C 0.1419(2) 0.1574(4) 0.39343(19) 0.0407(9) Uani 1 1 d . . . . .
C00J C 0.2073(2) 0.1770(4) 0.43821(18) 0.0396(9) Uani 1 1 d . . . . .
H00J H 0.212950 0.262157 0.446881 0.048 Uiso 1 1 calc R U . . .
C00K C 0.3265(2) 0.1831(4) 0.4284(2) 0.0446(10) Uani 1 1 d . . . . .
C00L C 0.2577(2) 0.1375(4) 0.40562(19) 0.0414(9) Uani 1 1 d . . . . .
H00L H 0.259342 0.050289 0.405730 0.050 Uiso 1 1 calc R U . . .
C00N C 0.1527(2) 0.1548(4) 0.3403(2) 0.0474(10) Uani 1 1 d . . . . .
C00P C 0.1573(2) 0.1397(5) 0.53639(19) 0.0491(11) Uani 1 1 d . . . . .
C00S C 0.3435(3) 0.0559(5) 0.5756(2) 0.0557(12) Uani 1 1 d . . . . .
H00S H 0.333481 -0.024218 0.568460 0.067 Uiso 1 1 calc R U . . .
C01A C 0.0271(2) 0.1299(5) 0.3499(2) 0.0606(14) Uani 1 1 d . . . . .
H01A H -0.015666 0.122075 0.352891 0.073 Uiso 1 1 calc R U . . .
C01B C 0.2682(3) 0.5644(5) 0.3261(2) 0.0612(14) Uani 1 1 d . . . . .
H01B H 0.229598 0.543950 0.335035 0.073 Uiso 1 1 calc R U . . .
C01C C 0.3091(3) 0.4749(6) 0.3174(2) 0.0603(14) Uani 1 1 d . . . . .
C01H C 0.1009(3) 0.1382(6) 0.2920(2) 0.0618(14) Uani 1 1 d . . . . .
H01H H 0.108296 0.135845 0.256580 0.074 Uiso 1 1 calc R U . . .
C01I C 0.0374(3) 0.1253(6) 0.2976(2) 0.0646(15) Uani 1 1 d . . . . .
H01I H 0.001990 0.113495 0.265716 0.078 Uiso 1 1 calc R U . . .
C01K C 0.3752(3) 0.2933(5) 0.5965(3) 0.0679(15) Uani 1 1 d . . . . .
H01K H 0.386319 0.373148 0.603124 0.081 Uiso 1 1 calc R U . . .
C01N C 0.1150(3) 0.0505(7) 0.5449(3) 0.0731(18) Uani 1 1 d . . . . .
H01N H 0.120118 -0.028128 0.535133 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.4038(3) 0.0899(6) 0.6127(3) 0.0731(17) Uani 1 1 d . . . . .
H01Q H 0.433976 0.031974 0.630453 0.088 Uiso 1 1 calc R U . . .
C01S C 0.4187(3) 0.2055(7) 0.6230(3) 0.0752(17) Uani 1 1 d . . . . .
H01S H 0.458775 0.226624 0.648336 0.090 Uiso 1 1 calc R U . . .
C01T C 0.3407(5) 0.7132(8) 0.3089(3) 0.093(2) Uani 1 1 d . . . . .
C01W C 0.0992(3) 0.2856(8) 0.5760(3) 0.089(2) Uani 1 1 d . . . . .
H01W H 0.094025 0.363784 0.586351 0.107 Uiso 1 1 calc R U . . .
C01X C 0.0639(3) 0.0838(10) 0.5687(3) 0.103(3) Uani 1 1 d . . . . .
H01X H 0.034171 0.026888 0.573892 0.123 Uiso 1 1 calc R U . . .
C01Y C 0.3676(3) 0.5064(7) 0.3044(3) 0.0762(18) Uani 1 1 d . . . . .
H01Y H 0.396071 0.447497 0.298750 0.091 Uiso 1 1 calc R U . . .
C01Z C 0.0581(4) 0.2000(11) 0.5844(3) 0.105(3) Uani 1 1 d . . . . .
H01Z H 0.025211 0.219887 0.601125 0.126 Uiso 1 1 calc R U . . .
C010 C 0.2826(4) 0.6825(6) 0.3220(3) 0.0777(18) Uani 1 1 d . . . . .
H010 H 0.254168 0.741243 0.327842 0.093 Uiso 1 1 calc R U . . .
C013 C 0.2320(2) 0.3118(5) 0.3339(2) 0.0517(11) Uani 1 1 d . . . . .
H01C H 0.195052 0.337073 0.302803 0.062 Uiso 1 1 calc R U . . .
H01D H 0.229465 0.355089 0.367205 0.062 Uiso 1 1 calc R U . . .
C014 C 0.2950(3) 0.3466(5) 0.3207(2) 0.0566(13) Uani 1 1 d . . . . .
