# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111
_database_code_depnum_ccdc_archive 'CCDC 2339425'
loop_
_audit_author_name
_audit_author_address
zhouxiaocong
;ningbo university
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 N2 O4 P, C H Cl3'
_chemical_formula_sum            'C41 H35 Cl3 N0.50 O5 P'
_chemical_formula_weight         752.01
_chemical_melting_point          ?
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'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7184(2)
_cell_length_b                   12.5450(2)
_cell_length_c                   14.6960(2)
_cell_angle_alpha                101.7810(10)
_cell_angle_beta                 98.9850(10)
_cell_angle_gamma                114.4810(10)
_cell_volume                     1853.15(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      3.19
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8948.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             781
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41477
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.730
_diffrn_reflns_theta_max         66.730
_diffrn_reflns_theta_min         3.190
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5542
_reflns_number_total             6548
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.059
_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)+(0.0481P)²+0.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N009, C00M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N009, C00R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N008, C00C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01C, C018
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N009) \\sim Ueq, Uanis(C00M) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C00C) \\sim Ueq, Uanis(N008) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C00K(H00K), C015(H015)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00I(H00I), C00J(H00J), C00L(H00L), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C014(H014), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01J), C01B(H01K), C01C(H01L), C01D(H01M),
 C01E(H01N)
4.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67838(4) 0.81276(4) 0.37654(3) 0.02904(12) Uani 1 1 d . . . . .
Cl02 Cl 0.87202(6) 1.12693(6) 0.67353(5) 0.06489(18) Uani 1 1 d . . . . .
Cl03 Cl 0.63474(6) 1.05320(7) 0.73156(5) 0.0690(2) Uani 1 1 d . . . . .
Cl04 Cl 0.77206(7) 0.90892(6) 0.73451(5) 0.06891(19) Uani 1 1 d . . . . .
O005 O 0.58377(11) 0.62724(12) 0.15225(8) 0.0311(3) Uani 1 1 d . . . . .
O006 O 0.65968(13) 0.88339(13) 0.46151(9) 0.0414(3) Uani 1 1 d . . . . .
O007 O 0.45128(15) 0.35415(14) 0.18745(9) 0.0424(3) Uani 1 1 d . . . . .
N008 N 0.37668(13) 0.52843(13) 0.16672(10) 0.0256(3) Uani 1 1 d . U . . .
N009 N 0.45454(14) 0.30753(14) 0.03085(10) 0.0305(3) Uani 1 1 d . U . . .
H009 H 0.428543 0.314442 -0.026175 0.037 Uiso 1 1 calc R U . . .
O00A O -0.05640(15) 0.37168(15) 0.29194(14) 0.0575(4) Uani 1 1 d . . . . .
C00B C 0.41657(16) 0.63479(15) 0.32770(11) 0.0243(3) Uani 1 1 d . . . . .
C00C C 0.50440(16) 0.61442(15) 0.19998(12) 0.0258(3) Uani 1 1 d . U . . .
C00D C 0.39552(16) 0.66281(16) 0.42464(12) 0.0278(4) Uani 1 1 d . . . . .
C00E C 0.30652(16) 0.52961(15) 0.24178(12) 0.0257(3) Uani 1 1 d . . . . .
C00F C 0.52661(16) 0.68296(16) 0.30120(12) 0.0258(3) Uani 1 1 d . . . . .
C00G C 0.73719(16) 0.90522(16) 0.29901(12) 0.0294(4) Uani 1 1 d . . . . .
C00H C 0.19713(18) 0.34405(17) 0.04093(12) 0.0314(4) Uani 1 1 d . . . . .
C00I C 0.25698(18) 0.41456(16) 0.27177(12) 0.0297(4) Uani 1 1 d . . . . .
H00I H 0.310372 0.375139 0.278395 0.036 Uiso 1 1 calc R U . . .
C00J C 0.20322(17) 0.56810(17) 0.21537(12) 0.0304(4) Uani 1 1 d . . . . .
H00J H 0.222099 0.631667 0.185609 0.036 Uiso 1 1 calc R U . . .
C00K C 0.34272(17) 0.42624(16) 0.08039(12) 0.0280(4) Uani 1 1 d . . . . .
H00K H 0.373540 0.463139 0.029169 0.034 Uiso 1 1 calc R U . . .
C00L C 0.08693(18) 0.51755(18) 0.23163(14) 0.0356(4) Uani 1 1 d . . . . .
H00L H 0.027283 0.548508 0.216141 0.043 Uiso 1 1 calc R U . . .
C00M C 0.42188(17) 0.35816(16) 0.10476(12) 0.0297(4) Uani 1 1 d . U . . .
C00N C 0.78753(17) 0.75061(18) 0.40675(13) 0.0344(4) Uani 1 1 d . . . . .
C00O C 0.14108(19) 0.36586(17) 0.28940(14) 0.0352(4) Uani 1 1 d . . . . .
H00O H 0.117738 0.297071 0.313388 0.042 Uiso 1 1 calc R U . . .
C00P C 0.70083(18) 0.99789(18) 0.29894(14) 0.0372(4) Uani 1 1 d . . . . .
H00P H 0.645302 1.007596 0.336987 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.8182(2) 0.8920(2) 0.24315(15) 0.0410(5) Uani 1 1 d . . . . .
H00Q H 0.843473 0.829011 0.242355 0.049 Uiso 1 1 calc R U . . .
C00R C 0.53201(19) 0.24039(18) 0.03929(14) 0.0352(4) Uani 1 1 d . U . . .
C00S C 0.04837(18) 0.41465(18) 0.27311(14) 0.0371(4) Uani 1 1 d . . . . .
C00T C 0.1368(2) 0.22730(18) 0.05026(15) 0.0400(4) Uani 1 1 d . . . . .
H00T H 0.187001 0.196116 0.082477 0.048 Uiso 1 1 calc R U . . .
C00U C 0.3184(2) 0.7166(2) 0.44664(15) 0.0440(5) Uani 1 1 d . . . . .
H00U H 0.275586 0.738441 0.398802 0.053 Uiso 1 1 calc R U . . .
C00V C 0.4582(2) 0.6330(2) 0.49624(14) 0.0439(5) Uani 1 1 d . . . . .
H00V H 0.512580 0.596590 0.481954 0.053 Uiso 1 1 calc R U . . .
C00W C 0.7448(2) 1.0754(2) 0.24411(16) 0.0457(5) Uani 1 1 d . . . . .
H00W H 0.719335 1.138120 0.244165 0.055 Uiso 1 1 calc R U . . .
C00X C 0.8257(2) 1.0621(2) 0.18926(16) 0.0471(5) Uani 1 1 d . . . . .
H00X H 0.856500 1.115998 0.151806 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.8880(2) 0.8182(2) 0.49163(15) 0.0472(5) Uani 1 1 d . . . . .
H00Y H 0.898713 0.894818 0.528774 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.8622(2) 0.9708(2) 0.18846(16) 0.0491(5) Uani 1 1 d . . . . .
H00Z H 0.917856 0.961772 0.150239 0.059 Uiso 1 1 calc R U . . .
C010 C 0.0029(2) 0.1556(2) 0.01257(17) 0.0489(5) Uani 1 1 d . . . . .
H010 H -0.037657 0.075506 0.019018 0.059 Uiso 1 1 calc R U . . .
C011 C 0.5528(2) 0.2046(2) -0.06001(15) 0.0469(5) Uani 1 1 d . . . . .
H01A H 0.468178 0.156821 -0.108362 0.070 Uiso 1 1 calc R U . . .
H01B H 0.598966 0.154952 -0.059287 0.070 Uiso 1 1 calc R U . . .
H01C H 0.604516 0.278848 -0.076215 0.070 Uiso 1 1 calc R U . . .
C012 C 0.4569(2) 0.1256(2) 0.06775(17) 0.0504(5) Uani 1 1 d . . . . .
H01D H 0.438242 0.149408 0.129312 0.076 Uiso 1 1 calc R U . . .
H01E H 0.509274 0.082399 0.074507 0.076 Uiso 1 1 calc R U . . .
H01F H 0.374840 0.071470 0.017693 0.076 Uiso 1 1 calc R U . . .
C013 C 0.6636(2) 0.3231(2) 0.11348(16) 0.0490(5) Uani 1 1 d . . . . .
H01G H 0.708167 0.398626 0.096474 0.074 Uiso 1 1 calc R U . . .
H01H H 0.716976 0.280134 0.113951 0.074 Uiso 1 1 calc R U . . .
H01I H 0.650264 0.343587 0.177647 0.074 Uiso 1 1 calc R U . . .
C014 C 0.1212(2) 0.3867(2) -0.00612(16) 0.0506(6) Uani 1 1 d . . . . .
H014 H 0.161206 0.466264 -0.013650 0.061 Uiso 1 1 calc R U . . .
C015 C 0.7313(2) 1.0014(2) 0.67484(15) 0.0442(5) Uani 1 1 d . . . . .
H015 H 0.680407 0.951216 0.606695 0.053 Uiso 1 1 calc R U . . .
C016 C 0.7740(2) 0.6395(2) 0.35330(18) 0.0519(6) Uani 1 1 d . . . . .
H016 H 0.705671 0.593062 0.295397 0.062 Uiso 1 1 calc R U . . .
C017 C -0.0714(2) 0.1992(2) -0.03383(17) 0.0553(6) Uani 1 1 d . . . . .
H017 H -0.162763 0.149598 -0.059728 0.066 Uiso 1 1 calc R U . . .
C018 C 0.3034(2) 0.7390(3) 0.53998(18) 0.0608(6) Uani 1 1 d . U . . .
H018 H 0.249906 0.776104 0.555392 0.073 Uiso 1 1 calc R U . . .
C019 C 0.9721(2) 0.7729(3) 0.52147(18) 0.0605(7) Uani 1 1 d . . . . .
H019 H 1.040613 0.818620 0.579309 0.073 Uiso 1 1 calc R U . . .
C01A C 0.9568(2) 0.6619(3) 0.4677(2) 0.0603(7) Uani 1 1 d . . . . .
H01J H 1.014347 0.631085 0.489091 0.072 Uiso 1 1 calc R U . . .
C01B C 0.4417(3) 0.6558(3) 0.58790(16) 0.0594(7) Uani 1 1 d . . . . .
H01K H 0.484489 0.634847 0.636367 0.071 Uiso 1 1 calc R U . . .
C01C C 0.3644(3) 0.7084(3) 0.60913(17) 0.0631(7) Uani 1 1 d . U . . .
H01L H 0.353072 0.723734 0.672272 0.076 Uiso 1 1 calc R U . . .
C01D C -0.0121(2) 0.3154(3) -0.04239(19) 0.0658(7) Uani 1 1 d . . . . .
H01M H -0.062886 0.346925 -0.073390 0.079 Uiso 1 1 calc R U . . .
C01E C 0.8590(2) 0.5956(2) 0.3835(2) 0.0605(7) Uani 1 1 d . . . . .
H01N H 0.849847 0.519695 0.346060 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O006 1.4790(13) . ?
P001 C00F 1.8135(17) . ?
P001 C00G 1.8001(18) . ?
P001 C00N 1.798(2) . ?
Cl02 C015 1.752(2) . ?
Cl03 C015 1.755(2) . ?
Cl04 C015 1.757(2) . ?
O005 C00C 1.228(2) . ?
O007 C00M 1.227(2) . ?
N008 C00C 1.364(2) . ?
N008 C00E 1.476(2) . ?
N008 C00K 1.472(2) . ?
N009 H009 0.8800 . ?
N009 C00M 1.334(2) . ?
N009 C00R 1.480(2) . ?
O00A C00S 1.222(2) . ?
C00B C00D 1.480(2) . ?
C00B C00E 1.549(2) . ?
C00B C00F 1.337(2) . ?
C00C C00F 1.480(2) . ?
C00D C00U 1.373(3) . ?
C00D C00V 1.391(3) . ?
C00E C00I 1.503(2) . ?
C00E C00J 1.504(2) . ?
C00G C00P 1.394(3) . ?
C00G C00Q 1.386(3) . ?
C00H C00K 1.516(2) . ?
C00H C00T 1.385(3) . ?
C00H C014 1.382(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.331(3) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.328(3) . ?
C00K H00K 1.0000 . ?
C00K C00M 1.548(2) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.472(3) . ?
C00N C00Y 1.394(3) . ?
C00N C016 1.384(3) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.464(3) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.377(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Z 1.386(3) . ?
C00R C011 1.525(3) . ?
C00R C012 1.527(3) . ?
C00R C013 1.527(3) . ?
C00T H00T 0.9500 . ?
C00T C010 1.390(3) . ?
C00U H00U 0.9500 . ?
C00U C018 1.397(3) . ?
C00V H00V 0.9500 . ?
C00V C01B 1.380(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.375(3) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.378(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.384(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C017 1.372(4) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H014 0.9500 . ?
C014 C01D 1.382(3) . ?
C015 H015 1.0000 . ?
C016 H016 0.9500 . ?
C016 C01E 1.383(3) . ?
C017 H017 0.9500 . ?
C017 C01D 1.373(4) . ?
C018 H018 0.9500 . ?
C018 C01C 1.361(4) . ?
C019 H019 0.9500 . ?
C019 C01A 1.376(4) . ?
C01A H01J 0.9500 . ?
C01A C01E 1.373(4) . ?
C01B H01K 0.9500 . ?
C01B C01C 1.361(4) . ?
C01C H01L 0.9500 . ?
C01D H01M 0.9500 . ?
C01E H01N 0.9500 . ?

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 P001 C00F 112.03(8) . . ?
O006 P001 C00G 111.06(8) . . ?
O006 P001 C00N 113.80(9) . . ?
C00G P001 C00F 105.04(8) . . ?
C00N P001 C00F 105.89(9) . . ?
C00N P001 C00G 108.51(8) . . ?
C00C N008 C00E 112.07(13) . . ?
C00C N008 C00K 116.36(14) . . ?
C00K N008 C00E 127.65(13) . . ?
C00M N009 H009 118.1 . . ?
C00M N009 C00R 123.72(15) . . ?
C00R N009 H009 118.1 . . ?
C00D C00B C00E 120.94(14) . . ?
C00F C00B C00D 128.66(16) . . ?
C00F C00B C00E 110.17(14) . . ?
O005 C00C N008 124.06(15) . . ?
O005 C00C C00F 128.23(16) . . ?
N008 C00C C00F 107.69(14) . . ?
C00U C00D C00B 123.29(17) . . ?
C00U C00D C00V 119.17(17) . . ?
C00V C00D C00B 117.53(16) . . ?
N008 C00E C00B 100.91(13) . . ?
N008 C00E C00I 114.90(14) . . ?
N008 C00E C00J 111.04(13) . . ?
C00I C00E C00B 108.24(13) . . ?
C00I C00E C00J 112.98(14) . . ?
C00J C00E C00B 107.82(14) . . ?
C00B C00F P001 125.54(13) . . ?
C00B C00F C00C 109.10(15) . . ?
C00C C00F P001 125.35(12) . . ?
C00P C00G P001 116.60(14) . . ?
C00Q C00G P001 124.15(15) . . ?
C00Q C00G C00P 119.21(17) . . ?
C00T C00H C00K 122.47(17) . . ?
C014 C00H C00K 119.09(17) . . ?
C014 C00H C00T 118.44(18) . . ?
C00E C00I H00I 118.8 . . ?
C00O C00I C00E 122.44(17) . . ?
C00O C00I H00I 118.8 . . ?
C00E C00J H00J 118.4 . . ?
C00L C00J C00E 123.20(16) . . ?
C00L C00J H00J 118.4 . . ?
N008 C00K C00H 112.87(14) . . ?
N008 C00K H00K 107.1 . . ?
N008 C00K C00M 107.94(13) . . ?
C00H C00K H00K 107.1 . . ?
C00H C00K C00M 114.23(15) . . ?
C00M C00K H00K 107.1 . . ?
C00J C00L H00L 119.3 . . ?
C00J C00L C00S 121.49(17) . . ?
C00S C00L H00L 119.3 . . ?
O007 C00M N009 124.41(17) . . ?
O007 C00M C00K 120.33(16) . . ?
N009 C00M C00K 115.26(14) . . ?
C00Y C00N P001 116.57(17) . . ?
C016 C00N P001 124.01(15) . . ?
C016 C00N C00Y 119.37(19) . . ?
C00I C00O H00O 118.9 . . ?
C00I C00O C00S 122.27(17) . . ?
C00S C00O H00O 118.9 . . ?
C00G C00P H00P 119.8 . . ?
C00W C00P C00G 120.47(19) . . ?
C00W C00P H00P 119.8 . . ?
C00G C00Q H00Q 120.1 . . ?
C00Z C00Q C00G 119.8(2) . . ?
C00Z C00Q H00Q 120.1 . . ?
N009 C00R C011 106.35(15) . . ?
N009 C00R C012 109.79(16) . . ?
N009 C00R C013 110.38(16) . . ?
C011 C00R C012 110.18(17) . . ?
C011 C00R C013 109.58(17) . . ?
C013 C00R C012 110.48(17) . . ?
O00A C00S C00L 121.44(19) . . ?
O00A C00S C00O 121.96(19) . . ?
C00O C00S C00L 116.60(16) . . ?
C00H C00T H00T 119.9 . . ?
C00H C00T C010 120.1(2) . . ?
C010 C00T H00T 119.9 . . ?
C00D C00U H00U 120.3 . . ?
C00D C00U C018 119.4(2) . . ?
C018 C00U H00U 120.3 . . ?
C00D C00V H00V 119.8 . . ?
C01B C00V C00D 120.4(2) . . ?
C01B C00V H00V 119.8 . . ?
C00P C00W H00W 120.0 . . ?
C00X C00W C00P 120.0(2) . . ?
C00X C00W H00W 120.0 . . ?
C00W C00X H00X 119.9 . . ?
C00W C00X C00Z 120.2(2) . . ?
C00Z C00X H00X 119.9 . . ?
C00N C00Y H00Y 120.2 . . ?
C019 C00Y C00N 119.6(2) . . ?
C019 C00Y H00Y 120.2 . . ?
C00Q C00Z H00Z 119.8 . . ?
C00X C00Z C00Q 120.3(2) . . ?
C00X C00Z H00Z 119.8 . . ?
C00T C010 H010 119.6 . . ?
C017 C010 C00T 120.8(2) . . ?
C017 C010 H010 119.6 . . ?
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 . . ?
C00R C012 H01D 109.5 . . ?
C00R C012 H01E 109.5 . . ?
C00R C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00R C013 H01G 109.5 . . ?
C00R C013 H01H 109.5 . . ?
C00R C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00H C014 H014 119.5 . . ?
C00H C014 C01D 121.1(2) . . ?
C01D C014 H014 119.5 . . ?
Cl02 C015 Cl03 109.93(13) . . ?
Cl02 C015 Cl04 110.68(12) . . ?
Cl02 C015 H015 108.7 . . ?
Cl03 C015 Cl04 110.14(12) . . ?
Cl03 C015 H015 108.7 . . ?
Cl04 C015 H015 108.7 . . ?
C00N C016 H016 119.7 . . ?
C01E C016 C00N 120.5(2) . . ?
C01E C016 H016 119.7 . . ?
C010 C017 H017 120.4 . . ?
C010 C017 C01D 119.2(2) . . ?
C01D C017 H017 120.4 . . ?
C00U C018 H018 119.6 . . ?
C01C C018 C00U 120.8(2) . . ?
C01C C018 H018 119.6 . . ?
C00Y C019 H019 119.8 . . ?
C01A C019 C00Y 120.3(2) . . ?
C01A C019 H019 119.8 . . ?
C019 C01A H01J 119.8 . . ?
C01E C01A C019 120.4(2) . . ?
C01E C01A H01J 119.8 . . ?
C00V C01B H01K 119.9 . . ?
C01C C01B C00V 120.2(2) . . ?
C01C C01B H01K 119.9 . . ?
C018 C01C H01L 120.0 . . ?
C01B C01C C018 120.1(2) . . ?
C01B C01C H01L 120.0 . . ?
C014 C01D H01M 119.8 . . ?
C017 C01D C014 120.3(2) . . ?
C017 C01D H01M 119.8 . . ?
C016 C01E H01N 120.1 . . ?
C01A C01E C016 119.8(3) . . ?
C01A C01E H01N 120.1 . . ?

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 C00G C00P C00W 177.94(16) . . . . ?
P001 C00G C00Q C00Z -177.59(16) . . . . ?
P001 C00N C00Y C019 177.11(17) . . . . ?
P001 C00N C016 C01E -177.33(19) . . . . ?
O005 C00C C00F P001 5.0(3) . . . . ?
O005 C00C C00F C00B -175.77(17) . . . . ?
O006 P001 C00F C00B -16.29(18) . . . . ?
O006 P001 C00F C00C 162.87(14) . . . . ?
O006 P001 C00G C00P -29.14(16) . . . . ?
O006 P001 C00G C00Q 148.73(16) . . . . ?
O006 P001 C00N C00Y -31.46(18) . . . . ?
O006 P001 C00N C016 145.92(18) . . . . ?
N008 C00C C00F P001 -176.59(12) . . . . ?
N008 C00C C00F C00B 2.69(19) . . . . ?
N008 C00E C00I C00O -140.09(17) . . . . ?
N008 C00E C00J C00L 140.95(18) . . . . ?
N008 C00K C00M O007 31.0(2) . . . . ?
N008 C00K C00M N009 -148.47(15) . . . . ?
C00B C00D C00U C018 179.6(2) . . . . ?
C00B C00D C00V C01B -179.5(2) . . . . ?
C00B C00E C00I C00O 108.04(19) . . . . ?
C00B C00E C00J C00L -109.39(19) . . . . ?
C00C N008 C00E C00B 0.62(17) . . . . ?
C00C N008 C00E C00I -115.54(16) . . . . ?
C00C N008 C00E C00J 114.70(16) . . . . ?
C00C N008 C00K C00H -172.70(14) . . . . ?
C00C N008 C00K C00M 60.09(18) . . . . ?
C00D C00B C00E N008 -173.90(14) . . . . ?
C00D C00B C00E C00I -52.9(2) . . . . ?
C00D C00B C00E C00J 69.62(19) . . . . ?
C00D C00B C00F P001 -8.5(3) . . . . ?
C00D C00B C00F C00C 172.21(16) . . . . ?
C00D C00U C018 C01C 0.1(4) . . . . ?
C00D C00V C01B C01C -0.3(4) . . . . ?
C00E N008 C00C O005 176.58(15) . . . . ?
C00E N008 C00C C00F -1.96(18) . . . . ?
C00E N008 C00K C00H 31.6(2) . . . . ?
C00E N008 C00K C00M -95.66(18) . . . . ?
C00E C00B C00D C00U -71.6(2) . . . . ?
C00E C00B C00D C00V 108.7(2) . . . . ?
C00E C00B C00F P001 176.97(12) . . . . ?
C00E C00B C00F C00C -2.31(19) . . . . ?
C00E C00I C00O C00S 5.3(3) . . . . ?
C00E C00J C00L C00S -3.0(3) . . . . ?
C00F P001 C00G C00P 92.16(15) . . . . ?
C00F P001 C00G C00Q -89.97(17) . . . . ?
C00F P001 C00N C00Y -154.95(15) . . . . ?
C00F P001 C00N C016 22.4(2) . . . . ?
C00F C00B C00D C00U 114.4(2) . . . . ?
C00F C00B C00D C00V -65.3(3) . . . . ?
C00F C00B C00E N008 1.12(17) . . . . ?
C00F C00B C00E C00I 122.11(15) . . . . ?
C00F C00B C00E C00J -115.37(16) . . . . ?
C00G P001 C00F C00B -136.96(15) . . . . ?
C00G P001 C00F C00C 42.20(16) . . . . ?
C00G P001 C00N C00Y 92.73(16) . . . . ?
C00G P001 C00N C016 -89.89(19) . . . . ?
C00G C00P C00W C00X -0.3(3) . . . . ?
C00G C00Q C00Z C00X -0.1(3) . . . . ?
C00H C00K C00M O007 -95.4(2) . . . . ?
C00H C00K C00M N009 85.11(18) . . . . ?
C00H C00T C010 C017 -0.3(3) . . . . ?
C00H C014 C01D C017 -1.2(4) . . . . ?
C00I C00E C00J C00L 10.2(2) . . . . ?
C00I C00O C00S O00A -177.9(2) . . . . ?
C00I C00O C00S C00L 2.8(3) . . . . ?
C00J C00E C00I C00O -11.3(2) . . . . ?
C00J C00L C00S O00A 176.8(2) . . . . ?
C00J C00L C00S C00O -3.9(3) . . . . ?
C00K N008 C00C O005 17.1(2) . . . . ?
C00K N008 C00C C00F -161.41(13) . . . . ?
C00K N008 C00E C00B 157.21(15) . . . . ?
C00K N008 C00E C00I 41.1(2) . . . . ?
C00K N008 C00E C00J -88.71(19) . . . . ?
C00K C00H C00T C010 -179.89(17) . . . . ?
C00K C00H C014 C01D -179.3(2) . . . . ?
C00M N009 C00R C011 -176.97(17) . . . . ?
C00M N009 C00R C012 63.8(2) . . . . ?
C00M N009 C00R C013 -58.2(2) . . . . ?
C00N P001 C00F C00B 108.31(16) . . . . ?
C00N P001 C00F C00C -72.53(16) . . . . ?
C00N P001 C00G C00P -154.95(14) . . . . ?
C00N P001 C00G C00Q 22.92(19) . . . . ?
C00N C00Y C019 C01A 0.1(3) . . . . ?
C00N C016 C01E C01A 0.8(4) . . . . ?
C00P C00G C00Q C00Z 0.2(3) . . . . ?
C00P C00W C00X C00Z 0.4(3) . . . . ?
C00Q C00G C00P C00W 0.0(3) . . . . ?
C00R N009 C00M O007 -0.5(3) . . . . ?
C00R N009 C00M C00K 178.89(15) . . . . ?
C00T C00H C00K N008 -107.16(19) . . . . ?
C00T C00H C00K C00M 16.7(2) . . . . ?
C00T C00H C014 C01D 0.6(3) . . . . ?
C00T C010 C017 C01D -0.3(4) . . . . ?
C00U C00D C00V C01B 0.8(3) . . . . ?
C00U C018 C01C C01B 0.3(4) . . . . ?
C00V C00D C00U C018 -0.7(3) . . . . ?
C00V C01B C01C C018 -0.2(4) . . . . ?
C00W C00X C00Z C00Q -0.2(3) . . . . ?
C00Y C00N C016 C01E 0.0(3) . . . . ?
C00Y C019 C01A C01E 0.7(4) . . . . ?
C010 C017 C01D C014 1.1(4) . . . . ?
C014 C00H C00K N008 72.8(2) . . . . ?
C014 C00H C00K C00M -163.41(18) . . . . ?
C014 C00H C00T C010 0.2(3) . . . . ?
C016 C00N C00Y C019 -0.4(3) . . . . ?
C019 C01A C01E C016 -1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2339553'
loop_
_audit_author_name
_audit_author_address
zhouxiaocong
;ningbo university
China
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29.002 H25.669 N O4.001 P, C29 H26 N O4 P'
_chemical_formula_sum            'C58 H51.67 N2 O8 P2'
_chemical_formula_weight         966.67
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.3419(5)
_cell_length_b                   21.1766(5)
_cell_length_c                   21.9827(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9935.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      68.06
_cell_measurement_theta_min      4.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.9337.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4062
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            129557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.366
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7954
_reflns_number_total             9094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         9094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+12.3594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C26(0.5) C0(0.5) H0(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5)
 C24(0.5) H24(0.5) C25(0.5) H25(0.5) C27(0.5) C30(0.5) H30(0.5) C32(0.5)
 H32(0.5) C31(0.5) H31(0.5) C29(0.5) H29(0.5) C28(0.5) H28(0.5) C2(0.667)
 H2(0.667) O00Y(0.667) C9(0.667) H9(0.667) H01E(0.667) C12(0.667) O01G(0.5)
 C8(0.667) O3(0.667) C11(0.667) H11(0.667) O01T(0.333333) O01U(0.5) O01W(0.5)
 O01X(0.5) C7(0.667) H7A(0.667) H7B(0.667) H7C(0.667) C020(0.5) H02D(0.5)
 H02E(0.5) H02F(0.5) O021(0.333333) C022(0.5) H02G(0.5) H02H(0.5) H02I(0.5)
 C023(0.333333) H02A(0.333333) H02B(0.333333) H02C(0.333333) C4(0.333333)
 H4(0.333333) C5(0.333333) H5(0.333333) C6(0.333333) C10(0.333333)
 H10(0.333333) C18(0.333333) C14(0.5) H14(0.5) C1(0.5) H1(0.5) C13(0.5) C3(0.5)
 C15(0.5) C17(0.5) H17(0.5) C20(0.5) H20(0.5) C16(0.5) H16(0.5) C19(0.5)
 C21(0.5) H21(0.5) C1A(0.5) H1A(0.5) C1F(0.5) C1E(0.5) H1E(0.5) C1D(0.5)
 H1D(0.5) C1C(0.5) H1C(0.5) C1B(0.5) H1B(0.5) C1G(0.5) C1H(0.5) H1H(0.5)
 C1I(0.5) H1I(0.5) C1K(0.5) H1K(0.5) C1L(0.5) H1L(0.5) C1J(0.5) H1J(0.5)
3.a Ternary CH refined with riding coordinates:
 C009(H009), C00C(H00D), C00D(H00E), C00F(H00F)
3.b Aromatic/amide H refined with riding coordinates:
 C0(H0), C22(H22), C23(H23), C24(H24), C25(H25), C00L(H00L), C30(H30),
 C32(H32), C31(H31), C29(H29), C28(H28), C00O(H00O), C00P(H00P), C00S(H00S),
 C2(H2), C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012),
  C013(H013), C014(H014), C015(H015), C9(H9), C017(H017), C019(H019),
 C01D(H01D), C01E(H01E), C01I(H01I), C01J(H01J), C11(H11), C01Q(H01Q), C4(H4),
 C5(H5), C10(H10), C14(H14), C1(H1), C17(H17), C20(H20), C16(H16), C21(H21),
 C1A(H1A), C1E(H1E), C1D(H1D), C1C(H1C), C1B(H1B), C1H(H1H), C1I(H1I), C1K(H1K),
  C1L(H1L), C1J(H1J)
3.c Fitted hexagon refined as free rotating group:
 C26(C0,C22,C23,C24,C25), C27(C30,C32,C31,C29,C28), C1A(C1F,C1E,C1D,C1C,C1B),
 C1G(C1H,C1I,C1K,C1L,C1J)
3.d Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C00R(H00G,H00H,H00I), C7(H7A,H7B,H7C), C020(H02D,H02E,
 H02F), C022(H02G,H02H,H02I), C023(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49561(3) 0.47632(3) 0.81211(3) 0.03812(18) Uani 1 1 d . . . . .
P002 P 0.57126(3) 0.77142(3) 0.26538(3) 0.03887(18) Uani 1 1 d . . . . .
O003 O 0.57104(10) 0.70195(9) 0.25601(10) 0.0486(5) Uani 1 1 d . . . . .
