#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569967.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_1569967
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, 2(C7 H6 Cl F O)'
_chemical_formula_sum            'C59 H51 Cl2 F2 O11 P3'
_chemical_formula_weight         1137.81
_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             2023-03-25
_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                101.345(2)
_cell_angle_beta                 106.6140(10)
_cell_angle_gamma                90.4110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5368(3)
_cell_length_b                   15.9874(5)
_cell_length_c                   16.9175(6)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.12
_cell_measurement_theta_min      2.79
_cell_volume                     2671.41(15)
_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 0.989
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33957
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_min         3.534
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7269.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         9644
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0413
_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)+(0.0499P)²+1.9893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8947
_reflns_number_total             9644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           q1_CCDC6
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_database_code               1569967
_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   0.768
_shelx_estimated_absorpt_t_min   0.688
_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. Rigid bond restraints
 C023, C022
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C024, C023
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00Q(H00C,H00D), C00X(H00E,H00F)
3.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C017(H017), C019(H019), C01F(H3), C01K(H01M), C01L(H01N),
 C01N(H4), C01O(H01R), C01Q(H01V), C01S(H01W), C01T(H01X), C01U(H01Y), C01V(H5),
  C01W(H01Z), C01Y(H01), C01Z(H1), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024)
3.c Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01E(H01G,H01H,H01I), C01G(H01J,
 H01K,H01L), C01M(H01O,H01P,H01Q), C01P(H01S,H01T,H01U), C01X(H2,H,HA),
 C025(H02A,H02B,H02C)
;
_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
P001 P 0.65492(5) 0.26377(3) 0.54595(3) 0.02828(12) Uani 1 1 d . . . . .
P002 P 0.73421(4) 0.57795(3) 0.29015(3) 0.02617(11) Uani 1 1 d . . . . .
P003 P 0.37601(5) 0.14958(3) 0.07028(3) 0.02863(12) Uani 1 1 d . . . . .
Cl00 Cl 1.18107(7) 0.01087(5) 0.41834(5) 0.0698(2) Uani 1 1 d . . . . .
Cl1 Cl 0.82017(10) 0.44542(5) -0.14278(6) 0.0920(3) Uani 1 1 d . . . . .
O006 O 0.68722(12) 0.59414(8) 0.37289(8) 0.0275(3) Uani 1 1 d . . . . .
O007 O 0.60026(12) 0.55700(8) 0.21426(8) 0.0268(3) Uani 1 1 d . . . . .
O008 O 0.62283(12) 0.36169(8) 0.56018(7) 0.0278(3) Uani 1 1 d . . . . .
O009 O 0.31550(13) 0.13587(8) 0.14305(7) 0.0289(3) Uani 1 1 d . . . . .
O00A O 0.33992(12) 0.24323(8) 0.05691(7) 0.0280(3) Uani 1 1 d . . . . .
O00B O 0.51741(13) 0.21597(8) 0.48736(7) 0.0299(3) Uani 1 1 d . . . . .
O00C O 0.82909(13) 0.51219(9) 0.28701(9) 0.0343(3) Uani 1 1 d . . . . .
O00D O 0.76753(14) 0.24474(10) 0.51310(9) 0.0396(3) Uani 1 1 d . . . . .
O00E O 0.87758(15) 0.28906(10) 0.29598(10) 0.0426(3) Uani 1 1 d . . . . .
F00F F 0.91816(17) 0.05344(11) 0.43339(11) 0.0691(5) Uani 1 1 d . . . . .
O00G O 0.51623(15) 0.13391(10) 0.08523(10) 0.0431(3) Uani 1 1 d . . . . .
F00H F 0.82633(18) 0.57611(13) 0.00602(12) 0.0801(5) Uani 1 1 d . . . . .
C00I C 0.46964(16) 0.43567(11) 0.22183(10) 0.0215(3) Uani 1 1 d . . . . .
C00J C 0.54627(16) 0.47180(11) 0.18068(11) 0.0233(3) Uani 1 1 d . . . . .
C00K C 0.37940(16) 0.24545(11) 0.26927(10) 0.0225(3) Uani 1 1 d . . . . .
C00L C 0.42032(16) 0.35348(11) 0.40936(10) 0.0234(3) Uani 1 1 d . . . . .
H00A H 0.4027 0.3461 0.4621 0.028 Uiso 1 1 calc R U . . .
H00B H 0.3433 0.3801 0.3771 0.028 Uiso 1 1 calc R U . . .
C00M C 0.64326(17) 0.41449(11) 0.50645(11) 0.0254(4) Uani 1 1 d . . . . .
C00N C 0.77644(17) 0.52602(12) 0.48806(11) 0.0273(4) Uani 1 1 d . . . . .
C00O C 0.42004(17) 0.31781(11) 0.10365(11) 0.0242(3) Uani 1 1 d . . . . .
C00P C 0.75925(17) 0.46729(12) 0.53605(11) 0.0282(4) Uani 1 1 d . . . . .
C00Q C 0.31273(16) 0.30912(11) 0.21729(10) 0.0228(3) Uani 1 1 d . . . . .
H00C H 0.2751 0.3525 0.2530 0.027 Uiso 1 1 calc R U . . .
H00D H 0.2380 0.2786 0.1700 0.027 Uiso 1 1 calc R U . . .
C00R C 0.43069(16) 0.26593(11) 0.35805(10) 0.0229(3) Uani 1 1 d . . . . .
C00S C 0.56716(17) 0.43245(11) 0.10491(11) 0.0254(4) Uani 1 1 d . . . . .
