# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_jjm-344
_database_code_depnum_ccdc_archive 'CCDC 2251917'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3'
_chemical_formula_sum            'C45 H39 O9 P3'
_chemical_formula_weight         816.67
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7038(4)
_cell_length_b                   21.6692(9)
_cell_length_c                   18.5069(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.236(3)
_cell_angle_gamma                90
_cell_volume                     3880.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.73
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1761 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.7655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.502
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_source_current           1.1
_diffrn_source_power             0.055
_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                5930
_reflns_number_total             7136
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.066
_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)+(0.0637P)²+0.8353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00I(H00C,H00D), C00N(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C010(H010), C012(H012), C013(H013), C017(H017), C019(H019), C01A(H01J),
 C01B(H01K), C01C(H01L), C01D(H01M), C01E(H01N), C01F(H01O), C01H(H01S),
 C01I(H01T), C01K(H01X), C01L(H01Y)
2.c Idealised Me refined as rotating group:
 C00Z(H00G,H00H,H00I), C011(H01A,H01B,H01C), C014(H01D,H01E,H01F), C018(H01G,
 H01H,H01I), C01G(H01P,H01Q,H01R), C01J(H01U,H01V,H01W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.59543(5) 0.48720(2) 0.74616(3) 0.02933(12) Uani 1 1 d . . . . .
P002 P 0.49767(5) 0.78467(2) 0.55394(3) 0.03131(13) Uani 1 1 d . . . . .
P003 P 0.48236(5) 0.77977(2) 0.94568(3) 0.03061(13) Uani 1 1 d . . . . .
O004 O 0.49731(13) 0.50087(5) 0.67519(7) 0.0305(3) Uani 1 1 d . . . . .
O005 O 0.41242(14) 0.71522(6) 0.96131(7) 0.0338(3) Uani 1 1 d . . . . .
O006 O 0.42720(14) 0.72098(6) 0.52946(7) 0.0337(3) Uani 1 1 d . . . . .
O007 O 0.50237(14) 0.50136(5) 0.81135(7) 0.0324(3) Uani 1 1 d . . . . .
O008 O 0.36802(13) 0.81412(6) 0.89370(7) 0.0328(3) Uani 1 1 d . . . . .
O009 O 0.72773(14) 0.51983(6) 0.74860(8) 0.0405(3) Uani 1 1 d . . . . .
O00A O 0.38339(14) 0.81800(6) 0.59771(7) 0.0340(3) Uani 1 1 d . . . . .
O00B O 0.61726(15) 0.77540(7) 0.91645(9) 0.0420(3) Uani 1 1 d . . . . .
O00C O 0.63205(15) 0.77973(6) 0.59436(9) 0.0421(3) Uani 1 1 d . . . . .
C00D C 0.28177(18) 0.70873(8) 0.65530(10) 0.0287(4) Uani 1 1 d . . . . .
H00A H 0.2069 0.6879 0.6795 0.034 Uiso 1 1 calc R U . . .
H00B H 0.2393 0.7277 0.6103 0.034 Uiso 1 1 calc R U . . .
C00E C 0.38269(18) 0.65956(8) 0.63384(10) 0.0276(4) Uani 1 1 d . . . . .
C00F C 0.33806(17) 0.76056(8) 0.70465(10) 0.0277(4) Uani 1 1 d . . . . .
C00G C 0.40170(17) 0.60349(8) 0.67151(10) 0.0272(4) Uani 1 1 d . . . . .
C00H C 0.33361(18) 0.75958(8) 0.78046(10) 0.0285(4) Uani 1 1 d . . . . .
C00I C 0.27404(18) 0.70636(8) 0.82144(10) 0.0290(4) Uani 1 1 d . . . . .
H00C H 0.2018 0.6862 0.7891 0.035 Uiso 1 1 calc R U . . .
H00D H 0.2282 0.7235 0.8631 0.035 Uiso 1 1 calc R U . . .
C00J C 0.40000(18) 0.60275(8) 0.81129(10) 0.0280(4) Uani 1 1 d . . . . .
C00K C 0.55677(18) 0.56763(8) 0.58009(10) 0.0293(4) Uani 1 1 d . . . . .
C00L C 0.48780(18) 0.55977(8) 0.64281(10) 0.0279(4) Uani 1 1 d . . . . .
C00M C 0.55709(19) 0.56592(8) 0.91342(10) 0.0316(4) Uani 1 1 d . . . . .
C00N C 0.32584(18) 0.58735(8) 0.73818(10) 0.0285(4) Uani 1 1 d . . . . .
H00E H 0.2359 0.6091 0.7346 0.034 Uiso 1 1 calc R U . . .
H00F H 0.3061 0.5425 0.7370 0.034 Uiso 1 1 calc R U . . .
C00O C 0.53506(19) 0.62281(8) 0.54175(10) 0.0303(4) Uani 1 1 d . . . . .
C00P C 0.37603(18) 0.65707(8) 0.84990(10) 0.0282(4) Uani 1 1 d . . . . .
C00Q C 0.37494(19) 0.81295(8) 0.81812(10) 0.0309(4) Uani 1 1 d . . . . .
C00R C 0.48964(19) 0.55917(8) 0.84483(10) 0.0297(4) Uani 1 1 d . . . . .
C00S C 0.45090(19) 0.66692(8) 0.57076(10) 0.0296(4) Uani 1 1 d . . . . .
C00T C 0.5303(2) 0.61928(9) 0.95233(11) 0.0329(4) Uani 1 1 d . . . . .
C00U C 0.47497(19) 0.82343(8) 1.02664(11) 0.0317(4) Uani 1 1 d . . . . .
C00V C 0.44169(19) 0.66308(8) 0.91901(10) 0.0301(4) Uani 1 1 d . . . . .
C00W C 0.4889(2) 0.82924(8) 0.47293(11) 0.0327(4) Uani 1 1 d . . . . .
C00X C 0.38397(19) 0.81452(8) 0.67341(10) 0.0317(4) Uani 1 1 d . . . . .
C00Y C 0.59861(19) 0.40538(8) 0.74761(10) 0.0311(4) Uani 1 1 d . . . . .
C00Z C 0.6507(2) 0.51776(9) 0.55527(11) 0.0368(4) Uani 1 1 d . . . . .
H00G H 0.7468 0.5279 0.5708 0.055 Uiso 1 1 calc R U . . .
H00H H 0.6404 0.5147 0.5023 0.055 Uiso 1 1 calc R U . . .
H00I H 0.6261 0.4782 0.5765 0.055 Uiso 1 1 calc R U . . .
C010 C 0.3777(2) 0.82482(9) 0.42106(11) 0.0363(4) Uani 1 1 d . . . . .
H010 H 0.3081 0.7945 0.4256 0.044 Uiso 1 1 calc R U . . .
C011 C 0.5964(2) 0.63411(9) 0.47053(12) 0.0411(5) Uani 1 1 d . . . . .
H01A H 0.6902 0.6170 0.4724 0.062 Uiso 1 1 calc R U . . .
H01B H 0.6000 0.6786 0.4613 0.062 Uiso 1 1 calc R U . . .
H01C H 0.5391 0.6140 0.4315 0.062 Uiso 1 1 calc R U . . .
C012 C 0.3799(2) 0.81285(10) 1.07762(11) 0.0373(4) Uani 1 1 d . . . . .
H012 H 0.3214 0.7777 1.0738 0.045 Uiso 1 1 calc R U . . .
C013 C 0.5634(2) 0.87421(9) 1.03391(12) 0.0393(5) Uani 1 1 d . . . . .
H013 H 0.6303 0.8809 0.9997 0.047 Uiso 1 1 calc R U . . .
C014 C 0.6551(2) 0.51681(9) 0.94456(12) 0.0398(5) Uani 1 1 d . . . . .
H01D H 0.6588 0.4827 0.9099 0.060 Uiso 1 1 calc R U . . .
H01E H 0.6224 0.5013 0.9900 0.060 Uiso 1 1 calc R U . . .
H01F H 0.7476 0.5345 0.9539 0.060 Uiso 1 1 calc R U . . .
C015 C 0.4138(2) 0.86760(9) 0.78636(12) 0.0399(5) Uani 1 1 d . . . . .
C016 C 0.4203(2) 0.86827(9) 0.71110(12) 0.0406(5) Uani 1 1 d . . . . .
C017 C 0.5917(2) 0.87316(9) 0.46573(13) 0.0416(5) Uani 1 1 d . . . . .
H017 H 0.6679 0.8758 0.5009 0.050 Uiso 1 1 calc R U . . .
C018 C 0.5908(2) 0.62933(10) 1.02856(12) 0.0444(5) Uani 1 1 d . . . . .
H01G H 0.6059 0.5894 1.0526 0.067 Uiso 1 1 calc R U . . .
H01H H 0.5269 0.6541 1.0552 0.067 Uiso 1 1 calc R U . . .
H01I H 0.6791 0.6511 1.0275 0.067 Uiso 1 1 calc R U . . .
C019 C 0.3700(2) 0.86530(10) 0.36263(12) 0.0431(5) Uani 1 1 d . . . . .
H019 H 0.2947 0.8627 0.3269 0.052 Uiso 1 1 calc R U . . .
C01A C 0.4712(3) 0.90929(9) 0.35625(12) 0.0448(5) Uani 1 1 d . . . . .
H01J H 0.4643 0.9372 0.3166 0.054 Uiso 1 1 calc R U . . .
C01B C 0.4562(3) 0.90521(10) 1.14037(12) 0.0474(6) Uani 1 1 d . . . . .
H01K H 0.4476 0.9337 1.1787 0.057 Uiso 1 1 calc R U . . .
C01C C 0.5535(2) 0.91508(9) 1.09127(13) 0.0463(5) Uani 1 1 d . . . . .
H01L H 0.6137 0.9496 1.0965 0.056 Uiso 1 1 calc R U . . .
C01D C 0.5006(2) 0.37117(10) 0.77986(15) 0.0465(5) Uani 1 1 d . . . . .
H01M H 0.4278 0.3914 0.8021 0.056 Uiso 1 1 calc R U . . .
C01E C 0.5825(3) 0.91300(10) 0.40709(14) 0.0479(5) Uani 1 1 d . . . . .
H01N H 0.6527 0.9429 0.4018 0.057 Uiso 1 1 calc R U . . .
C01F C 0.3713(2) 0.85431(11) 1.13435(12) 0.0450(5) Uani 1 1 d . . . . .
H01O H 0.3062 0.8475 1.1694 0.054 Uiso 1 1 calc R U . . .
C01G C 0.4424(3) 0.92454(10) 0.83243(14) 0.0550(6) Uani 1 1 d . . . . .
H01P H 0.4702 0.9121 0.8823 0.083 Uiso 1 1 calc R U . . .
H01Q H 0.3587 0.9499 0.8319 0.083 Uiso 1 1 calc R U . . .
H01R H 0.5169 0.9485 0.8129 0.083 Uiso 1 1 calc R U . . .
C01H C 0.6098(3) 0.27803(10) 0.74634(15) 0.0595(7) Uani 1 1 d . . . . .
H01S H 0.6125 0.2342 0.7452 0.071 Uiso 1 1 calc R U . . .
C01I C 0.5078(3) 0.30739(11) 0.78005(18) 0.0574(6) Uani 1 1 d . . . . .
H01T H 0.4416 0.2840 0.8037 0.069 Uiso 1 1 calc R U . . .
C01J C 0.4615(4) 0.92528(11) 0.67145(15) 0.0658(8) Uani 1 1 d . . . . .
H01U H 0.5586 0.9349 0.6851 0.099 Uiso 1 1 calc R U . . .
H01V H 0.4035 0.9600 0.6843 0.099 Uiso 1 1 calc R U . . .
H01W H 0.4493 0.9181 0.6191 0.099 Uiso 1 1 calc R U . . .
C01K C 0.7020(3) 0.37500(12) 0.7155(2) 0.0773(10) Uani 1 1 d . . . . .
H01X H 0.7711 0.3981 0.6937 0.093 Uiso 1 1 calc R U . . .
C01L C 0.7070(4) 0.31107(14) 0.7145(2) 0.0951(14) Uani 1 1 d . . . . .
H01Y H 0.7784 0.2905 0.6915 0.114 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 O004 1.5921(14) . ?
P001 O007 1.5894(14) . ?
P001 O009 1.4634(14) . ?
P001 C00Y 1.7735(18) . ?
P002 O006 1.5912(13) . ?
P002 O00A 1.5938(14) . ?
P002 O00C 1.4585(15) . ?
P002 C00W 1.780(2) . ?
P003 O005 1.5906(14) . ?
P003 O008 1.5978(14) . ?
P003 O00B 1.4559(15) . ?
P003 C00U 1.7780(19) . ?
O004 C00L 1.410(2) . ?
O005 C00V 1.415(2) . ?
O006 C00S 1.408(2) . ?
O007 C00R 1.407(2) . ?
O008 C00Q 1.406(2) . ?
O00A C00X 1.403(2) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00E 1.520(2) . ?
C00D C00F 1.523(2) . ?
C00E C00G 1.406(2) . ?
C00E C00S 1.393(3) . ?
C00F C00H 1.407(3) . ?
C00F C00X 1.392(3) . ?
C00G C00L 1.394(3) . ?
C00G C00N 1.523(3) . ?
C00H C00I 1.518(2) . ?
C00H C00Q 1.394(3) . ?
C00I H00C 0.9900 . ?
C00I H00D 0.9900 . ?
C00I C00P 1.523(2) . ?
C00J C00N 1.522(2) . ?
C00J C00P 1.405(2) . ?
C00J C00R 1.398(3) . ?
C00K C00L 1.393(3) . ?
C00K C00O 1.398(3) . ?
C00K C00Z 1.507(3) . ?
C00M C00R 1.392(3) . ?
C00M C00T 1.397(3) . ?
C00M C014 1.513(3) . ?
C00N H00E 0.9900 . ?
C00N H00F 0.9900 . ?
C00O C00S 1.390(3) . ?
C00O C011 1.506(3) . ?
C00P C00V 1.392(3) . ?
C00Q C015 1.387(3) . ?
C00T C00V 1.393(3) . ?
C00T C018 1.503(3) . ?
C00U C012 1.386(3) . ?
C00U C013 1.396(3) . ?
C00W C010 1.393(3) . ?
C00W C017 1.393(3) . ?
C00X C016 1.389(3) . ?
C00Y C01D 1.376(3) . ?
C00Y C01K 1.371(3) . ?
C00Z H00G 0.9800 . ?
C00Z H00H 0.9800 . ?
C00Z H00I 0.9800 . ?
C010 H010 0.9500 . ?
C010 C019 1.390(3) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 0.9500 . ?
C012 C01F 1.389(3) . ?
C013 H013 0.9500 . ?
C013 C01C 1.391(3) . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 C016 1.399(3) . ?
C015 C01G 1.514(3) . ?
C016 C01J 1.506(3) . ?
C017 H017 0.9500 . ?
C017 C01E 1.384(3) . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01A 1.380(3) . ?
C01A H01J 0.9500 . ?
C01A C01E 1.381(4) . ?
C01B H01K 0.9500 . ?
C01B C01C 1.375(4) . ?
C01B C01F 1.376(3) . ?
C01C H01L 0.9500 . ?
C01D H01M 0.9500 . ?
C01D C01I 1.384(3) . ?
C01E H01N 0.9500 . ?
C01F H01O 0.9500 . ?
C01G H01P 0.9800 . ?
C01G H01Q 0.9800 . ?
C01G H01R 0.9800 . ?
C01H H01S 0.9500 . ?
C01H C01I 1.365(4) . ?
C01H C01L 1.354(4) . ?
C01I H01T 0.9500 . ?
C01J H01U 0.9800 . ?
C01J H01V 0.9800 . ?
C01J H01W 0.9800 . ?
C01K H01X 0.9500 . ?
C01K C01L 1.386(4) . ?
C01L H01Y 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 C00Y 101.96(8) . . ?
O007 P001 O004 104.58(7) . . ?
O007 P001 C00Y 101.06(8) . . ?
O009 P001 O004 113.91(8) . . ?
O009 P001 O007 115.44(8) . . ?
O009 P001 C00Y 117.92(9) . . ?
O006 P002 O00A 103.72(7) . . ?
O006 P002 C00W 103.76(8) . . ?
O00A P002 C00W 100.97(8) . . ?
O00C P002 O006 115.56(8) . . ?
O00C P002 O00A 113.70(9) . . ?
O00C P002 C00W 117.21(9) . . ?
O005 P003 O008 103.45(7) . . ?
O005 P003 C00U 105.68(8) . . ?
O008 P003 C00U 100.95(8) . . ?
O00B P003 O005 114.70(8) . . ?
O00B P003 O008 114.22(9) . . ?
O00B P003 C00U 116.17(9) . . ?
C00L O004 P001 122.37(11) . . ?
C00V O005 P003 119.71(12) . . ?
C00S O006 P002 121.16(12) . . ?
C00R O007 P001 125.42(11) . . ?
C00Q O008 P003 120.57(11) . . ?
C00X O00A P002 122.12(11) . . ?
H00A C00D H00B 107.2 . . ?
C00E C00D H00A 107.9 . . ?
C00E C00D H00B 107.9 . . ?
C00E C00D C00F 117.65(14) . . ?
C00F C00D H00A 107.9 . . ?
C00F C00D H00B 107.9 . . ?
C00G C00E C00D 122.66(17) . . ?
C00S C00E C00D 119.61(16) . . ?
C00S C00E C00G 117.47(16) . . ?
C00H C00F C00D 123.42(16) . . ?
C00X C00F C00D 118.81(16) . . ?
C00X C00F C00H 117.45(16) . . ?
C00E C00G C00N 123.12(16) . . ?
C00L C00G C00E 117.30(17) . . ?
C00L C00G C00N 119.45(16) . . ?
C00F C00H C00I 123.40(16) . . ?
C00Q C00H C00F 117.21(17) . . ?
C00Q C00H C00I 119.12(17) . . ?
C00H C00I H00C 108.2 . . ?
C00H C00I H00D 108.2 . . ?
C00H C00I C00P 116.34(15) . . ?
H00C C00I H00D 107.4 . . ?
C00P C00I H00C 108.2 . . ?
C00P C00I H00D 108.2 . . ?
C00P C00J C00N 123.41(16) . . ?
C00R C00J C00N 118.98(16) . . ?
C00R C00J C00P 117.45(17) . . ?
C00L C00K C00O 117.63(17) . . ?
C00L C00K C00Z 120.35(17) . . ?
C00O C00K C00Z 122.02(17) . . ?
C00G C00L O004 118.39(16) . . ?
C00K C00L O004 116.39(15) . . ?
C00K C00L C00G 124.97(16) . . ?
C00R C00M C00T 117.65(17) . . ?
C00R C00M C014 120.90(17) . . ?
C00T C00M C014 121.45(18) . . ?
C00G C00N H00E 108.2 . . ?
C00G C00N H00F 108.2 . . ?
C00J C00N C00G 116.40(14) . . ?
C00J C00N H00E 108.2 . . ?
C00J C00N H00F 108.2 . . ?
H00E C00N H00F 107.3 . . ?
C00K C00O C011 121.91(17) . . ?
C00S C00O C00K 117.56(17) . . ?
C00S C00O C011 120.51(17) . . ?
C00J C00P C00I 122.62(16) . . ?
C00V C00P C00I 119.58(16) . . ?
C00V C00P C00J 117.63(16) . . ?
C00H C00Q O008 118.65(16) . . ?
C015 C00Q O008 116.16(16) . . ?
C015 C00Q C00H 125.02(19) . . ?
C00J C00R O007 118.55(16) . . ?
C00M C00R O007 116.39(15) . . ?
C00M C00R C00J 124.69(16) . . ?
C00E C00S O006 118.77(16) . . ?
C00O C00S O006 116.05(17) . . ?
C00O C00S C00E 125.02(17) . . ?
C00M C00T C018 121.93(18) . . ?
C00V C00T C00M 117.91(18) . . ?
C00V C00T C018 120.14(18) . . ?
C012 C00U P003 123.76(15) . . ?
C012 C00U C013 120.01(19) . . ?
C013 C00U P003 115.97(16) . . ?
C00P C00V O005 119.07(16) . . ?
C00P C00V C00T 124.64(17) . . ?
C00T C00V O005 116.19(17) . . ?
C010 C00W P002 121.98(15) . . ?
C017 C00W P002 117.46(16) . . ?
C017 C00W C010 120.32(19) . . ?
C00F C00X O00A 118.82(16) . . ?
C016 C00X O00A 116.01(17) . . ?
C016 C00X C00F 124.94(19) . . ?
C01D C00Y P001 122.23(15) . . ?
C01K C00Y P001 119.07(16) . . ?
C01K C00Y C01D 118.71(19) . . ?
C00K C00Z H00G 109.5 . . ?
C00K C00Z H00H 109.5 . . ?
C00K C00Z H00I 109.5 . . ?
H00G C00Z H00H 109.5 . . ?
H00G C00Z H00I 109.5 . . ?
H00H C00Z H00I 109.5 . . ?
C00W C010 H010 120.4 . . ?
C019 C010 C00W 119.14(19) . . ?
C019 C010 H010 120.4 . . ?
C00O C011 H01A 109.5 . . ?
C00O C011 H01B 109.5 . . ?
C00O C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00U C012 H012 120.4 . . ?
C00U C012 C01F 119.2(2) . . ?
C01F C012 H012 120.4 . . ?
C00U C013 H013 120.0 . . ?
C01C C013 C00U 119.9(2) . . ?
C01C C013 H013 120.0 . . ?
C00M C014 H01D 109.5 . . ?
C00M C014 H01E 109.5 . . ?
C00M C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00Q C015 C016 117.68(17) . . ?
C00Q C015 C01G 120.1(2) . . ?
C016 C015 C01G 122.17(19) . . ?
C00X C016 C015 117.56(18) . . ?
C00X C016 C01J 120.6(2) . . ?
C015 C016 C01J 121.78(19) . . ?
C00W C017 H017 120.1 . . ?
C01E C017 C00W 119.7(2) . . ?
C01E C017 H017 120.1 . . ?
C00T C018 H01G 109.5 . . ?
C00T C018 H01H 109.5 . . ?
C00T C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C010 C019 H019 119.8 . . ?
C01A C019 C010 120.3(2) . . ?
C01A C019 H019 119.8 . . ?
C019 C01A H01J 119.8 . . ?
C019 C01A C01E 120.5(2) . . ?
C01E C01A H01J 119.8 . . ?
C01C C01B H01K 119.7 . . ?
C01C C01B C01F 120.5(2) . . ?
C01F C01B H01K 119.7 . . ?
C013 C01C H01L 120.2 . . ?
C01B C01C C013 119.6(2) . . ?
C01B C01C H01L 120.2 . . ?
C00Y C01D H01M 119.9 . . ?
C00Y C01D C01I 120.2(2) . . ?
C01I C01D H01M 119.9 . . ?
C017 C01E H01N 120.0 . . ?
C01A C01E C017 120.0(2) . . ?
C01A C01E H01N 120.0 . . ?
C012 C01F H01O 119.6 . . ?
C01B C01F C012 120.7(2) . . ?
C01B C01F H01O 119.6 . . ?
C015 C01G H01P 109.5 . . ?
C015 C01G H01Q 109.5 . . ?
C015 C01G H01R 109.5 . . ?
H01P C01G H01Q 109.5 . . ?
H01P C01G H01R 109.5 . . ?
H01Q C01G H01R 109.5 . . ?
C01I C01H H01S 119.8 . . ?
C01L C01H H01S 119.8 . . ?
C01L C01H C01I 120.3(2) . . ?
C01D C01I H01T 119.9 . . ?
C01H C01I C01D 120.2(2) . . ?
C01H C01I H01T 119.9 . . ?
C016 C01J H01U 109.5 . . ?
C016 C01J H01V 109.5 . . ?
C016 C01J H01W 109.5 . . ?
H01U C01J H01V 109.5 . . ?
H01U C01J H01W 109.5 . . ?
H01V C01J H01W 109.5 . . ?
C00Y C01K H01X 119.6 . . ?
C00Y C01K C01L 120.9(3) . . ?
C01L C01K H01X 119.6 . . ?
C01H C01L C01K 119.7(3) . . ?
C01H C01L H01Y 120.1 . . ?
C01K C01L H01Y 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 O004 C00L C00G -81.97(18) . . . . ?
P001 O004 C00L C00K 103.58(16) . . . . ?
P001 O007 C00R C00J 80.9(2) . . . . ?
P001 O007 C00R C00M -105.87(17) . . . . ?
P001 C00Y C01D C01I -179.6(2) . . . . ?
P001 C00Y C01K C01L -179.0(3) . . . . ?
P002 O006 C00S C00E 77.08(19) . . . . ?
P002 O006 C00S C00O -107.14(16) . . . . ?
P002 O00A C00X C00F -76.8(2) . . . . ?
P002 O00A C00X C016 108.50(18) . . . . ?
P002 C00W C010 C019 173.47(16) . . . . ?
P002 C00W C017 C01E -173.86(17) . . . . ?
P003 O005 C00V C00P -78.35(19) . . . . ?
P003 O005 C00V C00T 105.11(17) . . . . ?
P003 O008 C00Q C00H 77.15(19) . . . . ?
P003 O008 C00Q C015 -107.33(17) . . . . ?
P003 C00U C012 C01F -171.92(15) . . . . ?
P003 C00U C013 C01C 172.59(16) . . . . ?
O004 P001 O007 C00R -88.93(15) . . . . ?
O004 P001 C00Y C01D -87.04(19) . . . . ?
O004 P001 C00Y C01K 92.9(2) . . . . ?
O005 P003 O008 C00Q -96.81(14) . . . . ?
O005 P003 C00U C012 -23.55(18) . . . . ?
O005 P003 C00U C013 162.38(14) . . . . ?
O006 P002 O00A C00X 95.69(14) . . . . ?
O006 P002 C00W C010 34.84(18) . . . . ?
O006 P002 C00W C017 -150.74(16) . . . . ?
O007 P001 O004 C00L 89.30(14) . . . . ?
O007 P001 C00Y C01D 20.6(2) . . . . ?
O007 P001 C00Y C01K -159.4(2) . . . . ?
O008 P003 O005 C00V 95.61(14) . . . . ?
O008 P003 C00U C012 83.93(17) . . . . ?
O008 P003 C00U C013 -90.15(15) . . . . ?
O008 C00Q C015 C016 -179.31(17) . . . . ?
O008 C00Q C015 C01G -1.6(3) . . . . ?
O009 P001 O004 C00L -37.64(16) . . . . ?
O009 P001 O007 C00R 37.05(17) . . . . ?
O009 P001 C00Y C01D 147.43(18) . . . . ?
O009 P001 C00Y C01K -32.6(3) . . . . ?
O00A P002 O006 C00S -94.84(15) . . . . ?
O00A P002 C00W C010 -72.40(17) . . . . ?
O00A P002 C00W C017 102.03(16) . . . . ?
O00A C00X C016 C015 176.19(18) . . . . ?
O00A C00X C016 C01J -2.3(3) . . . . ?
O00B P003 O005 C00V -29.44(17) . . . . ?
O00B P003 O008 C00Q 28.54(16) . . . . ?
O00B P003 C00U C012 -151.97(16) . . . . ?
O00B P003 C00U C013 33.95(18) . . . . ?
O00C P002 O006 C00S 30.28(17) . . . . ?
O00C P002 O00A C00X -30.62(16) . . . . ?
O00C P002 C00W C010 163.55(15) . . . . ?
O00C P002 C00W C017 -22.03(19) . . . . ?
C00D C00E C00G C00L 174.35(15) . . . . ?
C00D C00E C00G C00N -1.5(3) . . . . ?
C00D C00E C00S O006 1.8(2) . . . . ?
C00D C00E C00S C00O -173.54(16) . . . . ?
C00D C00F C00H C00I 0.9(3) . . . . ?
C00D C00F C00H C00Q -173.11(16) . . . . ?
C00D C00F C00X O00A -3.3(2) . . . . ?
C00D C00F C00X C016 170.97(18) . . . . ?
C00E C00D C00F C00H -94.8(2) . . . . ?
C00E C00D C00F C00X 91.8(2) . . . . ?
C00E C00G C00L O004 -173.52(14) . . . . ?
C00E C00G C00L C00K 0.4(3) . . . . ?
C00E C00G C00N C00J -93.4(2) . . . . ?
C00F C00D C00E C00G 94.7(2) . . . . ?
C00F C00D C00E C00S -91.3(2) . . . . ?
C00F C00H C00I C00P 93.4(2) . . . . ?
C00F C00H C00Q O008 178.22(15) . . . . ?
C00F C00H C00Q C015 3.1(3) . . . . ?
C00F C00X C016 C015 1.8(3) . . . . ?
C00F C00X C016 C01J -176.7(2) . . . . ?
C00G C00E C00S O006 176.13(15) . . . . ?
C00G C00E C00S C00O 0.8(3) . . . . ?
C00H C00F C00X O00A -177.00(15) . . . . ?
C00H C00F C00X C016 -2.8(3) . . . . ?
C00H C00I C00P C00J -94.5(2) . . . . ?
C00H C00I C00P C00V 90.3(2) . . . . ?
C00H C00Q C015 C016 -4.1(3) . . . . ?
C00H C00Q C015 C01G 173.6(2) . . . . ?
C00I C00H C00Q O008 3.9(2) . . . . ?
C00I C00H C00Q C015 -171.14(18) . . . . ?
C00I C00P C00V O005 -0.3(2) . . . . ?
C00I C00P C00V C00T 175.97(17) . . . . ?
C00J C00P C00V O005 -175.69(15) . . . . ?
C00J C00P C00V C00T 0.5(3) . . . . ?
C00K C00O C00S O006 -177.78(15) . . . . ?
C00K C00O C00S C00E -2.3(3) . . . . ?
C00L C00G C00N C00J 90.87(19) . . . . ?
C00L C00K C00O C00S 2.7(2) . . . . ?
C00L C00K C00O C011 -175.57(17) . . . . ?
C00M C00T C00V O005 177.36(16) . . . . ?
C00M C00T C00V C00P 1.0(3) . . . . ?
C00N C00G C00L O004 2.5(2) . . . . ?
C00N C00G C00L C00K 176.39(16) . . . . ?
C00N C00J C00P C00I -0.8(3) . . . . ?
C00N C00J C00P C00V 174.49(16) . . . . ?
C00N C00J C00R O007 -3.2(2) . . . . ?
C00N C00J C00R C00M -175.91(17) . . . . ?
C00O C00K C00L O004 172.10(15) . . . . ?
C00O C00K C00L C00G -1.9(3) . . . . ?
C00P C00J C00N C00G 96.3(2) . . . . ?
C00P C00J C00R O007 172.35(15) . . . . ?
C00P C00J C00R C00M -0.3(3) . . . . ?
C00Q C00H C00I C00P -92.7(2) . . . . ?
C00Q C015 C016 C00X 1.5(3) . . . . ?
C00Q C015 C016 C01J -179.9(2) . . . . ?
C00R C00J C00N C00G -88.3(2) . . . . ?
C00R C00J C00P C00I -176.18(16) . . . . ?
C00R C00J C00P C00V -0.9(2) . . . . ?
C00R C00M C00T C00V -2.2(3) . . . . ?
C00R C00M C00T C018 176.19(18) . . . . ?
C00S C00E C00G C00L 0.2(2) . . . . ?
C00S C00E C00G C00N -175.60(15) . . . . ?
C00T C00M C00R O007 -170.93(16) . . . . ?
C00T C00M C00R C00J 1.9(3) . . . . ?
C00U P003 O005 C00V -158.73(13) . . . . ?
C00U P003 O008 C00Q 153.97(14) . . . . ?
C00U C012 C01F C01B -0.3(3) . . . . ?
C00U C013 C01C C01B -0.2(3) . . . . ?
C00W P002 O006 C00S 160.00(14) . . . . ?
C00W P002 O00A C00X -157.05(14) . . . . ?
C00W C010 C019 C01A -0.1(3) . . . . ?
C00W C017 C01E C01A 0.4(3) . . . . ?
C00X C00F C00H C00I 174.33(16) . . . . ?
C00X C00F C00H C00Q 0.3(2) . . . . ?
C00Y P001 O004 C00L -165.77(14) . . . . ?
C00Y P001 O007 C00R 165.47(15) . . . . ?
C00Y C01D C01I C01H -2.0(4) . . . . ?
C00Y C01K C01L C01H -0.9(7) . . . . ?
C00Z C00K C00L O004 -7.8(2) . . . . ?
C00Z C00K C00L C00G 178.21(16) . . . . ?
C00Z C00K C00O C00S -177.42(16) . . . . ?
C00Z C00K C00O C011 4.3(3) . . . . ?
C010 C00W C017 C01E 0.7(3) . . . . ?
C010 C019 C01A C01E 1.1(3) . . . . ?
C011 C00O C00S O006 0.5(2) . . . . ?
C011 C00O C00S C00E 176.02(17) . . . . ?
C012 C00U C013 C01C -1.7(3) . . . . ?
C013 C00U C012 C01F 1.9(3) . . . . ?
C014 C00M C00R O007 8.7(3) . . . . ?
C014 C00M C00R C00J -178.51(18) . . . . ?
C014 C00M C00T C00V 178.24(18) . . . . ?
C014 C00M C00T C018 -3.4(3) . . . . ?
C017 C00W C010 C019 -0.8(3) . . . . ?
C018 C00T C00V O005 -1.0(3) . . . . ?
C018 C00T C00V C00P -177.33(19) . . . . ?
C019 C01A C01E C017 -1.2(3) . . . . ?
C01C C01B C01F C012 -1.6(3) . . . . ?
C01D C00Y C01K C01L 0.9(5) . . . . ?
C01F C01B C01C C013 1.8(3) . . . . ?
C01G C015 C016 C00X -176.2(2) . . . . ?
C01G C015 C016 C01J 2.4(4) . . . . ?
C01I C01H C01L C01K -0.6(6) . . . . ?
C01K C00Y C01D C01I 0.5(4) . . . . ?
C01L C01H C01I C01D 2.1(5) . . . . ?

