#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569973.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_1569973
loop_
_publ_author_name
'Jiao, Jianmin'
'Li, Heng'
'Xie, Wang'
'Zhao, Yue'
'Lin, Chen'
'Jiang, Juli'
'Wang, Leyong'
_publ_section_title
;
 Host-guest system of a phosphorylated macrocycle assisting structure
 determination of oily molecules in single-crystal form.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              11402
_journal_page_last               11409
_journal_paper_doi               10.1039/d3sc02995f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C7 H6 Br Cl O, C45 H39 O9 P3'
_chemical_formula_sum            'C52 H45 Br Cl O10 P3'
_chemical_formula_weight         1038.15
_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             2023-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.4670(10)
_cell_angle_beta                 92.2470(10)
_cell_angle_gamma                100.7500(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3067(2)
_cell_length_b                   17.8379(5)
_cell_length_c                   18.2695(5)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.43
_cell_volume                     2324.79(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34234
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.359
_diffrn_reflns_theta_min         2.434
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7585.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0595
_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)+(0.0997P)²+5.3394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7525
_reflns_number_total             8422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           q1_CCDC8
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569973
_shelx_shelxl_version_number     2014/7
_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   0.699
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00Q(H00C,H00D), C00S(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C018(H018), C019(H019), C01B(H01M), C01D(H01N), C01F(H01R),
 C01G(H01S), C01J(H01W), C01K(H01X), C01L(H01Y), C01N(H4), C01O(H01Z),
 C01P(H01), C01Q(H5), C01R(H6), C01S(H1), C01U(H2), C01V(H3)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C016(H01D,H01E,H01F), C017(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01E(H01O,H01P,H01Q), C01H(H01T,H01U,H01V), C01T(H7,H,HA)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br01 Br 0.85987(8) 0.43901(3) 0.77593(3) 0.0625(2) Uani 1 1 d . . . . .
P002 P 0.75625(11) -0.03053(4) 0.21476(5) 0.0222(2) Uani 1 1 d . . . . .
P003 P 0.49238(13) 0.24678(5) 0.49967(4) 0.0268(2) Uani 1 1 d . . . . .
Cl04 Cl 0.83648(15) 0.42225(5) 0.59480(5) 0.0434(3) Uani 1 1 d . . . . .
P005 P 0.48737(13) 0.31782(5) 0.09055(5) 0.0289(2) Uani 1 1 d . . . . .
O006 O 0.6185(3) -0.02891(12) 0.14603(12) 0.0249(5) Uani 1 1 d . . . . .
O007 O 0.6225(3) -0.05165(12) 0.27925(13) 0.0247(5) Uani 1 1 d . . . . .
O008 O 0.3528(3) 0.27916(13) 0.44835(12) 0.0275(5) Uani 1 1 d . . . . .
O009 O 0.4086(4) 0.23091(14) 0.05812(13) 0.0301(5) Uani 1 1 d . . . . .
O00A O 0.4219(4) 0.15594(13) 0.48814(12) 0.0292(5) Uani 1 1 d . . . . .
O00B O 0.8946(3) 0.04019(13) 0.23369(14) 0.0306(5) Uani 1 1 d . . . . .
O00C O 0.3673(4) 0.33155(14) 0.15858(13) 0.0301(5) Uani 1 1 d . . . . .
O00D O 0.6906(4) 0.27067(16) 0.48790(14) 0.0369(6) Uani 1 1 d . . . . .
O00E O 0.6898(4) 0.33725(17) 0.10321(16) 0.0426(7) Uani 1 1 d . . . . .
C00F C 0.4446(4) 0.04773(17) 0.30772(17) 0.0213(6) Uani 1 1 d . . . . .
C00G C 0.3942(4) 0.10105(18) 0.36167(18) 0.0223(6) Uani 1 1 d . . . . .
C00H C 0.4408(4) 0.07179(17) 0.16933(17) 0.0211(6) Uani 1 1 d . . . . .
C00I C 0.3889(4) 0.13852(18) 0.14691(17) 0.0225(6) Uani 1 1 d . . . . .
C00J C 0.3817(5) 0.28853(19) 0.37335(17) 0.0235(6) Uani 1 1 d . . . . .
C00K C 0.3184(4) 0.22569(18) 0.32164(17) 0.0212(6) Uani 1 1 d . . . . .
C00L C 0.2434(4) 0.14740(18) 0.34689(18) 0.0224(6) Uani 1 1 d . . . . .
H00A H 0.1515 0.1176 0.3087 0.027 Uiso 1 1 calc R U . . .
H00B H 0.1770 0.1547 0.3925 0.027 Uiso 1 1 calc R U . . .
C00M C 0.5733(5) 0.04139(18) 0.12889(18) 0.0243(7) Uani 1 1 d . . . . .
C00N C 0.4859(5) 0.11001(19) 0.43112(18) 0.0259(7) Uani 1 1 d . . . . .
C00O C 0.5810(4) 0.00795(18) 0.32890(18) 0.0234(6) Uani 1 1 d . . . . .