C00T C 0.55929(16) 0.47383(11) 0.38394(10) 0.0225(3) Uani 1 1 d . . . . .
C00U C 0.54322(16) 0.41427(11) 0.43202(10) 0.0230(3) Uani 1 1 d . . . . .
C00V C 0.40397(16) 0.35484(11) 0.18153(10) 0.0219(3) Uani 1 1 d . . . . .
C00W C 0.50073(18) 0.35252(12) 0.06457(11) 0.0263(4) Uani 1 1 d . . . . .
C00X C 0.45387(16) 0.48555(11) 0.30467(10) 0.0228(3) Uani 1 1 d . . . . .
H00E H 0.4545 0.5471 0.3031 0.027 Uiso 1 1 calc R U . . .
H00F H 0.3659 0.4683 0.3088 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.67497(17) 0.52757(11) 0.41466(11) 0.0248(3) Uani 1 1 d . . . . .
C00Z C 0.48347(17) 0.20059(12) 0.39850(11) 0.0260(4) Uani 1 1 d . . . . .
O010 O 1.1203(2) 0.77998(15) -0.02062(15) 0.0746(6) Uani 1 1 d . . . . .
C011 C 0.94187(19) 0.22374(12) 0.32627(12) 0.0303(4) Uani 1 1 d . . . . .
C012 C 0.49454(18) 0.11780(12) 0.35809(12) 0.0290(4) Uani 1 1 d . . . . .
C013 C 0.8916(2) 0.17011(13) 0.36706(13) 0.0357(4) Uani 1 1 d . . . . .
H013 H 0.8068 0.1774 0.3758 0.043 Uiso 1 1 calc R U . . .
C014 C 0.6649(2) 0.24047(12) 0.64599(11) 0.0321(4) Uani 1 1 d . . . . .
C015 C 0.44239(19) 0.09714(12) 0.27000(12) 0.0293(4) Uani 1 1 d . . . . .
C016 C 0.38468(17) 0.16108(11) 0.22957(11) 0.0256(4) Uani 1 1 d . . . . .
C017 C 1.0664(2) 0.21211(13) 0.31460(13) 0.0361(4) Uani 1 1 d . . . . .
H017 H 1.1005 0.2487 0.2864 0.043 Uiso 1 1 calc R U . . .
C018 C 0.6559(2) 0.47641(13) 0.06782(12) 0.0334(4) Uani 1 1 d . . . . .
H01A H 0.6160 0.5281 0.0518 0.050 Uiso 1 1 calc R U . . .
H01B H 0.6666 0.4377 0.0178 0.050 Uiso 1 1 calc R U . . .
H01C H 0.7429 0.4921 0.1097 0.050 Uiso 1 1 calc R U . . .
C019 C 1.1407(2) 0.14812(14) 0.34360(14) 0.0382(5) Uani 1 1 d . . . . .
H019 H 1.2261 0.1410 0.3358 0.046 Uiso 1 1 calc R U . . .
C01A C 0.78283(19) 0.68448(12) 0.28779(13) 0.0329(4) Uani 1 1 d . . . . .
C01B C 0.8949(2) 0.58983(14) 0.51580(13) 0.0365(4) Uani 1 1 d . . . . .
H01D H 0.8691 0.6462 0.5384 0.055 Uiso 1 1 calc R U . . .
H01E H 0.9269 0.5931 0.4674 0.055 Uiso 1 1 calc R U . . .
H01F H 0.9657 0.5717 0.5595 0.055 Uiso 1 1 calc R U . . .
C01C C 0.9679(2) 0.10609(14) 0.39454(13) 0.0393(5) Uani 1 1 d . . . . .
C01D C 1.0914(2) 0.09386(14) 0.38420(13) 0.0386(5) Uani 1 1 d . . . . .
C01E C 0.5121(2) 0.30648(14) -0.01988(12) 0.0385(5) Uani 1 1 d . . . . .
H01G H 0.4629 0.2505 -0.0361 0.058 Uiso 1 1 calc R U . . .
H01H H 0.6057 0.2987 -0.0159 0.058 Uiso 1 1 calc R U . . .
H01I H 0.4749 0.3403 -0.0624 0.058 Uiso 1 1 calc R U . . .
C01F C 0.9738(2) 0.67618(16) -0.00993(15) 0.0460(5) Uani 1 1 d . . . . .
H3 H 0.9685 0.7127 0.0405 0.055 Uiso 1 1 calc R U . . .
C01G C 0.5544(2) 0.05204(14) 0.40798(14) 0.0413(5) Uani 1 1 d . . . . .
H01J H 0.5570 0.0719 0.4671 0.062 Uiso 1 1 calc R U . . .
H01K H 0.6448 0.0436 0.4045 0.062 Uiso 1 1 calc R U . . .
H01L H 0.5004 -0.0022 0.3848 0.062 Uiso 1 1 calc R U . . .
C01H C 0.2602(2) 0.08635(12) -0.01921(12) 0.0372(5) Uani 1 1 d . . . . .
C01I C 1.0525(2) 0.70120(17) -0.05483(16) 0.0472(6) Uani 1 1 d . . . . .
C01J C 0.9039(2) 0.59910(17) -0.03815(15) 0.0467(5) Uani 1 1 d . . . . .
C01K C 0.7847(2) 0.21795(16) 0.69334(14) 0.0469(5) Uani 1 1 d . . . . .
H01M H 0.8582 0.2118 0.6711 0.056 Uiso 1 1 calc R U . . .
C01L C 0.7918(2) 0.70344(15) 0.21273(15) 0.0454(5) Uani 1 1 d . . . . .