_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_1a
_database_code_depnum_ccdc_archive 'CCDC 2251918'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C6 H10 O2'
_chemical_formula_sum            'C51 H49 O11 P3'
_chemical_formula_weight         930.81
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5934(4)
_cell_length_b                   16.0924(6)
_cell_length_c                   16.5046(7)
_cell_angle_alpha                61.5030(10)
_cell_angle_beta                 88.680(2)
_cell_angle_gamma                84.590(2)
_cell_volume                     2228.61(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.421
_cell_measurement_theta_min      2.462
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.9321.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7982
_reflns_number_total             10236
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.066
_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)+(0.1036P)²+1.9331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01S-C01O
 1.5 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00T(H00C,H00D), C00U(H00E,H00F), C01R(H3,HD), C01T(H4,HE)
3.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C014(H014), C015(H015), C016(H016), C018(H018), C019(H019),
 C01B(H01J), C01D(H01N), C01E(H01O), C01G(H01S), C01H(H01T), C01I(H01U),
 C01L(H01V), C01N(H01Z), C01Q(H01)
3.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01A(H01G,H01H,H01I), C01C(H01K,
 H01L,H01M), C01F(H01P,H01Q,H01R), C01M(H01W,H01X,H01Y), C01O(H1,H,HA), C01P(H2,
 HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.33014(6) 0.23775(4) 0.57734(4) 0.02620(16) Uani 1 1 d . . . . .
P002 P 0.18476(7) 0.73985(4) 0.22013(5) 0.02831(16) Uani 1 1 d . . . . .
P003 P 0.31527(7) 0.35162(5) 0.09715(4) 0.02936(16) Uani 1 1 d . . . . .
O004 O 0.44784(18) 0.19824(12) 0.53195(12) 0.0287(4) Uani 1 1 d . . . . .
O005 O 0.39382(19) 0.32616(12) 0.57497(12) 0.0292(4) Uani 1 1 d . . . . .
O006 O 0.28592(18) 0.69800(11) 0.30832(12) 0.0301(4) Uani 1 1 d . . . . .
O007 O 0.43845(19) 0.28505(13) 0.16721(12) 0.0316(4) Uani 1 1 d . . . . .
O008 O 0.37309(19) 0.45304(13) 0.04682(12) 0.0314(4) Uani 1 1 d . . . . .
O009 O 0.19100(19) 0.25807(13) 0.53472(13) 0.0352(4) Uani 1 1 d . . . . .
O00A O 0.28097(19) 0.73884(12) 0.14105(13) 0.0329(4) Uani 1 1 d . . . . .
O00B O 0.05716(19) 0.69249(13) 0.23405(13) 0.0345(4) Uani 1 1 d . . . . .
O00C O 0.1796(2) 0.35101(15) 0.13957(13) 0.0381(4) Uani 1 1 d . . . . .
O00D O -0.1463(3) 0.42893(18) 0.2743(2) 0.0666(8) Uani 1 1 d . . . . .
C00E C 0.4782(2) 0.33571(16) 0.28010(17) 0.0257(5) Uani 1 1 d . . . . .
C00F C 0.3581(3) 0.41838(16) 0.50160(16) 0.0259(5) Uani 1 1 d . . . . .
C00G C 0.4175(2) 0.51057(17) 0.15443(17) 0.0266(5) Uani 1 1 d . . . . .
C00H C 0.3986(2) 0.54197(16) 0.35001(17) 0.0256(5) Uani 1 1 d . . . . .
C00I C 0.4812(2) 0.31347(16) 0.37343(17) 0.0249(5) Uani 1 1 d . . . . .
C00J C 0.3039(3) 0.59969(16) 0.37111(17) 0.0278(5) Uani 1 1 d . . . . .
C00K C 0.4275(2) 0.44675(16) 0.41869(17) 0.0251(5) Uani 1 1 d . . . . .
C00L C 0.2589(3) 0.47513(17) 0.52054(17) 0.0285(5) Uani 1 1 d . . . . .
C00M C 0.1651(3) 0.86378(17) 0.1875(2) 0.0329(6) Uani 1 1 d . . . . .
C00N C 0.3930(2) 0.58349(16) 0.17891(17) 0.0274(5) Uani 1 1 d . . . . .
C00O C 0.5363(2) 0.37751(16) 0.40761(17) 0.0265(5) Uani 1 1 d . . . . .
H00A H 0.6072 0.4146 0.3640 0.032 Uiso 1 1 calc R U . . .
H00B H 0.5847 0.3366 0.4680 0.032 Uiso 1 1 calc R U . . .
C00P C 0.3457(3) 0.15029(16) 0.69546(17) 0.0275(5) Uani 1 1 d . . . . .
C00Q C 0.3430(3) 0.52026(17) 0.07827(17) 0.0286(5) Uani 1 1 d . . . . .
C00R C 0.2311(3) 0.56973(17) 0.45291(18) 0.0282(5) Uani 1 1 d . . . . .
C00S C 0.4384(3) 0.22584(17) 0.43706(17) 0.0272(5) Uani 1 1 d . . . . .
C00T C 0.4711(3) 0.58436(17) 0.25786(17) 0.0284(5) Uani 1 1 d . . . . .
H00C H 0.5645 0.5490 0.2661 0.034 Uiso 1 1 calc R U . . .
H00D H 0.4861 0.6509 0.2400 0.034 Uiso 1 1 calc R U . . .
C00U C 0.5286(2) 0.42680(17) 0.20252(17) 0.0278(5) Uani 1 1 d . . . . .
H00E H 0.6028 0.4470 0.2282 0.033 Uiso 1 1 calc R U . . .
H00F H 0.5721 0.4118 0.1554 0.033 Uiso 1 1 calc R U . . .
C00V C 0.4339(3) 0.26772(18) 0.25961(17) 0.0291(5) Uani 1 1 d . . . . .
C00W C 0.2222(3) 0.66822(18) 0.04957(18) 0.0336(6) Uani 1 1 d . . . . .
C00X C 0.2449(3) 0.59633(19) 0.02533(18) 0.0332(6) Uani 1 1 d . . . . .
C00Y C 0.2975(3) 0.65972(17) 0.12453(18) 0.0294(5) Uani 1 1 d . . . . .
C00Z C 0.3901(3) 0.15946(18) 0.41583(18) 0.0321(5) Uani 1 1 d . . . . .
C010 C 0.3205(3) 0.31392(19) 0.01165(17) 0.0312(5) Uani 1 1 d . . . . .
C011 C 0.3895(3) 0.18093(18) 0.32337(19) 0.0335(6) Uani 1 1 d . . . . .
C012 C 0.4152(3) 0.2410(2) 0.0156(2) 0.0385(6) Uani 1 1 d . . . . .
H012 H 0.4864 0.2127 0.0624 0.046 Uiso 1 1 calc R U . . .
C013 C 0.1876(3) 0.43619(19) 0.61197(19) 0.0370(6) Uani 1 1 d . . . . .
H01A H 0.1992 0.4769 0.6400 0.055 Uiso 1 1 calc R U . . .
H01B H 0.2296 0.3717 0.6529 0.055 Uiso 1 1 calc R U . . .
H01C H 0.0876 0.4346 0.6025 0.055 Uiso 1 1 calc R U . . .
C014 C 0.3018(4) 0.2501(2) -0.11674(19) 0.0418(7) Uani 1 1 d . . . . .
H014 H 0.2945 0.2274 -0.1600 0.050 Uiso 1 1 calc R U . . .
C015 C 0.1479(3) 0.89230(19) 0.2543(2) 0.0385(6) Uani 1 1 d . . . . .
H015 H 0.1493 0.8461 0.3176 0.046 Uiso 1 1 calc R U . . .
C016 C 0.1598(3) 0.93204(19) 0.0944(2) 0.0401(6) Uani 1 1 d . . . . .
H016 H 0.1686 0.9130 0.0480 0.048 Uiso 1 1 calc R U . . .
C017 C 0.1284(3) 0.6380(2) 0.4670(2) 0.0377(6) Uani 1 1 d . . . . .
H01D H 0.1794 0.6814 0.4786 0.057 Uiso 1 1 calc R U . . .
H01E H 0.0704 0.6025 0.5200 0.057 Uiso 1 1 calc R U . . .
H01F H 0.0684 0.6746 0.4116 0.057 Uiso 1 1 calc R U . . .
C018 C 0.1415(3) 1.0280(2) 0.0701(2) 0.0474(8) Uani 1 1 d . . . . .
H018 H 0.1388 1.0747 0.0069 0.057 Uiso 1 1 calc R U . . .
C019 C 0.4052(4) 0.2098(2) -0.0491(2) 0.0442(7) Uani 1 1 d . . . . .
H019 H 0.4703 0.1603 -0.0466 0.053 Uiso 1 1 calc R U . . .
C01A C 0.1693(3) 0.5998(2) -0.0552(2) 0.0464(7) Uani 1 1 d . . . . .
H01G H 0.2104 0.5486 -0.0669 0.070 Uiso 1 1 calc R U . . .
H01H H 0.1781 0.6612 -0.1100 0.070 Uiso 1 1 calc R U . . .
H01I H 0.0700 0.5920 -0.0412 0.070 Uiso 1 1 calc R U . . .
C01B C 0.4725(3) 0.1187(2) 0.7428(2) 0.0475(8) Uani 1 1 d . . . . .
H01J H 0.5552 0.1457 0.7131 0.057 Uiso 1 1 calc R U . . .
C01C C 0.3379(4) 0.0692(2) 0.4919(2) 0.0446(7) Uani 1 1 d . . . . .
H01K H 0.2421 0.0831 0.5070 0.067 Uiso 1 1 calc R U . . .
H01L H 0.3990 0.0449 0.5468 0.067 Uiso 1 1 calc R U . . .
H01M H 0.3389 0.0215 0.4710 0.067 Uiso 1 1 calc R U . . .
C01D C 0.2174(3) 0.3556(2) -0.0584(2) 0.0430(7) Uani 1 1 d . . . . .
H01N H 0.1534 0.4062 -0.0623 0.052 Uiso 1 1 calc R U . . .
C01E C 0.1286(3) 0.9885(2) 0.2289(3) 0.0476(8) Uani 1 1 d . . . . .
H01O H 0.1164 1.0079 0.2749 0.057 Uiso 1 1 calc R U . . .
C01F C 0.1226(3) 0.7557(2) -0.0055(2) 0.0449(7) Uani 1 1 d . . . . .
H01P H 0.1763 0.8094 -0.0440 0.067 Uiso 1 1 calc R U . . .
H01Q H 0.0656 0.7706 0.0368 0.067 Uiso 1 1 calc R U . . .
H01R H 0.0615 0.7438 -0.0448 0.067 Uiso 1 1 calc R U . . .
C01G C 0.1274(3) 1.0554(2) 0.1370(3) 0.0504(9) Uani 1 1 d . . . . .
H01S H 0.1167 1.1210 0.1200 0.060 Uiso 1 1 calc R U . . .
C01H C 0.2083(3) 0.3236(2) -0.1219(2) 0.0462(7) Uani 1 1 d . . . . .
H01T H 0.1378 0.3519 -0.1693 0.055 Uiso 1 1 calc R U . . .
C01I C 0.3615(3) 0.0089(2) 0.8766(2) 0.0477(8) Uani 1 1 d . . . . .
H01U H 0.3676 -0.0415 0.9383 0.057 Uiso 1 1 calc R U . . .
C01J C -0.0289(3) 0.3962(2) 0.2920(2) 0.0432(7) Uani 1 1 d . . . . .
O01K O -0.0219(4) 0.0783(2) 0.3859(3) 0.0957(11) Uani 1 1 d . . . . .
C01L C 0.4793(3) 0.0478(2) 0.8335(2) 0.0507(8) Uani 1 1 d . . . . .
H01V H 0.5669 0.0262 0.8660 0.061 Uiso 1 1 calc R U . . .
C01M C 0.3410(4) 0.1140(2) 0.2922(2) 0.0509(8) Uani 1 1 d . . . . .
H01W H 0.3489 0.0492 0.3440 0.076 Uiso 1 1 calc R U . . .
H01X H 0.3994 0.1160 0.2419 0.076 Uiso 1 1 calc R U . . .
H01Y H 0.2431 0.1332 0.2705 0.076 Uiso 1 1 calc R U . . .
C01N C 0.2255(3) 0.1132(3) 0.7405(2) 0.0542(9) Uani 1 1 d . . . . .
H01Z H 0.1372 0.1364 0.7089 0.065 Uiso 1 1 calc R U . . .
C01O C -0.0849(5) 0.0975(3) 0.5105(3) 0.0654(10) Uani 1 1 d D . . . .
H1 H -0.0536 0.0295 0.5443 0.098 Uiso 1 1 calc R U . . .
H H -0.1832 0.1078 0.5237 0.098 Uiso 1 1 calc R U . . .
HA H -0.0273 0.1325 0.5298 0.098 Uiso 1 1 calc R U . . .
C01P C 0.0940(3) 0.4477(3) 0.2855(3) 0.0548(9) Uani 1 1 d . . . . .
H2 H 0.0648 0.5158 0.2587 0.082 Uiso 1 1 calc R U . . .
HB H 0.1638 0.4370 0.2463 0.082 Uiso 1 1 calc R U . . .
HC H 0.1350 0.4244 0.3473 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.2332(4) 0.0423(3) 0.8314(2) 0.0646(11) Uani 1 1 d . . . . .
H01 H 0.1505 0.0168 0.8624 0.078 Uiso 1 1 calc R U . . .
C01R C 0.0091(4) 0.2884(3) 0.3439(3) 0.0590(9) Uani 1 1 d . . . . .
H3 H 0.0803 0.2708 0.3091 0.071 Uiso 1 1 calc R U . . .
HD H 0.0511 0.2708 0.4049 0.071 Uiso 1 1 calc R U . . .
C01S C -0.0714(6) 0.1292(3) 0.4177(4) 0.0912(17) Uani 1 1 d D . . . .
C01T C -0.1176(5) 0.2323(3) 0.3579(4) 0.0897(16) Uani 1 1 d . . . . .
H4 H -0.1933 0.2532 0.3877 0.108 Uiso 1 1 calc R U . . .
HE H -0.1537 0.2429 0.2976 0.108 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 O004 1.5876(19) . ?
P001 O005 1.5839(18) . ?
P001 O009 1.4577(18) . ?
P001 C00P 1.777(2) . ?
P002 O006 1.5876(18) . ?
P002 O00A 1.587(2) . ?
P002 O00B 1.4587(19) . ?
P002 C00M 1.792(3) . ?
P003 O007 1.5885(18) . ?
P003 O008 1.5866(19) . ?
P003 O00C 1.462(2) . ?
P003 C010 1.780(3) . ?
O004 C00S 1.412(3) . ?
O005 C00F 1.412(3) . ?
O006 C00J 1.414(3) . ?
O007 C00V 1.414(3) . ?
O008 C00Q 1.412(3) . ?
O00A C00Y 1.418(3) . ?
O00D C01J 1.179(4) . ?
C00E C00I 1.406(3) . ?
C00E C00U 1.528(3) . ?
C00E C00V 1.393(4) . ?
C00F C00K 1.394(4) . ?
C00F C00L 1.390(4) . ?
C00G C00N 1.411(4) . ?
C00G C00Q 1.396(4) . ?
C00G C00U 1.526(3) . ?
C00H C00J 1.395(4) . ?
C00H C00K 1.410(3) . ?
C00H C00T 1.521(4) . ?
C00I C00O 1.527(3) . ?
C00I C00S 1.392(3) . ?
C00J C00R 1.394(4) . ?
C00K C00O 1.527(3) . ?
C00L C00R 1.397(3) . ?
C00L C013 1.506(4) . ?
C00M C015 1.383(4) . ?
C00M C016 1.398(4) . ?
C00N C00T 1.524(4) . ?
C00N C00Y 1.387(3) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00P C01B 1.377(4) . ?
C00P C01N 1.381(4) . ?
C00Q C00X 1.396(3) . ?
C00R C017 1.503(4) . ?
C00S C00Z 1.392(4) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00V C011 1.389(4) . ?
C00W C00X 1.391(4) . ?
C00W C00Y 1.390(4) . ?
C00W C01F 1.512(4) . ?
C00X C01A 1.504(4) . ?
C00Z C011 1.395(4) . ?
C00Z C01C 1.518(4) . ?
C010 C012 1.390(4) . ?
C010 C01D 1.397(4) . ?
C011 C01M 1.509(4) . ?
C012 H012 0.9500 . ?
C012 C019 1.388(4) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C014 C019 1.375(4) . ?
C014 C01H 1.385(5) . ?
C015 H015 0.9500 . ?
C015 C01E 1.391(4) . ?
C016 H016 0.9500 . ?
C016 C018 1.392(4) . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01G 1.372(5) . ?
C019 H019 0.9500 . ?
C01A H01G 0.9800 . ?
C01A H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01B H01J 0.9500 . ?
C01B C01L 1.381(4) . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01C H01M 0.9800 . ?
C01D H01N 0.9500 . ?
C01D C01H 1.379(4) . ?
C01E H01O 0.9500 . ?
C01E C01G 1.379(5) . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01G H01S 0.9500 . ?
C01H H01T 0.9500 . ?
C01I H01U 0.9500 . ?
C01I C01L 1.359(5) . ?
C01I C01Q 1.377(5) . ?
C01J C01P 1.477(4) . ?
C01J C01R 1.533(5) . ?
O01K C01S 1.223(6) . ?
C01L H01V 0.9500 . ?
C01M H01W 0.9800 . ?
C01M H01X 0.9800 . ?
C01M H01Y 0.9800 . ?
C01N H01Z 0.9500 . ?
C01N C01Q 1.384(5) . ?
C01O H1 0.9800 . ?
C01O H 0.9800 . ?
C01O HA 0.9800 . ?
C01O C01S 1.371(6) . ?
C01P H2 0.9800 . ?
C01P HB 0.9800 . ?
C01P HC 0.9800 . ?
C01Q H01 0.9500 . ?
C01R H3 0.9900 . ?
C01R HD 0.9900 . ?
C01R C01T 1.531(6) . ?
C01S C01T 1.496(7) . ?
C01T H4 0.9900 . ?
C01T HE 0.9900 . ?

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 C00P 102.19(10) . . ?
O005 P001 O004 103.31(10) . . ?
O005 P001 C00P 103.80(10) . . ?
O009 P001 O004 114.84(11) . . ?
O009 P001 O005 114.98(10) . . ?
O009 P001 C00P 115.99(12) . . ?
O006 P002 C00M 101.67(11) . . ?
O00A P002 O006 104.79(10) . . ?
O00A P002 C00M 101.65(12) . . ?
O00B P002 O006 114.80(10) . . ?
O00B P002 O00A 114.70(11) . . ?
O00B P002 C00M 117.34(12) . . ?
O007 P003 C010 103.19(11) . . ?
O008 P003 O007 104.02(10) . . ?
O008 P003 C010 104.17(11) . . ?
O00C P003 O007 114.59(11) . . ?
O00C P003 O008 113.83(11) . . ?
O00C P003 C010 115.63(12) . . ?
C00S O004 P001 119.93(15) . . ?
C00F O005 P001 120.11(15) . . ?
C00J O006 P002 121.79(15) . . ?
C00V O007 P003 119.07(16) . . ?
C00Q O008 P003 121.62(16) . . ?
C00Y O00A P002 122.12(15) . . ?
C00I C00E C00U 123.4(2) . . ?
C00V C00E C00I 117.1(2) . . ?
C00V C00E C00U 119.4(2) . . ?
C00K C00F O005 118.6(2) . . ?
C00L C00F O005 115.9(2) . . ?
C00L C00F C00K 125.4(2) . . ?
C00N C00G C00U 123.0(2) . . ?
C00Q C00G C00N 117.6(2) . . ?
C00Q C00G C00U 119.2(2) . . ?
C00J C00H C00K 117.2(2) . . ?
C00J C00H C00T 119.6(2) . . ?
C00K C00H C00T 123.1(2) . . ?
C00E C00I C00O 123.4(2) . . ?
C00S C00I C00E 117.1(2) . . ?
C00S C00I C00O 119.4(2) . . ?
C00H C00J O006 118.4(2) . . ?
C00R C00J O006 116.2(2) . . ?
C00R C00J C00H 125.3(2) . . ?
C00F C00K C00H 117.1(2) . . ?
C00F C00K C00O 120.0(2) . . ?
C00H C00K C00O 122.8(2) . . ?
C00F C00L C00R 117.6(2) . . ?
C00F C00L C013 120.8(2) . . ?
C00R C00L C013 121.5(2) . . ?
C015 C00M P002 120.1(2) . . ?
C015 C00M C016 119.6(2) . . ?
C016 C00M P002 120.2(2) . . ?
C00G C00N C00T 123.3(2) . . ?
C00Y C00N C00G 117.2(2) . . ?
C00Y C00N C00T 119.4(2) . . ?
C00I C00O C00K 116.29(19) . . ?
C00I C00O H00A 108.2 . . ?
C00I C00O H00B 108.2 . . ?
C00K C00O H00A 108.2 . . ?
C00K C00O H00B 108.2 . . ?
H00A C00O H00B 107.4 . . ?
C01B C00P P001 122.4(2) . . ?
C01B C00P C01N 119.4(3) . . ?
C01N C00P P001 118.1(2) . . ?
C00G C00Q O008 119.3(2) . . ?
C00G C00Q C00X 124.7(2) . . ?
C00X C00Q O008 115.9(2) . . ?
C00J C00R C00L 117.4(2) . . ?
C00J C00R C017 120.5(2) . . ?
C00L C00R C017 122.0(2) . . ?
C00I C00S O004 118.9(2) . . ?
C00Z C00S O004 115.6(2) . . ?
C00Z C00S C00I 125.5(2) . . ?
C00H C00T C00N 115.36(19) . . ?
C00H C00T H00C 108.4 . . ?
C00H C00T H00D 108.4 . . ?
C00N C00T H00C 108.4 . . ?
C00N C00T H00D 108.4 . . ?
H00C C00T H00D 107.5 . . ?
C00E C00U H00E 108.2 . . ?
C00E C00U H00F 108.2 . . ?
C00G C00U C00E 116.34(19) . . ?
C00G C00U H00E 108.2 . . ?
C00G C00U H00F 108.2 . . ?
H00E C00U H00F 107.4 . . ?
C00E C00V O007 118.6(2) . . ?
C011 C00V O007 115.9(2) . . ?
C011 C00V C00E 125.5(2) . . ?
C00X C00W C01F 121.6(3) . . ?
C00Y C00W C00X 118.3(2) . . ?
C00Y C00W C01F 120.0(3) . . ?
C00Q C00X C01A 120.6(3) . . ?
C00W C00X C00Q 117.3(2) . . ?
C00W C00X C01A 122.1(2) . . ?
C00N C00Y O00A 118.7(2) . . ?
C00N C00Y C00W 124.9(2) . . ?
C00W C00Y O00A 116.2(2) . . ?
C00S C00Z C011 117.3(2) . . ?
C00S C00Z C01C 119.8(2) . . ?
C011 C00Z C01C 122.9(2) . . ?
C012 C010 P003 123.1(2) . . ?
C012 C010 C01D 119.3(3) . . ?
C01D C010 P003 117.5(2) . . ?
C00V C011 C00Z 117.5(2) . . ?
C00V C011 C01M 120.5(3) . . ?
C00Z C011 C01M 122.0(2) . . ?
C010 C012 H012 120.1 . . ?
C019 C012 C010 119.9(3) . . ?
C019 C012 H012 120.1 . . ?
C00L C013 H01A 109.5 . . ?
C00L C013 H01B 109.5 . . ?
C00L C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C019 C014 H014 119.9 . . ?
C019 C014 C01H 120.1(3) . . ?
C01H C014 H014 119.9 . . ?
C00M C015 H015 119.9 . . ?
C00M C015 C01E 120.2(3) . . ?
C01E C015 H015 119.9 . . ?
C00M C016 H016 120.2 . . ?
C018 C016 C00M 119.6(3) . . ?
C018 C016 H016 120.2 . . ?
C00R C017 H01D 109.5 . . ?
C00R C017 H01E 109.5 . . ?
C00R C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C016 C018 H018 119.9 . . ?
C01G C018 C016 120.2(3) . . ?
C01G C018 H018 119.9 . . ?
C012 C019 H019 119.8 . . ?
C014 C019 C012 120.4(3) . . ?
C014 C019 H019 119.8 . . ?
C00X C01A H01G 109.5 . . ?
C00X C01A H01H 109.5 . . ?
C00X C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C00P C01B H01J 120.0 . . ?
C00P C01B C01L 120.0(3) . . ?
C01L C01B H01J 120.0 . . ?
C00Z C01C H01K 109.5 . . ?
C00Z C01C H01L 109.5 . . ?
C00Z C01C H01M 109.5 . . ?
H01K C01C H01L 109.5 . . ?
H01K C01C H01M 109.5 . . ?
H01L C01C H01M 109.5 . . ?
C010 C01D H01N 119.9 . . ?
C01H C01D C010 120.3(3) . . ?
C01H C01D H01N 119.9 . . ?
C015 C01E H01O 120.1 . . ?
C01G C01E C015 119.9(3) . . ?
C01G C01E H01O 120.1 . . ?
C00W C01F H01P 109.5 . . ?
C00W C01F H01Q 109.5 . . ?
C00W C01F H01R 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C018 C01G C01E 120.5(3) . . ?
C018 C01G H01S 119.7 . . ?
C01E C01G H01S 119.7 . . ?
C014 C01H H01T 120.0 . . ?
C01D C01H C014 120.0(3) . . ?
C01D C01H H01T 120.0 . . ?
C01L C01I H01U 119.9 . . ?
C01L C01I C01Q 120.3(3) . . ?
C01Q C01I H01U 119.9 . . ?
O00D C01J C01P 126.6(3) . . ?
O00D C01J C01R 121.3(3) . . ?
C01P C01J C01R 111.0(3) . . ?
C01B C01L H01V 119.8 . . ?
C01I C01L C01B 120.4(3) . . ?
C01I C01L H01V 119.8 . . ?
C011 C01M H01W 109.5 . . ?
C011 C01M H01X 109.5 . . ?
C011 C01M H01Y 109.5 . . ?
H01W C01M H01X 109.5 . . ?
H01W C01M H01Y 109.5 . . ?
H01X C01M H01Y 109.5 . . ?
C00P C01N H01Z 119.9 . . ?
C00P C01N C01Q 120.2(3) . . ?
C01Q C01N H01Z 119.9 . . ?
H1 C01O H 109.5 . . ?
H1 C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
C01S C01O H1 109.5 . . ?
C01S C01O H 109.5 . . ?
C01S C01O HA 109.5 . . ?
C01J C01P H2 109.5 . . ?
C01J C01P HB 109.5 . . ?
C01J C01P HC 109.5 . . ?
H2 C01P HB 109.5 . . ?
H2 C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C01I C01Q C01N 119.6(3) . . ?
C01I C01Q H01 120.2 . . ?
C01N C01Q H01 120.2 . . ?
C01J C01R H3 109.0 . . ?
C01J C01R HD 109.0 . . ?
H3 C01R HD 107.8 . . ?
C01T C01R C01J 112.7(3) . . ?
C01T C01R H3 109.0 . . ?
C01T C01R HD 109.0 . . ?
O01K C01S C01O 122.9(5) . . ?
O01K C01S C01T 122.3(6) . . ?
C01O C01S C01T 114.8(5) . . ?
C01R C01T H4 110.1 . . ?
C01R C01T HE 110.1 . . ?
C01S C01T C01R 108.0(4) . . ?
C01S C01T H4 110.1 . . ?
C01S C01T HE 110.1 . . ?
H4 C01T HE 108.4 . . ?

