#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569958.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_1569958
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         'C45 H39 O9 P3, C3 H5 Cl O2'
_chemical_formula_sum            'C48 H44 Cl O11 P3'
_chemical_formula_weight         925.19
_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
_audit_creation_date             2023-01-01
_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                90
_cell_angle_beta                 94.079(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7954(4)
_cell_length_b                   16.3856(9)
_cell_length_c                   26.8810(15)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.43
_cell_volume                     4303.6(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            120432
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         1.456
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1674 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.9138.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0717
_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)+(0.1038P)²+7.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             9926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           q1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569958
_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   0.974
_shelx_estimated_absorpt_t_min   0.939
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00K(H00C,H00D), C010(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01I),
 C01D(H01M), C01E(H01N), C01G(H01R), C01I(H01V), C01J(H01W), C01L(H01Z),
 C01M(H01), C01P(H1), C01Q(H2)
2.d Idealised Me refined as rotating group:
 C013(H01C,H01D,H01E), C019(H01F,H01G,H01H), C01C(H01J,H01K,H01L), C01F(H01O,
 H01P,H01Q), C01H(H01S,H01T,H01U), C01K(H01X,H01Y,H), C5(H5A,H5B,H5C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
P001 P 0.45595(9) 0.49897(5) 0.65449(4) 0.0320(2) Uani 1 1 d . . . . .
P002 P 0.32019(9) 0.94695(6) 0.58653(4) 0.0317(2) Uani 1 1 d . . . . .
P003 P 0.54831(9) 0.81532(6) 0.84813(4) 0.0337(2) Uani 1 1 d . . . . .
O005 O 0.2629(3) 0.97252(15) 0.63804(9) 0.0329(5) Uani 1 1 d . . . . .
O006 O 0.2392(3) 0.86527(15) 0.57136(9) 0.0328(5) Uani 1 1 d . . . . .
O007 O 0.3927(3) 0.49708(14) 0.70748(10) 0.0345(6) Uani 1 1 d . . . . .
O009 O 0.4386(3) 0.87997(16) 0.82771(9) 0.0342(6) Uani 1 1 d . . . . .
O00A O 0.4654(3) 0.73299(16) 0.85387(9) 0.0350(6) Uani 1 1 d . . . . .
O00B O 0.3470(3) 0.54584(14) 0.61885(10) 0.0360(6) Uani 1 1 d . . . . .
O00C O 0.5946(3) 0.53219(16) 0.65600(11) 0.0405(6) Uani 1 1 d . . . . .
O00D O 0.4692(3) 0.94002(18) 0.58674(10) 0.0424(6) Uani 1 1 d . . . . .
O00E O 0.6659(3) 0.80719(18) 0.81751(11) 0.0432(7) Uani 1 1 d . . . . .
C00F C 0.2835(3) 0.7871(2) 0.58764(13) 0.0294(7) Uani 1 1 d . . . . .
C00G C 0.2449(3) 0.7593(2) 0.63385(13) 0.0274(7) Uani 1 1 d . . . . .
C00H C 0.2731(3) 0.6774(2) 0.64651(13) 0.0289(7) Uani 1 1 d . . . . .
C00I C 0.1723(3) 0.8175(2) 0.66752(13) 0.0292(7) Uani 1 1 d . . . . .
H00A H 0.1133 0.8548 0.6465 0.035 Uiso 1 1 calc R U . . .
H00B H 0.1124 0.7855 0.6884 0.035 Uiso 1 1 calc R U . . .
C00J C 0.3404(4) 0.6314(2) 0.61195(14) 0.0313(7) Uani 1 1 d . . . . .
C00K C 0.2625(3) 0.7677(2) 0.77552(13) 0.0300(7) Uani 1 1 d . . . . .
H00C H 0.2498 0.7816 0.8107 0.036 Uiso 1 1 calc R U . . .
H00D H 0.1713 0.7540 0.7595 0.036 Uiso 1 1 calc R U . . .
C00L C 0.2708(3) 0.8677(2) 0.70126(12) 0.0270(7) Uani 1 1 d . . . . .
C00M C 0.3356(3) 0.6315(2) 0.73708(13) 0.0297(7) Uani 1 1 d . . . . .
C00N C 0.3523(3) 0.6914(2) 0.77482(13) 0.0290(7) Uani 1 1 d . . . . .
C00O C 0.4617(4) 0.9670(2) 0.75811(14) 0.0325(7) Uani 1 1 d . . . . .
C00P C 0.4345(4) 0.3968(2) 0.63271(14) 0.0338(8) Uani 1 1 d . . . . .
C00Q C 0.3558(4) 0.7419(2) 0.55503(13) 0.0338(8) Uani 1 1 d . . . . .
