#------------------------------------------------------------------------------
#$Date: 2020-12-23 07:28:43 +0200 (Wed, 23 Dec 2020) $
#$Revision: 260114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241938.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_7241938
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, Cl O3'
_chemical_formula_sum            'C36 H30 Cl N O3 P2'
_chemical_formula_weight         622.00
_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                 103.680(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4093(11)
_cell_length_b                   19.713(2)
_cell_length_c                   16.8064(19)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.62
_cell_measurement_theta_min      4.56
_cell_volume                     3028.9(6)
_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 0.997
_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  0.0544
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         1.619
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0486
_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)+(0.0452P)²+2.8657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6383
_reflns_number_total             7533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09563j2.cif
_cod_data_source_block           cmpd4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241938
_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   0.943
_shelx_estimated_absorpt_t_max   0.986
_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 0.60935(5) 0.19682(2) 0.29600(3) 0.01147(10) Uani 1 1 d . . . . .
P2 P 0.82372(5) 0.29918(2) 0.37933(3) 0.01138(10) Uani 1 1 d . . . . .
N1 N 0.69518(17) 0.26618(8) 0.31262(10) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.6237(2) 0.14161(9) 0.38266(11) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.7386(2) 0.09522(10) 0.40342(12) 0.0189(4) Uani 1 1 d . . . . .
H2 H 0.804940 0.089733 0.369184 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7552(2) 0.05699(10) 0.47487(13) 0.0247(4) Uani 1 1 d . . . . .
H3 H 0.833801 0.025705 0.489635 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6581(3) 0.06436(12) 0.52415(13) 0.0309(5) Uani 1 1 d . . . . .
H4 H 0.669702 0.037920 0.572525 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5440(3) 0.11004(13) 0.50348(13) 0.0303(5) Uani 1 1 d . . . . .
H5 H 0.476930 0.114552 0.537454 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5267(2) 0.14943(11) 0.43327(12) 0.0221(4) Uani 1 1 d . . . . .
H6 H 0.449345 0.181488 0.419815 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4194(2) 0.21648(10) 0.25513(11) 0.0143(3) Uani 1 1 d . . . . .
C8 C 0.3120(2) 0.16601(10) 0.24539(12) 0.0181(4) Uani 1 1 d . . . . .
H8 H 0.337217 0.121252 0.264552 0.022 Uiso 1 1 calc R U . . .
C9 C 0.1682(2) 0.18197(11) 0.20746(13) 0.0230(4) Uani 1 1 d . . . . .
H9 H 0.094203 0.148288 0.201542 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1325(2) 0.24707(12) 0.17822(13) 0.0249(5) Uani 1 1 d . . . . .
H10 H 0.034491 0.257528 0.151073 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2390(2) 0.29695(11) 0.18836(12) 0.0231(4) Uani 1 1 d . . . . .
H11 H 0.213572 0.341512 0.168506 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3823(2) 0.28203(10) 0.22733(11) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.454981 0.316435 0.235055 0.020 Uiso 1 1 calc R U . . .
C13 C 0.66875(19) 0.14988(9) 0.21762(11) 0.0133(3) Uani 1 1 d . . . . .
C14 C 0.6364(2) 0.08117(10) 0.20534(12) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.585768 0.058144 0.239976 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6775(2) 0.04628(10) 0.14294(12) 0.0201(4) Uani 1 1 d . . . . .
H15 H 0.655663 -0.000635 0.134986 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7505(2) 0.07982(11) 0.09208(12) 0.0206(4) Uani 1 1 d . . . . .
H16 H 0.779447 0.055864 0.049454 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7815(2) 0.14850(11) 0.10346(12) 0.0213(4) Uani 1 1 d . . . . .
H17 H 0.830097 0.171565 0.067900 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7419(2) 0.18368(10) 0.16642(12) 0.0169(4) Uani 1 1 d . . . . .
H18 H 0.764556 0.230509 0.174533 0.020 Uiso 1 1 calc R U . . .
C19 C 0.9486(2) 0.23910(9) 0.43870(11) 0.0139(3) Uani 1 1 d . . . . .
C20 C 1.0397(2) 0.20299(10) 0.39924(12) 0.0197(4) Uani 1 1 d . . . . .
H20 H 1.043837 0.214780 0.345026 0.024 Uiso 1 1 calc R U . . .
C21 C 1.1243(2) 0.14989(11) 0.43916(13) 0.0234(4) Uani 1 1 d . . . . .
H21 H 1.186109 0.125190 0.412357 0.028 Uiso 1 1 calc R U . . .
C22 C 1.1180(2) 0.13306(11) 0.51850(14) 0.0259(5) Uani 1 1 d . . . . .