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 O004 C00S C00I 80.6(3) . . . . ?
P001 O004 C00S C00Z -101.5(2) . . . . ?
P001 O005 C00F C00K -81.0(2) . . . . ?
P001 O005 C00F C00L 101.7(2) . . . . ?
P001 C00P C01B C01L -177.4(3) . . . . ?
P001 C00P C01N C01Q 177.4(3) . . . . ?
P002 O006 C00J C00H 82.8(2) . . . . ?
P002 O006 C00J C00R -101.5(2) . . . . ?
P002 O00A C00Y C00N -82.0(3) . . . . ?
P002 O00A C00Y C00W 102.4(2) . . . . ?
P002 C00M C015 C01E -178.2(2) . . . . ?
P002 C00M C016 C018 178.7(2) . . . . ?
P003 O007 C00V C00E -81.1(3) . . . . ?
P003 O007 C00V C011 101.2(2) . . . . ?
P003 O008 C00Q C00G 78.6(3) . . . . ?
P003 O008 C00Q C00X -105.6(2) . . . . ?
P003 C010 C012 C019 174.3(2) . . . . ?
P003 C010 C01D C01H -174.3(3) . . . . ?
O004 P001 O005 C00F 95.31(19) . . . . ?
O004 P001 C00P C01B 49.4(3) . . . . ?
O004 P001 C00P C01N -130.6(3) . . . . ?
O004 C00S C00Z C011 -175.2(2) . . . . ?
O004 C00S C00Z C01C 6.2(4) . . . . ?
O005 P001 O004 C00S -95.64(18) . . . . ?
O005 P001 C00P C01B -57.8(3) . . . . ?
O005 P001 C00P C01N 122.2(3) . . . . ?
O005 C00F C00K C00H -174.29(19) . . . . ?
O005 C00F C00K C00O 1.9(3) . . . . ?
O005 C00F C00L C00R 173.7(2) . . . . ?
O005 C00F C00L C013 -4.5(3) . . . . ?
O006 P002 O00A C00Y 90.11(19) . . . . ?
O006 P002 C00M C015 -41.5(2) . . . . ?
O006 P002 C00M C016 141.8(2) . . . . ?
O006 C00J C00R C00L -173.0(2) . . . . ?
O006 C00J C00R C017 6.3(3) . . . . ?
O007 P003 O008 C00Q -93.94(19) . . . . ?
O007 P003 C010 C012 0.9(3) . . . . ?
O007 P003 C010 C01D 176.1(2) . . . . ?
O007 C00V C011 C00Z 177.0(2) . . . . ?
O007 C00V C011 C01M -3.8(4) . . . . ?
O008 P003 O007 C00V 95.58(19) . . . . ?
O008 P003 C010 C012 109.3(2) . . . . ?
O008 P003 C010 C01D -75.5(2) . . . . ?
O008 C00Q C00X C00W -174.4(2) . . . . ?
O008 C00Q C00X C01A 4.8(4) . . . . ?
O009 P001 O004 C00S 30.4(2) . . . . ?
O009 P001 O005 C00F -30.6(2) . . . . ?
O009 P001 C00P C01B 175.1(2) . . . . ?
O009 P001 C00P C01N -4.9(3) . . . . ?
O00A P002 O006 C00J -90.3(2) . . . . ?
O00A P002 C00M C015 -149.5(2) . . . . ?
O00A P002 C00M C016 33.8(2) . . . . ?
O00B P002 O006 C00J 36.4(2) . . . . ?
O00B P002 O00A C00Y -36.7(2) . . . . ?
O00B P002 C00M C015 84.6(2) . . . . ?
O00B P002 C00M C016 -92.1(2) . . . . ?
O00C P003 O007 C00V -29.3(2) . . . . ?
O00C P003 O008 C00Q 31.5(2) . . . . ?
O00C P003 C010 C012 -125.0(2) . . . . ?
O00C P003 C010 C01D 50.2(3) . . . . ?
O00D C01J C01R C01T 7.1(6) . . . . ?
C00E C00I C00O C00K 94.2(3) . . . . ?
C00E C00I C00S O004 176.2(2) . . . . ?
C00E C00I C00S C00Z -1.5(4) . . . . ?
C00E C00V C011 C00Z -0.5(4) . . . . ?
C00E C00V C011 C01M 178.7(3) . . . . ?
C00F C00K C00O C00I 88.2(3) . . . . ?
C00F C00L C00R C00J 0.7(3) . . . . ?
C00F C00L C00R C017 -178.5(2) . . . . ?
C00G C00N C00T C00H -94.1(3) . . . . ?
C00G C00N C00Y O00A -173.5(2) . . . . ?
C00G C00N C00Y C00W 1.7(4) . . . . ?
C00G C00Q C00X C00W 1.2(4) . . . . ?
C00G C00Q C00X C01A -179.6(3) . . . . ?
C00H C00J C00R C00L 2.4(4) . . . . ?
C00H C00J C00R C017 -178.3(2) . . . . ?
C00H C00K C00O C00I -95.8(3) . . . . ?
C00I C00E C00U C00G -93.0(3) . . . . ?
C00I C00E C00V O007 -175.8(2) . . . . ?
C00I C00E C00V C011 1.6(4) . . . . ?
C00I C00S C00Z C011 2.6(4) . . . . ?
C00I C00S C00Z C01C -176.1(3) . . . . ?
C00J C00H C00K C00F 0.4(3) . . . . ?
C00J C00H C00K C00O -175.7(2) . . . . ?
C00J C00H C00T C00N -88.6(3) . . . . ?
C00K C00F C00L C00R -3.3(4) . . . . ?
C00K C00F C00L C013 178.4(2) . . . . ?
C00K C00H C00J O006 172.28(19) . . . . ?
C00K C00H C00J C00R -3.0(4) . . . . ?
C00K C00H C00T C00N 94.8(3) . . . . ?
C00L C00F C00K C00H 2.7(3) . . . . ?
C00L C00F C00K C00O 179.0(2) . . . . ?
C00M P002 O006 C00J 164.2(2) . . . . ?
C00M P002 O00A C00Y -164.35(19) . . . . ?
C00M C015 C01E C01G -0.3(4) . . . . ?
C00M C016 C018 C01G -0.6(5) . . . . ?
C00N C00G C00Q O008 174.7(2) . . . . ?
C00N C00G C00Q C00X -0.8(4) . . . . ?
C00N C00G C00U C00E 95.9(3) . . . . ?
C00O C00I C00S O004 -0.4(3) . . . . ?
C00O C00I C00S C00Z -178.0(2) . . . . ?
C00P P001 O004 C00S 156.79(18) . . . . ?
C00P P001 O005 C00F -158.34(19) . . . . ?
C00P C01B C01L C01I -0.1(6) . . . . ?
C00P C01N C01Q C01I 0.0(7) . . . . ?
C00Q C00G C00N C00T -177.4(2) . . . . ?
C00Q C00G C00N C00Y -0.6(3) . . . . ?
C00Q C00G C00U C00E -89.0(3) . . . . ?
C00S C00I C00O C00K -89.4(3) . . . . ?
C00S C00Z C011 C00V -1.5(4) . . . . ?
C00S C00Z C011 C01M 179.3(3) . . . . ?
C00T C00H C00J O006 -4.5(3) . . . . ?
C00T C00H C00J C00R -179.8(2) . . . . ?
C00T C00H C00K C00F 177.1(2) . . . . ?
C00T C00H C00K C00O 1.0(3) . . . . ?
C00T C00N C00Y O00A 3.4(3) . . . . ?
C00T C00N C00Y C00W 178.6(2) . . . . ?
C00U C00E C00I C00O -0.5(3) . . . . ?
C00U C00E C00I C00S -176.9(2) . . . . ?
C00U C00E C00V O007 0.6(3) . . . . ?
C00U C00E C00V C011 178.1(2) . . . . ?
C00U C00G C00N C00T -2.2(4) . . . . ?
C00U C00G C00N C00Y 174.5(2) . . . . ?
C00U C00G C00Q O008 -0.7(3) . . . . ?
C00U C00G C00Q C00X -176.1(2) . . . . ?
C00V C00E C00I C00O 175.8(2) . . . . ?
C00V C00E C00I C00S -0.6(3) . . . . ?
C00V C00E C00U C00G 90.8(3) . . . . ?
C00X C00W C00Y O00A 174.1(2) . . . . ?
C00X C00W C00Y C00N -1.2(4) . . . . ?
C00Y C00N C00T C00H 89.2(3) . . . . ?
C00Y C00W C00X C00Q -0.2(4) . . . . ?
C00Y C00W C00X C01A -179.4(3) . . . . ?
C010 P003 O007 C00V -155.90(18) . . . . ?
C010 P003 O008 C00Q 158.27(19) . . . . ?
C010 C012 C019 C014 -0.4(5) . . . . ?
C010 C01D C01H C014 -0.2(5) . . . . ?
C012 C010 C01D C01H 1.1(5) . . . . ?
C013 C00L C00R C00J 178.9(2) . . . . ?
C013 C00L C00R C017 -0.3(4) . . . . ?
C015 C00M C016 C018 1.9(4) . . . . ?
C015 C01E C01G C018 1.7(5) . . . . ?
C016 C00M C015 C01E -1.4(4) . . . . ?
C016 C018 C01G C01E -1.2(5) . . . . ?
C019 C014 C01H C01D -1.0(5) . . . . ?
C01B C00P C01N C01Q -2.5(6) . . . . ?
C01C C00Z C011 C00V 177.1(3) . . . . ?
C01C C00Z C011 C01M -2.1(5) . . . . ?
C01D C010 C012 C019 -0.8(4) . . . . ?
C01F C00W C00X C00Q 177.5(3) . . . . ?
C01F C00W C00X C01A -1.7(4) . . . . ?
C01F C00W C00Y O00A -3.7(4) . . . . ?
C01F C00W C00Y C00N -179.0(3) . . . . ?
C01H C014 C019 C012 1.3(5) . . . . ?
C01J C01R C01T C01S -174.0(4) . . . . ?
O01K C01S C01T C01R -87.8(6) . . . . ?
C01L C01I C01Q C01N 2.5(7) . . . . ?
C01N C00P C01B C01L 2.6(5) . . . . ?
C01O C01S C01T C01R 90.3(6) . . . . ?
C01P C01J C01R C01T 176.1(4) . . . . ?
C01Q C01I C01L C01B -2.5(6) . . . . ?

_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_1a_sq
_database_code_depnum_ccdc_archive 'CCDC 2251920'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 3(C12 H19 N)'
_chemical_formula_sum            'C81 H96 N3 O9 P3'
_chemical_formula_weight         1348.51
_chemical_absolute_configuration ?
_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      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'

_cell_length_a                   26.6062(4)
_cell_length_b                   26.6062(4)
_cell_length_c                   26.6062(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18834.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    198.0
_cell_measurement_theta_max      61.93
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8996.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            137652
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.699
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      198.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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         0.870
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5682
_reflns_number_total             5819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 2557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1861P)²+15.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2307
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.794(4)
 0.206(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H00O-O004
 2.4 with sigma of 0.02
 H00N-H00Q
 2.2 with sigma of 0.02
 C00L-C00K
 1.4 with sigma of 0.0001
 C00M-C00L
 1.39 with sigma of 0.0001
 C00N-C00J
 1.36 with sigma of 0.0001
 C00V-C00X
 1.39 with sigma of 0.0001
 C00W-C00R = C6-C00R = C00T-C00Q = C00Y-C00Q
 1.56 with sigma of 0.0001
 C00J-C00O
 1.46 with sigma of 0.0001
 C00U-C00N
 1.47 with sigma of 0.0001
 C00U-C00V
 1.37 with sigma of 0.0001
4. Rigid bond restraints
 C00N, C00J, C00W, C00R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00W, C00R, C00J, C00N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Rotating group:
 N00B(H00N,H00O)
5.b Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00R(H00R)
5.c Secondary CH2 refined with riding coordinates:
 C00I(H00D,H00F)
5.d Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00K(H00K), C00L(H00L), C00M(H00M), C00U(H00U),
 C00V(H00V), C00X(H00Z)
5.e Idealised Me refined as rotating group:
 C00F(H00A,H00B,H00C), C00P(H00H,H00I,H00J), C00T(H00P,H00S,H00T), C00W(H00W,
 H00X,H00Y), C00Y(H00,H,HA), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.65692(6) 0.69517(6) 0.48297(6) 0.0405(4) Uani 1 1 d . . . . .
O002 O 0.66805(16) 0.63874(17) 0.46582(17) 0.0397(9) Uani 1 1 d . . . . .
O003 O 0.69840(19) 0.48231(17) 0.59759(17) 0.0427(10) Uani 1 1 d . . . . .
O004 O 0.68154(18) 0.7088(2) 0.53063(18) 0.0473(11) Uani 1 1 d D . . . .
C005 C 0.6749(2) 0.6011(2) 0.5029(2) 0.0364(12) Uani 1 1 d . . . . .
C007 C 0.7235(3) 0.5870(2) 0.5139(2) 0.0406(13) Uani 1 1 d . . . . .
C008 C 0.6394(2) 0.5385(2) 0.5577(2) 0.0384(13) Uani 1 1 d . . . . .
C009 C 0.7308(2) 0.5475(2) 0.5472(2) 0.0357(12) Uani 1 1 d . . . . .
C00A C 0.6893(2) 0.5243(2) 0.5670(2) 0.0399(12) Uani 1 1 d . . . . .
N00B N 0.7789(3) 0.6871(3) 0.6001(3) 0.073(2) Uani 1 1 d . . . . .
H00N H 0.7641 0.6572 0.6011 0.088 Uiso 1 1 d DR U . . .
H00O H 0.7525 0.7098 0.5925 0.088 Uiso 1 1 d DR U . . .
C00C C 0.6315(2) 0.5787(2) 0.5245(2) 0.0380(12) Uani 1 1 d . . . . .
C00E C 0.6506(3) 0.7291(3) 0.3849(3) 0.0556(18) Uani 1 1 d . . . . .
H00E H 0.6238 0.7059 0.3807 0.067 Uiso 1 1 calc R U . . .
C00F C 0.7668(3) 0.6139(3) 0.4879(3) 0.0484(15) Uani 1 1 d . . . . .
H00A H 0.7544 0.6305 0.4574 0.073 Uiso 1 1 calc R U . . .
H00B H 0.7928 0.5895 0.4788 0.073 Uiso 1 1 calc R U . . .
H00C H 0.7810 0.6391 0.5107 0.073 Uiso 1 1 calc R U . . .
C00G C 0.7136(3) 0.7663(3) 0.4358(3) 0.0551(18) Uani 1 1 d . . . . .
H00G H 0.7298 0.7696 0.4675 0.066 Uiso 1 1 calc R U . . .
C00H C 0.6742(3) 0.7317(2) 0.4307(3) 0.0420(13) Uani 1 1 d . . . . .
C00I C 0.5964(2) 0.5067(2) 0.5800(2) 0.0364(12) Uani 1 1 d . . . . .
H00D H 0.5676 0.5074 0.5565 0.044 Uiso 1 1 calc R U . . .
H00F H 0.6079 0.4714 0.5828 0.044 Uiso 1 1 calc R U . . .
C00J C 0.8310(2) 0.68007(19) 0.60288(15) 0.073(2) Uani 1 1 d D U . . .
C00K C 0.7295(3) 0.7954(3) 0.39668(16) 0.076(3) Uani 1 1 d D . . . .
H00K H 0.7578 0.8168 0.4003 0.091 Uiso 1 1 calc R U . . .
C00L C 0.70342(17) 0.7930(2) 0.35102(17) 0.068(2) Uani 1 1 d D . . . .
H00L H 0.7126 0.8148 0.3243 0.081 Uiso 1 1 calc R U . . .
C00M C 0.66421(18) 0.7591(2) 0.3446(3) 0.063(2) Uani 1 1 d D . . . .
H00M H 0.6472 0.7566 0.3133 0.076 Uiso 1 1 calc R U . . .
C00N C 0.85172(13) 0.6499(2) 0.63854(19) 0.077(2) Uani 1 1 d D U . . .
C00O C 0.8609(3) 0.7049(3) 0.5641(2) 0.104(5) Uani 1 1 d D . . . .
C00P C 0.7829(3) 0.5305(3) 0.5628(3) 0.0481(15) Uani 1 1 d . . . . .
H00H H 0.8032 0.5241 0.5327 0.072 Uiso 1 1 calc R U . . .
H00I H 0.7803 0.4997 0.5827 0.072 Uiso 1 1 calc R U . . .
H00J H 0.7988 0.5569 0.5829 0.072 Uiso 1 1 calc R U . . .
C00Q C 0.8217(3) 0.62254(15) 0.6773(2) 0.079(3) Uani 1 1 d D . . . .
H00Q H 0.7913 0.6110 0.6585 0.095 Uiso 1 1 calc DR U . . .
C00R C 0.8356(4) 0.73709(16) 0.52551(18) 0.096(3) Uani 1 1 d D U . . .
H00R H 0.7992 0.7275 0.5240 0.115 Uiso 1 1 calc R U . . .
C00T C 0.8002(4) 0.6607(2) 0.7163(2) 0.106(5) Uani 1 1 d D . . . .
H00P H 0.7709 0.6460 0.7331 0.160 Uiso 1 1 calc R U . . .
H00S H 0.7901 0.6916 0.6989 0.160 Uiso 1 1 calc R U . . .
H00T H 0.8260 0.6686 0.7413 0.160 Uiso 1 1 calc R U . . .
C00U C 0.90646(12) 0.6426(3) 0.6401(2) 0.108(5) Uani 1 1 d D . . . .
H00U H 0.9222 0.6200 0.6628 0.129 Uiso 1 1 calc R U . . .
C00V C 0.9332(2) 0.6707(2) 0.60621(18) 0.111(5) Uani 1 1 d D . . . .
H00V H 0.9688 0.6707 0.6087 0.133 Uiso 1 1 calc R U . . .
C00W C 0.8592(4) 0.7283(8) 0.47259(19) 0.137(7) Uani 1 1 d D U . . .
H00W H 0.8621 0.6921 0.4663 0.205 Uiso 1 1 calc R U . . .
H00X H 0.8927 0.7436 0.4714 0.205 Uiso 1 1 calc R U . . .
H00Y H 0.8378 0.7436 0.4469 0.205 Uiso 1 1 calc R U . . .
C00X C 0.9111(4) 0.6993(3) 0.5684(2) 0.120(6) Uani 1 1 d D . . . .
H00Z H 0.9323 0.7155 0.5447 0.144 Uiso 1 1 calc R U . . .
C00Y C 0.8455(4) 0.57266(19) 0.6968(5) 0.161(10) Uani 1 1 d D . . . .
H00 H 0.8569 0.5525 0.6682 0.242 Uiso 1 1 calc R U . . .
H H 0.8204 0.5537 0.7160 0.242 Uiso 1 1 calc R U . . .
HA H 0.8742 0.5804 0.7186 0.242 Uiso 1 1 calc R U . . .
C6 C 0.8392(10) 0.79364(17) 0.5406(6) 0.151(9) Uani 1 1 d D . . . .
H6A H 0.8732 0.8010 0.5527 0.227 Uiso 1 1 calc R U . . .
H6B H 0.8149 0.8008 0.5672 0.227 Uiso 1 1 calc R U . . .
H6C H 0.8318 0.8147 0.5112 0.227 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 O002 1.597(5) . ?
P001 O003 1.581(5) 5 ?
P001 O004 1.473(5) . ?
P001 C00H 1.757(7) . ?
O002 C005 1.418(7) . ?
O003 P001 1.581(5) 9 ?
O003 C00A 1.403(8) . ?
C005 C007 1.379(9) . ?
C005 C00C 1.419(9) . ?
C007 C009 1.389(9) . ?
C007 C00F 1.523(9) . ?
C008 C00A 1.403(9) . ?
C008 C00C 1.405(10) . ?
C008 C00I 1.539(9) . ?
C009 C00A 1.370(9) . ?
C009 C00P 1.514(9) . ?
N00B H00N 0.8877 . ?
N00B H00O 0.9490 . ?
N00B C00J 1.399(10) . ?
C00C C00I 1.525(9) 5 ?
C00E H00E 0.9500 . ?
C00E C00H 1.372(11) . ?
C00E C00M 1.386(10) . ?
C00F H00A 0.9800 . ?
C00F H00B 0.9800 . ?
C00F H00C 0.9800 . ?
C00G H00G 0.9500 . ?
C00G C00H 1.403(11) . ?
C00G C00K 1.364(10) . ?
C00I C00C 1.525(9) 9 ?
C00I H00D 0.9900 . ?
C00I H00F 0.9900 . ?
C00J C00N 1.36000(15) . ?
C00J C00O 1.46000(15) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.40000(15) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.39000(15) . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.495(8) . ?
C00N C00U 1.47000(16) . ?
C00O C00R 1.498(10) . ?
C00O C00X 1.351(12) . ?
C00P H00H 0.9800 . ?
C00P H00I 0.9800 . ?
C00P H00J 0.9800 . ?
C00Q H00Q 1.0000 . ?
C00Q C00T 1.56000(15) . ?
C00Q C00Y 1.56000(15) . ?
C00R H00R 1.0000 . ?
C00R C00W 1.56000(16) . ?
C00R C6 1.56000(19) . ?
C00T H00P 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.37000(15) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.39000(15) . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00X H00Z 0.9500 . ?
C00Y H00 0.9800 . ?
C00Y H 0.9800 . ?
C00Y HA 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
O002 P001 C00H 104.2(3) . . ?
O003 P001 O002 103.5(3) 5 . ?
O003 P001 C00H 102.8(3) 5 . ?
O004 P001 O002 113.3(3) . . ?
O004 P001 O003 116.1(3) . 5 ?
O004 P001 C00H 115.4(3) . . ?
C005 O002 P001 119.2(4) . . ?
C00A O003 P001 124.1(4) . 9 ?
O002 C005 C00C 118.3(5) . . ?
C007 C005 O002 117.4(5) . . ?
C007 C005 C00C 124.3(6) . . ?
C005 C007 C009 118.2(6) . . ?
C005 C007 C00F 119.0(6) . . ?
C009 C007 C00F 122.8(6) . . ?
C00A C008 C00C 117.2(6) . . ?
C00A C008 C00I 119.2(6) . . ?
C00C C008 C00I 123.4(5) . . ?
C007 C009 C00P 121.8(6) . . ?
C00A C009 C007 118.3(6) . . ?
C00A C009 C00P 119.9(6) . . ?
C008 C00A O003 118.6(6) . . ?
C009 C00A O003 116.2(6) . . ?
C009 C00A C008 125.1(6) . . ?
H00N N00B H00O 104.3 . . ?
C00J N00B H00N 108.6 . . ?
C00J N00B H00O 146.0 . . ?
C005 C00C C00I 118.4(5) . 5 ?
C008 C00C C005 117.0(6) . . ?
C008 C00C C00I 124.4(6) . 5 ?
C00H C00E H00E 118.7 . . ?
C00H C00E C00M 122.6(7) . . ?
C00M C00E H00E 118.7 . . ?
C007 C00F H00A 109.5 . . ?
C007 C00F H00B 109.5 . . ?
C007 C00F H00C 109.5 . . ?
H00A C00F H00B 109.5 . . ?
H00A C00F H00C 109.5 . . ?
H00B C00F H00C 109.5 . . ?
C00H C00G H00G 119.0 . . ?
C00K C00G H00G 119.0 . . ?
C00K C00G C00H 122.0(7) . . ?
C00E C00H P001 123.8(6) . . ?
C00E C00H C00G 117.5(7) . . ?
C00G C00H P001 118.8(6) . . ?
C008 C00I H00D 108.8 . . ?
C008 C00I H00F 108.8 . . ?
C00C C00I C008 113.9(4) 9 . ?
C00C C00I H00D 108.8 9 . ?
C00C C00I H00F 108.8 9 . ?
H00D C00I H00F 107.7 . . ?
N00B C00J C00O 116.2(6) . . ?
C00N C00J N00B 121.2(5) . . ?
C00N C00J C00O 122.6(6) . . ?
C00G C00K H00K 120.5 . . ?
C00G C00K C00L 119.0(6) . . ?
C00L C00K H00K 120.5 . . ?
C00K C00L H00L 119.7 . . ?
C00M C00L C00K 120.5(6) . . ?
C00M C00L H00L 119.7 . . ?
C00E C00M C00L 118.3(6) . . ?
C00E C00M H00M 120.8 . . ?
C00L C00M H00M 120.8 . . ?
C00J C00N C00Q 123.5(4) . . ?
C00J C00N C00U 120.0(5) . . ?
C00U C00N C00Q 116.5(4) . . ?
C00J C00O C00R 119.9(6) . . ?
C00X C00O C00J 115.5(6) . . ?
C00X C00O C00R 124.5(5) . . ?
C009 C00P H00H 109.5 . . ?
C009 C00P H00I 109.5 . . ?
C009 C00P H00J 109.5 . . ?
H00H C00P H00I 109.5 . . ?
H00H C00P H00J 109.5 . . ?
H00I C00P H00J 109.5 . . ?
C00N C00Q H00Q 103.6 . . ?
C00N C00Q C00T 109.7(5) . . ?
C00N C00Q C00Y 115.2(6) . . ?
C00T C00Q H00Q 103.6 . . ?
C00Y C00Q H00Q 103.6 . . ?
C00Y C00Q C00T 118.9(7) . . ?
C00O C00R H00R 108.4 . . ?
C00O C00R C00W 110.6(7) . . ?
C00O C00R C6 110.4(8) . . ?
C00W C00R H00R 108.4 . . ?
C00W C00R C6 110.5(11) . . ?
C6 C00R H00R 108.4 . . ?
C00Q C00T H00P 109.5 . . ?
C00Q C00T H00S 109.5 . . ?
C00Q C00T H00T 109.5 . . ?
H00P C00T H00S 109.5 . . ?
H00P C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
C00N C00U H00U 122.5 . . ?
C00V C00U C00N 115.0(5) . . ?
C00V C00U H00U 122.5 . . ?
C00U C00V H00V 118.1 . . ?
C00U C00V C00X 123.8(6) . . ?
C00X C00V H00V 118.1 . . ?
C00R C00W H00W 109.5 . . ?
C00R C00W H00X 109.5 . . ?
C00R C00W H00Y 109.5 . . ?
H00W C00W H00X 109.5 . . ?
H00W C00W H00Y 109.5 . . ?
H00X C00W H00Y 109.5 . . ?
C00O C00X C00V 122.6(7) . . ?
C00O C00X H00Z 118.7 . . ?
C00V C00X H00Z 118.7 . . ?
C00Q C00Y H00 109.5 . . ?
C00Q C00Y H 109.5 . . ?
C00Q C00Y HA 109.5 . . ?
H00 C00Y H 109.5 . . ?
H00 C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00R C6 H6A 109.5 . . ?
C00R C6 H6B 109.5 . . ?
C00R C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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 O002 C005 C007 -100.9(6) . . . . ?
P001 O002 C005 C00C 82.3(6) . . . . ?
P001 O003 C00A C008 -78.3(7) 9 . . . ?
P001 O003 C00A C009 103.7(6) 9 . . . ?
O002 P001 C00H C00E 64.1(7) . . . . ?
O002 P001 C00H C00G -117.2(6) . . . . ?
O002 C005 C007 C009 -175.1(5) . . . . ?
O002 C005 C007 C00F 3.1(9) . . . . ?
O002 C005 C00C C008 174.3(5) . . . . ?
O002 C005 C00C C00I -0.1(8) . . . 5 ?
O003 P001 O002 C005 -94.1(5) 5 . . . ?
O003 P001 C00H C00E -43.6(7) 5 . . . ?
O003 P001 C00H C00G 135.1(6) 5 . . . ?
O004 P001 O002 C005 32.5(5) . . . . ?
O004 P001 C00H C00E -171.0(6) . . . . ?
O004 P001 C00H C00G 7.7(7) . . . . ?
C005 C007 C009 C00A 0.7(9) . . . . ?
C005 C007 C009 C00P -177.9(6) . . . . ?
C007 C005 C00C C008 -2.3(9) . . . . ?
C007 C005 C00C C00I -176.8(6) . . . 5 ?
C007 C009 C00A O003 175.5(5) . . . . ?
C007 C009 C00A C008 -2.4(9) . . . . ?
C00A C008 C00C C005 0.7(8) . . . . ?
C00A C008 C00C C00I 174.8(5) . . . 5 ?
C00A C008 C00I C00C 91.4(6) . . . 9 ?
N00B C00J C00N C00Q -0.6(9) . . . . ?
N00B C00J C00N C00U 179.0(7) . . . . ?
N00B C00J C00O C00R 2.1(10) . . . . ?
N00B C00J C00O C00X 177.7(7) . . . . ?
C00C C005 C007 C009 1.6(10) . . . . ?
C00C C005 C007 C00F 179.8(6) . . . . ?
C00C C008 C00A O003 -176.2(5) . . . . ?
C00C C008 C00A C009 1.7(9) . . . . ?
C00C C008 C00I C00C -94.5(6) . . . 9 ?
C00F C007 C009 C00A -177.4(6) . . . . ?
C00F C007 C009 C00P 4.0(9) . . . . ?
C00G C00K C00L C00M -4.4(12) . . . . ?
C00H P001 O002 C005 158.7(5) . . . . ?
C00H C00E C00M C00L 0.0(12) . . . . ?
C00H C00G C00K C00L 4.4(13) . . . . ?
C00I C008 C00A O003 -1.7(8) . . . . ?
C00I C008 C00A C009 176.1(5) . . . . ?
C00I C008 C00C C005 -173.5(5) . . . . ?
C00I C008 C00C C00I 0.6(8) . . . 5 ?
C00J C00N C00Q C00T -70.9(8) . . . . ?
C00J C00N C00Q C00Y 151.7(6) . . . . ?
C00J C00N C00U C00V 4.5(9) . . . . ?
C00J C00O C00R C00W -139.2(9) . . . . ?
C00J C00O C00R C6 98.2(13) . . . . ?
C00J C00O C00X C00V 1.8(12) . . . . ?
C00K C00G C00H P001 179.1(7) . . . . ?
C00K C00G C00H C00E -2.1(12) . . . . ?
C00K C00L C00M C00E 2.2(10) . . . . ?
C00M C00E C00H P001 178.6(6) . . . . ?
C00M C00E C00H C00G -0.1(12) . . . . ?
C00N C00J C00O C00R 179.2(6) . . . . ?
C00N C00J C00O C00X -5.2(10) . . . . ?
C00N C00U C00V C00X -8.2(10) . . . . ?
C00O C00J C00N C00Q -177.6(6) . . . . ?
C00O C00J C00N C00U 2.0(9) . . . . ?
C00P C009 C00A O003 -5.9(8) . . . . ?
C00P C009 C00A C008 176.2(6) . . . . ?
C00Q C00N C00U C00V -175.8(6) . . . . ?
C00R C00O C00X C00V 177.1(7) . . . . ?
C00U C00N C00Q C00T 109.5(7) . . . . ?
C00U C00N C00Q C00Y -27.9(8) . . . . ?
C00U C00V C00X C00O 5.2(12) . . . . ?
C00X C00O C00R C00W 45.7(12) . . . . ?
C00X C00O C00R C6 -77.0(13) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.045 0.445 -0.081 4981 1371 ' '
2 0.152 0.152 0.152 50 27 ' '
3 0.848 0.848 0.152 50 28 ' '
4 0.242 0.758 0.242 8 0 ' '
5 0.758 0.242 0.242 8 0 ' '
6 0.258 0.258 0.258 8 0 ' '
7 0.742 0.742 0.258 8 0 ' '
8 0.348 0.652 0.348 50 28 ' '
9 0.652 0.348 0.348 50 27 ' '
10 0.348 0.348 0.652 50 28 ' '
11 0.652 0.652 0.652 50 27 ' '
12 0.258 0.742 0.742 8 0 ' '
13 0.742 0.258 0.742 8 0 ' '
14 0.242 0.242 0.758 8 0 ' '
15 0.758 0.758 0.758 8 0 ' '
16 0.152 0.848 0.848 50 27 ' '
17 0.848 0.152 0.848 50 28 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.794(4)
2 0.206(4)