C015 C 0.0790(2) 0.1461(5) 0.3988(2) 0.0503(11) Uani 1 1 d . . . . .
H015 H 0.071307 0.149050 0.434054 0.060 Uiso 1 1 calc R U . . .
C017 C 0.3151(2) 0.2619(4) 0.5602(2) 0.0509(11) Uani 1 1 d . . . . .
H017 H 0.285430 0.320798 0.542691 0.061 Uiso 1 1 calc R U . . .
C018 C 0.1496(3) 0.2566(6) 0.5515(2) 0.0602(13) Uani 1 1 d . . . . .
H018 H 0.177795 0.315554 0.545460 0.072 Uiso 1 1 calc R U . . .
C020 C 0.4369(12) 0.117(3) 0.4587(16) 0.072(6) Uani 0.41(3) 1 d . . P A 1
H02A H 0.459211 0.044718 0.474757 0.087 Uiso 0.41(3) 1 calc R U P A 1
H02B H 0.442895 0.176820 0.488238 0.087 Uiso 0.41(3) 1 calc R U P A 1
C021 C 0.3827(4) 0.6243(8) 0.3002(3) 0.095(3) Uani 1 1 d . . . . .
H021 H 0.421322 0.644989 0.291313 0.114 Uiso 1 1 calc R U . . .
C024 C 0.4763(7) 0.088(2) 0.4151(9) 0.111(6) Uani 0.59(3) 1 d . . P A 2
H02C H 0.455871 0.105737 0.375990 0.167 Uiso 0.59(3) 1 calc R U P A 2
H02D H 0.475632 0.003727 0.420930 0.167 Uiso 0.59(3) 1 calc R U P A 2
H02E H 0.521125 0.115751 0.425523 0.167 Uiso 0.59(3) 1 calc R U P A 2
C32 C 0.4421(9) 0.144(2) 0.4477(13) 0.093(7) Uani 0.59(3) 1 d . . P A 2
H32A H 0.441671 0.229487 0.441127 0.112 Uiso 0.59(3) 1 calc R U P A 2
H32B H 0.463972 0.130098 0.487359 0.112 Uiso 0.59(3) 1 calc R U P A 2
C33 C 0.4635(13) 0.164(3) 0.4083(12) 0.103(9) Uani 0.41(3) 1 d . . P A 1
H33A H 0.447908 0.112963 0.376176 0.154 Uiso 0.41(3) 1 calc R U P A 1
H33B H 0.510893 0.164199 0.419925 0.154 Uiso 0.41(3) 1 calc R U P A 1
H33C H 0.447742 0.243653 0.398392 0.154 Uiso 0.41(3) 1 calc R U P A 1
Br1 Br 0.35735(6) 1.37874(9) 0.75207(5) 0.1233(4) Uani 1 1 d . . . . .
P1 P 0.21828(6) 0.59345(9) 0.48211(5) 0.0427(3) Uani 1 1 d . . . . .
O1 O 0.21283(17) 0.4618(3) 0.48881(15) 0.0521(8) Uani 1 1 d . . . . .
O2 O 0.34325(19) 0.7841(3) 0.60185(17) 0.0609(9) Uani 1 1 d . . . . .
O3 O 0.37243(18) 0.5976(4) 0.6289(2) 0.0771(12) Uani 1 1 d D . . . .
O4 O 0.3333(2) 0.7750(4) 0.72904(16) 0.0679(10) Uani 1 1 d . . . . .
C0 C 0.4421(6) 0.624(2) 0.6318(10) 0.101(6) Uani 0.59(3) 1 d D . P A 2
H0A H 0.465021 0.553248 0.625256 0.122 Uiso 0.59(3) 1 calc R U P A 2
H0B H 0.444910 0.684576 0.604509 0.122 Uiso 0.59(3) 1 calc R U P A 2
C00R C 0.3283(2) 0.6831(4) 0.6086(2) 0.0474(10) Uani 1 1 d . . . . .
C1 C 0.1565(2) 0.6464(4) 0.41999(19) 0.0446(10) Uani 1 1 d . . . . .
C2 C 0.1469(3) 0.7651(5) 0.4055(2) 0.0576(12) Uani 1 1 d . . . . .
H2 H 0.172434 0.823003 0.428629 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0992(3) 0.7982(6) 0.3565(2) 0.0647(14) Uani 1 1 d . . . . .
H3 H 0.092922 0.878343 0.347052 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0616(3) 0.7143(6) 0.3222(2) 0.0665(15) Uani 1 1 d . . . . .
H4 H 0.030575 0.737140 0.288966 0.080 Uiso 1 1 calc R U . . .
C5 C 0.0695(3) 0.5949(6) 0.3367(2) 0.0685(16) Uani 1 1 d . . . . .
H5 H 0.042794 0.537948 0.313984 0.082 Uiso 1 1 calc R U . . .
C6 C 0.1173(2) 0.5605(5) 0.3853(2) 0.0551(12) Uani 1 1 d . . . . .