H01N H 0.7717 0.6599 0.1630 0.055 Uiso 1 1 calc R U . . .
C01M C 0.4418(3) 0.00749(13) 0.22124(14) 0.0451(5) Uani 1 1 d . . . . .
H01O H 0.3841 -0.0308 0.2366 0.068 Uiso 1 1 calc R U . . .
H01P H 0.5323 -0.0115 0.2347 0.068 Uiso 1 1 calc R U . . .
H01Q H 0.4086 0.0064 0.1607 0.068 Uiso 1 1 calc R U . . .
C01N C 1.0598(2) 0.6471(2) -0.12819(16) 0.0574(7) Uani 1 1 d . . . . .
H4 H 1.1127 0.6641 -0.1601 0.069 Uiso 1 1 calc R U . . .
C01O C 0.5594(3) 0.24983(17) 0.67953(14) 0.0492(6) Uani 1 1 d . . . . .
H01R H 0.4767 0.2654 0.6473 0.059 Uiso 1 1 calc R U . . .
C01P C 0.8588(2) 0.46115(17) 0.61823(13) 0.0421(5) Uani 1 1 d . . . . .
H01S H 0.8122 0.4563 0.6598 0.063 Uiso 1 1 calc R U . . .
H01T H 0.9196 0.5126 0.6387 0.063 Uiso 1 1 calc R U . . .
H01U H 0.9092 0.4106 0.6096 0.063 Uiso 1 1 calc R U . . .
C01Q C 0.1258(3) 0.09021(16) -0.03028(16) 0.0534(6) Uani 1 1 d . . . . .
H01V H 0.0934 0.1254 0.0109 0.064 Uiso 1 1 calc R U . . .
C01R C 0.9106(2) 0.54376(16) -0.11018(16) 0.0509(6) Uani 1 1 d . . . . .
C01S C 0.8301(3) 0.78575(17) 0.21040(17) 0.0559(6) Uani 1 1 d . . . . .
H01W H 0.8341 0.7989 0.1587 0.067 Uiso 1 1 calc R U . . .
C01T C 0.8623(3) 0.84845(16) 0.28240(18) 0.0594(7) Uani 1 1 d . . . . .
H01X H 0.8894 0.9047 0.2806 0.071 Uiso 1 1 calc R U . . .
C01U C 0.8149(3) 0.74846(15) 0.35981(15) 0.0524(6) Uani 1 1 d . . . . .
H01Y H 0.8091 0.7364 0.4115 0.063 Uiso 1 1 calc R U . . .
C01V C 0.9898(3) 0.5687(2) -0.15421(15) 0.0582(7) Uani 1 1 d . . . . .
H5 H 0.9964 0.5311 -0.2037 0.070 Uiso 1 1 calc R U . . .
C01W C 0.3088(3) 0.03432(15) -0.07900(14) 0.0561(7) Uani 1 1 d . . . . .
H01Z H 0.4018 0.0320 -0.0701 0.067 Uiso 1 1 calc R U . . .
C01X C 0.7485(3) 0.30305(18) 0.3056(2) 0.0575(7) Uani 1 1 d . . . . .
H2 H 0.6885 0.2525 0.2751 0.086 Uiso 1 1 calc R U . . .
H H 0.7147 0.3529 0.2827 0.086 Uiso 1 1 calc R U . . .
HA H 0.7540 0.3133 0.3656 0.086 Uiso 1 1 calc R U . . .
C01Y C 0.7969(3) 0.20438(18) 0.77385(16) 0.0577(7) Uani 1 1 d . . . . .
H01 H 0.8789 0.1883 0.8064 0.069 Uiso 1 1 calc R U . . .
C01Z C 0.6924(3) 0.21391(16) 0.80649(14) 0.0539(6) Uani 1 1 d . . . . .
H1 H 0.7019 0.2048 0.8617 0.065 Uiso 1 1 calc R U . . .
C020 C 0.8555(3) 0.83024(17) 0.35681(18) 0.0665(8) Uani 1 1 d . . . . .
H020 H 0.8786 0.8737 0.4066 0.080 Uiso 1 1 calc R U . . .
C021 C 0.5739(3) 0.23652(19) 0.75974(16) 0.0592(7) Uani 1 1 d . . . . .
H021 H 0.5012 0.2431 0.7826 0.071 Uiso 1 1 calc R U . . .
C022 C 0.0379(3) 0.0408(2) -0.10379(19) 0.0718(8) Uani 1 1 d . U . . .
H022 H -0.0554 0.0419 -0.1135 0.086 Uiso 1 1 calc R U . . .
C023 C 0.0910(4) -0.01001(18) -0.16251(17) 0.0800(9) Uani 1 1 d . U . . .
H023 H 0.0320 -0.0433 -0.2125 0.096 Uiso 1 1 calc R U . . .
C024 C 0.2223(4) -0.01328(19) -0.15044(17) 0.0789(9) Uani 1 1 d . U . . .
H024 H 0.2550 -0.0485 -0.1914 0.095 Uiso 1 1 calc R U . . .
C025 C 1.1899(4) 0.8111(3) -0.0700(3) 0.1107(17) Uani 1 1 d . . . . .
H02A H 1.1274 0.8168 -0.1237 0.166 Uiso 1 1 calc R U . . .
H02B H 1.2560 0.7711 -0.0807 0.166 Uiso 1 1 calc R U . . .
H02C H 1.2347 0.8671 -0.0398 0.166 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
O008 P001 O00B 103.37(7) . . ?