####################################################################### 
# 
# 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_1a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2251929'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C8 H16 O4'
_chemical_formula_sum            'C53 H55 O13 P3'
_chemical_formula_weight         992.88
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   17.3052(12)
_cell_length_b                   9.0255(10)
_cell_length_c                   17.3209(18)
_cell_angle_alpha                90
_cell_angle_beta                 119.957(2)
_cell_angle_gamma                90
_cell_volume                     2343.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      25.898
_cell_measurement_theta_min      2.632
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1752 before and 0.1172 after correction.
The Ratio of minimum to maximum transmission is 0.7397.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2030
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            104871
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3231
_reflns_number_total             5706
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+3.6215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C005
 1.55 with sigma of 0.02
 C9-C14 = C12-C10 = C9_$1-C14_$1 = C12_$1-C10_$1
 1.5 with sigma of 0.02
 C9A-C14A = C12A_$1-C10A_$1 = C9A_$1-C14A_$1 = C12A-C10A
 1.5 with sigma of 0.02
 C12A-C10A \\sim C9A-C14A \\sim C12A_$1-C10A_$1 \\sim C9A_$1-C14A_$1
 with sigma of 0.02
 P002-O00I \\sim P002-O00J \\sim P003-O00K \\sim P003-O00H \\sim P001-O00L
\\sim P001-O00B
 with sigma of 0.02
 C10A-O5A \\sim C14A_$1-O6A_$1 \\sim C10A_$1-O5A_$1 \\sim C14A-O6A
 with sigma of 0.02
 C2-C005 \\sim C7-C007 \\sim C6-C006 \\sim C3-C008 \\sim C11-C004 \\sim C8-C009
 with sigma of 0.02
 O5A_$1-C14A \\sim O5A_$1-C12A_$1 \\sim O6A_$1-C9A_$1 \\sim O6A_$1-C10A_$1
\\sim O5A-C14A_$1 ~
 O5A-C12A \\sim O6A-C10A \\sim O6A-C9A
 with sigma of 0.02
 O6-C9 \\sim O6-C10 \\sim O5-C12 \\sim O5-C14_$1 \\sim O6_$1-C9_$1 \\sim
O6_$1-C10_$1 \\sim O5_$1-
 C12_$1 \\sim O5_$1-C14
 with sigma of 0.02
 O00I-C011 \\sim O00J-C00X \\sim O00B-C00U \\sim O00L-C012 \\sim O00H-C00W
\\sim O00K-C017
 with sigma of 0.02
 C12A-C14A_$1 \\sim C9A_$1-C10A_$1 \\sim C12A_$1-C14A \\sim C9A-C10A
 with sigma of 0.02
 C14-C12_$1 \\sim C10_$1-C9_$1 \\sim C14_$1-C12 \\sim C10-C9
 with sigma of 0.02
 C9-O5_$1 \\sim C12_$1-O6_$1 \\sim C9_$1-O5 \\sim C12-O6
 with sigma of 0.02
 P003-C00G \\sim P002-C00C \\sim P001-C00F
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14A \\sim C14A \\sim C9A \\sim O5A \\sim O6A \\sim C12A \\sim C10A \\sim C10A
\\sim C12A \\sim O6A \\sim O5A \\sim C9A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
O5 \\sim C9 \\sim O6 \\sim C14 \\sim C10 \\sim O5 \\sim C12 \\sim C12 \\sim C10
\\sim C14 \\sim O6 \\sim C9: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Uanis(C01B) \\sim Ueq, Uanis(P001) \\sim Ueq, Uanis(O00B) \\sim Ueq,
Uanis(C00F) \\sim Ueq, Uanis(O00L) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C00U)
\\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C006) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C00E) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C007) \\sim Ueq,
Uanis(C008) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C010)
\\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C005) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C015)
\\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(O00J) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(O00H) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(P002) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(P003) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C00C) \\sim Ueq,
Uanis(O00I) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C004) \\sim Ueq, Uanis(C00G)
\\sim Ueq, Uanis(O00K) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C009) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C01A)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C00A) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C00D) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C013) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(O6A)=Sof(C10A)=
 Sof(H10C)=Sof(H10D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(O5A)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(O5)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(O6)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Fixed Sof: P001(0.5) P002(0.5) P003(0.5) C009(0.5) C004(0.5) C011(0.5)
 C00Q(0.5) C014(0.5) C017(0.5) C00A(0.5) H00A(0.5) C016(0.5) H016(0.5)
 C01C(0.5) H01C(0.5) C018(0.5) H018(0.5) C00C(0.5) C4(0.5) H4(0.5) O00B(0.5)
 C00D(0.5) H00D(0.5) C013(0.5) H013(0.5) C01B(0.5) H01B(0.5) C01A(0.5)
 H01A(0.5) C00G(0.5) C5(0.5) H5(0.5) C00E(0.5) H00E(0.5) C00T(0.5) H00T(0.5)
 C01D(0.5) H01D(0.5) C019(0.5) H019(0.5) C00F(0.5) C1(0.5) H1(0.5) O00H(0.5)
 O00I(0.5) O00J(0.5) O00K(0.5) O00L(0.5) C00R(0.5) C00Z(0.5) C012(0.5)
 C007(0.5) C005(0.5) C00W(0.5) C00X(0.5) C008(0.5) C006(0.5) C00U(0.5)
 C00S(0.5) C00V(0.5) C00Y(0.5) H00B(0.5) H00C(0.5) C010(0.5) H01E(0.5)
 H01F(0.5) C015(0.5) H01G(0.5) H01H(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) O2(0.5) O1(0.5) O3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00Y(H00B,H00C), C010(H01E,H01F), C015(H01G,H01H), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B), C14A(H14C,H14D), C9A(H9AA,H9AB),
 C10A(H10C,H10D), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C016(H016), C01C(H01C), C018(H018), C4(H4), C00D(H00D),
 C013(H013), C01B(H01B), C01A(H01A), C5(H5), C00E(H00E), C00T(H00T), C01D(H01D),
  C019(H019), C1(H1)
5.c Fitted hexagon refined as free rotating group:
 C009(C004,C011,C00Q,C014,C017), C00A(C016,C01C,C018,C00C,C4), C00D(C013,C01B,
 C01A,C00G,C5), C00E(C00T,C01D,C019,C00F,C1), C00R(C00Z,C012,C007,C005,C00W),
 C00X(C008,C006,C00U,C00S,C00V)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_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 0.93963(11) 0.7773(10) 0.04371(10) 0.050(2) Uani 0.5 1 d D U P A -1
P002 P 0.45627(11) 0.7773(10) -0.10408(10) 0.051(2) Uani 0.5 1 d D U P A -1
P003 P 0.60415(10) 0.7776(9) -0.43954(11) 0.050(2) Uani 0.5 1 d D U P A -1
C009 C 0.4296(2) 0.7843(6) -0.3910(2) 0.045(3) Uani 0.5 1 d DG U P A -1
C004 C 0.4021(2) 0.7841(6) -0.3281(2) 0.044(2) Uani 0.5 1 d DG U P A -1
C011 C 0.4530(2) 0.8555(7) -0.2469(2) 0.060(2) Uani 0.5 1 d DG U P A -1
C00Q C 0.5315(3) 0.9271(6) -0.2286(2) 0.057(2) Uani 0.5 1 d G U P A -1
C014 C 0.5590(2) 0.9273(6) -0.2914(3) 0.0559(19) Uani 0.5 1 d G U P A -1
C017 C 0.5081(2) 0.8559(7) -0.3726(2) 0.058(2) Uani 0.5 1 d DG U P A -1
C00A C 0.2220(2) 0.7815(7) -0.1071(3) 0.063(3) Uani 0.5 1 d G U P A -1
H00A H 0.1686 0.8370 -0.1396 0.076 Uiso 0.5 1 calc R U P A -1
C016 C 0.2303(3) 0.6810(7) -0.0426(4) 0.075(3) Uani 0.5 1 d G U P A -1
H016 H 0.1826 0.6679 -0.0309 0.090 Uiso 0.5 1 calc R U P A -1
C01C C 0.3084(4) 0.5997(7) 0.0049(3) 0.080(3) Uani 0.5 1 d G U P A -1
H01C H 0.3141 0.5310 0.0491 0.096 Uiso 0.5 1 calc R U P A -1
C018 C 0.3782(3) 0.6188(7) -0.0121(3) 0.075(3) Uani 0.5 1 d G U P A -1
H018 H 0.4316 0.5633 0.0204 0.090 Uiso 0.5 1 calc R U P A -1
C00C C 0.3699(2) 0.7193(8) -0.0766(3) 0.058(3) Uani 0.5 1 d DG U P A -1
C4 C 0.2918(3) 0.8006(6) -0.1241(3) 0.062(3) Uani 0.5 1 d G U P A -1
H4 H 0.2861 0.8693 -0.1682 0.075 Uiso 0.5 1 calc R U P A -1
O00B O 0.8906(3) 0.8660(7) 0.0812(3) 0.0626(15) Uani 0.5 1 d D U P A -1
C00D C 0.6073(3) 0.7815(7) -0.6709(3) 0.064(3) Uani 0.5 1 d G U P A -1
H00D H 0.6398 0.8372 -0.6917 0.076 Uiso 0.5 1 calc R U P A -1
C013 C 0.5427(4) 0.6811(7) -0.7271(2) 0.076(3) Uani 0.5 1 d G U P A -1
H013 H 0.5312 0.6680 -0.7864 0.092 Uiso 0.5 1 calc R U P A -1
C01B C 0.4951(3) 0.5996(7) -0.6967(3) 0.081(3) Uani 0.5 1 d G U P A -1
H01B H 0.4510 0.5310 -0.7351 0.097 Uiso 0.5 1 calc R U P A -1
C01A C 0.5120(3) 0.6187(7) -0.6100(3) 0.075(3) Uani 0.5 1 d G U P A -1
H01A H 0.4794 0.5630 -0.5891 0.090 Uiso 0.5 1 calc R U P A -1
C00G C 0.5765(3) 0.7192(8) -0.5537(2) 0.058(3) Uani 0.5 1 d DG U P A -1
C5 C 0.6241(3) 0.8006(6) -0.5842(3) 0.063(3) Uani 0.5 1 d G U P A -1
H5 H 0.6682 0.8693 -0.5457 0.075 Uiso 0.5 1 calc R U P A -1
C00E C 1.1713(3) 0.7813(7) 0.2781(2) 0.064(3) Uani 0.5 1 d G U P A -1
H00E H 1.1924 0.8366 0.3316 0.077 Uiso 0.5 1 calc R U P A -1
C00T C 1.2273(2) 0.6805(7) 0.2695(3) 0.074(3) Uani 0.5 1 d G U P A -1
H00T H 1.2866 0.6670 0.3170 0.089 Uiso 0.5 1 calc R U P A -1
C01D C 1.1965(3) 0.5995(7) 0.1913(4) 0.079(3) Uani 0.5 1 d G U P A -1
H01D H 1.2347 0.5307 0.1854 0.095 Uiso 0.5 1 calc R U P A -1
C019 C 1.1097(3) 0.6193(7) 0.1217(3) 0.074(2) Uani 0.5 1 d G U P A -1
H019 H 1.0886 0.5639 0.0683 0.089 Uiso 0.5 1 calc R U P A -1
C00F C 1.0537(2) 0.7200(8) 0.1303(2) 0.058(3) Uani 0.5 1 d DG U P A -1
C1 C 1.0845(3) 0.8010(6) 0.2085(3) 0.062(3) Uani 0.5 1 d G U P A -1
H1 H 1.0463 0.8699 0.2144 0.074 Uiso 0.5 1 calc R U P A -1
O00H O 0.6908(3) 0.8658(7) -0.3905(3) 0.0624(15) Uani 0.5 1 d D U P A -1
O00I O 0.4189(3) 0.8660(7) -0.1908(3) 0.0632(15) Uani 0.5 1 d D U P A -1
O00J O 0.5324(3) 0.8637(8) -0.0281(3) 0.0652(15) Uani 0.5 1 d D U P A -1
O00K O 0.5282(3) 0.8638(8) -0.4396(3) 0.0654(15) Uani 0.5 1 d D U P A -1
O00L O 0.9396(3) 0.8632(7) -0.0321(3) 0.0641(15) Uani 0.5 1 d D U P A -1
C00R C 0.7283(2) 0.9279(6) -0.2402(2) 0.0559(19) Uani 0.5 1 d G U P A -1
C00Z C 0.7913(3) 0.9283(6) -0.1499(2) 0.056(2) Uani 0.5 1 d G U P A -1
C012 C 0.8725(2) 0.8567(7) -0.11964(17) 0.058(2) Uani 0.5 1 d DG U P A -1
C007 C 0.8908(2) 0.7846(6) -0.1797(2) 0.044(3) Uani 0.5 1 d DG U P A -1
C005 C 0.8278(2) 0.7842(6) -0.2700(2) 0.044(3) Uani 0.5 1 d DG U P A -1
C00W C 0.7466(2) 0.8559(7) -0.30026(17) 0.060(2) Uani 0.5 1 d DG U P A -1
C00X C 0.61940(17) 0.8557(7) -0.0080(2) 0.058(2) Uani 0.5 1 d DG U P A -1
C008 C 0.6795(2) 0.7841(6) 0.0703(2) 0.045(3) Uani 0.5 1 d DG U P A -1
C006 C 0.7699(2) 0.7840(6) 0.0978(2) 0.043(2) Uani 0.5 1 d DG U P A -1
C00U C 0.80028(17) 0.8556(7) 0.0469(2) 0.059(2) Uani 0.5 1 d DG U P A -1
C00S C 0.7402(2) 0.9272(6) -0.0314(2) 0.0552(19) Uani 0.5 1 d G U P A -1
C00V C 0.6498(2) 0.9273(6) -0.0589(2) 0.057(2) Uani 0.5 1 d G U P A -1
C00Y C 0.6403(4) 1.0176(10) -0.2792(4) 0.057(2) Uani 0.5 1 d . U P A -1
H00B H 0.6494 1.1024 -0.2393 0.068 Uiso 0.5 1 calc R U P A -1
H00C H 0.6266 1.0583 -0.3378 0.068 Uiso 0.5 1 calc R U P A -1
C010 C 0.7791(4) 1.0164(10) -0.0803(4) 0.058(2) Uani 0.5 1 d . U P A -1
H01E H 0.7392 1.1015 -0.1106 0.070 Uiso 0.5 1 calc R U P A -1
H01F H 0.8377 1.0567 -0.0354 0.070 Uiso 0.5 1 calc R U P A -1
C015 C 0.5805(4) 1.0156(10) -0.1400(4) 0.058(2) Uani 0.5 1 d . U P A -1
H01G H 0.6108 1.1013 -0.1490 0.070 Uiso 0.5 1 calc R U P A -1
H01H H 0.5354 1.0552 -0.1262 0.070 Uiso 0.5 1 calc R U P A -1
C11 C 0.3223(4) 0.6890(10) -0.3415(4) 0.072(3) Uani 0.5 1 d D U P A -1
H11A H 0.2785 0.6827 -0.4052 0.107 Uiso 0.5 1 calc R U P A -1
H11B H 0.2945 0.7346 -0.3100 0.107 Uiso 0.5 1 calc R U P A -1
H11C H 0.3432 0.5893 -0.3179 0.107 Uiso 0.5 1 calc R U P A -1
C6 C 0.8363(5) 0.6889(10) 0.1775(4) 0.073(4) Uani 0.5 1 d D U P A -1
H6A H 0.8413 0.5906 0.1563 0.110 Uiso 0.5 1 calc R U P A -1
H6B H 0.8150 0.6785 0.2201 0.110 Uiso 0.5 1 calc R U P A -1
H6C H 0.8949 0.7369 0.2069 0.110 Uiso 0.5 1 calc R U P A -1
C2 C 0.8413(5) 0.6880(10) -0.3364(4) 0.072(3) Uani 0.5 1 d D U P A -1
H2A H 0.9046 0.6876 -0.3190 0.108 Uiso 0.5 1 calc R U P A -1
H2B H 0.8061 0.7291 -0.3965 0.108 Uiso 0.5 1 calc R U P A -1
H2C H 0.8217 0.5864 -0.3356 0.108 Uiso 0.5 1 calc R U P A -1
C3 C 0.6427(4) 0.7055(10) 0.1255(4) 0.059(4) Uani 0.5 1 d D U P A -1
H3A H 0.6518 0.7694 0.1751 0.088 Uiso 0.5 1 calc R U P A -1
H3B H 0.6743 0.6117 0.1489 0.088 Uiso 0.5 1 calc R U P A -1
H3C H 0.5788 0.6861 0.0871 0.088 Uiso 0.5 1 calc R U P A -1
C7 C 0.9827(4) 0.7066(12) -0.1430(4) 0.063(4) Uani 0.5 1 d D U P A -1
H7A H 1.0239 0.7724 -0.1501 0.095 Uiso 0.5 1 calc R U P A -1
H7B H 0.9751 0.6147 -0.1761 0.095 Uiso 0.5 1 calc R U P A -1
H7C H 1.0071 0.6837 -0.0797 0.095 Uiso 0.5 1 calc R U P A -1
C8 C 0.3750(4) 0.7062(11) -0.4823(4) 0.063(4) Uani 0.5 1 d D U P A -1
H8A H 0.3563 0.6081 -0.4735 0.094 Uiso 0.5 1 calc R U P A -1
H8B H 0.4119 0.6954 -0.5102 0.094 Uiso 0.5 1 calc R U P A -1
H8C H 0.3221 0.7657 -0.5209 0.094 Uiso 0.5 1 calc R U P A -1
O2 O 0.8999(4) 0.6153(9) 0.0165(4) 0.081(2) Uani 0.5 1 d . U P A -1
O1 O 0.4838(4) 0.6159(9) -0.1164(4) 0.079(2) Uani 0.5 1 d . U P A -1
O3 O 0.6159(4) 0.6145(9) -0.4003(4) 0.081(2) Uani 0.5 1 d . U P A -1
C9 C 0.1153(15) 0.968(4) -0.5443(13) 0.238(10) Uani 0.547(14) 1 d D U P B 1
H9A H 0.1276 0.8655 -0.5209 0.286 Uiso 0.547(14) 1 calc R U P B 1
H9B H 0.1560 0.9855 -0.5681 0.286 Uiso 0.547(14) 1 calc R U P B 1
C10 C 0.1415(15) 1.060(3) -0.3953(14) 0.226(9) Uani 0.547(14) 1 d D U P B 1
H10A H 0.0963 1.1381 -0.4081 0.271 Uiso 0.547(14) 1 calc R U P B 1
H10B H 0.1990 1.1025 -0.3491 0.271 Uiso 0.547(14) 1 calc R U P B 1
O5 O 0.0472(11) 0.953(3) -0.3395(18) 0.307(13) Uani 0.547(14) 1 d D U P B 1
C12 C 0.1209(11) 0.943(3) -0.3480(12) 0.222(9) Uani 0.547(14) 1 d D U P B 1
H12A H 0.1167 0.8478 -0.3786 0.266 Uiso 0.547(14) 1 calc R U P B 1
H12B H 0.1731 0.9346 -0.2872 0.266 Uiso 0.547(14) 1 calc R U P B 1
O6 O 0.1486(10) 1.054(3) -0.4704(12) 0.238(7) Uani 0.547(14) 1 d D U P B 1
C14 C 0.0278(12) 0.960(3) -0.6227(12) 0.204(9) Uani 0.547(14) 1 d D U P B 1
H14A H 0.0411 0.9464 -0.6716 0.245 Uiso 0.547(14) 1 calc R U P B 1
H14B H 0.0051 0.8625 -0.6163 0.245 Uiso 0.547(14) 1 calc R U P B 1
C14A C 0.0753(16) 1.076(3) -0.3903(12) 0.182(9) Uani 0.453(14) 1 d D U P B 2
H14C H 0.0927 1.1629 -0.3503 0.219 Uiso 0.453(14) 1 calc R U P B 2
H14D H 0.0368 1.1120 -0.4520 0.219 Uiso 0.453(14) 1 calc R U P B 2
C9A C 0.1574(17) 1.011(4) -0.3839(18) 0.227(12) Uani 0.453(14) 1 d D U P B 2
H9AA H 0.1935 1.0844 -0.3947 0.272 Uiso 0.453(14) 1 calc R U P B 2
H9AB H 0.1948 0.9576 -0.3273 0.272 Uiso 0.453(14) 1 calc R U P B 2
O6A O 0.1097(12) 0.919(3) -0.4545(13) 0.227(9) Uani 0.453(14) 1 d D U P B 2
C10A C 0.0996(19) 0.954(3) -0.5355(15) 0.200(9) Uani 0.453(14) 1 d D U P B 2
H10C H 0.0695 0.8726 -0.5785 0.240 Uiso 0.453(14) 1 calc R U P B 2
H10D H 0.1583 0.9723 -0.5305 0.240 Uiso 0.453(14) 1 calc R U P B 2
C12A C 0.0441(18) 1.091(3) -0.5650(17) 0.196(9) Uani 0.453(14) 1 d D U P B 2
H12C H 0.0319 1.1323 -0.5192 0.235 Uiso 0.453(14) 1 calc R U P B 2
H12D H 0.0680 1.1684 -0.5878 0.235 Uiso 0.453(14) 1 calc R U P B 2
O5A O -0.0261(18) 1.017(3) -0.6304(17) 0.256(11) Uani 0.453(14) 1 d D U P B 2


_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 O00B 1.528(7) . ?
P001 C00F 1.859(4) . ?
P001 O00L 1.525(6) . ?
P001 O2 1.584(11) . ?
P002 C00C 1.856(4) . ?
P002 O00I 1.531(7) . ?
P002 O00J 1.531(7) . ?
P002 O1 1.580(12) . ?
P003 C00G 1.863(4) . ?
P003 O00H 1.527(7) . ?
P003 O00K 1.527(6) . ?
P003 O3 1.592(11) . ?
C009 C004 1.3900 . ?
C009 C017 1.3900 . ?
C009 C8 1.549(7) . ?
C004 C011 1.3900 . ?
C004 C11 1.541(7) . ?
C011 C00Q 1.3900 . ?
C011 O00I 1.369(4) . ?
C00Q C014 1.3900 . ?
C00Q C015 1.553(8) . ?
C014 C017 1.3900 . ?
C014 C00Y 1.546(8) . ?
C017 O00K 1.369(5) . ?
C00A H00A 0.9500 . ?
C00A C016 1.3900 . ?
C00A C4 1.3900 . ?
C016 H016 0.9500 . ?
C016 C01C 1.3900 . ?
C01C H01C 0.9500 . ?
C01C C018 1.3900 . ?
C018 H018 0.9500 . ?
C018 C00C 1.3900 . ?
C00C C4 1.3900 . ?
C4 H4 0.9500 . ?
O00B C00U 1.370(5) . ?
C00D H00D 0.9500 . ?
C00D C013 1.3900 . ?
C00D C5 1.3900 . ?
C013 H013 0.9500 . ?
C013 C01B 1.3900 . ?
C01B H01B 0.9500 . ?
C01B C01A 1.3900 . ?
C01A H01A 0.9500 . ?
C01A C00G 1.3900 . ?
C00G C5 1.3900 . ?
C5 H5 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00T 1.3900 . ?
C00E C1 1.3900 . ?
C00T H00T 0.9500 . ?
C00T C01D 1.3900 . ?
C01D H01D 0.9500 . ?
C01D C019 1.3900 . ?
C019 H019 0.9500 . ?
C019 C00F 1.3900 . ?
C00F C1 1.3900 . ?
C1 H1 0.9500 . ?
O00H C00W 1.370(4) . ?
O00J C00X 1.367(5) . ?
O00L C012 1.375(5) . ?
C00R C00Z 1.3900 . ?
C00R C00W 1.3900 . ?
C00R C00Y 1.551(8) . ?
C00Z C012 1.3900 . ?
C00Z C010 1.544(8) . ?
C012 C007 1.3900 . ?
C007 C005 1.3900 . ?
C007 C7 1.557(7) . ?
C005 C00W 1.3900 . ?
C005 C2 1.549(7) . ?
C00X C008 1.3900 . ?
C00X C00V 1.3900 . ?
C008 C006 1.3900 . ?
C008 C3 1.558(7) . ?
C006 C00U 1.3900 . ?
C006 C6 1.543(7) . ?
C00U C00S 1.3900 . ?
C00S C00V 1.3900 . ?
C00S C010 1.545(8) . ?
C00V C015 1.537(8) . ?
C00Y H00B 0.9900 . ?
C00Y H00C 0.9900 . ?
C010 H01E 0.9900 . ?
C010 H01F 0.9900 . ?
C015 H01G 0.9900 . ?
C015 H01H 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 O6 1.353(17) . ?
C9 C14 1.446(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.488(14) . ?
C10 O6 1.370(17) . ?
O5 C12 1.359(17) . ?
O5 C14 1.372(18) 3_574 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 O5 1.372(18) 3_574 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C9A 1.487(12) . ?
C14A O5A 1.36(2) 3_574 ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A O6A 1.36(2) . ?
O6A C10A 1.36(2) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C12A 1.490(12) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A O5A 1.35(2) . ?
O5A C14A 1.36(2) 3_574 ?

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
O00B P001 C00F 113.2(2) . . ?
O00B P001 O2 111.1(4) . . ?
O00L P001 O00B 109.8(6) . . ?
O00L P001 C00F 112.3(3) . . ?
O00L P001 O2 113.5(4) . . ?
O2 P001 C00F 96.4(5) . . ?
O00I P002 C00C 113.5(2) . . ?
O00I P002 O00J 109.8(6) . . ?
O00I P002 O1 110.9(4) . . ?
O00J P002 C00C 112.4(3) . . ?
O00J P002 O1 113.4(4) . . ?
O1 P002 C00C 96.4(5) . . ?
O00H P003 C00G 113.5(2) . . ?
O00H P003 O3 111.4(4) . . ?
O00K P003 C00G 112.3(3) . . ?
O00K P003 O00H 109.9(6) . . ?
O00K P003 O3 113.4(4) . . ?
O3 P003 C00G 95.8(5) . . ?
C004 C009 C017 120.0 . . ?
C004 C009 C8 121.8(4) . . ?
C017 C009 C8 118.2(4) . . ?
C009 C004 C11 120.9(4) . . ?
C011 C004 C009 120.0 . . ?
C011 C004 C11 118.6(4) . . ?
C004 C011 C00Q 120.0 . . ?
O00I C011 C004 118.0(3) . . ?
O00I C011 C00Q 121.6(3) . . ?
C011 C00Q C014 120.0 . . ?
C011 C00Q C015 117.0(4) . . ?
C014 C00Q C015 122.8(4) . . ?
C00Q C014 C00Y 122.5(4) . . ?
C017 C014 C00Q 120.0 . . ?
C017 C014 C00Y 117.2(3) . . ?
C014 C017 C009 120.0 . . ?
O00K C017 C009 117.6(3) . . ?
O00K C017 C014 122.1(4) . . ?
C016 C00A H00A 120.0 . . ?
C016 C00A C4 120.0 . . ?
C4 C00A H00A 120.0 . . ?
C00A C016 H016 120.0 . . ?
C01C C016 C00A 120.0 . . ?
C01C C016 H016 120.0 . . ?
C016 C01C H01C 120.0 . . ?
C018 C01C C016 120.0 . . ?
C018 C01C H01C 120.0 . . ?
C01C C018 H018 120.0 . . ?
C01C C018 C00C 120.0 . . ?
C00C C018 H018 120.0 . . ?
C018 C00C P002 128.1(3) . . ?
C4 C00C P002 111.6(3) . . ?
C4 C00C C018 120.0 . . ?
C00A C4 H4 120.0 . . ?
C00C C4 C00A 120.0 . . ?
C00C C4 H4 120.0 . . ?
C00U O00B P001 122.4(4) . . ?
C013 C00D H00D 120.0 . . ?
C013 C00D C5 120.0 . . ?
C5 C00D H00D 120.0 . . ?
C00D C013 H013 120.0 . . ?
C01B C013 C00D 120.0 . . ?
C01B C013 H013 120.0 . . ?
C013 C01B H01B 120.0 . . ?
C013 C01B C01A 120.0 . . ?
C01A C01B H01B 120.0 . . ?
C01B C01A H01A 120.0 . . ?
C00G C01A C01B 120.0 . . ?
C00G C01A H01A 120.0 . . ?
C01A C00G P003 128.3(3) . . ?
C5 C00G P003 111.5(3) . . ?
C5 C00G C01A 120.0 . . ?
C00D C5 H5 120.0 . . ?
C00G C5 C00D 120.0 . . ?
C00G C5 H5 120.0 . . ?
C00T C00E H00E 120.0 . . ?
C00T C00E C1 120.0 . . ?
C1 C00E H00E 120.0 . . ?
C00E C00T H00T 120.0 . . ?
C00E C00T C01D 120.0 . . ?
C01D C00T H00T 120.0 . . ?
C00T C01D H01D 120.0 . . ?
C019 C01D C00T 120.0 . . ?
C019 C01D H01D 120.0 . . ?
C01D C019 H019 120.0 . . ?
C01D C019 C00F 120.0 . . ?
C00F C019 H019 120.0 . . ?
C019 C00F P001 127.7(3) . . ?
C019 C00F C1 120.0 . . ?
C1 C00F P001 112.1(3) . . ?
C00E C1 H1 120.0 . . ?
C00F C1 C00E 120.0 . . ?
C00F C1 H1 120.0 . . ?
C00W O00H P003 122.5(4) . . ?
C011 O00I P002 122.6(4) . . ?
C00X O00J P002 123.9(4) . . ?
C017 O00K P003 123.8(4) . . ?
C012 O00L P001 124.4(4) . . ?
C00Z C00R C00W 120.0 . . ?
C00Z C00R C00Y 122.4(4) . . ?
C00W C00R C00Y 117.3(3) . . ?
C00R C00Z C010 122.9(4) . . ?
C012 C00Z C00R 120.0 . . ?
C012 C00Z C010 116.9(4) . . ?
O00L C012 C00Z 122.3(4) . . ?
O00L C012 C007 117.6(3) . . ?
C00Z C012 C007 120.0 . . ?
C012 C007 C7 118.3(3) . . ?
C005 C007 C012 120.0 . . ?
C005 C007 C7 121.7(3) . . ?
C007 C005 C00W 120.0 . . ?
C007 C005 C2 120.9(4) . . ?
C00W C005 C2 118.7(4) . . ?
O00H C00W C00R 122.0(4) . . ?
O00H C00W C005 117.7(3) . . ?
C005 C00W C00R 120.0 . . ?
O00J C00X C008 117.6(3) . . ?
O00J C00X C00V 122.1(4) . . ?
C008 C00X C00V 120.0 . . ?
C00X C008 C006 120.0 . . ?
C00X C008 C3 118.4(3) . . ?
C006 C008 C3 121.6(3) . . ?
C008 C006 C00U 120.0 . . ?
C008 C006 C6 121.0(4) . . ?
C00U C006 C6 118.5(4) . . ?
O00B C00U C006 117.9(3) . . ?
O00B C00U C00S 121.7(3) . . ?
C00S C00U C006 120.0 . . ?
C00U C00S C00V 120.0 . . ?
C00U C00S C010 117.4(4) . . ?
C00V C00S C010 122.4(4) . . ?
C00X C00V C015 116.8(4) . . ?
C00S C00V C00X 120.0 . . ?
C00S C00V C015 123.0(4) . . ?
C014 C00Y C00R 114.4(6) . . ?
C014 C00Y H00B 108.7 . . ?
C014 C00Y H00C 108.7 . . ?
C00R C00Y H00B 108.7 . . ?
C00R C00Y H00C 108.7 . . ?
H00B C00Y H00C 107.6 . . ?
C00Z C010 C00S 115.3(6) . . ?
C00Z C010 H01E 108.5 . . ?
C00Z C010 H01F 108.5 . . ?
C00S C010 H01E 108.5 . . ?
C00S C010 H01F 108.5 . . ?
H01E C010 H01F 107.5 . . ?
C00Q C015 H01G 108.4 . . ?
C00Q C015 H01H 108.4 . . ?
C00V C015 C00Q 115.3(6) . . ?
C00V C015 H01G 108.4 . . ?
C00V C015 H01H 108.4 . . ?
H01G C015 H01H 107.5 . . ?
C004 C11 H11A 109.5 . . ?
C004 C11 H11B 109.5 . . ?
C004 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C006 C6 H6A 109.5 . . ?
C006 C6 H6B 109.5 . . ?
C006 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C005 C2 H2A 109.5 . . ?
C005 C2 H2B 109.5 . . ?
C005 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C008 C3 H3A 109.5 . . ?
C008 C3 H3B 109.5 . . ?
C008 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C007 C7 H7A 109.5 . . ?
C007 C7 H7B 109.5 . . ?
C007 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C009 C8 H8A 109.5 . . ?
C009 C8 H8B 109.5 . . ?
C009 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 105.5 . . ?
O6 C9 H9A 104.2 . . ?
O6 C9 H9B 104.2 . . ?
O6 C9 C14 132(2) . . ?
C14 C9 H9A 104.2 . . ?
C14 C9 H9B 104.2 . . ?
H10A C10 H10B 105.7 . . ?
C12 C10 H10A 104.6 . . ?
C12 C10 H10B 104.6 . . ?
O6 C10 H10A 104.6 . . ?
O6 C10 H10B 104.6 . . ?
O6 C10 C12 131(2) . . ?
C12 O5 C14 135(2) . 3_574 ?
C10 C12 H12A 107.2 . . ?
C10 C12 H12B 107.2 . . ?
O5 C12 C10 120(2) . . ?
O5 C12 H12A 107.2 . . ?
O5 C12 H12B 107.2 . . ?
H12A C12 H12B 106.9 . . ?
C9 O6 C10 136(2) . . ?
C9 C14 H14A 103.2 . . ?
C9 C14 H14B 103.2 . . ?
O5 C14 C9 136(2) 3_574 . ?
O5 C14 H14A 103.2 3_574 . ?
O5 C14 H14B 103.2 3_574 . ?
H14A C14 H14B 105.2 . . ?
H14C C14A H14D 107.4 . . ?
C9A C14A H14C 108.3 . . ?
C9A C14A H14D 108.3 . . ?
O5A C14A H14C 108.3 3_574 . ?
O5A C14A H14D 108.3 3_574 . ?
O5A C14A C9A 116(3) 3_574 . ?
C14A C9A H9AA 113.2 . . ?
C14A C9A H9AB 113.2 . . ?
H9AA C9A H9AB 110.5 . . ?
O6A C9A C14A 92.6(17) . . ?
O6A C9A H9AA 113.2 . . ?
O6A C9A H9AB 113.2 . . ?
C10A O6A C9A 119(2) . . ?
O6A C10A H10C 110.5 . . ?
O6A C10A H10D 110.5 . . ?
O6A C10A C12A 106(2) . . ?
H10C C10A H10D 108.7 . . ?
C12A C10A H10C 110.5 . . ?
C12A C10A H10D 110.5 . . ?
C10A C12A H12C 113.3 . . ?
C10A C12A H12D 113.3 . . ?
H12C C12A H12D 110.6 . . ?
O5A C12A C10A 91.8(18) . . ?
O5A C12A H12C 113.3 . . ?
O5A C12A H12D 113.3 . . ?
C12A O5A C14A 120.0(19) . 3_574 ?