C00P C 0.3211(4) 0.23892(18) 0.24673(17) 0.0218(6) Uani 1 1 d . . . . .
C00Q C 0.3489(4) 0.02903(18) 0.23084(17) 0.0217(6) Uani 1 1 d . . . . .
H00C H 0.2205 0.0391 0.2336 0.026 Uiso 1 1 calc R U . . .
H00D H 0.3382 -0.0266 0.2166 0.026 Uiso 1 1 calc R U . . .
C00R C 0.4578(5) 0.36197(18) 0.35749(18) 0.0241(7) Uani 1 1 d . . . . .
C00S C 0.2427(4) 0.17663(18) 0.18444(17) 0.0233(6) Uani 1 1 d . . . . .
H00E H 0.1510 0.1367 0.2045 0.028 Uiso 1 1 calc R U . . .
H00F H 0.1751 0.1995 0.1470 0.028 Uiso 1 1 calc R U . . .
C00T C 0.4647(5) 0.37479(18) 0.28318(19) 0.0249(7) Uani 1 1 d . . . . .
C00U C 0.4730(5) 0.16858(19) 0.08602(18) 0.0268(7) Uani 1 1 d . . . . .
C00V C 0.8492(5) -0.11489(18) 0.19261(19) 0.0265(7) Uani 1 1 d . . . . .
O00W O 1.1113(5) 0.7253(2) 0.7543(2) 0.0713(11) Uani 1 1 d . . . . .
C00X C 0.3906(5) 0.31330(19) 0.23128(17) 0.0242(7) Uani 1 1 d . . . . .
C00Y C 0.6609(5) 0.0733(2) 0.06990(19) 0.0298(7) Uani 1 1 d . . . . .
C00Z C 0.6778(5) 0.0193(2) 0.39743(19) 0.0284(7) Uani 1 1 d . . . . .
C010 C 0.6296(5) 0.0731(2) 0.45053(19) 0.0300(7) Uani 1 1 d . . . . .
C011 C 0.5221(6) 0.4261(2) 0.4186(2) 0.0332(8) Uani 1 1 d . . . . .
H01A H 0.4552 0.4142 0.4628 0.050 Uiso 1 1 calc R U . . .
H01B H 0.4962 0.4743 0.4030 0.050 Uiso 1 1 calc R U . . .
H01C H 0.6565 0.4312 0.4296 0.050 Uiso 1 1 calc R U . . .
C012 C 0.6077(5) 0.1391(2) 0.04746(19) 0.0315(8) Uani 1 1 d . . . . .
C013 C 0.3890(6) 0.36883(19) 0.02487(19) 0.0309(8) Uani 1 1 d . . . . .
C014 C 0.4170(5) 0.2713(2) 0.58870(19) 0.0314(8) Uani 1 1 d . . . . .
C015 C 0.7998(5) -0.1620(2) 0.1271(2) 0.0351(8) Uani 1 1 d . . . . .
H015 H 0.7068 -0.1518 0.0936 0.042 Uiso 1 1 calc R U . . .
C016 C 0.5429(6) 0.4525(2) 0.2599(2) 0.0337(8) Uani 1 1 d . . . . .
H01D H 0.4569 0.4874 0.2716 0.051 Uiso 1 1 calc R U . . .
H01E H 0.5586 0.4479 0.2067 0.051 Uiso 1 1 calc R U . . .
H01F H 0.6642 0.4728 0.2862 0.051 Uiso 1 1 calc R U . . .
C017 C 0.8274(6) -0.0259(2) 0.4128(2) 0.0379(9) Uani 1 1 d . . . . .
H01G H 0.9477 0.0016 0.3987 0.057 Uiso 1 1 calc R U . . .
H01H H 0.7964 -0.0765 0.3844 0.057 Uiso 1 1 calc R U . . .
H01I H 0.8354 -0.0322 0.4655 0.057 Uiso 1 1 calc R U . . .
C018 C 0.2083(6) 0.3833(2) 0.0283(2) 0.0393(9) Uani 1 1 d . . . . .
H018 H 0.1322 0.3663 0.0667 0.047 Uiso 1 1 calc R U . . .
C019 C 0.9865(6) -0.1296(2) 0.2407(2) 0.0376(8) Uani 1 1 d . . . . .
H019 H 1.0207 -0.0976 0.2856 0.045 Uiso 1 1 calc R U . . .
C01A C 0.8068(6) 0.0366(3) 0.0315(2) 0.0423(9) Uani 1 1 d . . . . .
H01J H 0.7665 -0.0194 0.0262 0.063 Uiso 1 1 calc R U . . .
H01K H 0.9256 0.0506 0.0609 0.063 Uiso 1 1 calc R U . . .
H01L H 0.8228 0.0546 -0.0172 0.063 Uiso 1 1 calc R U . . .
C01B C 0.4981(7) 0.3938(2) -0.0318(2) 0.0407(9) Uani 1 1 d . . . . .