O008 P001 C014 101.43(8) . . ?
O00B P001 C014 102.99(8) . . ?
O00D P001 O008 114.88(8) . . ?
O00D P001 O00B 114.71(8) . . ?
O00D P001 C014 117.48(9) . . ?
O006 P002 O007 104.70(7) . . ?
O006 P002 C01A 100.98(8) . . ?
O007 P002 C01A 102.67(8) . . ?
O00C P002 O006 114.50(8) . . ?
O00C P002 O007 113.36(7) . . ?
O00C P002 C01A 118.79(9) . . ?
O009 P003 O00A 104.62(7) . . ?
O009 P003 C01H 101.04(9) . . ?
O00A P003 C01H 101.06(8) . . ?
O00G P003 O009 114.94(8) . . ?
O00G P003 O00A 114.82(8) . . ?
O00G P003 C01H 118.26(10) . . ?
C00Y O006 P002 121.79(11) . . ?
C00J O007 P002 120.78(11) . . ?
C00M O008 P001 121.28(10) . . ?
C016 O009 P003 123.22(11) . . ?
C00O O00A P003 123.53(11) . . ?
C00Z O00B P001 122.10(11) . . ?
C011 O00E C01X 117.85(17) . . ?
C00J C00I C00V 117.28(15) . . ?
C00J C00I C00X 119.92(15) . . ?
C00V C00I C00X 122.72(15) . . ?
C00I C00J O007 118.61(15) . . ?
C00S C00J O007 116.36(15) . . ?
C00S C00J C00I 124.88(16) . . ?
C00R C00K C00Q 123.19(15) . . ?
C016 C00K C00Q 119.68(15) . . ?
C016 C00K C00R 117.02(15) . . ?
H00A C00L H00B 107.6 . . ?
C00R C00L H00A 108.6 . . ?
C00R C00L H00B 108.6 . . ?
C00R C00L C00U 114.50(13) . . ?
C00U C00L H00A 108.6 . . ?
C00U C00L H00B 108.6 . . ?
C00P C00M O008 116.22(15) . . ?
C00P C00M C00U 125.27(17) . . ?
C00U C00M O008 118.33(15) . . ?
C00P C00N C01B 122.54(17) . . ?
C00Y C00N C00P 117.35(16) . . ?
C00Y C00N C01B 120.00(17) . . ?
C00V C00O O00A 117.99(15) . . ?
C00W C00O O00A 116.75(15) . . ?
C00W C00O C00V 125.01(16) . . ?
C00M C00P C00N 117.57(16) . . ?
C00M C00P C01P 119.63(17) . . ?
C00N C00P C01P 122.78(17) . . ?
C00K C00Q H00C 108.6 . . ?
C00K C00Q H00D 108.6 . . ?
C00K C00Q C00V 114.62(13) . . ?
H00C C00Q H00D 107.6 . . ?
C00V C00Q H00C 108.6 . . ?
C00V C00Q H00D 108.6 . . ?
C00K C00R C00L 122.17(15) . . ?
C00Z C00R C00K 117.52(16) . . ?
C00Z C00R C00L 120.15(15) . . ?
C00J C00S C00W 117.66(16) . . ?
C00J C00S C018 120.23(16) . . ?
C00W C00S C018 122.09(16) . . ?
C00U C00T C00X 123.32(15) . . ?
C00Y C00T C00U 117.04(15) . . ?
C00Y C00T C00X 119.51(15) . . ?
C00M C00U C00L 118.80(15) . . ?
C00M C00U C00T 117.40(16) . . ?
C00T C00U C00L 123.72(15) . . ?
C00I C00V C00Q 123.13(15) . . ?
C00O C00V C00I 117.42(15) . . ?
C00O C00V C00Q 119.39(15) . . ?
C00O C00W C00S 117.60(16) . . ?
C00O C00W C01E 120.73(17) . . ?
C00S C00W C01E 121.63(17) . . ?
C00I C00X H00E 108.4 . . ?
C00I C00X H00F 108.4 . . ?
C00T C00X C00I 115.50(13) . . ?
C00T C00X H00E 108.4 . . ?
C00T C00X H00F 108.4 . . ?
H00E C00X H00F 107.5 . . ?
C00N C00Y O006 116.17(15) . . ?
C00N C00Y C00T 125.33(17) . . ?
C00T C00Y O006 118.28(15) . . ?
C00R C00Z O00B 118.52(15) . . ?
C012 C00Z O00B 116.17(16) . . ?
C012 C00Z C00R 125.03(16) . . ?
C01I O010 C025 116.2(3) . . ?
O00E C011 C013 124.40(17) . . ?
O00E C011 C017 115.71(17) . . ?
C013 C011 C017 119.89(18) . . ?
C00Z C012 C015 117.45(16) . . ?
C00Z C012 C01G 120.75(17) . . ?
C015 C012 C01G 121.74(17) . . ?
C011 C013 H013 120.9 . . ?
C01C C013 C011 118.18(18) . . ?
C01C C013 H013 120.9 . . ?
C01K C014 P001 118.44(16) . . ?
C01K C014 C01O 119.55(19) . . ?
C01O C014 P001 121.87(16) . . ?
C012 C015 C01M 121.22(17) . . ?
C016 C015 C012 117.75(16) . . ?
C016 C015 C01M 120.94(17) . . ?
C00K C016 O009 117.95(15) . . ?
C015 C016 O009 116.67(15) . . ?
C015 C016 C00K 125.09(16) . . ?
C011 C017 H017 119.8 . . ?
C019 C017 C011 120.48(19) . . ?