O004 O 0.51216(11) 0.54459(9) 0.81075(10) 0.0515(5) Uani 1 1 d . . . . .
O005 O 0.57371(10) 0.42943(11) 0.69736(10) 0.0539(6) Uani 1 1 d . . . . .
O006 O 0.45038(11) 0.81734(13) 0.18755(11) 0.0610(6) Uani 1 1 d . . . . .
N007 N 0.49801(11) 0.47354(12) 0.63803(11) 0.0422(6) Uani 1 1 d . . . . .
N008 N 0.39103(11) 0.77620(13) 0.26421(11) 0.0454(6) Uani 1 1 d . . . . .
C009 C 0.46846(12) 0.44889(13) 0.73796(12) 0.0348(6) Uani 1 1 d . . . . .
H009 H 0.450238 0.405557 0.741743 0.042 Uiso 1 1 calc R U . . .
C00A C 0.52059(13) 0.44899(13) 0.69029(14) 0.0398(6) Uani 1 1 d . . . . .
C00B C 0.35162(13) 0.48732(15) 0.72837(13) 0.0426(7) Uani 1 1 d . . . . .
C00C C 0.46700(13) 0.75766(14) 0.33928(13) 0.0397(6) Uani 1 1 d . . . . .
H00D H 0.477737 0.713291 0.327690 0.048 Uiso 1 1 calc R U . . .
C00D C 0.49459(13) 0.80046(13) 0.28923(13) 0.0381(6) Uani 1 1 d . . . . .
H00E H 0.498938 0.844438 0.305249 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6240(3) 0.7977(4) 0.3229(4) 0.048(5) Uani 0.5 1 d G . P A 2
C0 C 0.6706(3) 0.7554(3) 0.3398(3) 0.050(2) Uani 0.5 1 d G . P A 2
H0 H 0.671228 0.714038 0.323042 0.060 Uiso 0.5 1 calc R U P A 2
C22 C 0.7164(3) 0.7736(4) 0.3812(3) 0.069(3) Uani 0.5 1 d G . P A 2
H22 H 0.748266 0.744696 0.392791 0.083 Uiso 0.5 1 calc R U P A 2
C23 C 0.7155(4) 0.8341(4) 0.4057(4) 0.062(3) Uani 0.5 1 d G . P A 2
H23 H 0.746765 0.846552 0.434034 0.074 Uiso 0.5 1 calc R U P A 2
C24 C 0.6688(5) 0.8764(4) 0.3888(6) 0.077(4) Uani 0.5 1 d G . P A 2
H24 H 0.668226 0.917752 0.405530 0.093 Uiso 0.5 1 calc R U P A 2
C25 C 0.6231(4) 0.8582(4) 0.3474(5) 0.054(3) Uani 0.5 1 d G . P A 2
H25 H 0.591187 0.887096 0.335781 0.065 Uiso 0.5 1 calc R U P A 2
C00F C 0.41937(13) 0.49446(13) 0.71023(12) 0.0360(6) Uani 1 1 d . . . . .
H00F H 0.432254 0.538153 0.722117 0.043 Uiso 1 1 calc R U . . .
C00G C 0.55908(14) 0.42664(14) 0.83782(13) 0.0429(7) Uani 1 1 d . . . . .
C00H C 0.44459(14) 0.79927(14) 0.23974(14) 0.0435(7) Uani 1 1 d . . . . .
C00I C 0.59616(13) 0.81444(15) 0.19932(14) 0.0434(7) Uani 1 1 d . . . . .
C00J C 0.48882(14) 0.76625(16) 0.40373(14) 0.0473(7) Uani 1 1 d . . . . .
C00K C 0.43061(14) 0.48869(16) 0.63958(13) 0.0453(7) Uani 1 1 d . . . . .
C00L C 0.59298(15) 0.88006(16) 0.19568(16) 0.0528(8) Uani 1 1 d . . . . .
H00L H 0.572060 0.903391 0.226500 0.063 Uiso 1 1 calc R U . . .
C27 C 0.4320(5) 0.4559(6) 0.8659(4) 0.038(3) Uani 0.5 1 d G . P B 2
C30 C 0.4216(5) 0.5006(5) 0.9111(4) 0.081(4) Uani 0.5 1 d G . P B 2
H30 H 0.445890 0.538203 0.912123 0.097 Uiso 0.5 1 calc R U P B 2
C32 C 0.3756(6) 0.4904(5) 0.9548(4) 0.120(6) Uani 0.5 1 d G . P B 2
H32 H 0.368486 0.520930 0.985655 0.144 Uiso 0.5 1 calc R U P B 2
C31 C 0.3400(6) 0.4354(6) 0.9533(5) 0.096(5) Uani 0.5 1 d G . P B 2
H31 H 0.308616 0.428396 0.983130 0.115 Uiso 0.5 1 calc R U P B 2
C29 C 0.3505(6) 0.3907(5) 0.9081(6) 0.072(5) Uani 0.5 1 d G . P B 2
H29 H 0.326151 0.353133 0.907075 0.086 Uiso 0.5 1 calc R U P B 2
C28 C 0.3964(6) 0.4010(6) 0.8644(5) 0.038(2) Uani 0.5 1 d G . P B 2
H28 H 0.403555 0.370404 0.833543 0.045 Uiso 0.5 1 calc R U P B 2
C00N C 0.39394(14) 0.76478(16) 0.32999(15) 0.0491(8) Uani 1 1 d . . . . .
C00O C 0.55278(16) 0.36154(16) 0.84172(16) 0.0543(8) Uani 1 1 d . . . . .
H00O H 0.517576 0.341230 0.823932 0.065 Uiso 1 1 calc R U . . .
C00P C 0.32190(15) 0.42899(18) 0.73276(16) 0.0549(8) Uani 1 1 d . . . . .
H00P H 0.345048 0.391279 0.726241 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.53145(16) 0.47067(18) 0.58046(15) 0.0546(8) Uani 1 1 d . . . . .
H00A H 0.572474 0.450938 0.586756 0.082 Uiso 1 1 calc R U . . .
H00B H 0.537194 0.513511 0.564549 0.082 Uiso 1 1 calc R U . . .
H00C H 0.507208 0.445630 0.551277 0.082 Uiso 1 1 calc R U . . .
C00R C 0.33115(15) 0.77670(18) 0.23208(16) 0.0583(9) Uani 1 1 d . . . . .
H00G H 0.335742 0.799672 0.193633 0.087 Uiso 1 1 calc R U . . .
H00H H 0.299468 0.797574 0.257316 0.087 Uiso 1 1 calc R U . . .
H00I H 0.318059 0.733204 0.223718 0.087 Uiso 1 1 calc R U . . .
C00S C 0.62021(17) 0.91106(19) 0.14735(17) 0.0621(9) Uani 1 1 d . . . . .
H00S H 0.618944 0.955858 0.145410 0.074 Uiso 1 1 calc R U . . .
C2 C 0.4156(5) 0.5441(3) 0.6095(5) 0.0409(18) Uani 0.667 1 d . . P C -1
H2 H 0.438143 0.581482 0.619063 0.049 Uiso 0.667 1 calc R U P C -1
C00U C 0.62548(17) 0.78086(18) 0.15333(16) 0.0584(9) Uani 1 1 d . . . . .
H00U H 0.627751 0.736104 0.155300 0.070 Uiso 1 1 calc R U . . .
C00V C 0.31648(17) 0.54138(19) 0.73896(18) 0.0638(10) Uani 1 1 d . . . . .
H00V H 0.336189 0.581505 0.736250 0.077 Uiso 1 1 calc R U . . .
C00X C 0.61080(17) 0.45600(18) 0.86208(18) 0.0637(10) Uani 1 1 d . . . . .
H00X H 0.615682 0.500434 0.858467 0.076 Uiso 1 1 calc R U . . .
O00Y O 0.34972(19) 0.59800(18) 0.53680(17) 0.0654(10) Uani 0.667 1 d . . P C -1
C00Z C 0.64916(18) 0.8774(2) 0.10198(18) 0.0691(11) Uani 1 1 d . . . . .
H00Z H 0.667691 0.899118 0.068708 0.083 Uiso 1 1 calc R U . . .
C011 C 0.59772(19) 0.32641(19) 0.87147(18) 0.0664(10) Uani 1 1 d . . . . .
H011 H 0.593451 0.281838 0.874152 0.080 Uiso 1 1 calc R U . . .
C012 C 0.65157(19) 0.8129(2) 0.10425(17) 0.0709(11) Uani 1 1 d . . . . .
H012 H 0.671082 0.790027 0.072283 0.085 Uiso 1 1 calc R U . . .
C013 C 0.25885(18) 0.4258(2) 0.74655(18) 0.0709(11) Uani 1 1 d . . . . .
H013 H 0.238752 0.385851 0.749234 0.085 Uiso 1 1 calc R U . . .
C014 C 0.6482(2) 0.3555(2) 0.89705(18) 0.0760(12) Uani 1 1 d . . . . .
H014 H 0.678328 0.331062 0.918521 0.091 Uiso 1 1 calc R U . . .
C015 C 0.49802(19) 0.82460(19) 0.42982(18) 0.0680(10) Uani 1 1 d . . . . .
H015 H 0.492062 0.861531 0.405973 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3960(4) 0.4274(3) 0.6164(3) 0.0432(15) Uani 0.667 1 d . . P C -1
H9 H 0.406432 0.387578 0.633507 0.052 Uiso 0.667 1 calc R U P C -1
C017 C 0.49948(18) 0.7141(2) 0.43898(18) 0.0691(10) Uani 1 1 d . . . . .
H017 H 0.493657 0.673210 0.422165 0.083 Uiso 1 1 calc R U . . .
C019 C 0.22487(19) 0.4803(3) 0.7565(2) 0.0880(15) Uani 1 1 d . . . . .
H019 H 0.181413 0.477891 0.765488 0.106 Uiso 1 1 calc R U . . .
C01D C 0.6562(2) 0.4200(2) 0.8921(2) 0.0806(13) Uani 1 1 d . . . . .
H01D H 0.692185 0.439721 0.908991 0.097 Uiso 1 1 calc R U . . .
C01E C 0.2540(2) 0.5383(3) 0.7532(2) 0.0907(15) Uani 1 1 d . . . . .
H01E H 0.230949 0.575816 0.760832 0.109 Uiso 0.667 1 calc R U P . .
C12 C 0.3692(4) 0.5469(4) 0.5662(3) 0.0489(15) Uani 0.667 1 d . . P C -1
O01G O 0.29313(19) 0.8477(3) 0.4439(2) 0.0626(14) Uani 0.5 1 d . . P D -1
C01I C 0.5157(2) 0.8305(3) 0.4898(2) 0.0885(14) Uani 1 1 d . . . . .
H01I H 0.520503 0.871199 0.507405 0.106 Uiso 1 1 calc R U . . .
C01J C 0.5263(2) 0.7774(3) 0.5241(2) 0.0985(17) Uani 1 1 d . . . . .
H01J H 0.539032 0.781363 0.565362 0.118 Uiso 1 1 calc R U . . .
C8 C 0.3334(4) 0.4909(6) 0.5476(4) 0.064(2) Uani 0.667 1 d . . P C -1
O3 O 0.2905(3) 0.4922(3) 0.5118(3) 0.1059(18) Uani 0.667 1 d . . P C -1
C11 C 0.3520(3) 0.4306(4) 0.5730(3) 0.0586(16) Uani 0.667 1 d . . P C -1
H11 H 0.332843 0.392940 0.558788 0.070 Uiso 0.667 1 calc R U P C -1
C01Q C 0.5189(3) 0.7203(3) 0.4996(2) 0.1003(17) Uani 1 1 d . . . . .
H01Q H 0.526762 0.683649 0.523291 0.120 Uiso 1 1 calc R U . . .
O01T O 0.3099(2) 0.4241(3) 0.5346(2) 0.0395(14) Uani 0.3333 1 d . . P C 1
O01U O 0.2930(3) 0.6712(3) 0.4267(3) 0.0706(14) Uani 0.5 1 d . . P D 1
O01W O 0.2823(3) 0.7780(5) 0.4820(3) 0.098(2) Uani 0.5 1 d . . P D 1
O01X O 0.2648(4) 0.7251(4) 0.4670(4) 0.113(3) Uani 0.5 1 d . . P D -1
C7 C 0.3802(3) 0.6557(3) 0.5528(3) 0.0753(18) Uani 0.667 1 d . . P C -1
H7A H 0.361357 0.690618 0.530020 0.113 Uiso 0.667 1 calc R U P C -1
H7B H 0.424854 0.652695 0.542863 0.113 Uiso 0.667 1 calc R U P C -1
H7C H 0.375272 0.663254 0.596521 0.113 Uiso 0.667 1 calc R U P C -1
C020 C 0.3063(4) 0.9090(4) 0.4292(5) 0.102(4) Uani 0.5 1 d . . P D -1
H02D H 0.294743 0.916806 0.386715 0.153 Uiso 0.5 1 calc R U P D -1
H02E H 0.351160 0.916913 0.434671 0.153 Uiso 0.5 1 calc R U P D -1
H02F H 0.282297 0.937324 0.455730 0.153 Uiso 0.5 1 calc R U P D -1
O021 O 0.3030(5) 0.5483(5) 0.5046(5) 0.107(4) Uani 0.3333 1 d . . P C 1
C022 C 0.3029(4) 0.6104(4) 0.4006(4) 0.074(2) Uani 0.5 1 d . . P D 1
H02G H 0.289253 0.610787 0.358016 0.111 Uiso 0.5 1 calc R U P D 1
H02H H 0.278764 0.578834 0.423197 0.111 Uiso 0.5 1 calc R U P D 1
H02I H 0.347579 0.599841 0.402537 0.111 Uiso 0.5 1 calc R U P D 1
C023 C 0.3131(4) 0.3617(5) 0.5523(4) 0.046(2) Uani 0.3333 1 d . . P C 1
H02A H 0.285065 0.336376 0.526780 0.069 Uiso 0.3333 1 calc R U P C 1
H02B H 0.300356 0.358015 0.594933 0.069 Uiso 0.3333 1 calc R U P C 1
H02C H 0.356205 0.346442 0.547650 0.069 Uiso 0.3333 1 calc R U P C 1
C4 C 0.3845(6) 0.5798(6) 0.5712(5) 0.048(3) Uani 0.3333 1 d . . P C 1
H4 H 0.381843 0.622481 0.558077 0.058 Uiso 0.3333 1 calc R U P C 1
C5 C 0.3932(6) 0.4525(5) 0.6038(6) 0.032(3) Uani 0.3333 1 d . . P C 1
H5 H 0.398871 0.408284 0.608679 0.038 Uiso 0.3333 1 calc R U P C 1
C6 C 0.3413(7) 0.5342(7) 0.5428(7) 0.058(4) Uani 0.3333 1 d . . P C 1
C10 C 0.4251(12) 0.5668(7) 0.6119(12) 0.051(5) Uani 0.3333 1 d . . P C 1
H10 H 0.452024 0.598802 0.627180 0.061 Uiso 0.3333 1 calc R U P C 1
C18 C 0.3499(5) 0.4685(7) 0.5629(5) 0.029(2) Uani 0.3333 1 d . . P C 1
C14 C 0.3615(6) 0.8086(4) 0.3647(6) 0.043(3) Uani 0.5 1 d . . P D -1
H14 H 0.369268 0.851562 0.354799 0.052 Uiso 0.5 1 calc R U P D -1
C1 C 0.3620(7) 0.7162(5) 0.3519(6) 0.046(3) Uani 0.5 1 d . . P D 1
H1 H 0.366744 0.676615 0.332107 0.055 Uiso 0.5 1 calc R U P D 1
C13 C 0.3221(4) 0.7993(6) 0.4089(5) 0.046(2) Uani 0.5 1 d . . P D -1
C3 C 0.3222(6) 0.7190(6) 0.4017(4) 0.053(2) Uani 0.5 1 d . . P D 1
C15 C 0.3006(5) 0.7381(8) 0.4280(7) 0.073(4) Uani 0.5 1 d . . P D -1
C17 C 0.3353(5) 0.8339(6) 0.4079(5) 0.069(3) Uani 0.5 1 d . . P D 1
H17 H 0.323686 0.873680 0.424416 0.083 Uiso 0.5 1 calc R U P D 1
C20 C 0.3260(4) 0.6858(5) 0.3876(5) 0.063(3) Uani 0.5 1 d . . P D -1
H20 H 0.312625 0.643854 0.395721 0.076 Uiso 0.5 1 calc R U P D -1
C16 C 0.3741(6) 0.8318(5) 0.3612(6) 0.046(2) Uani 0.5 1 d . . P D 1
H16 H 0.390681 0.869988 0.345327 0.056 Uiso 0.5 1 calc R U P D 1
C19 C 0.3115(5) 0.7795(9) 0.4332(7) 0.075(5) Uani 0.5 1 d . . P D 1
C21 C 0.3645(7) 0.6942(5) 0.3430(8) 0.051(3) Uani 0.5 1 d . . P D -1
H21 H 0.375792 0.659647 0.317637 0.061 Uiso 0.5 1 calc R U P D -1
C1A C 0.6525(4) 0.7457(3) 0.3613(3) 0.062(3) Uani 0.5 1 d G . P A 1
H1A H 0.641173 0.702891 0.354357 0.075 Uiso 0.5 1 calc R U P A 1
C1F C 0.6273(3) 0.7932(4) 0.3253(3) 0.036(4) Uani 0.5 1 d G . P A 1
C1E C 0.6438(4) 0.8558(3) 0.3355(5) 0.055(3) Uani 0.5 1 d G . P A 1
H1E H 0.626591 0.888307 0.310899 0.067 Uiso 0.5 1 calc R U P A 1
C1D C 0.6857(5) 0.8708(3) 0.3818(5) 0.062(3) Uani 0.5 1 d G . P A 1
H1D H 0.697007 0.913600 0.388769 0.074 Uiso 0.5 1 calc R U P A 1
C1C C 0.7109(4) 0.8233(4) 0.4178(4) 0.071(4) Uani 0.5 1 d G . P A 1
H1C H 0.739506 0.833539 0.449433 0.085 Uiso 0.5 1 calc R U P A 1
C1B C 0.6943(3) 0.7607(4) 0.4076(3) 0.068(3) Uani 0.5 1 d G . P A 1
H1B H 0.711590 0.728184 0.432228 0.082 Uiso 0.5 1 calc R U P A 1
C1G C 0.4393(6) 0.4624(7) 0.8677(4) 0.056(4) Uani 0.5 1 d G . P B 1
C1H C 0.3946(8) 0.4154(7) 0.8598(6) 0.063(5) Uani 0.5 1 d G . P B 1
H1H H 0.391338 0.394157 0.821861 0.076 Uiso 0.5 1 calc R U P B 1
C1I C 0.3546(7) 0.3996(7) 0.9073(9) 0.096(7) Uani 0.5 1 d G . P B 1
H1I H 0.324015 0.367497 0.901858 0.116 Uiso 0.5 1 calc R U P B 1
C1K C 0.3593(7) 0.4308(7) 0.9628(7) 0.131(9) Uani 0.5 1 d G . P B 1
H1K H 0.332006 0.419934 0.995235 0.158 Uiso 0.5 1 calc R U P B 1
C1L C 0.4041(6) 0.4777(6) 0.9707(4) 0.111(6) Uani 0.5 1 d G . P B 1
H1L H 0.407318 0.499030 1.008615 0.133 Uiso 0.5 1 calc R U P B 1
C1J C 0.4441(5) 0.4936(6) 0.9232(5) 0.071(3) Uani 0.5 1 d G . P B 1
H1J H 0.474641 0.525690 0.928619 0.085 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O004 1.489(2) . ?
P001 C009 1.825(3) . ?
P001 C00G 1.806(3) . ?
P001 C27 1.852(9) . ?
P001 C1G 1.739(11) . ?
P002 O003 1.486(2) . ?
P002 C00D 1.825(3) . ?
P002 C26 1.781(7) . ?
P002 C00I 1.795(3) . ?
P002 C1F 1.838(6) . ?
O005 C00A 1.217(3) . ?
O006 C00H 1.216(4) . ?
N007 C00A 1.350(4) . ?
N007 C00K 1.474(4) . ?
N007 C00Q 1.454(4) . ?
N008 C00H 1.355(4) . ?
N008 C00N 1.467(4) . ?
N008 C00R 1.460(4) . ?
C009 H009 1.0000 . ?
C009 C00A 1.528(4) . ?
C009 C00F 1.549(4) . ?
C00B C00F 1.507(4) . ?
C00B C00P 1.392(5) . ?
C00B C00V 1.388(4) . ?
C00C H00D 1.0000 . ?
C00C C00D 1.542(4) . ?
C00C C00J 1.503(4) . ?
C00C C00N 1.580(4) . ?
C00D H00E 1.0000 . ?
C00D C00H 1.524(4) . ?
C26 C0 1.3900 . ?
C26 C25 1.3900 . ?
C0 H0 0.9500 . ?
C0 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C00F H00F 1.0000 . ?
C00F C00K 1.576(4) . ?
C00G C00O 1.388(4) . ?
C00G C00X 1.375(5) . ?
C00I C00L 1.393(4) . ?
C00I C00U 1.385(4) . ?
C00J C015 1.376(5) . ?
C00J C017 1.368(5) . ?
C00K C2 1.385(9) . ?
C00K C9 1.578(8) . ?
C00K C5 1.358(15) . ?
C00K C10 1.767(17) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.377(5) . ?
C27 C30 1.3900 . ?
C27 C28 1.3900 . ?
C30 H30 0.9500 . ?
C30 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C00N C14 1.386(14) . ?
C00N C1 1.325(14) . ?
C00N C16 1.631(11) . ?
C00N C21 1.647(12) . ?
C00O H00O 0.9500 . ?
C00O C011 1.379(5) . ?
C00P H00P 0.9500 . ?
C00P C013 1.381(5) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00C 0.9800 . ?
C00R H00G 0.9800 . ?
C00R H00H 0.9800 . ?
C00R H00I 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.373(6) . ?
C2 H2 0.9500 . ?
C2 C12 1.375(13) . ?
C2 C4 1.312(16) . ?
C2 C5 2.002(14) . ?
C2 C10 0.524(15) . ?
C00U H00U 0.9500 . ?
C00U C012 1.391(5) . ?
C00V H00V 0.9500 . ?
C00V C01E 1.372(5) . ?
C00X H00X 0.9500 . ?
C00X C01D 1.399(5) . ?
O00Y C12 1.326(8) . ?
O00Y C7 1.428(7) . ?
O00Y O021 1.613(11) . ?
O00Y C4 1.127(12) . ?
O00Y C6 1.370(16) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.367(6) . ?
C011 H011 0.9500 . ?
C011 C014 1.363(6) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C019 1.381(6) . ?
C014 H014 0.9500 . ?
C014 C01D 1.381(6) . ?
C015 H015 0.9500 . ?
C015 C01I 1.378(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.339(11) . ?
C9 C5 0.602(8) . ?
C9 C18 1.763(16) . ?
C017 H017 0.9500 . ?
C017 C01Q 1.401(6) . ?
C019 H019 0.9500 . ?
C019 C01E 1.377(7) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C12 C8 1.469(13) . ?
C12 C4 0.777(11) . ?
C12 C6 0.831(15) . ?
C12 C10 1.62(3) . ?
C12 C18 1.712(15) . ?
O01G O01W 1.712(11) . ?
O01G C020 1.367(11) . ?
O01G C13 1.422(11) . ?
O01G C17 1.234(12) . ?
O01G C19 1.52(2) . ?
C01I H01I 0.9500 . ?
C01I C01J 1.372(7) . ?
C01J H01J 0.9500 . ?
C01J C01Q 1.334(7) . ?
C8 O3 1.208(9) . ?
C8 C11 1.449(11) . ?
C8 O01T 1.528(13) . ?
C8 O021 1.670(13) . ?
C8 C5 1.954(15) . ?
C8 C6 0.938(15) . ?
C8 C18 0.680(10) . ?
O3 O01T 1.583(9) . ?
O3 O021 1.227(10) . ?
O3 C6 1.559(19) . ?
O3 C18 1.767(14) . ?
C11 H11 0.9500 . ?
C11 O01T 1.242(8) . ?
C11 C023 1.740(11) . ?
C11 C5 1.201(15) . ?
C11 C18 0.835(13) . ?
C01Q H01Q 0.9500 . ?
O01T C023 1.378(12) . ?
O01T C18 1.415(14) . ?
O01U O01X 1.564(10) . ?
O01U C022 1.426(10) . ?
O01U C3 1.310(12) . ?
O01U C15 1.427(17) . ?
O01U C20 1.155(10) . ?
O01W O01X 1.226(10) . ?
O01W C13 1.871(13) . ?
O01W C15 1.507(19) . ?
O01W C19 1.240(16) . ?
O01X C3 1.892(14) . ?
O01X C15 1.181(15) . ?
O01X C19 1.695(17) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C4 1.659(13) . ?
C020 H02D 0.9800 . ?
C020 H02E 0.9800 . ?
C020 H02F 0.9800 . ?
C020 C17 1.770(13) . ?
O021 C6 1.210(17) . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C022 C20 1.695(11) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C6 1.474(18) . ?
C4 C10 1.28(3) . ?
C5 H5 0.9500 . ?
C5 C18 1.333(19) . ?
C6 C18 1.470(16) . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?
C14 C1 1.977(15) . ?
C14 C13 1.301(17) . ?
C14 C17 1.226(16) . ?
C14 C16 0.564(10) . ?
C14 C19 1.946(19) . ?
C1 H1 0.9500 . ?
C1 C3 1.385(19) . ?
C1 C20 1.272(17) . ?
C1 C21 0.509(12) . ?
C13 C3 1.710(15) . ?
C13 C15 1.437(17) . ?
C13 C17 0.785(12) . ?
C13 C16 1.675(16) . ?
C13 C19 0.716(13) . ?
C3 C15 0.845(14) . ?
C3 C20 0.772(11) . ?
C3 C19 1.48(2) . ?
C3 C21 1.66(2) . ?
C15 C20 1.521(17) . ?
C15 C19 0.914(17) . ?
C17 H17 0.9500 . ?
C17 C16 1.320(19) . ?
C17 C19 1.376(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.29(2) . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C1F 1.3900 . ?
C1A C1B 1.3900 . ?
C1F C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1G C1H 1.3900 . ?
C1G C1J 1.3900 . ?
C1H H1H 0.9500 . ?
C1H C1I 1.3900 . ?
C1I H1I 0.9500 . ?
C1I C1K 1.3900 . ?
C1K H1K 0.9500 . ?
C1K C1L 1.3900 . ?
C1L H1L 0.9500 . ?
C1L C1J 1.3900 . ?
C1J H1J 0.9500 . ?

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
O004 P001 C009 111.50(13) . . ?
O004 P001 C00G 113.21(14) . . ?
O004 P001 C27 114.4(4) . . ?
O004 P001 C1G 110.0(5) . . ?
C009 P001 C27 105.3(3) . . ?
C00G P001 C009 109.41(13) . . ?
C00G P001 C27 102.4(4) . . ?
C1G P001 C009 110.8(4) . . ?
C1G P001 C00G 101.5(4) . . ?
O003 P002 C00D 111.76(13) . . ?
O003 P002 C26 114.2(3) . . ?
O003 P002 C00I 113.05(14) . . ?
O003 P002 C1F 110.5(3) . . ?
C00D P002 C1F 107.0(3) . . ?
C26 P002 C00D 104.9(3) . . ?
C26 P002 C00I 103.2(3) . . ?
C00I P002 C00D 109.09(14) . . ?
C00I P002 C1F 105.1(2) . . ?
C00A N007 C00K 114.4(2) . . ?
C00A N007 C00Q 123.3(3) . . ?
C00Q N007 C00K 120.5(2) . . ?
C00H N008 C00N 114.5(2) . . ?
C00H N008 C00R 122.9(3) . . ?
C00R N008 C00N 121.0(3) . . ?
P001 C009 H009 110.0 . . ?
C00A C009 P001 112.39(19) . . ?
C00A C009 H009 110.0 . . ?
C00A C009 C00F 102.8(2) . . ?
C00F C009 P001 111.59(18) . . ?
C00F C009 H009 110.0 . . ?
O005 C00A N007 124.9(3) . . ?
O005 C00A C009 126.2(3) . . ?
N007 C00A C009 108.9(2) . . ?
C00P C00B C00F 123.0(3) . . ?
C00V C00B C00F 118.7(3) . . ?
C00V C00B C00P 118.3(3) . . ?
C00D C00C H00D 106.4 . . ?
C00D C00C C00N 103.2(2) . . ?
C00J C00C H00D 106.4 . . ?
C00J C00C C00D 118.9(2) . . ?
C00J C00C C00N 114.6(2) . . ?
C00N C00C H00D 106.4 . . ?
P002 C00D H00E 109.4 . . ?
C00C C00D P002 110.44(19) . . ?
C00C C00D H00E 109.4 . . ?
C00H C00D P002 114.6(2) . . ?
C00H C00D C00C 103.4(2) . . ?
C00H C00D H00E 109.4 . . ?
C0 C26 P002 116.2(6) . . ?
C0 C26 C25 120.0 . . ?
C25 C26 P002 123.7(5) . . ?
C26 C0 H0 120.0 . . ?
C22 C0 C26 120.0 . . ?
C22 C0 H0 120.0 . . ?
C0 C22 H22 120.0 . . ?
C0 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C009 C00F H00F 106.7 . . ?
C009 C00F C00K 103.7(2) . . ?
C00B C00F C009 118.8(2) . . ?
C00B C00F H00F 106.7 . . ?
C00B C00F C00K 113.5(2) . . ?
C00K C00F H00F 106.7 . . ?
C00O C00G P001 121.7(2) . . ?
C00X C00G P001 117.4(3) . . ?
C00X C00G C00O 120.2(3) . . ?
O006 C00H N008 125.0(3) . . ?
O006 C00H C00D 126.7(3) . . ?
N008 C00H C00D 108.3(3) . . ?
C00L C00I P002 122.6(2) . . ?
C00U C00I P002 117.6(3) . . ?
C00U C00I C00L 119.5(3) . . ?
C015 C00J C00C 123.1(3) . . ?
C017 C00J C00C 119.2(3) . . ?
C017 C00J C015 117.7(3) . . ?
N007 C00K C00F 100.8(2) . . ?
N007 C00K C9 105.7(4) . . ?
N007 C00K C10 105.1(9) . . ?
C00F C00K C9 108.1(3) . . ?
C00F C00K C10 104.9(8) . . ?
C2 C00K N007 113.5(5) . . ?
C2 C00K C00F 111.7(5) . . ?
C2 C00K C9 115.7(5) . . ?
C2 C00K C10 13.2(11) . . ?
C9 C00K C10 128.9(9) . . ?
C5 C00K N007 115.9(6) . . ?
C5 C00K C00F 121.7(6) . . ?
C5 C00K C2 93.8(6) . . ?
C5 C00K C9 22.1(4) . . ?
C5 C00K C10 106.8(10) . . ?
C00I C00L H00L 120.0 . . ?