C00R C 0.3157(3) 0.8436(2) 0.74989(13) 0.0281(7) Uani 1 1 d . . . . .
C00S C 0.4170(4) 0.5614(2) 0.74216(14) 0.0324(7) Uani 1 1 d . . . . .
C00T C 0.3192(4) 0.9418(2) 0.68429(13) 0.0306(7) Uani 1 1 d . . . . .
C00U C 0.4511(3) 0.6765(2) 0.81370(13) 0.0315(7) Uani 1 1 d . . . . .
C00V C 0.4132(4) 0.9918(2) 0.71032(14) 0.0320(7) Uani 1 1 d . . . . .
C00W C 0.2391(4) 1.0179(2) 0.54383(14) 0.0344(8) Uani 1 1 d . . . . .
C00X C 0.5157(4) 0.5474(2) 0.78111(14) 0.0345(8) Uani 1 1 d . . . . .
C00Y C 0.3877(4) 0.6608(2) 0.56821(14) 0.0345(8) Uani 1 1 d . . . . .
C00Z C 0.5354(4) 0.6077(2) 0.81762(13) 0.0336(8) Uani 1 1 d . . . . .
C010 C 0.2277(3) 0.6375(2) 0.69394(13) 0.0310(7) Uani 1 1 d . . . . .
H01A H 0.1491 0.6688 0.7052 0.037 Uiso 1 1 calc R U . . .
H01B H 0.1946 0.5818 0.6855 0.037 Uiso 1 1 calc R U . . .
C011 C 0.4066(4) 0.8954(2) 0.77653(13) 0.0318(7) Uani 1 1 d . . . . .
C012 C 0.5818(4) 0.8505(3) 0.91045(14) 0.0398(9) Uani 1 1 d . . . . .
C013 C 0.5673(4) 1.0141(2) 0.79018(16) 0.0433(9) Uani 1 1 d . . . . .
H01C H 0.5909 1.0643 0.7729 0.065 Uiso 1 1 calc R U . . .
H01D H 0.6496 0.9805 0.7964 0.065 Uiso 1 1 calc R U . . .
H01E H 0.5300 1.0279 0.8220 0.065 Uiso 1 1 calc R U . . .
C014 C 0.2977(4) 1.0323(3) 0.49929(16) 0.0482(10) Uani 1 1 d . . . . .
H014 H 0.3824 1.0072 0.4933 0.058 Uiso 1 1 calc R U . . .
C015 C 0.5283(4) 0.3394(2) 0.65228(16) 0.0408(9) Uani 1 1 d . . . . .
H015 H 0.5971 0.3550 0.6772 0.049 Uiso 1 1 calc R U . . .
C016 C 0.3353(4) 0.3738(2) 0.59610(16) 0.0422(9) Uani 1 1 d . . . . .
H016 H 0.2711 0.4127 0.5825 0.051 Uiso 1 1 calc R U . . .
C017 C 0.1143(4) 1.0539(2) 0.55226(17) 0.0448(10) Uani 1 1 d . . . . .
H017 H 0.0732 1.0449 0.5828 0.054 Uiso 1 1 calc R U . . .
C018 C 0.4224(4) 0.2369(2) 0.59961(16) 0.0440(10) Uani 1 1 d . . . . .
H018 H 0.4170 0.1818 0.5885 0.053 Uiso 1 1 calc R U . . .
C019 C 0.6467(4) 0.5998(3) 0.85937(16) 0.0437(9) Uani 1 1 d . . . . .
H01F H 0.6409 0.5460 0.8749 0.066 Uiso 1 1 calc R U . . .
H01G H 0.6348 0.6423 0.8844 0.066 Uiso 1 1 calc R U . . .
H01H H 0.7364 0.6061 0.8458 0.066 Uiso 1 1 calc R U . . .
C01B C 0.1102(5) 1.1187(3) 0.47214(18) 0.0539(11) Uani 1 1 d . . . . .
H01I H 0.0667 1.1541 0.4479 0.065 Uiso 1 1 calc R U . . .
C01C C 0.4584(4) 1.0705(2) 0.68728(16) 0.0430(9) Uani 1 1 d . . . . .
H01J H 0.5072 1.1041 0.7129 0.064 Uiso 1 1 calc R U . . .
H01K H 0.3779 1.1002 0.6731 0.064 Uiso 1 1 calc R U . . .
H01L H 0.5192 1.0583 0.6609 0.064 Uiso 1 1 calc R U . . .
C01D C 0.3304(5) 0.2935(3) 0.57946(17) 0.0476(10) Uani 1 1 d . . . . .
