#------------------------------------------------------------------------------
#$Date: 2020-12-23 07:28:43 +0200 (Wed, 23 Dec 2020) $
#$Revision: 260114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241939.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_7241939
loop_
_publ_author_name
'Hull, Katherine L.'
'Schipper, Desmond E.'
'Oliver, Allen G.'
_publ_section_title
;
 Synthesis and structural characterization of CO2-soluble oxidizers
 [Bu4N]BrO3 and [Bu4N]ClO3 and their dissolution in cosolvent-modified CO2
 for reservoir applications
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              44973
_journal_page_last               44980
_journal_paper_doi               10.1039/D0RA09563J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C36 H30 N P2, Br O3'
_chemical_formula_sum            'C36 H30 Br N O3 P2'
_chemical_formula_weight         666.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8180(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4724(4)
_cell_length_b                   19.7442(9)
_cell_length_c                   16.8171(7)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.41
_cell_volume                     3054.2(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61375
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.213
_diffrn_reflns_theta_min         1.618
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+2.8908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6504
_reflns_number_total             7529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09563j2.cif
_cod_data_source_block           cmpd3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241939
_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_min   0.680
_shelx_estimated_absorpt_t_max   0.893
_diffrn_source_monochromator     'Bruker TRIUMPH curved-graphite'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
P1 P 0.60815(4) 0.19902(2) 0.29594(3) 0.01223(9) Uani 1 1 d . . . . .
P2 P 0.82310(5) 0.30065(2) 0.37977(3) 0.01234(9) Uani 1 1 d . . . . .
N1 N 0.69525(16) 0.26767(7) 0.31309(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.62024(18) 0.14355(9) 0.38200(10) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.7349(2) 0.09758(9) 0.40390(11) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.802405 0.092914 0.370599 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7505(2) 0.05867(9) 0.47421(12) 0.0240(4) Uani 1 1 d . . . . .
H3 H 0.829608 0.027977 0.489512 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6507(2) 0.06464(10) 0.52202(12) 0.0287(5) Uani 1 1 d . . . . .
H4 H 0.660535 0.037544 0.569719 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5364(2) 0.11006(12) 0.50041(12) 0.0300(5) Uani 1 1 d . . . . .
H5 H 0.468079 0.113858 0.533371 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5210(2) 0.14994(10) 0.43114(11) 0.0226(4) Uani 1 1 d . . . . .
H6 H 0.443289 0.181497 0.417066 0.027 Uiso 1 1 calc R U . . .
C7 C 0.42018(18) 0.21970(9) 0.25396(10) 0.0150(3) Uani 1 1 d . . . . .
C8 C 0.31247(19) 0.17001(10) 0.24197(11) 0.0191(4) Uani 1 1 d . . . . .
H8 H 0.336070 0.124897 0.259951 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1703(2) 0.18716(11) 0.20346(12) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.096034 0.153821 0.196003 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1365(2) 0.25256(11) 0.17593(12) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.039470 0.263624 0.148585 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2436(2) 0.30216(10) 0.18800(11) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.219575 0.346971 0.168934 0.028 Uiso 1 1 calc R U . . .
C12 C 0.38548(19) 0.28625(9) 0.22790(10) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.458512 0.320274 0.237440 0.021 Uiso 1 1 calc R U . . .
C13 C 0.66780(18) 0.15169(9) 0.21818(10) 0.0139(3) Uani 1 1 d . . . . .
C14 C 0.63280(19) 0.08319(9) 0.20525(11) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.580257 0.060659 0.238988 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6746(2) 0.04801(9) 0.14324(11) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.651296 0.001352 0.134872 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7503(2) 0.08075(10) 0.09350(11) 0.0211(4) Uani 1 1 d . . . . .
H16 H 0.779150 0.056551 0.051169 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7840(2) 0.14914(10) 0.10564(12) 0.0228(4) Uani 1 1 d . . . . .
H17 H 0.835133 0.171669 0.071151 0.027 Uiso 1 1 calc R U . . .
C18 C 0.74337(19) 0.18465(9) 0.16795(11) 0.0180(3) Uani 1 1 d . . . . .
H18 H 0.767068 0.231275 0.176247 0.022 Uiso 1 1 calc R U . . .
C19 C 0.94801(18) 0.24073(8) 0.43858(10) 0.0152(3) Uani 1 1 d . . . . .
C20 C 1.03993(19) 0.20556(9) 0.39882(11) 0.0190(4) Uani 1 1 d . . . . .
H20 H 1.044746 0.218094 0.344992 0.023 Uiso 1 1 calc R U . . .
C21 C 1.1239(2) 0.15236(10) 0.43841(12) 0.0238(4) Uani 1 1 d . . . . .
H21 H 1.186238 0.128343 0.411694 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1166(2) 0.13433(10) 0.51688(12) 0.0258(4) Uani 1 1 d . . . . .
H22 H 1.173876 0.097765 0.543717 0.031 Uiso 1 1 calc R U . . .