C00S C00L C00I 119.9(3) . . ?
C00S C00L H00L 120.0 . . ?
C30 C27 P001 114.5(6) . . ?
C30 C27 C28 120.0 . . ?
C28 C27 P001 125.5(6) . . ?
C27 C30 H30 120.0 . . ?
C32 C30 C27 120.0 . . ?
C32 C30 H30 120.0 . . ?
C30 C32 H32 120.0 . . ?
C30 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C29 C31 C32 120.0 . . ?
C29 C31 H31 120.0 . . ?
C31 C29 H29 120.0 . . ?
C28 C29 C31 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
N008 C00N C00C 100.7(2) . . ?
N008 C00N C16 105.1(5) . . ?
N008 C00N C21 107.7(6) . . ?
C00C C00N C16 106.6(5) . . ?
C00C C00N C21 105.5(6) . . ?
C14 C00N N008 114.3(6) . . ?
C14 C00N C00C 119.0(5) . . ?
C14 C00N C16 19.4(6) . . ?
C14 C00N C21 108.8(7) . . ?
C1 C00N N008 117.7(6) . . ?
C1 C00N C00C 112.7(6) . . ?
C1 C00N C14 93.6(7) . . ?
C1 C00N C16 112.9(7) . . ?
C1 C00N C21 15.3(9) . . ?
C16 C00N C21 128.1(7) . . ?
C00G C00O H00O 120.1 . . ?
C011 C00O C00G 119.9(4) . . ?
C011 C00O H00O 120.1 . . ?
C00B C00P H00P 119.9 . . ?
C013 C00P C00B 120.2(4) . . ?
C013 C00P H00P 119.9 . . ?
N007 C00Q H00A 109.5 . . ?
N007 C00Q H00B 109.5 . . ?
N007 C00Q H00C 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
N008 C00R H00G 109.5 . . ?
N008 C00R H00H 109.5 . . ?
N008 C00R H00I 109.5 . . ?
H00G C00R H00H 109.5 . . ?
H00G C00R H00I 109.5 . . ?
H00H C00R H00I 109.5 . . ?
C00L C00S H00S 119.9 . . ?
C00Z C00S C00L 120.2(4) . . ?
C00Z C00S H00S 119.9 . . ?
C00K C2 H2 118.9 . . ?
C00K C2 C5 42.6(4) . . ?
C12 C2 C00K 122.3(7) . . ?
C12 C2 H2 118.9 . . ?
C12 C2 C5 80.0(7) . . ?
C4 C2 C00K 155.8(10) . . ?
C4 C2 H2 85.3 . . ?
C4 C2 C12 33.5(6) . . ?
C4 C2 C5 113.4(10) . . ?
C5 C2 H2 160.4 . . ?
C10 C2 C00K 130(4) . . ?
C10 C2 H2 10.9 . . ?
C10 C2 C12 108(4) . . ?
C10 C2 C4 74(4) . . ?
C10 C2 C5 171(4) . . ?
C00I C00U H00U 120.1 . . ?
C00I C00U C012 119.7(4) . . ?
C012 C00U H00U 120.1 . . ?
C00B C00V H00V 119.2 . . ?
C01E C00V C00B 121.6(4) . . ?
C01E C00V H00V 119.2 . . ?
C00G C00X H00X 120.2 . . ?
C00G C00X C01D 119.5(4) . . ?
C01D C00X H00X 120.2 . . ?
C12 O00Y C7 115.8(6) . . ?
C12 O00Y O021 82.8(5) . . ?
C12 O00Y C6 35.8(6) . . ?
C7 O00Y O021 161.4(5) . . ?
C4 O00Y C12 35.8(6) . . ?
C4 O00Y C7 80.0(8) . . ?
C4 O00Y O021 118.6(8) . . ?
C4 O00Y C6 71.6(8) . . ?
C6 O00Y C7 151.6(8) . . ?
C6 O00Y O021 47.0(8) . . ?
C00S C00Z H00Z 119.7 . . ?
C012 C00Z C00S 120.6(4) . . ?
C012 C00Z H00Z 119.7 . . ?
C00O C011 H011 119.9 . . ?
C014 C011 C00O 120.1(4) . . ?
C014 C011 H011 119.9 . . ?
C00U C012 H012 120.0 . . ?
C00Z C012 C00U 120.1(4) . . ?
C00Z C012 H012 120.0 . . ?
C00P C013 H013 119.8 . . ?
C00P C013 C019 120.3(4) . . ?
C019 C013 H013 119.8 . . ?
C011 C014 H014 119.6 . . ?
C011 C014 C01D 120.8(4) . . ?
C01D C014 H014 119.6 . . ?
C00J C015 H015 119.4 . . ?
C00J C015 C01I 121.3(4) . . ?
C01I C015 H015 119.4 . . ?
C00K C9 H9 119.5 . . ?
C00K C9 C18 94.0(5) . . ?
C11 C9 C00K 121.1(6) . . ?
C11 C9 H9 119.5 . . ?
C11 C9 C18 27.1(5) . . ?
C5 C9 C00K 57.9(19) . . ?
C5 C9 H9 171.2 . . ?
C5 C9 C11 64(2) . . ?
C5 C9 C18 37.1(19) . . ?
C18 C9 H9 146.5 . . ?
C00J C017 H017 119.6 . . ?
C00J C017 C01Q 120.8(4) . . ?
C01Q C017 H017 119.6 . . ?
C013 C019 H019 120.0 . . ?
C01E C019 C013 120.0(4) . . ?
C01E C019 H019 120.0 . . ?
C00X C01D H01D 120.3 . . ?
C014 C01D C00X 119.4(4) . . ?
C014 C01D H01D 120.3 . . ?
C00V C01E C019 119.6(4) . . ?
C00V C01E H01E 120.2 . . ?
C019 C01E H01E 120.2 . . ?
C2 C12 C8 122.1(7) . . ?
C2 C12 C10 18.0(7) . . ?
C2 C12 C18 99.2(7) . . ?
O00Y C12 C2 126.7(8) . . ?
O00Y C12 C8 111.1(8) . . ?
O00Y C12 C10 108.8(9) . . ?
O00Y C12 C18 134.0(9) . . ?
C8 C12 C10 140.1(9) . . ?
C8 C12 C18 23.1(4) . . ?
C4 C12 C2 68.8(11) . . ?
C4 C12 O00Y 58.0(11) . . ?
C4 C12 C8 169.1(14) . . ?
C4 C12 C6 133(2) . . ?
C4 C12 C10 50.8(11) . . ?
C4 C12 C18 167.4(14) . . ?
C6 C12 C2 158.3(14) . . ?
C6 C12 O00Y 74.9(13) . . ?
C6 C12 C8 36.3(10) . . ?
C6 C12 C10 176.0(15) . . ?
C6 C12 C18 59.1(11) . . ?
C10 C12 C18 117.1(9) . . ?
C020 O01G O01W 164.1(6) . . ?
C020 O01G C13 117.9(7) . . ?
C020 O01G C19 144.7(7) . . ?
C13 O01G O01W 72.6(6) . . ?
C13 O01G C19 28.0(5) . . ?
C17 O01G O01W 102.0(7) . . ?
C17 O01G C020 85.6(7) . . ?
C17 O01G C13 33.5(5) . . ?
C17 O01G C19 59.0(6) . . ?
C19 O01G O01W 44.7(6) . . ?
C015 C01I H01I 120.1 . . ?
C01J C01I C015 119.8(5) . . ?
C01J C01I H01I 120.1 . . ?
C01I C01J H01J 120.0 . . ?
C01Q C01J C01I 120.1(4) . . ?
C01Q C01J H01J 120.0 . . ?
C12 C8 O01T 166.0(8) . . ?
C12 C8 O021 76.8(8) . . ?
C12 C8 C5 79.7(6) . . ?
O3 C8 C12 123.8(11) . . ?
O3 C8 C11 118.7(9) . . ?
O3 C8 O01T 69.6(6) . . ?
O3 C8 O021 47.1(5) . . ?
O3 C8 C5 156.5(11) . . ?
C11 C8 C12 117.5(6) . . ?
C11 C8 O01T 49.2(5) . . ?
C11 C8 O021 165.0(8) . . ?
C11 C8 C5 37.8(5) . . ?
O01T C8 O021 116.2(6) . . ?
O01T C8 C5 87.0(7) . . ?
O021 C8 C5 156.1(9) . . ?
C6 C8 C12 31.6(11) . . ?
C6 C8 O3 92.3(15) . . ?
C6 C8 C11 148.7(14) . . ?
C6 C8 O01T 160.6(14) . . ?
C6 C8 O021 45.2(13) . . ?
C6 C8 C5 111.1(13) . . ?
C18 C8 C12 98.9(16) . . ?
C18 C8 O3 137(2) . . ?
C18 C8 C11 18.7(14) . . ?
C18 C8 O01T 67.5(16) . . ?
C18 C8 O021 171.4(17) . . ?
C18 C8 C5 19.5(14) . . ?
C18 C8 C6 130(2) . . ?
C8 O3 O01T 64.7(7) . . ?
C8 O3 O021 86.7(8) . . ?
C8 O3 C6 37.0(7) . . ?
C8 O3 C18 15.2(7) . . ?
O01T O3 C18 49.6(5) . . ?
O021 O3 O01T 149.9(6) . . ?
O021 O3 C6 49.7(6) . . ?
O021 O3 C18 101.6(6) . . ?
C6 O3 O01T 101.4(6) . . ?
C6 O3 C18 52.0(6) . . ?
C9 C11 C8 120.8(6) . . ?
C9 C11 H11 119.6 . . ?
C9 C11 C023 118.6(7) . . ?
C8 C11 H11 119.6 . . ?
C8 C11 C023 120.4(7) . . ?
O01T C11 C9 170.4(9) . . ?
O01T C11 C8 68.7(7) . . ?
O01T C11 H11 50.9 . . ?
O01T C11 C023 51.8(5) . . ?
C023 C11 H11 4.7 . . ?
C5 C11 C9 26.7(4) . . ?
C5 C11 C8 94.5(7) . . ?
C5 C11 H11 145.5 . . ?
C5 C11 O01T 162.8(10) . . ?
C5 C11 C023 145.1(9) . . ?
C18 C11 C9 106.1(12) . . ?
C18 C11 C8 15.1(10) . . ?
C18 C11 H11 134.2 . . ?
C18 C11 O01T 83.5(10) . . ?
C18 C11 C023 135.3(11) . . ?
C18 C11 C5 79.6(12) . . ?
C017 C01Q H01Q 119.9 . . ?
C01J C01Q C017 120.3(5) . . ?
C01J C01Q H01Q 119.9 . . ?
C8 O01T O3 45.6(4) . . ?
C11 O01T C8 62.1(5) . . ?
C11 O01T O3 107.7(6) . . ?
C11 O01T C023 83.0(6) . . ?
C11 O01T C18 35.9(5) . . ?
C023 O01T C8 144.9(6) . . ?
C023 O01T O3 167.3(6) . . ?
C023 O01T C18 118.9(8) . . ?
C18 O01T C8 26.3(5) . . ?
C18 O01T O3 72.0(7) . . ?
C022 O01U O01X 160.7(6) . . ?
C022 O01U C15 152.6(8) . . ?
C3 O01U O01X 81.8(7) . . ?
C3 O01U C022 117.2(8) . . ?
C3 O01U C15 35.6(6) . . ?
C15 O01U O01X 46.2(7) . . ?
C20 O01U O01X 117.5(7) . . ?
C20 O01U C022 81.4(8) . . ?
C20 O01U C3 35.8(6) . . ?
C20 O01U C15 71.3(7) . . ?
O01G O01W C13 46.5(5) . . ?
O01X O01W O01G 134.2(7) . . ?
O01X O01W C13 97.4(6) . . ?
O01X O01W C15 49.9(7) . . ?
O01X O01W C19 86.8(10) . . ?
C15 O01W O01G 93.6(6) . . ?
C15 O01W C13 48.9(7) . . ?
C19 O01W O01G 59.2(10) . . ?
C19 O01W C13 12.7(10) . . ?
C19 O01W C15 37.3(7) . . ?
O01U O01X C3 43.3(4) . . ?
O01U O01X C19 91.3(7) . . ?
O01W O01X O01U 134.6(7) . . ?
O01W O01X C3 94.0(6) . . ?
O01W O01X C19 46.9(7) . . ?
C15 O01X O01U 60.7(9) . . ?
C15 O01X O01W 77.5(11) . . ?
C15 O01X C3 17.5(8) . . ?
C15 O01X C19 31.0(10) . . ?
C19 O01X C3 48.2(7) . . ?
O00Y C7 H7A 109.5 . . ?
O00Y C7 H7B 109.5 . . ?
O00Y C7 H7C 109.5 . . ?
O00Y C7 C4 42.0(5) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C7 H7A 151.5 . . ?
C4 C7 H7B 86.5 . . ?
C4 C7 H7C 85.8 . . ?
O01G C020 H02D 109.5 . . ?
O01G C020 H02E 109.5 . . ?
O01G C020 H02F 109.5 . . ?
O01G C020 C17 44.0(5) . . ?
H02D C020 H02E 109.5 . . ?
H02D C020 H02F 109.5 . . ?
H02E C020 H02F 109.5 . . ?
C17 C020 H02D 89.3 . . ?
C17 C020 H02E 81.0 . . ?
C17 C020 H02F 152.8 . . ?
O00Y O021 C8 89.2(5) . . ?
O3 O021 O00Y 135.2(6) . . ?
O3 O021 C8 46.2(5) . . ?
C6 O021 O00Y 55.9(9) . . ?
C6 O021 C8 33.4(8) . . ?
C6 O021 O3 79.6(10) . . ?
O01U C022 H02G 109.5 . . ?
O01U C022 H02H 109.5 . . ?
O01U C022 H02I 109.5 . . ?
O01U C022 C20 42.4(5) . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C20 C022 H02G 85.3 . . ?
C20 C022 H02H 151.8 . . ?
C20 C022 H02I 86.5 . . ?
C11 C023 H02A 154.3 . . ?
C11 C023 H02B 87.1 . . ?
C11 C023 H02C 81.7 . . ?
O01T C023 C11 45.1(4) . . ?
O01T C023 H02A 109.5 . . ?
O01T C023 H02B 109.5 . . ?
O01T C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C2 C4 C7 137.9(12) . . ?
C2 C4 H4 140.6 . . ?
C2 C4 C6 102.1(11) . . ?
O00Y C4 C2 163.8(15) . . ?
O00Y C4 C7 58.0(6) . . ?
O00Y C4 H4 55.4 . . ?
O00Y C4 C6 61.9(8) . . ?
O00Y C4 C10 172.5(16) . . ?
C12 C4 C2 77.7(12) . . ?
C12 C4 O00Y 86.2(14) . . ?
C12 C4 C7 144.1(15) . . ?
C12 C4 H4 141.7 . . ?
C12 C4 C6 24.4(11) . . ?
C12 C4 C10 101.0(14) . . ?
C7 C4 H4 3.6 . . ?
C6 C4 C7 119.8(8) . . ?
C6 C4 H4 117.3 . . ?
C10 C4 C2 23.3(7) . . ?
C10 C4 C7 114.7(13) . . ?
C10 C4 H4 117.3 . . ?
C10 C4 C6 125.5(12) . . ?
C00K C5 C2 43.7(5) . . ?
C00K C5 C8 121.0(8) . . ?
C00K C5 H5 114.6 . . ?
C2 C5 H5 156.6 . . ?
C9 C5 C00K 100(2) . . ?
C9 C5 C2 143(2) . . ?
C9 C5 C8 136(2) . . ?
C9 C5 C11 89(2) . . ?
C9 C5 H5 21.0 . . ?
C9 C5 C18 127(2) . . ?
C8 C5 C2 78.0(6) . . ?
C8 C5 H5 124.4 . . ?
C11 C5 C00K 166.8(11) . . ?
C11 C5 C2 125.7(9) . . ?
C11 C5 C8 47.7(6) . . ?
C11 C5 H5 77.1 . . ?
C11 C5 C18 38.0(7) . . ?
C18 C5 C00K 130.9(10) . . ?
C18 C5 C2 87.7(8) . . ?
C18 C5 C8 9.8(7) . . ?
C18 C5 H5 114.6 . . ?
O00Y C6 O3 127.6(11) . . ?
O00Y C6 C4 46.5(7) . . ?
O00Y C6 C18 161.0(15) . . ?
C12 C6 O00Y 69.2(12) . . ?
C12 C6 C8 112.2(19) . . ?
C12 C6 O3 162.4(17) . . ?
C12 C6 O021 146.4(19) . . ?
C12 C6 C4 22.8(9) . . ?
C12 C6 C18 91.8(14) . . ?
C8 C6 O00Y 176.9(16) . . ?
C8 C6 O3 50.7(12) . . ?
C8 C6 O021 101.4(19) . . ?
C8 C6 C4 134.9(16) . . ?
C8 C6 C18 20.8(8) . . ?
O021 C6 O00Y 77.2(9) . . ?
O021 C6 O3 50.7(9) . . ?
O021 C6 C4 123.7(12) . . ?
O021 C6 C18 121.8(16) . . ?
C4 C6 O3 173.5(10) . . ?
C18 C6 O3 71.3(9) . . ?
C18 C6 C4 114.5(11) . . ?
C00K C10 H10 120.4 . . ?
C2 C10 C00K 37(3) . . ?
C2 C10 C12 54(4) . . ?
C2 C10 C4 82(4) . . ?
C2 C10 H10 157.4 . . ?
C12 C10 C00K 91.1(8) . . ?
C12 C10 H10 148.5 . . ?
C4 C10 C00K 119.3(14) . . ?
C4 C10 C12 28.2(8) . . ?
C4 C10 H10 120.4 . . ?
C9 C18 O3 164.7(9) . . ?
C12 C18 C9 108.5(7) . . ?
C12 C18 O3 85.6(8) . . ?
C8 C18 C9 164.7(19) . . ?
C8 C18 C12 58.0(14) . . ?
C8 C18 O3 27.7(14) . . ?
C8 C18 C11 146(2) . . ?
C8 C18 O01T 86.1(17) . . ?
C8 C18 C5 151(2) . . ?
C8 C18 C6 29.3(15) . . ?
C11 C18 C9 46.9(9) . . ?
C11 C18 C12 155.4(14) . . ?
C11 C18 O3 118.8(12) . . ?
C11 C18 O01T 60.7(10) . . ?
C11 C18 C5 62.4(11) . . ?
C11 C18 C6 175.4(16) . . ?
O01T C18 C9 107.5(10) . . ?
O01T C18 C12 143.9(11) . . ?
O01T C18 O3 58.4(5) . . ?
O01T C18 C6 114.9(13) . . ?
C5 C18 C9 15.8(7) . . ?
C5 C18 C12 93.0(9) . . ?
C5 C18 O3 176.9(11) . . ?
C5 C18 O01T 123.0(13) . . ?
C5 C18 C6 122.0(11) . . ?
C6 C18 C9 137.5(10) . . ?
C6 C18 C12 29.0(6) . . ?
C6 C18 O3 56.7(10) . . ?
C00N C14 H14 115.3 . . ?
C00N C14 C1 42.0(5) . . ?
C00N C14 C19 119.2(8) . . ?
C1 C14 H14 156.1 . . ?
C13 C14 C00N 129.3(9) . . ?
C13 C14 H14 115.3 . . ?
C13 C14 C1 87.7(8) . . ?
C13 C14 C19 11.2(8) . . ?
C17 C14 C00N 161.3(12) . . ?
C17 C14 H14 80.7 . . ?
C17 C14 C1 123.1(10) . . ?
C17 C14 C13 36.1(7) . . ?
C17 C14 C19 44.6(8) . . ?
C16 C14 C00N 106(3) . . ?
C16 C14 H14 18.7 . . ?
C16 C14 C1 147(3) . . ?
C16 C14 C13 123(3) . . ?
C16 C14 C17 87(3) . . ?
C16 C14 C19 130(3) . . ?
C19 C14 H14 125.2 . . ?
C19 C14 C1 78.4(8) . . ?
C00N C1 C14 44.4(5) . . ?
C00N C1 H1 117.6 . . ?
C00N C1 C3 124.7(9) . . ?
C14 C1 H1 159.9 . . ?
C3 C1 C14 81.0(8) . . ?
C3 C1 H1 117.6 . . ?
C20 C1 C00N 158.1(11) . . ?
C20 C1 C14 114.2(10) . . ?
C20 C1 H1 84.2 . . ?
C20 C1 C3 33.4(6) . . ?
C21 C1 C00N 121(4) . . ?
C21 C1 C14 164(4) . . ?
C21 C1 H1 4.5 . . ?
C21 C1 C3 114(4) . . ?
C21 C1 C20 81(3) . . ?
O01G C13 O01W 60.9(5) . . ?
O01G C13 C3 140.3(10) . . ?
O01G C13 C15 110.7(10) . . ?
O01G C13 C16 109.3(9) . . ?
C14 C13 O01G 125.2(11) . . ?
C14 C13 O01W 166.1(10) . . ?
C14 C13 C3 94.5(8) . . ?
C14 C13 C15 124.1(9) . . ?
C14 C13 C16 16.4(7) . . ?
C3 C13 O01W 80.8(8) . . ?
C15 C13 O01W 52.2(9) . . ?
C15 C13 C3 29.6(6) . . ?
C15 C13 C16 139.8(8) . . ?
C17 C13 O01G 60.0(12) . . ?
C17 C13 O01W 114.4(14) . . ?
C17 C13 C14 66.7(12) . . ?
C17 C13 C3 157.6(14) . . ?
C17 C13 C15 164.5(18) . . ?
C17 C13 C16 50.3(12) . . ?
C16 C13 O01W 159.6(8) . . ?
C16 C13 C3 110.4(7) . . ?
C19 C13 O01G 83(2) . . ?
C19 C13 O01W 22.4(18) . . ?
C19 C13 C14 148(2) . . ?
C19 C13 C3 59.1(18) . . ?
C19 C13 C15 32.1(19) . . ?
C19 C13 C17 133(3) . . ?
C19 C13 C16 156.4(17) . . ?
O01U C3 O01X 54.9(6) . . ?
O01U C3 C1 126.3(11) . . ?
O01U C3 C13 136.7(11) . . ?
O01U C3 C19 113.5(12) . . ?
O01U C3 C21 110.0(10) . . ?
C1 C3 O01X 176.9(10) . . ?
C1 C3 C13 96.7(8) . . ?
C1 C3 C19 120.2(10) . . ?
C1 C3 C21 16.3(7) . . ?
C13 C3 O01X 81.9(8) . . ?
C15 C3 O01U 79.7(16) . . ?
C15 C3 O01X 24.8(13) . . ?
C15 C3 C1 153.7(17) . . ?
C15 C3 C13 57.1(12) . . ?
C15 C3 C19 34.4(11) . . ?
C15 C3 C21 169.2(16) . . ?
C20 C3 O01U 61.1(12) . . ?
C20 C3 O01X 115.8(14) . . ?
C20 C3 C1 65.2(12) . . ?
C20 C3 C13 160.7(16) . . ?
C20 C3 C15 140(2) . . ?
C20 C3 C19 174.6(18) . . ?
C20 C3 C21 48.9(11) . . ?
C19 C3 O01X 58.9(9) . . ?
C19 C3 C13 24.6(5) . . ?
C19 C3 C21 136.4(10) . . ?
C21 C3 O01X 164.5(9) . . ?
C21 C3 C13 112.9(8) . . ?
O01U C15 O01W 122.9(10) . . ?
O01U C15 C13 157.9(13) . . ?
O01U C15 C20 46.0(6) . . ?
O01W C15 C20 163.9(10) . . ?
O01X C15 O01U 73.0(9) . . ?
O01X C15 O01W 52.6(8) . . ?
O01X C15 C13 129.0(15) . . ?
O01X C15 C20 119.0(13) . . ?
C13 C15 O01W 78.9(11) . . ?
C13 C15 C20 111.9(9) . . ?
C3 C15 O01U 64.6(14) . . ?
C3 C15 O01W 161.9(19) . . ?
C3 C15 O01X 138(2) . . ?
C3 C15 C13 93.4(14) . . ?
C3 C15 C20 18.9(11) . . ?
C3 C15 C19 114(2) . . ?
C19 C15 O01U 169.7(18) . . ?
C19 C15 O01W 55.3(17) . . ?
C19 C15 O01X 107(2) . . ?
C19 C15 C13 24.6(13) . . ?
C19 C15 C20 132.9(17) . . ?
O01G C17 C020 50.3(6) . . ?
O01G C17 H17 49.8 . . ?
O01G C17 C16 164.7(11) . . ?
O01G C17 C19 70.7(10) . . ?
C020 C17 H17 8.5 . . ?
C14 C17 O01G 159.0(12) . . ?
C14 C17 C020 139.3(11) . . ?
C14 C17 H17 143.4 . . ?
C14 C17 C16 25.3(5) . . ?
C14 C17 C19 96.6(11) . . ?
C13 C17 O01G 86.5(14) . . ?
C13 C17 C020 134.7(14) . . ?
C13 C17 C14 77.2(13) . . ?
C13 C17 H17 136.2 . . ?
C13 C17 C16 102.4(15) . . ?
C13 C17 C19 22.4(13) . . ?
C16 C17 C020 117.1(10) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C19 121.1(11) . . ?
C19 C17 C020 121.1(11) . . ?
C19 C17 H17 119.4 . . ?
O01U C20 C022 56.3(5) . . ?
O01U C20 C1 164.4(13) . . ?
O01U C20 C15 62.7(8) . . ?
O01U C20 H20 54.9 . . ?
O01U C20 C21 172.4(12) . . ?
C022 C20 H20 1.3 . . ?
C1 C20 C022 139.1(11) . . ?
C1 C20 C15 101.9(9) . . ?
C1 C20 H20 140.5 . . ?
C1 C20 C21 22.9(5) . . ?
C3 C20 O01U 83.1(14) . . ?
C3 C20 C022 139.4(15) . . ?
C3 C20 C1 81.4(14) . . ?
C3 C20 C15 20.8(13) . . ?
C3 C20 H20 138.0 . . ?
C3 C20 C21 104.2(14) . . ?
C15 C20 C022 118.9(8) . . ?
C15 C20 H20 117.6 . . ?
C21 C20 C022 116.3(10) . . ?
C21 C20 C15 124.8(9) . . ?
C21 C20 H20 117.6 . . ?
C00N C16 C13 94.5(6) . . ?
C00N C16 H16 119.3 . . ?
C14 C16 C00N 55(2) . . ?
C14 C16 C13 41(2) . . ?
C14 C16 C17 68(3) . . ?
C14 C16 H16 165.7 . . ?
C13 C16 H16 145.7 . . ?
C17 C16 C00N 121.3(9) . . ?
C17 C16 C13 27.3(6) . . ?
C17 C16 H16 119.3 . . ?
O01G C19 O01X 115.3(9) . . ?
O01G C19 C14 87.7(10) . . ?
O01W C19 O01G 76.1(10) . . ?
O01W C19 O01X 46.2(7) . . ?
O01W C19 C14 162.3(16) . . ?
O01W C19 C3 117.5(16) . . ?
O01W C19 C17 123.8(15) . . ?
O01X C19 C14 151.3(12) . . ?
C13 C19 O01G 68.7(19) . . ?
C13 C19 O01W 145(3) . . ?
C13 C19 O01X 156(2) . . ?
C13 C19 C14 20.7(13) . . ?
C13 C19 C3 96(2) . . ?
C13 C19 C15 123(3) . . ?
C13 C19 C17 24.7(15) . . ?
C3 C19 O01G 160.3(11) . . ?
C3 C19 O01X 72.9(11) . . ?
C3 C19 C14 80.0(8) . . ?
C15 C19 O01G 150.1(15) . . ?
C15 C19 O01W 87.4(19) . . ?
C15 C19 O01X 41.7(14) . . ?
C15 C19 C14 110.3(19) . . ?
C15 C19 C3 31.5(14) . . ?
C15 C19 C17 148(2) . . ?
C17 C19 O01G 50.2(8) . . ?
C17 C19 O01X 164.4(13) . . ?
C17 C19 C14 38.7(6) . . ?
C17 C19 C3 118.7(11) . . ?
C00N C21 C3 93.1(6) . . ?
C00N C21 H21 120.0 . . ?
C1 C21 C00N 43(3) . . ?
C1 C21 C3 50(3) . . ?
C1 C21 C20 76(4) . . ?
C1 C21 H21 163.4 . . ?
C3 C21 H21 146.8 . . ?
C20 C21 C00N 119.9(9) . . ?
C20 C21 C3 26.8(6) . . ?
C20 C21 H21 120.0 . . ?
C1F C1A H1A 120.0 . . ?
C1F C1A C1B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1F P002 118.6(5) . . ?
C1E C1F P002 121.4(5) . . ?
C1E C1F C1A 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1H C1G P001 120.5(9) . . ?
C1H C1G C1J 120.0 . . ?
C1J C1G P001 119.1(9) . . ?
C1G C1H H1H 120.0 . . ?
C1I C1H C1G 120.0 . . ?
C1I C1H H1H 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1K C1I C1H 120.0 . . ?
C1K C1I H1I 120.0 . . ?
C1I C1K H1K 120.0 . . ?
C1L C1K C1I 120.0 . . ?
C1L C1K H1K 120.0 . . ?
C1K C1L H1L 120.0 . . ?
C1K C1L C1J 120.0 . . ?
C1J C1L H1L 120.0 . . ?
C1G C1J H1J 120.0 . . ?
C1L C1J C1G 120.0 . . ?
C1L C1J H1J 120.0 . . ?

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 C009 C00A O005 45.2(4) . . . . ?
P001 C009 C00A N007 -135.8(2) . . . . ?
P001 C009 C00F C00B -84.6(3) . . . . ?
P001 C009 C00F C00K 148.39(19) . . . . ?
P001 C00G C00O C011 -168.5(3) . . . . ?
P001 C00G C00X C01D 168.9(3) . . . . ?
P001 C27 C30 C32 -179.1(8) . . . . ?
P001 C27 C28 C29 179.0(9) . . . . ?
P001 C1G C1H C1I 172.3(9) . . . . ?
P001 C1G C1J C1L -172.4(9) . . . . ?
P002 C00D C00H O006 -46.1(4) . . . . ?
P002 C00D C00H N008 135.8(2) . . . . ?
P002 C26 C0 C22 175.5(6) . . . . ?
P002 C26 C25 C24 -175.2(6) . . . . ?
P002 C00I C00L C00S 171.5(3) . . . . ?
P002 C00I C00U C012 -173.1(3) . . . . ?
P002 C1F C1E C1D 179.1(6) . . . . ?
O003 P002 C00D C00C 45.1(2) . . . . ?
O003 P002 C00D C00H -71.2(2) . . . . ?
O003 P002 C26 C0 17.8(5) . . . . ?
O003 P002 C26 C25 -166.9(4) . . . . ?
O003 P002 C00I C00L 172.4(2) . . . . ?
O003 P002 C00I C00U -14.4(3) . . . . ?
O003 P002 C1F C1A -11.8(5) . . . . ?
O003 P002 C1F C1E 169.1(4) . . . . ?