H01M H 0.2633 0.2775 0.5541 0.057 Uiso 1 1 calc R U . . .
C01E C 0.5299(5) 0.8117(3) 0.95071(16) 0.0534(11) Uani 1 1 d . . . . .
H01N H 0.4812 0.7618 0.9462 0.064 Uiso 1 1 calc R U . . .
C01F C 0.5960(4) 0.4688(3) 0.78351(17) 0.0467(10) Uani 1 1 d . . . . .
H01O H 0.6811 0.4762 0.7670 0.070 Uiso 1 1 calc R U . . .
H01P H 0.5414 0.4255 0.7667 0.070 Uiso 1 1 calc R U . . .
H01Q H 0.6176 0.4537 0.8185 0.070 Uiso 1 1 calc R U . . .
C01G C 0.0502(5) 1.1033(3) 0.51551(19) 0.0524(11) Uani 1 1 d . . . . .
H01R H -0.0365 1.1267 0.5207 0.063 Uiso 1 1 calc R U . . .
C01H C 0.4720(5) 0.6075(3) 0.53569(17) 0.0512(11) Uani 1 1 d . . . . .
H01S H 0.5670 0.6266 0.5379 0.077 Uiso 1 1 calc R U . . .
H01T H 0.4341 0.6106 0.5010 0.077 Uiso 1 1 calc R U . . .
H01U H 0.4691 0.5508 0.5472 0.077 Uiso 1 1 calc R U . . .
C01I C 0.2340(5) 1.0829(3) 0.46335(18) 0.0578(12) Uani 1 1 d . . . . .
H01V H 0.2751 1.0930 0.4330 0.069 Uiso 1 1 calc R U . . .
C01J C 0.5212(4) 0.2592(2) 0.63529(17) 0.0459(10) Uani 1 1 d . . . . .
H01W H 0.5853 0.2199 0.6486 0.055 Uiso 1 1 calc R U . . .
C01K C 0.3956(5) 0.7772(3) 0.50650(16) 0.0486(10) Uani 1 1 d . . . . .
H01X H 0.3437 0.8274 0.4992 0.073 Uiso 1 1 calc R U . . .
H01Y H 0.3753 0.7376 0.4796 0.073 Uiso 1 1 calc R U . . .
H H 0.4938 0.7895 0.5090 0.073 Uiso 1 1 calc R U . . .
C01L C 0.6570(5) 0.9226(3) 0.91753(18) 0.0567(12) Uani 1 1 d . . . . .
H01Z H 0.6968 0.9480 0.8903 0.068 Uiso 1 1 calc R U . . .
C01M C 0.6186(6) 0.9186(4) 1.00467(19) 0.0695(15) Uani 1 1 d . . . . .
H01 H 0.6289 0.9425 1.0369 0.083 Uiso 1 1 calc R U . . .
C01P C 0.5496(6) 0.8463(4) 0.99792(18) 0.0686(15) Uani 1 1 d . . . . .
H1 H 0.5148 0.8196 1.0257 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.6730(6) 0.9567(3) 0.96509(19) 0.0675(14) Uani 1 1 d . . . . .
H2 H 0.7217 1.0065 0.9702 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.90019(14) 0.69064(10) 0.62276(5) 0.0713(4) Uani 1 1 d . . . . .
O1 O 0.8831(3) 0.73853(17) 0.72965(9) 0.0376(6) Uani 1 1 d . . . . .
C2 C 0.7495(5) 0.7065(3) 0.6546(2) 0.0603(14) Uani 1 1 d . . . . .
H2A H 0.6955 0.6547 0.6533 0.072 Uiso 1 1 calc R U . . .
O3 O 0.6686(4) 0.7354(4) 0.73041(17) 0.1020(17) Uani 1 1 d . . . . .
H3 H 0.6839 0.7575 0.7584 0.153 Uiso 1 1 calc R U . . .
C4 C 0.7849(6) 0.7275(3) 0.7087(2) 0.0606(15) Uani 1 1 d . . . . .
C5 C 0.6610(7) 0.7736(4) 0.6297(3) 0.093(2) Uani 1 1 d . . . . .
H5A H 0.7192 0.8195 0.6212 0.140 Uiso 1 1 calc R U . . .
H5B H 0.5941 0.7923 0.6526 0.140 Uiso 1 1 calc R U . . .
H5C H 0.6128 0.7522 0.5992 0.140 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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
O007 P001 C00P 103.37(15) . . ?
O00B P001 O007 105.20(14) . . ?
O00B P001 C00P 101.45(16) . . ?
O00C P001 O007 113.73(16) . . ?
O00C P001 O00B 114.95(16) . . ?