C019 C017 H017 119.8 . . ?
C00S C018 H01A 109.5 . . ?
C00S C018 H01B 109.5 . . ?
C00S C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C017 C019 H019 119.9 . . ?
C017 C019 C01D 120.23(19) . . ?
C01D C019 H019 119.9 . . ?
C01L C01A P002 119.64(16) . . ?
C01U C01A P002 121.30(16) . . ?
C01U C01A C01L 119.05(19) . . ?
C00N C01B H01D 109.5 . . ?
C00N C01B H01E 109.5 . . ?
C00N C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
F00F C01C C013 118.09(19) . . ?
F00F C01C C01D 119.04(19) . . ?
C01D C01C C013 122.88(19) . . ?
C019 C01D Cl00 121.00(17) . . ?
C01C C01D Cl00 120.64(17) . . ?
C01C C01D C019 118.34(19) . . ?
C00W C01E H01G 109.5 . . ?
C00W C01E H01H 109.5 . . ?
C00W C01E H01I 109.5 . . ?
H01G C01E H01H 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C01I C01F H3 120.2 . . ?
C01J C01F H3 120.2 . . ?
C01J C01F C01I 119.6(2) . . ?
C012 C01G H01J 109.5 . . ?
C012 C01G H01K 109.5 . . ?
C012 C01G H01L 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
C01Q C01H P003 120.65(17) . . ?
C01Q C01H C01W 121.2(2) . . ?
C01W C01H P003 118.1(2) . . ?
O010 C01I C01F 115.2(2) . . ?
O010 C01I C01N 125.2(2) . . ?
C01F C01I C01N 119.6(2) . . ?
F00H C01J C01F 118.8(2) . . ?
F00H C01J C01R 119.2(2) . . ?
C01F C01J C01R 122.0(2) . . ?
C014 C01K H01M 120.3 . . ?
C014 C01K C01Y 119.4(2) . . ?
C01Y C01K H01M 120.3 . . ?
C01A C01L H01N 120.0 . . ?
C01S C01L C01A 120.0(2) . . ?
C01S C01L H01N 120.0 . . ?
C015 C01M H01O 109.5 . . ?
C015 C01M H01P 109.5 . . ?
C015 C01M H01Q 109.5 . . ?
H01O C01M H01P 109.5 . . ?
H01O C01M H01Q 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
C01I C01N H4 120.3 . . ?
C01V C01N C01I 119.3(2) . . ?
C01V C01N H4 120.3 . . ?
C014 C01O H01R 120.0 . . ?
C021 C01O C014 120.1(2) . . ?
C021 C01O H01R 120.0 . . ?
C00P C01P H01S 109.5 . . ?
C00P C01P H01T 109.5 . . ?
C00P C01P H01U 109.5 . . ?
H01S C01P H01T 109.5 . . ?
H01S C01P H01U 109.5 . . ?
H01T C01P H01U 109.5 . . ?
C01H C01Q H01V 120.8 . . ?
C01H C01Q C022 118.4(3) . . ?
C022 C01Q H01V 120.8 . . ?
C01J C01R Cl1 120.0(2) . . ?
C01V C01R Cl1 121.9(2) . . ?
C01V C01R C01J 118.2(2) . . ?
C01L C01S H01W 119.9 . . ?
C01T C01S C01L 120.3(2) . . ?
C01T C01S H01W 119.9 . . ?
C01S C01T H01X 119.9 . . ?
C020 C01T C01S 120.2(2) . . ?
C020 C01T H01X 119.9 . . ?
C01A C01U H01Y 119.9 . . ?
C01A C01U C020 120.2(2) . . ?
C020 C01U H01Y 119.9 . . ?
C01N C01V H5 119.4 . . ?
C01R C01V C01N 121.3(2) . . ?
C01R C01V H5 119.4 . . ?
C01H C01W H01Z 120.1 . . ?
C024 C01W C01H 119.9(3) . . ?
C024 C01W H01Z 120.1 . . ?
O00E C01X H2 109.5 . . ?
O00E C01X H 109.5 . . ?
O00E C01X HA 109.5 . . ?
H2 C01X H 109.5 . . ?
H2 C01X HA 109.5 . . ?
H C01X HA 109.5 . . ?
C01K C01Y H01 119.7 . . ?
C01Z C01Y C01K 120.7(2) . . ?
C01Z C01Y H01 119.7 . . ?
C01Y C01Z H1 120.0 . . ?
C01Y C01Z C021 119.9(2) . . ?
C021 C01Z H1 120.0 . . ?
C01T C020 C01U 120.2(2) . . ?
C01T C020 H020 119.9 . . ?
C01U C020 H020 119.9 . . ?
C01O C021 H021 119.8 . . ?
C01Z C021 C01O 120.4(2) . . ?
C01Z C021 H021 119.8 . . ?
C01Q C022 H022 120.8 . . ?
C023 C022 C01Q 118.5(3) . . ?
C023 C022 H022 120.8 . . ?
C022 C023 H023 118.9 . . ?
C024 C023 C022 122.2(3) . . ?
C024 C023 H023 118.9 . . ?
C01W C024 H024 120.1 . . ?
C023 C024 C01W 119.8(3) . . ?
C023 C024 H024 120.1 . . ?
O010 C025 H02A 109.5 . . ?
O010 C025 H02B 109.5 . . ?
O010 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 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 O008 1.5904(13) . ?
P001 O00B 1.5908(14) . ?
P001 O00D 1.4577(14) . ?
P001 C014 1.7780(19) . ?
P002 O006 1.5897(13) . ?