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 O00B C00U C006 108.9(5) . . . . ?
P001 O00B C00U C00S -78.0(7) . . . . ?
P001 C00F C1 C00E -174.9(5) . . . . ?
P001 O00L C012 C00Z 75.5(7) . . . . ?
P001 O00L C012 C007 -109.4(5) . . . . ?
P002 C00C C4 C00A -174.7(4) . . . . ?
P002 O00J C00X C008 -109.7(5) . . . . ?
P002 O00J C00X C00V 76.0(7) . . . . ?
P003 C00G C5 C00D -174.7(4) . . . . ?
P003 O00H C00W C00R -77.8(7) . . . . ?
P003 O00H C00W C005 109.1(5) . . . . ?
C009 C004 C011 C00Q 0.0 . . . . ?
C009 C004 C011 O00I 173.3(6) . . . . ?
C009 C017 O00K P003 -109.7(5) . . . . ?
C004 C009 C017 C014 0.0 . . . . ?
C004 C009 C017 O00K -174.5(6) . . . . ?
C004 C011 C00Q C014 0.0 . . . . ?
C004 C011 C00Q C015 174.9(5) . . . . ?
C004 C011 O00I P002 108.9(5) . . . . ?
C011 C00Q C014 C017 0.0 . . . . ?
C011 C00Q C014 C00Y 173.8(6) . . . . ?
C011 C00Q C015 C00V 90.0(5) . . . . ?
C00Q C011 O00I P002 -77.9(7) . . . . ?
C00Q C014 C017 C009 0.0 . . . . ?
C00Q C014 C017 O00K 174.2(6) . . . . ?
C00Q C014 C00Y C00R 96.2(6) . . . . ?
C014 C00Q C015 C00V -95.2(6) . . . . ?
C014 C017 O00K P003 76.0(7) . . . . ?
C017 C009 C004 C011 0.0 . . . . ?
C017 C009 C004 C11 -172.0(6) . . . . ?
C017 C014 C00Y C00R -89.9(5) . . . . ?
C00A C016 C01C C018 0.0 . . . . ?
C016 C00A C4 C00C 0.0 . . . . ?
C016 C01C C018 C00C 0.0 . . . . ?
C01C C018 C00C P002 173.7(5) . . . . ?
C01C C018 C00C C4 0.0 . . . . ?
C018 C00C C4 C00A 0.0 . . . . ?
C00C P002 O00I C011 -145.3(5) . . . . ?
C00C P002 O00J C00X 145.6(5) . . . . ?
C4 C00A C016 C01C 0.0 . . . . ?
O00B P001 C00F C019 168.5(4) . . . . ?
O00B P001 C00F C1 -17.1(6) . . . . ?
O00B P001 O00L C012 -86.8(7) . . . . ?
O00B C00U C00S C00V -173.0(6) . . . . ?
O00B C00U C00S C010 1.6(6) . . . . ?
C00D C013 C01B C01A 0.0 . . . . ?
C013 C00D C5 C00G 0.0 . . . . ?
C013 C01B C01A C00G 0.0 . . . . ?
C01B C01A C00G P003 173.8(5) . . . . ?
C01B C01A C00G C5 0.0 . . . . ?
C01A C00G C5 C00D 0.0 . . . . ?
C00G P003 O00H C00W -145.8(5) . . . . ?
C00G P003 O00K C017 145.5(5) . . . . ?
C5 C00D C013 C01B 0.0 . . . . ?
C00E C00T C01D C019 0.0 . . . . ?
C00T C00E C1 C00F 0.0 . . . . ?
C00T C01D C019 C00F 0.0 . . . . ?
C01D C019 C00F P001 174.1(5) . . . . ?
C01D C019 C00F C1 0.0 . . . . ?
C019 C00F C1 C00E 0.0 . . . . ?
C00F P001 O00B C00U -145.7(5) . . . . ?
C00F P001 O00L C012 146.3(5) . . . . ?
C1 C00E C00T C01D 0.0 . . . . ?
O00H P003 C00G C01A 168.4(4) . . . . ?
O00H P003 C00G C5 -17.4(6) . . . . ?
O00H P003 O00K C017 -87.2(7) . . . . ?
O00I P002 C00C C018 168.5(4) . . . . ?
O00I P002 C00C C4 -17.4(6) . . . . ?
O00I P002 O00J C00X -87.1(7) . . . . ?
O00I C011 C00Q C014 -173.0(6) . . . . ?
O00I C011 C00Q C015 1.9(6) . . . . ?
O00J P002 C00C C018 -66.2(7) . . . . ?
O00J P002 C00C C4 107.9(5) . . . . ?
O00J P002 O00I C011 88.0(6) . . . . ?
O00J C00X C008 C006 -174.4(6) . . . . ?
O00J C00X C008 C3 5.5(6) . . . . ?
O00J C00X C00V C00S 174.2(6) . . . . ?
O00J C00X C00V C015 -0.5(6) . . . . ?
O00K P003 C00G C01A -66.3(7) . . . . ?
O00K P003 C00G C5 107.9(5) . . . . ?
O00K P003 O00H C00W 87.6(6) . . . . ?
O00L P001 O00B C00U 87.9(6) . . . . ?
O00L P001 C00F C019 -66.5(7) . . . . ?
O00L P001 C00F C1 107.9(5) . . . . ?
O00L C012 C007 C005 -175.2(5) . . . . ?
O00L C012 C007 C7 4.4(6) . . . . ?
C00R C00Z C012 O00L 175.0(6) . . . . ?
C00R C00Z C012 C007 0.0 . . . . ?
C00R C00Z C010 C00S 95.5(6) . . . . ?
C00Z C00R C00W O00H -172.9(6) . . . . ?
C00Z C00R C00W C005 0.0 . . . . ?
C00Z C00R C00Y C014 -96.1(6) . . . . ?
C00Z C012 C007 C005 0.0 . . . . ?
C00Z C012 C007 C7 179.6(6) . . . . ?
C012 C00Z C010 C00S -89.5(5) . . . . ?
C012 C007 C005 C00W 0.0 . . . . ?
C012 C007 C005 C2 -171.9(6) . . . . ?
C007 C005 C00W O00H 173.2(6) . . . . ?
C007 C005 C00W C00R 0.0 . . . . ?
C00W C00R C00Z C012 0.0 . . . . ?
C00W C00R C00Z C010 174.9(6) . . . . ?
C00W C00R C00Y C014 89.5(5) . . . . ?
C00X C008 C006 C00U 0.0 . . . . ?
C00X C008 C006 C6 -172.0(6) . . . . ?
C00X C00V C015 C00Q -90.1(5) . . . . ?
C008 C00X C00V C00S 0.0 . . . . ?
C008 C00X C00V C015 -174.6(5) . . . . ?
C008 C006 C00U O00B 173.3(5) . . . . ?
C008 C006 C00U C00S 0.0 . . . . ?
C006 C00U C00S C00V 0.0 . . . . ?
C006 C00U C00S C010 174.6(5) . . . . ?
C00U C00S C00V C00X 0.0 . . . . ?
C00U C00S C00V C015 174.3(6) . . . . ?
C00U C00S C010 C00Z 90.0(5) . . . . ?
C00S C00V C015 C00Q 95.4(6) . . . . ?
C00V C00X C008 C006 0.0 . . . . ?
C00V C00X C008 C3 179.9(5) . . . . ?
C00V C00S C010 C00Z -95.6(6) . . . . ?
C00Y C014 C017 C009 -174.1(5) . . . . ?
C00Y C014 C017 O00K 0.1(6) . . . . ?
C00Y C00R C00Z C012 -174.3(6) . . . . ?
C00Y C00R C00Z C010 0.6(7) . . . . ?
C00Y C00R C00W O00H 1.7(6) . . . . ?
C00Y C00R C00W C005 174.5(5) . . . . ?
C010 C00Z C012 O00L -0.2(6) . . . . ?
C010 C00Z C012 C007 -175.2(5) . . . . ?
C010 C00S C00V C00X -174.3(6) . . . . ?
C010 C00S C00V C015 0.0(7) . . . . ?
C015 C00Q C014 C017 -174.6(6) . . . . ?
C015 C00Q C014 C00Y -0.9(7) . . . . ?
C11 C004 C011 C00Q 172.2(6) . . . . ?
C11 C004 C011 O00I -14.6(6) . . . . ?
C6 C006 C00U O00B -14.6(6) . . . . ?
C6 C006 C00U C00S 172.2(6) . . . . ?
C2 C005 C00W O00H -14.7(6) . . . . ?
C2 C005 C00W C00R 172.1(6) . . . . ?
C3 C008 C006 C00U -179.9(6) . . . . ?
C3 C008 C006 C6 8.1(7) . . . . ?
C7 C007 C005 C00W -179.6(6) . . . . ?
C7 C007 C005 C2 8.4(7) . . . . ?
C8 C009 C004 C011 -180.0(6) . . . . ?
C8 C009 C004 C11 8.0(7) . . . . ?
C8 C009 C017 C014 180.0(6) . . . . ?
C8 C009 C017 O00K 5.5(6) . . . . ?
O2 P001 O00B C00U -38.5(7) . . . . ?
O2 P001 C00F C019 52.2(4) . . . . ?
O2 P001 C00F C1 -133.4(3) . . . . ?
O2 P001 O00L C012 38.2(8) . . . . ?
O1 P002 C00C C018 52.3(4) . . . . ?
O1 P002 C00C C4 -133.5(3) . . . . ?
O1 P002 O00I C011 -38.1(7) . . . . ?
O1 P002 O00J C00X 37.6(7) . . . . ?
O3 P003 C00G C01A 52.0(4) . . . . ?
O3 P003 C00G C5 -133.8(3) . . . . ?
O3 P003 O00H C00W -39.0(7) . . . . ?
O3 P003 O00K C017 38.2(7) . . . . ?
C12 C10 O6 C9 26(5) . . . . ?
O6 C9 C14 O5 15(5) . . . 3_574 ?
O6 C10 C12 O5 -118(3) . . . . ?
C14 C9 O6 C10 74(5) . . . . ?
C14 O5 C12 C10 13(4) 3_574 . . . ?
C14A C9A O6A C10A 102(2) . . . . ?
C9A O6A C10A C12A -66(2) . . . . ?
O6A C10A C12A O5A -110.6(19) . . . . ?
C10A C12A O5A C14A 74(3) . . . 3_574 ?
O5A C14A C9A O6A 68(2) 3_574 . . . ?

_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_q1
_database_code_depnum_ccdc_archive 'CCDC 2251922'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C6 H12 O2'
_chemical_formula_sum            'C51 H51 O11 P3'
_chemical_formula_weight         932.82
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6814(5)
_cell_length_b                   15.7995(11)
_cell_length_c                   16.5384(11)
_cell_angle_alpha                61.976(2)
_cell_angle_beta                 88.724(2)
_cell_angle_gamma                88.902(2)
_cell_volume                     2232.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.9360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75399
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                8698
_reflns_number_total             10172
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10172
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.066
_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)+(0.0717P)²+1.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C01P
 1.3 with sigma of 0.01
3. Others
 Sof(HA)=Sof(HB)=Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(O1)=Sof(H1A)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C5)=Sof(H5)=1-FVAR(1)
 Sof(O00Q)=Sof(H00Q)=Sof(H1)=Sof(H)=Sof(C01Q)=Sof(H2)=Sof(C01R)=Sof(H3)=
 Sof(HE)=Sof(C01S)=Sof(H4)=Sof(HF)=Sof(HG)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C01Q(H2), C5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00P(H00C,H00D), C00U(H00E,H00F), C01H(H1,H), C01H(HA,HB),
 C01R(H3,HE), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C014(H014), C015(H015), C016(H016), C018(H018), C01A(H01J), C01B(H01K),
 C01C(H01L), C01D(H01M), C01E(H01N), C01G(H01R), C01I(H01S), C01K(H01W),
 C01L(H01X), C01M(H01Y), C01N(H01Z)
4.d Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C017(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01F(H01O,
 H01P,H01Q), C01J(H01T,H01U,H01V), C01O(H01,HC,HD), C01S(H4,HF,HG), C1(H1AA,
 H1AB,H1AC), C1(H1BD,H1BE,H1BF), C2(H2A,H2B,H2C)
4.e Idealised tetrahedral OH refined as rotating group:
 O00Q(H00Q), O1(H1A)
;
_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 0.31923(5) 0.05041(4) 0.22010(3) 0.02739(12) Uani 1 1 d . . . . .
P002 P 0.16789(5) 0.19431(3) 0.57717(3) 0.02691(12) Uani 1 1 d . . . . .
P003 P 0.18449(5) 0.56222(4) 0.09593(3) 0.03068(12) Uani 1 1 d . . . . .
O00A O 0.30835(14) 0.21798(11) 0.54038(9) 0.0361(3) Uani 1 1 d . . . . .
O00B O 0.44099(14) 0.09225(10) 0.23845(10) 0.0354(3) Uani 1 1 d . . . . .
O00C O 0.32129(15) 0.53158(13) 0.13580(11) 0.0453(4) Uani 1 1 d . . . . .
O004 O 0.10139(14) 0.10565(10) 0.57220(8) 0.0296(3) Uani 1 1 d . . . . .
O005 O 0.21819(13) -0.00137(9) 0.30580(9) 0.0294(3) Uani 1 1 d . . . . .
O006 O 0.12974(13) 0.50446(10) 0.04643(9) 0.0311(3) Uani 1 1 d . . . . .
O007 O 0.05599(14) 0.27745(10) 0.52918(8) 0.0306(3) Uani 1 1 d . . . . .
O008 O 0.22682(14) 0.12540(10) 0.13948(9) 0.0316(3) Uani 1 1 d . . . . .
O009 O 0.06505(14) 0.55263(10) 0.16728(9) 0.0322(3) Uani 1 1 d . . . . .
C00E C 0.07480(17) 0.13814(13) 0.41542(12) 0.0254(3) Uani 1 1 d . . . . .
C00F C 0.02822(17) 0.38692(14) 0.27804(12) 0.0265(4) Uani 1 1 d . . . . .
C00G C 0.10562(17) 0.11120(13) 0.34732(12) 0.0256(3) Uani 1 1 d . . . . .
C00H C 0.13886(18) 0.08578(13) 0.49963(12) 0.0266(4) Uani 1 1 d . . . . .
C00I C -0.03055(17) 0.21612(13) 0.40306(12) 0.0265(4) Uani 1 1 d . . . . .
H00A H -0.0998 0.2194 0.3585 0.032 Uiso 1 1 calc R U . . .
H00B H -0.0795 0.1963 0.4623 0.032 Uiso 1 1 calc R U . . .
C00J C 0.14581(19) 0.16373(13) 0.69482(12) 0.0280(4) Uani 1 1 d . . . . .
C00K C 0.02546(17) 0.31646(13) 0.37068(12) 0.0260(3) Uani 1 1 d . . . . .
C00L C 0.19719(18) 0.03434(13) 0.36971(12) 0.0269(4) Uani 1 1 d . . . . .
C00M C 0.08884(17) 0.33729(14) 0.15285(12) 0.0270(4) Uani 1 1 d . . . . .
C00N C 0.16150(19) 0.40651(14) 0.07771(12) 0.0291(4) Uani 1 1 d . . . . .
C00O C 0.11457(18) 0.24065(14) 0.17723(12) 0.0277(4) Uani 1 1 d . . . . .
C00P C -0.02158(17) 0.36964(14) 0.20037(12) 0.0275(4) Uani 1 1 d . . . . .
H00C H -0.0646 0.4297 0.1537 0.033 Uiso 1 1 calc R U . . .
H00D H -0.0945 0.3204 0.2250 0.033 Uiso 1 1 calc R U . . .
C00R C 0.26345(19) -0.01568(13) 0.45280(12) 0.0284(4) Uani 1 1 d . . . . .
C00S C 0.06795(19) 0.34371(14) 0.43501(12) 0.0286(4) Uani 1 1 d . . . . .
C00T C 0.20988(19) 0.22148(14) 0.12317(12) 0.0294(4) Uani 1 1 d . . . . .
C00U C 0.03718(18) 0.15779(14) 0.25409(12) 0.0279(4) Uani 1 1 d . . . . .
H00E H -0.0554 0.1814 0.2611 0.033 Uiso 1 1 calc R U . . .
H00F H 0.0235 0.1078 0.2351 0.033 Uiso 1 1 calc R U . . .
C00V C 0.1142(2) 0.43417(15) 0.41509(13) 0.0328(4) Uani 1 1 d . . . . .
C00W C 0.23293(19) 0.01107(13) 0.52065(12) 0.0282(4) Uani 1 1 d . . . . .
C00X C 0.34522(19) -0.04100(15) 0.18629(14) 0.0316(4) Uani 1 1 d . . . . .
C00Y C 0.2829(2) 0.29009(15) 0.04911(12) 0.0321(4) Uani 1 1 d . . . . .
C00Z C 0.1719(2) 0.68431(15) 0.01077(13) 0.0327(4) Uani 1 1 d . . . . .
C01A C 0.1843(3) 0.87707(17) -0.11795(14) 0.0426(5) Uani 1 1 d . . . . .
H01J H 0.1899 0.9432 -0.1609 0.051 Uiso 1 1 calc R U . . .
C01B C 0.2729(3) 0.81252(19) -0.12558(15) 0.0474(6) Uani 1 1 d . . . . .
H01K H 0.3383 0.8337 -0.1747 0.057 Uiso 1 1 calc R U . . .
C01C C 0.0868(3) 0.84630(17) -0.04787(15) 0.0449(5) Uani 1 1 d . . . . .
H01L H 0.0237 0.8911 -0.0440 0.054 Uiso 1 1 calc R U . . .
C01D C 0.2633(2) 0.1584(2) 0.74287(15) 0.0461(6) Uani 1 1 d . . . . .
H01M H 0.3510 0.1717 0.7127 0.055 Uiso 1 1 calc R U . . .
C01E C 0.3455(2) -0.01874(18) 0.09382(15) 0.0408(5) Uani 1 1 d . . . . .
H01N H 0.3329 0.0457 0.0478 0.049 Uiso 1 1 calc R U . . .
C01F C 0.3316(2) 0.46625(17) -0.05495(15) 0.0455(5) Uani 1 1 d . . . . .
H01O H 0.4310 0.4618 -0.0436 0.068 Uiso 1 1 calc R U . . .
H01P H 0.2959 0.5281 -0.0630 0.068 Uiso 1 1 calc R U . . .
H01Q H 0.3150 0.4608 -0.1105 0.068 Uiso 1 1 calc R U . . .
C01G C 0.1268(3) 0.11738(19) 0.87784(15) 0.0470(5) Uani 1 1 d . . . . .
H01R H 0.1201 0.1027 0.9405 0.056 Uiso 1 1 calc R U . . .
C01I C 0.2673(2) 0.71667(18) -0.06210(16) 0.0451(5) Uani 1 1 d . . . . .
H01S H 0.3288 0.6722 -0.0680 0.054 Uiso 1 1 calc R U . . .
C01J C 0.1654(3) 0.45265(17) 0.49076(15) 0.0459(5) Uani 1 1 d . . . . .
H01T H 0.1105 0.4157 0.5466 0.069 Uiso 1 1 calc R U . . .
H01U H 0.1563 0.5211 0.4725 0.069 Uiso 1 1 calc R U . . .
H01V H 0.2627 0.4331 0.5024 0.069 Uiso 1 1 calc R U . . .
C01K C 0.3872(2) -0.20709(18) 0.22685(18) 0.0461(5) Uani 1 1 d . . . . .
H01W H 0.4035 -0.2714 0.2721 0.055 Uiso 1 1 calc R U . . .
C01L C 0.3833(2) -0.18470(19) 0.13526(19) 0.0479(6) Uani 1 1 d . . . . .
H01X H 0.3938 -0.2341 0.1181 0.058 Uiso 1 1 calc R U . . .
C01M C 0.3644(2) -0.0917(2) 0.06936(17) 0.0470(6) Uani 1 1 d . . . . .
H01Y H 0.3641 -0.0767 0.0066 0.056 Uiso 1 1 calc R U . . .
C01N C 0.2535(3) 0.1337(2) 0.83514(16) 0.0566(7) Uani 1 1 d . . . . .
H01Z H 0.3347 0.1282 0.8686 0.068 Uiso 1 1 calc R U . . .
C01O C 0.1566(3) 0.60653(17) 0.29352(17) 0.0533(6) Uani 1 1 d . . . . .
H01 H 0.2311 0.6241 0.2475 0.080 Uiso 1 1 calc R U . . .
HC H 0.1892 0.6119 0.3466 0.080 Uiso 1 1 calc R U . . .
HD H 0.0773 0.6498 0.2670 0.080 Uiso 1 1 calc R U . . .
C010 C 0.3624(2) -0.09671(15) 0.46860(15) 0.0399(5) Uani 1 1 d . . . . .
H01A H 0.3112 -0.1505 0.4704 0.060 Uiso 1 1 calc R U . . .
H01B H 0.4091 -0.1176 0.5270 0.060 Uiso 1 1 calc R U . . .
H01C H 0.4312 -0.0747 0.4187 0.060 Uiso 1 1 calc R U . . .
C011 C 0.07101(19) 0.47850(14) 0.25862(12) 0.0297(4) Uani 1 1 d . . . . .
C012 C 0.2588(2) 0.38633(15) 0.02531(12) 0.0325(4) Uani 1 1 d . . . . .
C013 C 0.1136(2) 0.50464(14) 0.32341(14) 0.0341(4) Uani 1 1 d . . . . .
C014 C 0.0184(2) 0.14435(17) 0.73934(14) 0.0394(5) Uani 1 1 d . . . . .
H014 H -0.0628 0.1464 0.7072 0.047 Uiso 1 1 calc R U . . .
C015 C 0.0806(2) 0.74988(16) 0.01708(14) 0.0386(4) Uani 1 1 d . . . . .
H015 H 0.0141 0.7291 0.0656 0.046 Uiso 1 1 calc R U . . .
C016 C 0.3672(2) -0.13573(16) 0.25265(16) 0.0378(4) Uani 1 1 d . . . . .
H016 H 0.3686 -0.1515 0.3156 0.045 Uiso 1 1 calc R U . . .
C017 C 0.2960(2) -0.03906(15) 0.61434(13) 0.0380(4) Uani 1 1 d . . . . .
H01D H 0.3905 -0.0164 0.6110 0.057 Uiso 1 1 calc R U . . .
H01E H 0.2978 -0.1084 0.6359 0.057 Uiso 1 1 calc R U . . .
H01F H 0.2408 -0.0250 0.6570 0.057 Uiso 1 1 calc R U . . .
C018 C 0.0097(2) 0.12199(19) 0.83106(15) 0.0468(5) Uani 1 1 d . . . . .
H018 H -0.0777 0.1099 0.8614 0.056 Uiso 1 1 calc R U . . .
C019 C 0.3818(2) 0.26064(17) -0.00554(15) 0.0427(5) Uani 1 1 d . . . . .
H01G H 0.3298 0.2481 -0.0489 0.064 Uiso 1 1 calc R U . . .
H01H H 0.4321 0.2024 0.0362 0.064 Uiso 1 1 calc R U . . .
H01I H 0.4476 0.3123 -0.0393 0.064 Uiso 1 1 calc R U . . .
O00D O 0.6390(2) 0.28159(13) 0.27076(14) 0.0589(5) Uani 1 1 d . . . . .
O00Q O 0.4150(2) 0.23646(17) 0.29780(18) 0.0490(6) Uani 0.750(4) 1 d . . P A 1
H00Q H 0.4392 0.2002 0.2756 0.074 Uiso 0.750(4) 1 calc R U P A 1
O1 O 0.4934(8) 0.3587(5) 0.1959(4) 0.053(2) Uani 0.250(4) 1 d D . P A 2
H1A H 0.4112 0.3784 0.1912 0.079 Uiso 0.250(4) 1 calc R U P A 2
C1 C 0.5967(8) 0.3648(5) 0.4898(4) 0.169(3) Uani 1 1 d . . . . .
H1AA H 0.5371 0.4212 0.4734 0.254 Uiso 0.750(4) 1 calc R U P A 1
H1AB H 0.6596 0.3578 0.5382 0.254 Uiso 0.750(4) 1 calc R U P A 1
H1AC H 0.5397 0.3074 0.5117 0.254 Uiso 0.750(4) 1 calc R U P A 1
H1BD H 0.5593 0.4215 0.4925 0.254 Uiso 0.250(4) 1 calc R U P A 2
H1BE H 0.6879 0.3487 0.5181 0.254 Uiso 0.250(4) 1 calc R U P A 2
H1BF H 0.5344 0.3107 0.5228 0.254 Uiso 0.250(4) 1 calc R U P A 2
C01H C 0.4805(3) 0.36575(17) 0.32327(18) 0.0469(5) Uani 1 1 d . . . . .
H H 0.4428 0.3303 0.3865 0.056 Uiso 0.750(4) 1 calc R U P A 1
H1 H 0.4055 0.4071 0.2840 0.056 Uiso 0.750(4) 1 calc R U P A 1
HA H 0.3974 0.3419 0.3632 0.056 Uiso 0.250(4) 1 calc R U P A 2
HB H 0.4553 0.4272 0.2697 0.056 Uiso 0.250(4) 1 calc R U P A 2
C01P C 0.5220(3) 0.2945(2) 0.29056(17) 0.0518(6) Uani 1 1 d D . . . .
C01Q C 0.5940(3) 0.4278(2) 0.3226(2) 0.0403(7) Uani 0.750(4) 1 d . . P A 1
H2 H 0.6574 0.4373 0.2705 0.048 Uiso 0.750(4) 1 calc R U P A 1
C01R C 0.6773(4) 0.3769(2) 0.4091(3) 0.0447(8) Uani 0.750(4) 1 d . . P A 1
H3 H 0.7072 0.3132 0.4170 0.054 Uiso 0.750(4) 1 calc R U P A 1
HE H 0.7611 0.4144 0.4033 0.054 Uiso 0.750(4) 1 calc R U P A 1
C01S C 0.5476(6) 0.5272(3) 0.3062(4) 0.0897(18) Uani 0.750(4) 1 d . . P A 1
H4 H 0.4902 0.5569 0.2515 0.135 Uiso 0.750(4) 1 calc R U P A 1
HF H 0.6289 0.5669 0.2971 0.135 Uiso 0.750(4) 1 calc R U P A 1
HG H 0.4940 0.5217 0.3594 0.135 Uiso 0.750(4) 1 calc R U P A 1
C2 C 0.6720(15) 0.5858(6) 0.2837(6) 0.060(4) Uani 0.250(4) 1 d . . P A 2
H2A H 0.5846 0.6021 0.2507 0.091 Uiso 0.250(4) 1 calc R U P A 2
H2B H 0.7476 0.6202 0.2411 0.091 Uiso 0.250(4) 1 calc R U P A 2
H2C H 0.6669 0.6042 0.3326 0.091 Uiso 0.250(4) 1 calc R U P A 2
C3 C 0.6994(11) 0.4739(7) 0.3269(8) 0.054(3) Uani 0.250(4) 1 d . . P A 2
H3A H 0.7294 0.4646 0.2739 0.065 Uiso 0.250(4) 1 calc R U P A 2
H3B H 0.7832 0.4630 0.3638 0.065 Uiso 0.250(4) 1 calc R U P A 2
C5 C 0.6110(11) 0.3870(8) 0.3843(9) 0.042(2) Uani 0.250(4) 1 d . . P A 2
H5 H 0.6779 0.3350 0.3914 0.050 Uiso 0.250(4) 1 calc R U P A 2