H6 H 0.123227 0.480365 0.394687 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2981(2) 0.6372(4) 0.4748(2) 0.0458(10) Uani 1 1 d . . . . .
C8 C 0.3161(3) 0.7548(4) 0.4687(2) 0.0546(12) Uani 1 1 d . . . . .
H8 H 0.287504 0.816655 0.470669 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3764(3) 0.7789(5) 0.4599(3) 0.0662(15) Uani 1 1 d . . . . .
H9 H 0.388476 0.857232 0.455758 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4192(3) 0.6872(6) 0.4570(3) 0.0742(17) Uani 1 1 d . . . . .
H10 H 0.459392 0.703699 0.450121 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4020(3) 0.5721(6) 0.4644(3) 0.0719(16) Uani 1 1 d . . . . .
H11 H 0.431189 0.510594 0.463543 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3419(2) 0.5467(5) 0.4731(2) 0.0584(13) Uani 1 1 d . . . . .
H12 H 0.330688 0.468117 0.477978 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2081(2) 0.6776(4) 0.54169(18) 0.0421(9) Uani 1 1 d . . . . .
H13 H 0.213302 0.762656 0.535304 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2592(2) 0.6387(4) 0.59854(19) 0.0429(10) Uani 1 1 d . . . . .
H14 H 0.260739 0.551566 0.599298 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2264(2) 0.6801(4) 0.6440(2) 0.0488(11) Uani 1 1 d . . . . .
H15 H 0.241851 0.632417 0.678458 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1551(2) 0.6549(4) 0.6149(2) 0.0486(11) Uani 1 1 d . . . . .
C17 C 0.1433(2) 0.6570(4) 0.5564(2) 0.0437(10) Uani 1 1 d . . . . .
C18 C 0.0797(3) 0.6440(5) 0.5215(2) 0.0593(13) Uani 1 1 d . . . . .
H18 H 0.071149 0.647702 0.482463 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0283(3) 0.6250(6) 0.5464(3) 0.0680(16) Uani 1 1 d . . . . .
H19 H -0.014648 0.614157 0.523708 0.082 Uiso 1 1 calc R U . . .
C20 C 0.0411(3) 0.6224(5) 0.6042(3) 0.0652(15) Uani 1 1 d . . . . .
H20 H 0.006607 0.609833 0.620100 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1041(3) 0.6381(5) 0.6390(3) 0.0612(13) Uani 1 1 d . . . . .
H21 H 0.112123 0.637409 0.678062 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2339(2) 0.8135(4) 0.6574(2) 0.0495(11) Uani 1 1 d . . . . .
H22A H 0.231533 0.855929 0.622657 0.059 Uiso 1 1 calc R U . . .
H22B H 0.196534 0.838865 0.670168 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2963(2) 0.8504(5) 0.7010(2) 0.0516(11) Uani 1 1 d . . . . .
C24 C 0.3092(2) 0.9786(5) 0.71117(19) 0.0496(11) Uani 1 1 d . . . . .
C25 C 0.2681(2) 1.0678(5) 0.6817(2) 0.0510(11) Uani 1 1 d . . . . .
H25 H 0.230254 1.046660 0.653518 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2819(3) 1.1870(5) 0.6931(2) 0.0640(14) Uani 1 1 d . . . . .
H26 H 0.253768 1.245357 0.672812 0.077 Uiso 1 1 calc R U . . .
C27 C 0.3382(3) 1.2180(6) 0.7351(3) 0.0732(17) Uani 1 1 d . . . . .
C28 C 0.3797(3) 1.1308(7) 0.7649(3) 0.0749(18) Uani 1 1 d . . . . .
H28 H 0.417736 1.152570 0.792729 0.090 Uiso 1 1 calc R U . . .
C29 C 0.3655(3) 1.0116(6) 0.7539(2) 0.0631(14) Uani 1 1 d . . . . .
H29 H 0.393279 0.953610 0.774912 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4404(7) 0.641(2) 0.6549(10) 0.072(5) Uani 0.41(3) 1 d D . P A 1
H30A H 0.468676 0.614843 0.632259 0.086 Uiso 0.41(3) 1 calc R U P A 1
H30B H 0.440373 0.727230 0.655199 0.086 Uiso 0.41(3) 1 calc R U P A 1
C31 C 0.4662(8) 0.598(3) 0.7112(8) 0.095(7) Uani 0.41(3) 1 d D . P A 1
H31A H 0.481216 0.517508 0.710336 0.143 Uiso 0.41(3) 1 calc R U P A 1
H31B H 0.432208 0.600174 0.730196 0.143 Uiso 0.41(3) 1 calc R U P A 1
H31C H 0.502429 0.647211 0.731101 0.143 Uiso 0.41(3) 1 calc R U P A 1
C34 C 0.4689(9) 0.667(3) 0.6889(12) 0.149(10) Uani 0.59(3) 1 d D . P A 2
H34A H 0.506697 0.716217 0.690852 0.224 Uiso 0.59(3) 1 calc R U P A 2
H34B H 0.481750 0.600743 0.714051 0.224 Uiso 0.59(3) 1 calc R U P A 2
H34C H 0.435982 0.713016 0.699636 0.224 Uiso 0.59(3) 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'
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
O006 P003 C00D 112.2(2) . . ?