H22 H 1.176331 0.096958 0.546088 0.031 Uiso 1 1 calc R U . . .
C23 C 1.0273(2) 0.16851(11) 0.55765(13) 0.0249(4) Uani 1 1 d . . . . .
H23 H 1.023012 0.156311 0.611717 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9426(2) 0.22180(10) 0.51832(11) 0.0178(4) Uani 1 1 d . . . . .
H24 H 0.880906 0.246312 0.545418 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9254(2) 0.35337(9) 0.32676(11) 0.0134(3) Uani 1 1 d . . . . .
C26 C 0.8515(2) 0.38324(10) 0.25337(11) 0.0166(4) Uani 1 1 d . . . . .
H26 H 0.750840 0.373784 0.231342 0.020 Uiso 1 1 calc R U . . .
C27 C 0.9265(2) 0.42705(10) 0.21266(12) 0.0211(4) Uani 1 1 d . . . . .
H27 H 0.876813 0.447606 0.162678 0.025 Uiso 1 1 calc R U . . .
C28 C 1.0735(2) 0.44078(10) 0.24483(13) 0.0213(4) Uani 1 1 d . . . . .
H28 H 1.124268 0.470500 0.216667 0.026 Uiso 1 1 calc R U . . .
C29 C 1.1462(2) 0.41131(11) 0.31780(13) 0.0223(4) Uani 1 1 d . . . . .
H29 H 1.246879 0.420869 0.339653 0.027 Uiso 1 1 calc R U . . .
C30 C 1.0727(2) 0.36783(10) 0.35918(12) 0.0183(4) Uani 1 1 d . . . . .
H30 H 1.122627 0.347948 0.409529 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7519(2) 0.35172(9) 0.44787(11) 0.0138(3) Uani 1 1 d . . . . .
C32 C 0.6014(2) 0.35936(10) 0.43501(12) 0.0181(4) Uani 1 1 d . . . . .
H32 H 0.537687 0.335882 0.391411 0.022 Uiso 1 1 calc R U . . .
C33 C 0.5444(2) 0.40124(11) 0.48584(12) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.441420 0.406478 0.476634 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6353(2) 0.43556(10) 0.54984(12) 0.0215(4) Uani 1 1 d . . . . .
H34 H 0.595036 0.463534 0.584972 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7861(2) 0.42887(10) 0.56246(12) 0.0220(4) Uani 1 1 d . . . . .
H35 H 0.849044 0.452851 0.605871 0.026 Uiso 1 1 calc R U . . .
C36 C 0.8448(2) 0.38717(10) 0.51170(12) 0.0190(4) Uani 1 1 d . . . . .
H36 H 0.947901 0.382743 0.520306 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48393(5) 0.50358(2) 0.22374(3) 0.02096(11) Uani 1 1 d . . . . .
O1 O 0.33263(18) 0.52862(9) 0.19405(12) 0.0378(4) Uani 1 1 d . . . . .
O2 O 0.5340(2) 0.47945(14) 0.15347(14) 0.0632(7) Uani 1 1 d . . . . .
O3 O 0.4789(3) 0.44720(16) 0.27806(19) 0.0920(11) 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'
Cl Cl 0.1484 0.1585 '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 116.35(8) . . ?
N1 P1 C7 107.55(9) . . ?
C1 P1 C7 108.49(9) . . ?
N1 P1 C13 109.86(9) . . ?
C1 P1 C13 107.71(9) . . ?
C7 P1 C13 106.45(8) . . ?
N1 P2 C31 110.55(9) . . ?
N1 P2 C19 114.39(8) . . ?
C31 P2 C19 108.67(8) . . ?
N1 P2 C25 107.61(8) . . ?
C31 P2 C25 107.29(8) . . ?
C19 P2 C25 108.07(9) . . ?
P1 N1 P2 139.02(11) . . ?
C2 C1 C6 119.97(18) . . ?
C2 C1 P1 120.29(15) . . ?
C6 C1 P1 119.50(15) . . ?
C3 C2 C1 119.43(19) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 120.30(17) . . ?
C12 C7 P1 118.44(14) . . ?
C8 C7 P1 121.08(15) . . ?
C9 C8 C7 119.39(19) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.01(19) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.40(19) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 119.69(19) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 119.78(17) . . ?
C18 C13 P1 119.32(14) . . ?
C14 C13 P1 120.83(14) . . ?
C15 C14 C13 120.32(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.94(18) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.94(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.46(18) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 119.55(18) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C24 C19 C20 119.98(17) . . ?
C24 C19 P2 121.63(14) . . ?
C20 C19 P2 117.83(14) . . ?