H01M H 0.6210 0.3837 -0.0343 0.049 Uiso 1 1 calc R U . . .
C01C C 0.9310(5) 0.5215(2) 0.7209(3) 0.0411(9) Uani 1 1 d . . . . .
C01D C 0.8869(6) -0.2238(2) 0.1108(3) 0.0433(10) Uani 1 1 d . . . . .
H01N H 0.8528 -0.2564 0.0662 0.052 Uiso 1 1 calc R U . . .
C01E C 0.7290(6) 0.0912(2) 0.5260(2) 0.0423(10) Uani 1 1 d . . . . .
H01O H 0.7653 0.0448 0.5417 0.063 Uiso 1 1 calc R U . . .
H01P H 0.6455 0.1097 0.5612 0.063 Uiso 1 1 calc R U . . .
H01Q H 0.8408 0.1309 0.5241 0.063 Uiso 1 1 calc R U . . .
C01F C 1.0229(6) -0.2379(2) 0.1592(3) 0.0457(10) Uani 1 1 d . . . . .
H01R H 1.0817 -0.2805 0.1479 0.055 Uiso 1 1 calc R U . . .
C01G C 1.0738(7) -0.1912(3) 0.2233(3) 0.0471(10) Uani 1 1 d . . . . .
H01S H 1.1692 -0.2008 0.2559 0.057 Uiso 1 1 calc R U . . .
C01H C 0.6958(7) 0.1770(3) -0.0165(2) 0.0438(10) Uani 1 1 d . . . . .
H01T H 0.8220 0.2049 -0.0009 0.066 Uiso 1 1 calc R U . . .
H01U H 0.6204 0.2129 -0.0329 0.066 Uiso 1 1 calc R U . . .
H01V H 0.7024 0.1377 -0.0571 0.066 Uiso 1 1 calc R U . . .
C01I C 0.9197(6) 0.5113(2) 0.6453(2) 0.0410(9) Uani 1 1 d . . . . .
C01J C 0.4279(8) 0.4334(3) -0.0848(2) 0.0526(12) Uani 1 1 d . . . . .
H01W H 0.5024 0.4503 -0.1237 0.063 Uiso 1 1 calc R U . . .
C01K C 0.1415(7) 0.4230(2) -0.0258(3) 0.0513(12) Uani 1 1 d . . . . .
H01X H 0.0183 0.4330 -0.0243 0.062 Uiso 1 1 calc R U . . .
C01L C 0.2513(8) 0.4479(3) -0.0808(2) 0.0550(13) Uani 1 1 d . . . . .
H01Y H 0.2042 0.4757 -0.1167 0.066 Uiso 1 1 calc R U . . .
C01M C 1.0511(6) 0.6554(2) 0.7142(4) 0.0551(13) Uani 1 1 d . . . . .
C01N C 0.9974(6) 0.5943(3) 0.7572(3) 0.0509(11) Uani 1 1 d . . . . .
H4 H 1.0063 0.6026 0.8095 0.061 Uiso 1 1 calc R U . . .
C01O C 0.3283(8) 0.3145(3) 0.7302(2) 0.0564(13) Uani 1 1 d . . . . .
H01Z H 0.2977 0.3296 0.7788 0.068 Uiso 1 1 calc R U . . .
C01P C 0.5112(7) 0.2520(3) 0.6490(2) 0.0547(12) Uani 1 1 d . . . . .
H01 H 0.6086 0.2239 0.6420 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.9777(7) 0.5727(3) 0.6060(3) 0.0541(11) Uani 1 1 d . . . . .
H5 H 0.9700 0.5649 0.5538 0.065 Uiso 1 1 calc R U . . .
C01R C 1.0462(7) 0.6449(3) 0.6402(3) 0.0564(12) Uani 1 1 d . . . . .
H6 H 1.0890 0.6864 0.6123 0.068 Uiso 1 1 calc R U . . .
C01S C 0.4643(8) 0.2735(3) 0.7195(2) 0.0599(14) Uani 1 1 d . . . . .
H1 H 0.5283 0.2593 0.7607 0.072 Uiso 1 1 calc R U . . .
C01T C 1.1875(7) 0.7869(3) 0.7121(4) 0.0690(17) Uani 1 1 d . . . . .
H7 H 1.1021 0.7874 0.6694 0.103 Uiso 1 1 calc R U . . .
H H 1.3088 0.7793 0.6950 0.103 Uiso 1 1 calc R U . . .
HA H 1.2031 0.8359 0.7430 0.103 Uiso 1 1 calc R U . . .
C01U C 0.2778(9) 0.3122(4) 0.5999(3) 0.0643(15) Uani 1 1 d . . . . .
H2 H 0.2106 0.3255 0.5590 0.077 Uiso 1 1 calc R U . . .
C01V C 0.2353(10) 0.3343(4) 0.6713(3) 0.0779(19) Uani 1 1 d . . . . .
H3 H 0.1403 0.3635 0.6791 0.094 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'
Cl Cl 0.3639 0.7018 '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 P002 O007 104.31(13) . . ?