O004 P001 C009 C00A 67.6(2) . . . . ?
O004 P001 C009 C00F -47.2(2) . . . . ?
O004 P001 C00G C00O -179.5(3) . . . . ?
O004 P001 C00G C00X 10.0(3) . . . . ?
O004 P001 C27 C30 -19.6(6) . . . . ?
O004 P001 C27 C28 161.3(6) . . . . ?
O004 P001 C1G C1H 147.4(6) . . . . ?
O004 P001 C1G C1J -40.2(7) . . . . ?
N007 C00K C2 C12 128.6(8) . . . . ?
N007 C00K C2 C4 130(2) . . . . ?
N007 C00K C2 C5 120.4(7) . . . . ?
N007 C00K C2 C10 -52(5) . . . . ?
N007 C00K C9 C11 -130.7(6) . . . . ?
N007 C00K C9 C5 -121(2) . . . . ?
N007 C00K C9 C18 -130.0(4) . . . . ?
N007 C00K C5 C2 -118.5(6) . . . . ?
N007 C00K C5 C9 67(2) . . . . ?
N007 C00K C5 C8 -129.3(7) . . . . ?
N007 C00K C5 C11 -158(5) . . . . ?
N007 C00K C5 C18 -129.3(13) . . . . ?
N007 C00K C10 C2 131(5) . . . . ?
N007 C00K C10 C12 131.9(8) . . . . ?
N007 C00K C10 C4 132.2(18) . . . . ?
N008 C00N C14 C1 122.6(7) . . . . ?
N008 C00N C14 C13 132.1(12) . . . . ?
N008 C00N C14 C17 165(3) . . . . ?
N008 C00N C14 C16 -65(3) . . . . ?
N008 C00N C14 C19 138.0(7) . . . . ?
N008 C00N C1 C14 -119.9(7) . . . . ?
N008 C00N C1 C3 -131.3(11) . . . . ?
N008 C00N C1 C20 -135(3) . . . . ?
N008 C00N C1 C21 52(4) . . . . ?
N008 C00N C16 C14 121(3) . . . . ?
N008 C00N C16 C13 131.4(6) . . . . ?
N008 C00N C16 C17 136.7(10) . . . . ?
N008 C00N C21 C1 -133(4) . . . . ?
N008 C00N C21 C3 -135.2(6) . . . . ?
N008 C00N C21 C20 -135.9(12) . . . . ?
C009 P001 C00G C00O -54.5(3) . . . . ?
C009 P001 C00G C00X 135.0(3) . . . . ?
C009 P001 C27 C30 -142.3(4) . . . . ?
C009 P001 C27 C28 38.6(7) . . . . ?
C009 P001 C1G C1H 23.6(7) . . . . ?
C009 P001 C1G C1J -164.0(5) . . . . ?
C009 C00F C00K N007 -29.5(3) . . . . ?
C009 C00F C00K C2 -150.4(5) . . . . ?
C009 C00F C00K C9 81.2(4) . . . . ?
C009 C00F C00K C5 100.4(6) . . . . ?
C009 C00F C00K C10 -138.5(9) . . . . ?
C00A N007 C00K C00F 21.6(3) . . . . ?
C00A N007 C00K C2 141.2(5) . . . . ?
C00A N007 C00K C9 -90.9(4) . . . . ?
C00A N007 C00K C5 -111.9(6) . . . . ?
C00A N007 C00K C10 130.4(9) . . . . ?
C00A C009 C00F C00B 154.8(2) . . . . ?
C00A C009 C00F C00K 27.7(3) . . . . ?
C00B C00F C00K N007 -159.8(2) . . . . ?
C00B C00F C00K C2 79.3(5) . . . . ?
C00B C00F C00K C9 -49.1(4) . . . . ?
C00B C00F C00K C5 -29.9(7) . . . . ?
C00B C00F C00K C10 91.2(9) . . . . ?
C00B C00P C013 C019 -0.4(6) . . . . ?
C00B C00V C01E C019 -0.9(7) . . . . ?
C00C C00D C00H O006 -166.4(3) . . . . ?
C00C C00D C00H N008 15.5(3) . . . . ?
C00C C00J C015 C01I 177.4(4) . . . . ?
C00C C00J C017 C01Q -179.0(4) . . . . ?
C00C C00N C14 C1 -118.5(7) . . . . ?
C00C C00N C14 C13 -109.1(12) . . . . ?
C00C C00N C14 C17 -76(3) . . . . ?
C00C C00N C14 C16 54(3) . . . . ?
C00C C00N C14 C19 -103.2(7) . . . . ?
C00C C00N C1 C14 123.6(7) . . . . ?
C00C C00N C1 C3 112.2(12) . . . . ?
C00C C00N C1 C20 109(3) . . . . ?
C00C C00N C1 C21 -65(4) . . . . ?
C00C C00N C16 C14 -133(3) . . . . ?
C00C C00N C16 C13 -122.3(6) . . . . ?
C00C C00N C16 C17 -117.0(10) . . . . ?
C00C C00N C21 C1 120(4) . . . . ?
C00C C00N C21 C3 118.0(6) . . . . ?
C00C C00N C21 C20 117.3(12) . . . . ?
C00D P002 C26 C0 140.5(4) . . . . ?
C00D P002 C26 C25 -44.2(5) . . . . ?
C00D P002 C00I C00L 47.4(3) . . . . ?
C00D P002 C00I C00U -139.4(3) . . . . ?
C00D P002 C1F C1A 110.1(4) . . . . ?
C00D P002 C1F C1E -69.1(5) . . . . ?
C00D C00C C00J C015 41.6(4) . . . . ?
C00D C00C C00J C017 -139.3(3) . . . . ?
C00D C00C C00N N008 30.3(3) . . . . ?
C00D C00C C00N C14 -95.3(6) . . . . ?
C00D C00C C00N C1 156.6(6) . . . . ?
C00D C00C C00N C16 -79.0(5) . . . . ?
C00D C00C C00N C21 142.2(6) . . . . ?
C26 P002 C00D C00C -79.1(3) . . . . ?
C26 P002 C00D C00H 164.6(3) . . . . ?
C26 P002 C00I C00L -63.7(4) . . . . ?
C26 P002 C00I C00U 109.4(4) . . . . ?
C26 C0 C22 C23 0.0 . . . . ?
C0 C26 C25 C24 0.0 . . . . ?
C0 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C25 C26 C0 C22 0.0 . . . . ?
C00F C009 C00A O005 165.3(3) . . . . ?
C00F C009 C00A N007 -15.7(3) . . . . ?
C00F C00B C00P C013 -176.6(3) . . . . ?
C00F C00B C00V C01E 177.4(4) . . . . ?
C00F C00K C2 C12 -118.2(8) . . . . ?
C00F C00K C2 C4 -117(2) . . . . ?
C00F C00K C2 C5 -126.4(6) . . . . ?
C00F C00K C2 C10 61(5) . . . . ?
C00F C00K C9 C11 122.0(6) . . . . ?
C00F C00K C9 C5 132(2) . . . . ?
C00F C00K C9 C18 122.7(4) . . . . ?
C00F C00K C5 C2 118.4(6) . . . . ?
C00F C00K C5 C9 -57(2) . . . . ?
C00F C00K C5 C8 107.6(8) . . . . ?
C00F C00K C5 C11 79(5) . . . . ?
C00F C00K C5 C18 107.6(13) . . . . ?
C00F C00K C10 C2 -123(5) . . . . ?
C00F C00K C10 C12 -122.2(8) . . . . ?
C00F C00K C10 C4 -121.9(18) . . . . ?
C00G P001 C009 C00A -58.4(2) . . . . ?
C00G P001 C009 C00F -173.25(19) . . . . ?
C00G P001 C27 C30 103.3(5) . . . . ?
C00G P001 C27 C28 -75.8(6) . . . . ?
C00G P001 C1G C1H -92.5(6) . . . . ?
C00G P001 C1G C1J 79.9(6) . . . . ?
C00G C00O C011 C014 0.0(6) . . . . ?
C00G C00X C01D C014 -0.1(7) . . . . ?
C00H N008 C00N C00C -22.9(3) . . . . ?
C00H N008 C00N C14 105.9(5) . . . . ?
C00H N008 C00N C1 -145.7(7) . . . . ?
C00H N008 C00N C16 87.7(5) . . . . ?
C00H N008 C00N C21 -133.1(6) . . . . ?
C00I P002 C00D C00C 170.89(19) . . . . ?
C00I P002 C00D C00H 54.5(2) . . . . ?
C00I P002 C26 C0 -105.3(4) . . . . ?
C00I P002 C26 C25 70.0(5) . . . . ?
C00I P002 C1F C1A -134.1(4) . . . . ?
C00I P002 C1F C1E 46.8(5) . . . . ?
C00I C00L C00S C00Z 1.6(5) . . . . ?
C00I C00U C012 C00Z 1.1(6) . . . . ?
C00J C00C C00D P002 80.5(3) . . . . ?
C00J C00C C00D C00H -156.3(3) . . . . ?
C00J C00C C00N N008 161.1(3) . . . . ?
C00J C00C C00N C14 35.5(7) . . . . ?
C00J C00C C00N C1 -72.6(7) . . . . ?
C00J C00C C00N C16 51.7(6) . . . . ?
C00J C00C C00N C21 -87.0(7) . . . . ?
C00J C015 C01I C01J 2.0(7) . . . . ?
C00J C017 C01Q C01J 1.0(8) . . . . ?
C00K N007 C00A O005 174.9(3) . . . . ?
C00K N007 C00A C009 -4.1(3) . . . . ?
C00K C2 C12 O00Y 177.1(6) . . . . ?
C00K C2 C12 C8 -1.8(13) . . . . ?
C00K C2 C12 C4 179.1(15) . . . . ?
C00K C2 C12 C6 -5(4) . . . . ?
C00K C2 C12 C10 179(5) . . . . ?
C00K C2 C12 C18 -4.7(10) . . . . ?
C00K C2 C4 O00Y 5(7) . . . . ?
C00K C2 C4 C12 -2(3) . . . . ?
C00K C2 C4 C7 173.1(17) . . . . ?
C00K C2 C4 C6 -3(3) . . . . ?
C00K C2 C4 C10 178(6) . . . . ?
C00K C2 C10 C12 -179(5) . . . . ?
C00K C2 C10 C4 -179(3) . . . . ?
C00K C9 C11 C8 -2.2(10) . . . . ?
C00K C9 C11 C023 -177.0(5) . . . . ?
C00K C9 C11 C5 9.2(15) . . . . ?
C00K C9 C11 C18 1.6(12) . . . . ?
C00K C9 C5 C2 -6(2) . . . . ?
C00K C9 C5 C8 -160(3) . . . . ?
C00K C9 C5 C11 -170.7(15) . . . . ?
C00K C9 C5 C18 -165(3) . . . . ?
C00K C9 C18 C12 0.8(7) . . . . ?
C00K C9 C18 C8 -26(6) . . . . ?
C00K C9 C18 O3 -156(3) . . . . ?
C00K C9 C18 C11 -178.6(10) . . . . ?
C00K C9 C18 O01T -177.9(6) . . . . ?
C00K C9 C18 C5 13(3) . . . . ?
C00K C9 C18 C6 -0.5(14) . . . . ?
C00K C5 C18 C9 -160(4) . . . . ?
C00K C5 C18 C12 8.4(15) . . . . ?
C00K C5 C18 C8 0(4) . . . . ?
C00K C5 C18 C11 -169.6(16) . . . . ?
C00K C5 C18 O01T -172.4(10) . . . . ?
C00K C5 C18 C6 9(2) . . . . ?
C00L C00I C00U C012 0.2(5) . . . . ?
C00L C00S C00Z C012 -0.2(6) . . . . ?
C27 P001 C009 C00A -167.8(4) . . . . ?
C27 P001 C009 C00F 77.4(4) . . . . ?
C27 P001 C00G C00O 56.8(5) . . . . ?
C27 P001 C00G C00X -113.6(4) . . . . ?
C27 C30 C32 C31 0.0 . . . . ?
C30 C27 C28 C29 0.0 . . . . ?
C30 C32 C31 C29 0.0 . . . . ?
C32 C31 C29 C28 0.0 . . . . ?
C31 C29 C28 C27 0.0 . . . . ?
C28 C27 C30 C32 0.0 . . . . ?
C00N N008 C00H O006 -172.9(3) . . . . ?
C00N N008 C00H C00D 5.2(4) . . . . ?
C00N C00C C00D P002 -151.3(2) . . . . ?
C00N C00C C00D C00H -28.2(3) . . . . ?
C00N C00C C00J C015 -81.1(4) . . . . ?
C00N C00C C00J C017 98.1(4) . . . . ?
C00N C14 C13 O01G 177.0(9) . . . . ?
C00N C14 C13 O01W 65(5) . . . . ?
C00N C14 C13 C3 -4.6(15) . . . . ?
C00N C14 C13 C15 -5(2) . . . . ?
C00N C14 C13 C17 162.7(17) . . . . ?
C00N C14 C13 C16 160(5) . . . . ?
C00N C14 C13 C19 27(5) . . . . ?
C00N C14 C17 O01G -86(5) . . . . ?
C00N C14 C17 C020 167(2) . . . . ?
C00N C14 C17 C13 -46(4) . . . . ?
C00N C14 C17 C16 132(5) . . . . ?
C00N C14 C17 C19 -34(4) . . . . ?
C00N C14 C16 C13 -164(4) . . . . ?
C00N C14 C16 C17 -165.7(18) . . . . ?
C00N C1 C3 O01U -175.6(10) . . . . ?
C00N C1 C3 C13 9.7(14) . . . . ?
C00N C1 C3 C15 14(4) . . . . ?
C00N C1 C3 C20 -177.5(17) . . . . ?
C00N C1 C3 C19 1.8(18) . . . . ?
C00N C1 C3 C21 -177(5) . . . . ?
C00N C1 C20 O01U -1(7) . . . . ?
C00N C1 C20 C022 -170(3) . . . . ?
C00N C1 C20 C3 6(4) . . . . ?
C00N C1 C20 C15 8(4) . . . . ?
C00N C1 C20 C21 -174(6) . . . . ?
C00N C1 C21 C3 177(5) . . . . ?
C00N C1 C21 C20 177(3) . . . . ?
C00O C00G C00X C01D -1.7(6) . . . . ?
C00O C011 C014 C01D -1.9(6) . . . . ?
C00P C00B C00F C009 -43.4(4) . . . . ?
C00P C00B C00F C00K 78.9(4) . . . . ?
C00P C00B C00V C01E -0.2(6) . . . . ?
C00P C013 C019 C01E -0.7(7) . . . . ?
C00Q N007 C00A O005 10.1(5) . . . . ?
C00Q N007 C00A C009 -168.9(3) . . . . ?
C00Q N007 C00K C00F -173.1(3) . . . . ?
C00Q N007 C00K C2 -53.5(6) . . . . ?
C00Q N007 C00K C9 74.4(4) . . . . ?
C00Q N007 C00K C5 53.4(6) . . . . ?
C00Q N007 C00K C10 -64.3(9) . . . . ?
C00R N008 C00H O006 -7.0(5) . . . . ?
C00R N008 C00H C00D 171.2(3) . . . . ?
C00R N008 C00N C00C 170.9(3) . . . . ?
C00R N008 C00N C14 -60.3(6) . . . . ?
C00R N008 C00N C1 48.0(7) . . . . ?
C00R N008 C00N C16 -78.5(5) . . . . ?
C00R N008 C00N C21 60.7(6) . . . . ?
C00S C00Z C012 C00U -1.1(6) . . . . ?
C2 C00K C9 C11 -4.2(9) . . . . ?
C2 C00K C9 C5 6(2) . . . . ?
C2 C00K C9 C18 -3.4(7) . . . . ?
C2 C00K C5 C9 -175(2) . . . . ?
C2 C00K C5 C8 -10.8(10) . . . . ?
C2 C00K C5 C11 -40(5) . . . . ?
C2 C00K C5 C18 -10.8(15) . . . . ?
C2 C00K C10 C12 1(4) . . . . ?
C2 C00K C10 C4 1(4) . . . . ?
C2 C12 C8 O3 176.5(8) . . . . ?
C2 C12 C8 C11 -4.8(11) . . . . ?
C2 C12 C8 O01T -21(3) . . . . ?
C2 C12 C8 O021 -179.7(8) . . . . ?
C2 C12 C8 C5 -3.9(8) . . . . ?
C2 C12 C8 C6 -178(2) . . . . ?
C2 C12 C8 C18 -7.3(16) . . . . ?
C2 C12 C4 O00Y -178.1(11) . . . . ?
C2 C12 C4 C7 -174(3) . . . . ?
C2 C12 C4 C6 178(2) . . . . ?
C2 C12 C4 C10 0.0(16) . . . . ?
C2 C12 C6 O00Y -178(3) . . . . ?
C2 C12 C6 C8 5(5) . . . . ?
C2 C12 C6 O3 17(8) . . . . ?
C2 C12 C6 O021 -179(2) . . . . ?
C2 C12 C6 C4 -175(5) . . . . ?
C2 C12 C6 C18 1(4) . . . . ?
C2 C12 C10 C00K -1(3) . . . . ?
C2 C12 C10 C4 -180(5) . . . . ?
C2 C12 C18 C9 1.9(8) . . . . ?
C2 C12 C18 C8 173.8(14) . . . . ?
C2 C12 C18 O3 175.9(6) . . . . ?
C2 C12 C18 C11 3(3) . . . . ?
C2 C12 C18 O01T 179.7(13) . . . . ?
C2 C12 C18 C5 -1.4(10) . . . . ?
C2 C12 C18 C6 -179.8(15) . . . . ?
C2 C4 C6 O00Y 177.5(13) . . . . ?
C2 C4 C6 C12 2(2) . . . . ?
C2 C4 C6 C8 1(2) . . . . ?
C2 C4 C6 O021 178.9(14) . . . . ?
C2 C4 C6 C18 -3.2(16) . . . . ?
C2 C4 C10 C00K -1(2) . . . . ?
C2 C4 C10 C12 0(4) . . . . ?
C2 C5 C18 C9 -168(3) . . . . ?
C2 C5 C18 C12 0.9(6) . . . . ?
C2 C5 C18 C8 -8(4) . . . . ?
C2 C5 C18 C11 -177.0(10) . . . . ?
C2 C5 C18 O01T -179.9(9) . . . . ?
C2 C5 C18 C6 1.8(13) . . . . ?
C00U C00I C00L C00S -1.6(5) . . . . ?
C00V C00B C00F C009 139.2(3) . . . . ?
C00V C00B C00F C00K -98.6(3) . . . . ?
C00V C00B C00P C013 0.8(5) . . . . ?
C00X C00G C00O C011 1.8(5) . . . . ?
O00Y C12 C8 O3 -2.6(10) . . . . ?
O00Y C12 C8 C11 176.2(6) . . . . ?
O00Y C12 C8 O01T 160(3) . . . . ?
O00Y C12 C8 O021 1.3(7) . . . . ?
O00Y C12 C8 C5 177.1(6) . . . . ?
O00Y C12 C8 C6 3.0(17) . . . . ?
O00Y C12 C8 C18 173.7(13) . . . . ?
O00Y C12 C4 C2 178.1(11) . . . . ?
O00Y C12 C4 C7 4.0(19) . . . . ?
O00Y C12 C4 C6 -4(2) . . . . ?
O00Y C12 C4 C10 178.1(18) . . . . ?
O00Y C12 C6 C8 -177.1(17) . . . . ?
O00Y C12 C6 O3 -165(5) . . . . ?
O00Y C12 C6 O021 -1(3) . . . . ?
O00Y C12 C6 C4 4(2) . . . . ?
O00Y C12 C6 C18 178.7(10) . . . . ?
O00Y C12 C10 C00K 177.7(7) . . . . ?
O00Y C12 C10 C2 178(4) . . . . ?
O00Y C12 C10 C4 -1.7(16) . . . . ?
O00Y C12 C18 C9 179.9(6) . . . . ?
O00Y C12 C18 C8 -8.2(17) . . . . ?
O00Y C12 C18 O3 -6.1(9) . . . . ?
O00Y C12 C18 C11 -179(2) . . . . ?
O00Y C12 C18 O01T -2.2(18) . . . . ?
O00Y C12 C18 C5 176.7(8) . . . . ?
O00Y C12 C18 C6 -1.8(13) . . . . ?
O00Y C7 C4 C2 -176(2) . . . . ?
O00Y C7 C4 C12 -5(2) . . . . ?
O00Y C7 C4 C6 -0.8(9) . . . . ?
O00Y C7 C4 C10 -178.3(18) . . . . ?
O00Y O021 C6 C12 1(3) . . . . ?
O00Y O021 C6 C8 177.3(16) . . . . ?
O00Y O021 C6 O3 175.0(10) . . . . ?
O00Y O021 C6 C4 -1.0(11) . . . . ?
O00Y O021 C6 C18 -178.7(17) . . . . ?
O00Y C4 C6 C12 -175(3) . . . . ?
O00Y C4 C6 C8 -176(2) . . . . ?
O00Y C4 C6 O021 1.4(15) . . . . ?
O00Y C4 C6 C18 179.2(13) . . . . ?
O00Y C6 C18 C9 6(5) . . . . ?
O00Y C6 C18 C12 4(3) . . . . ?
O00Y C6 C18 C8 173(5) . . . . ?
O00Y C6 C18 O3 179(4) . . . . ?
O00Y C6 C18 O01T -177(3) . . . . ?
O00Y C6 C18 C5 2(5) . . . . ?
C011 C014 C01D C00X 1.9(7) . . . . ?
C013 C019 C01E C00V 1.3(8) . . . . ?
C015 C00J C017 C01Q 0.2(6) . . . . ?
C015 C01I C01J C01Q -0.8(8) . . . . ?
C9 C00K C2 C12 6.0(11) . . . . ?
C9 C00K C2 C4 7(3) . . . . ?
C9 C00K C2 C5 -2.1(8) . . . . ?
C9 C00K C2 C10 -175(5) . . . . ?
C9 C00K C5 C2 175(2) . . . . ?
C9 C00K C5 C8 164(3) . . . . ?
C9 C00K C5 C11 135(6) . . . . ?
C9 C00K C5 C18 164(3) . . . . ?
C9 C00K C10 C2 6(6) . . . . ?
C9 C00K C10 C12 6.5(16) . . . . ?
C9 C00K C10 C4 7(3) . . . . ?
C9 C11 C023 O01T 179.4(8) . . . . ?
C9 C11 C5 C00K -136(6) . . . . ?
C9 C11 C5 C2 -169(3) . . . . ?
C9 C11 C5 C8 -170.2(18) . . . . ?
C9 C11 C5 C18 -173(2) . . . . ?
C9 C11 C18 C12 -1(3) . . . . ?
C9 C11 C18 C8 -167(3) . . . . ?
C9 C11 C18 O3 -173.4(7) . . . . ?
C9 C11 C18 O01T -179.3(7) . . . . ?
C9 C11 C18 C5 3.5(10) . . . . ?
C9 C5 C18 C12 169(3) . . . . ?
C9 C5 C18 C8 160(4) . . . . ?
C9 C5 C18 C11 -9(3) . . . . ?
C9 C5 C18 O01T -12(3) . . . . ?
C9 C5 C18 C6 170(2) . . . . ?
C017 C00J C015 C01I -1.7(6) . . . . ?
C12 C2 C4 O00Y 7(4) . . . . ?
C12 C2 C4 C7 175(2) . . . . ?
C12 C2 C4 C6 -0.9(8) . . . . ?
C12 C2 C4 C10 -180(4) . . . . ?
C12 C2 C10 C00K 179(5) . . . . ?
C12 C2 C10 C4 0(2) . . . . ?
C12 O00Y C7 C4 1.8(8) . . . . ?
C12 O00Y O021 C8 1.1(6) . . . . ?
C12 O00Y O021 O3 6.6(15) . . . . ?
C12 O00Y O021 C6 -0.4(10) . . . . ?
C12 O00Y C4 C2 -7(4) . . . . ?
C12 O00Y C4 C7 -177.3(13) . . . . ?
C12 O00Y C4 C6 1.9(11) . . . . ?
C12 O00Y C6 O3 174(2) . . . . ?
C12 O00Y C6 O021 179.3(16) . . . . ?
C12 O00Y C6 C4 -1.9(11) . . . . ?
C12 O00Y C6 C18 -4(3) . . . . ?
C12 C8 O3 O01T 175.6(9) . . . . ?
C12 C8 O3 O021 5.2(11) . . . . ?
C12 C8 O3 C6 2.9(10) . . . . ?
C12 C8 O3 C18 175(3) . . . . ?
C12 C8 C11 C9 6.5(10) . . . . ?
C12 C8 C11 O01T -174.9(7) . . . . ?
C12 C8 C11 C023 -178.8(6) . . . . ?
C12 C8 C11 C5 1.4(10) . . . . ?
C12 C8 C11 C18 -8(3) . . . . ?
C12 C8 O01T O3 -165(3) . . . . ?
C12 C8 O01T C11 19(3) . . . . ?
C12 C8 O01T C023 26(3) . . . . ?
C12 C8 O01T C18 15(2) . . . . ?
C12 C8 O021 O00Y -1.0(5) . . . . ?
C12 C8 O021 O3 -175.6(9) . . . . ?
C12 C8 O021 C6 1.3(13) . . . . ?
C12 C8 C6 O3 -175.3(15) . . . . ?
C12 C8 C6 O021 -178(2) . . . . ?
C12 C8 C6 C4 0.4(10) . . . . ?
C12 C8 C6 C18 12(3) . . . . ?
C12 C8 C18 C9 30(7) . . . . ?
C12 C8 C18 O3 -175(2) . . . . ?
C12 C8 C18 C11 173(3) . . . . ?
C12 C8 C18 O01T -176.5(5) . . . . ?
C12 C8 C18 C5 10(4) . . . . ?
C12 C8 C18 C6 -6.4(16) . . . . ?
C12 C4 C6 O00Y 175(3) . . . . ?
C12 C4 C6 C8 -1(2) . . . . ?
C12 C4 C6 O021 177(3) . . . . ?
C12 C4 C6 C18 -5(2) . . . . ?
C12 C4 C10 C00K -1(2) . . . . ?
C12 C4 C10 C2 0(4) . . . . ?
C12 C6 C18 C9 2(2) . . . . ?
C12 C6 C18 C8 169(3) . . . . ?
C12 C6 C18 O3 174.9(15) . . . . ?
C12 C6 C18 O01T 179.7(11) . . . . ?
C12 C6 C18 C5 -1.8(18) . . . . ?
O01G O01W O01X O01U 68.3(15) . . . . ?
O01G O01W O01X C3 51.3(10) . . . . ?
O01G O01W O01X C15 45.2(10) . . . . ?
O01G O01W O01X C19 39.7(9) . . . . ?
O01G O01W C13 C14 120(4) . . . . ?
O01G O01W C13 C3 -169.0(7) . . . . ?
O01G O01W C13 C15 -160.8(9) . . . . ?
O01G O01W C13 C17 28.3(11) . . . . ?
O01G O01W C13 C16 66(2) . . . . ?
O01G O01W C13 C19 178(3) . . . . ?
O01G O01W C15 O01U -170.7(9) . . . . ?
O01G O01W C15 O01X -149.4(8) . . . . ?
O01G O01W C15 C13 13.8(7) . . . . ?
O01G O01W C15 C3 80(5) . . . . ?
O01G O01W C15 C20 147(4) . . . . ?
O01G O01W C15 C19 21.4(13) . . . . ?
O01G O01W C19 O01X -147.8(7) . . . . ?
O01G O01W C19 C14 25(3) . . . . ?
O01G O01W C19 C13 -2(3) . . . . ?
O01G O01W C19 C3 -164.7(12) . . . . ?
O01G O01W C19 C15 -154.9(14) . . . . ?
O01G O01W C19 C17 16.7(10) . . . . ?
O01G C020 C17 C14 153.6(17) . . . . ?
O01G C020 C17 C13 21.3(19) . . . . ?
O01G C020 C17 C16 169.4(12) . . . . ?
O01G C020 C17 C19 -1.3(9) . . . . ?
O01G C13 C3 O01U 1.7(19) . . . . ?
O01G C13 C3 O01X -1.7(12) . . . . ?
O01G C13 C3 C1 175.5(12) . . . . ?
O01G C13 C3 C15 -2.0(18) . . . . ?
O01G C13 C3 C20 156(5) . . . . ?
O01G C13 C3 C19 -21.0(12) . . . . ?
O01G C13 C3 C21 173.5(12) . . . . ?
O01G C13 C15 O01U 172(3) . . . . ?
O01G C13 C15 O01W -17.9(9) . . . . ?
O01G C13 C15 O01X -1(2) . . . . ?
O01G C13 C15 C3 178.6(13) . . . . ?
O01G C13 C15 C20 174.6(8) . . . . ?
O01G C13 C15 C19 -33(2) . . . . ?
O01G C13 C17 C020 -16.3(15) . . . . ?
O01G C13 C17 C14 -166.6(10) . . . . ?
O01G C13 C17 C16 -167.5(11) . . . . ?
O01G C13 C17 C19 44(3) . . . . ?
O01G C13 C16 C00N -178.5(7) . . . . ?
O01G C13 C16 C14 -166(3) . . . . ?
O01G C13 C16 C17 11.5(11) . . . . ?
O01G C13 C19 O01W 2(3) . . . . ?
O01G C13 C19 O01X 105(5) . . . . ?
O01G C13 C19 C14 -155(4) . . . . ?
O01G C13 C19 C3 166.7(8) . . . . ?
O01G C13 C19 C15 149(2) . . . . ?
O01G C13 C19 C17 -37(2) . . . . ?
O01G C17 C16 C00N -137(4) . . . . ?
O01G C17 C16 C14 -123(5) . . . . ?
O01G C17 C16 C13 -125(5) . . . . ?
O01G C17 C19 O01W -21.2(12) . . . . ?
O01G C17 C19 O01X 25(4) . . . . ?
O01G C17 C19 C14 162.7(10) . . . . ?
O01G C17 C19 C13 133(3) . . . . ?
O01G C17 C19 C3 160.1(11) . . . . ?
O01G C17 C19 C15 143(3) . . . . ?
C01I C01J C01Q C017 -0.7(9) . . . . ?
C8 C12 C4 C2 -176(7) . . . . ?
C8 C12 C4 O00Y 6(8) . . . . ?
C8 C12 C4 C7 10(9) . . . . ?
C8 C12 C4 C6 2(6) . . . . ?
C8 C12 C4 C10 -176(7) . . . . ?
C8 C12 C6 O00Y 177.1(17) . . . . ?
C8 C12 C6 O3 12(4) . . . . ?
C8 C12 C6 O021 176(4) . . . . ?
C8 C12 C6 C4 -179.3(19) . . . . ?
C8 C12 C6 C18 -4.2(11) . . . . ?
C8 C12 C10 C00K -2(2) . . . . ?
C8 C12 C10 C2 -1(5) . . . . ?
C8 C12 C10 C4 178.8(19) . . . . ?
C8 C12 C18 C9 -171.9(17) . . . . ?