O00C P001 C00P 116.55(16) . . ?
O005 P002 O006 104.13(14) . . ?
O005 P002 C00W 102.76(15) . . ?
O006 P002 C00W 101.08(16) . . ?
O00D P002 O005 115.57(16) . . ?
O00D P002 O006 114.46(15) . . ?
O00D P002 C00W 116.89(17) . . ?
O009 P003 O00A 105.27(14) . . ?
O009 P003 C012 100.65(16) . . ?
O00A P003 C012 104.20(17) . . ?
O00E P003 O009 114.05(16) . . ?
O00E P003 O00A 113.84(16) . . ?
O00E P003 C012 117.24(18) . . ?
C00T O005 P002 122.1(2) . . ?
C00F O006 P002 123.1(2) . . ?
C00S O007 P001 121.1(2) . . ?
C011 O009 P003 123.9(2) . . ?
C00U O00A P003 120.2(2) . . ?
C00J O00B P001 125.7(2) . . ?
C00G C00F O006 118.2(3) . . ?
C00Q C00F O006 116.7(3) . . ?
C00Q C00F C00G 124.9(3) . . ?
C00F C00G C00H 117.6(3) . . ?
C00F C00G C00I 119.4(3) . . ?
C00H C00G C00I 123.0(3) . . ?
C00G C00H C010 123.1(3) . . ?
C00J C00H C00G 116.5(3) . . ?
C00J C00H C010 120.3(3) . . ?
C00G C00I H00A 109.0 . . ?
C00G C00I H00B 109.0 . . ?
H00A C00I H00B 107.8 . . ?
C00L C00I C00G 112.9(3) . . ?
C00L C00I H00A 109.0 . . ?
C00L C00I H00B 109.0 . . ?
C00H C00J O00B 117.8(3) . . ?
C00Y C00J O00B 116.2(3) . . ?
C00Y C00J C00H 125.5(3) . . ?
H00C C00K H00D 107.4 . . ?
C00N C00K H00C 108.2 . . ?
C00N C00K H00D 108.2 . . ?
C00N C00K C00R 116.3(3) . . ?
C00R C00K H00C 108.2 . . ?
C00R C00K H00D 108.2 . . ?
C00R C00L C00I 123.1(3) . . ?
C00T C00L C00I 119.6(3) . . ?
C00T C00L C00R 117.3(3) . . ?
C00N C00M C010 122.9(3) . . ?
C00S C00M C00N 117.6(3) . . ?
C00S C00M C010 119.3(3) . . ?
C00M C00N C00K 122.6(3) . . ?
C00U C00N C00K 120.2(3) . . ?
C00U C00N C00M 117.1(3) . . ?
C00V C00O C013 123.3(3) . . ?
C011 C00O C00V 117.1(3) . . ?
C011 C00O C013 119.5(3) . . ?
C015 C00P P001 116.9(3) . . ?
C016 C00P P001 123.3(3) . . ?
C016 C00P C015 119.7(4) . . ?
C00F C00Q C00Y 117.5(3) . . ?
C00F C00Q C01K 121.4(3) . . ?
C00Y C00Q C01K 121.0(3) . . ?
C00L C00R C00K 123.6(3) . . ?
C011 C00R C00K 119.3(3) . . ?
C011 C00R C00L 117.0(3) . . ?
C00M C00S O007 118.6(3) . . ?
C00X C00S O007 116.6(3) . . ?
C00X C00S C00M 124.6(3) . . ?
C00L C00T O005 118.5(3) . . ?
C00V C00T O005 115.9(3) . . ?
C00V C00T C00L 125.5(3) . . ?
C00N C00U O00A 118.8(3) . . ?
C00N C00U C00Z 124.9(3) . . ?
C00Z C00U O00A 116.2(3) . . ?
C00O C00V C01C 122.4(3) . . ?
C00T C00V C00O 117.5(3) . . ?
C00T C00V C01C 120.1(3) . . ?
C014 C00W P002 118.4(3) . . ?
C014 C00W C017 119.5(4) . . ?
C017 C00W P002 122.0(3) . . ?
C00S C00X C00Z 117.8(3) . . ?
C00S C00X C01F 120.3(4) . . ?
C00Z C00X C01F 121.9(4) . . ?
C00J C00Y C00Q 117.5(3) . . ?
C00J C00Y C01H 121.2(3) . . ?
C00Q C00Y C01H 121.3(3) . . ?
C00U C00Z C019 121.0(3) . . ?
C00X C00Z C00U 117.8(3) . . ?
C00X C00Z C019 121.1(3) . . ?
C00H C010 H01A 108.3 . . ?
C00H C010 H01B 108.3 . . ?