C23 C 1.0265(2) 0.16912(10) 0.55666(12) 0.0246(4) Uani 1 1 d . . . . .
H23 H 1.022337 0.156347 0.610517 0.029 Uiso 1 1 calc R U . . .
C24 C 0.9421(2) 0.22274(9) 0.51782(11) 0.0193(4) Uani 1 1 d . . . . .
H24 H 0.880814 0.246900 0.545145 0.023 Uiso 1 1 calc R U . . .
C25 C 0.92254(18) 0.35494(8) 0.32679(10) 0.0147(3) Uani 1 1 d . . . . .
C26 C 0.8478(2) 0.38470(9) 0.25345(11) 0.0182(4) Uani 1 1 d . . . . .
H26 H 0.747678 0.375155 0.231854 0.022 Uiso 1 1 calc R U . . .
C27 C 0.9208(2) 0.42834(9) 0.21229(12) 0.0225(4) Uani 1 1 d . . . . .
H27 H 0.870327 0.448731 0.162421 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0669(2) 0.44232(9) 0.24355(12) 0.0229(4) Uani 1 1 d . . . . .
H28 H 1.116282 0.472075 0.214956 0.027 Uiso 1 1 calc R U . . .
C29 C 1.1413(2) 0.41296(10) 0.31651(12) 0.0229(4) Uani 1 1 d . . . . .
H29 H 1.241499 0.422564 0.337693 0.027 Uiso 1 1 calc R U . . .
C30 C 1.06948(19) 0.36954(9) 0.35866(11) 0.0191(4) Uani 1 1 d . . . . .
H30 H 1.120106 0.349848 0.408940 0.023 Uiso 1 1 calc R U . . .
C31 C 0.75179(18) 0.35249(8) 0.44880(10) 0.0145(3) Uani 1 1 d . . . . .
C32 C 0.60224(19) 0.35921(9) 0.43668(11) 0.0186(4) Uani 1 1 d . . . . .
H32 H 0.538795 0.334964 0.393842 0.022 Uiso 1 1 calc R U . . .
C33 C 0.5456(2) 0.40160(10) 0.48753(11) 0.0226(4) Uani 1 1 d . . . . .
H33 H 0.443237 0.406515 0.478834 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6366(2) 0.43649(10) 0.55038(11) 0.0232(4) Uani 1 1 d . . . . .
H34 H 0.597099 0.464658 0.585434 0.028 Uiso 1 1 calc R U . . .
C35 C 0.7862(2) 0.43037(10) 0.56232(12) 0.0237(4) Uani 1 1 d . . . . .
H35 H 0.848947 0.454872 0.605191 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8444(2) 0.38872(9) 0.51205(11) 0.0196(4) Uani 1 1 d . . . . .
H36 H 0.946883 0.384700 0.520380 0.024 Uiso 1 1 calc R U . . .
Br1 Br 0.48229(2) 0.50962(2) 0.22376(2) 0.01929(5) Uani 1 1 d . . . . .
O1 O 0.31163(15) 0.53224(8) 0.18770(10) 0.0324(3) Uani 1 1 d . . . . .
O2 O 0.5359(2) 0.47518(12) 0.14875(12) 0.0579(6) Uani 1 1 d . . . . .
O3 O 0.4797(2) 0.45088(12) 0.29120(14) 0.0662(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N1 P1 C1 116.53(8) . . ?
N1 P1 C7 107.59(8) . . ?
C1 P1 C7 108.74(8) . . ?
N1 P1 C13 109.69(8) . . ?
C1 P1 C13 107.30(8) . . ?
C7 P1 C13 106.57(8) . . ?
N1 P2 C19 114.33(8) . . ?
N1 P2 C31 110.52(8) . . ?
C19 P2 C31 108.65(8) . . ?
N1 P2 C25 107.30(8) . . ?
C19 P2 C25 108.17(8) . . ?
C31 P2 C25 107.64(8) . . ?
P1 N1 P2 139.67(10) . . ?
C2 C1 C6 119.57(16) . . ?
C2 C1 P1 120.33(13) . . ?
C6 C1 P1 119.92(14) . . ?
C3 C2 C1 120.19(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.91(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.13(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.49(19) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 119.70(19) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 120.42(16) . . ?
C8 C7 P1 121.22(14) . . ?
C12 C7 P1 118.20(13) . . ?
C9 C8 C7 119.32(18) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.32(18) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.43(18) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.01(18) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.47(17) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C18 C13 C14 119.69(16) . . ?
C18 C13 P1 119.55(13) . . ?
C14 C13 P1 120.69(13) . . ?
C15 C14 C13 120.13(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.16(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.88(17) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.33(17) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 119.81(16) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 120.11(16) . . ?
C24 C19 P2 121.55(13) . . ?
C20 C19 P2 117.82(13) . . ?
C21 C20 C19 119.74(17) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.91(18) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.63(17) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.10(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.52(17) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C26 C25 C30 120.03(16) . . ?