P002 O007 1.5938(13) . ?
P002 O00C 1.4598(14) . ?
P002 C01A 1.7862(19) . ?
P003 O009 1.5885(13) . ?
P003 O00A 1.5905(13) . ?
P003 O00G 1.4582(16) . ?
P003 C01H 1.768(2) . ?
Cl00 C01D 1.730(2) . ?
Cl1 C01R 1.738(3) . ?
O006 C00Y 1.412(2) . ?
O007 C00J 1.415(2) . ?
O008 C00M 1.413(2) . ?
O009 C016 1.410(2) . ?
O00A C00O 1.411(2) . ?
O00B C00Z 1.412(2) . ?
O00E C011 1.354(2) . ?
O00E C01X 1.429(3) . ?
F00F C01C 1.350(2) . ?
F00H C01J 1.347(3) . ?
C00I C00J 1.394(2) . ?
C00I C00V 1.409(2) . ?
C00I C00X 1.524(2) . ?
C00J C00S 1.390(2) . ?
C00K C00Q 1.521(2) . ?
C00K C00R 1.412(2) . ?
C00K C016 1.393(2) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C00R 1.518(2) . ?
C00L C00U 1.523(2) . ?
C00M C00P 1.388(3) . ?
C00M C00U 1.391(2) . ?
C00N C00P 1.398(3) . ?
C00N C00Y 1.392(3) . ?
C00N C01B 1.509(3) . ?
C00O C00V 1.392(2) . ?
C00O C00W 1.388(3) . ?
C00P C01P 1.504(3) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00Q C00V 1.523(2) . ?
C00R C00Z 1.393(2) . ?
C00S C00W 1.400(3) . ?
C00S C018 1.504(2) . ?
C00T C00U 1.406(2) . ?
C00T C00X 1.522(2) . ?
C00T C00Y 1.393(2) . ?
C00W C01E 1.511(2) . ?
C00X H00E 0.9900 . ?
C00X H00F 0.9900 . ?
C00Z C012 1.387(3) . ?
O010 C01I 1.377(3) . ?
O010 C025 1.411(4) . ?
C011 C013 1.388(3) . ?
C011 C017 1.391(3) . ?
C012 C015 1.403(3) . ?
C012 C01G 1.507(3) . ?
C013 H013 0.9500 . ?
C013 C01C 1.377(3) . ?
C014 C01K 1.381(3) . ?
C014 C01O 1.382(3) . ?
C015 C016 1.389(3) . ?
C015 C01M 1.505(3) . ?
C017 H017 0.9500 . ?
C017 C019 1.375(3) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01D 1.388(3) . ?
C01A C01L 1.390(3) . ?
C01A C01U 1.383(3) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01C C01D 1.373(3) . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01F H3 0.9500 . ?
C01F C01I 1.378(3) . ?
C01F C01J 1.358(4) . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01H C01Q 1.378(4) . ?
C01H C01W 1.396(3) . ?
C01I C01N 1.388(4) . ?
C01J C01R 1.378(4) . ?
C01K H01M 0.9500 . ?
C01K C01Y 1.391(3) . ?
C01L H01N 0.9500 . ?
C01L C01S 1.385(3) . ?
C01M H01O 0.9800 . ?
C01M H01P 0.9800 . ?
C01M H01Q 0.9800 . ?
C01N H4 0.9500 . ?
C01N C01V 1.377(4) . ?
C01O H01R 0.9500 . ?
C01O C021 1.380(3) . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P H01U 0.9800 . ?
C01Q H01V 0.9500 . ?
C01Q C022 1.405(4) . ?
C01R C01V 1.370(4) . ?
C01S H01W 0.9500 . ?
C01S C01T 1.372(4) . ?
C01T H01X 0.9500 . ?
C01T C020 1.368(4) . ?
C01U H01Y 0.9500 . ?
C01U C020 1.388(3) . ?
C01V H5 0.9500 . ?
C01W H01Z 0.9500 . ?
C01W C024 1.367(4) . ?
C01X H2 0.9800 . ?
C01X H 0.9800 . ?
C01X HA 0.9800 . ?
C01Y H01 0.9500 . ?
C01Y C01Z 1.363(4) . ?
C01Z H1 0.9500 . ?
C01Z C021 1.367(4) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C023 1.402(5) . ?
C023 H023 0.9500 . ?
C023 C024 1.343(5) . ?
C024 H024 0.9500 . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 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 O008 C00M C00P -99.55(16) . . . . ?
P001 O008 C00M C00U 84.93(17) . . . . ?
P001 O00B C00Z C00R -82.73(18) . . . . ?
P001 O00B C00Z C012 103.04(17) . . . . ?
P001 C014 C01K C01Y 176.2(2) . . . . ?
P001 C014 C01O C021 -175.7(2) . . . . ?
P002 O006 C00Y C00N 102.91(16) . . . . ?
P002 O006 C00Y C00T -82.28(17) . . . . ?
P002 O007 C00J C00I 82.17(17) . . . . ?
P002 O007 C00J C00S -102.06(16) . . . . ?
P002 C01A C01L C01S -179.7(2) . . . . ?
P002 C01A C01U C020 178.4(2) . . . . ?
P003 O009 C016 C00K 84.70(18) . . . . ?
P003 O009 C016 C015 -101.19(17) . . . . ?
P003 O00A C00O C00V -84.83(18) . . . . ?
P003 O00A C00O C00W 100.63(16) . . . . ?
P003 C01H C01Q C022 177.92(19) . . . . ?
P003 C01H C01W C024 -177.8(2) . . . . ?