C21 C20 C19 120.07(19) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.64(19) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.46(19) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.51(18) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C30 C25 C26 120.09(17) . . ?
C30 C25 P2 121.65(14) . . ?
C26 C25 P2 118.21(14) . . ?
C27 C26 C25 119.41(18) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.25(19) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.16(18) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.18(19) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.89(18) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 119.62(17) . . ?
C32 C31 P2 119.16(14) . . ?
C36 C31 P2 121.16(14) . . ?
C33 C32 C31 119.87(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.88(19) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.60(18) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.15(19) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 119.87(18) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
O3 Cl1 O2 109.09(19) . . ?
O3 Cl1 O1 107.30(12) . . ?
O2 Cl1 O1 107.87(12) . . ?
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 1.5789(16) . ?
P1 C1 1.7976(19) . ?
P1 C7 1.7991(19) . ?
P1 C13 1.8035(19) . ?
P2 N1 1.5817(16) . ?
P2 C31 1.7958(18) . ?
P2 C19 1.7958(19) . ?
P2 C25 1.7992(18) . ?
C1 C2 1.396(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.392(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(3) . ?
C19 C20 1.397(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.393(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Cl1 O3 1.446(2) . ?
Cl1 O2 1.451(2) . ?
Cl1 O1 1.4777(17) . ?
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 18.1(2) . . . . ?
C7 P1 N1 P2 139.95(16) . . . . ?
C13 P1 N1 P2 -104.58(17) . . . . ?
C31 P2 N1 P1 -98.75(17) . . . . ?
C19 P2 N1 P1 24.3(2) . . . . ?
C25 P2 N1 P1 144.38(16) . . . . ?
N1 P1 C1 C2 -87.45(17) . . . . ?
C7 P1 C1 C2 151.19(15) . . . . ?
C13 P1 C1 C2 36.34(17) . . . . ?
N1 P1 C1 C6 86.97(17) . . . . ?
C7 P1 C1 C6 -34.39(18) . . . . ?
C13 P1 C1 C6 -149.24(15) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
P1 C1 C2 C3 174.44(15) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
P1 C1 C6 C5 -175.49(16) . . . . ?
N1 P1 C7 C12 14.46(17) . . . . ?
C1 P1 C7 C12 141.08(15) . . . . ?
C13 P1 C7 C12 -103.24(15) . . . . ?
N1 P1 C7 C8 -170.50(15) . . . . ?
C1 P1 C7 C8 -43.87(17) . . . . ?
C13 P1 C7 C8 71.81(17) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
P1 C7 C8 C9 -174.73(15) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C7 1.0(3) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
P1 C7 C12 C11 173.74(14) . . . . ?
N1 P1 C13 C18 -18.32(17) . . . . ?
C1 P1 C13 C18 -145.97(15) . . . . ?
C7 P1 C13 C18 97.84(16) . . . . ?
N1 P1 C13 C14 164.70(15) . . . . ?
C1 P1 C13 C14 37.05(17) . . . . ?
C7 P1 C13 C14 -79.14(17) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
P1 C13 C14 C15 177.46(15) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
P1 C13 C18 C17 -176.86(15) . . . . ?
N1 P2 C19 C24 -102.28(16) . . . . ?
C31 P2 C19 C24 21.77(18) . . . . ?
C25 P2 C19 C24 137.89(15) . . . . ?
N1 P2 C19 C20 69.15(17) . . . . ?
C31 P2 C19 C20 -166.79(15) . . . . ?
C25 P2 C19 C20 -50.67(17) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
P2 C19 C20 C21 -171.58(16) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
P2 C19 C24 C23 171.11(16) . . . . ?
N1 P2 C25 C30 -153.43(15) . . . . ?
C31 P2 C25 C30 87.58(17) . . . . ?
C19 P2 C25 C30 -29.43(18) . . . . ?
N1 P2 C25 C26 29.08(17) . . . . ?
C31 P2 C25 C26 -89.91(16) . . . . ?
C19 P2 C25 C26 153.08(14) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
P2 C25 C26 C27 178.06(14) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
P2 C25 C30 C29 -178.28(15) . . . . ?
N1 P2 C31 C32 -1.85(18) . . . . ?
C19 P2 C31 C32 -128.15(15) . . . . ?
C25 P2 C31 C32 115.22(16) . . . . ?
N1 P2 C31 C36 -179.15(15) . . . . ?
C19 P2 C31 C36 54.54(18) . . . . ?
C25 P2 C31 C36 -62.09(17) . . . . ?
C36 C31 C32 C33 -0.8(3) . . . . ?
P2 C31 C32 C33 -178.11(15) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C34 C35 C36 C31 -0.2(3) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
P2 C31 C36 C35 178.29(15) . . . . ?