C8 C12 C18 O3 2.1(11) . . . . ?
C8 C12 C18 C11 -171(4) . . . . ?
C8 C12 C18 O01T 6.0(9) . . . . ?
C8 C12 C18 C5 -175.1(18) . . . . ?
C8 C12 C18 C6 6.4(16) . . . . ?
C8 O3 O01T C11 3.4(7) . . . . ?
C8 O3 O01T C023 150(3) . . . . ?
C8 O3 O01T C18 -0.4(7) . . . . ?
C8 O3 O021 O00Y -7.7(15) . . . . ?
C8 O3 O021 C6 -1.8(10) . . . . ?
C8 O3 C6 O00Y -177(2) . . . . ?
C8 O3 C6 C12 -14(5) . . . . ?
C8 O3 C6 O021 177.1(16) . . . . ?
C8 O3 C6 C18 2.8(9) . . . . ?
C8 O3 C18 C9 154(5) . . . . ?
C8 O3 C18 C12 -4(2) . . . . ?
C8 O3 C18 C11 173(3) . . . . ?
C8 O3 C18 O01T 179(3) . . . . ?
C8 O3 C18 C6 -6(2) . . . . ?
C8 C11 O01T O3 -2.7(5) . . . . ?
C8 C11 O01T C023 -175.8(6) . . . . ?
C8 C11 O01T C18 3.3(9) . . . . ?
C8 C11 C023 O01T 4.6(7) . . . . ?
C8 C11 C5 C00K 34(5) . . . . ?
C8 C11 C5 C2 1.3(12) . . . . ?
C8 C11 C5 C9 170.2(18) . . . . ?
C8 C11 C5 C18 -2.4(9) . . . . ?
C8 C11 C18 C9 167(3) . . . . ?
C8 C11 C18 C12 166(6) . . . . ?
C8 C11 C18 O3 -6(3) . . . . ?
C8 C11 C18 O01T -12(3) . . . . ?
C8 C11 C18 C5 171(4) . . . . ?
C8 O01T C023 C11 -6.5(10) . . . . ?
C8 O01T C18 C9 172.8(17) . . . . ?
C8 O01T C18 C12 -5.1(8) . . . . ?
C8 O01T C18 O3 -0.6(12) . . . . ?
C8 O01T C18 C11 173.4(18) . . . . ?
C8 O01T C18 C5 176(2) . . . . ?
C8 O01T C18 C6 -5.3(10) . . . . ?
C8 O021 C6 O00Y -177.3(16) . . . . ?
C8 O021 C6 C12 -176(4) . . . . ?
C8 O021 C6 O3 -2.3(13) . . . . ?
C8 O021 C6 C4 -178(2) . . . . ?
C8 O021 C6 C18 4.0(8) . . . . ?
C8 C5 C18 C9 -160(4) . . . . ?
C8 C5 C18 C12 8(3) . . . . ?
C8 C5 C18 C11 -170(4) . . . . ?
C8 C5 C18 O01T -172(4) . . . . ?
C8 C5 C18 C6 9(3) . . . . ?
C8 C6 C18 C9 -166(3) . . . . ?
C8 C6 C18 C12 -169(3) . . . . ?
C8 C6 C18 O3 6(2) . . . . ?
C8 C6 C18 O01T 11(2) . . . . ?
C8 C6 C18 C5 -171(3) . . . . ?
O3 C8 C11 C9 -174.6(7) . . . . ?
O3 C8 C11 O01T 3.9(8) . . . . ?
O3 C8 C11 C023 0.0(11) . . . . ?
O3 C8 C11 C5 -179.8(9) . . . . ?
O3 C8 C11 C18 171(4) . . . . ?
O3 C8 O01T C11 -176.4(7) . . . . ?
O3 C8 O01T C023 -169.1(11) . . . . ?
O3 C8 O01T C18 179.2(16) . . . . ?
O3 C8 O021 O00Y 174.6(11) . . . . ?
O3 C8 O021 C6 176.9(17) . . . . ?
O3 C8 C6 C12 175.3(15) . . . . ?
O3 C8 C6 O021 -2.3(13) . . . . ?
O3 C8 C6 C4 175.7(18) . . . . ?
O3 C8 C6 C18 -173(2) . . . . ?
O3 C8 C18 C9 -154(5) . . . . ?
O3 C8 C18 C12 175(2) . . . . ?
O3 C8 C18 C11 -11(5) . . . . ?
O3 C8 C18 O01T -1(2) . . . . ?
O3 C8 C18 C5 -175(2) . . . . ?
O3 C8 C18 C6 169(4) . . . . ?
O3 O01T C023 C11 -148(3) . . . . ?
O3 O01T C18 C9 173.4(7) . . . . ?
O3 O01T C18 C12 -4.5(12) . . . . ?
O3 O01T C18 C8 0.6(12) . . . . ?
O3 O01T C18 C11 173.9(9) . . . . ?
O3 O01T C18 C5 176.8(12) . . . . ?
O3 O01T C18 C6 -4.7(9) . . . . ?
O3 O021 C6 O00Y -175.0(10) . . . . ?
O3 O021 C6 C12 -174(3) . . . . ?
O3 O021 C6 C8 2.3(13) . . . . ?
O3 O021 C6 C4 -176.0(15) . . . . ?
O3 O021 C6 C18 6.3(15) . . . . ?
O3 C6 C18 C9 -172.5(12) . . . . ?
O3 C6 C18 C12 -174.9(15) . . . . ?
O3 C6 C18 C8 -6(2) . . . . ?
O3 C6 C18 O01T 4.8(9) . . . . ?
O3 C6 C18 C5 -176.7(12) . . . . ?
C11 C9 C5 C00K 170.7(15) . . . . ?
C11 C9 C5 C2 165(4) . . . . ?
C11 C9 C5 C8 10.5(19) . . . . ?
C11 C9 C5 C18 5.7(16) . . . . ?
C11 C9 C18 C12 179.4(13) . . . . ?
C11 C9 C18 C8 153(7) . . . . ?
C11 C9 C18 O3 23(2) . . . . ?
C11 C9 C18 O01T 0.7(7) . . . . ?
C11 C9 C18 C5 -169(3) . . . . ?
C11 C9 C18 C6 178(2) . . . . ?
C11 C8 O3 O01T -3.1(6) . . . . ?
C11 C8 O3 O021 -173.6(9) . . . . ?
C11 C8 O3 C6 -175.8(14) . . . . ?
C11 C8 O3 C18 -4.2(18) . . . . ?
C11 C8 O01T O3 176.4(7) . . . . ?
C11 C8 O01T C023 7.3(11) . . . . ?
C11 C8 O01T C18 -4.4(12) . . . . ?
C11 C8 O021 O00Y -163(3) . . . . ?
C11 C8 O021 O3 22(3) . . . . ?
C11 C8 O021 C6 -161(3) . . . . ?
C11 C8 C6 C12 -12(3) . . . . ?
C11 C8 C6 O3 173(2) . . . . ?
C11 C8 C6 O021 170.6(17) . . . . ?
C11 C8 C6 C4 -11(4) . . . . ?
C11 C8 C6 C18 0.3(15) . . . . ?
C11 C8 C18 C9 -143(9) . . . . ?
C11 C8 C18 C12 -173(3) . . . . ?
C11 C8 C18 O3 11(5) . . . . ?
C11 C8 C18 O01T 10(3) . . . . ?
C11 C8 C18 C5 -163(6) . . . . ?
C11 C8 C18 C6 -179(2) . . . . ?
C11 O01T C18 C9 -0.6(6) . . . . ?
C11 O01T C18 C12 -178.4(19) . . . . ?
C11 O01T C18 C8 -173.4(18) . . . . ?
C11 O01T C18 O3 -173.9(9) . . . . ?
C11 O01T C18 C5 2.9(9) . . . . ?
C11 O01T C18 C6 -178.7(15) . . . . ?
C11 C5 C18 C9 9(3) . . . . ?
C11 C5 C18 C12 178.0(11) . . . . ?
C11 C5 C18 C8 170(4) . . . . ?
C11 C5 C18 O01T -2.8(9) . . . . ?
C11 C5 C18 C6 178.8(16) . . . . ?
O01T C8 O3 O021 -170.5(8) . . . . ?
O01T C8 O3 C6 -172.7(11) . . . . ?
O01T C8 O3 C18 -1(2) . . . . ?
O01T C8 C11 C9 -178.5(8) . . . . ?
O01T C8 C11 C023 -3.8(6) . . . . ?
O01T C8 C11 C5 176.4(8) . . . . ?
O01T C8 C11 C18 167(4) . . . . ?
O01T C8 O021 O00Y -175.4(6) . . . . ?
O01T C8 O021 O3 10.0(9) . . . . ?
O01T C8 O021 C6 -173.2(15) . . . . ?
O01T C8 C6 C12 -164(3) . . . . ?
O01T C8 C6 O3 21(3) . . . . ?
O01T C8 C6 O021 19(4) . . . . ?
O01T C8 C6 C4 -163(2) . . . . ?
O01T C8 C6 C18 -152(5) . . . . ?
O01T C8 C18 C9 -153(7) . . . . ?
O01T C8 C18 C12 176.5(5) . . . . ?
O01T C8 C18 O3 1(2) . . . . ?
O01T C8 C18 C11 -10(3) . . . . ?
O01T C8 C18 C5 -174(4) . . . . ?
O01T C8 C18 C6 170.1(18) . . . . ?
O01T O3 O021 O00Y -25(3) . . . . ?
O01T O3 O021 C8 -17.4(14) . . . . ?
O01T O3 O021 C6 -19(2) . . . . ?
O01T O3 C6 O00Y 176.6(11) . . . . ?
O01T O3 C6 C12 -21(5) . . . . ?
O01T O3 C6 C8 -6.8(10) . . . . ?
O01T O3 C6 O021 170.3(11) . . . . ?
O01T O3 C6 C18 -4.0(8) . . . . ?
O01T O3 C18 C9 -25(3) . . . . ?
O01T O3 C18 C12 177.3(7) . . . . ?
O01T O3 C18 C8 -179(3) . . . . ?
O01T O3 C18 C11 -6.0(9) . . . . ?
O01T O3 C18 C6 174.9(10) . . . . ?
O01T C11 C5 C00K 46(7) . . . . ?
O01T C11 C5 C2 13(4) . . . . ?
O01T C11 C5 C9 -178(2) . . . . ?
O01T C11 C5 C8 12(3) . . . . ?
O01T C11 C5 C18 9(3) . . . . ?
O01T C11 C18 C9 179.3(7) . . . . ?
O01T C11 C18 C12 178(3) . . . . ?
O01T C11 C18 C8 12(3) . . . . ?
O01T C11 C18 O3 5.9(9) . . . . ?
O01T C11 C18 C5 -177.3(8) . . . . ?
O01U O01X C3 C13 177.1(8) . . . . ?
O01U O01X C3 C15 178(3) . . . . ?
O01U O01X C3 C20 5.3(13) . . . . ?
O01U O01X C3 C19 -173.6(9) . . . . ?
O01U O01X C3 C21 14(3) . . . . ?
O01U O01X C15 O01W -161.3(8) . . . . ?
O01U O01X C15 C13 177.3(18) . . . . ?
O01U O01X C15 C3 -2(2) . . . . ?
O01U O01X C15 C20 2.2(9) . . . . ?
O01U O01X C15 C19 -169.3(18) . . . . ?
O01U O01X C19 O01G 165.1(8) . . . . ?
O01U O01X C19 O01W -160.0(10) . . . . ?
O01U O01X C19 C14 25(2) . . . . ?
O01U O01X C19 C13 71(6) . . . . ?
O01U O01X C19 C3 4.3(6) . . . . ?
O01U O01X C19 C15 9.4(16) . . . . ?
O01U O01X C19 C17 144(4) . . . . ?
O01U C022 C20 C1 176.6(18) . . . . ?
O01U C022 C20 C3 3(2) . . . . ?
O01U C022 C20 C15 -2.1(8) . . . . ?
O01U C022 C20 C21 178.2(13) . . . . ?
O01U C3 C15 O01W 119(5) . . . . ?
O01U C3 C15 O01X 2(3) . . . . ?
O01U C3 C15 C13 -177.4(9) . . . . ?
O01U C3 C15 C20 -9(3) . . . . ?
O01U C3 C15 C19 169(2) . . . . ?
O01U C3 C20 C022 -2.4(17) . . . . ?
O01U C3 C20 C1 -178.3(10) . . . . ?
O01U C3 C20 C15 10(3) . . . . ?
O01U C3 C20 C21 -178.0(13) . . . . ?
O01U C3 C19 O01G -124(3) . . . . ?
O01U C3 C19 O01W 7.0(14) . . . . ?
O01U C3 C19 O01X -5.7(8) . . . . ?
O01U C3 C19 C14 -175.9(9) . . . . ?
O01U C3 C19 C13 -163.2(14) . . . . ?
O01U C3 C19 C15 -12(2) . . . . ?
O01U C3 C19 C17 -174.3(10) . . . . ?
O01U C3 C21 C00N -176.8(7) . . . . ?
O01U C3 C21 C1 -179(4) . . . . ?
O01U C3 C21 C20 1.8(12) . . . . ?
O01U C15 C20 C022 1.9(7) . . . . ?
O01U C15 C20 C1 -177.2(12) . . . . ?
O01U C15 C20 C3 -169(4) . . . . ?
O01U C15 C20 C21 -178.3(15) . . . . ?
O01U C15 C19 O01G -139(9) . . . . ?
O01U C15 C19 O01W -83(12) . . . . ?
O01U C15 C19 O01X -91(13) . . . . ?
O01U C15 C19 C14 97(12) . . . . ?
O01U C15 C19 C13 115(12) . . . . ?
O01U C15 C19 C3 80(11) . . . . ?
O01U C15 C19 C17 110(12) . . . . ?
O01W O01G C020 C17 119.5(19) . . . . ?
O01W O01G C13 C14 -165.2(12) . . . . ?
O01W O01G C13 C3 17.2(11) . . . . ?
O01W O01G C13 C15 16.1(8) . . . . ?
O01W O01G C13 C17 -150.1(13) . . . . ?
O01W O01G C13 C16 -160.3(8) . . . . ?
O01W O01G C13 C19 -0.8(13) . . . . ?
O01W O01G C17 C020 -165.9(7) . . . . ?
O01W O01G C17 C14 68(3) . . . . ?
O01W O01G C17 C13 29.1(13) . . . . ?
O01W O01G C17 C16 156(4) . . . . ?
O01W O01G C17 C19 12.9(7) . . . . ?
O01W O01G C19 O01X 25.2(6) . . . . ?
O01W O01G C19 C14 -172.7(9) . . . . ?
O01W O01G C19 C13 178.9(18) . . . . ?
O01W O01G C19 C3 136(3) . . . . ?
O01W O01G C19 C15 58(4) . . . . ?
O01W O01G C19 C17 -161.9(10) . . . . ?
O01W O01X C3 O01U 162.3(9) . . . . ?
O01W O01X C3 C13 -20.6(7) . . . . ?
O01W O01X C3 C15 -20(3) . . . . ?
O01W O01X C3 C20 167.6(16) . . . . ?
O01W O01X C3 C19 -11.4(8) . . . . ?
O01W O01X C3 C21 176(3) . . . . ?
O01W O01X C15 O01U 161.3(8) . . . . ?
O01W O01X C15 C13 -21.4(16) . . . . ?
O01W O01X C15 C3 160(3) . . . . ?
O01W O01X C15 C20 163.5(12) . . . . ?
O01W O01X C15 C19 -7.9(16) . . . . ?
O01W O01X C19 O01G -34.9(9) . . . . ?
O01W O01X C19 C14 -175(2) . . . . ?
O01W O01X C19 C13 -129(6) . . . . ?
O01W O01X C19 C3 164.4(11) . . . . ?
O01W O01X C19 C15 169(2) . . . . ?
O01W O01X C19 C17 -56(4) . . . . ?
O01W C13 C3 O01U 16.9(11) . . . . ?
O01W C13 C3 O01X 13.5(5) . . . . ?
O01W C13 C3 C1 -169.3(8) . . . . ?
O01W C13 C3 C15 13.1(14) . . . . ?
O01W C13 C3 C20 171(5) . . . . ?
O01W C13 C3 C19 -5.8(13) . . . . ?
O01W C13 C3 C21 -171.3(9) . . . . ?
O01W C13 C15 O01U -170(3) . . . . ?
O01W C13 C15 O01X 17.2(13) . . . . ?
O01W C13 C15 C3 -163.5(16) . . . . ?
O01W C13 C15 C20 -167.5(12) . . . . ?
O01W C13 C15 C19 -15(2) . . . . ?
O01W C13 C17 O01G -28.5(10) . . . . ?
O01W C13 C17 C020 -45(2) . . . . ?
O01W C13 C17 C14 164.9(11) . . . . ?
O01W C13 C17 C16 164.0(8) . . . . ?
O01W C13 C17 C19 15(2) . . . . ?
O01W C13 C16 C00N 124(2) . . . . ?
O01W C13 C16 C14 137(4) . . . . ?
O01W C13 C16 C17 -46(2) . . . . ?
O01W C13 C19 O01G -2(3) . . . . ?
O01W C13 C19 O01X 103(6) . . . . ?
O01W C13 C19 C14 -157(2) . . . . ?
O01W C13 C19 C3 165(4) . . . . ?
O01W C13 C19 C15 147(4) . . . . ?
O01W C13 C19 C17 -39(5) . . . . ?
O01W C15 C20 O01U 51(4) . . . . ?
O01W C15 C20 C022 53(4) . . . . ?
O01W C15 C20 C1 -126(4) . . . . ?
O01W C15 C20 C3 -118(6) . . . . ?
O01W C15 C20 C21 -127(4) . . . . ?
O01W C15 C19 O01G -56(4) . . . . ?
O01W C15 C19 O01X -7.6(15) . . . . ?
O01W C15 C19 C14 -179.9(15) . . . . ?
O01W C15 C19 C13 -162(3) . . . . ?
O01W C15 C19 C3 163.2(17) . . . . ?
O01W C15 C19 C17 -167(4) . . . . ?
O01X O01U C022 C20 169(2) . . . . ?
O01X O01U C3 C1 -176.5(12) . . . . ?
O01X O01U C3 C13 -4.2(11) . . . . ?
O01X O01U C3 C15 -1.0(13) . . . . ?
O01X O01U C3 C20 -174.6(13) . . . . ?
O01X O01U C3 C19 5.9(9) . . . . ?
O01X O01U C3 C21 -176.1(9) . . . . ?
O01X O01U C15 O01W 17.6(8) . . . . ?
O01X O01U C15 C13 -174(4) . . . . ?
O01X O01U C15 C3 178.7(17) . . . . ?
O01X O01U C15 C20 -177.4(11) . . . . ?
O01X O01U C15 C19 94(13) . . . . ?
O01X O01U C20 C022 -175.8(8) . . . . ?
O01X O01U C20 C1 13(4) . . . . ?
O01X O01U C20 C3 6.1(15) . . . . ?
O01X O01U C20 C15 2.1(9) . . . . ?
O01X O01W C13 O01G 147.9(8) . . . . ?
O01X O01W C13 C14 -92(4) . . . . ?
O01X O01W C13 C3 -21.0(7) . . . . ?
O01X O01W C13 C15 -12.9(9) . . . . ?
O01X O01W C13 C17 176.2(13) . . . . ?
O01X O01W C13 C16 -146(2) . . . . ?
O01X O01W C13 C19 -34(3) . . . . ?
O01X O01W C15 O01U -21.4(9) . . . . ?
O01X O01W C15 C13 163.2(11) . . . . ?
O01X O01W C15 C3 -131(5) . . . . ?
O01X O01W C15 C20 -63(4) . . . . ?
O01X O01W C15 C19 170.8(17) . . . . ?
O01X O01W C19 O01G 147.8(7) . . . . ?
O01X O01W C19 C14 173(4) . . . . ?
O01X O01W C19 C13 146(3) . . . . ?
O01X O01W C19 C3 -16.9(11) . . . . ?
O01X O01W C19 C15 -7.0(13) . . . . ?
O01X O01W C19 C17 164.5(13) . . . . ?
O01X C3 C15 O01U -2(3) . . . . ?
O01X C3 C15 O01W 117(6) . . . . ?
O01X C3 C15 C13 -179(3) . . . . ?
O01X C3 C15 C20 -11(5) . . . . ?
O01X C3 C15 C19 167(4) . . . . ?
O01X C3 C20 O01U -4.9(12) . . . . ?
O01X C3 C20 C022 -7(3) . . . . ?
O01X C3 C20 C1 176.8(11) . . . . ?
O01X C3 C20 C15 5(2) . . . . ?
O01X C3 C20 C21 177.0(9) . . . . ?
O01X C3 C19 O01G -118(3) . . . . ?
O01X C3 C19 O01W 12.7(8) . . . . ?
O01X C3 C19 C14 -170.3(8) . . . . ?
O01X C3 C19 C13 -157.5(17) . . . . ?
O01X C3 C19 C15 -6(2) . . . . ?
O01X C3 C19 C17 -168.6(13) . . . . ?
O01X C3 C21 C00N 171(3) . . . . ?
O01X C3 C21 C1 169(4) . . . . ?
O01X C3 C21 C20 -10(3) . . . . ?
O01X C15 C20 O01U -2.9(11) . . . . ?
O01X C15 C20 C022 -0.9(16) . . . . ?
O01X C15 C20 C1 180.0(13) . . . . ?
O01X C15 C20 C3 -172(4) . . . . ?
O01X C15 C20 C21 178.8(14) . . . . ?
O01X C15 C19 O01G -48(5) . . . . ?
O01X C15 C19 O01W 7.6(15) . . . . ?
O01X C15 C19 C14 -172.2(9) . . . . ?
O01X C15 C19 C13 -154(2) . . . . ?
O01X C15 C19 C3 171(3) . . . . ?
O01X C15 C19 C17 -159(3) . . . . ?
C7 O00Y C12 C2 -0.7(10) . . . . ?
C7 O00Y C12 C8 178.2(6) . . . . ?
C7 O00Y C12 C4 -3.0(14) . . . . ?
C7 O00Y C12 C6 -179.9(12) . . . . ?
C7 O00Y C12 C10 -1.4(11) . . . . ?
C7 O00Y C12 C18 -178.3(7) . . . . ?
C7 O00Y O021 C8 -177.7(17) . . . . ?
C7 O00Y O021 O3 -172.2(13) . . . . ?
C7 O00Y O021 C6 -179.2(19) . . . . ?
C7 O00Y C4 C2 170(5) . . . . ?
C7 O00Y C4 C12 177.3(13) . . . . ?
C7 O00Y C4 C6 179.2(8) . . . . ?
C7 O00Y C6 C12 0(2) . . . . ?
C7 O00Y C6 O3 174.6(9) . . . . ?
C7 O00Y C6 O021 179.5(13) . . . . ?
C7 O00Y C6 C4 -1.7(18) . . . . ?
C7 O00Y C6 C18 -4(5) . . . . ?
C7 C4 C6 O00Y 0.8(8) . . . . ?
C7 C4 C6 C12 -175(3) . . . . ?
C7 C4 C6 C8 -175.4(16) . . . . ?
C7 C4 C6 O021 2(2) . . . . ?
C7 C4 C6 C18 -180.0(9) . . . . ?
C7 C4 C10 C00K 175.5(12) . . . . ?
C7 C4 C10 C2 176(3) . . . . ?
C7 C4 C10 C12 176(2) . . . . ?
C020 O01G O01W O01X 179(100) . . . . ?
C020 O01G O01W C13 -133.8(19) . . . . ?
C020 O01G O01W C15 -148.2(18) . . . . ?
C020 O01G O01W C19 -133.2(19) . . . . ?
C020 O01G C13 O01W 167.1(7) . . . . ?
C020 O01G C13 C14 1.9(15) . . . . ?
C020 O01G C13 C3 -175.7(11) . . . . ?
C020 O01G C13 C15 -176.8(9) . . . . ?
C020 O01G C13 C17 17.0(14) . . . . ?
C020 O01G C13 C16 6.8(11) . . . . ?
C020 O01G C13 C19 166.3(14) . . . . ?
C020 O01G C17 C14 -126(3) . . . . ?
C020 O01G C17 C13 -165.0(13) . . . . ?
C020 O01G C17 C16 -38(4) . . . . ?
C020 O01G C17 C19 178.8(8) . . . . ?
C020 O01G C19 O01W 159.8(11) . . . . ?
C020 O01G C19 O01X -175.0(10) . . . . ?
C020 O01G C19 C14 -12.8(14) . . . . ?
C020 O01G C19 C13 -21(2) . . . . ?
C020 O01G C19 C3 -64(4) . . . . ?
C020 O01G C19 C15 -142(4) . . . . ?
C020 O01G C19 C17 -2.1(14) . . . . ?
C020 C17 C16 C00N -169.0(8) . . . . ?
C020 C17 C16 C14 -155(2) . . . . ?
C020 C17 C16 C13 -157.4(18) . . . . ?
C020 C17 C19 O01G 1.1(7) . . . . ?
C020 C17 C19 O01W -20.1(17) . . . . ?
C020 C17 C19 O01X 26(5) . . . . ?
C020 C17 C19 C14 163.8(14) . . . . ?
C020 C17 C19 C13 134(3) . . . . ?
C020 C17 C19 C3 161.2(9) . . . . ?
C020 C17 C19 C15 144(3) . . . . ?
O021 O00Y C12 C2 179.7(9) . . . . ?
O021 O00Y C12 C8 -1.3(7) . . . . ?
O021 O00Y C12 C4 177.4(14) . . . . ?
O021 O00Y C12 C6 0.5(12) . . . . ?
O021 O00Y C12 C10 179.0(11) . . . . ?
O021 O00Y C12 C18 2.1(9) . . . . ?
O021 O00Y C7 C4 -180(100) . . . . ?
O021 O00Y C4 C2 -10(5) . . . . ?
O021 O00Y C4 C12 -2.9(16) . . . . ?
O021 O00Y C4 C7 179.8(8) . . . . ?
O021 O00Y C4 C6 -1.0(11) . . . . ?
O021 O00Y C6 C12 -179.3(16) . . . . ?
O021 O00Y C6 O3 -4.9(10) . . . . ?
O021 O00Y C6 C4 178.8(13) . . . . ?
O021 O00Y C6 C18 177(4) . . . . ?
O021 C8 O3 O01T 170.5(8) . . . . ?
O021 C8 O3 C6 -2.2(12) . . . . ?
O021 C8 O3 C18 169(2) . . . . ?
O021 C8 C11 C9 167(3) . . . . ?
O021 C8 C11 O01T -15(3) . . . . ?
O021 C8 C11 C023 -18(3) . . . . ?
O021 C8 C11 C5 162(3) . . . . ?
O021 C8 C11 C18 153(5) . . . . ?
O021 C8 O01T O3 -7.8(7) . . . . ?
O021 C8 O01T C11 175.8(9) . . . . ?
O021 C8 O01T C023 -176.9(10) . . . . ?
O021 C8 O01T C18 171.5(17) . . . . ?
O021 C8 C6 C12 178(2) . . . . ?
O021 C8 C6 O3 2.3(13) . . . . ?
O021 C8 C6 C4 178(3) . . . . ?
O021 C8 C6 C18 -170(2) . . . . ?
O021 O3 O01T C8 19.3(16) . . . . ?
O021 O3 O01T C11 22.7(18) . . . . ?
O021 O3 O01T C023 170(3) . . . . ?
O021 O3 O01T C18 18.9(17) . . . . ?
O021 O3 C6 O00Y 6.2(12) . . . . ?
O021 O3 C6 C12 168(5) . . . . ?
O021 O3 C6 C8 -177.1(16) . . . . ?
O021 O3 C6 C18 -174.3(13) . . . . ?
O021 O3 C18 C9 165(3) . . . . ?
O021 O3 C18 C12 6.9(9) . . . . ?
O021 O3 C18 C8 11(2) . . . . ?
O021 O3 C18 C11 -176.5(13) . . . . ?
O021 O3 C18 O01T -170.4(9) . . . . ?
O021 O3 C18 C6 4.4(10) . . . . ?
O021 C6 C18 C9 -177.7(12) . . . . ?
O021 C6 C18 C12 180(2) . . . . ?
O021 C6 C18 C8 -11(2) . . . . ?
O021 C6 C18 O3 -5.2(12) . . . . ?
O021 C6 C18 O01T -0.3(19) . . . . ?
O021 C6 C18 C5 178.1(14) . . . . ?
C022 O01U O01X O01W 163.8(16) . . . . ?
C022 O01U O01X C3 -171(2) . . . . ?
C022 O01U O01X C15 -170(2) . . . . ?
C022 O01U O01X C19 -175.7(19) . . . . ?
C022 O01U C3 O01X 176.7(8) . . . . ?
C022 O01U C3 C1 0.1(15) . . . . ?
C022 O01U C3 C13 172.5(9) . . . . ?
C022 O01U C3 C15 175.7(12) . . . . ?
C022 O01U C3 C20 2.1(15) . . . . ?
C022 O01U C3 C19 -177.4(8) . . . . ?
C022 O01U C3 C21 0.5(11) . . . . ?
C022 O01U C15 O01W -169.4(12) . . . . ?
C022 O01U C15 O01X 173.0(14) . . . . ?
C022 O01U C15 C13 -1(4) . . . . ?
C022 O01U C15 C3 -8(2) . . . . ?
C022 O01U C15 C20 -4.4(16) . . . . ?
C022 O01U C15 C19 -93(13) . . . . ?
C022 O01U C20 C1 -172(4) . . . . ?
C022 O01U C20 C3 -178.1(13) . . . . ?
C022 O01U C20 C15 178.0(8) . . . . ?
C022 C20 C21 C00N -175.3(9) . . . . ?
C022 C20 C21 C1 -177(3) . . . . ?
C022 C20 C21 C3 -177(2) . . . . ?
C023 C11 O01T C8 175.8(6) . . . . ?
C023 C11 O01T O3 173.1(7) . . . . ?
C023 C11 O01T C18 179.1(9) . . . . ?
C023 C11 C5 C00K -145(4) . . . . ?
C023 C11 C5 C2 -178.4(8) . . . . ?
C023 C11 C5 C9 -9(3) . . . . ?
C023 C11 C5 C8 -179.7(16) . . . . ?
C023 C11 C5 C18 177.9(16) . . . . ?
C023 C11 C18 C9 178.3(15) . . . . ?
C023 C11 C18 C12 176.8(18) . . . . ?
C023 C11 C18 C8 11(4) . . . . ?
C023 C11 C18 O3 4.9(18) . . . . ?
C023 C11 C18 O01T -1.0(11) . . . . ?
C023 C11 C18 C5 -178.3(13) . . . . ?
C023 O01T C18 C9 0.4(10) . . . . ?
C023 O01T C18 C12 -177.4(11) . . . . ?
C023 O01T C18 C8 -172.4(12) . . . . ?
C023 O01T C18 O3 -172.9(7) . . . . ?
C023 O01T C18 C11 1.0(11) . . . . ?
C023 O01T C18 C5 3.9(14) . . . . ?
C023 O01T C18 C6 -177.7(9) . . . . ?