Cl1 C01R C01V C01N 179.32(18) . . . . ?
O006 P002 O007 C00J -90.83(13) . . . . ?
O006 P002 C01A C01L -160.10(17) . . . . ?
O006 P002 C01A C01U 21.4(2) . . . . ?
O007 P002 O006 C00Y 91.95(13) . . . . ?
O007 P002 C01A C01L -52.13(19) . . . . ?
O007 P002 C01A C01U 129.39(19) . . . . ?
O007 C00J C00S C00W -171.88(15) . . . . ?
O007 C00J C00S C018 6.7(2) . . . . ?
O008 P001 O00B C00Z 89.77(14) . . . . ?
O008 P001 C014 C01K -116.50(18) . . . . ?
O008 P001 C014 C01O 59.1(2) . . . . ?
O008 C00M C00P C00N -174.11(15) . . . . ?
O008 C00M C00P C01P 4.3(2) . . . . ?
O008 C00M C00U C00L -3.6(2) . . . . ?
O008 C00M C00U C00T 173.34(14) . . . . ?
O009 P003 O00A C00O 87.28(14) . . . . ?
O009 P003 C01H C01Q 44.78(19) . . . . ?
O009 P003 C01H C01W -136.81(17) . . . . ?
O00A P003 O009 C016 -87.11(14) . . . . ?
O00A P003 C01H C01Q -62.69(19) . . . . ?
O00A P003 C01H C01W 115.73(17) . . . . ?
O00A C00O C00V C00I -170.82(14) . . . . ?
O00A C00O C00V C00Q 6.4(2) . . . . ?
O00A C00O C00W C00S 171.52(15) . . . . ?
O00A C00O C00W C01E -6.5(3) . . . . ?
O00B P001 O008 C00M -91.96(13) . . . . ?
O00B P001 C014 C01K 136.71(18) . . . . ?
O00B P001 C014 C01O -47.7(2) . . . . ?
O00B C00Z C012 C015 170.35(16) . . . . ?
O00B C00Z C012 C01G -6.7(3) . . . . ?
O00C P002 O006 C00Y -32.80(15) . . . . ?
O00C P002 O007 C00J 34.65(15) . . . . ?
O00C P002 C01A C01L 73.83(19) . . . . ?
O00C P002 C01A C01U -104.6(2) . . . . ?
O00D P001 O008 C00M 33.77(15) . . . . ?
O00D P001 O00B C00Z -36.06(16) . . . . ?
O00D P001 C014 C01K 9.6(2) . . . . ?
O00D P001 C014 C01O -174.80(18) . . . . ?
O00E C011 C013 C01C 179.91(19) . . . . ?
O00E C011 C017 C019 179.42(19) . . . . ?
F00F C01C C01D Cl00 1.4(3) . . . . ?
F00F C01C C01D C019 179.5(2) . . . . ?
O00G P003 O009 C016 39.74(16) . . . . ?
O00G P003 O00A C00O -39.64(16) . . . . ?
O00G P003 C01H C01Q 171.12(17) . . . . ?
O00G P003 C01H C01W -10.5(2) . . . . ?
F00H C01J C01R Cl1 -0.3(3) . . . . ?
F00H C01J C01R C01V 179.8(2) . . . . ?
C00I C00J C00S C00W 3.6(3) . . . . ?
C00I C00J C00S C018 -177.83(16) . . . . ?
C00J C00I C00V C00O -0.5(2) . . . . ?
C00J C00I C00V C00Q -177.60(15) . . . . ?
C00J C00I C00X C00T -88.59(19) . . . . ?
C00J C00S C00W C00O -0.8(2) . . . . ?
C00J C00S C00W C01E 177.20(17) . . . . ?
C00K C00Q C00V C00I -94.98(19) . . . . ?
C00K C00Q C00V C00O 87.92(19) . . . . ?
C00K C00R C00Z O00B -170.87(14) . . . . ?
C00K C00R C00Z C012 2.8(3) . . . . ?
C00L C00R C00Z O00B 4.6(2) . . . . ?
C00L C00R C00Z C012 178.29(16) . . . . ?
C00P C00M C00U C00L -178.67(16) . . . . ?
C00P C00M C00U C00T -1.7(3) . . . . ?
C00P C00N C00Y O006 172.56(15) . . . . ?
C00P C00N C00Y C00T -1.8(3) . . . . ?
C00Q C00K C00R C00L 1.5(2) . . . . ?
C00Q C00K C00R C00Z 176.87(15) . . . . ?
C00Q C00K C016 O009 -6.3(2) . . . . ?
C00Q C00K C016 C015 -179.88(16) . . . . ?
C00R C00K C00Q C00V 95.62(19) . . . . ?
C00R C00K C016 O009 170.04(14) . . . . ?
C00R C00K C016 C015 -3.5(3) . . . . ?
C00R C00L C00U C00M -89.35(18) . . . . ?
C00R C00L C00U C00T 93.91(19) . . . . ?
C00R C00Z C012 C015 -3.5(3) . . . . ?
C00R C00Z C012 C01G 179.47(18) . . . . ?
C00U C00L C00R C00K -96.41(19) . . . . ?
C00U C00L C00R C00Z 88.33(19) . . . . ?
C00U C00M C00P C00N 1.1(3) . . . . ?
C00U C00M C00P C01P 179.51(17) . . . . ?
C00U C00T C00X C00I -95.07(19) . . . . ?
C00U C00T C00Y O006 -173.13(14) . . . . ?
C00U C00T C00Y C00N 1.2(3) . . . . ?