O006 P002 C00V 103.66(14) . . ?
O007 P002 C00V 104.16(14) . . ?
O00B P002 O006 114.72(14) . . ?
O00B P002 O007 113.21(14) . . ?
O00B P002 C00V 115.47(15) . . ?
O008 P003 O00A 104.38(13) . . ?
O008 P003 C014 101.77(16) . . ?
O00A P003 C014 102.28(15) . . ?
O00D P003 O008 115.89(15) . . ?
O00D P003 O00A 113.45(15) . . ?
O00D P003 C014 117.22(17) . . ?
O009 P005 C013 101.48(14) . . ?
O00C P005 O009 104.58(14) . . ?
O00C P005 C013 101.14(16) . . ?
O00E P005 O009 114.52(16) . . ?
O00E P005 O00C 117.10(16) . . ?
O00E P005 C013 115.91(18) . . ?
C00M O006 P002 120.0(2) . . ?
C00O O007 P002 119.27(19) . . ?
C00J O008 P003 123.0(2) . . ?
C00U O009 P005 122.2(2) . . ?
C00N O00A P003 121.4(2) . . ?
C00X O00C P005 129.3(2) . . ?
C00G C00F C00Q 123.2(3) . . ?
C00O C00F C00G 116.9(3) . . ?
C00O C00F C00Q 119.8(3) . . ?
C00F C00G C00L 122.7(3) . . ?
C00N C00G C00F 117.6(3) . . ?
C00N C00G C00L 119.7(3) . . ?
C00I C00H C00Q 123.1(3) . . ?
C00M C00H C00I 117.1(3) . . ?
C00M C00H C00Q 119.6(3) . . ?
C00H C00I C00S 122.9(3) . . ?
C00U C00I C00H 117.4(3) . . ?
C00U C00I C00S 119.7(3) . . ?
C00K C00J O008 117.9(3) . . ?
C00R C00J O008 116.4(3) . . ?
C00R C00J C00K 125.5(3) . . ?
C00J C00K C00L 120.0(3) . . ?
C00J C00K C00P 117.1(3) . . ?
C00P C00K C00L 122.8(3) . . ?
C00G C00L H00A 108.8 . . ?
C00G C00L H00B 108.8 . . ?
C00K C00L C00G 113.7(3) . . ?
C00K C00L H00A 108.8 . . ?
C00K C00L H00B 108.8 . . ?
H00A C00L H00B 107.7 . . ?
C00H C00M O006 118.9(3) . . ?
C00Y C00M O006 116.1(3) . . ?
C00Y C00M C00H 125.0(3) . . ?
C00G C00N O00A 118.3(3) . . ?
C010 C00N O00A 116.5(3) . . ?
C010 C00N C00G 125.1(3) . . ?
C00F C00O O007 118.9(3) . . ?
C00F C00O C00Z 125.3(3) . . ?
C00Z C00O O007 115.7(3) . . ?
C00K C00P C00S 122.7(3) . . ?
C00X C00P C00K 117.0(3) . . ?
C00X C00P C00S 120.2(3) . . ?
C00F C00Q C00H 117.4(2) . . ?
C00F C00Q H00C 108.0 . . ?
C00F C00Q H00D 108.0 . . ?
C00H C00Q H00C 108.0 . . ?
C00H C00Q H00D 108.0 . . ?
H00C C00Q H00D 107.2 . . ?
C00J C00R C00T 117.3(3) . . ?
C00J C00R C011 120.8(3) . . ?
C00T C00R C011 121.8(3) . . ?
C00I C00S C00P 114.4(3) . . ?
C00I C00S H00E 108.7 . . ?
C00I C00S H00F 108.7 . . ?
C00P C00S H00E 108.7 . . ?
C00P C00S H00F 108.7 . . ?
H00E C00S H00F 107.6 . . ?
C00R C00T C016 121.7(3) . . ?
C00X C00T C00R 117.4(3) . . ?
C00X C00T C016 120.9(3) . . ?
C00I C00U O009 118.1(3) . . ?
C012 C00U O009 116.8(3) . . ?
C012 C00U C00I 125.0(3) . . ?
C015 C00V P002 122.5(3) . . ?
C019 C00V P002 117.6(3) . . ?
C019 C00V C015 119.7(3) . . ?
C01M O00W C01T 115.2(5) . . ?
C00P C00X O00C 118.5(3) . . ?
C00P C00X C00T 125.5(3) . . ?
C00T C00X O00C 115.7(3) . . ?
C00M C00Y C012 117.6(3) . . ?
C00M C00Y C01A 120.4(3) . . ?
C012 C00Y C01A 122.0(3) . . ?
C00O C00Z C010 117.7(3) . . ?
C00O C00Z C017 120.2(3) . . ?
C010 C00Z C017 122.1(3) . . ?
C00N C010 C00Z 117.3(3) . . ?
C00N C010 C01E 120.8(3) . . ?
C00Z C010 C01E 121.9(3) . . ?
C00R C011 H01A 109.5 . . ?