C00M C010 C00H 116.0(3) . . ?
C00M C010 H01A 108.3 . . ?
C00M C010 H01B 108.3 . . ?
H01A C010 H01B 107.4 . . ?
C00O C011 O009 115.5(3) . . ?
C00R C011 O009 118.8(3) . . ?
C00R C011 C00O 125.4(3) . . ?
C01E C012 P003 122.3(3) . . ?
C01E C012 C01L 120.1(4) . . ?
C01L C012 P003 117.5(3) . . ?
C00O C013 H01C 109.5 . . ?
C00O C013 H01D 109.5 . . ?
C00O C013 H01E 109.5 . . ?
H01C C013 H01D 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00W C014 H014 119.7 . . ?
C00W C014 C01I 120.7(4) . . ?
C01I C014 H014 119.7 . . ?
C00P C015 H015 120.1 . . ?
C00P C015 C01J 119.9(4) . . ?
C01J C015 H015 120.1 . . ?
C00P C016 H016 120.3 . . ?
C00P C016 C01D 119.5(4) . . ?
C01D C016 H016 120.3 . . ?
C00W C017 H017 120.4 . . ?
C00W C017 C01G 119.2(4) . . ?
C01G C017 H017 120.4 . . ?
C01D C018 H018 119.7 . . ?
C01J C018 H018 119.7 . . ?
C01J C018 C01D 120.6(4) . . ?
C00Z C019 H01F 109.5 . . ?
C00Z C019 H01G 109.5 . . ?
C00Z C019 H01H 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C01G C01B H01I 119.9 . . ?
C01G C01B C01I 120.3(4) . . ?
C01I C01B H01I 119.9 . . ?
C00V C01C H01J 109.5 . . ?
C00V C01C H01K 109.5 . . ?
C00V C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
C016 C01D H01M 119.8 . . ?
C018 C01D C016 120.3(4) . . ?
C018 C01D H01M 119.8 . . ?
C012 C01E H01N 120.3 . . ?
C012 C01E C01P 119.4(5) . . ?
C01P C01E H01N 120.3 . . ?
C00X C01F H01O 109.5 . . ?
C00X C01F H01P 109.5 . . ?
C00X C01F H01Q 109.5 . . ?
H01O C01F H01P 109.5 . . ?
H01O C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C017 C01G H01R 119.6 . . ?
C01B C01G C017 120.9(4) . . ?
C01B C01G H01R 119.6 . . ?
C00Y C01H H01S 109.5 . . ?
C00Y C01H H01T 109.5 . . ?
C00Y C01H H01U 109.5 . . ?
H01S C01H H01T 109.5 . . ?
H01S C01H H01U 109.5 . . ?
H01T C01H H01U 109.5 . . ?
C014 C01I H01V 120.3 . . ?
C01B C01I C014 119.4(4) . . ?
C01B C01I H01V 120.3 . . ?
C015 C01J H01W 120.0 . . ?
C018 C01J C015 120.0(4) . . ?
C018 C01J H01W 120.0 . . ?
C00Q C01K H01X 109.5 . . ?
C00Q C01K H01Y 109.5 . . ?
C00Q C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
C012 C01L H01Z 120.4 . . ?
C01Q C01L C012 119.2(5) . . ?
C01Q C01L H01Z 120.4 . . ?
C01P C01M H01 119.8 . . ?
C01P C01M C01Q 120.4(5) . . ?
C01Q C01M H01 119.8 . . ?
C01E C01P H1 119.7 . . ?
C01M C01P C01E 120.6(5) . . ?
C01M C01P H1 119.7 . . ?
C01L C01Q H2 119.9 . . ?
C01M C01Q C01L 120.2(5) . . ?
C01M C01Q H2 119.9 . . ?
Cl1 C2 H2A 108.3 . . ?
C4 C2 Cl1 110.8(3) . . ?
C4 C2 H2A 108.3 . . ?
C4 C2 C5 110.1(5) . . ?
C5 C2 Cl1 111.0(4) . . ?
C5 C2 H2A 108.3 . . ?
C4 O3 H3 109.5 . . ?
O1 C4 C2 131.7(4) . . ?
O1 C4 O3 120.7(5) . . ?
O3 C4 C2 107.5(5) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
P001 O007 1.594(3) . ?
P001 O00B 1.582(3) . ?
P001 O00C 1.461(3) . ?
P001 C00P 1.781(4) . ?
P002 O005 1.587(3) . ?
P002 O006 1.594(3) . ?
P002 O00D 1.463(3) . ?
P002 C00W 1.780(4) . ?
P003 O009 1.580(3) . ?
P003 O00A 1.588(3) . ?