O006 P003 C00J 113.0(2) . . ?
O006 P003 C00P 111.0(2) . . ?
C00D P003 C00J 106.0(2) . . ?
C00D P003 C00P 106.9(2) . . ?
C00P P003 C00J 107.4(2) . . ?
C00K O00C C020 120.9(15) . . ?
C00K O00C C32 112.7(11) . . ?
C00S C00D P003 116.8(4) . . ?
C017 C00D P003 123.8(3) . . ?
C017 C00D C00S 119.4(4) . . ?
C00L C00E H00E 111.0 . . ?
C00N C00E H00E 111.0 . . ?
C00N C00E C00L 100.1(4) . . ?
C00N C00E C013 108.7(4) . . ?
C013 C00E H00E 111.0 . . ?
C013 C00E C00L 114.5(4) . . ?
C00N C00I C00J 109.3(4) . . ?
C015 C00I C00J 130.2(4) . . ?
C015 C00I C00N 120.4(4) . . ?
P003 C00J H00J 109.3 . . ?
C00I C00J P003 116.7(3) . . ?
C00I C00J H00J 109.3 . . ?
C00I C00J C00L 101.2(3) . . ?
C00L C00J P003 110.8(3) . . ?
C00L C00J H00J 109.3 . . ?
O00C C00K C00L 111.5(4) . . ?
O008 C00K O00C 122.9(4) . . ?
O008 C00K C00L 125.5(4) . . ?
C00E C00L C00J 103.1(3) . . ?
C00E C00L H00L 108.1 . . ?
C00J C00L H00L 108.1 . . ?
C00K C00L C00E 113.0(4) . . ?
C00K C00L C00J 116.0(4) . . ?
C00K C00L H00L 108.1 . . ?
C00I C00N C00E 111.3(4) . . ?
C01H C00N C00E 127.6(4) . . ?
C01H C00N C00I 120.9(4) . . ?
C01N C00P P003 116.1(5) . . ?
C018 C00P P003 123.2(4) . . ?
C018 C00P C01N 120.7(5) . . ?
C00D C00S H00S 120.5 . . ?
C00D C00S C01Q 119.0(5) . . ?
C01Q C00S H00S 120.5 . . ?
C01I C01A H01A 119.1 . . ?
C01I C01A C015 121.7(5) . . ?
C015 C01A H01A 119.1 . . ?
C01C C01B H01B 119.0 . . ?
C010 C01B H01B 119.0 . . ?
C010 C01B C01C 122.1(6) . . ?
C01B C01C C01Y 118.7(6) . . ?
C01B C01C C014 123.8(5) . . ?
C01Y C01C C014 117.5(6) . . ?
C00N C01H H01H 120.7 . . ?
C00N C01H C01I 118.5(5) . . ?
C01I C01H H01H 120.7 . . ?
C01A C01I C01H 120.2(5) . . ?
C01A C01I H01I 119.9 . . ?
C01H C01I H01I 119.9 . . ?
C01S C01K H01K 120.2 . . ?
C017 C01K H01K 120.2 . . ?
C017 C01K C01S 119.6(6) . . ?
C00P C01N H01N 121.1 . . ?
C00P C01N C01X 117.8(7) . . ?
C01X C01N H01N 121.1 . . ?
C00S C01Q H01Q 119.6 . . ?
C01S C01Q C00S 120.7(5) . . ?
C01S C01Q H01Q 119.6 . . ?
C01K C01S H01S 119.6 . . ?
C01Q C01S C01K 120.7(5) . . ?
C01Q C01S H01S 119.6 . . ?
C010 C01T Br00 120.1(8) . . ?
C021 C01T Br00 120.0(6) . . ?
C021 C01T C010 119.9(7) . . ?
C01Z C01W H01W 120.0 . . ?
C01Z C01W C018 119.9(8) . . ?
C018 C01W H01W 120.0 . . ?
C01N C01X H01X 119.8 . . ?
C01Z C01X C01N 120.4(7) . . ?
C01Z C01X H01X 119.8 . . ?
C01C C01Y H01Y 120.1 . . ?
C021 C01Y C01C 119.9(7) . . ?
C021 C01Y H01Y 120.1 . . ?
C01W C01Z C01X 121.4(7) . . ?
C01W C01Z H01Z 119.3 . . ?
C01X C01Z H01Z 119.3 . . ?
C01B C010 C01T 118.9(8) . . ?
C01B C010 H010 120.5 . . ?
C01T C010 H010 120.5 . . ?
C00E C013 H01C 108.4 . . ?