C00R C011 H01B 109.5 . . ?
C00R C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00U C012 C00Y 117.8(3) . . ?
C00U C012 C01H 121.4(3) . . ?
C00Y C012 C01H 120.8(3) . . ?
C018 C013 P005 122.4(3) . . ?
C01B C013 P005 117.7(3) . . ?
C01B C013 C018 119.9(3) . . ?
C01P C014 P003 118.1(3) . . ?
C01U C014 P003 122.7(3) . . ?
C01U C014 C01P 119.0(4) . . ?
C00V C015 H015 120.2 . . ?
C01D C015 C00V 119.7(4) . . ?
C01D C015 H015 120.2 . . ?
C00T C016 H01D 109.5 . . ?
C00T C016 H01E 109.5 . . ?
C00T C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C00Z C017 H01G 109.5 . . ?
C00Z C017 H01H 109.5 . . ?
C00Z C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C013 C018 H018 120.6 . . ?
C01K C018 C013 118.7(4) . . ?
C01K C018 H018 120.6 . . ?
C00V C019 H019 120.0 . . ?
C00V C019 C01G 119.9(4) . . ?
C01G C019 H019 120.0 . . ?
C00Y C01A H01J 109.5 . . ?
C00Y C01A H01K 109.5 . . ?
C00Y C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C013 C01B H01M 120.0 . . ?
C013 C01B C01J 120.1(4) . . ?
C01J C01B H01M 120.0 . . ?
C01I C01C Br01 120.9(3) . . ?
C01I C01C C01N 119.7(4) . . ?
C01N C01C Br01 119.3(4) . . ?
C015 C01D H01N 120.0 . . ?
C01F C01D C015 120.0(4) . . ?
C01F C01D H01N 120.0 . . ?
C010 C01E H01O 109.5 . . ?
C010 C01E H01P 109.5 . . ?
C010 C01E H01Q 109.5 . . ?
H01O C01E H01P 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C01D C01F H01R 119.7 . . ?
C01G C01F C01D 120.5(4) . . ?
C01G C01F H01R 119.7 . . ?
C019 C01G H01S 119.9 . . ?
C01F C01G C019 120.1(4) . . ?
C01F C01G H01S 119.9 . . ?
C012 C01H H01T 109.5 . . ?
C012 C01H H01U 109.5 . . ?
C012 C01H H01V 109.5 . . ?
H01T C01H H01U 109.5 . . ?
H01T C01H H01V 109.5 . . ?
H01U C01H H01V 109.5 . . ?
C01C C01I Cl04 123.1(3) . . ?
C01C C01I C01Q 119.8(4) . . ?
C01Q C01I Cl04 117.2(4) . . ?
C01B C01J H01W 120.2 . . ?
C01L C01J C01B 119.7(5) . . ?
C01L C01J H01W 120.2 . . ?
C018 C01K H01X 119.7 . . ?
C01L C01K C018 120.7(5) . . ?
C01L C01K H01X 119.7 . . ?
C01J C01L H01Y 119.6 . . ?
C01K C01L C01J 120.9(4) . . ?
C01K C01L H01Y 119.6 . . ?
O00W C01M C01N 114.2(5) . . ?
C01R C01M O00W 123.5(5) . . ?
C01R C01M C01N 122.3(4) . . ?
C01C C01N C01M 118.0(5) . . ?
C01C C01N H4 121.0 . . ?
C01M C01N H4 121.0 . . ?
C01S C01O H01Z 120.0 . . ?
C01S C01O C01V 119.9(4) . . ?
C01V C01O H01Z 120.0 . . ?
C014 C01P H01 119.9 . . ?
C014 C01P C01S 120.3(5) . . ?
C01S C01P H01 119.9 . . ?
C01I C01Q H5 119.0 . . ?
C01R C01Q C01I 121.9(5) . . ?
C01R C01Q H5 119.0 . . ?
C01M C01R C01Q 118.2(5) . . ?
C01M C01R H6 120.9 . . ?
C01Q C01R H6 120.9 . . ?
C01O C01S C01P 120.4(5) . . ?
C01O C01S H1 119.8 . . ?
C01P C01S H1 119.8 . . ?
O00W C01T H7 109.5 . . ?
O00W C01T H 109.5 . . ?
O00W C01T HA 109.5 . . ?
H7 C01T H 109.5 . . ?
H7 C01T HA 109.5 . . ?
H C01T HA 109.5 . . ?
C014 C01U H2 120.2 . . ?
C014 C01U C01V 119.7(5) . . ?
C01V C01U H2 120.2 . . ?
C01O C01V C01U 120.7(5) . . ?
C01O C01V H3 119.6 . . ?
C01U C01V H3 119.6 . . ?
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
Br01 C01C 1.867(5) . ?
P002 O006 1.584(2) . ?
P002 O007 1.588(2) . ?
P002 O00B 1.465(2) . ?
P002 C00V 1.782(3) . ?
P003 O008 1.581(2) . ?
P003 O00A 1.597(2) . ?