_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 O00B 1.4674(14) . ?
P001 O005 1.5858(13) . ?
P001 O008 1.5843(14) . ?
P001 C00X 1.7890(19) . ?
P002 O00A 1.4588(14) . ?
P002 O004 1.5901(14) . ?
P002 O007 1.5916(14) . ?
P002 C00J 1.7797(18) . ?
P003 O00C 1.4620(15) . ?
P003 O006 1.5886(14) . ?
P003 O009 1.5908(14) . ?
P003 C00Z 1.779(2) . ?
O004 C00H 1.415(2) . ?
O005 C00L 1.422(2) . ?
O006 C00N 1.412(2) . ?
O007 C00S 1.414(2) . ?
O008 C00T 1.418(2) . ?
O009 C011 1.413(2) . ?
C00E C00G 1.403(2) . ?
C00E C00H 1.395(3) . ?
C00E C00I 1.525(2) . ?
C00F C00K 1.409(3) . ?
C00F C00P 1.523(2) . ?
C00F C011 1.396(3) . ?
C00G C00L 1.396(3) . ?
C00G C00U 1.523(2) . ?
C00H C00W 1.390(3) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00K 1.522(3) . ?
C00J C01D 1.381(3) . ?
C00J C014 1.386(3) . ?
C00K C00S 1.394(2) . ?
C00L C00R 1.387(3) . ?
C00M C00N 1.396(3) . ?
C00M C00O 1.403(3) . ?
C00M C00P 1.530(2) . ?
C00N C012 1.397(3) . ?
C00O C00T 1.396(2) . ?
C00O C00U 1.524(3) . ?
C00P H00C 0.9900 . ?
C00P H00D 0.9900 . ?
C00R C00W 1.397(3) . ?
C00R C010 1.508(3) . ?
C00S C00V 1.388(3) . ?
C00T C00Y 1.385(3) . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00V C01J 1.508(3) . ?
C00V C013 1.397(3) . ?
C00W C017 1.507(3) . ?
C00X C01E 1.399(3) . ?
C00X C016 1.395(3) . ?
C00Y C012 1.396(3) . ?
C00Y C019 1.513(3) . ?
C00Z C01I 1.399(3) . ?
C00Z C015 1.388(3) . ?
C01A H01J 0.9500 . ?
C01A C01B 1.369(4) . ?
C01A C01C 1.382(3) . ?
C01B H01K 0.9500 . ?
C01B C01I 1.380(3) . ?
C01C H01L 0.9500 . ?
C01D H01M 0.9500 . ?
C01D C01N 1.388(3) . ?
C01E H01N 0.9500 . ?
C01E C01M 1.397(3) . ?
C01F H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01G H01R 0.9500 . ?
C01G C01N 1.369(3) . ?
C01I H01S 0.9500 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01J H01V 0.9800 . ?
C01K H01W 0.9500 . ?
C01K C01L 1.386(4) . ?
C01L H01X 0.9500 . ?
C01L C01M 1.369(4) . ?
C01M H01Y 0.9500 . ?
C01N H01Z 0.9500 . ?
C01O H01 0.9800 . ?
C01O HC 0.9800 . ?
C01O HD 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C013 1.389(3) . ?
C012 C01F 1.507(3) . ?
C013 C01O 1.509(3) . ?
C014 H014 0.9500 . ?
C014 C018 1.387(3) . ?
C015 C01C 1.393(3) . ?
C015 H015 0.9500 . ?
C016 C01K 1.390(3) . ?
C016 H016 0.9500 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 C01G 1.368(3) . ?
C018 H018 0.9500 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
O00D C01P 1.212(3) . ?
O00Q H00Q 0.8400 . ?
O00Q C01P 1.363(3) . ?
O1 H1A 0.8400 . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 H1BF 0.9800 . ?
C1 C5 1.613(13) . ?
C01H H 0.9900 . ?
C01H H1 0.9900 . ?
C01H HA 0.9900 . ?
C01H HB 0.9900 . ?
C01H C01P 1.505(3) . ?
C01H C01Q 1.483(4) . ?
C01H C5 1.766(12) . ?
C01P O1 1.440(6) . ?
C01Q H2 1.0000 . ?
C01Q C01R 1.512(5) . ?
C01Q C01S 1.524(5) . ?
C01R C1 1.465(6) . ?
C01R H3 0.9900 . ?
C01R HE 0.9900 . ?
C01S H4 0.9800 . ?
C01S HF 0.9800 . ?
C01S HG 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.584(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.517(15) . ?
C5 H5 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
O00B P001 O005 113.84(8) . . ?
O00B P001 O008 114.04(8) . . ?
O00B P001 C00X 118.44(9) . . ?
O005 P001 C00X 101.40(8) . . ?
O008 P001 O005 105.94(7) . . ?
O008 P001 C00X 101.46(8) . . ?
O00A P002 O004 115.49(8) . . ?
O00A P002 O007 115.42(8) . . ?
O00A P002 C00J 115.74(9) . . ?
O004 P002 O007 103.24(7) . . ?
O004 P002 C00J 102.73(8) . . ?
O007 P002 C00J 102.33(8) . . ?
O00C P003 O006 114.06(9) . . ?
O00C P003 O009 114.67(8) . . ?
O00C P003 C00Z 115.01(10) . . ?
O006 P003 O009 104.52(8) . . ?
O006 P003 C00Z 103.91(8) . . ?
O009 P003 C00Z 103.32(8) . . ?
C00H O004 P002 119.79(11) . . ?
C00L O005 P001 121.19(11) . . ?
C00N O006 P003 122.28(11) . . ?
C00S O007 P002 120.76(11) . . ?
C00T O008 P001 121.81(11) . . ?
C011 O009 P003 120.04(12) . . ?
C00G C00E C00I 123.15(16) . . ?
C00H C00E C00G 116.99(17) . . ?
C00H C00E C00I 119.74(15) . . ?
C00K C00F C00P 123.42(17) . . ?
C011 C00F C00K 117.23(16) . . ?
C011 C00F C00P 119.23(16) . . ?
C00E C00G C00U 122.88(16) . . ?
C00L C00G C00E 117.32(16) . . ?
C00L C00G C00U 119.68(15) . . ?
C00E C00H O004 118.47(16) . . ?
C00W C00H O004 116.04(16) . . ?
C00W C00H C00E 125.40(16) . . ?
C00E C00I H00A 108.1 . . ?
C00E C00I H00B 108.1 . . ?
H00A C00I H00B 107.3 . . ?
C00K C00I C00E 116.60(14) . . ?
C00K C00I H00A 108.1 . . ?
C00K C00I H00B 108.1 . . ?
C01D C00J P002 117.16(15) . . ?
C01D C00J C014 119.56(18) . . ?
C014 C00J P002 123.27(15) . . ?
C00F C00K C00I 123.14(16) . . ?
C00S C00K C00F 117.21(17) . . ?
C00S C00K C00I 119.51(16) . . ?
C00G C00L O005 118.44(16) . . ?
C00R C00L O005 116.06(16) . . ?
C00R C00L C00G 125.33(16) . . ?
C00N C00M C00O 117.79(16) . . ?
C00N C00M C00P 119.08(17) . . ?
C00O C00M C00P 122.98(16) . . ?
C00M C00N O006 119.29(16) . . ?
C00M C00N C012 124.61(18) . . ?
C012 C00N O006 115.93(17) . . ?
C00M C00O C00U 123.54(16) . . ?
C00T C00O C00M 117.05(17) . . ?
C00T C00O C00U 119.26(17) . . ?
C00F C00P C00M 115.96(14) . . ?
C00F C00P H00C 108.3 . . ?
C00F C00P H00D 108.3 . . ?
C00M C00P H00C 108.3 . . ?
C00M C00P H00D 108.3 . . ?
H00C C00P H00D 107.4 . . ?
C00L C00R C00W 117.39(17) . . ?
C00L C00R C010 120.59(17) . . ?
C00W C00R C010 122.01(17) . . ?
C00K C00S O007 118.90(17) . . ?
C00V C00S O007 115.64(16) . . ?
C00V C00S C00K 125.34(17) . . ?
C00O C00T O008 118.46(17) . . ?
C00Y C00T O008 116.17(16) . . ?
C00Y C00T C00O 125.17(18) . . ?
C00G C00U C00O 116.24(14) . . ?
C00G C00U H00E 108.2 . . ?
C00G C00U H00F 108.2 . . ?
C00O C00U H00E 108.2 . . ?
C00O C00U H00F 108.2 . . ?
H00E C00U H00F 107.4 . . ?
C00S C00V C01J 120.01(18) . . ?
C00S C00V C013 117.38(17) . . ?
C013 C00V C01J 122.59(19) . . ?
C00H C00W C00R 117.51(16) . . ?
C00H C00W C017 120.08(17) . . ?
C00R C00W C017 122.41(18) . . ?
C01E C00X P001 120.93(17) . . ?
C016 C00X P001 119.81(15) . . ?
C016 C00X C01E 119.26(19) . . ?
C00T C00Y C012 117.93(17) . . ?
C00T C00Y C019 120.39(19) . . ?
C012 C00Y C019 121.65(18) . . ?
C01I C00Z P003 117.45(17) . . ?
C015 C00Z P003 123.44(15) . . ?
C015 C00Z C01I 118.9(2) . . ?
C01B C01A H01J 119.9 . . ?
C01B C01A C01C 120.2(2) . . ?
C01C C01A H01J 119.9 . . ?
C01A C01B H01K 119.9 . . ?
C01A C01B C01I 120.1(2) . . ?
C01I C01B H01K 119.9 . . ?
C01A C01C H01L 119.9 . . ?
C01A C01C C015 120.3(2) . . ?
C015 C01C H01L 119.9 . . ?
C00J C01D H01M 120.0 . . ?
C00J C01D C01N 120.1(2) . . ?
C01N C01D H01M 120.0 . . ?
C00X C01E H01N 120.1 . . ?
C01M C01E C00X 119.8(2) . . ?
C01M C01E H01N 120.1 . . ?
H01O C01F H01P 109.5 . . ?
H01O C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C012 C01F H01O 109.5 . . ?
C012 C01F H01P 109.5 . . ?
C012 C01F H01Q 109.5 . . ?
C01N C01G H01R 119.7 . . ?
C018 C01G H01R 119.7 . . ?
C018 C01G C01N 120.5(2) . . ?
C00Z C01I H01S 119.7 . . ?
C01B C01I C00Z 120.6(2) . . ?
C01B C01I H01S 119.7 . . ?
C00V C01J H01T 109.5 . . ?
C00V C01J H01U 109.5 . . ?
C00V C01J H01V 109.5 . . ?
H01T C01J H01U 109.5 . . ?
H01T C01J H01V 109.5 . . ?
H01U C01J H01V 109.5 . . ?
C01L C01K H01W 119.9 . . ?
C01L C01K C016 120.2(2) . . ?
C016 C01K H01W 119.9 . . ?
C01K C01L H01X 119.9 . . ?
C01M C01L C01K 120.3(2) . . ?
C01M C01L H01X 119.9 . . ?
C01E C01M H01Y 119.8 . . ?
C01L C01M C01E 120.4(2) . . ?
C01L C01M H01Y 119.8 . . ?
C01D C01N H01Z 120.1 . . ?
C01G C01N C01D 119.9(2) . . ?
C01G C01N H01Z 120.1 . . ?
H01 C01O HC 109.5 . . ?
H01 C01O HD 109.5 . . ?
HC C01O HD 109.5 . . ?
C013 C01O H01 109.5 . . ?
C013 C01O HC 109.5 . . ?
C013 C01O HD 109.5 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00F C011 O009 118.68(16) . . ?
C013 C011 O009 116.27(17) . . ?
C013 C011 C00F 124.97(17) . . ?
C00N C012 C01F 120.65(19) . . ?
C00Y C012 C00N 117.43(18) . . ?
C00Y C012 C01F 121.90(17) . . ?
C00V C013 C01O 122.36(19) . . ?
C011 C013 C00V 117.83(18) . . ?
C011 C013 C01O 119.81(19) . . ?
C00J C014 H014 120.1 . . ?
C00J C014 C018 119.73(19) . . ?
C018 C014 H014 120.1 . . ?
C00Z C015 C01C 119.8(2) . . ?
C00Z C015 H015 120.1 . . ?
C01C C015 H015 120.1 . . ?
C00X C016 H016 120.0 . . ?
C01K C016 C00X 120.1(2) . . ?
C01K C016 H016 120.0 . . ?
C00W C017 H01D 109.5 . . ?
C00W C017 H01E 109.5 . . ?
C00W C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C01G C018 C014 120.2(2) . . ?
C01G C018 H018 119.9 . . ?
C014 C018 H018 119.9 . . ?
C00Y C019 H01G 109.5 . . ?
C00Y C019 H01H 109.5 . . ?
C00Y C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C01P O00Q H00Q 109.5 . . ?
C01P O1 H1A 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
C01R C1 H1AA 109.5 . . ?
C01R C1 H1AB 109.5 . . ?
C01R C1 H1AC 109.5 . . ?
C5 C1 H1BD 109.5 . . ?
C5 C1 H1BE 109.5 . . ?
C5 C1 H1BF 109.5 . . ?
H1 C01H H 107.6 . . ?
HA C01H HB 107.7 . . ?
C01P C01H H 108.6 . . ?
C01P C01H H1 108.6 . . ?
C01P C01H HA 108.8 . . ?
C01P C01H HB 108.8 . . ?
C01P C01H C5 113.6(4) . . ?
C01Q C01H H 108.6 . . ?
C01Q C01H H1 108.6 . . ?
C01Q C01H C01P 114.5(2) . . ?
C5 C01H HA 108.8 . . ?
C5 C01H HB 108.8 . . ?
O00D C01P O00Q 123.0(2) . . ?
O00D C01P O1 91.0(3) . . ?
O00D C01P C01H 125.0(3) . . ?
O00Q C01P C01H 111.4(2) . . ?
O1 C01P C01H 94.4(3) . . ?
C01H C01Q H2 106.7 . . ?
C01H C01Q C01R 110.3(3) . . ?
C01H C01Q C01S 114.4(3) . . ?
C01R C01Q H2 106.7 . . ?
C01R C01Q C01S 111.5(3) . . ?
C01S C01Q H2 106.7 . . ?
C1 C01R C01Q 111.4(5) . . ?
C1 C01R H3 109.3 . . ?
C1 C01R HE 109.3 . . ?
C01Q C01R H3 109.3 . . ?
C01Q C01R HE 109.3 . . ?
H3 C01R HE 108.0 . . ?
C01Q C01S H4 109.5 . . ?
C01Q C01S HF 109.5 . . ?
C01Q C01S HG 109.5 . . ?
H4 C01S HF 109.5 . . ?
H4 C01S HG 109.5 . . ?
HF C01S HG 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 H3A 103.9 . . ?
C2 C3 H3B 103.9 . . ?
H3A C3 H3B 105.4 . . ?
C5 C3 C2 133.1(10) . . ?
C5 C3 H3A 103.9 . . ?
C5 C3 H3B 103.9 . . ?
C1 C5 C01H 124.5(7) . . ?
C1 C5 H5 99.5 . . ?
C01H C5 H5 99.5 . . ?
C3 C5 C1 112.8(8) . . ?
C3 C5 C01H 114.6(10) . . ?
C3 C5 H5 99.5 . . ?

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 O005 C00L C00G 80.51(18) . . . . ?
P001 O005 C00L C00R -103.93(16) . . . . ?
P001 O008 C00T C00O -80.53(19) . . . . ?
P001 O008 C00T C00Y 104.34(17) . . . . ?
P001 C00X C01E C01M -179.24(16) . . . . ?
P001 C00X C016 C01K 179.86(16) . . . . ?
P002 O004 C00H C00E -81.22(18) . . . . ?
P002 O004 C00H C00W 101.96(16) . . . . ?
P002 O007 C00S C00K 80.05(19) . . . . ?
P002 O007 C00S C00V -103.88(17) . . . . ?
P002 C00J C01D C01N -179.2(2) . . . . ?
P002 C00J C014 C018 -179.34(19) . . . . ?
P003 O006 C00N C00M 78.84(19) . . . . ?
P003 O006 C00N C012 -105.70(17) . . . . ?
P003 O009 C011 C00F -80.88(19) . . . . ?
P003 O009 C011 C013 102.16(18) . . . . ?
P003 C00Z C01I C01B -173.35(18) . . . . ?
P003 C00Z C015 C01C 173.50(17) . . . . ?
O00A P002 O004 C00H -31.42(16) . . . . ?
O00A P002 O007 C00S 32.11(16) . . . . ?
O00A P002 C00J C01D -4.3(2) . . . . ?
O00A P002 C00J C014 176.46(17) . . . . ?
O00B P001 O005 C00L 35.09(16) . . . . ?
O00B P001 O008 C00T -34.45(16) . . . . ?
O00B P001 C00X C01E -96.80(18) . . . . ?
O00B P001 C00X C016 82.42(18) . . . . ?
O00C P003 O006 C00N 33.60(16) . . . . ?
O00C P003 O009 C011 -31.90(17) . . . . ?
O00C P003 C00Z C01I 52.79(19) . . . . ?
O00C P003 C00Z C015 -121.77(18) . . . . ?
O004 P002 O007 C00S -94.85(14) . . . . ?
O004 P002 C00J C01D 122.43(18) . . . . ?
O004 P002 C00J C014 -56.76(19) . . . . ?
O004 C00H C00W C00R 174.81(15) . . . . ?
O004 C00H C00W C017 -4.1(2) . . . . ?
O005 P001 O008 C00T 91.53(14) . . . . ?
O005 P001 C00X C01E 137.89(16) . . . . ?
O005 P001 C00X C016 -42.90(17) . . . . ?
O005 C00L C00R C00W -173.15(15) . . . . ?
O005 C00L C00R C010 5.8(2) . . . . ?
O006 P003 O009 C011 93.71(14) . . . . ?
O006 P003 C00Z C01I -72.59(18) . . . . ?
O006 P003 C00Z C015 112.85(18) . . . . ?
O006 C00N C012 C00Y -174.02(16) . . . . ?
O006 C00N C012 C01F 4.6(3) . . . . ?
O007 P002 O004 C00H 95.49(14) . . . . ?
O007 P002 C00J C01D -130.73(18) . . . . ?
O007 P002 C00J C014 50.08(19) . . . . ?
O007 C00S C00V C01J 7.9(3) . . . . ?
O007 C00S C00V C013 -173.43(17) . . . . ?
O008 P001 O005 C00L -91.01(14) . . . . ?
O008 P001 C00X C01E 28.82(18) . . . . ?
O008 P001 C00X C016 -151.96(16) . . . . ?
O008 C00T C00Y C012 173.88(16) . . . . ?
O008 C00T C00Y C019 -4.1(3) . . . . ?
O009 P003 O006 C00N -92.39(14) . . . . ?
O009 P003 C00Z C01I 178.51(16) . . . . ?
O009 P003 C00Z C015 3.9(2) . . . . ?
O009 C011 C013 C00V 176.91(17) . . . . ?
O009 C011 C013 C01O -2.8(3) . . . . ?
C00E C00G C00L O005 173.02(14) . . . . ?
C00E C00G C00L C00R -2.1(3) . . . . ?
C00E C00G C00U C00O 94.3(2) . . . . ?
C00E C00H C00W C00R -1.8(3) . . . . ?
C00E C00H C00W C017 179.33(17) . . . . ?
C00E C00I C00K C00F 95.4(2) . . . . ?
C00E C00I C00K C00S -89.1(2) . . . . ?
C00F C00K C00S O007 174.87(15) . . . . ?
C00F C00K C00S C00V -0.8(3) . . . . ?
C00F C011 C013 C00V 0.2(3) . . . . ?
C00F C011 C013 C01O -179.6(2) . . . . ?
C00G C00E C00H O004 -174.77(14) . . . . ?
C00G C00E C00H C00W 1.7(3) . . . . ?
C00G C00E C00I C00K -94.7(2) . . . . ?
C00G C00L C00R C00W 2.1(3) . . . . ?
C00G C00L C00R C010 -178.96(18) . . . . ?
C00H C00E C00G C00L 0.2(2) . . . . ?
C00H C00E C00G C00U 176.29(15) . . . . ?
C00H C00E C00I C00K 89.5(2) . . . . ?
C00I C00E C00G C00L -175.76(15) . . . . ?
C00I C00E C00G C00U 0.4(3) . . . . ?
C00I C00E C00H O004 1.3(2) . . . . ?
C00I C00E C00H C00W 177.81(16) . . . . ?
C00I C00K C00S O007 -0.9(2) . . . . ?
C00I C00K C00S C00V -176.53(17) . . . . ?
C00J P002 O004 C00H -158.36(14) . . . . ?
C00J P002 O007 C00S 158.70(14) . . . . ?
C00J C01D C01N C01G -1.9(4) . . . . ?
C00J C014 C018 C01G -1.2(4) . . . . ?
C00K C00F C00P C00M -93.1(2) . . . . ?
C00K C00F C011 O009 -175.27(15) . . . . ?
C00K C00F C011 C013 1.4(3) . . . . ?
C00K C00S C00V C01J -176.29(19) . . . . ?
C00K C00S C00V C013 2.3(3) . . . . ?
C00L C00G C00U C00O -89.7(2) . . . . ?
C00L C00R C00W C00H -0.1(2) . . . . ?
C00L C00R C00W C017 178.76(17) . . . . ?
C00M C00N C012 C00Y 1.2(3) . . . . ?
C00M C00N C012 C01F 179.75(19) . . . . ?
C00M C00O C00T O008 -173.03(14) . . . . ?
C00M C00O C00T C00Y 1.6(3) . . . . ?
C00M C00O C00U C00G -94.9(2) . . . . ?
C00N C00M C00O C00T -0.9(2) . . . . ?
C00N C00M C00O C00U -176.41(15) . . . . ?
C00N C00M C00P C00F -89.5(2) . . . . ?
C00O C00M C00N O006 174.63(15) . . . . ?
C00O C00M C00N C012 -0.4(3) . . . . ?
C00O C00M C00P C00F 95.0(2) . . . . ?
C00O C00T C00Y C012 -0.9(3) . . . . ?
C00O C00T C00Y C019 -178.87(18) . . . . ?
C00P C00F C00K C00I -1.3(3) . . . . ?
C00P C00F C00K C00S -176.91(15) . . . . ?
C00P C00F C011 O009 0.7(2) . . . . ?
C00P C00F C011 C013 177.42(17) . . . . ?
C00P C00M C00N O006 -1.1(2) . . . . ?
C00P C00M C00N C012 -176.13(17) . . . . ?
C00P C00M C00O C00T 174.61(15) . . . . ?
C00P C00M C00O C00U -0.9(3) . . . . ?
C00S C00V C013 C01O 177.8(2) . . . . ?
C00S C00V C013 C011 -1.9(3) . . . . ?
C00T C00O C00U C00G 89.8(2) . . . . ?
C00T C00Y C012 C00N -0.5(3) . . . . ?
C00T C00Y C012 C01F -179.08(19) . . . . ?
C00U C00G C00L O005 -3.2(2) . . . . ?
C00U C00G C00L C00R -178.33(16) . . . . ?
C00U C00O C00T O008 2.7(2) . . . . ?
C00U C00O C00T C00Y 177.30(17) . . . . ?
C00X P001 O005 C00L 163.42(14) . . . . ?
C00X P001 O008 C00T -162.95(14) . . . . ?
C00X C01E C01M C01L -0.3(3) . . . . ?
C00X C016 C01K C01L -0.9(3) . . . . ?
C00Z P003 O006 C00N 159.59(14) . . . . ?
C00Z P003 O009 C011 -157.83(14) . . . . ?
C00Z C015 C01C C01A -0.7(3) . . . . ?
C01A C01B C01I C00Z -0.3(4) . . . . ?
C01B C01A C01C C015 1.9(3) . . . . ?
C01C C01A C01B C01I -1.5(3) . . . . ?
C01D C00J C014 C018 1.5(3) . . . . ?
C01E C00X C016 C01K -0.9(3) . . . . ?
C01I C00Z C015 C01C -1.0(3) . . . . ?
C01J C00V C013 C01O -3.6(3) . . . . ?
C01J C00V C013 C011 176.7(2) . . . . ?
C01K C01L C01M C01E -1.6(3) . . . . ?
C010 C00R C00W C00H -179.09(17) . . . . ?
C010 C00R C00W C017 -0.2(3) . . . . ?
C011 C00F C00K C00I 174.51(16) . . . . ?
C011 C00F C00K C00S -1.1(2) . . . . ?
C011 C00F C00P C00M 91.2(2) . . . . ?
C014 C00J C01D C01N 0.0(4) . . . . ?
C014 C018 C01G C01N -0.7(4) . . . . ?
C015 C00Z C01I C01B 1.5(3) . . . . ?
C016 C00X C01E C01M 1.5(3) . . . . ?
C016 C01K C01L C01M 2.2(3) . . . . ?
C018 C01G C01N C01D 2.2(5) . . . . ?
C019 C00Y C012 C00N 177.45(18) . . . . ?
C019 C00Y C012 C01F -1.1(3) . . . . ?
C01H C01Q C01R C1 -68.2(4) . . . . ?
C01P C01H C01Q C01R -83.8(3) . . . . ?
C01P C01H C01Q C01S 149.6(3) . . . . ?
C01P C01H C5 C1 -118.3(8) . . . . ?
C01P C01H C5 C3 95.4(8) . . . . ?
C01Q C01H C01P O00D 5.0(4) . . . . ?
C01Q C01H C01P O00Q 176.5(2) . . . . ?
C01S C01Q C01R C1 60.1(5) . . . . ?
C2 C3 C5 C1 -76.4(16) . . . . ?
C2 C3 C5 C01H 73.8(14) . . . . ?
C5 C01H C01P O00D -29.9(6) . . . . ?
C5 C01H C01P O1 -124.2(6) . . . . ?

_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_cu_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2251932'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C8 H14 O'
_chemical_formula_sum            'C53 H53 O10 P3'
_chemical_formula_weight         942.86
_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'
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                   9.8340(5)
_cell_length_b                   16.3677(8)
_cell_length_c                   16.5833(8)
_cell_angle_alpha                60.844(2)
_cell_angle_beta                 86.001(2)
_cell_angle_gamma                87.955(3)
_cell_volume                     2325.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      68.47
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1477 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.7780.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28393
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.489
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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           1.1
_diffrn_source_power             0.055
_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                6975
_reflns_number_total             8471
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.069
_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)+(0.0774P)²+0.4420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00M(H00C,H00D), C00Q(H00E,H00F), C01O(H2,H), C01R(H4,HC)
2.b Aromatic/amide H refined with riding coordinates:
 C014(H014), C015(H015), C017(H017), C018(H018), C019(H019), C01B(H01M),
 C01C(H01N), C01F(H01R), C01G(H01S), C01H(H01T), C01J(H01X), C01K(H01Y),
 C01L(H01Z), C01M(H01), C01N(H1), C01S(H5)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C013(H01D,H01E,H01F), C016(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01E(H01O,H01P,H01Q), C01I(H01U,H01V,H01W), C01Q(H3,HA,HB),
 C01T(H6,HD,HE), C01U(H7,HF,HG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.17534(5) 0.95848(3) 0.78435(3) 0.03955(14) Uani 1 1 d . . . . .
P002 P 1.32031(5) 0.82544(3) 0.41845(3) 0.03989(14) Uani 1 1 d . . . . .
P003 P 1.30612(5) 0.46155(4) 0.90335(3) 0.04324(15) Uani 1 1 d . . . . .
O004 O 1.38308(15) 0.91223(9) 0.42077(9) 0.0424(3) Uani 1 1 d . . . . .
O005 O 1.27428(15) 1.00686(9) 0.69382(9) 0.0417(3) Uani 1 1 d . . . . .
O006 O 1.26566(15) 0.88168(10) 0.86133(9) 0.0439(3) Uani 1 1 d . . . . .
O007 O 1.36376(15) 0.51512(9) 0.95169(9) 0.0443(3) Uani 1 1 d . . . . .
O008 O 1.42216(16) 0.47402(10) 0.82649(9) 0.0465(3) Uani 1 1 d . . . . .
O009 O 1.43393(15) 0.74677(10) 0.46160(9) 0.0443(3) Uani 1 1 d . . . . .
O00A O 1.18411(16) 0.79845(11) 0.46213(10) 0.0530(4) Uani 1 1 d . . . . .
O00B O 1.04731(16) 0.92448(11) 0.77270(11) 0.0528(4) Uani 1 1 d . . . . .
O00C O 1.17109(17) 0.49170(12) 0.86879(12) 0.0595(4) Uani 1 1 d . . . . .
C00D C 1.40254(19) 0.67902(13) 0.84279(12) 0.0363(4) Uani 1 1 d . . . . .
C00E C 1.2529(2) 0.99951(13) 0.47864(13) 0.0403(4) Uani 1 1 d . . . . .
C00F C 1.4161(2) 0.54771(13) 0.73480(13) 0.0414(4) Uani 1 1 d . . . . .
C00G C 1.51862(19) 0.80433(13) 0.58555(13) 0.0377(4) Uani 1 1 d . . . . .
H00A H 1.5860 0.8011 0.6270 0.045 Uiso 1 1 calc R U . . .
H00B H 1.5649 0.8253 0.5251 0.045 Uiso 1 1 calc R U . . .
C00H C 1.46444(18) 0.70561(13) 0.62016(13) 0.0364(4) Uani 1 1 d . . . . .
C00I C 1.2814(2) 0.78928(14) 0.87610(13) 0.0397(4) Uani 1 1 d . . . . .
O00J O 0.8335(2) 0.70691(17) 0.70061(19) 0.0961(8) Uani 1 1 d . . . . .
C00K C 1.46091(19) 0.63610(13) 0.71386(13) 0.0372(4) Uani 1 1 d . . . . .
C00L C 1.38351(19) 0.90070(12) 0.64793(12) 0.0357(4) Uani 1 1 d . . . . .
C00M C 1.51102(19) 0.65061(13) 0.79050(13) 0.0383(4) Uani 1 1 d . . . . .
H00C H 1.5810 0.6985 0.7639 0.046 Uiso 1 1 calc R U . . .
H00D H 1.5534 0.5930 0.8347 0.046 Uiso 1 1 calc R U . . .
C00N C 1.2243(2) 1.02303(13) 0.54826(13) 0.0385(4) Uani 1 1 d . . . . .
C00O C 1.3472(2) 0.92864(13) 0.49550(12) 0.0380(4) Uani 1 1 d . . . . .
C00P C 1.37620(19) 0.77263(13) 0.81925(12) 0.0369(4) Uani 1 1 d . . . . .
C00Q C 1.45285(19) 0.85486(13) 0.73886(12) 0.0375(4) Uani 1 1 d . . . . .
H00E H 1.4667 0.9020 0.7568 0.045 Uiso 1 1 calc R U . . .
H00F H 1.5421 0.8330 0.7288 0.045 Uiso 1 1 calc R U . . .
C00R C 1.3774(2) 0.59273(15) 0.57813(15) 0.0478(5) Uani 1 1 d . . . . .
C00S C 1.3318(2) 0.60995(14) 0.92144(13) 0.0405(4) Uani 1 1 d . . . . .
C00T C 1.1672(2) 1.04704(15) 0.81774(15) 0.0436(4) Uani 1 1 d . . . . .
C00U C 1.4238(2) 0.68044(14) 0.55666(13) 0.0413(4) Uani 1 1 d . . . . .
C00V C 1.41338(19) 0.87704(12) 0.57778(12) 0.0359(4) Uani 1 1 d . . . . .
C00W C 1.2917(2) 0.97378(13) 0.62931(12) 0.0375(4) Uani 1 1 d . . . . .
C00X C 1.2094(2) 0.72022(15) 0.95314(13) 0.0445(5) Uani 1 1 d . . . . .
C00Y C 1.3379(2) 0.85774(14) 0.29895(13) 0.0423(4) Uani 1 1 d . . . . .
C00Z C 1.3741(2) 0.52370(14) 0.67119(15) 0.0479(5) Uani 1 1 d . . . . .
C010 C 1.2362(2) 0.62721(15) 0.97710(13) 0.0440(5) Uani 1 1 d . . . . .
C011 C 1.1876(3) 1.04997(16) 0.38701(14) 0.0511(5) Uani 1 1 d . . . . .
H01A H 1.0912 1.0382 0.3966 0.077 Uiso 1 1 calc R U . . .
H01B H 1.2265 1.0278 0.3465 0.077 Uiso 1 1 calc R U . . .
H01C H 1.2034 1.1160 0.3596 0.077 Uiso 1 1 calc R U . . .
C012 C 1.3224(2) 0.34068(15) 0.98629(14) 0.0467(5) Uani 1 1 d . . . . .
C013 C 1.1274(2) 1.10119(16) 0.53559(16) 0.0522(5) Uani 1 1 d . . . . .
H01D H 1.0830 1.0874 0.5942 0.078 Uiso 1 1 calc R U . . .
H01E H 1.0602 1.1073 0.4936 0.078 Uiso 1 1 calc R U . . .
H01F H 1.1771 1.1587 0.5108 0.078 Uiso 1 1 calc R U . . .
C014 C 1.1527(3) 1.02426(18) 0.91003(17) 0.0554(6) Uani 1 1 d . . . . .
H014 H 1.1471 0.9618 0.9557 0.066 Uiso 1 1 calc R U . . .
C015 C 1.1714(3) 1.14054(16) 0.75097(18) 0.0561(6) Uani 1 1 d . . . . .
H015 H 1.1784 1.1571 0.6886 0.067 Uiso 1 1 calc R U . . .
C016 C 1.1675(3) 0.54674(17) 1.06161(16) 0.0605(6) Uani 1 1 d . . . . .
H01G H 1.0874 0.5286 1.0443 0.091 Uiso 1 1 calc R U . . .
H01H H 1.1422 0.5659 1.1069 0.091 Uiso 1 1 calc R U . . .
H01I H 1.2292 0.4947 1.0872 0.091 Uiso 1 1 calc R U . . .
C017 C 1.2214(3) 0.8685(2) 0.25338(16) 0.0620(6) Uani 1 1 d . . . . .
H017 H 1.1364 0.8606 0.2846 0.074 Uiso 1 1 calc R U . . .
C018 C 1.3192(3) 0.15075(17) 1.10893(16) 0.0644(7) Uani 1 1 d . . . . .
H018 H 1.3169 0.0865 1.1488 0.077 Uiso 1 1 calc R U . . .
C019 C 1.4215(3) 0.28374(16) 0.97715(16) 0.0580(6) Uani 1 1 d . . . . .
H019 H 1.4894 0.3089 0.9297 0.070 Uiso 1 1 calc R U . . .
C01A C 1.1084(3) 0.74732(18) 1.00877(16) 0.0606(6) Uani 1 1 d . . . . .
H01J H 1.1564 0.7715 1.0411 0.091 Uiso 1 1 calc R U . . .
H01K H 1.0568 0.6933 1.0526 0.091 Uiso 1 1 calc R U . . .
H01L H 1.0478 0.7944 0.9680 0.091 Uiso 1 1 calc R U . . .
C01B C 1.1464(3) 1.0943(2) 0.9349(2) 0.0663(7) Uani 1 1 d . . . . .
H01M H 1.1371 1.0784 0.9970 0.080 Uiso 1 1 calc R U . . .
C01C C 1.2235(3) 0.30224(19) 1.05831(18) 0.0681(7) Uani 1 1 d . . . . .
H01N H 1.1572 0.3406 1.0654 0.082 Uiso 1 1 calc R U . . .
C01D C 0.9528(3) 0.68820(18) 0.6943(2) 0.0699(8) Uani 1 1 d . . . . .
C01E C 1.3247(3) 0.42569(17) 0.70270(18) 0.0665(7) Uani 1 1 d . . . . .
H01O H 1.2401 0.4288 0.6757 0.100 Uiso 1 1 calc R U . . .
H01P H 1.3112 0.3927 0.7689 0.100 Uiso 1 1 calc R U . . .
H01Q H 1.3914 0.3934 0.6835 0.100 Uiso 1 1 calc R U . . .
C01F C 1.1539(3) 1.1857(2) 0.8687(2) 0.0709(8) Uani 1 1 d . . . . .
H01R H 1.1514 1.2323 0.8854 0.085 Uiso 1 1 calc R U . . .
C01G C 1.1652(3) 1.20919(19) 0.7765(2) 0.0727(8) Uani 1 1 d . . . . .
H01S H 1.1687 1.2718 0.7313 0.087 Uiso 1 1 calc R U . . .
C01H C 1.2302(3) 0.8909(2) 0.16131(18) 0.0744(8) Uani 1 1 d . . . . .
H01T H 1.1511 0.8981 0.1308 0.089 Uiso 1 1 calc R U . . .
C01I C 1.3329(3) 0.57407(19) 0.50369(18) 0.0685(7) Uani 1 1 d . . . . .
H01U H 1.2430 0.5990 0.4872 0.103 Uiso 1 1 calc R U . . .
H01V H 1.3320 0.5078 0.5260 0.103 Uiso 1 1 calc R U . . .
H01W H 1.3952 0.6034 0.4503 0.103 Uiso 1 1 calc R U . . .
C01J C 1.4193(3) 0.18853(18) 1.03932(18) 0.0679(7) Uani 1 1 d . . . . .
H01X H 1.4866 0.1500 1.0336 0.082 Uiso 1 1 calc R U . . .
C01K C 1.2228(3) 0.2072(2) 1.11985(19) 0.0737(8) Uani 1 1 d . . . . .
H01Y H 1.1567 0.1818 1.1685 0.088 Uiso 1 1 calc R U . . .
C01L C 1.3538(3) 0.9023(2) 0.11540(17) 0.0702(7) Uani 1 1 d . . . . .
H01Z H 1.3593 0.9171 0.0535 0.084 Uiso 1 1 calc R U . . .
C01M C 1.4625(3) 0.8706(3) 0.25143(18) 0.0788(10) Uani 1 1 d . . . . .
H01 H 1.5421 0.8648 0.2810 0.095 Uiso 1 1 calc R U . . .
C01N C 1.4692(3) 0.8922(3) 0.15968(19) 0.0915(12) Uani 1 1 d . . . . .
H1 H 1.5536 0.8998 0.1280 0.110 Uiso 1 1 calc R U . . .
C01O C 0.9995(4) 0.6318(3) 0.6491(3) 0.0950(11) Uani 1 1 d . . . . .
H2 H 1.0365 0.5733 0.6958 0.114 Uiso 1 1 calc R U . . .
H H 1.0734 0.6652 0.6040 0.114 Uiso 1 1 calc R U . . .
C01P C 0.8103(4) 0.4436(3) 0.6895(3) 0.0902(10) Uani 1 1 d . . . . .
C01Q C 1.0615(4) 0.7227(3) 0.7260(3) 0.1084(13) Uani 1 1 d . . . . .
H3 H 1.0250 0.7687 0.7417 0.163 Uiso 1 1 calc R U . . .
HA H 1.1321 0.7505 0.6776 0.163 Uiso 1 1 calc R U . . .
HB H 1.0988 0.6715 0.7795 0.163 Uiso 1 1 calc R U . . .
C01R C 0.8901(6) 0.6088(3) 0.5995(4) 0.1252(16) Uani 1 1 d . . . . .
H4 H 0.8399 0.6657 0.5624 0.150 Uiso 1 1 calc R U . . .
HC H 0.9370 0.5903 0.5575 0.150 Uiso 1 1 calc R U . . .
C01S C 0.7940(5) 0.5372(3) 0.6578(3) 0.1078(13) Uani 1 1 d . . . . .
H5 H 0.7128 0.5564 0.6757 0.129 Uiso 1 1 calc R U . . .
C01T C 0.7058(5) 0.3799(3) 0.7512(3) 0.1158(14) Uani 1 1 d . . . . .
H6 H 0.6437 0.4123 0.7732 0.174 Uiso 1 1 calc R U . . .
HD H 0.7470 0.3289 0.8028 0.174 Uiso 1 1 calc R U . . .
HE H 0.6571 0.3562 0.7188 0.174 Uiso 1 1 calc R U . . .
C01U C 0.9244(6) 0.4043(5) 0.6635(5) 0.159(2) Uani 1 1 d . . . . .
H7 H 0.9760 0.4532 0.6127 0.239 Uiso 1 1 calc R U . . .
HF H 0.8935 0.3610 0.6453 0.239 Uiso 1 1 calc R U . . .
HG H 0.9808 0.3720 0.7150 0.239 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 O005 1.5876(14) . ?
P001 O006 1.5854(15) . ?
P001 O00B 1.4564(16) . ?
P001 C00T 1.784(2) . ?
P002 O004 1.5873(15) . ?
P002 O009 1.5905(16) . ?
P002 O00A 1.4522(16) . ?
P002 C00Y 1.782(2) . ?
P003 O007 1.5865(16) . ?
P003 O008 1.5902(15) . ?
P003 O00C 1.4557(17) . ?
P003 C012 1.785(2) . ?
O004 C00O 1.410(2) . ?
O005 C00W 1.414(2) . ?
O006 C00I 1.414(2) . ?
O007 C00S 1.410(2) . ?
O008 C00F 1.411(2) . ?
O009 C00U 1.411(2) . ?
C00D C00M 1.528(3) . ?
C00D C00P 1.404(3) . ?
C00D C00S 1.398(3) . ?
C00E C00N 1.393(3) . ?
C00E C00O 1.389(3) . ?
C00E C011 1.510(3) . ?
C00F C00K 1.394(3) . ?
C00F C00Z 1.383(3) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00H 1.530(3) . ?
C00G C00V 1.512(3) . ?
C00H C00K 1.408(3) . ?
C00H C00U 1.390(3) . ?
C00I C00P 1.393(3) . ?
C00I C00X 1.391(3) . ?
O00J C01D 1.212(3) . ?
C00K C00M 1.518(3) . ?
C00L C00Q 1.519(3) . ?
C00L C00V 1.405(3) . ?
C00L C00W 1.394(3) . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00N C00W 1.388(3) . ?
C00N C013 1.506(3) . ?
C00O C00V 1.400(3) . ?
C00P C00Q 1.530(2) . ?
C00Q H00E 0.9700 . ?
C00Q H00F 0.9700 . ?
C00R C00U 1.386(3) . ?
C00R C00Z 1.399(3) . ?
C00R C01I 1.504(3) . ?
C00S C010 1.389(3) . ?
C00T C014 1.385(3) . ?
C00T C015 1.385(3) . ?
C00X C010 1.393(3) . ?
C00X C01A 1.508(3) . ?
C00Y C017 1.376(3) . ?
C00Y C01M 1.374(3) . ?
C00Z C01E 1.512(3) . ?
C010 C016 1.513(3) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 C019 1.376(4) . ?
C012 C01C 1.385(3) . ?
C013 H01D 0.9600 . ?
C013 H01E 0.9600 . ?
C013 H01F 0.9600 . ?
C014 H014 0.9300 . ?
C014 C01B 1.393(4) . ?
C015 H015 0.9300 . ?
C015 C01G 1.379(4) . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H017 0.9300 . ?
C017 C01H 1.383(4) . ?
C018 H018 0.9300 . ?
C018 C01J 1.369(4) . ?
C018 C01K 1.364(5) . ?
C019 H019 0.9300 . ?
C019 C01J 1.388(3) . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
C01A H01L 0.9600 . ?
C01B H01M 0.9300 . ?
C01B C01F 1.359(4) . ?
C01C H01N 0.9300 . ?
C01C C01K 1.384(4) . ?
C01D C01O 1.490(5) . ?
C01D C01Q 1.466(5) . ?
C01E H01O 0.9600 . ?
C01E H01P 0.9600 . ?
C01E H01Q 0.9600 . ?
C01F H01R 0.9300 . ?
C01F C01G 1.379(4) . ?
C01G H01S 0.9300 . ?
C01H H01T 0.9300 . ?
C01H C01L 1.357(4) . ?
C01I H01U 0.9600 . ?
C01I H01V 0.9600 . ?
C01I H01W 0.9600 . ?
C01J H01X 0.9300 . ?
C01K H01Y 0.9300 . ?
C01L H01Z 0.9300 . ?
C01L C01N 1.356(4) . ?
C01M H01 0.9300 . ?
C01M C01N 1.382(4) . ?
C01N H1 0.9300 . ?
C01O H2 0.9700 . ?
C01O H 0.9700 . ?
C01O C01R 1.559(7) . ?
C01P C01S 1.364(5) . ?
C01P C01T 1.443(6) . ?
C01P C01U 1.417(6) . ?
C01Q H3 0.9600 . ?
C01Q HA 0.9600 . ?
C01Q HB 0.9600 . ?
C01R H4 0.9700 . ?
C01R HC 0.9700 . ?
C01R C01S 1.430(6) . ?
C01S H5 0.9300 . ?
C01T H6 0.9600 . ?
C01T HD 0.9600 . ?
C01T HE 0.9600 . ?
C01U H7 0.9600 . ?
C01U HF 0.9600 . ?
C01U HG 0.9600 . ?