C00V C00I C00J O007 172.44(14) . . . . ?
C00V C00I C00J C00S -2.9(3) . . . . ?
C00V C00I C00X C00T 94.75(19) . . . . ?
C00V C00O C00W C00S -2.6(3) . . . . ?
C00V C00O C00W C01E 179.40(17) . . . . ?
C00W C00O C00V C00I 3.2(3) . . . . ?
C00W C00O C00V C00Q -179.51(16) . . . . ?
C00X C00I C00J O007 -4.4(2) . . . . ?
C00X C00I C00J C00S -179.78(15) . . . . ?
C00X C00I C00V C00O 176.29(15) . . . . ?
C00X C00I C00V C00Q -0.9(2) . . . . ?
C00X C00T C00U C00L 1.4(2) . . . . ?
C00X C00T C00U C00M -175.36(15) . . . . ?
C00X C00T C00Y O006 3.0(2) . . . . ?
C00X C00T C00Y C00N 177.28(16) . . . . ?
C00Y C00N C00P C00M 0.7(2) . . . . ?
C00Y C00N C00P C01P -177.71(17) . . . . ?
C00Y C00T C00U C00L 177.38(15) . . . . ?
C00Y C00T C00U C00M 0.6(2) . . . . ?
C00Y C00T C00X C00I 89.06(19) . . . . ?
C00Z C012 C015 C016 0.6(3) . . . . ?
C00Z C012 C015 C01M -175.96(18) . . . . ?
O010 C01I C01N C01V 178.0(2) . . . . ?
C011 C013 C01C F00F -179.31(19) . . . . ?
C011 C013 C01C C01D 0.8(3) . . . . ?
C011 C017 C019 C01D 0.6(3) . . . . ?
C012 C015 C016 O009 -170.74(16) . . . . ?
C012 C015 C016 C00K 2.9(3) . . . . ?
C013 C011 C017 C019 -0.4(3) . . . . ?
C013 C01C C01D Cl00 -178.74(17) . . . . ?
C013 C01C C01D C019 -0.6(3) . . . . ?
C014 P001 O008 C00M 161.56(13) . . . . ?
C014 P001 O00B C00Z -164.93(14) . . . . ?
C014 C01K C01Y C01Z -0.6(4) . . . . ?
C014 C01O C021 C01Z -0.1(4) . . . . ?
C016 C00K C00Q C00V -88.26(19) . . . . ?
C016 C00K C00R C00L -174.72(15) . . . . ?
C016 C00K C00R C00Z 0.7(2) . . . . ?
C017 C011 C013 C01C -0.3(3) . . . . ?
C017 C019 C01D Cl00 178.01(17) . . . . ?
C017 C019 C01D C01C -0.2(3) . . . . ?
C018 C00S C00W C00O -179.34(16) . . . . ?
C018 C00S C00W C01E -1.3(3) . . . . ?
C01A P002 O006 C00Y -161.67(13) . . . . ?
C01A P002 O007 C00J 164.05(13) . . . . ?
C01A C01L C01S C01T 1.5(4) . . . . ?
C01A C01U C020 C01T 0.9(5) . . . . ?
C01B C00N C00P C00M 176.83(17) . . . . ?
C01B C00N C00P C01P -1.6(3) . . . . ?
C01B C00N C00Y O006 -3.7(2) . . . . ?
C01B C00N C00Y C00T -178.06(17) . . . . ?
C01F C01I C01N C01V -1.0(3) . . . . ?
C01F C01J C01R Cl1 179.38(19) . . . . ?
C01F C01J C01R C01V -0.6(4) . . . . ?
C01G C012 C015 C016 177.63(18) . . . . ?
C01G C012 C015 C01M 1.1(3) . . . . ?
C01H P003 O009 C016 168.25(14) . . . . ?
C01H P003 O00A C00O -168.09(14) . . . . ?
C01H C01Q C022 C023 -0.1(4) . . . . ?
C01H C01W C024 C023 -0.3(4) . . . . ?
C01I C01F C01J F00H -179.2(2) . . . . ?
C01I C01F C01J C01R 1.1(4) . . . . ?
C01I C01N C01V C01R 1.5(4) . . . . ?
C01J C01F C01I O010 -179.4(2) . . . . ?
C01J C01F C01I C01N -0.3(4) . . . . ?
C01J C01R C01V C01N -0.7(4) . . . . ?
C01K C014 C01O C021 -0.1(4) . . . . ?
C01K C01Y C01Z C021 0.4(4) . . . . ?
C01L C01A C01U C020 0.0(4) . . . . ?
C01L C01S C01T C020 -0.7(5) . . . . ?
C01M C015 C016 O009 5.8(3) . . . . ?
C01M C015 C016 C00K 179.46(19) . . . . ?
C01O C014 C01K C01Y 0.5(4) . . . . ?
C01Q C01H C01W C024 0.6(4) . . . . ?
C01Q C022 C023 C024 0.4(4) . . . . ?
C01S C01T C020 C01U -0.5(5) . . . . ?
C01U C01A C01L C01S -1.2(4) . . . . ?
C01W C01H C01Q C022 -0.4(3) . . . . ?
C01X O00E C011 C013 -0.9(3) . . . . ?
C01X O00E C011 C017 179.3(2) . . . . ?
C01Y C01Z C021 C01O 0.0(4) . . . . ?
C022 C023 C024 C01W -0.2(5) . . . . ?
C025 O010 C01I C01F -173.3(3) . . . . ?
C025 O010 C01I C01N 7.7(4) . . . . ?