P003 O00D 1.462(3) . ?
P003 C014 1.779(3) . ?
Cl04 C01I 1.749(4) . ?
P005 O009 1.597(3) . ?
P005 O00C 1.576(3) . ?
P005 O00E 1.459(3) . ?
P005 C013 1.780(3) . ?
O006 C00M 1.415(4) . ?
O007 C00O 1.415(4) . ?
O008 C00J 1.415(4) . ?
O009 C00U 1.415(4) . ?
O00A C00N 1.412(4) . ?
O00C C00X 1.409(4) . ?
C00F C00G 1.411(4) . ?
C00F C00O 1.390(5) . ?
C00F C00Q 1.523(4) . ?
C00G C00L 1.526(4) . ?
C00G C00N 1.393(5) . ?
C00H C00I 1.406(4) . ?
C00H C00M 1.398(5) . ?
C00H C00Q 1.525(4) . ?
C00I C00S 1.521(4) . ?
C00I C00U 1.395(5) . ?
C00J C00K 1.391(5) . ?
C00J C00R 1.387(5) . ?
C00K C00L 1.523(4) . ?
C00K C00P 1.411(4) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M C00Y 1.390(5) . ?
C00N C010 1.390(5) . ?
C00O C00Z 1.392(5) . ?
C00P C00S 1.526(4) . ?
C00P C00X 1.389(5) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00R C00T 1.399(5) . ?
C00R C011 1.513(5) . ?
C00S H00E 0.9900 . ?
C00S H00F 0.9900 . ?
C00T C00X 1.391(5) . ?
C00T C016 1.505(5) . ?
C00U C012 1.385(5) . ?
C00V C015 1.389(5) . ?
C00V C019 1.386(5) . ?
O00W C01M 1.372(6) . ?
O00W C01T 1.443(7) . ?
C00Y C012 1.395(5) . ?
C00Y C01A 1.513(5) . ?
C00Z C010 1.400(5) . ?
C00Z C017 1.509(5) . ?
C010 C01E 1.511(5) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 C01H 1.511(5) . ?
C013 C018 1.394(6) . ?
C013 C01B 1.388(6) . ?
C014 C01P 1.380(6) . ?
C014 C01U 1.369(6) . ?
C015 H015 0.9500 . ?
C015 C01D 1.388(5) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01K 1.393(6) . ?
C019 H019 0.9500 . ?
C019 C01G 1.387(6) . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B H01M 0.9500 . ?
C01B C01J 1.388(6) . ?
C01C C01I 1.372(6) . ?
C01C C01N 1.391(6) . ?
C01D H01N 0.9500 . ?
C01D C01F 1.378(7) . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01F H01R 0.9500 . ?
C01F C01G 1.367(7) . ?
C01G H01S 0.9500 . ?
C01H H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01I C01Q 1.377(7) . ?
C01J H01W 0.9500 . ?
C01J C01L 1.366(8) . ?
C01K H01X 0.9500 . ?
C01K C01L 1.366(8) . ?
C01L H01Y 0.9500 . ?
C01M C01N 1.410(8) . ?
C01M C01R 1.345(8) . ?
C01N H4 0.9500 . ?
C01O H01Z 0.9500 . ?
C01O C01S 1.349(8) . ?
C01O C01V 1.359(8) . ?
C01P H01 0.9500 . ?
C01P C01S 1.384(6) . ?
C01Q H5 0.9500 . ?
C01Q C01R 1.371(7) . ?
C01R H6 0.9500 . ?
C01S H1 0.9500 . ?
C01T H7 0.9800 . ?
C01T H 0.9800 . ?
C01T HA 0.9800 . ?
C01U H2 0.9500 . ?
C01U C01V 1.391(7) . ?
C01V H3 0.9500 . ?
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
Br01 C01C C01I Cl04 0.9(5) . . . . ?
Br01 C01C C01I C01Q -178.3(3) . . . . ?
Br01 C01C C01N C01M 179.6(3) . . . . ?
P002 O006 C00M C00H -79.0(3) . . . . ?
P002 O006 C00M C00Y 103.6(3) . . . . ?
P002 O007 C00O C00F 80.6(3) . . . . ?
P002 O007 C00O C00Z -102.1(3) . . . . ?
P002 C00V C015 C01D 175.5(3) . . . . ?
P002 C00V C019 C01G -175.0(3) . . . . ?
P003 O008 C00J C00K 85.9(3) . . . . ?
P003 O008 C00J C00R -99.1(3) . . . . ?
P003 O00A C00N C00G -85.7(3) . . . . ?
P003 O00A C00N C010 98.3(3) . . . . ?
P003 C014 C01P C01S 176.5(4) . . . . ?
P003 C014 C01U C01V -175.2(5) . . . . ?
Cl04 C01I C01Q C01R -179.7(4) . . . . ?
P005 O009 C00U C00I 85.7(4) . . . . ?
P005 O009 C00U C012 -98.2(3) . . . . ?
P005 O00C C00X C00P -82.4(4) . . . . ?