C4 C2 C12 O00Y -2.1(11) . . . . ?
C4 C2 C12 C8 179.1(15) . . . . ?
C4 C2 C12 C6 176(4) . . . . ?
C4 C2 C12 C10 0(4) . . . . ?
C4 C2 C12 C18 176.2(14) . . . . ?
C4 C2 C10 C00K 179(3) . . . . ?
C4 C2 C10 C12 0(2) . . . . ?
C4 O00Y C12 C2 2.3(12) . . . . ?
C4 O00Y C12 C8 -178.8(15) . . . . ?
C4 O00Y C12 C6 -176.9(18) . . . . ?
C4 O00Y C12 C10 1.6(15) . . . . ?
C4 O00Y C12 C18 -175.3(17) . . . . ?
C4 O00Y O021 C8 2.8(11) . . . . ?
C4 O00Y O021 O3 8.3(19) . . . . ?
C4 O00Y O021 C6 1.3(14) . . . . ?
C4 O00Y C6 C12 1.9(11) . . . . ?
C4 O00Y C6 O3 176.3(16) . . . . ?
C4 O00Y C6 O021 -178.8(13) . . . . ?
C4 O00Y C6 C18 -2(4) . . . . ?
C4 C12 C8 O3 -8(7) . . . . ?
C4 C12 C8 C11 171(7) . . . . ?
C4 C12 C8 O01T 155(7) . . . . ?
C4 C12 C8 O021 -4(7) . . . . ?
C4 C12 C8 C5 172(7) . . . . ?
C4 C12 C8 C6 -3(7) . . . . ?
C4 C12 C8 C18 168(7) . . . . ?
C4 C12 C6 O00Y -4(2) . . . . ?
C4 C12 C6 C8 179.3(19) . . . . ?
C4 C12 C6 O3 -169(4) . . . . ?
C4 C12 C6 O021 -5(4) . . . . ?
C4 C12 C6 C18 175.1(19) . . . . ?
C4 C12 C10 C00K 179(2) . . . . ?
C4 C12 C10 C2 180(5) . . . . ?
C4 C12 C18 C9 18(6) . . . . ?
C4 C12 C18 C8 -170(6) . . . . ?
C4 C12 C18 O3 -168(6) . . . . ?
C4 C12 C18 C11 20(8) . . . . ?
C4 C12 C18 O01T -164(6) . . . . ?
C4 C12 C18 C5 15(6) . . . . ?
C4 C12 C18 C6 -163(7) . . . . ?
C4 C6 C18 C9 4(2) . . . . ?
C4 C6 C18 C12 2.1(8) . . . . ?
C4 C6 C18 C8 171(3) . . . . ?
C4 C6 C18 O3 177.0(14) . . . . ?
C4 C6 C18 O01T -178.2(10) . . . . ?
C4 C6 C18 C5 0.3(19) . . . . ?
C5 C00K C2 C12 8.1(10) . . . . ?
C5 C00K C2 C4 9(3) . . . . ?
C5 C00K C2 C10 -173(5) . . . . ?
C5 C00K C9 C11 -9.7(16) . . . . ?
C5 C00K C9 C18 -9.0(18) . . . . ?
C5 C00K C10 C2 7(6) . . . . ?
C5 C00K C10 C12 8.2(13) . . . . ?
C5 C00K C10 C4 8(2) . . . . ?
C5 C2 C12 O00Y -177.3(7) . . . . ?
C5 C2 C12 C8 3.8(8) . . . . ?
C5 C2 C12 C4 -175.3(13) . . . . ?
C5 C2 C12 C6 0(4) . . . . ?
C5 C2 C12 C10 -175(4) . . . . ?
C5 C2 C12 C18 0.9(6) . . . . ?
C5 C2 C4 O00Y 12(5) . . . . ?
C5 C2 C4 C12 5.1(14) . . . . ?
C5 C2 C4 C7 179.9(12) . . . . ?
C5 C2 C4 C6 4.2(13) . . . . ?
C5 C2 C4 C10 -175(4) . . . . ?
C5 C9 C11 C8 -11(2) . . . . ?
C5 C9 C11 C023 173.8(18) . . . . ?
C5 C9 C11 C18 -8(2) . . . . ?
C5 C9 C18 C12 -12(3) . . . . ?
C5 C9 C18 C8 -39(7) . . . . ?
C5 C9 C18 O3 -169(4) . . . . ?
C5 C9 C18 C11 169(3) . . . . ?
C5 C9 C18 O01T 169(3) . . . . ?
C5 C9 C18 C6 -13(3) . . . . ?
C5 C8 O3 O01T -3.5(18) . . . . ?
C5 C8 O3 O021 -174.0(18) . . . . ?
C5 C8 O3 C6 -176(2) . . . . ?
C5 C8 O3 C18 -4.5(17) . . . . ?
C5 C8 C11 C9 5.1(9) . . . . ?
C5 C8 C11 O01T -176.4(8) . . . . ?
C5 C8 C11 C023 179.8(10) . . . . ?
C5 C8 C11 C18 -9(3) . . . . ?
C5 C8 O01T O3 178.6(7) . . . . ?
C5 C8 O01T C11 2.2(5) . . . . ?
C5 C8 O01T C023 9.5(12) . . . . ?
C5 C8 O01T C18 -2.1(12) . . . . ?
C5 C8 O021 O00Y -11(2) . . . . ?
C5 C8 O021 O3 174.1(18) . . . . ?
C5 C8 O021 C6 -9(2) . . . . ?
C5 C8 C6 C12 -6(2) . . . . ?
C5 C8 C6 O3 178.4(10) . . . . ?
C5 C8 C6 O021 176.1(10) . . . . ?
C5 C8 C6 C4 -6(2) . . . . ?
C5 C8 C6 C18 5.8(18) . . . . ?
C5 C8 C18 C9 20(4) . . . . ?
C5 C8 C18 C12 -10(4) . . . . ?
C5 C8 C18 O3 175(2) . . . . ?
C5 C8 C18 C11 163(6) . . . . ?
C5 C8 C18 O01T 174(4) . . . . ?
C5 C8 C18 C6 -16(5) . . . . ?
C5 C11 O01T C8 -12(3) . . . . ?
C5 C11 O01T O3 -15(3) . . . . ?
C5 C11 O01T C023 172(3) . . . . ?
C5 C11 O01T C18 -9(3) . . . . ?
C5 C11 C023 O01T -175.8(15) . . . . ?
C5 C11 C18 C9 -3.5(10) . . . . ?
C5 C11 C18 C12 -5(3) . . . . ?
C5 C11 C18 C8 -171(4) . . . . ?
C5 C11 C18 O3 -176.8(11) . . . . ?
C5 C11 C18 O01T 177.3(8) . . . . ?
C6 O00Y C12 C2 179.2(15) . . . . ?
C6 O00Y C12 C8 -1.9(11) . . . . ?
C6 O00Y C12 C4 176.9(18) . . . . ?
C6 O00Y C12 C10 178.5(16) . . . . ?
C6 O00Y C12 C18 1.6(12) . . . . ?
C6 O00Y C7 C4 1.6(17) . . . . ?
C6 O00Y O021 C8 1.5(9) . . . . ?
C6 O00Y O021 O3 7.1(13) . . . . ?
C6 O00Y C4 C2 -9(4) . . . . ?
C6 O00Y C4 C12 -1.9(11) . . . . ?
C6 O00Y C4 C7 -179.2(8) . . . . ?
C6 C12 C8 O3 -5.6(18) . . . . ?
C6 C12 C8 C11 173(2) . . . . ?
C6 C12 C8 O01T 157(3) . . . . ?
C6 C12 C8 O021 -1.7(18) . . . . ?
C6 C12 C8 C5 174.0(19) . . . . ?
C6 C12 C8 C18 171(2) . . . . ?
C6 C12 C4 C2 -178(2) . . . . ?
C6 C12 C4 O00Y 4(2) . . . . ?
C6 C12 C4 C7 8(4) . . . . ?
C6 C12 C4 C10 -178(2) . . . . ?
C6 C12 C18 C9 -178.3(14) . . . . ?
C6 C12 C18 C8 -6.4(16) . . . . ?
C6 C12 C18 O3 -4.3(12) . . . . ?
C6 C12 C18 C11 -177(3) . . . . ?
C6 C12 C18 O01T -0.4(17) . . . . ?
C6 C12 C18 C5 178.5(16) . . . . ?
C6 C8 O3 O01T 172.7(11) . . . . ?
C6 C8 O3 O021 2.2(12) . . . . ?
C6 C8 O3 C18 172(3) . . . . ?
C6 C8 C11 C9 13(3) . . . . ?
C6 C8 C11 O01T -168(2) . . . . ?
C6 C8 C11 C023 -172(2) . . . . ?
C6 C8 C11 C5 8(3) . . . . ?
C6 C8 C11 C18 -1(3) . . . . ?
C6 C8 O01T O3 -23(4) . . . . ?
C6 C8 O01T C11 161(4) . . . . ?
C6 C8 O01T C023 168(3) . . . . ?
C6 C8 O01T C18 157(4) . . . . ?
C6 C8 O021 O00Y -2.3(13) . . . . ?
C6 C8 O021 O3 -176.9(17) . . . . ?
C6 C8 C18 C9 37(7) . . . . ?
C6 C8 C18 C12 6.4(16) . . . . ?
C6 C8 C18 O3 -169(4) . . . . ?
C6 C8 C18 C11 179(2) . . . . ?
C6 C8 C18 O01T -170.1(18) . . . . ?
C6 C8 C18 C5 16(5) . . . . ?
C6 O3 O01T C8 4.5(7) . . . . ?
C6 O3 O01T C11 7.9(8) . . . . ?
C6 O3 O01T C023 155(3) . . . . ?
C6 O3 O01T C18 4.1(8) . . . . ?
C6 O3 O021 O00Y -5.9(11) . . . . ?
C6 O3 O021 C8 1.8(10) . . . . ?
C6 O3 C18 C9 160(3) . . . . ?
C6 O3 C18 C12 2.5(7) . . . . ?
C6 O3 C18 C8 6(2) . . . . ?
C6 O3 C18 C11 179.1(16) . . . . ?
C6 O3 C18 O01T -174.9(10) . . . . ?
C6 C4 C10 C00K -2(3) . . . . ?
C6 C4 C10 C2 -1(5) . . . . ?
C6 C4 C10 C12 -1.1(10) . . . . ?
C10 C00K C2 C12 -179(6) . . . . ?
C10 C00K C2 C4 -178(7) . . . . ?
C10 C00K C2 C5 173(5) . . . . ?
C10 C00K C9 C11 -5.6(13) . . . . ?
C10 C00K C9 C5 4(2) . . . . ?
C10 C00K C9 C18 -4.9(12) . . . . ?
C10 C00K C5 C2 -1.7(13) . . . . ?
C10 C00K C5 C9 -176.6(19) . . . . ?
C10 C00K C5 C8 -12.5(13) . . . . ?
C10 C00K C5 C11 -42(5) . . . . ?
C10 C00K C5 C18 -12.5(18) . . . . ?
C10 C2 C12 O00Y -2(4) . . . . ?
C10 C2 C12 C8 179(4) . . . . ?
C10 C2 C12 C4 0(4) . . . . ?
C10 C2 C12 C6 176(4) . . . . ?
C10 C2 C12 C18 176(4) . . . . ?
C10 C2 C4 O00Y -173(5) . . . . ?
C10 C2 C4 C12 180(4) . . . . ?
C10 C2 C4 C7 -5(4) . . . . ?
C10 C2 C4 C6 179(4) . . . . ?
C10 C12 C8 O3 176.9(15) . . . . ?
C10 C12 C8 C11 -4.3(18) . . . . ?
C10 C12 C8 O01T -20(4) . . . . ?
C10 C12 C8 O021 -179.2(16) . . . . ?
C10 C12 C8 C5 -3.4(16) . . . . ?
C10 C12 C8 C6 -177(2) . . . . ?
C10 C12 C8 C18 -7(2) . . . . ?
C10 C12 C4 C2 0.0(16) . . . . ?
C10 C12 C4 O00Y -178.1(18) . . . . ?
C10 C12 C4 C7 -174(3) . . . . ?
C10 C12 C4 C6 178(2) . . . . ?
C10 C12 C18 C9 3.2(13) . . . . ?
C10 C12 C18 C8 175.1(16) . . . . ?
C10 C12 C18 O3 177.2(11) . . . . ?
C10 C12 C18 C11 4(3) . . . . ?
C10 C12 C18 O01T -178.9(15) . . . . ?
C10 C12 C18 C5 0.0(14) . . . . ?
C10 C12 C18 C6 -178.5(17) . . . . ?
C10 C4 C6 O00Y 178(2) . . . . ?
C10 C4 C6 C12 3(2) . . . . ?
C10 C4 C6 C8 2(3) . . . . ?
C10 C4 C6 O021 179.4(19) . . . . ?
C10 C4 C6 C18 -3(2) . . . . ?
C18 C9 C11 C8 -3.8(9) . . . . ?
C18 C9 C11 C023 -178.6(12) . . . . ?
C18 C9 C11 C5 8(2) . . . . ?
C18 C9 C5 C00K 165(3) . . . . ?
C18 C9 C5 C2 159(5) . . . . ?
C18 C9 C5 C8 4.8(9) . . . . ?
C18 C9 C5 C11 -5.7(16) . . . . ?
C18 C12 C8 O3 -176.3(19) . . . . ?
C18 C12 C8 C11 2.5(10) . . . . ?
C18 C12 C8 O01T -14(2) . . . . ?
C18 C12 C8 O021 -172.4(16) . . . . ?
C18 C12 C8 C5 3.4(13) . . . . ?
C18 C12 C8 C6 -171(2) . . . . ?
C18 C12 C4 C2 -18(6) . . . . ?
C18 C12 C4 O00Y 164(6) . . . . ?
C18 C12 C4 C7 168(4) . . . . ?
C18 C12 C4 C6 160(8) . . . . ?
C18 C12 C4 C10 -18(7) . . . . ?
C18 C12 C6 O00Y -178.7(10) . . . . ?
C18 C12 C6 C8 4.2(11) . . . . ?
C18 C12 C6 O3 16(4) . . . . ?
C18 C12 C6 O021 -180(4) . . . . ?
C18 C12 C6 C4 -175.1(19) . . . . ?
C18 C12 C10 C00K -4.8(14) . . . . ?
C18 C12 C10 C2 -4(4) . . . . ?
C18 C12 C10 C4 175.8(17) . . . . ?
C18 C8 O3 O01T 1(2) . . . . ?
C18 C8 O3 O021 -169(2) . . . . ?
C18 C8 O3 C6 -172(3) . . . . ?
C18 C8 C11 C9 14(4) . . . . ?
C18 C8 C11 O01T -167(4) . . . . ?
C18 C8 C11 C023 -171(3) . . . . ?
C18 C8 C11 C5 9(3) . . . . ?
C18 C8 O01T O3 -179.2(16) . . . . ?
C18 C8 O01T C11 4.4(12) . . . . ?
C18 C8 O01T C023 11.7(19) . . . . ?
C18 C8 C6 C12 -12(3) . . . . ?
C18 C8 C6 O3 173(2) . . . . ?
C18 C8 C6 O021 170(2) . . . . ?
C18 C8 C6 C4 -12(3) . . . . ?
C18 O3 O01T C8 0.4(7) . . . . ?
C18 O3 O01T C11 3.7(6) . . . . ?
C18 O3 O01T C023 151(3) . . . . ?
C18 O3 O021 O00Y -10.5(16) . . . . ?
C18 O3 O021 C8 -2.8(6) . . . . ?
C18 O3 O021 C6 -4.6(11) . . . . ?
C18 O3 C6 O00Y -179.5(17) . . . . ?
C18 O3 C6 C12 -17(5) . . . . ?
C18 O3 C6 C8 -2.8(9) . . . . ?
C18 O3 C6 O021 174.3(13) . . . . ?
C18 C11 O01T C8 -3.3(9) . . . . ?
C18 C11 O01T O3 -6.0(9) . . . . ?
C18 C11 O01T C023 -179.1(9) . . . . ?
C18 C11 C023 O01T 1.3(13) . . . . ?
C18 C11 C5 C00K 37(5) . . . . ?
C18 C11 C5 C2 3.7(13) . . . . ?
C18 C11 C5 C9 173(2) . . . . ?
C18 C11 C5 C8 2.4(9) . . . . ?
C18 O01T C023 C11 -0.6(6) . . . . ?
C14 C00N C1 C3 -11.4(14) . . . . ?
C14 C00N C1 C20 -15(4) . . . . ?
C14 C00N C1 C21 172(4) . . . . ?
C14 C00N C16 C13 10(2) . . . . ?
C14 C00N C16 C17 16(2) . . . . ?
C14 C00N C21 C1 -9(4) . . . . ?
C14 C00N C21 C3 -10.8(11) . . . . ?
C14 C00N C21 C20 -11.5(16) . . . . ?
C14 C1 C3 O01U 176.4(10) . . . . ?
C14 C1 C3 C13 1.6(7) . . . . ?
C14 C1 C3 C15 6(4) . . . . ?
C14 C1 C3 C20 174.5(14) . . . . ?
C14 C1 C3 C19 -6.2(11) . . . . ?
C14 C1 C3 C21 175(4) . . . . ?
C14 C1 C20 O01U -12(5) . . . . ?
C14 C1 C20 C022 178.1(11) . . . . ?
C14 C1 C20 C3 -6.0(16) . . . . ?
C14 C1 C20 C15 -3.1(13) . . . . ?
C14 C1 C20 C21 175(4) . . . . ?
C14 C1 C21 C00N 21(11) . . . . ?
C14 C1 C21 C3 -162(15) . . . . ?
C14 C1 C21 C20 -161(14) . . . . ?
C14 C13 C3 O01U -176.3(11) . . . . ?
C14 C13 C3 O01X -179.7(9) . . . . ?
C14 C13 C3 C1 -2.5(11) . . . . ?
C14 C13 C3 C15 180.0(17) . . . . ?
C14 C13 C3 C20 -22(5) . . . . ?
C14 C13 C3 C19 161(2) . . . . ?
C14 C13 C3 C21 -4.5(12) . . . . ?
C14 C13 C15 O01U -6(4) . . . . ?
C14 C13 C15 O01W 163.5(12) . . . . ?
C14 C13 C15 O01X -179.4(14) . . . . ?
C14 C13 C15 C3 0(2) . . . . ?
C14 C13 C15 C20 -4.0(17) . . . . ?
C14 C13 C15 C19 148(3) . . . . ?
C14 C13 C17 O01G 166.6(10) . . . . ?
C14 C13 C17 C020 150.3(19) . . . . ?
C14 C13 C17 C16 -0.9(12) . . . . ?
C14 C13 C17 C19 -150(3) . . . . ?
C14 C13 C16 C00N -13(3) . . . . ?
C14 C13 C16 C17 177(4) . . . . ?
C14 C13 C19 O01G 155(4) . . . . ?
C14 C13 C19 O01W 157(2) . . . . ?
C14 C13 C19 O01X -100(5) . . . . ?
C14 C13 C19 C3 -38(4) . . . . ?
C14 C13 C19 C15 -55(5) . . . . ?
C14 C13 C19 C17 118(5) . . . . ?
C14 C17 C16 C00N -13.7(18) . . . . ?
C14 C17 C16 C13 -2(3) . . . . ?
C14 C17 C19 O01G -162.7(10) . . . . ?
C14 C17 C19 O01W 176.1(12) . . . . ?
C14 C17 C19 O01X -138(4) . . . . ?
C14 C17 C19 C13 -30(3) . . . . ?
C14 C17 C19 C3 -2.6(14) . . . . ?
C14 C17 C19 C15 -20(3) . . . . ?
C1 C00N C14 C13 9.5(15) . . . . ?
C1 C00N C14 C17 42(3) . . . . ?
C1 C00N C14 C16 172(3) . . . . ?
C1 C00N C14 C19 15.3(11) . . . . ?
C1 C00N C16 C14 -8(3) . . . . ?
C1 C00N C16 C13 1.9(10) . . . . ?
C1 C00N C16 C17 7.2(14) . . . . ?
C1 C00N C21 C3 -2(4) . . . . ?
C1 C00N C21 C20 -3(3) . . . . ?
C1 C14 C13 O01G -176.7(10) . . . . ?
C1 C14 C13 O01W 71(4) . . . . ?
C1 C14 C13 C3 1.7(7) . . . . ?
C1 C14 C13 C15 1.7(14) . . . . ?
C1 C14 C13 C17 169.0(13) . . . . ?
C1 C14 C13 C16 167(4) . . . . ?
C1 C14 C13 C19 34(4) . . . . ?
C1 C14 C17 O01G -53(4) . . . . ?
C1 C14 C17 C020 -160.5(11) . . . . ?
C1 C14 C17 C13 -13.1(16) . . . . ?
C1 C14 C17 C16 165(3) . . . . ?
C1 C14 C17 C19 -1.9(14) . . . . ?
C1 C14 C16 C00N 9(4) . . . . ?
C1 C14 C16 C13 -155(7) . . . . ?
C1 C14 C16 C17 -156(5) . . . . ?
C1 C3 C15 O01U 172(4) . . . . ?
C1 C3 C15 O01W -69(6) . . . . ?
C1 C3 C15 O01X 174(2) . . . . ?
C1 C3 C15 C13 -5(4) . . . . ?
C1 C3 C15 C20 163(6) . . . . ?
C1 C3 C15 C19 -19(5) . . . . ?
C1 C3 C20 O01U 178.3(10) . . . . ?
C1 C3 C20 C022 176(2) . . . . ?
C1 C3 C20 C15 -172(3) . . . . ?
C1 C3 C20 C21 0.2(14) . . . . ?
C1 C3 C19 O01G 59(4) . . . . ?
C1 C3 C19 O01W -170.7(11) . . . . ?
C1 C3 C19 O01X 176.6(11) . . . . ?
C1 C3 C19 C14 6.4(11) . . . . ?
C1 C3 C19 C13 19.1(19) . . . . ?
C1 C3 C19 C15 170(3) . . . . ?
C1 C3 C19 C17 8.0(17) . . . . ?
C1 C3 C21 C00N 2(3) . . . . ?
C1 C3 C21 C20 -179(5) . . . . ?
C1 C20 C21 C00N 2(2) . . . . ?
C1 C20 C21 C3 1(4) . . . . ?
C13 O01G O01W O01X -47.3(10) . . . . ?
C13 O01G O01W C15 -14.4(7) . . . . ?
C13 O01G O01W C19 0.5(9) . . . . ?
C13 O01G C020 C17 -9.3(8) . . . . ?
C13 O01G C17 C020 165.0(13) . . . . ?
C13 O01G C17 C14 39(3) . . . . ?
C13 O01G C17 C16 127(5) . . . . ?
C13 O01G C17 C19 -16.2(12) . . . . ?
C13 O01G C19 O01W -178.9(18) . . . . ?
C13 O01G C19 O01X -154(2) . . . . ?
C13 O01G C19 C14 8.5(12) . . . . ?
C13 O01G C19 C3 -43(3) . . . . ?
C13 O01G C19 C15 -120(5) . . . . ?
C13 O01G C19 C17 19.2(13) . . . . ?
C13 O01W O01X O01U 35.8(13) . . . . ?
C13 O01W O01X C3 18.7(7) . . . . ?
C13 O01W O01X C15 12.7(8) . . . . ?
C13 O01W O01X C19 7.1(8) . . . . ?
C13 O01W C15 O01U 175.4(14) . . . . ?
C13 O01W C15 O01X -163.2(11) . . . . ?
C13 O01W C15 C3 66(5) . . . . ?
C13 O01W C15 C20 133(4) . . . . ?
C13 O01W C15 C19 7.6(12) . . . . ?
C13 O01W C19 O01G 2(3) . . . . ?
C13 O01W C19 O01X -146(3) . . . . ?
C13 O01W C19 C14 27(3) . . . . ?
C13 O01W C19 C3 -163(4) . . . . ?
C13 O01W C19 C15 -153(4) . . . . ?
C13 O01W C19 C17 18(3) . . . . ?
C13 C14 C17 O01G -40(3) . . . . ?
C13 C14 C17 C020 -147(2) . . . . ?
C13 C14 C17 C16 178(3) . . . . ?
C13 C14 C17 C19 11.2(11) . . . . ?
C13 C14 C16 C00N 164(4) . . . . ?
C13 C14 C16 C17 -1(2) . . . . ?
C13 C3 C15 O01U 177.4(9) . . . . ?
C13 C3 C15 O01W -64(5) . . . . ?
C13 C3 C15 O01X 179(3) . . . . ?
C13 C3 C15 C20 169(3) . . . . ?
C13 C3 C15 C19 -13.8(15) . . . . ?
C13 C3 C20 O01U -160(5) . . . . ?
C13 C3 C20 C022 -162(3) . . . . ?
C13 C3 C20 C1 22(5) . . . . ?
C13 C3 C20 C15 -150(7) . . . . ?
C13 C3 C20 C21 22(5) . . . . ?
C13 C3 C19 O01G 40(3) . . . . ?
C13 C3 C19 O01W 170(2) . . . . ?
C13 C3 C19 O01X 157.5(17) . . . . ?
C13 C3 C19 C14 -12.7(13) . . . . ?
C13 C3 C19 C15 151(3) . . . . ?
C13 C3 C19 C17 -11.1(10) . . . . ?
C13 C3 C21 C00N 9.2(10) . . . . ?
C13 C3 C21 C1 7(4) . . . . ?
C13 C3 C21 C20 -172.2(18) . . . . ?
C13 C15 C20 O01U -178.8(12) . . . . ?
C13 C15 C20 C022 -176.8(9) . . . . ?
C13 C15 C20 C1 4.1(14) . . . . ?
C13 C15 C20 C3 12(3) . . . . ?
C13 C15 C20 C21 2.9(17) . . . . ?
C13 C15 C19 O01G 106(5) . . . . ?
C13 C15 C19 O01W 162(3) . . . . ?
C13 C15 C19 O01X 154(2) . . . . ?
C13 C15 C19 C14 -18.1(17) . . . . ?
C13 C15 C19 C3 -35(3) . . . . ?
C13 C15 C19 C17 -4.9(16) . . . . ?
C13 C17 C16 C00N -11.6(17) . . . . ?
C13 C17 C16 C14 2(3) . . . . ?
C13 C17 C19 O01G -133(3) . . . . ?
C13 C17 C19 O01W -154(3) . . . . ?
C13 C17 C19 O01X -108(5) . . . . ?
C13 C17 C19 C14 30(3) . . . . ?
C13 C17 C19 C3 27(2) . . . . ?
C13 C17 C19 C15 10(3) . . . . ?
C3 O01U O01X O01W -25.2(12) . . . . ?
C3 O01U O01X C15 0.8(10) . . . . ?
C3 O01U O01X C19 -4.7(7) . . . . ?
C3 O01U C022 C20 -1.2(9) . . . . ?
C3 O01U C15 O01W -161.1(19) . . . . ?
C3 O01U C15 O01X -178.7(17) . . . . ?
C3 O01U C15 C13 7(2) . . . . ?
C3 O01U C15 C20 3.9(13) . . . . ?
C3 O01U C15 C19 -85(12) . . . . ?
C3 O01U C20 C022 178.1(13) . . . . ?
C3 O01U C20 C1 6(4) . . . . ?
C3 O01U C20 C15 -3.9(13) . . . . ?
C3 O01X C15 O01U 2(2) . . . . ?
C3 O01X C15 O01W -160(3) . . . . ?
C3 O01X C15 C13 179(4) . . . . ?
C3 O01X C15 C20 3.9(19) . . . . ?
C3 O01X C15 C19 -168(4) . . . . ?
C3 O01X C19 O01G 160.7(12) . . . . ?
C3 O01X C19 O01W -164.4(11) . . . . ?
C3 O01X C19 C14 20.3(19) . . . . ?
C3 O01X C19 C13 67(6) . . . . ?
C3 O01X C19 C15 5.0(15) . . . . ?
C3 O01X C19 C17 140(4) . . . . ?
C3 C1 C20 O01U -6(4) . . . . ?
C3 C1 C20 C022 -176(2) . . . . ?
C3 C1 C20 C15 2.9(11) . . . . ?
C3 C1 C20 C21 -179(4) . . . . ?
C3 C1 C21 C00N -177(5) . . . . ?
C3 C1 C21 C20 0(2) . . . . ?
C3 C13 C15 O01U -6(2) . . . . ?
C3 C13 C15 O01W 163.5(16) . . . . ?
C3 C13 C15 O01X -179(3) . . . . ?
C3 C13 C15 C20 -4.0(10) . . . . ?
C3 C13 C15 C19 148(3) . . . . ?
C3 C13 C17 O01G -158(4) . . . . ?
C3 C13 C17 C020 -175(3) . . . . ?
C3 C13 C17 C14 35(4) . . . . ?
C3 C13 C17 C16 34(4) . . . . ?
C3 C13 C17 C19 -115(5) . . . . ?
C3 C13 C16 C00N 3.2(9) . . . . ?
C3 C13 C16 C14 16(4) . . . . ?
C3 C13 C16 C17 -166.8(16) . . . . ?
C3 C13 C19 O01G -166.7(8) . . . . ?
C3 C13 C19 O01W -165(4) . . . . ?
C3 C13 C19 O01X -62(5) . . . . ?
C3 C13 C19 C14 38(4) . . . . ?
C3 C13 C19 C15 -17.6(18) . . . . ?
C3 C13 C19 C17 156(2) . . . . ?
C3 C15 C20 O01U 169(4) . . . . ?
C3 C15 C20 C022 171(3) . . . . ?
C3 C15 C20 C1 -8(3) . . . . ?
C3 C15 C20 C21 -9(3) . . . . ?
C3 C15 C19 O01G 141(3) . . . . ?
C3 C15 C19 O01W -163.2(17) . . . . ?
C3 C15 C19 O01X -171(3) . . . . ?
C3 C15 C19 C14 17(2) . . . . ?
C3 C15 C19 C13 35(3) . . . . ?
C3 C15 C19 C17 30(4) . . . . ?
C3 C20 C21 C00N 2(2) . . . . ?
C3 C20 C21 C1 -1(4) . . . . ?
C15 O01U O01X O01W -26.0(11) . . . . ?
C15 O01U O01X C3 -0.8(10) . . . . ?
C15 O01U O01X C19 -5.5(10) . . . . ?
C15 O01U C022 C20 4.2(16) . . . . ?
C15 O01U C3 O01X 1.0(13) . . . . ?
C15 O01U C3 C1 -176(2) . . . . ?
C15 O01U C3 C13 -3.2(11) . . . . ?
C15 O01U C3 C20 -174(2) . . . . ?
C15 O01U C3 C19 6.9(12) . . . . ?
C15 O01U C3 C21 -175.2(18) . . . . ?
C15 O01U C20 C022 -178.0(8) . . . . ?
C15 O01U C20 C1 10(4) . . . . ?
C15 O01U C20 C3 3.9(13) . . . . ?
C15 O01W O01X O01U 23.1(10) . . . . ?
C15 O01W O01X C3 6.0(7) . . . . ?