C00E C013 H01D 108.4 . . ?
H01C C013 H01D 107.4 . . ?
C014 C013 C00E 115.6(4) . . ?
C014 C013 H01C 108.4 . . ?
C014 C013 H01D 108.4 . . ?
O00A C014 C01C 121.1(5) . . ?
O00A C014 C013 120.8(5) . . ?
C01C C014 C013 118.0(5) . . ?
C00I C015 C01A 118.2(5) . . ?
C00I C015 H015 120.9 . . ?
C01A C015 H015 120.9 . . ?
C00D C017 H017 119.8 . . ?
C01K C017 C00D 120.5(5) . . ?
C01K C017 H017 119.8 . . ?
C00P C018 C01W 119.8(6) . . ?
C00P C018 H018 120.1 . . ?
C01W C018 H018 120.1 . . ?
O00C C020 H02A 111.1 . . ?
O00C C020 H02B 111.1 . . ?
O00C C020 C33 103(2) . . ?
H02A C020 H02B 109.1 . . ?
C33 C020 H02A 111.1 . . ?
C33 C020 H02B 111.1 . . ?
C01T C021 H021 119.7 . . ?
C01Y C021 C01T 120.5(7) . . ?
C01Y C021 H021 119.7 . . ?
H02C C024 H02D 109.5 . . ?
H02C C024 H02E 109.5 . . ?
H02D C024 H02E 109.5 . . ?
C32 C024 H02C 109.5 . . ?
C32 C024 H02D 109.5 . . ?
C32 C024 H02E 109.5 . . ?
O00C C32 H32A 109.7 . . ?
O00C C32 H32B 109.7 . . ?
C024 C32 O00C 110.0(18) . . ?
C024 C32 H32A 109.7 . . ?
C024 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C020 C33 H33A 109.5 . . ?
C020 C33 H33B 109.5 . . ?
C020 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 P1 C1 111.0(2) . . ?
O1 P1 C7 112.5(2) . . ?
O1 P1 C13 113.3(2) . . ?
C1 P1 C13 107.1(2) . . ?
C7 P1 C1 107.2(2) . . ?
C7 P1 C13 105.4(2) . . ?
C00R O3 C0 116.9(11) . . ?
C00R O3 C30 114.6(10) . . ?
O3 C0 H0A 111.1 . . ?
O3 C0 H0B 111.1 . . ?
H0A C0 H0B 109.1 . . ?
C34 C0 O3 103.1(14) . . ?
C34 C0 H0A 111.1 . . ?
C34 C0 H0B 111.1 . . ?
O2 C00R O3 123.3(5) . . ?
O2 C00R C14 125.0(4) . . ?
O3 C00R C14 111.6(4) . . ?
C2 C1 P1 123.6(4) . . ?
C2 C1 C6 119.4(5) . . ?
C6 C1 P1 117.0(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 123.8(4) . . ?
C12 C7 P1 116.9(4) . . ?
C12 C7 C8 119.3(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
P1 C13 H13 109.5 . . ?
C14 C13 P1 111.8(3) . . ?
C14 C13 H13 109.5 . . ?
C17 C13 P1 115.6(3) . . ?
C17 C13 H13 109.5 . . ?
C17 C13 C14 100.5(4) . . ?
C00R C14 C13 116.7(4) . . ?
C00R C14 H14 107.8 . . ?
C00R C14 C15 113.3(4) . . ?
C13 C14 H14 107.8 . . ?
C15 C14 C13 103.2(3) . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15 111.0 . . ?
C16 C15 C14 100.9(4) . . ?
C16 C15 H15 111.0 . . ?
C16 C15 C22 108.4(4) . . ?
C22 C15 C14 114.2(4) . . ?
C22 C15 H15 111.0 . . ?
C17 C16 C15 110.9(4) . . ?
C21 C16 C15 128.1(5) . . ?
C21 C16 C17 120.9(5) . . ?
C16 C17 C13 109.7(4) . . ?
C18 C17 C13 130.2(4) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(5) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 120.6 . . ?
C20 C21 C16 118.8(5) . . ?
C20 C21 H21 120.6 . . ?
C15 C22 H22A 108.3 . . ?
C15 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C15 116.1(4) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
O4 C23 C22 120.2(5) . . ?
O4 C23 C24 121.4(5) . . ?
C24 C23 C22 118.3(4) . . ?
C25 C24 C23 123.8(4) . . ?
C25 C24 C29 118.5(5) . . ?
C29 C24 C23 117.7(5) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(5) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 118.9(6) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 Br1 119.7(6) . . ?
C28 C27 Br1 120.1(5) . . ?
C28 C27 C26 120.2(6) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.7(6) . . ?
C28 C29 H29 120.1 . . ?
O3 C30 H30A 109.3 . . ?
O3 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 O3 111.7(14) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C0 C34 H34A 109.5 . . ?
C0 C34 H34B 109.5 . . ?
C0 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Br00 C01T 1.874(7) . ?