P005 O00C C00X C00T 104.4(3) . . . . ?
P005 C013 C018 C01K -179.4(3) . . . . ?
P005 C013 C01B C01J 179.6(3) . . . . ?
O006 P002 O007 C00O -95.6(2) . . . . ?
O006 P002 C00V C015 0.8(3) . . . . ?
O006 P002 C00V C019 175.7(3) . . . . ?
O006 C00M C00Y C012 174.6(3) . . . . ?
O006 C00M C00Y C01A -4.6(5) . . . . ?
O007 P002 O006 C00M 95.6(2) . . . . ?
O007 P002 C00V C015 109.7(3) . . . . ?
O007 P002 C00V C019 -75.5(3) . . . . ?
O007 C00O C00Z C010 -174.6(3) . . . . ?
O007 C00O C00Z C017 4.9(5) . . . . ?
O008 P003 O00A C00N 87.9(3) . . . . ?
O008 P003 C014 C01P -179.3(3) . . . . ?
O008 P003 C014 C01U -3.4(5) . . . . ?
O008 C00J C00K C00L -7.5(4) . . . . ?
O008 C00J C00K C00P 170.2(3) . . . . ?
O008 C00J C00R C00T -171.7(3) . . . . ?
O008 C00J C00R C011 5.5(5) . . . . ?
O009 P005 O00C C00X 83.0(3) . . . . ?
O009 P005 C013 C018 83.7(3) . . . . ?
O009 P005 C013 C01B -95.5(3) . . . . ?
O009 C00U C012 C00Y -174.3(3) . . . . ?
O009 C00U C012 C01H 6.2(5) . . . . ?
O00A P003 O008 C00J -88.1(3) . . . . ?
O00A P003 C014 C01P 72.9(4) . . . . ?
O00A P003 C014 C01U -111.1(4) . . . . ?
O00A C00N C010 C00Z 171.6(3) . . . . ?
O00A C00N C010 C01E -8.7(5) . . . . ?
O00B P002 O006 C00M -28.8(3) . . . . ?
O00B P002 O007 C00O 29.8(3) . . . . ?
O00B P002 C00V C015 -125.5(3) . . . . ?
O00B P002 C00V C019 49.3(3) . . . . ?
O00C P005 O009 C00U -85.0(3) . . . . ?
O00C P005 C013 C018 -23.9(3) . . . . ?
O00C P005 C013 C01B 156.9(3) . . . . ?
O00D P003 O008 C00J 37.4(3) . . . . ?
O00D P003 O00A C00N -39.2(3) . . . . ?
O00D P003 C014 C01P -51.8(4) . . . . ?
O00D P003 C014 C01U 124.2(4) . . . . ?
O00E P005 O009 C00U 44.5(3) . . . . ?
O00E P005 O00C C00X -44.9(3) . . . . ?
O00E P005 C013 C018 -151.6(3) . . . . ?
O00E P005 C013 C01B 29.2(4) . . . . ?
C00F C00G C00L C00K -93.0(4) . . . . ?
C00F C00G C00N O00A -172.4(3) . . . . ?
C00F C00G C00N C010 3.2(5) . . . . ?
C00F C00O C00Z C010 2.5(5) . . . . ?
C00F C00O C00Z C017 -178.0(3) . . . . ?
C00G C00F C00O O007 173.6(3) . . . . ?
C00G C00F C00O C00Z -3.5(5) . . . . ?
C00G C00F C00Q C00H 95.9(4) . . . . ?
C00G C00N C010 C00Z -4.1(5) . . . . ?
C00G C00N C010 C01E 175.6(3) . . . . ?
C00H C00I C00S C00P 91.8(4) . . . . ?
C00H C00I C00U O009 173.6(3) . . . . ?
C00H C00I C00U C012 -2.1(5) . . . . ?
C00H C00M C00Y C012 -2.6(5) . . . . ?
C00H C00M C00Y C01A 178.2(3) . . . . ?
C00I C00H C00M O006 -175.1(3) . . . . ?
C00I C00H C00M C00Y 2.0(5) . . . . ?
C00I C00H C00Q C00F -95.5(4) . . . . ?
C00I C00U C012 C00Y 1.5(6) . . . . ?
C00I C00U C012 C01H -178.0(4) . . . . ?
C00J C00K C00L C00G -86.4(4) . . . . ?
C00J C00K C00P C00S -175.4(3) . . . . ?
C00J C00K C00P C00X 1.3(4) . . . . ?
C00J C00R C00T C00X 1.5(5) . . . . ?
C00J C00R C00T C016 179.4(3) . . . . ?
C00K C00J C00R C00T 2.8(5) . . . . ?
C00K C00J C00R C011 180.0(3) . . . . ?
C00K C00P C00S C00I -99.1(4) . . . . ?
C00K C00P C00X O00C -169.6(3) . . . . ?
C00K C00P C00X C00T 2.9(5) . . . . ?
C00L C00G C00N O00A 6.7(4) . . . . ?