C15 O01W O01X C19 -5.6(11) . . . . ?
C15 O01W C13 O01G 160.8(9) . . . . ?
C15 O01W C13 C14 -80(4) . . . . ?
C15 O01W C13 C3 -8.2(8) . . . . ?
C15 O01W C13 C17 -170.9(17) . . . . ?
C15 O01W C13 C16 -133(3) . . . . ?
C15 O01W C13 C19 -21(3) . . . . ?
C15 O01W C19 O01G 154.9(14) . . . . ?
C15 O01W C19 O01X 7.0(13) . . . . ?
C15 O01W C19 C14 180(100) . . . . ?
C15 O01W C19 C13 153(4) . . . . ?
C15 O01W C19 C3 -9.8(10) . . . . ?
C15 O01W C19 C17 172(2) . . . . ?
C15 O01X C3 O01U -178(3) . . . . ?
C15 O01X C3 C13 -1(3) . . . . ?
C15 O01X C3 C20 -172(4) . . . . ?
C15 O01X C3 C19 9(3) . . . . ?
C15 O01X C3 C21 -164(5) . . . . ?
C15 O01X C19 O01G 156(2) . . . . ?
C15 O01X C19 O01W -169(2) . . . . ?
C15 O01X C19 C14 15.3(18) . . . . ?
C15 O01X C19 C13 62(6) . . . . ?
C15 O01X C19 C3 -5.0(15) . . . . ?
C15 O01X C19 C17 135(5) . . . . ?
C15 C13 C3 O01U 3.8(13) . . . . ?
C15 C13 C3 O01X 0.3(13) . . . . ?
C15 C13 C3 C1 177.6(18) . . . . ?
C15 C13 C3 C20 158(6) . . . . ?
C15 C13 C3 C19 -19(2) . . . . ?
C15 C13 C3 C21 175.6(19) . . . . ?
C15 C13 C17 O01G -56(5) . . . . ?
C15 C13 C17 C020 -73(6) . . . . ?
C15 C13 C17 C14 137(5) . . . . ?
C15 C13 C17 C16 136(5) . . . . ?
C15 C13 C17 C19 -12(4) . . . . ?
C15 C13 C16 C00N 6.7(17) . . . . ?
C15 C13 C16 C14 20(4) . . . . ?
C15 C13 C16 C17 -163(2) . . . . ?
C15 C13 C19 O01G -149(2) . . . . ?
C15 C13 C19 O01W -147(4) . . . . ?
C15 C13 C19 O01X -44(4) . . . . ?
C15 C13 C19 C14 55(5) . . . . ?
C15 C13 C19 C3 17.6(18) . . . . ?
C15 C13 C19 C17 173.8(19) . . . . ?
C15 C3 C20 O01U -10(3) . . . . ?
C15 C3 C20 C022 -12(5) . . . . ?
C15 C3 C20 C1 172(3) . . . . ?
C15 C3 C20 C21 172(3) . . . . ?
C15 C3 C19 O01G -112(3) . . . . ?
C15 C3 C19 O01W 19(2) . . . . ?
C15 C3 C19 O01X 6(2) . . . . ?
C15 C3 C19 C14 -164(2) . . . . ?
C15 C3 C19 C13 -151(3) . . . . ?
C15 C3 C19 C17 -162(3) . . . . ?
C15 C3 C21 C00N 29(9) . . . . ?
C15 C3 C21 C1 27(11) . . . . ?
C15 C3 C21 C20 -152(10) . . . . ?
C15 C20 C21 C00N 5.0(19) . . . . ?
C15 C20 C21 C1 3(4) . . . . ?
C15 C20 C21 C3 3.4(12) . . . . ?
C17 O01G O01W O01X -63.7(11) . . . . ?
C17 O01G O01W C13 -16.3(7) . . . . ?
C17 O01G O01W C15 -30.7(7) . . . . ?
C17 O01G O01W C19 -15.8(8) . . . . ?
C17 O01G C13 O01W 150.1(13) . . . . ?
C17 O01G C13 C14 -15.1(11) . . . . ?
C17 O01G C13 C3 167(2) . . . . ?
C17 O01G C13 C15 166.3(18) . . . . ?
C17 O01G C13 C16 -10.2(10) . . . . ?
C17 O01G C13 C19 149(2) . . . . ?
C17 O01G C19 O01W 161.9(10) . . . . ?
C17 O01G C19 O01X -172.9(12) . . . . ?
C17 O01G C19 C14 -10.7(6) . . . . ?
C17 O01G C19 C13 -19.2(13) . . . . ?
C17 O01G C19 C3 -62(3) . . . . ?
C17 O01G C19 C15 -140(4) . . . . ?
C17 C14 C13 O01G 14.2(10) . . . . ?
C17 C14 C13 O01W -98(5) . . . . ?
C17 C14 C13 C3 -167.3(14) . . . . ?
C17 C14 C13 C15 -167.3(19) . . . . ?
C17 C14 C13 C16 -2(3) . . . . ?
C17 C14 C13 C19 -135(4) . . . . ?
C17 C14 C16 C00N 165.7(18) . . . . ?
C17 C14 C16 C13 1(2) . . . . ?
C17 C13 C3 O01U 152(4) . . . . ?
C17 C13 C3 O01X 148(4) . . . . ?
C17 C13 C3 C1 -34(4) . . . . ?
C17 C13 C3 C15 148(5) . . . . ?
C17 C13 C3 C20 -54(7) . . . . ?
C17 C13 C3 C19 129(5) . . . . ?
C17 C13 C3 C21 -36(4) . . . . ?
C17 C13 C15 O01U -137(5) . . . . ?
C17 C13 C15 O01W 33(5) . . . . ?
C17 C13 C15 O01X 50(6) . . . . ?
C17 C13 C15 C3 -131(5) . . . . ?
C17 C13 C15 C20 -135(5) . . . . ?
C17 C13 C15 C19 17(5) . . . . ?
C17 C13 C16 C00N 170.1(15) . . . . ?
C17 C13 C16 C14 -177(4) . . . . ?
C17 C13 C19 O01G 37(2) . . . . ?
C17 C13 C19 O01W 39(5) . . . . ?
C17 C13 C19 O01X 142(5) . . . . ?
C17 C13 C19 C14 -118(5) . . . . ?
C17 C13 C19 C3 -156(2) . . . . ?
C17 C13 C19 C15 -173.8(19) . . . . ?
C20 O01U O01X O01W -28.8(15) . . . . ?
C20 O01U O01X C3 -3.6(9) . . . . ?
C20 O01U O01X C15 -2.8(11) . . . . ?
C20 O01U O01X C19 -8.3(10) . . . . ?
C20 O01U C3 O01X 174.6(13) . . . . ?
C20 O01U C3 C1 -2.0(11) . . . . ?
C20 O01U C3 C13 170(2) . . . . ?
C20 O01U C3 C15 174(2) . . . . ?
C20 O01U C3 C19 -179.5(18) . . . . ?
C20 O01U C3 C21 -1.6(11) . . . . ?
C20 O01U C15 O01W -165.0(12) . . . . ?
C20 O01U C15 O01X 177.4(11) . . . . ?
C20 O01U C15 C13 3(3) . . . . ?
C20 O01U C15 C3 -3.9(13) . . . . ?
C20 O01U C15 C19 -89(12) . . . . ?
C20 C1 C3 O01U 1.9(11) . . . . ?
C20 C1 C3 C13 -172.8(15) . . . . ?
C20 C1 C3 C15 -168(5) . . . . ?
C20 C1 C3 C19 179.3(19) . . . . ?
C20 C1 C3 C21 1(4) . . . . ?
C20 C1 C21 C00N -177(3) . . . . ?
C20 C1 C21 C3 0(2) . . . . ?
C20 C3 C15 O01U 9(3) . . . . ?
C20 C3 C15 O01W 128(5) . . . . ?
C20 C3 C15 O01X 11(5) . . . . ?
C20 C3 C15 C13 -169(3) . . . . ?
C20 C3 C15 C19 178(2) . . . . ?
C20 C3 C21 C00N -178.6(17) . . . . ?
C20 C3 C21 C1 179(5) . . . . ?
C20 C15 C19 O01G 142(3) . . . . ?
C20 C15 C19 O01W -162.1(17) . . . . ?
C20 C15 C19 O01X -170(3) . . . . ?
C20 C15 C19 C14 18(3) . . . . ?
C20 C15 C19 C13 36(4) . . . . ?
C20 C15 C19 C3 1.1(11) . . . . ?
C20 C15 C19 C17 31(4) . . . . ?
C16 C00N C14 C1 -172(3) . . . . ?
C16 C00N C14 C13 -163(4) . . . . ?
C16 C00N C14 C17 -130(6) . . . . ?
C16 C00N C14 C19 -157(4) . . . . ?
C16 C00N C1 C14 2.8(10) . . . . ?
C16 C00N C1 C3 -8.6(16) . . . . ?
C16 C00N C1 C20 -12(4) . . . . ?
C16 C00N C1 C21 175(4) . . . . ?
C16 C00N C21 C1 -6(5) . . . . ?
C16 C00N C21 C3 -8.5(12) . . . . ?
C16 C00N C21 C20 -9.2(18) . . . . ?
C16 C14 C13 O01G 17(4) . . . . ?
C16 C14 C13 O01W -95(5) . . . . ?
C16 C14 C13 C3 -165(3) . . . . ?
C16 C14 C13 C15 -165(3) . . . . ?
C16 C14 C13 C17 2(3) . . . . ?
C16 C14 C13 C19 -133(5) . . . . ?
C16 C14 C17 O01G 142(3) . . . . ?
C16 C14 C17 C020 35(3) . . . . ?
C16 C14 C17 C13 -178(3) . . . . ?
C16 C14 C17 C19 -167(3) . . . . ?
C16 C13 C3 O01U 179.2(10) . . . . ?
C16 C13 C3 O01X 175.8(8) . . . . ?
C16 C13 C3 C1 -7.0(11) . . . . ?
C16 C13 C3 C15 175.5(16) . . . . ?
C16 C13 C3 C20 -27(5) . . . . ?
C16 C13 C3 C19 156.5(19) . . . . ?
C16 C13 C3 C21 -9.0(12) . . . . ?
C16 C13 C15 O01U -13(4) . . . . ?
C16 C13 C15 O01W 156.9(14) . . . . ?
C16 C13 C15 O01X 174.1(13) . . . . ?
C16 C13 C15 C3 -7(2) . . . . ?
C16 C13 C15 C20 -11(2) . . . . ?
C16 C13 C15 C19 142(3) . . . . ?
C16 C13 C17 O01G 167.5(11) . . . . ?
C16 C13 C17 C020 151(2) . . . . ?
C16 C13 C17 C14 0.9(12) . . . . ?
C16 C13 C17 C19 -149(2) . . . . ?
C16 C13 C19 O01G 124(5) . . . . ?
C16 C13 C19 O01W 126(4) . . . . ?
C16 C13 C19 O01X -131(4) . . . . ?
C16 C13 C19 C14 -31(3) . . . . ?
C16 C13 C19 C3 -69(5) . . . . ?
C16 C13 C19 C15 -87(5) . . . . ?
C16 C13 C19 C17 87(5) . . . . ?
C16 C17 C19 O01G -169.3(12) . . . . ?
C16 C17 C19 O01W 169.5(11) . . . . ?
C16 C17 C19 O01X -145(4) . . . . ?
C16 C17 C19 C14 -6.6(12) . . . . ?
C16 C17 C19 C13 -36(3) . . . . ?
C16 C17 C19 C3 -9.1(17) . . . . ?
C16 C17 C19 C15 -27(4) . . . . ?
C19 O01G O01W O01X -47.9(10) . . . . ?
C19 O01G O01W C13 -0.5(9) . . . . ?
C19 O01G O01W C15 -14.9(8) . . . . ?
C19 O01G C020 C17 1.8(12) . . . . ?
C19 O01G C13 O01W 0.8(13) . . . . ?
C19 O01G C13 C14 -164(2) . . . . ?
C19 O01G C13 C3 18.0(11) . . . . ?
C19 O01G C13 C15 17.0(13) . . . . ?
C19 O01G C13 C17 -149(2) . . . . ?
C19 O01G C13 C16 -159.5(19) . . . . ?
C19 O01G C17 C020 -178.8(8) . . . . ?
C19 O01G C17 C14 55(3) . . . . ?
C19 O01G C17 C13 16.2(12) . . . . ?
C19 O01G C17 C16 143(5) . . . . ?
C19 O01W O01X O01U 28.6(14) . . . . ?
C19 O01W O01X C3 11.6(9) . . . . ?
C19 O01W O01X C15 5.6(11) . . . . ?
C19 O01W C13 O01G -178(3) . . . . ?
C19 O01W C13 C14 -58(4) . . . . ?
C19 O01W C13 C3 13(3) . . . . ?
C19 O01W C13 C15 21(3) . . . . ?
C19 O01W C13 C17 -150(4) . . . . ?
C19 O01W C13 C16 -112(4) . . . . ?
C19 O01W C15 O01U 168(2) . . . . ?
C19 O01W C15 O01X -170.8(17) . . . . ?
C19 O01W C15 C13 -7.6(12) . . . . ?
C19 O01W C15 C3 58(5) . . . . ?
C19 O01W C15 C20 126(5) . . . . ?
C19 O01X C3 O01U 173.6(9) . . . . ?
C19 O01X C3 C13 -9.2(8) . . . . ?
C19 O01X C3 C15 -9(3) . . . . ?
C19 O01X C3 C20 178.9(18) . . . . ?
C19 O01X C3 C21 -173(4) . . . . ?
C19 O01X C15 O01U 169.3(18) . . . . ?
C19 O01X C15 O01W 7.9(16) . . . . ?
C19 O01X C15 C13 -13.5(11) . . . . ?
C19 O01X C15 C3 168(4) . . . . ?
C19 O01X C15 C20 171(2) . . . . ?
C19 C14 C13 O01G 150(5) . . . . ?
C19 C14 C13 O01W 38(4) . . . . ?
C19 C14 C13 C3 -32(4) . . . . ?
C19 C14 C13 C15 -32(3) . . . . ?
C19 C14 C13 C17 135(4) . . . . ?
C19 C14 C13 C16 133(5) . . . . ?
C19 C14 C17 O01G -51(3) . . . . ?
C19 C14 C17 C020 -158.6(19) . . . . ?
C19 C14 C17 C13 -11.2(11) . . . . ?
C19 C14 C17 C16 167(3) . . . . ?
C19 C14 C16 C00N 154(4) . . . . ?
C19 C14 C16 C13 -10.7(10) . . . . ?
C19 C14 C16 C17 -12(2) . . . . ?
C19 C13 C3 O01U 22.7(19) . . . . ?
C19 C13 C3 O01X 19.3(15) . . . . ?
C19 C13 C3 C1 -163.5(17) . . . . ?
C19 C13 C3 C15 19.0(19) . . . . ?
C19 C13 C3 C20 177(5) . . . . ?
C19 C13 C3 C21 -165.5(17) . . . . ?
C19 C13 C15 O01U -155(4) . . . . ?
C19 C13 C15 O01W 15(2) . . . . ?
C19 C13 C15 O01X 32(3) . . . . ?
C19 C13 C15 C3 -148(3) . . . . ?
C19 C13 C15 C20 -152(3) . . . . ?
C19 C13 C17 O01G -44(3) . . . . ?
C19 C13 C17 C020 -60(3) . . . . ?
C19 C13 C17 C14 150(3) . . . . ?
C19 C13 C17 C16 149(2) . . . . ?
C19 C13 C16 C00N 62(6) . . . . ?
C19 C13 C16 C14 75(7) . . . . ?
C19 C13 C16 C17 -108(6) . . . . ?
C19 C3 C15 O01U -169(2) . . . . ?
C19 C3 C15 O01W -50(5) . . . . ?
C19 C3 C15 O01X -167(4) . . . . ?
C19 C3 C15 C13 13.8(15) . . . . ?
C19 C3 C15 C20 -178(2) . . . . ?
C19 C3 C21 C00N 0.4(17) . . . . ?
C19 C3 C21 C1 -2(5) . . . . ?
C19 C3 C21 C20 179(2) . . . . ?
C19 C15 C20 O01U 166(3) . . . . ?
C19 C15 C20 C022 168(2) . . . . ?
C19 C15 C20 C1 -11(3) . . . . ?
C19 C15 C20 C3 -3(3) . . . . ?
C19 C15 C20 C21 -12(3) . . . . ?
C19 C17 C16 C00N 1.7(17) . . . . ?
C19 C17 C16 C14 15(3) . . . . ?
C19 C17 C16 C13 13.4(11) . . . . ?
C21 C00N C14 C1 2.3(12) . . . . ?
C21 C00N C14 C13 11.7(17) . . . . ?
C21 C00N C14 C17 45(4) . . . . ?
C21 C00N C14 C16 175(3) . . . . ?
C21 C00N C14 C19 17.6(12) . . . . ?
C21 C00N C1 C14 -172(4) . . . . ?
C21 C00N C1 C3 177(5) . . . . ?
C21 C00N C1 C20 173(7) . . . . ?
C21 C00N C16 C14 -7(3) . . . . ?
C21 C00N C16 C13 3.7(12) . . . . ?
C21 C00N C16 C17 9.0(15) . . . . ?
C21 C1 C3 O01U 1(4) . . . . ?
C21 C1 C3 C13 -173(4) . . . . ?
C21 C1 C3 C15 -169(4) . . . . ?
C21 C1 C3 C20 -1(4) . . . . ?
C21 C1 C3 C19 179(4) . . . . ?
C21 C1 C20 O01U 173(4) . . . . ?
C21 C1 C20 C022 4(4) . . . . ?
C21 C1 C20 C3 179(4) . . . . ?
C21 C1 C20 C15 -178(3) . . . . ?
C21 C3 C15 O01U 155(9) . . . . ?
C21 C3 C15 O01W -86(10) . . . . ?
C21 C3 C15 O01X 157(7) . . . . ?
C21 C3 C15 C13 -22(10) . . . . ?
C21 C3 C15 C20 146(12) . . . . ?
C21 C3 C15 C19 -36(10) . . . . ?
C21 C3 C20 O01U 178.0(13) . . . . ?
C21 C3 C20 C022 176(3) . . . . ?
C21 C3 C20 C1 -0.2(14) . . . . ?
C21 C3 C20 C15 -172(3) . . . . ?
C21 C3 C19 O01G 59(4) . . . . ?
C21 C3 C19 O01W -170.2(12) . . . . ?
C21 C3 C19 O01X 177.1(14) . . . . ?
C21 C3 C19 C14 6.9(14) . . . . ?
C21 C3 C19 C13 20(2) . . . . ?
C21 C3 C19 C15 171(3) . . . . ?
C21 C3 C19 C17 9(2) . . . . ?
C1A C1F C1E C1D 0.0 . . . . ?
C1F P002 C00D C00C -75.9(3) . . . . ?
C1F P002 C00D C00H 167.7(3) . . . . ?
C1F P002 C00I C00L -67.0(4) . . . . ?
C1F P002 C00I C00U 106.1(4) . . . . ?
C1F C1A C1B C1C 0.0 . . . . ?
C1F C1E C1D C1C 0.0 . . . . ?
C1E C1D C1C C1B 0.0 . . . . ?
C1D C1C C1B C1A 0.0 . . . . ?
C1B C1A C1F P002 -179.1(6) . . . . ?
C1B C1A C1F C1E 0.0 . . . . ?
C1G P001 C009 C00A -169.5(5) . . . . ?
C1G P001 C009 C00F 75.6(5) . . . . ?
C1G P001 C00G C00O 62.6(6) . . . . ?
C1G P001 C00G C00X -107.9(6) . . . . ?
C1G C1H C1I C1K 0.0 . . . . ?
C1H C1G C1J C1L 0.0 . . . . ?
C1H C1I C1K C1L 0.0 . . . . ?
C1I C1K C1L C1J 0.0 . . . . ?
C1K C1L C1J C1G 0.0 . . . . ?
C1J C1G C1H C1I 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fff
_database_code_depnum_ccdc_archive 'CCDC 2358394'
loop_
_audit_author_name
_audit_author_address
zhouxiaocong
;ningbo university
China
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Cl N O3 P, C H Cl3'
_chemical_formula_sum            'C29 H24 Cl4 F N O2 P'
_chemical_formula_weight         610.26
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8350(2)
_cell_length_b                   12.7978(2)
_cell_length_c                   20.7790(4)
_cell_angle_alpha                81.7500(10)
_cell_angle_beta                 80.1920(10)
_cell_angle_gamma                89.4860(10)
_cell_volume                     2809.46(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      68.47
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.645
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8825.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101169
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.598
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9365
_reflns_number_total             10279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.087
_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)+(0.0438P)²+2.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01U(H01U), C025(H025), C01D(H01D), C02E(H02E), C047(H047), C045(H045)
2.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01R(H01R), C01W(H01W), C020(H020), C022(H022), C02F(H02F),
 C02H(H02H), C02U(H02U), C02V(H02V), C02Z(H02Z), C038(H038), C039(H039),
 C03A(H03A), C03H(H03H), C03L(H03L), C03P(H03P), C040(H040), C042(H042),
 C01H(H01H), C01J(H01J), C01Z(H01Z), C023(H023), C027(H027), C02A(H02A),
 C02G(H02G), C02M(H02M), C02X(H02X), C030(H030), C031(H031), C032(H032),
 C035(H035), C03I(H03I), C03M(H03M), C03O(H03O), C03Q(H03Q), C03S(H03S)
2.c Idealised Me refined as rotating group:
 C044(H04A,H04B,H04C), C03Y(H03B,H03C,H03D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl05 Cl 0.75195(5) 0.83441(4) 0.13986(3) 0.02956(12) Uani 1 1 d . . . . .
P001 P 1.09832(4) 0.34085(4) 0.17966(2) 0.01611(11) Uani 1 1 d . . . . .
O00Z O 0.8047(2) 0.64992(17) 0.47522(11) 0.0597(6) Uani 1 1 d . . . . .
O00N O 1.22725(13) 0.33534(11) 0.19592(7) 0.0222(3) Uani 1 1 d . . . . .
O00P O 1.02157(15) 0.17842(11) 0.30932(7) 0.0287(3) Uani 1 1 d . . . . .
N00T N 0.98974(18) 0.32048(13) 0.36483(8) 0.0248(4) Uani 1 1 d . . . . .
C015 C 0.96613(18) 0.48358(15) 0.10191(9) 0.0203(4) Uani 1 1 d . . . . .
H015 H 0.894444 0.439191 0.117957 0.024 Uiso 1 1 calc R U . . .
C019 C 1.08097(18) 0.45516(14) 0.12020(9) 0.0174(4) Uani 1 1 d . . . . .
C01C C 0.99999(19) 0.27218(15) 0.31076(10) 0.0213(4) Uani 1 1 d . . . . .
C01P C 0.92898(18) 0.55451(15) 0.24608(9) 0.0172(4) Uani 1 1 d . . . . .
C01R C 0.80499(18) 0.54900(15) 0.23617(10) 0.0205(4) Uani 1 1 d . . . . .
H01R H 0.758043 0.485219 0.251157 0.025 Uiso 1 1 calc R U . . .
C01U C 0.98029(18) 0.35356(14) 0.25213(9) 0.0171(4) Uani 1 1 d . . . . .
H01U H 0.894239 0.345703 0.241897 0.021 Uiso 1 1 calc R U . . .
C01V C 1.05799(18) 0.22787(15) 0.14336(9) 0.0188(4) Uani 1 1 d . . . . .
C01W C 0.74979(18) 0.63497(15) 0.20491(10) 0.0209(4) Uani 1 1 d . . . . .
H01W H 0.665296 0.630832 0.198545 0.025 Uiso 1 1 calc R U . . .
C020 C 1.18656(19) 0.51919(16) 0.09525(10) 0.0220(4) Uani 1 1 d . . . . .
H020 H 1.265360 0.498964 0.106857 0.026 Uiso 1 1 calc R U . . .
C022 C 0.99509(18) 0.64943(15) 0.22487(10) 0.0211(4) Uani 1 1 d . . . . .
H022 H 1.078740 0.654873 0.232329 0.025 Uiso 1 1 calc R U . . .
C024 C 0.95477(19) 0.43203(15) 0.35461(10) 0.0219(4) Uani 1 1 d . . . . .
C025 C 0.99434(18) 0.46047(15) 0.27721(9) 0.0180(4) Uani 1 1 d . . . . .
H025 H 1.085851 0.478484 0.268450 0.022 Uiso 1 1 calc R U . . .
C02F C 0.9570(2) 0.57704(16) 0.06015(10) 0.0239(4) Uani 1 1 d . . . . .
H02F H 0.878543 0.597087 0.047972 0.029 Uiso 1 1 calc R U . . .
C02H C 0.94100(19) 0.73626(15) 0.19301(10) 0.0236(4) Uani 1 1 d . . . . .
H02H H 0.986935 0.800618 0.178407 0.028 Uiso 1 1 calc R U . . .
C02J C 0.81929(18) 0.72721(15) 0.18300(10) 0.0208(4) Uani 1 1 d . . . . .
C02U C 1.1765(2) 0.61240(16) 0.05348(10) 0.0265(4) Uani 1 1 d . . . . .
H02U H 1.248283 0.656427 0.036777 0.032 Uiso 1 1 calc R U . . .
C02V C 0.9843(2) 0.57039(17) 0.42409(10) 0.0304(5) Uani 1 1 d . . . . .
H02V H 1.039183 0.613659 0.440381 0.036 Uiso 1 1 calc R U . . .
C02Z C 1.1307(2) 0.21421(17) 0.08288(10) 0.0250(4) Uani 1 1 d . . . . .
H02Z H 1.192956 0.265516 0.061869 0.030 Uiso 1 1 calc R U . . .
C038 C 1.0326(2) 0.49845(16) 0.38705(10) 0.0253(4) Uani 1 1 d . . . . .
H038 H 1.120592 0.488585 0.380803 0.030 Uiso 1 1 calc R U . . .
C039 C 0.96572(19) 0.15326(16) 0.17287(10) 0.0225(4) Uani 1 1 d . . . . .
H039 H 0.914342 0.162411 0.213466 0.027 Uiso 1 1 calc R U . . .
C03A C 1.0618(2) 0.64137(16) 0.03608(10) 0.0260(4) Uani 1 1 d . . . . .
H03A H 1.054930 0.705435 0.007604 0.031 Uiso 1 1 calc R U . . .
C03H C 0.8166(2) 0.44311(17) 0.37681(10) 0.0274(4) Uani 1 1 d . . . . .
H03H H 0.760862 0.397374 0.363065 0.033 Uiso 1 1 calc R U . . .
C03L C 1.0219(2) 0.05133(17) 0.08375(11) 0.0297(5) Uani 1 1 d . . . . .
H03L H 1.010193 -0.009425 0.063891 0.036 Uiso 1 1 calc R U . . .
C03P C 0.9483(2) 0.06494(16) 0.14301(11) 0.0276(5) Uani 1 1 d . . . . .
H03P H 0.885536 0.013804 0.163559 0.033 Uiso 1 1 calc R U . . .
C040 C 0.7683(2) 0.51394(19) 0.41485(11) 0.0328(5) Uani 1 1 d . . . . .
H040 H 0.679900 0.518965 0.425748 0.039 Uiso 1 1 calc R U . . .
C042 C 1.1126(2) 0.12627(18) 0.05327(11) 0.0316(5) Uani 1 1 d . . . . .
H042 H 1.162408 0.117508 0.012164 0.038 Uiso 1 1 calc R U . . .
C043 C 0.8488(2) 0.58460(19) 0.44038(11) 0.0361(5) Uani 1 1 d . . . . .
C044 C 0.9841(3) 0.26195(18) 0.43130(11) 0.0352(5) Uani 1 1 d . . . . .
H04A H 0.901117 0.269757 0.457384 0.053 Uiso 1 1 calc R U . . .
H04B H 1.048166 0.289893 0.452623 0.053 Uiso 1 1 calc R U . . .
H04C H 0.999318 0.187043 0.428347 0.053 Uiso 1 1 calc R U . . .
Cl Cl 0.24932(5) -0.15414(4) 0.14295(3) 0.02778(12) Uani 1 1 d . . . . .
P002 P 0.59588(4) 0.32003(4) 0.18466(2) 0.01599(11) Uani 1 1 d . . . . .
O00X O 0.3027(2) -0.13397(15) 0.47287(10) 0.0554(5) Uani 1 1 d . . . . .
O00M O 0.72418(13) 0.31763(11) 0.20171(7) 0.0232(3) Uani 1 1 d . . . . .
O00R O 0.51968(15) 0.41617(11) 0.31621(7) 0.0289(3) Uani 1 1 d . . . . .
N00W N 0.48849(17) 0.24683(13) 0.36911(8) 0.0236(4) Uani 1 1 d . . . . .
C018 C 0.58546(18) 0.23651(14) 0.12281(9) 0.0177(4) Uani 1 1 d . . . . .
C01A C 0.42968(18) 0.07493(14) 0.24695(9) 0.0177(4) Uani 1 1 d . . . . .
C01D C 0.47823(18) 0.27105(14) 0.25644(9) 0.0164(4) Uani 1 1 d . . . . .
H01D H 0.391920 0.285067 0.246618 0.020 Uiso 1 1 calc R U . . .
C01H C 0.25003(18) 0.01650(15) 0.20592(10) 0.0205(4) Uani 1 1 d . . . . .
H01H H 0.165591 0.025264 0.199542 0.025 Uiso 1 1 calc R U . . .
C01J C 0.30587(18) 0.08705(15) 0.23719(9) 0.0197(4) Uani 1 1 d . . . . .
H01J H 0.259133 0.144628 0.252229 0.024 Uiso 1 1 calc R U . . .
C01O C 0.54959(18) 0.44861(14) 0.14927(9) 0.0184(4) Uani 1 1 d . . . . .
C01X C 0.49839(19) 0.32225(15) 0.31620(10) 0.0209(4) Uani 1 1 d . . . . .
C01Z C 0.44110(19) -0.08196(16) 0.19338(11) 0.0238(4) Uani 1 1 d . . . . .
H01Z H 0.487062 -0.139915 0.178345 0.029 Uiso 1 1 calc R U . . .
C023 C 0.47272(18) 0.21630(15) 0.10224(9) 0.0203(4) Uani 1 1 d . . . . .
H023 H 0.397400 0.247593 0.120498 0.024 Uiso 1 1 calc R U . . .
C027 C 0.49591(18) -0.01072(15) 0.22515(10) 0.0213(4) Uani 1 1 d . . . . .
H027 H 0.579903 -0.020673 0.232090 0.026 Uiso 1 1 calc R U . . .
C02A C 0.5313(2) 0.05760(16) 0.38854(10) 0.0244(4) Uani 1 1 d . . . . .
H02A H 0.619182 0.069100 0.382876 0.029 Uiso 1 1 calc R U . . .
C02C C 0.45352(19) 0.14143(15) 0.35706(9) 0.0208(4) Uani 1 1 d . . . . .
C02E C 0.49400(18) 0.15212(14) 0.27947(9) 0.0175(4) Uani 1 1 d . . . . .