P003 O00E 1.469(3) . ?
P003 C012 1.780(4) . ?
O005 C00T 1.417(4) . ?
O006 C00F 1.413(4) . ?
O007 C00S 1.416(4) . ?
O009 C011 1.412(4) . ?
O00A C00U 1.421(4) . ?
O00B C00J 1.415(4) . ?
C00F C00G 1.400(5) . ?
C00F C00Q 1.381(5) . ?
C00G C00H 1.408(5) . ?
C00G C00I 1.525(5) . ?
C00H C00J 1.397(5) . ?
C00H C010 1.526(5) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00L 1.519(5) . ?
C00J C00Y 1.381(5) . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00K C00N 1.529(5) . ?
C00K C00R 1.531(5) . ?
C00L C00R 1.406(5) . ?
C00L C00T 1.392(5) . ?
C00M C00N 1.413(5) . ?
C00M C00S 1.400(5) . ?
C00M C010 1.516(5) . ?
C00N C00U 1.394(5) . ?
C00O C00V 1.398(5) . ?
C00O C011 1.397(5) . ?
C00O C013 1.510(5) . ?
C00P C015 1.391(5) . ?
C00P C016 1.385(6) . ?
C00Q C00Y 1.405(5) . ?
C00Q C01K 1.503(5) . ?
C00R C011 1.391(5) . ?
C00S C00X 1.392(5) . ?
C00T C00V 1.385(5) . ?
C00U C00Z 1.397(5) . ?
C00V C01C 1.510(5) . ?
C00W C014 1.384(6) . ?
C00W C017 1.391(5) . ?
C00X C00Z 1.396(5) . ?
C00X C01F 1.508(5) . ?
C00Y C01H 1.520(5) . ?
C00Z C019 1.514(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C012 C01E 1.383(6) . ?
C012 C01L 1.398(6) . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C014 H014 0.9500 . ?
C014 C01I 1.388(6) . ?
C015 H015 0.9500 . ?
C015 C01J 1.392(6) . ?
C016 H016 0.9500 . ?
C016 C01D 1.391(6) . ?
C017 H017 0.9500 . ?
C017 C01G 1.392(6) . ?
C018 H018 0.9500 . ?
C018 C01D 1.377(6) . ?
C018 C01J 1.363(6) . ?
C019 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C01B H01I 0.9500 . ?
C01B C01G 1.366(7) . ?
C01B C01I 1.382(7) . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01D H01M 0.9500 . ?
C01E H01N 0.9500 . ?
C01E C01P 1.391(7) . ?
C01F H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01G H01R 0.9500 . ?
C01H H01S 0.9800 . ?
C01H H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01I H01V 0.9500 . ?
C01J H01W 0.9500 . ?
C01K H01X 0.9800 . ?
C01K H01Y 0.9800 . ?
C01K H 0.9800 . ?
C01L H01Z 0.9500 . ?
C01L C01Q 1.394(7) . ?
C01M H01 0.9500 . ?
C01M C01P 1.369(9) . ?
C01M C01Q 1.374(8) . ?
C01P H1 0.9500 . ?
C01Q H2 0.9500 . ?
Cl1 C2 1.778(6) . ?
O1 C4 1.094(6) . ?
C2 H2A 1.0000 . ?
C2 C4 1.511(8) . ?
C2 C5 1.526(7) . ?
O3 H3 0.8400 . ?
O3 C4 1.322(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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
P001 O007 C00S C00M 82.7(4) . . . . ?
P001 O007 C00S C00X -101.3(3) . . . . ?
P001 O00B C00J C00H -83.4(4) . . . . ?
P001 O00B C00J C00Y 103.9(4) . . . . ?
P001 C00P C015 C01J -177.2(3) . . . . ?
P001 C00P C016 C01D 176.6(3) . . . . ?
P002 O005 C00T C00L -86.3(3) . . . . ?
P002 O005 C00T C00V 97.6(3) . . . . ?
P002 O006 C00F C00G 86.0(4) . . . . ?
P002 O006 C00F C00Q -97.5(3) . . . . ?
P002 C00W C014 C01I 175.8(4) . . . . ?
P002 C00W C017 C01G -174.4(3) . . . . ?
P003 O009 C011 C00O -103.5(3) . . . . ?
P003 O009 C011 C00R 81.8(4) . . . . ?
P003 O00A C00U C00N -80.0(4) . . . . ?
P003 O00A C00U C00Z 102.5(3) . . . . ?
P003 C012 C01E C01P -174.3(4) . . . . ?
P003 C012 C01L C01Q 173.3(4) . . . . ?
O005 P002 O006 C00F -86.9(3) . . . . ?