C00L C00G C00N C010 -177.7(3) . . . . ?
C00L C00K C00P C00S 2.3(5) . . . . ?
C00L C00K C00P C00X 179.0(3) . . . . ?
C00M C00H C00I C00S 178.3(3) . . . . ?
C00M C00H C00I C00U 0.3(4) . . . . ?
C00M C00H C00Q C00F 89.5(4) . . . . ?
C00M C00Y C012 C00U 0.8(5) . . . . ?
C00M C00Y C012 C01H -179.7(3) . . . . ?
C00N C00G C00L C00K 87.9(4) . . . . ?
C00O C00F C00G C00L -178.5(3) . . . . ?
C00O C00F C00G C00N 0.6(4) . . . . ?
C00O C00F C00Q C00H -88.1(4) . . . . ?
C00O C00Z C010 C00N 1.2(5) . . . . ?
C00O C00Z C010 C01E -178.5(3) . . . . ?
C00P C00K C00L C00G 96.0(4) . . . . ?
C00Q C00F C00G C00L -2.4(5) . . . . ?
C00Q C00F C00G C00N 176.7(3) . . . . ?
C00Q C00F C00O O007 -2.7(4) . . . . ?
C00Q C00F C00O C00Z -179.7(3) . . . . ?
C00Q C00H C00I C00S 3.1(5) . . . . ?
C00Q C00H C00I C00U -174.9(3) . . . . ?
C00Q C00H C00M O006 0.2(4) . . . . ?
C00Q C00H C00M C00Y 177.4(3) . . . . ?
C00R C00J C00K C00L 178.0(3) . . . . ?
C00R C00J C00K C00P -4.2(5) . . . . ?
C00R C00T C00X O00C 168.3(3) . . . . ?
C00R C00T C00X C00P -4.4(5) . . . . ?
C00S C00I C00U O009 -4.4(4) . . . . ?
C00S C00I C00U C012 179.9(3) . . . . ?
C00S C00P C00X O00C 7.2(4) . . . . ?
C00S C00P C00X C00T 179.7(3) . . . . ?
C00U C00I C00S C00P -90.3(4) . . . . ?
C00V P002 O006 C00M -155.6(2) . . . . ?
C00V P002 O007 C00O 156.0(2) . . . . ?
C00V C015 C01D C01F -0.6(6) . . . . ?
C00V C019 C01G C01F -0.9(7) . . . . ?
O00W C01M C01N C01C 178.8(4) . . . . ?
O00W C01M C01R C01Q -178.0(4) . . . . ?
C00X C00P C00S C00I 84.2(4) . . . . ?
C011 C00R C00T C00X -175.7(3) . . . . ?
C011 C00R C00T C016 2.2(5) . . . . ?
C013 P005 O009 C00U 170.1(3) . . . . ?
C013 P005 O00C C00X -171.8(3) . . . . ?
C013 C018 C01K C01L -0.4(6) . . . . ?
C013 C01B C01J C01L 0.2(6) . . . . ?
C014 P003 O008 C00J 165.8(3) . . . . ?
C014 P003 O00A C00N -166.4(3) . . . . ?
C014 C01P C01S C01O -1.1(8) . . . . ?
C014 C01U C01V C01O -1.1(10) . . . . ?
C015 C00V C019 C01G 0.0(6) . . . . ?
C015 C01D C01F C01G -0.3(7) . . . . ?
C016 C00T C00X O00C -9.6(5) . . . . ?
C016 C00T C00X C00P 177.7(3) . . . . ?
C017 C00Z C010 C00N -178.2(3) . . . . ?
C017 C00Z C010 C01E 2.1(6) . . . . ?
C018 C013 C01B C01J 0.4(6) . . . . ?
C018 C01K C01L C01J 1.0(7) . . . . ?
C019 C00V C015 C01D 0.7(6) . . . . ?
C01A C00Y C012 C00U -180.0(4) . . . . ?
C01A C00Y C012 C01H -0.5(6) . . . . ?
C01B C013 C018 C01K -0.2(6) . . . . ?
C01B C01J C01L C01K -0.9(7) . . . . ?
C01C C01I C01Q C01R -0.4(7) . . . . ?
C01D C01F C01G C019 1.1(7) . . . . ?
C01I C01C C01N C01M 0.0(6) . . . . ?
C01I C01Q C01R C01M -1.8(7) . . . . ?
C01N C01C C01I Cl04 -179.5(3) . . . . ?
C01N C01C C01I C01Q 1.3(6) . . . . ?
C01N C01M C01R C01Q 3.2(7) . . . . ?
C01P C014 C01U C01V 0.7(9) . . . . ?
C01R C01M C01N C01C -2.4(7) . . . . ?
C01S C01O C01V C01U 0.5(10) . . . . ?
C01T O00W C01M C01N 173.1(4) . . . . ?
C01T O00W C01M C01R -5.8(6) . . . . ?
C01U C014 C01P C01S 0.4(8) . . . . ?
C01V C01O C01S C01P 0.7(9) . . . . ?