P003 O006 1.489(3) . ?
P003 C00D 1.810(5) . ?
P003 C00J 1.826(4) . ?
P003 C00P 1.812(5) . ?
O00A C014 1.224(7) . ?
O00C C00K 1.324(6) . ?
O00C C020 1.38(2) . ?
O00C C32 1.546(17) . ?
O008 C00K 1.198(6) . ?
C00D C00S 1.393(6) . ?
C00D C017 1.380(6) . ?
C00E H00E 0.9800 . ?
C00E C00L 1.558(7) . ?
C00E C00N 1.510(7) . ?
C00E C013 1.525(7) . ?
C00I C00J 1.523(6) . ?
C00I C00N 1.394(6) . ?
C00I C015 1.376(6) . ?
C00J H00J 0.9800 . ?
C00J C00L 1.567(6) . ?
C00K C00L 1.493(6) . ?
C00L H00L 0.9800 . ?
C00N C01H 1.386(7) . ?
C00P C01N 1.397(8) . ?
C00P C018 1.388(8) . ?
C00S H00S 0.9300 . ?
C00S C01Q 1.395(8) . ?
C01A H01A 0.9300 . ?
C01A C01I 1.370(8) . ?
C01A C015 1.395(7) . ?
C01B H01B 0.9300 . ?
C01B C01C 1.382(8) . ?
C01B C010 1.372(8) . ?
C01C C01Y 1.405(7) . ?
C01C C014 1.479(8) . ?
C01H H01H 0.9300 . ?
C01H C01I 1.392(8) . ?
C01I H01I 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01S 1.382(9) . ?
C01K C017 1.377(7) . ?
C01N H01N 0.9300 . ?
C01N C01X 1.416(11) . ?
C01Q H01Q 0.9300 . ?
C01Q C01S 1.343(10) . ?
C01S H01S 0.9300 . ?
C01T C010 1.395(11) . ?
C01T C021 1.393(12) . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.350(12) . ?
C01W C018 1.401(8) . ?
C01X H01X 0.9300 . ?
C01X C01Z 1.376(13) . ?
C01Y H01Y 0.9300 . ?
C01Y C021 1.374(10) . ?
C01Z H01Z 0.9300 . ?
C010 H010 0.9300 . ?
C013 H01C 0.9700 . ?
C013 H01D 0.9700 . ?
C013 C014 1.506(7) . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C33 1.59(5) . ?
C021 H021 0.9300 . ?
C024 H02C 0.9600 . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C024 C32 1.38(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Br1 C27 1.871(7) . ?
P1 O1 1.496(3) . ?
P1 C1 1.811(5) . ?
P1 C7 1.811(5) . ?
P1 C13 1.811(5) . ?
O2 C00R 1.201(6) . ?
O3 C0 1.482(12) . ?
O3 C00R 1.334(6) . ?
O3 C30 1.479(14) . ?
O4 C23 1.225(6) . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
C0 C34 1.44(2) . ?
C00R C14 1.494(7) . ?
C1 C2 1.381(7) . ?
C1 C6 1.397(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(7) . ?
C7 C12 1.384(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.572(6) . ?
C13 C17 1.528(6) . ?
C14 H14 0.9800 . ?
C14 C15 1.546(7) . ?
C15 H15 0.9800 . ?
C15 C16 1.500(7) . ?
C15 C22 1.534(7) . ?
C16 C17 1.395(7) . ?
C16 C21 1.383(7) . ?
C17 C18 1.383(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(8) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.507(7) . ?
C23 C24 1.474(8) . ?
C24 C25 1.390(7) . ?
C24 C29 1.400(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(9) . ?
C27 C28 1.380(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(9) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.43(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
Br00 C01T C010 C01B 179.2(5) . . . . ?
Br00 C01T C021 C01Y -179.2(5) . . . . ?
P003 C00D C00S C01Q -177.9(4) . . . . ?
P003 C00D C017 C01K 178.5(4) . . . . ?
P003 C00J C00L C00E 159.8(3) . . . . ?
P003 C00J C00L C00K -76.2(4) . . . . ?
P003 C00P C01N C01X -178.3(4) . . . . ?
P003 C00P C018 C01W 179.3(4) . . . . ?
O00C C00K C00L C00E -108.8(5) . . . . ?
O00C C00K C00L C00J 132.4(4) . . . . ?
O006 P003 C00D C00S -7.3(5) . . . . ?
O006 P003 C00D C017 173.8(4) . . . . ?
O006 P003 C00J C00I 60.7(4) . . . . ?
O006 P003 C00J C00L -54.3(4) . . . . ?
O006 P003 C00P C01N -4.1(4) . . . . ?
O006 P003 C00P C018 177.1(4) . . . . ?
O008 C00K C00L C00E 68.9(6) . . . . ?
O008 C00K C00L C00J -49.9(7) . . . . ?
C00D P003 C00J C00I -176.0(3) . . . . ?