O005 P002 C00W C014 158.6(3) . . . . ?
O005 P002 C00W C017 -26.5(4) . . . . ?
O005 C00T C00V C00O 174.3(3) . . . . ?
O005 C00T C00V C01C -4.8(5) . . . . ?
O006 P002 O005 C00T 86.6(3) . . . . ?
O006 P002 C00W C014 -94.0(3) . . . . ?
O006 P002 C00W C017 81.0(4) . . . . ?
O006 C00F C00G C00H 171.3(3) . . . . ?
O006 C00F C00G C00I -7.3(5) . . . . ?
O006 C00F C00Q C00Y -173.2(3) . . . . ?
O006 C00F C00Q C01K 5.1(5) . . . . ?
O007 P001 O00B C00J 87.6(3) . . . . ?
O007 P001 C00P C015 -78.9(3) . . . . ?
O007 P001 C00P C016 104.6(3) . . . . ?
O007 C00S C00X C00Z -175.9(3) . . . . ?
O007 C00S C00X C01F 3.2(5) . . . . ?
O009 P003 O00A C00U 90.8(3) . . . . ?
O009 P003 C012 C01E 104.1(4) . . . . ?
O009 P003 C012 C01L -72.3(4) . . . . ?
O00A P003 O009 C011 -91.5(3) . . . . ?
O00A P003 C012 C01E -4.8(4) . . . . ?
O00A P003 C012 C01L 178.8(3) . . . . ?
O00A C00U C00Z C00X 174.4(3) . . . . ?
O00A C00U C00Z C019 -7.1(5) . . . . ?
O00B P001 O007 C00S -88.4(3) . . . . ?
O00B P001 C00P C015 172.2(3) . . . . ?
O00B P001 C00P C016 -4.3(4) . . . . ?
O00B C00J C00Y C00Q 166.4(3) . . . . ?
O00B C00J C00Y C01H -13.9(5) . . . . ?
O00C P001 O007 C00S 38.2(3) . . . . ?
O00C P001 O00B C00J -38.3(3) . . . . ?
O00C P001 C00P C015 46.6(4) . . . . ?
O00C P001 C00P C016 -129.9(3) . . . . ?
O00D P002 O005 C00T -39.8(3) . . . . ?
O00D P002 O006 C00F 40.2(3) . . . . ?
O00D P002 C00W C014 30.9(4) . . . . ?
O00D P002 C00W C017 -154.1(3) . . . . ?
O00E P003 O009 C011 34.0(3) . . . . ?
O00E P003 O00A C00U -34.8(3) . . . . ?
O00E P003 C012 C01E -131.6(4) . . . . ?
O00E P003 C012 C01L 52.0(4) . . . . ?
C00F C00G C00H C00J 1.5(5) . . . . ?
C00F C00G C00H C010 -175.6(3) . . . . ?
C00F C00G C00I C00L -87.3(4) . . . . ?
C00F C00Q C00Y C00J 2.2(5) . . . . ?
C00F C00Q C00Y C01H -177.5(4) . . . . ?
C00G C00F C00Q C00Y 3.0(6) . . . . ?
C00G C00F C00Q C01K -178.7(4) . . . . ?
C00G C00H C00J O00B -168.2(3) . . . . ?
C00G C00H C00J C00Y 3.8(5) . . . . ?
C00G C00H C010 C00M -99.3(4) . . . . ?
C00G C00I C00L C00R -92.7(4) . . . . ?
C00G C00I C00L C00T 88.2(4) . . . . ?
C00H C00G C00I C00L 94.1(4) . . . . ?
C00H C00J C00Y C00Q -5.7(6) . . . . ?
C00H C00J C00Y C01H 174.0(4) . . . . ?
C00I C00G C00H C00J -180.0(3) . . . . ?
C00I C00G C00H C010 3.0(5) . . . . ?
C00I C00L C00R C00K -4.6(5) . . . . ?
C00I C00L C00R C011 179.7(3) . . . . ?
C00I C00L C00T O005 7.0(4) . . . . ?
C00I C00L C00T C00V -177.3(3) . . . . ?
C00J C00H C010 C00M 83.8(4) . . . . ?
C00K C00N C00U O00A 0.5(5) . . . . ?
C00K C00N C00U C00Z 177.8(3) . . . . ?
C00K C00R C011 O009 -5.1(5) . . . . ?
C00K C00R C011 C00O -179.2(3) . . . . ?
C00L C00R C011 O009 170.8(3) . . . . ?
C00L C00R C011 C00O -3.3(5) . . . . ?
C00L C00T C00V C00O -1.5(5) . . . . ?