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
O005 P001 C00T 100.47(9) . . ?
O006 P001 O005 105.22(8) . . ?
O006 P001 C00T 101.17(9) . . ?
O00B P001 O005 115.06(9) . . ?
O00B P001 O006 115.07(9) . . ?
O00B P001 C00T 117.76(10) . . ?
O004 P002 O009 103.25(8) . . ?
O004 P002 C00Y 103.17(8) . . ?
O009 P002 C00Y 102.44(9) . . ?
O00A P002 O004 115.26(9) . . ?
O00A P002 O009 115.22(9) . . ?
O00A P002 C00Y 115.70(10) . . ?
O007 P003 O008 103.94(8) . . ?
O007 P003 C012 104.27(9) . . ?
O008 P003 C012 102.06(9) . . ?
O00C P003 O007 114.56(10) . . ?
O00C P003 O008 114.63(9) . . ?
O00C P003 C012 115.80(10) . . ?
C00O O004 P002 119.87(11) . . ?
C00W O005 P001 123.00(12) . . ?
C00I O006 P001 123.43(13) . . ?
C00S O007 P003 121.15(13) . . ?
C00F O008 P003 120.80(13) . . ?
C00U O009 P002 120.12(13) . . ?
C00P C00D C00M 122.74(16) . . ?
C00S C00D C00M 119.66(17) . . ?
C00S C00D C00P 117.45(18) . . ?
C00N C00E C011 122.02(19) . . ?
C00O C00E C00N 117.44(18) . . ?
C00O C00E C011 120.53(19) . . ?
C00K C00F O008 118.61(18) . . ?
C00Z C00F O008 116.04(18) . . ?
C00Z C00F C00K 125.19(18) . . ?
H00A C00G H00B 107.4 . . ?
C00H C00G H00A 108.3 . . ?
C00H C00G H00B 108.3 . . ?
C00V C00G H00A 108.3 . . ?
C00V C00G H00B 108.3 . . ?
C00V C00G C00H 115.93(15) . . ?
C00K C00H C00G 122.96(18) . . ?
C00U C00H C00G 119.35(16) . . ?
C00U C00H C00K 117.58(17) . . ?
C00P C00I O006 118.55(17) . . ?
C00X C00I O006 116.26(17) . . ?
C00X C00I C00P 124.87(19) . . ?
C00F C00K C00H 116.78(18) . . ?
C00F C00K C00M 119.18(17) . . ?
C00H C00K C00M 123.92(17) . . ?
C00V C00L C00Q 123.09(17) . . ?
C00W C00L C00Q 119.54(17) . . ?
C00W C00L C00V 117.26(17) . . ?
C00D C00M H00C 108.3 . . ?
C00D C00M H00D 108.3 . . ?
C00K C00M C00D 115.80(16) . . ?
C00K C00M H00C 108.3 . . ?
C00K C00M H00D 108.3 . . ?
H00C C00M H00D 107.4 . . ?
C00E C00N C013 121.62(18) . . ?
C00W C00N C00E 117.67(18) . . ?
C00W C00N C013 120.68(19) . . ?
C00E C00O O004 116.02(17) . . ?
C00E C00O C00V 125.35(18) . . ?
C00V C00O O004 118.53(18) . . ?
C00D C00P C00Q 122.97(17) . . ?
C00I C00P C00D 117.32(17) . . ?
C00I C00P C00Q 119.59(18) . . ?
C00L C00Q C00P 115.53(15) . . ?
C00L C00Q H00E 108.4 . . ?
C00L C00Q H00F 108.4 . . ?
C00P C00Q H00E 108.4 . . ?
C00P C00Q H00F 108.4 . . ?
H00E C00Q H00F 107.5 . . ?
C00U C00R C00Z 117.0(2) . . ?
C00U C00R C01I 120.7(2) . . ?
C00Z C00R C01I 122.3(2) . . ?
C00D C00S O007 119.08(17) . . ?
C010 C00S O007 115.95(17) . . ?
C010 C00S C00D 124.85(19) . . ?
C014 C00T P001 121.16(17) . . ?
C015 C00T P001 120.10(17) . . ?
C015 C00T C014 118.7(2) . . ?
C00H C00U O009 119.04(17) . . ?
C00R C00U O009 115.57(18) . . ?
C00R C00U C00H 125.35(18) . . ?
C00L C00V C00G 123.02(17) . . ?
C00O C00V C00G 119.92(17) . . ?
C00O C00V C00L 116.94(18) . . ?
C00L C00W O005 117.99(17) . . ?
C00N C00W O005 116.44(17) . . ?
C00N C00W C00L 125.30(18) . . ?
C00I C00X C010 117.90(19) . . ?
C00I C00X C01A 119.8(2) . . ?
C010 C00X C01A 122.26(19) . . ?
C017 C00Y P002 118.15(16) . . ?
C01M C00Y P002 122.74(18) . . ?
C01M C00Y C017 119.1(2) . . ?
C00F C00Z C00R 118.07(19) . . ?
C00F C00Z C01E 120.31(19) . . ?
C00R C00Z C01E 121.6(2) . . ?
C00S C010 C00X 117.59(18) . . ?
C00S C010 C016 120.3(2) . . ?
C00X C010 C016 122.11(19) . . ?
C00E C011 H01A 109.5 . . ?
C00E C011 H01B 109.5 . . ?
C00E C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C019 C012 P003 122.78(17) . . ?
C019 C012 C01C 119.4(2) . . ?
C01C C012 P003 117.57(19) . . ?
C00N C013 H01D 109.5 . . ?
C00N C013 H01E 109.5 . . ?
C00N C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00T C014 H014 119.8 . . ?
C00T C014 C01B 120.4(2) . . ?
C01B C014 H014 119.8 . . ?
C00T C015 H015 119.9 . . ?
C01G C015 C00T 120.3(2) . . ?
C01G C015 H015 119.9 . . ?
C010 C016 H01G 109.5 . . ?
C010 C016 H01H 109.5 . . ?
C010 C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00Y C017 H017 119.9 . . ?
C00Y C017 C01H 120.2(2) . . ?
C01H C017 H017 119.9 . . ?
C01J C018 H018 120.0 . . ?
C01K C018 H018 120.0 . . ?
C01K C018 C01J 120.1(2) . . ?
C012 C019 H019 120.3 . . ?
C012 C019 C01J 119.4(2) . . ?
C01J C019 H019 120.3 . . ?
C00X C01A H01J 109.5 . . ?
C00X C01A H01K 109.5 . . ?
C00X C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C014 C01B H01M 119.9 . . ?
C01F C01B C014 120.2(3) . . ?
C01F C01B H01M 119.9 . . ?
C012 C01C H01N 119.8 . . ?
C01K C01C C012 120.4(3) . . ?
C01K C01C H01N 119.8 . . ?
O00J C01D C01O 121.7(3) . . ?
O00J C01D C01Q 123.0(3) . . ?
C01Q C01D C01O 115.2(3) . . ?
C00Z C01E H01O 109.5 . . ?
C00Z C01E H01P 109.5 . . ?
C00Z C01E H01Q 109.5 . . ?
H01O C01E H01P 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C01B C01F H01R 120.1 . . ?
C01B C01F C01G 119.9(2) . . ?
C01G C01F H01R 120.1 . . ?
C015 C01G C01F 120.5(3) . . ?
C015 C01G H01S 119.7 . . ?
C01F C01G H01S 119.7 . . ?
C017 C01H H01T 119.9 . . ?
C01L C01H C017 120.2(3) . . ?
C01L C01H H01T 119.9 . . ?
C00R C01I H01U 109.5 . . ?
C00R C01I H01V 109.5 . . ?
C00R C01I H01W 109.5 . . ?
H01U C01I H01V 109.5 . . ?
H01U C01I H01W 109.5 . . ?
H01V C01I H01W 109.5 . . ?
C018 C01J C019 120.7(3) . . ?
C018 C01J H01X 119.6 . . ?
C019 C01J H01X 119.6 . . ?
C018 C01K C01C 119.8(3) . . ?
C018 C01K H01Y 120.1 . . ?
C01C C01K H01Y 120.1 . . ?
C01H C01L H01Z 120.0 . . ?
C01N C01L C01H 120.0(2) . . ?
C01N C01L H01Z 120.0 . . ?
C00Y C01M H01 120.1 . . ?
C00Y C01M C01N 119.8(3) . . ?
C01N C01M H01 120.1 . . ?
C01L C01N C01M 120.7(3) . . ?
C01L C01N H1 119.7 . . ?
C01M C01N H1 119.7 . . ?
C01D C01O H2 108.2 . . ?
C01D C01O H 108.2 . . ?
C01D C01O C01R 116.5(3) . . ?
H2 C01O H 107.3 . . ?
C01R C01O H2 108.2 . . ?
C01R C01O H 108.2 . . ?
C01S C01P C01T 119.3(4) . . ?
C01S C01P C01U 123.5(5) . . ?
C01U C01P C01T 117.2(5) . . ?
C01D C01Q H3 109.5 . . ?
C01D C01Q HA 109.5 . . ?
C01D C01Q HB 109.5 . . ?
H3 C01Q HA 109.5 . . ?
H3 C01Q HB 109.5 . . ?
HA C01Q HB 109.5 . . ?
C01O C01R H4 108.2 . . ?
C01O C01R HC 108.2 . . ?
H4 C01R HC 107.3 . . ?
C01S C01R C01O 116.5(4) . . ?
C01S C01R H4 108.2 . . ?
C01S C01R HC 108.2 . . ?
C01P C01S C01R 126.1(4) . . ?
C01P C01S H5 116.9 . . ?
C01R C01S H5 116.9 . . ?
C01P C01T H6 109.5 . . ?
C01P C01T HD 109.5 . . ?
C01P C01T HE 109.5 . . ?
H6 C01T HD 109.5 . . ?
H6 C01T HE 109.5 . . ?
HD C01T HE 109.5 . . ?
C01P C01U H7 109.5 . . ?
C01P C01U HF 109.5 . . ?
C01P C01U HG 109.5 . . ?
H7 C01U HF 109.5 . . ?
H7 C01U HG 109.5 . . ?
HF C01U HG 109.5 . . ?

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 O005 C00W C00L -83.2(2) . . . . ?
P001 O005 C00W C00N 102.44(17) . . . . ?
P001 O006 C00I C00P 81.7(2) . . . . ?
P001 O006 C00I C00X -104.45(19) . . . . ?
P001 C00T C014 C01B -180.0(2) . . . . ?
P001 C00T C015 C01G -179.9(2) . . . . ?
P002 O004 C00O C00E -102.60(17) . . . . ?
P002 O004 C00O C00V 80.8(2) . . . . ?
P002 O009 C00U C00H -80.2(2) . . . . ?
P002 O009 C00U C00R 102.1(2) . . . . ?
P002 C00Y C017 C01H -178.2(2) . . . . ?
P002 C00Y C01M C01N 177.5(3) . . . . ?
P003 O007 C00S C00D -79.5(2) . . . . ?
P003 O007 C00S C010 104.36(19) . . . . ?
P003 O008 C00F C00K 81.7(2) . . . . ?
P003 O008 C00F C00Z -102.7(2) . . . . ?
P003 C012 C019 C01J -173.4(2) . . . . ?
P003 C012 C01C C01K 173.8(2) . . . . ?
O004 P002 O009 C00U 95.35(15) . . . . ?
O004 P002 C00Y C017 -117.4(2) . . . . ?
O004 P002 C00Y C01M 63.8(3) . . . . ?
O004 C00O C00V C00G -1.2(2) . . . . ?
O004 C00O C00V C00L 174.80(15) . . . . ?
O005 P001 O006 C00I -88.00(15) . . . . ?
O005 P001 C00T C014 -147.43(19) . . . . ?
O005 P001 C00T C015 34.4(2) . . . . ?
O006 P001 O005 C00W 89.06(15) . . . . ?
O006 P001 C00T C014 -39.5(2) . . . . ?
O006 P001 C00T C015 142.37(19) . . . . ?
O006 C00I C00P C00D 171.95(16) . . . . ?
O006 C00I C00P C00Q -4.2(3) . . . . ?
O006 C00I C00X C010 -171.55(18) . . . . ?
O006 C00I C00X C01A 7.2(3) . . . . ?
O007 P003 O008 C00F -94.25(16) . . . . ?
O007 P003 C012 C019 -105.1(2) . . . . ?
O007 P003 C012 C01C 80.3(2) . . . . ?
O007 C00S C010 C00X 175.42(18) . . . . ?
O007 C00S C010 C016 -3.2(3) . . . . ?
O008 P003 O007 C00S 92.69(15) . . . . ?
O008 P003 C012 C019 2.9(2) . . . . ?
O008 P003 C012 C01C -171.8(2) . . . . ?
O008 C00F C00K C00H 174.56(17) . . . . ?
O008 C00F C00K C00M -1.6(3) . . . . ?
O008 C00F C00Z C00R -174.8(2) . . . . ?
O008 C00F C00Z C01E 6.0(3) . . . . ?
O009 P002 O004 C00O -95.30(15) . . . . ?
O009 P002 C00Y C017 135.6(2) . . . . ?
O009 P002 C00Y C01M -43.2(3) . . . . ?
O00A P002 O004 C00O 31.23(18) . . . . ?
O00A P002 O009 C00U -31.20(18) . . . . ?
O00A P002 C00Y C017 9.4(2) . . . . ?
O00A P002 C00Y C01M -169.4(2) . . . . ?
O00B P001 O005 C00W -38.67(18) . . . . ?
O00B P001 O006 C00I 39.72(18) . . . . ?
O00B P001 C00T C014 86.8(2) . . . . ?
O00B P001 C00T C015 -91.3(2) . . . . ?
O00C P003 O007 C00S -33.15(17) . . . . ?
O00C P003 O008 C00F 31.55(19) . . . . ?
O00C P003 C012 C019 128.1(2) . . . . ?
O00C P003 C012 C01C -46.6(2) . . . . ?
C00D C00P C00Q C00L 95.3(2) . . . . ?
C00D C00S C010 C00X -0.4(3) . . . . ?
C00D C00S C010 C016 -179.0(2) . . . . ?
C00E C00N C00W O005 172.12(16) . . . . ?
C00E C00N C00W C00L -1.8(3) . . . . ?
C00E C00O C00V C00G -177.43(17) . . . . ?
C00E C00O C00V C00L -1.5(3) . . . . ?
C00F C00K C00M C00D -89.6(2) . . . . ?
C00G C00H C00K C00F -176.47(17) . . . . ?
C00G C00H C00K C00M -0.5(3) . . . . ?
C00G C00H C00U O009 0.2(3) . . . . ?
C00G C00H C00U C00R 177.7(2) . . . . ?
C00H C00G C00V C00L 95.0(2) . . . . ?
C00H C00G C00V C00O -89.2(2) . . . . ?
C00H C00K C00M C00D 94.6(2) . . . . ?
C00I C00P C00Q C00L -88.8(2) . . . . ?
C00I C00X C010 C00S -0.9(3) . . . . ?
C00I C00X C010 C016 177.7(2) . . . . ?
O00J C01D C01O C01R 7.3(5) . . . . ?
C00K C00F C00Z C00R 0.5(3) . . . . ?
C00K C00F C00Z C01E -178.7(2) . . . . ?
C00K C00H C00U O009 -176.19(17) . . . . ?
C00K C00H C00U C00R 1.3(3) . . . . ?
C00M C00D C00P C00I -175.65(17) . . . . ?
C00M C00D C00P C00Q 0.4(3) . . . . ?
C00M C00D C00S O007 0.9(3) . . . . ?
C00M C00D C00S C010 176.65(19) . . . . ?
C00N C00E C00O O004 -174.51(16) . . . . ?
C00N C00E C00O C00V 1.8(3) . . . . ?
C00O C00E C00N C00W -0.2(3) . . . . ?
C00O C00E C00N C013 177.76(18) . . . . ?
C00P C00D C00M C00K -94.6(2) . . . . ?
C00P C00D C00S O007 -174.78(17) . . . . ?
C00P C00D C00S C010 1.0(3) . . . . ?
C00P C00I C00X C010 1.8(3) . . . . ?
C00P C00I C00X C01A -179.5(2) . . . . ?
C00Q C00L C00V C00G -0.7(3) . . . . ?
C00Q C00L C00V C00O -176.50(16) . . . . ?
C00Q C00L C00W O005 4.5(2) . . . . ?
C00Q C00L C00W C00N 178.28(17) . . . . ?
C00S C00D C00M C00K 89.9(2) . . . . ?
C00S C00D C00P C00I -0.1(3) . . . . ?
C00S C00D C00P C00Q 175.90(17) . . . . ?
C00T P001 O005 C00W -166.21(15) . . . . ?
C00T P001 O006 C00I 167.78(15) . . . . ?
C00T C014 C01B C01F 0.3(4) . . . . ?
C00T C015 C01G C01F -0.4(4) . . . . ?
C00U C00H C00K C00F -0.3(3) . . . . ?
C00U C00H C00K C00M 175.66(17) . . . . ?
C00U C00R C00Z C00F 0.5(3) . . . . ?
C00U C00R C00Z C01E 179.6(2) . . . . ?
C00V C00G C00H C00K -93.9(2) . . . . ?
C00V C00G C00H C00U 89.9(2) . . . . ?
C00V C00L C00Q C00P -95.3(2) . . . . ?
C00V C00L C00W O005 -171.67(15) . . . . ?
C00V C00L C00W C00N 2.1(3) . . . . ?
C00W C00L C00Q C00P 88.8(2) . . . . ?
C00W C00L C00V C00G 175.34(16) . . . . ?
C00W C00L C00V C00O -0.5(2) . . . . ?
C00X C00I C00P C00D -1.3(3) . . . . ?
C00X C00I C00P C00Q -177.44(19) . . . . ?
C00Y P002 O004 C00O 158.30(15) . . . . ?
C00Y P002 O009 C00U -157.69(15) . . . . ?
C00Y C017 C01H C01L 0.1(5) . . . . ?
C00Y C01M C01N C01L 1.1(6) . . . . ?
C00Z C00F C00K C00H -0.6(3) . . . . ?
C00Z C00F C00K C00M -176.7(2) . . . . ?
C00Z C00R C00U O009 176.2(2) . . . . ?
C00Z C00R C00U C00H -1.4(3) . . . . ?
C011 C00E C00N C00W -178.70(18) . . . . ?
C011 C00E C00N C013 -0.7(3) . . . . ?
C011 C00E C00O O004 4.0(3) . . . . ?
C011 C00E C00O C00V -179.66(18) . . . . ?
C012 P003 O007 C00S -160.74(14) . . . . ?
C012 P003 O008 C00F 157.53(16) . . . . ?
C012 C019 C01J C018 0.5(4) . . . . ?
C012 C01C C01K C018 -0.7(5) . . . . ?
C013 C00N C00W O005 -5.9(3) . . . . ?
C013 C00N C00W C00L -179.76(18) . . . . ?
C014 C00T C015 C01G 1.9(4) . . . . ?
C014 C01B C01F C01G 1.2(5) . . . . ?
C015 C00T C014 C01B -1.8(4) . . . . ?
C017 C00Y C01M C01N -1.3(5) . . . . ?
C017 C01H C01L C01N -0.3(5) . . . . ?
C019 C012 C01C C01K -1.0(4) . . . . ?
C01A C00X C010 C00S -179.6(2) . . . . ?
C01A C00X C010 C016 -1.0(4) . . . . ?
C01B C01F C01G C015 -1.1(5) . . . . ?
C01C C012 C019 C01J 1.1(4) . . . . ?
C01D C01O C01R C01S -75.8(5) . . . . ?
C01H C01L C01N C01M -0.3(6) . . . . ?
C01I C00R C00U O009 -3.9(3) . . . . ?
C01I C00R C00U C00H 178.5(2) . . . . ?
C01I C00R C00Z C00F -179.5(2) . . . . ?
C01I C00R C00Z C01E -0.3(4) . . . . ?
C01J C018 C01K C01C 2.3(5) . . . . ?
C01K C018 C01J C019 -2.3(4) . . . . ?
C01M C00Y C017 C01H 0.7(4) . . . . ?
C01O C01R C01S C01P -87.7(6) . . . . ?
C01Q C01D C01O C01R -169.7(3) . . . . ?
C01T C01P C01S C01R 177.3(5) . . . . ?
C01U C01P C01S C01R -4.1(8) . . . . ?