C26 C25 P2 118.27(13) . . ?
C30 C25 P2 121.67(13) . . ?
C27 C26 C25 119.57(17) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.37(18) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.16(17) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 120.13(18) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.73(17) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 119.62(16) . . ?
C32 C31 P2 119.18(13) . . ?
C36 C31 P2 121.13(13) . . ?
C31 C32 C33 119.78(17) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.58(18) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.84(17) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.34(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 119.83(17) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
O2 Br1 O3 107.69(13) . . ?
O2 Br1 O1 106.86(9) . . ?
O3 Br1 O1 105.85(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.5771(15) . ?
P1 C1 1.7967(17) . ?
P1 C7 1.7987(17) . ?
P1 C13 1.8043(17) . ?
P2 N1 1.5809(15) . ?
P2 C19 1.7942(17) . ?
P2 C31 1.7961(17) . ?
P2 C25 1.7974(17) . ?
C1 C2 1.396(2) . ?
C1 C6 1.398(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(2) . ?
C7 C12 1.399(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.392(2) . ?
C13 C14 1.397(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.393(2) . ?
C19 C20 1.402(2) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.397(2) . ?
C25 C30 1.397(2) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.389(2) . ?
C31 C36 1.403(2) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Br1 O2 1.6178(17) . ?
Br1 O3 1.6264(17) . ?
Br1 O1 1.6469(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 P2 17.77(19) . . . . ?
C7 P1 N1 P2 140.11(15) . . . . ?
C13 P1 N1 P2 -104.35(16) . . . . ?
C19 P2 N1 P1 25.39(19) . . . . ?
C31 P2 N1 P1 -97.56(16) . . . . ?
C25 P2 N1 P1 145.35(15) . . . . ?
N1 P1 C1 C2 -85.92(16) . . . . ?
C7 P1 C1 C2 152.34(14) . . . . ?
C13 P1 C1 C2 37.45(16) . . . . ?
N1 P1 C1 C6 89.11(16) . . . . ?
C7 P1 C1 C6 -32.63(17) . . . . ?
C13 P1 C1 C6 -147.53(14) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
P1 C1 C2 C3 174.79(14) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
P1 C1 C6 C5 -175.84(15) . . . . ?
N1 P1 C7 C8 -171.79(14) . . . . ?
C1 P1 C7 C8 -44.75(16) . . . . ?
C13 P1 C7 C8 70.62(16) . . . . ?
N1 P1 C7 C12 12.82(16) . . . . ?
C1 P1 C7 C12 139.86(14) . . . . ?
C13 P1 C7 C12 -104.77(14) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
P1 C7 C8 C9 -174.96(14) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C7 1.5(3) . . . . ?
C8 C7 C12 C11 -1.7(3) . . . . ?
P1 C7 C12 C11 173.74(14) . . . . ?
N1 P1 C13 C18 -17.96(16) . . . . ?
C1 P1 C13 C18 -145.43(14) . . . . ?
C7 P1 C13 C18 98.23(15) . . . . ?
N1 P1 C13 C14 165.20(14) . . . . ?
C1 P1 C13 C14 37.72(16) . . . . ?
C7 P1 C13 C14 -78.61(15) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
P1 C13 C14 C15 177.57(14) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
P1 C13 C18 C17 -177.20(14) . . . . ?
N1 P2 C19 C24 -101.79(15) . . . . ?
C31 P2 C19 C24 22.17(17) . . . . ?
C25 P2 C19 C24 138.74(15) . . . . ?
N1 P2 C19 C20 69.92(16) . . . . ?
C31 P2 C19 C20 -166.12(13) . . . . ?
C25 P2 C19 C20 -49.55(16) . . . . ?
C24 C19 C20 C21 0.6(3) . . . . ?
P2 C19 C20 C21 -171.21(14) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
P2 C19 C24 C23 170.68(15) . . . . ?
N1 P2 C25 C26 29.10(16) . . . . ?
C19 P2 C25 C26 152.90(13) . . . . ?
C31 P2 C25 C26 -89.87(15) . . . . ?
N1 P2 C25 C30 -153.19(14) . . . . ?
C19 P2 C25 C30 -29.38(17) . . . . ?
C31 P2 C25 C30 87.85(16) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
P2 C25 C26 C27 178.26(14) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C26 C25 C30 C29 -0.9(3) . . . . ?
P2 C25 C30 C29 -178.59(14) . . . . ?
N1 P2 C31 C32 -1.28(17) . . . . ?
C19 P2 C31 C32 -127.47(14) . . . . ?
C25 P2 C31 C32 115.61(15) . . . . ?
N1 P2 C31 C36 -178.17(14) . . . . ?
C19 P2 C31 C36 55.63(16) . . . . ?
C25 P2 C31 C36 -61.29(16) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
P2 C31 C32 C33 -177.17(14) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
P2 C31 C36 C35 177.46(14) . . . . ?