C00L C00T C00V C01C 179.3(3) . . . . ?
C00M C00N C00U O00A -176.3(3) . . . . ?
C00M C00N C00U C00Z 1.0(5) . . . . ?
C00M C00S C00X C00Z -0.3(5) . . . . ?
C00M C00S C00X C01F 178.8(3) . . . . ?
C00N C00K C00R C00L 98.8(4) . . . . ?
C00N C00K C00R C011 -85.6(4) . . . . ?
C00N C00M C00S O007 173.9(3) . . . . ?
C00N C00M C00S C00X -1.7(5) . . . . ?
C00N C00M C010 C00H 92.9(4) . . . . ?
C00N C00U C00Z C00X -3.0(5) . . . . ?
C00N C00U C00Z C019 175.6(3) . . . . ?
C00P P001 O007 C00S 165.6(3) . . . . ?
C00P P001 O00B C00J -165.0(3) . . . . ?
C00P C015 C01J C018 -0.1(6) . . . . ?
C00P C016 C01D C018 0.7(6) . . . . ?
C00Q C00F C00G C00H -4.9(5) . . . . ?
C00Q C00F C00G C00I 176.5(3) . . . . ?
C00R C00K C00N C00M -92.1(4) . . . . ?
C00R C00K C00N C00U 91.2(4) . . . . ?
C00R C00L C00T O005 -172.2(3) . . . . ?
C00R C00L C00T C00V 3.5(5) . . . . ?
C00S C00M C00N C00K -175.4(3) . . . . ?
C00S C00M C00N C00U 1.3(5) . . . . ?
C00S C00M C010 C00H -91.5(4) . . . . ?
C00S C00X C00Z C00U 2.5(5) . . . . ?
C00S C00X C00Z C019 -176.0(3) . . . . ?
C00T C00L C00R C00K 174.6(3) . . . . ?
C00T C00L C00R C011 -1.1(4) . . . . ?
C00V C00O C011 O009 -169.0(3) . . . . ?
C00V C00O C011 C00R 5.3(5) . . . . ?
C00W P002 O005 C00T -168.3(3) . . . . ?
C00W P002 O006 C00F 166.8(3) . . . . ?
C00W C014 C01I C01B -0.5(8) . . . . ?
C00W C017 C01G C01B -2.0(7) . . . . ?
C010 C00H C00J O00B 8.9(5) . . . . ?
C010 C00H C00J C00Y -179.1(3) . . . . ?
C010 C00M C00N C00K 0.2(5) . . . . ?
C010 C00M C00N C00U 177.0(3) . . . . ?
C010 C00M C00S O007 -1.9(5) . . . . ?
C010 C00M C00S C00X -177.5(3) . . . . ?
C011 C00O C00V C00T -2.7(5) . . . . ?
C011 C00O C00V C01C 176.4(3) . . . . ?
C012 P003 O009 C011 160.5(3) . . . . ?
C012 P003 O00A C00U -163.7(3) . . . . ?
C012 C01E C01P C01M 0.6(8) . . . . ?
C012 C01L C01Q C01M 1.8(8) . . . . ?
C013 C00O C00V C00T 178.2(3) . . . . ?
C013 C00O C00V C01C -2.7(6) . . . . ?
C013 C00O C011 O009 10.1(5) . . . . ?
C013 C00O C011 C00R -175.6(3) . . . . ?
C014 C00W C017 C01G 0.5(6) . . . . ?
C015 C00P C016 C01D 0.2(6) . . . . ?
C016 C00P C015 C01J -0.6(6) . . . . ?
C017 C00W C014 C01I 0.8(7) . . . . ?
C01D C018 C01J C015 1.1(6) . . . . ?
C01E C012 C01L C01Q -3.2(7) . . . . ?
C01F C00X C00Z C00U -176.6(3) . . . . ?
C01F C00X C00Z C019 4.9(5) . . . . ?
C01G C01B C01I C014 -1.0(8) . . . . ?
C01I C01B C01G C017 2.2(8) . . . . ?
C01J C018 C01D C016 -1.4(7) . . . . ?
C01K C00Q C00Y C00J -176.1(4) . . . . ?
C01K C00Q C00Y C01H 4.2(6) . . . . ?
C01L C012 C01E C01P 2.0(7) . . . . ?
C01P C01M C01Q C01L 0.7(9) . . . . ?
C01Q C01M C01P C01E -2.0(9) . . . . ?
Cl1 C2 C4 O1 5.3(7) . . . . ?
Cl1 C2 C4 O3 -177.8(4) . . . . ?
C5 C2 C4 O1 -118.0(6) . . . . ?
C5 C2 C4 O3 59.0(6) . . . . ?