C00D P003 C00J C00L 69.0(3) . . . . ?
C00D P003 C00P C01N -126.7(4) . . . . ?
C00D P003 C00P C018 54.4(5) . . . . ?
C00D C00S C01Q C01S -0.3(9) . . . . ?
C00E C00N C01H C01I -175.2(5) . . . . ?
C00E C013 C014 O00A 11.3(7) . . . . ?
C00E C013 C014 C01C -172.6(4) . . . . ?
C00I C00J C00L C00E 35.4(4) . . . . ?
C00I C00J C00L C00K 159.4(4) . . . . ?
C00I C00N C01H C01I 0.5(9) . . . . ?
C00J P003 C00D C00S -131.1(4) . . . . ?
C00J P003 C00D C017 50.1(5) . . . . ?
C00J P003 C00P C01N 119.9(4) . . . . ?
C00J P003 C00P C018 -58.9(5) . . . . ?
C00J C00I C00N C00E -3.4(5) . . . . ?
C00J C00I C00N C01H -179.9(5) . . . . ?
C00J C00I C015 C01A 179.2(5) . . . . ?
C00K O00C C020 C33 -88(2) . . . . ?
C00K O00C C32 C024 -136(2) . . . . ?
C00L C00E C00N C00I 25.7(5) . . . . ?
C00L C00E C00N C01H -158.1(5) . . . . ?
C00L C00E C013 C014 84.7(5) . . . . ?
C00N C00E C00L C00J -36.9(4) . . . . ?
C00N C00E C00L C00K -162.9(4) . . . . ?
C00N C00E C013 C014 -164.3(4) . . . . ?
C00N C00I C00J P003 -140.6(3) . . . . ?
C00N C00I C00J C00L -20.4(5) . . . . ?
C00N C00I C015 C01A 1.1(7) . . . . ?
C00N C01H C01I C01A 0.5(9) . . . . ?
C00P P003 C00D C00S 114.6(4) . . . . ?
C00P P003 C00D C017 -64.2(5) . . . . ?
C00P P003 C00J C00I -62.1(4) . . . . ?
C00P P003 C00J C00L -177.1(3) . . . . ?
C00P C01N C01X C01Z -1.8(10) . . . . ?
C00S C00D C017 C01K -0.3(8) . . . . ?
C00S C01Q C01S C01K -1.1(11) . . . . ?
C01B C01C C01Y C021 -0.6(9) . . . . ?
C01B C01C C014 O00A 176.6(5) . . . . ?
C01B C01C C014 C013 0.4(8) . . . . ?
C01C C01B C010 C01T -0.4(9) . . . . ?
C01C C01Y C021 C01T 0.4(11) . . . . ?
C01I C01A C015 C00I 0.0(9) . . . . ?
C01N C00P C018 C01W 0.5(8) . . . . ?
C01N C01X C01Z C01W 2.0(12) . . . . ?
C01S C01K C017 C00D -1.0(9) . . . . ?
C01Y C01C C014 O00A -3.1(8) . . . . ?
C01Y C01C C014 C013 -179.3(5) . . . . ?
C01Z C01W C018 C00P -0.4(9) . . . . ?
C010 C01B C01C C01Y 0.5(8) . . . . ?
C010 C01B C01C C014 -179.2(5) . . . . ?
C010 C01T C021 C01Y -0.2(11) . . . . ?
C013 C00E C00L C00J 79.2(4) . . . . ?
C013 C00E C00L C00K -46.8(5) . . . . ?
C013 C00E C00N C00I -94.6(5) . . . . ?
C013 C00E C00N C01H 81.5(7) . . . . ?
C014 C01C C01Y C021 179.2(6) . . . . ?
C015 C00I C00J P003 41.1(6) . . . . ?
C015 C00I C00J C00L 161.3(5) . . . . ?
C015 C00I C00N C00E 175.1(4) . . . . ?
C015 C00I C00N C01H -1.4(8) . . . . ?
C015 C01A C01I C01H -0.8(10) . . . . ?
C017 C00D C00S C01Q 1.0(8) . . . . ?
C017 C01K C01S C01Q 1.7(10) . . . . ?
C018 C00P C01N C01X 0.6(8) . . . . ?
C018 C01W C01Z C01X -0.9(11) . . . . ?
C020 O00C C00K O008 9.1(19) . . . . ?
C020 O00C C00K C00L -173.2(17) . . . . ?
C021 C01T C010 C01B 0.2(10) . . . . ?
C32 O00C C00K O008 -6.5(14) . . . . ?
C32 O00C C00K C00L 171.2(13) . . . . ?
Br1 C27 C28 C29 178.4(5) . . . . ?
P1 C1 C2 C3 178.8(4) . . . . ?
P1 C1 C6 C5 -179.3(4) . . . . ?
P1 C7 C8 C9 -175.9(4) . . . . ?
P1 C7 C12 C11 176.3(5) . . . . ?