H02E H 0.585737 0.137714 0.270551 0.021 Uiso 1 1 calc R U . . .
C02G C 0.4827(2) -0.03194(17) 0.42396(10) 0.0292(5) Uani 1 1 d . . . . .
H02G H 0.537376 -0.084373 0.439578 0.035 Uiso 1 1 calc R U . . .
C02M C 0.46050(18) 0.51038(15) 0.18161(10) 0.0208(4) Uani 1 1 d . . . . .
H02M H 0.416278 0.483985 0.224290 0.025 Uiso 1 1 calc R U . . .
C02X C 0.69554(19) 0.19166(16) 0.09498(10) 0.0229(4) Uani 1 1 d . . . . .
H02X H 0.772114 0.205356 0.108943 0.027 Uiso 1 1 calc R U . . .
C02Y C 0.31889(18) -0.06688(15) 0.18412(10) 0.0201(4) Uani 1 1 d . . . . .
C030 C 0.6122(2) 0.48800(17) 0.08605(11) 0.0284(5) Uani 1 1 d . . . . .
H030 H 0.673012 0.446187 0.063383 0.034 Uiso 1 1 calc R U . . .
C031 C 0.5824(2) 0.10620(16) 0.02715(10) 0.0264(4) Uani 1 1 d . . . . .
H031 H 0.581443 0.061644 -0.005600 0.032 Uiso 1 1 calc R U . . .
C032 C 0.4359(2) 0.61090(16) 0.15160(11) 0.0265(4) Uani 1 1 d . . . . .
H032 H 0.375430 0.653154 0.174128 0.032 Uiso 1 1 calc R U . . .
C035 C 0.3155(2) 0.12167(17) 0.37869(10) 0.0260(4) Uani 1 1 d . . . . .
H035 H 0.259837 0.175325 0.365753 0.031 Uiso 1 1 calc R U . . .
C03I C 0.4719(2) 0.15004(16) 0.05488(10) 0.0245(4) Uani 1 1 d . . . . .
H03I H 0.395382 0.134666 0.041408 0.029 Uiso 1 1 calc R U . . .
C03M C 0.6940(2) 0.12720(17) 0.04707(11) 0.0280(5) Uani 1 1 d . . . . .
H03M H 0.769587 0.097356 0.027848 0.034 Uiso 1 1 calc R U . . .
C03O C 0.2672(2) 0.03296(19) 0.41502(11) 0.0312(5) Uani 1 1 d . . . . .
H03O H 0.178715 0.024047 0.425442 0.037 Uiso 1 1 calc R U . . .
C03Q C 0.5860(2) 0.58793(18) 0.05622(12) 0.0349(5) Uani 1 1 d . . . . .
H03Q H 0.628089 0.613983 0.013016 0.042 Uiso 1 1 calc R U . . .
C03S C 0.4986(2) 0.64965(17) 0.08936(12) 0.0303(5) Uani 1 1 d . . . . .
H03S H 0.481907 0.718592 0.069292 0.036 Uiso 1 1 calc R U . . .
C03Y C 0.4842(3) 0.27149(18) 0.43619(11) 0.0344(5) Uani 1 1 d . . . . .
H03B H 0.493854 0.347923 0.434662 0.052 Uiso 1 1 calc R U . . .
H03C H 0.552365 0.235395 0.455470 0.052 Uiso 1 1 calc R U . . .
H03D H 0.403649 0.247651 0.463274 0.052 Uiso 1 1 calc R U . . .
C041 C 0.3473(2) -0.05198(18) 0.43958(11) 0.0341(5) Uani 1 1 d . . . . .
Cl09 Cl 0.31337(8) 0.69087(7) 0.31464(4) 0.0643(2) Uani 1 1 d . . . . .
Cl0A Cl 0.55402(8) 0.73105(6) 0.34887(5) 0.0639(2) Uani 1 1 d . . . . .
Cl0I Cl 0.37871(10) 0.58502(7) 0.43559(4) 0.0739(3) Uani 1 1 d . . . . .
C047 C 0.4364(3) 0.63669(19) 0.35368(12) 0.0398(6) Uani 1 1 d . . . . .
H047 H 0.473115 0.577674 0.330250 0.048 Uiso 1 1 calc R U . . .
Cl0B Cl 0.18494(8) 0.08735(7) 0.69218(4) 0.0629(2) Uani 1 1 d . . . . .
Cl0E Cl -0.05071(8) 0.15283(6) 0.65345(5) 0.0652(2) Uani 1 1 d . . . . .
Cl0J Cl 0.12675(10) 0.04302(9) 0.56892(4) 0.0822(3) Uani 1 1 d . . . . .
C045 C 0.0649(3) 0.05695(19) 0.65004(13) 0.0398(6) Uani 1 1 d . . . . .
H045 H 0.025567 -0.012069 0.672445 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl05 C02J 1.752(2) . ?
P001 O00N 1.4909(14) . ?
P001 C019 1.8048(19) . ?
P001 C01U 1.8276(19) . ?
P001 C01V 1.8131(19) . ?
O00Z C043 1.225(3) . ?
O00P C01C 1.224(2) . ?
N00T C01C 1.346(3) . ?
N00T C024 1.469(3) . ?
N00T C044 1.466(3) . ?
C015 H015 0.9500 . ?
C015 C019 1.392(3) . ?
C015 C02F 1.387(3) . ?
C019 C020 1.394(3) . ?
C01C C01U 1.528(3) . ?
C01P C01R 1.397(3) . ?
C01P C022 1.392(3) . ?
C01P C025 1.512(3) . ?
C01R H01R 0.9500 . ?
C01R C01W 1.380(3) . ?
C01U H01U 1.0000 . ?
C01U C025 1.550(2) . ?
C01V C02Z 1.398(3) . ?
C01V C039 1.388(3) . ?
C01W H01W 0.9500 . ?
C01W C02J 1.383(3) . ?
C020 H020 0.9500 . ?
C020 C02U 1.386(3) . ?
C022 H022 0.9500 . ?
C022 C02H 1.388(3) . ?
C024 C025 1.582(3) . ?
C024 C038 1.503(3) . ?
C024 C03H 1.501(3) . ?
C025 H025 1.0000 . ?
C02F H02F 0.9500 . ?
C02F C03A 1.387(3) . ?
C02H H02H 0.9500 . ?
C02H C02J 1.378(3) . ?
C02U H02U 0.9500 . ?
C02U C03A 1.385(3) . ?
C02V H02V 0.9500 . ?
C02V C038 1.331(3) . ?
C02V C043 1.466(4) . ?
C02Z H02Z 0.9500 . ?
C02Z C042 1.388(3) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03P 1.394(3) . ?
C03A H03A 0.9500 . ?
C03H H03H 0.9500 . ?
C03H C040 1.333(3) . ?
C03L H03L 0.9500 . ?
C03L C03P 1.380(3) . ?
C03L C042 1.385(3) . ?
C03P H03P 0.9500 . ?
C040 H040 0.9500 . ?
C040 C043 1.473(4) . ?
C042 H042 0.9500 . ?
C044 H04A 0.9800 . ?
C044 H04B 0.9800 . ?
C044 H04C 0.9800 . ?
Cl C02Y 1.7482(19) . ?
P002 O00M 1.4909(14) . ?
P002 C018 1.8034(19) . ?
P002 C01D 1.8278(19) . ?
P002 C01O 1.8066(19) . ?
O00X C041 1.225(3) . ?
O00R C01X 1.226(2) . ?
N00W C01X 1.345(3) . ?
N00W C02C 1.471(2) . ?
N00W C03Y 1.466(3) . ?
C018 C023 1.399(3) . ?
C018 C02X 1.391(3) . ?
C01A C01J 1.395(3) . ?
C01A C027 1.393(3) . ?
C01A C02E 1.511(3) . ?
C01D H01D 1.0000 . ?
C01D C01X 1.532(3) . ?
C01D C02E 1.546(2) . ?
C01H H01H 0.9500 . ?
C01H C01J 1.384(3) . ?
C01H C02Y 1.382(3) . ?
C01J H01J 0.9500 . ?
C01O C02M 1.388(3) . ?
C01O C030 1.397(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C027 1.391(3) . ?
C01Z C02Y 1.378(3) . ?
C023 H023 0.9500 . ?
C023 C03I 1.389(3) . ?
C027 H027 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02C 1.503(3) . ?
C02A C02G 1.330(3) . ?
C02C C02E 1.583(3) . ?
C02C C035 1.499(3) . ?
C02E H02E 1.0000 . ?
C02G H02G 0.9500 . ?
C02G C041 1.464(4) . ?
C02M H02M 0.9500 . ?
C02M C032 1.391(3) . ?
C02X H02X 0.9500 . ?
C02X C03M 1.383(3) . ?
C030 H030 0.9500 . ?
C030 C03Q 1.388(3) . ?
C031 H031 0.9500 . ?
C031 C03I 1.388(3) . ?
C031 C03M 1.383(3) . ?
C032 H032 0.9500 . ?
C032 C03S 1.380(3) . ?
C035 H035 0.9500 . ?
C035 C03O 1.328(3) . ?
C03I H03I 0.9500 . ?
C03M H03M 0.9500 . ?
C03O H03O 0.9500 . ?
C03O C041 1.473(3) . ?
C03Q H03Q 0.9500 . ?
C03Q C03S 1.384(3) . ?
C03S H03S 0.9500 . ?
C03Y H03B 0.9800 . ?
C03Y H03C 0.9800 . ?
C03Y H03D 0.9800 . ?
Cl09 C047 1.763(3) . ?
Cl0A C047 1.744(3) . ?
Cl0I C047 1.745(3) . ?
C047 H047 1.0000 . ?
Cl0B C045 1.762(3) . ?
Cl0E C045 1.746(3) . ?
Cl0J C045 1.738(3) . ?
C045 H045 1.0000 . ?

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
O00N P001 C019 111.50(8) . . ?
O00N P001 C01U 111.74(8) . . ?
O00N P001 C01V 112.82(8) . . ?
C019 P001 C01U 105.67(8) . . ?
C019 P001 C01V 105.78(9) . . ?
C01V P001 C01U 108.91(9) . . ?
C01C N00T C024 114.67(16) . . ?
C01C N00T C044 122.49(17) . . ?
C044 N00T C024 121.33(17) . . ?
C019 C015 H015 120.2 . . ?
C02F C015 H015 120.2 . . ?
C02F C015 C019 119.63(18) . . ?
C015 C019 P001 122.46(15) . . ?
C015 C019 C020 119.99(18) . . ?
C020 C019 P001 117.45(15) . . ?
O00P C01C N00T 125.19(18) . . ?
O00P C01C C01U 126.05(18) . . ?
N00T C01C C01U 108.76(16) . . ?
C01R C01P C025 122.32(17) . . ?
C022 C01P C01R 118.50(18) . . ?
C022 C01P C025 119.15(17) . . ?
C01P C01R H01R 119.6 . . ?
C01W C01R C01P 120.90(18) . . ?
C01W C01R H01R 119.6 . . ?
P001 C01U H01U 110.4 . . ?
C01C C01U P001 110.92(13) . . ?
C01C C01U H01U 110.4 . . ?
C01C C01U C025 103.29(15) . . ?
C025 C01U P001 111.33(13) . . ?
C025 C01U H01U 110.4 . . ?
C02Z C01V P001 116.21(15) . . ?
C039 C01V P001 124.64(15) . . ?
C039 C01V C02Z 119.08(18) . . ?
C01R C01W H01W 120.5 . . ?
C01R C01W C02J 119.02(18) . . ?
C02J C01W H01W 120.5 . . ?
C019 C020 H020 120.0 . . ?
C02U C020 C019 119.94(19) . . ?
C02U C020 H020 120.0 . . ?
C01P C022 H022 119.4 . . ?
C02H C022 C01P 121.18(18) . . ?
C02H C022 H022 119.4 . . ?
N00T C024 C025 101.18(15) . . ?
N00T C024 C038 111.17(17) . . ?
N00T C024 C03H 110.35(17) . . ?
C038 C024 C025 108.39(16) . . ?
C03H C024 C025 112.30(16) . . ?
C03H C024 C038 112.86(17) . . ?
C01P C025 C01U 117.39(15) . . ?
C01P C025 C024 115.04(15) . . ?
C01P C025 H025 106.8 . . ?
C01U C025 C024 103.24(15) . . ?
C01U C025 H025 106.8 . . ?
C024 C025 H025 106.8 . . ?
C015 C02F H02F 119.9 . . ?
C03A C02F C015 120.28(19) . . ?
C03A C02F H02F 119.9 . . ?
C022 C02H H02H 120.7 . . ?
C02J C02H C022 118.64(18) . . ?
C02J C02H H02H 120.7 . . ?
C01W C02J Cl05 119.14(15) . . ?
C02H C02J Cl05 119.13(15) . . ?
C02H C02J C01W 121.72(18) . . ?
C020 C02U H02U 120.0 . . ?
C03A C02U C020 120.00(19) . . ?
C03A C02U H02U 120.0 . . ?
C038 C02V H02V 119.2 . . ?
C038 C02V C043 121.7(2) . . ?
C043 C02V H02V 119.2 . . ?
C01V C02Z H02Z 119.7 . . ?
C042 C02Z C01V 120.5(2) . . ?
C042 C02Z H02Z 119.7 . . ?
C024 C038 H038 118.4 . . ?
C02V C038 C024 123.3(2) . . ?
C02V C038 H038 118.4 . . ?
C01V C039 H039 120.0 . . ?
C01V C039 C03P 120.1(2) . . ?
C03P C039 H039 120.0 . . ?
C02F C03A H03A 119.9 . . ?
C02U C03A C02F 120.13(19) . . ?
C02U C03A H03A 119.9 . . ?
C024 C03H H03H 118.4 . . ?
C040 C03H C024 123.3(2) . . ?
C040 C03H H03H 118.4 . . ?
C03P C03L H03L 120.0 . . ?
C03P C03L C042 119.99(19) . . ?
C042 C03L H03L 120.0 . . ?
C039 C03P H03P 119.8 . . ?
C03L C03P C039 120.4(2) . . ?
C03L C03P H03P 119.8 . . ?
C03H C040 H040 119.2 . . ?
C03H C040 C043 121.6(2) . . ?
C043 C040 H040 119.2 . . ?
C02Z C042 H042 120.1 . . ?
C03L C042 C02Z 119.9(2) . . ?
C03L C042 H042 120.1 . . ?
O00Z C043 C02V 121.5(2) . . ?
O00Z C043 C040 121.7(2) . . ?
C02V C043 C040 116.8(2) . . ?
N00T C044 H04A 109.5 . . ?
N00T C044 H04B 109.5 . . ?
N00T C044 H04C 109.5 . . ?
H04A C044 H04B 109.5 . . ?
H04A C044 H04C 109.5 . . ?
H04B C044 H04C 109.5 . . ?
O00M P002 C018 110.75(9) . . ?
O00M P002 C01D 111.39(8) . . ?
O00M P002 C01O 114.22(8) . . ?
C018 P002 C01D 106.81(8) . . ?
C018 P002 C01O 104.59(9) . . ?
C01O P002 C01D 108.62(9) . . ?
C01X N00W C02C 114.72(16) . . ?
C01X N00W C03Y 122.36(17) . . ?
C03Y N00W C02C 121.50(17) . . ?
C023 C018 P002 122.74(15) . . ?
C02X C018 P002 117.44(15) . . ?
C02X C018 C023 119.83(18) . . ?
C01J C01A C02E 122.17(17) . . ?
C027 C01A C01J 118.48(17) . . ?
C027 C01A C02E 119.34(17) . . ?
P002 C01D H01D 110.6 . . ?
C01X C01D P002 110.24(13) . . ?
C01X C01D H01D 110.6 . . ?
C01X C01D C02E 103.18(14) . . ?
C02E C01D P002 111.54(13) . . ?
C02E C01D H01D 110.6 . . ?
C01J C01H H01H 120.5 . . ?
C02Y C01H H01H 120.5 . . ?
C02Y C01H C01J 119.05(18) . . ?
C01A C01J H01J 119.5 . . ?
C01H C01J C01A 121.02(18) . . ?
C01H C01J H01J 119.5 . . ?
C02M C01O P002 124.27(15) . . ?
C02M C01O C030 119.18(18) . . ?
C030 C01O P002 116.51(15) . . ?
O00R C01X N00W 125.40(18) . . ?
O00R C01X C01D 126.03(18) . . ?
N00W C01X C01D 108.57(16) . . ?
C027 C01Z H01Z 120.6 . . ?
C02Y C01Z H01Z 120.6 . . ?
C02Y C01Z C027 118.76(18) . . ?
C018 C023 H023 120.3 . . ?
C03I C023 C018 119.39(18) . . ?
C03I C023 H023 120.3 . . ?
C01A C027 H027 119.5 . . ?
C01Z C027 C01A 121.09(18) . . ?
C01Z C027 H027 119.5 . . ?
C02C C02A H02A 118.5 . . ?
C02G C02A H02A 118.5 . . ?
C02G C02A C02C 123.1(2) . . ?
N00W C02C C02A 110.98(16) . . ?
N00W C02C C02E 100.88(14) . . ?
N00W C02C C035 110.46(17) . . ?
C02A C02C C02E 108.54(16) . . ?
C035 C02C C02A 112.90(17) . . ?
C035 C02C C02E 112.45(16) . . ?
C01A C02E C01D 117.34(15) . . ?
C01A C02E C02C 114.71(15) . . ?
C01A C02E H02E 107.0 . . ?
C01D C02E C02C 103.23(14) . . ?
C01D C02E H02E 107.0 . . ?
C02C C02E H02E 107.0 . . ?
C02A C02G H02G 119.1 . . ?
C02A C02G C041 121.9(2) . . ?
C041 C02G H02G 119.1 . . ?
C01O C02M H02M 120.0 . . ?
C01O C02M C032 120.08(19) . . ?
C032 C02M H02M 120.0 . . ?
C018 C02X H02X 119.9 . . ?
C03M C02X C018 120.30(19) . . ?
C03M C02X H02X 119.9 . . ?
C01H C02Y Cl 118.96(15) . . ?
C01Z C02Y Cl 119.43(15) . . ?
C01Z C02Y C01H 121.60(18) . . ?
C01O C030 H030 119.8 . . ?
C03Q C030 C01O 120.3(2) . . ?
C03Q C030 H030 119.8 . . ?
C03I C031 H031 119.9 . . ?
C03M C031 H031 119.9 . . ?
C03M C031 C03I 120.20(19) . . ?
C02M C032 H032 119.8 . . ?
C03S C032 C02M 120.5(2) . . ?
C03S C032 H032 119.8 . . ?
C02C C035 H035 118.3 . . ?
C03O C035 C02C 123.3(2) . . ?
C03O C035 H035 118.3 . . ?
C023 C03I H03I 119.9 . . ?
C031 C03I C023 120.29(19) . . ?
C031 C03I H03I 119.9 . . ?
C02X C03M C031 119.98(19) . . ?
C02X C03M H03M 120.0 . . ?
C031 C03M H03M 120.0 . . ?
C035 C03O H03O 119.2 . . ?
C035 C03O C041 121.6(2) . . ?
C041 C03O H03O 119.2 . . ?
C030 C03Q H03Q 120.0 . . ?
C03S C03Q C030 120.1(2) . . ?
C03S C03Q H03Q 120.0 . . ?
C032 C03S C03Q 119.88(19) . . ?
C032 C03S H03S 120.1 . . ?
C03Q C03S H03S 120.1 . . ?
N00W C03Y H03B 109.5 . . ?
N00W C03Y H03C 109.5 . . ?
N00W C03Y H03D 109.5 . . ?
H03B C03Y H03C 109.5 . . ?
H03B C03Y H03D 109.5 . . ?
H03C C03Y H03D 109.5 . . ?
O00X C041 C02G 121.8(2) . . ?
O00X C041 C03O 121.6(2) . . ?
C02G C041 C03O 116.60(19) . . ?
Cl09 C047 H047 108.3 . . ?
Cl0A C047 Cl09 110.78(14) . . ?
Cl0A C047 Cl0I 111.08(15) . . ?
Cl0A C047 H047 108.3 . . ?
Cl0I C047 Cl09 110.08(15) . . ?
Cl0I C047 H047 108.3 . . ?
Cl0B C045 H045 108.1 . . ?
Cl0E C045 Cl0B 110.82(14) . . ?
Cl0E C045 H045 108.1 . . ?
Cl0J C045 Cl0B 110.33(15) . . ?
Cl0J C045 Cl0E 111.23(16) . . ?
Cl0J C045 H045 108.1 . . ?

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 C019 C020 C02U -174.91(15) . . . . ?
P001 C01U C025 C01P 86.34(18) . . . . ?
P001 C01U C025 C024 -145.95(13) . . . . ?
P001 C01V C02Z C042 175.70(16) . . . . ?
P001 C01V C039 C03P -175.19(15) . . . . ?
O00N P001 C019 C015 -173.53(15) . . . . ?
O00N P001 C019 C020 2.82(18) . . . . ?
O00N P001 C01U C01C -48.47(15) . . . . ?
O00N P001 C01U C025 65.96(15) . . . . ?
O00N P001 C01V C02Z -62.61(17) . . . . ?
O00N P001 C01V C039 114.12(17) . . . . ?
O00P C01C C01U P001 -45.3(2) . . . . ?
O00P C01C C01U C025 -164.7(2) . . . . ?
N00T C01C C01U P001 134.72(15) . . . . ?
N00T C01C C01U C025 15.3(2) . . . . ?
N00T C024 C025 C01P 157.73(16) . . . . ?
N00T C024 C025 C01U 28.57(18) . . . . ?
N00T C024 C038 C02V -133.6(2) . . . . ?
N00T C024 C03H C040 132.8(2) . . . . ?
C015 C019 C020 C02U 1.5(3) . . . . ?
C015 C02F C03A C02U 0.2(3) . . . . ?
C019 P001 C01U C01C -169.91(13) . . . . ?
C019 P001 C01U C025 -55.48(15) . . . . ?
C019 P001 C01V C02Z 59.54(17) . . . . ?
C019 P001 C01V C039 -123.73(17) . . . . ?
C019 C015 C02F C03A 0.7(3) . . . . ?
C019 C020 C02U C03A -0.6(3) . . . . ?
C01C N00T C024 C025 -21.1(2) . . . . ?
C01C N00T C024 C038 -136.01(19) . . . . ?
C01C N00T C024 C03H 98.0(2) . . . . ?
C01C C01U C025 C01P -154.57(16) . . . . ?
C01C C01U C025 C024 -26.86(18) . . . . ?
C01P C01R C01W C02J 0.3(3) . . . . ?
C01P C022 C02H C02J 0.4(3) . . . . ?
C01R C01P C022 C02H -1.7(3) . . . . ?
C01R C01P C025 C01U 46.0(2) . . . . ?
C01R C01P C025 C024 -75.7(2) . . . . ?
C01R C01W C02J Cl05 177.01(15) . . . . ?
C01R C01W C02J C02H -1.6(3) . . . . ?
C01U P001 C019 C015 -51.94(17) . . . . ?
C01U P001 C019 C020 124.41(15) . . . . ?
C01U P001 C01V C02Z 172.72(15) . . . . ?
C01U P001 C01V C039 -10.56(19) . . . . ?
C01V P001 C019 C015 63.48(17) . . . . ?
C01V P001 C019 C020 -120.17(15) . . . . ?
C01V P001 C01U C01C 76.84(14) . . . . ?
C01V P001 C01U C025 -168.73(13) . . . . ?
C01V C02Z C042 C03L 0.0(3) . . . . ?
C01V C039 C03P C03L -0.5(3) . . . . ?
C020 C02U C03A C02F -0.3(3) . . . . ?
C022 C01P C01R C01W 1.3(3) . . . . ?
C022 C01P C025 C01U -132.26(18) . . . . ?
C022 C01P C025 C024 106.0(2) . . . . ?
C022 C02H C02J Cl05 -177.40(15) . . . . ?
C022 C02H C02J C01W 1.2(3) . . . . ?
C024 N00T C01C O00P -175.9(2) . . . . ?
C024 N00T C01C C01U 4.1(2) . . . . ?
C024 C03H C040 C043 -2.5(3) . . . . ?
C025 C01P C01R C01W -177.06(17) . . . . ?
C025 C01P C022 C02H 176.71(18) . . . . ?
C025 C024 C038 C02V 116.0(2) . . . . ?
C025 C024 C03H C040 -115.1(2) . . . . ?
C02F C015 C019 P001 174.67(15) . . . . ?
C02F C015 C019 C020 -1.6(3) . . . . ?
C02Z C01V C039 C03P 1.5(3) . . . . ?
C038 C024 C025 C01P -85.3(2) . . . . ?
C038 C024 C025 C01U 145.54(16) . . . . ?
C038 C024 C03H C040 7.8(3) . . . . ?
C038 C02V C043 O00Z 179.0(2) . . . . ?
C038 C02V C043 C040 1.2(3) . . . . ?
C039 C01V C02Z C042 -1.2(3) . . . . ?
C03H C024 C025 C01P 40.1(2) . . . . ?
C03H C024 C025 C01U -89.08(19) . . . . ?
C03H C024 C038 C02V -9.0(3) . . . . ?
C03H C040 C043 O00Z 179.8(2) . . . . ?
C03H C040 C043 C02V -2.3(3) . . . . ?
C03P C03L C042 C02Z 0.9(3) . . . . ?
C042 C03L C03P C039 -0.7(3) . . . . ?
C043 C02V C038 C024 4.9(3) . . . . ?
C044 N00T C01C O00P -9.8(3) . . . . ?
C044 N00T C01C C01U 170.19(19) . . . . ?
C044 N00T C024 C025 172.62(19) . . . . ?
C044 N00T C024 C038 57.7(3) . . . . ?
C044 N00T C024 C03H -68.3(2) . . . . ?
P002 C018 C023 C03I -179.23(15) . . . . ?
P002 C018 C02X C03M -179.72(16) . . . . ?
P002 C01D C01X O00R 45.0(2) . . . . ?
P002 C01D C01X N00W -135.18(15) . . . . ?
P002 C01D C02E C01A -86.69(18) . . . . ?
P002 C01D C02E C02C 146.08(13) . . . . ?
P002 C01O C02M C032 176.56(15) . . . . ?
P002 C01O C030 C03Q -177.45(18) . . . . ?
O00M P002 C018 C023 173.83(15) . . . . ?
O00M P002 C018 C02X -6.44(18) . . . . ?
O00M P002 C01D C01X 47.24(15) . . . . ?
O00M P002 C01D C02E -66.76(14) . . . . ?
O00M P002 C01O C02M -108.77(17) . . . . ?
O00M P002 C01O C030 68.93(18) . . . . ?
N00W C02C C02E C01A -158.26(16) . . . . ?
N00W C02C C02E C01D -29.40(18) . . . . ?
N00W C02C C035 C03O -133.1(2) . . . . ?
C018 P002 C01D C01X 168.29(13) . . . . ?
C018 P002 C01D C02E 54.28(15) . . . . ?
C018 P002 C01O C02M 130.00(17) . . . . ?
C018 P002 C01O C030 -52.30(17) . . . . ?
C018 C023 C03I C031 -1.4(3) . . . . ?
C018 C02X C03M C031 -0.7(3) . . . . ?
C01D P002 C018 C023 52.38(18) . . . . ?
C01D P002 C018 C02X -127.90(15) . . . . ?
C01D P002 C01O C02M 16.23(19) . . . . ?
C01D P002 C01O C030 -166.07(15) . . . . ?
C01J C01A C027 C01Z 1.0(3) . . . . ?
C01J C01A C02E C01D -45.7(3) . . . . ?
C01J C01A C02E C02C 75.7(2) . . . . ?
C01J C01H C02Y Cl -178.54(15) . . . . ?
C01J C01H C02Y C01Z 0.7(3) . . . . ?
C01O P002 C018 C023 -62.67(17) . . . . ?
C01O P002 C018 C02X 117.06(16) . . . . ?
C01O P002 C01D C01X -79.41(14) . . . . ?
C01O P002 C01D C02E 166.59(12) . . . . ?
C01O C02M C032 C03S 0.6(3) . . . . ?
C01O C030 C03Q C03S 0.8(4) . . . . ?
C01X N00W C02C C02A 136.40(18) . . . . ?
C01X N00W C02C C02E 21.5(2) . . . . ?
C01X N00W C02C C035 -97.6(2) . . . . ?
C01X C01D C02E C01A 154.99(16) . . . . ?
C01X C01D C02E C02C 27.76(18) . . . . ?
C023 C018 C02X C03M 0.0(3) . . . . ?
C027 C01A C01J C01H -0.7(3) . . . . ?
C027 C01A C02E C01D 133.50(19) . . . . ?
C027 C01A C02E C02C -105.1(2) . . . . ?
C027 C01Z C02Y Cl 178.83(16) . . . . ?
C027 C01Z C02Y C01H -0.4(3) . . . . ?
C02A C02C C02E C01A 85.1(2) . . . . ?
C02A C02C C02E C01D -146.08(16) . . . . ?
C02A C02C C035 C03O -8.1(3) . . . . ?
C02A C02G C041 O00X -179.1(2) . . . . ?
C02A C02G C041 C03O -1.0(3) . . . . ?
C02C N00W C01X O00R 175.79(19) . . . . ?
C02C N00W C01X C01D -4.0(2) . . . . ?
C02C C02A C02G C041 -5.1(3) . . . . ?
C02C C035 C03O C041 2.8(3) . . . . ?
C02E C01A C01J C01H 178.53(17) . . . . ?
C02E C01A C027 C01Z -178.25(18) . . . . ?
C02E C01D C01X O00R 164.2(2) . . . . ?
C02E C01D C01X N00W -16.0(2) . . . . ?
C02E C02C C035 C03O 115.1(2) . . . . ?
C02G C02A C02C N00W 134.0(2) . . . . ?
C02G C02A C02C C02E -116.1(2) . . . . ?
C02G C02A C02C C035 9.3(3) . . . . ?
C02M C01O C030 C03Q 0.4(3) . . . . ?
C02M C032 C03S C03Q 0.5(3) . . . . ?
C02X C018 C023 C03I 1.0(3) . . . . ?
C02Y C01H C01J C01A -0.1(3) . . . . ?
C02Y C01Z C027 C01A -0.5(3) . . . . ?
C030 C01O C02M C032 -1.1(3) . . . . ?
C030 C03Q C03S C032 -1.2(4) . . . . ?
C035 C02C C02E C01A -40.6(2) . . . . ?
C035 C02C C02E C01D 88.28(18) . . . . ?
C035 C03O C041 O00X -179.7(2) . . . . ?
C035 C03O C041 C02G 2.2(3) . . . . ?
C03I C031 C03M C02X 0.3(3) . . . . ?
C03M C031 C03I C023 0.8(3) . . . . ?
C03Y N00W C01X O00R 9.2(3) . . . . ?
C03Y N00W C01X C01D -170.67(19) . . . . ?
C03Y N00W C02C C02A -56.8(3) . . . . ?
C03Y N00W C02C C02E -171.70(19) . . . . ?
C03Y N00W C02C C035 69.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