P1 C13 C14 C00R 76.7(4) . . . . ?
P1 C13 C14 C15 -158.4(3) . . . . ?
P1 C13 C17 C16 140.9(4) . . . . ?
P1 C13 C17 C18 -40.6(7) . . . . ?
O1 P1 C1 C2 175.3(4) . . . . ?
O1 P1 C1 C6 -5.2(4) . . . . ?
O1 P1 C7 C8 -179.1(4) . . . . ?
O1 P1 C7 C12 3.4(5) . . . . ?
O1 P1 C13 C14 57.0(4) . . . . ?
O1 P1 C13 C17 -57.2(4) . . . . ?
O2 C00R C14 C13 46.7(7) . . . . ?
O2 C00R C14 C15 -72.9(6) . . . . ?
O3 C00R C14 C13 -136.4(4) . . . . ?
O3 C00R C14 C15 104.0(5) . . . . ?
O4 C23 C24 C25 -178.3(5) . . . . ?
O4 C23 C24 C29 0.1(7) . . . . ?
C0 O3 C00R O2 -12.7(12) . . . . ?
C0 O3 C00R C14 170.3(10) . . . . ?
C00R O3 C0 C34 94.2(19) . . . . ?
C00R O3 C30 C31 125(2) . . . . ?
C00R C14 C15 C16 164.1(4) . . . . ?
C00R C14 C15 C22 48.0(5) . . . . ?
C1 P1 C7 C8 58.6(5) . . . . ?
C1 P1 C7 C12 -118.9(4) . . . . ?
C1 P1 C13 C14 179.7(3) . . . . ?
C1 P1 C13 C17 65.6(4) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C3 C4 C5 C6 -2.2(9) . . . . ?
C4 C5 C6 C1 1.3(8) . . . . ?
C6 C1 C2 C3 -0.7(8) . . . . ?
C7 P1 C1 C2 -61.5(5) . . . . ?
C7 P1 C1 C6 118.0(4) . . . . ?
C7 P1 C13 C14 -66.4(3) . . . . ?
C7 P1 C13 C17 179.4(3) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C7 C12 C11 -1.4(8) . . . . ?
C8 C9 C10 C11 -1.6(10) . . . . ?
C9 C10 C11 C12 1.7(10) . . . . ?
C10 C11 C12 C7 -0.3(9) . . . . ?
C12 C7 C8 C9 1.6(8) . . . . ?
C13 P1 C1 C2 51.1(5) . . . . ?
C13 P1 C1 C6 -129.4(4) . . . . ?
C13 P1 C7 C8 -55.2(5) . . . . ?
C13 P1 C7 C12 127.3(4) . . . . ?
C13 C14 C15 C16 37.0(4) . . . . ?
C13 C14 C15 C22 -79.0(4) . . . . ?
C13 C17 C18 C19 179.6(5) . . . . ?
C14 C13 C17 C16 20.4(5) . . . . ?
C14 C13 C17 C18 -161.1(5) . . . . ?
C14 C15 C16 C17 -25.6(5) . . . . ?
C14 C15 C16 C21 158.1(5) . . . . ?
C14 C15 C22 C23 -85.9(5) . . . . ?
C15 C16 C17 C13 3.1(5) . . . . ?
C15 C16 C17 C18 -175.6(5) . . . . ?
C15 C16 C21 C20 176.5(5) . . . . ?
C15 C22 C23 O4 -9.8(7) . . . . ?
C15 C22 C23 C24 173.7(4) . . . . ?
C16 C15 C22 C23 162.5(4) . . . . ?
C16 C17 C18 C19 -2.0(8) . . . . ?
C17 C13 C14 C00R -160.1(4) . . . . ?
C17 C13 C14 C15 -35.2(4) . . . . ?
C17 C16 C21 C20 0.5(8) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C18 C19 C20 C21 0.0(10) . . . . ?
C19 C20 C21 C16 -1.0(9) . . . . ?
C21 C16 C17 C13 179.7(5) . . . . ?
C21 C16 C17 C18 1.0(8) . . . . ?
C22 C15 C16 C17 94.7(5) . . . . ?
C22 C15 C16 C21 -81.7(6) . . . . ?
C22 C23 C24 C25 -1.8(7) . . . . ?
C22 C23 C24 C29 176.6(4) . . . . ?
C23 C24 C25 C26 179.3(5) . . . . ?
C23 C24 C29 C28 179.9(5) . . . . ?
C24 C25 C26 C27 -0.1(8) . . . . ?
C25 C24 C29 C28 -1.6(8) . . . . ?
C25 C26 C27 Br1 -179.1(4) . . . . ?
C25 C26 C27 C28 0.1(9) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C28 C29 C24 1.6(9) . . . . ?
C29 C24 C25 C26 0.9(8) . . . . ?
C30 O3 C00R O2 13.5(13) . . . . ?
C30 O3 C00R C14 -163.5(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.756(4)
2 0.244(4)