_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_cu_20220511lwx_jjm_32_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2251919'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 3(C9 H8 O)'
_chemical_formula_sum            'C72 H63 O12 P3'
_chemical_formula_weight         1213.13
_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'
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                   9.3026(2)
_cell_length_b                   23.6769(6)
_cell_length_c                   31.7445(8)
_cell_angle_alpha                109.5930(10)
_cell_angle_beta                 96.780(2)
_cell_angle_gamma                97.970(2)
_cell_volume                     6421.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.253
_cell_measurement_theta_min      2.914
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1531 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            175680
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18795
_reflns_number_total             23527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         23527
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+4.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H5A-H2A
 2.2 with sigma of 0.02
 C4-C5
 2.428 with sigma of 0.04
3. Rigid bond restraints
 O03C, C043
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03Y, C03G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02Q, C036
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03T, C04B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C03O, C04K
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C04B, C03T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03G, C03Y
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O6 \\sim C1 \\sim C4 \\sim C5 \\sim C2 \\sim C9 \\sim C7 \\sim C8 \\sim C11
\\sim C14: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
5.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C01C(H01C,H01D), C01D(H01G,H01H), C01F(H01E,H01F), C01N(H01I,
 H01J), C01V(H01K,H01L)
5.b Aromatic/amide H refined with riding coordinates:
 C01X(H01X), C025(H025), C02C(H02M), C02E(H02N), C02F(H02O), C02G(H02P),
 C02H(H2), C02K(H4), C02L(H02Q), C02M(H02R), C02N(H5), C02O(H02S), C02P(H9),
 C02Q(H12), C02R(H6), C02S(H13), C02T(H10), C02U(H7), C02V(H02V), C02X(H11),
 C02Y(H8), C02Z(H02Z), C030(H030), C031(H031), C033(H033), C035(H035),
 C037(H037), C038(H038), C039(H039), C03A(H03O), C03D(H03Q), C03E(H03G),
 C03F(H03Y), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L),
 C03M(H03M), C03N(H03N), C03P(H03P), C03R(H03R), C03S(H03S), C03T(H03T),
 C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03), C03Z(H03Z),
 C040(H040), C041(H041), C042(H042), C043(H043), C044(H044), C045(H045),
 C046(H046), C047(H047), C049(H049), C04A(H04A), C04B(H04B), C04D(H04D),
 C04E(H04E), C04F(H04F), C04G(H04G), C04H(H04H), C04I(H04I), C04J(H04J),
 C04K(H04K), C04O(H04O), C1(H1A), C9(H9A), C11(H11A), C14(H14), C8(H8A),
 C2(H2A), C5(H5A), C7(H7A)
5.c Fitted hexagon refined as free rotating group:
 C4(C9,C11,C14,C8,C2)
5.d Idealised Me refined as rotating group:
 C01Y(H01M,H01N,H01O), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C023(H02G,
 H02H,H02I), C024(H02T,H02U,H02W), C026(H02J,H02K,H02L), C029(H02X,H02Y,H),
 C02A(H02,HA,HB), C02B(H1,HC,HD), C02J(H3,HE,HF), C032(H03A,H03B,H03C),
 C034(H03D,H03E,H03F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.91624(7) 0.76082(3) 0.55310(2) 0.02875(15) Uani 1 1 d . . . . .
P002 P 1.03385(7) 1.10534(3) 0.64501(2) 0.02961(15) Uani 1 1 d . . . . .
P003 P 0.96835(7) 0.38766(3) 0.85482(2) 0.03110(15) Uani 1 1 d . . . . .
P004 P 0.95697(7) 0.54644(3) 0.69134(2) 0.03096(15) Uani 1 1 d . . . . .
P005 P 1.06717(8) 0.73321(3) 0.94276(2) 0.03510(16) Uani 1 1 d . . . . .
P006 P 1.00324(8) 0.94338(3) 0.80020(2) 0.03477(16) Uani 1 1 d . . . . .
O007 O 0.83849(18) 0.48989(7) 0.68927(5) 0.0316(4) Uani 1 1 d . . . . .
O008 O 1.01809(19) 0.80964(7) 0.54000(5) 0.0313(4) Uani 1 1 d . . . . .
O009 O 1.09740(18) 1.05936(7) 0.60571(5) 0.0304(4) Uani 1 1 d . . . . .
O00A O 0.89368(18) 0.60429(7) 0.71888(5) 0.0313(4) Uani 1 1 d . . . . .
O00B O 1.0670(2) 0.88471(8) 0.77520(5) 0.0343(4) Uani 1 1 d . . . . .
O00C O 0.9694(2) 0.68376(7) 0.95652(6) 0.0360(4) Uani 1 1 d . . . . .
O00D O 0.90625(19) 0.43444(7) 0.89409(5) 0.0327(4) Uani 1 1 d . . . . .
O00E O 1.1337(2) 0.99853(8) 0.80754(5) 0.0383(4) Uani 1 1 d . . . . .
O00F O 0.84601(19) 0.37066(7) 0.81109(5) 0.0327(4) Uani 1 1 d . . . . .
O00G O 1.01872(19) 0.75279(7) 0.59372(5) 0.0304(4) Uani 1 1 d . . . . .
O00H O 1.15766(19) 1.12216(7) 0.68853(6) 0.0340(4) Uani 1 1 d . . . . .
O00I O 0.9651(2) 0.73782(8) 0.90080(6) 0.0370(4) Uani 1 1 d . . . . .
O00J O 0.77387(19) 0.77567(8) 0.56310(6) 0.0375(4) Uani 1 1 d . . . . .
O00K O 0.8861(2) 1.08147(8) 0.65016(7) 0.0434(4) Uani 1 1 d . . . . .
O00L O 1.1085(2) 0.54675(9) 0.70954(7) 0.0449(5) Uani 1 1 d . . . . .
O00M O 1.1177(2) 0.41001(9) 0.84996(6) 0.0440(4) Uani 1 1 d . . . . .
O00N O 1.2131(2) 0.72132(9) 0.93497(6) 0.0461(5) Uani 1 1 d . . . . .
O00O O 0.8619(2) 0.94704(10) 0.77661(7) 0.0499(5) Uani 1 1 d . . . . .
C00P C 1.0632(3) 0.99543(10) 0.59354(8) 0.0271(5) Uani 1 1 d . . . . .
C00Q C 0.8520(3) 0.46351(11) 0.72306(8) 0.0287(5) Uani 1 1 d . . . . .
C00R C 1.1235(2) 0.90458(10) 0.60186(7) 0.0253(5) Uani 1 1 d . . . . .
C00S C 1.1299(2) 0.88118(10) 0.70285(7) 0.0266(5) Uani 1 1 d . . . . .
C00T C 1.1173(2) 0.84727(10) 0.65640(7) 0.0261(5) Uani 1 1 d . . . . .
C00U C 0.9368(3) 0.49832(11) 0.90533(8) 0.0300(5) Uani 1 1 d . . . . .
C00V C 1.0254(3) 0.87322(10) 0.56092(7) 0.0271(5) Uani 1 1 d . . . . .
C00W C 1.1914(3) 1.03151(10) 0.70464(8) 0.0288(5) Uani 1 1 d . . . . .
C00X C 1.0426(3) 0.85641(11) 0.72750(7) 0.0294(5) Uani 1 1 d . . . . .
C00Y C 0.9671(3) 0.62051(11) 0.93647(8) 0.0310(5) Uani 1 1 d . . . . .
C00Z C 0.8462(2) 0.60782(10) 0.79270(8) 0.0272(5) Uani 1 1 d . . . . .
C010 C 1.1441(2) 0.96848(10) 0.61872(7) 0.0255(5) Uani 1 1 d . . . . .
C011 C 1.0206(3) 0.79104(10) 0.63910(7) 0.0276(5) Uani 1 1 d . . . . .
C012 C 1.2045(3) 0.86845(10) 0.62503(8) 0.0275(5) Uani 1 1 d . . . . .
H01A H 1.3000 0.8942 0.6429 0.033 Uiso 1 1 calc R U . . .
H01B H 1.2257 0.8323 0.6015 0.033 Uiso 1 1 calc R U . . .
C013 C 0.8693(3) 0.58769(11) 0.89591(8) 0.0279(5) Uani 1 1 d . . . . .
C014 C 0.9272(3) 0.63280(11) 0.76669(8) 0.0289(5) Uani 1 1 d . . . . .
C015 C 0.8006(2) 0.49023(10) 0.76313(7) 0.0263(5) Uani 1 1 d . . . . .
C016 C 0.8522(2) 0.52374(11) 0.87982(8) 0.0273(5) Uani 1 1 d . . . . .
C017 C 0.8546(3) 0.40519(11) 0.78228(8) 0.0293(5) Uani 1 1 d . . . . .
C018 C 0.9401(3) 0.80217(11) 0.70940(8) 0.0303(5) Uani 1 1 d . . . . .
C019 C 1.1854(3) 0.99986(10) 0.73491(8) 0.0294(5) Uani 1 1 d . . . . .
C01A C 0.9401(3) 0.90019(11) 0.53733(8) 0.0298(5) Uani 1 1 d . . . . .
C01B C 0.8027(2) 0.45976(10) 0.79437(7) 0.0265(5) Uani 1 1 d . . . . .
C01C C 1.2547(2) 1.00900(10) 0.66105(8) 0.0283(5) Uani 1 1 d . . . . .
H01C H 1.3027 1.0450 0.6552 0.034 Uiso 1 1 calc R U . . .
H01D H 1.3322 0.9860 0.6660 0.034 Uiso 1 1 calc R U . . .
C01D C 0.7827(3) 0.62165(11) 0.87196(8) 0.0302(5) Uani 1 1 d . . . . .
H01G H 0.6878 0.5947 0.8548 0.036 Uiso 1 1 calc R U . . .
H01H H 0.7602 0.6579 0.8951 0.036 Uiso 1 1 calc R U . . .
C01E C 1.0410(3) 0.53146(11) 0.94415(8) 0.0323(5) Uani 1 1 d . . . . .
C01F C 1.2417(3) 0.94056(11) 0.72742(8) 0.0296(5) Uani 1 1 d . . . . .
H01E H 1.2842 0.9403 0.7574 0.036 Uiso 1 1 calc R U . . .
H01F H 1.3230 0.9407 0.7099 0.036 Uiso 1 1 calc R U . . .
C01G C 0.9309(3) 0.76736(10) 0.66346(8) 0.0297(5) Uani 1 1 d . . . . .
C01H C 0.9589(3) 0.96421(11) 0.55475(8) 0.0297(5) Uani 1 1 d . . . . .
C01I C 1.0294(3) 0.68724(11) 0.78364(8) 0.0315(5) Uani 1 1 d . . . . .
C01J C 0.9609(3) 0.69883(11) 0.85553(8) 0.0318(5) Uani 1 1 d . . . . .
C01K C 0.9069(3) 0.37879(11) 0.74230(8) 0.0330(5) Uani 1 1 d . . . . .
C01L C 1.1459(3) 1.08771(11) 0.71728(8) 0.0333(5) Uani 1 1 d . . . . .
C01M C 0.9060(3) 0.40970(11) 0.71161(8) 0.0328(5) Uani 1 1 d . . . . .
C01N C 0.7366(2) 0.54798(10) 0.77001(8) 0.0276(5) Uani 1 1 d . . . . .
H01I H 0.6894 0.5467 0.7400 0.033 Uiso 1 1 calc R U . . .
H01J H 0.6584 0.5476 0.7886 0.033 Uiso 1 1 calc R U . . .
C01O C 0.9107(3) 0.69164(11) 0.50722(8) 0.0332(5) Uani 1 1 d . . . . .
C01P C 1.0552(3) 0.59522(11) 0.96083(8) 0.0339(5) Uani 1 1 d . . . . .
C01Q C 1.0574(3) 1.17139(11) 0.63038(8) 0.0317(5) Uani 1 1 d . . . . .
C01R C 0.8652(3) 0.64226(11) 0.83947(8) 0.0288(5) Uani 1 1 d . . . . .
C01S C 1.1346(3) 1.02748(11) 0.77513(8) 0.0352(5) Uani 1 1 d . . . . .
C01T C 1.0444(3) 0.72220(11) 0.82972(8) 0.0334(5) Uani 1 1 d . . . . .
C01U C 0.9406(3) 0.32182(11) 0.87016(8) 0.0350(5) Uani 1 1 d . . . . .
C01V C 0.7410(3) 0.48177(11) 0.83810(8) 0.0289(5) Uani 1 1 d . . . . .
H01K H 0.6968 0.4456 0.8445 0.035 Uiso 1 1 calc R U . . .
H01L H 0.6608 0.5036 0.8332 0.035 Uiso 1 1 calc R U . . .
C01W C 0.9206(3) 0.54655(12) 0.63523(9) 0.0390(6) Uani 1 1 d . . . . .
C01X C 1.1947(3) 1.20803(12) 0.63781(10) 0.0435(6) Uani 1 1 d . . . . .
H01X H 1.2779 1.2006 0.6541 0.052 Uiso 1 1 calc R U . . .
C01Y C 1.1203(3) 0.70711(12) 0.75314(9) 0.0394(6) Uani 1 1 d . . . . .
H01M H 1.1200 0.7503 0.7582 0.059 Uiso 1 1 calc R U . . .
H01N H 1.0784 0.6824 0.7214 0.059 Uiso 1 1 calc R U . . .
H01O H 1.2219 0.7016 0.7600 0.059 Uiso 1 1 calc R U . . .
C01Z C 1.0047(3) 0.94023(11) 0.85534(8) 0.0394(6) Uani 1 1 d . . . . .
C020 C 0.8297(3) 0.70588(11) 0.64199(9) 0.0387(6) Uani 1 1 d . . . . .
H02A H 0.8508 0.6802 0.6597 0.058 Uiso 1 1 calc R U . . .
H02B H 0.8457 0.6863 0.6108 0.058 Uiso 1 1 calc R U . . .
H02C H 0.7270 0.7112 0.6415 0.058 Uiso 1 1 calc R U . . .
C021 C 0.8676(3) 0.99736(12) 0.53231(9) 0.0391(6) Uani 1 1 d . . . . .
H02D H 0.8638 0.9806 0.4994 0.059 Uiso 1 1 calc R U . . .
H02E H 0.9120 1.0409 0.5440 0.059 Uiso 1 1 calc R U . . .
H02F H 0.7674 0.9922 0.5390 0.059 Uiso 1 1 calc R U . . .
O022 O 0.5772(4) 1.19444(16) 0.62380(14) 0.1028(11) Uani 1 1 d . . . . .
C023 C 0.8337(3) 0.86285(12) 0.49408(9) 0.0410(6) Uani 1 1 d . . . . .
H02G H 0.7366 0.8741 0.4963 0.061 Uiso 1 1 calc R U . . .
H02H H 0.8257 0.8194 0.4893 0.061 Uiso 1 1 calc R U . . .
H02I H 0.8696 0.8708 0.4684 0.061 Uiso 1 1 calc R U . . .
C024 C 1.1340(3) 0.49951(13) 0.96736(9) 0.0418(6) Uani 1 1 d . . . . .
H02T H 1.2329 0.5033 0.9596 0.063 Uiso 1 1 calc R U . . .
H02U H 1.0885 0.4562 0.9572 0.063 Uiso 1 1 calc R U . . .
H02W H 1.1412 0.5182 1.0003 0.063 Uiso 1 1 calc R U . . .
C025 C 0.7741(4) 0.65536(13) 0.48604(9) 0.0452(7) Uani 1 1 d . . . . .
H025 H 0.6872 0.6679 0.4958 0.054 Uiso 1 1 calc R U . . .
C026 C 0.8430(3) 0.78175(12) 0.73826(9) 0.0394(6) Uani 1 1 d . . . . .
H02J H 0.7419 0.7865 0.7297 0.059 Uiso 1 1 calc R U . . .
H02K H 0.8796 0.8067 0.7703 0.059 Uiso 1 1 calc R U . . .
H02L H 0.8442 0.7388 0.7336 0.059 Uiso 1 1 calc R U . . .
C027 C 1.0594(4) 0.80219(12) 0.98678(9) 0.0458(7) Uani 1 1 d . . . . .
C028 C 1.0974(3) 1.11518(12) 0.75747(9) 0.0424(6) Uani 1 1 d . . . . .
C029 C 0.9581(4) 0.31874(13) 0.73227(10) 0.0474(7) Uani 1 1 d . . . . .
H02X H 1.0661 0.3262 0.7389 0.071 Uiso 1 1 calc R U . . .
H02Y H 0.9235 0.2935 0.7002 0.071 Uiso 1 1 calc R U . . .
H H 0.9180 0.2975 0.7512 0.071 Uiso 1 1 calc R U . . .
C02A C 0.9594(4) 0.38478(13) 0.66726(9) 0.0455(7) Uani 1 1 d . . . . .
H02 H 1.0641 0.3828 0.6733 0.068 Uiso 1 1 calc R U . . .
HA H 0.9466 0.4116 0.6499 0.068 Uiso 1 1 calc R U . . .
HB H 0.9024 0.3437 0.6497 0.068 Uiso 1 1 calc R U . . .
C02B C 1.1602(3) 0.63431(13) 1.00386(9) 0.0452(7) Uani 1 1 d . . . . .
H1 H 1.1243 0.6273 1.0298 0.068 Uiso 1 1 calc R U . . .
HC H 1.1666 0.6774 1.0076 0.068 Uiso 1 1 calc R U . . .
HD H 1.2580 0.6237 1.0022 0.068 Uiso 1 1 calc R U . . .
C02C C 1.0372(3) 0.67308(13) 0.49288(9) 0.0436(6) Uani 1 1 d . . . . .
H02M H 1.1313 0.6978 0.5073 0.052 Uiso 1 1 calc R U . . .
C02D C 1.0906(4) 1.08348(13) 0.78738(9) 0.0444(7) Uani 1 1 d . . . . .
C02E C 1.0908(5) 1.26646(13) 0.59787(10) 0.0559(9) Uani 1 1 d . . . . .
H02N H 1.1030 1.2987 0.5864 0.067 Uiso 1 1 calc R U . . .
C02F C 1.2100(4) 1.25528(13) 0.62143(11) 0.0553(8) Uani 1 1 d . . . . .
H02O H 1.3042 1.2803 0.6266 0.066 Uiso 1 1 calc R U . . .
C02G C 0.9359(3) 1.18362(13) 0.60693(10) 0.0455(7) Uani 1 1 d . . . . .
H02P H 0.8411 1.1592 0.6020 0.055 Uiso 1 1 calc R U . . .
C02H C 0.8997(5) 0.22714(14) 0.90275(10) 0.0586(9) Uani 1 1 d . . . . .
H2 H 0.8851 0.1950 0.9143 0.070 Uiso 1 1 calc R U . . .
C02I C 0.4675(3) 0.97238(18) 0.56330(11) 0.0544(8) Uani 1 1 d . . . . .
C02J C 1.1448(4) 0.78420(13) 0.85036(10) 0.0477(7) Uani 1 1 d . . . . .
H3 H 1.2477 0.7792 0.8510 0.072 Uiso 1 1 calc R U . . .
HE H 1.1287 0.8046 0.8814 0.072 Uiso 1 1 calc R U . . .
HF H 1.1228 0.8090 0.8320 0.072 Uiso 1 1 calc R U . . .
C02K C 0.8052(4) 0.28322(13) 0.85944(11) 0.0525(8) Uani 1 1 d . . . . .
H4 H 0.7254 0.2889 0.8406 0.063 Uiso 1 1 calc R U . . .
C02L C 0.9538(4) 1.23119(15) 0.59084(11) 0.0586(9) Uani 1 1 d . . . . .
H02Q H 0.8711 1.2395 0.5749 0.070 Uiso 1 1 calc R U . . .
C02M C 0.7642(4) 0.60047(14) 0.45044(10) 0.0566(8) Uani 1 1 d . . . . .
H02R H 0.6706 0.5754 0.4359 0.068 Uiso 1 1 calc R U . . .
C02N C 0.7830(4) 0.52423(14) 0.60857(10) 0.0554(8) Uani 1 1 d . . . . .
H5 H 0.7046 0.5068 0.6197 0.066 Uiso 1 1 calc R U . . .
C02O C 0.8899(5) 0.58253(13) 0.43639(10) 0.0573(9) Uani 1 1 d . . . . .
H02S H 0.8828 0.5451 0.4119 0.069 Uiso 1 1 calc R U . . .
C02P C 0.5813(4) 0.95810(19) 0.58921(12) 0.0620(9) Uani 1 1 d . . . . .
H9 H 0.6479 0.9899 0.6131 0.074 Uiso 1 1 calc R U . . .
C02Q C 0.5327(4) 0.64591(16) 0.73264(15) 0.0657(10) Uani 1 1 d . U . . .
H12 H 0.6203 0.6646 0.7262 0.079 Uiso 1 1 calc R U . . .
C02R C 1.0571(4) 0.31177(15) 0.89653(11) 0.0522(7) Uani 1 1 d . . . . .
H6 H 1.1514 0.3373 0.9033 0.063 Uiso 1 1 calc R U . . .
C02S C 0.4437(4) 0.60117(16) 0.69710(15) 0.0676(10) Uani 1 1 d . . . . .
H13 H 0.3538 0.5815 0.7016 0.081 Uiso 1 1 calc R U . . .
C02T C 0.5388(4) 1.08624(18) 0.59746(12) 0.0607(9) Uani 1 1 d . . . . .
H10 H 0.6260 1.0844 0.6154 0.073 Uiso 1 1 calc R U . . .
C02U C 1.0357(5) 0.26449(17) 0.91298(12) 0.0635(9) Uani 1 1 d . . . . .
H7 H 1.1152 0.2579 0.9314 0.076 Uiso 1 1 calc R U . . .
C02V C 1.0254(4) 0.61805(15) 0.45734(10) 0.0560(8) Uani 1 1 d . . . . .
H02V H 1.1118 0.6050 0.4475 0.067 Uiso 1 1 calc R U . . .
O02W O 0.4120(4) 0.54047(16) 0.62022(14) 0.1286(16) Uani 1 1 d . . . . .
C02X C 0.4509(4) 1.03526(19) 0.57054(12) 0.0611(9) Uani 1 1 d . . . . .
H11 H 0.3652 1.0399 0.5535 0.073 Uiso 1 1 calc R U . . .
C02Y C 0.7860(5) 0.23606(15) 0.87621(12) 0.0638(9) Uani 1 1 d . . . . .
H8 H 0.6926 0.2098 0.8691 0.077 Uiso 1 1 calc R U . . .
C02Z C 0.8728(5) 0.92043(18) 0.86615(12) 0.0687(10) Uani 1 1 d . . . . .
H02Z H 0.7843 0.9095 0.8446 0.082 Uiso 1 1 calc R U . . .
C030 C 0.5501(4) 0.80003(18) 0.64700(14) 0.0650(9) Uani 1 1 d . . . . .
H030 H 0.5976 0.7979 0.6218 0.078 Uiso 1 1 calc R U . . .
C031 C 1.0338(4) 0.57079(17) 0.61789(12) 0.0610(9) Uani 1 1 d . . . . .
H031 H 1.1299 0.5861 0.6357 0.073 Uiso 1 1 calc R U . . .
C032 C 1.0581(5) 1.17790(14) 0.76885(11) 0.0631(10) Uani 1 1 d . . . . .
H03A H 1.0992 1.1980 0.7493 0.095 Uiso 1 1 calc R U . . .
H03B H 1.0990 1.2025 0.8007 0.095 Uiso 1 1 calc R U . . .
H03C H 0.9506 1.1739 0.7639 0.095 Uiso 1 1 calc R U . . .
C033 C 0.9943(6) 0.93170(16) 0.93945(12) 0.0757(13) Uani 1 1 d . . . . .
H033 H 0.9908 0.9291 0.9685 0.091 Uiso 1 1 calc R U . . .
C034 C 1.0377(5) 1.10889(16) 0.83197(11) 0.0681(11) Uani 1 1 d . . . . .
H03D H 0.9307 1.1060 0.8262 0.102 Uiso 1 1 calc R U . . .
H03E H 1.0859 1.1518 0.8475 0.102 Uiso 1 1 calc R U . . .
H03F H 1.0623 1.0854 0.8511 0.102 Uiso 1 1 calc R U . . .
C035 C 0.3705(4) 0.92383(19) 0.52952(12) 0.0654(10) Uani 1 1 d . . . . .
H035 H 0.2913 0.9319 0.5120 0.078 Uiso 1 1 calc R U . . .
C036 C 0.5119(3) 0.66889(17) 0.77908(13) 0.0584(9) Uani 1 1 d . U . . .
C037 C 0.9293(5) 0.81603(16) 1.00034(12) 0.0640(9) Uani 1 1 d . . . . .
H037 H 0.8389 0.7884 0.9858 0.077 Uiso 1 1 calc R U . . .
C038 C 0.8713(7) 0.55139(19) 0.54924(13) 0.0835(14) Uani 1 1 d . . . . .
H038 H 0.8542 0.5533 0.5197 0.100 Uiso 1 1 calc R U . . .
C039 C 1.1320(4) 0.95528(17) 0.88700(10) 0.0623(9) Uani 1 1 d . . . . .
H039 H 1.2241 0.9687 0.8800 0.075 Uiso 1 1 calc R U . . .
C03A C 0.5868(4) 0.84869(18) 0.68613(14) 0.0688(10) Uani 1 1 d . . . . .
H03O H 0.6623 0.8809 0.6874 0.083 Uiso 1 1 calc R U . . .
O03B O 0.4541(5) 0.59862(19) 0.50103(13) 0.1381(17) Uani 1 1 d . . . . .
O03C O 1.6565(4) 1.2976(2) 0.55073(14) 0.1267(14) Uani 1 1 d . U . . .
C03D C 0.3709(4) 0.75826(18) 0.68333(14) 0.0684(10) Uani 1 1 d . . . . .
H03Q H 0.2923 0.7276 0.6827 0.082 Uiso 1 1 calc R U . . .
C03E C 1.0598(7) 0.91018(16) 1.05621(12) 0.0887(17) Uani 1 1 d . . . . .
H03G H 1.0600 0.9473 1.0802 0.106 Uiso 1 1 calc R U . . .
C03F C 1.4948(4) 1.3642(2) 0.71376(15) 0.0846(13) Uani 1 1 d . . . . .
H03Y H 1.5563 1.3350 0.7049 0.102 Uiso 1 1 calc R U . . .
C03G C 1.4643(4) 1.3986(2) 0.68752(14) 0.0761(11) Uani 1 1 d . U . . .
C03H C 0.7585(5) 0.52720(17) 0.56551(11) 0.0767(12) Uani 1 1 d . . . . .
H03H H 0.6630 0.5124 0.5473 0.092 Uiso 1 1 calc R U . . .
C03I C 1.1893(5) 0.84327(15) 1.00822(12) 0.0692(10) Uani 1 1 d . . . . .
H03I H 1.2800 0.8346 0.9991 0.083 Uiso 1 1 calc R U . . .
C03J C 0.5002(4) 0.8522(2) 0.54646(14) 0.0706(10) Uani 1 1 d . . . . .
H03J H 0.5115 0.8112 0.5406 0.085 Uiso 1 1 calc R U . . .
C03K C 0.3871(4) 0.8648(2) 0.52115(13) 0.0701(10) Uani 1 1 d . . . . .
H03K H 0.3203 0.8324 0.4978 0.084 Uiso 1 1 calc R U . . .
C03L C 0.3950(4) 0.6431(2) 0.79460(16) 0.0743(12) Uani 1 1 d . . . . .
H03L H 0.3274 0.6080 0.7742 0.089 Uiso 1 1 calc R U . . .
C03M C 0.5962(4) 0.8987(2) 0.57999(15) 0.0732(11) Uani 1 1 d . . . . .
H03M H 0.6745 0.8897 0.5972 0.088 Uiso 1 1 calc R U . . .
C03N C 0.6115(4) 0.7197(2) 0.81027(15) 0.0703(10) Uani 1 1 d . . . . .
H03N H 0.6928 0.7378 0.8006 0.084 Uiso 1 1 calc R U . . .
C03O C 1.5237(5) 1.5121(2) 0.93053(16) 0.0845(12) Uani 1 1 d . U . . .
C03P C 0.9309(6) 0.87054(19) 1.03535(13) 0.0831(14) Uani 1 1 d . . . . .
H03P H 0.8412 0.8801 1.0447 0.100 Uiso 1 1 calc R U . . .
C03Q C 0.4344(4) 0.75120(17) 0.64539(14) 0.0652(9) Uani 1 1 d . . . . .
C03R C 0.8693(6) 0.9165(2) 0.90885(14) 0.0892(14) Uani 1 1 d . . . . .
H03R H 0.7782 0.9030 0.9164 0.107 Uiso 1 1 calc R U . . .
C03S C 0.5055(5) 1.1449(2) 0.60031(16) 0.0827(12) Uani 1 1 d . . . . .
H03S H 0.4173 1.1445 0.5817 0.099 Uiso 1 1 calc R U . . .
C03T C 0.4209(4) 0.8106(2) 0.72345(18) 0.0811(12) Uani 1 1 d . U . . .
H03T H 0.3801 0.8136 0.7500 0.097 Uiso 1 1 calc R U . . .
C03U C 1.0065(6) 0.5726(2) 0.57473(15) 0.0844(14) Uani 1 1 d . . . . .
H03U H 1.0844 0.5891 0.5629 0.101 Uiso 1 1 calc R U . . .
C03V C 0.4813(5) 0.5826(2) 0.65264(18) 0.0877(14) Uani 1 1 d . . . . .
H03V H 0.5674 0.6053 0.6484 0.105 Uiso 1 1 calc R U . . .
C03W C 1.1868(7) 0.89720(17) 1.04310(14) 0.0901(15) Uani 1 1 d . . . . .
H03W H 1.2764 0.9253 1.0579 0.108 Uiso 1 1 calc R U . . .
C03X C 1.1247(5) 0.95068(19) 0.92913(12) 0.0776(12) Uani 1 1 d . . . . .
H03X H 1.2123 0.9610 0.9510 0.093 Uiso 1 1 calc R U . . .
C03Y C 1.5157(5) 1.3885(2) 0.64413(16) 0.0859(12) Uani 1 1 d . U . . .
H03 H 1.5063 1.4193 0.6316 0.103 Uiso 1 1 calc R U . . .
C03Z C 0.3763(5) 0.6675(3) 0.83868(19) 0.0944(17) Uani 1 1 d . . . . .
H03Z H 0.2944 0.6499 0.8484 0.113 Uiso 1 1 calc R U . . .
C040 C 1.3780(5) 1.4421(2) 0.70198(16) 0.0835(12) Uani 1 1 d . . . . .
H040 H 1.3591 1.4670 0.6848 0.100 Uiso 1 1 calc R U . . .
C041 C 1.4353(6) 1.3722(3) 0.75344(16) 0.0987(16) Uani 1 1 d . . . . .
H041 H 1.4560 1.3481 0.7713 0.118 Uiso 1 1 calc R U . . .
C042 C 1.6178(4) 1.5628(3) 0.96545(17) 0.0937(16) Uani 1 1 d . . . . .
H042 H 1.6976 1.5571 0.9843 0.112 Uiso 1 1 calc R U . . .
C043 C 1.6073(5) 1.3386(3) 0.57566(18) 0.0939(14) Uani 1 1 d . U . . .
H043 H 1.5895 1.3707 0.5654 0.113 Uiso 1 1 calc R U . . .
C044 C 1.5737(4) 1.3424(2) 0.61959(16) 0.0847(13) Uani 1 1 d . . . . .
H044 H 1.5932 1.3116 0.6313 0.102 Uiso 1 1 calc R U . . .
C045 C 0.4731(6) 0.7162(3) 0.86847(19) 0.0976(17) Uani 1 1 d . . . . .
H045 H 0.4597 0.7320 0.8992 0.117 Uiso 1 1 calc R U . . .
C046 C 1.4095(5) 1.5242(3) 0.90454(15) 0.0985(18) Uani 1 1 d . . . . .
H046 H 1.3443 1.4914 0.8809 0.118 Uiso 1 1 calc R U . . .
C047 C 1.3199(6) 1.4496(3) 0.74017(19) 0.1031(16) Uani 1 1 d . . . . .
H047 H 1.2596 1.4793 0.7491 0.124 Uiso 1 1 calc R U . . .
O048 O 1.4102(5) 1.2883(3) 0.8692(2) 0.193(3) Uani 1 1 d . . . . .
C049 C 0.5925(5) 0.7438(2) 0.85502(16) 0.0831(12) Uani 1 1 d . . . . .
H049 H 0.6596 0.7784 0.8761 0.100 Uiso 1 1 calc R U . . .
C04A C 1.3476(5) 1.4144(3) 0.76654(17) 0.0960(15) Uani 1 1 d . . . . .
H04A H 1.3060 1.4196 0.7932 0.115 Uiso 1 1 calc R U . . .
C04B C 0.5260(5) 0.8558(2) 0.72377(16) 0.0779(11) Uani 1 1 d . U . . .
H04B H 0.5570 0.8920 0.7499 0.094 Uiso 1 1 calc R U . . .
C04D C 1.5903(7) 1.6201(3) 0.97119(18) 0.1051(17) Uani 1 1 d . . . . .
H04D H 1.6521 1.6547 0.9941 0.126 Uiso 1 1 calc R U . . .
C04E C 0.3934(5) 0.6966(2) 0.60724(15) 0.0873(13) Uani 1 1 d . . . . .
H04E H 0.3125 0.6683 0.6085 0.105 Uiso 1 1 calc R U . . .
C04F C 0.4526(5) 0.6789(2) 0.56928(15) 0.0838(12) Uani 1 1 d . . . . .
H04F H 0.5297 0.7064 0.5652 0.101 Uiso 1 1 calc R U . . .
C04G C 1.4765(7) 1.6277(3) 0.9446(2) 0.112(2) Uani 1 1 d . . . . .
H04G H 1.4577 1.6676 0.9491 0.135 Uiso 1 1 calc R U . . .
C04H C 0.4015(6) 0.6194(3) 0.53485(18) 0.114(2) Uani 1 1 d . . . . .
H04H H 0.3196 0.5942 0.5389 0.137 Uiso 1 1 calc R U . . .
C04I C 1.4534(5) 1.3969(3) 0.89561(17) 0.1036(17) Uani 1 1 d . . . . .
H04I H 1.3686 1.3984 0.8764 0.124 Uiso 1 1 calc R U . . .
C04J C 1.3912(6) 1.5804(4) 0.9124(3) 0.128(3) Uani 1 1 d . . . . .
H04J H 1.3125 1.5873 0.8939 0.154 Uiso 1 1 calc R U . . .
C04K C 1.5413(5) 1.4507(3) 0.92396(18) 0.0996(15) Uani 1 1 d . U . . .
H04K H 1.6262 1.4469 0.9418 0.119 Uiso 1 1 calc R U . . .
C04O C 1.4840(8) 1.3380(4) 0.8937(3) 0.149(3) Uani 1 1 d . . . . .
H04O H 1.5695 1.3378 0.9132 0.179 Uiso 1 1 calc R U . . .
C1 C 1.6071(9) 1.0632(5) 0.7820(3) 0.1786(14) Uani 1 1 d . U . . .
H1A H 1.6769 1.0384 0.7714 0.214 Uiso 1 1 calc R U . . .
C4 C 1.5796(6) 1.1103(2) 0.76468(19) 0.1781(14) Uani 1 1 d DG U . . .
C9 C 1.6628(5) 1.1157(3) 0.73215(19) 0.1780(14) Uani 1 1 d G U . . .
H9A H 1.7259 1.0877 0.7216 0.214 Uiso 1 1 calc R U . . .
C11 C 1.6537(5) 1.1622(3) 0.71499(14) 0.1789(14) Uani 1 1 d G U . . .
H11A H 1.7105 1.1659 0.6928 0.215 Uiso 1 1 calc R U . . .
C14 C 1.5613(6) 1.2032(2) 0.73036(18) 0.1787(14) Uani 1 1 d G U . . .
H14 H 1.5551 1.2350 0.7186 0.214 Uiso 1 1 calc R U . . .
C8 C 1.4782(5) 1.1978(3) 0.76289(18) 0.1780(14) Uani 1 1 d G U . . .
H8A H 1.4151 1.2258 0.7734 0.214 Uiso 1 1 calc R U . . .
C2 C 1.4873(5) 1.1513(3) 0.78005(14) 0.1769(14) Uani 1 1 d G U . . .
H2A H 1.4305 1.1476 0.8023 0.212 Uiso 1 1 calc DR U . . .
C5 C 1.5335(9) 1.0555(5) 0.8127(3) 0.1804(14) Uani 1 1 d D U . . .
H5A H 1.4638 1.0795 0.8246 0.216 Uiso 1 1 calc DR U . . .
O6 O 1.5135(6) 0.9777(3) 0.8558(2) 0.1952(17) Uani 1 1 d . U . . .
C7 C 1.5708(9) 1.0050(5) 0.8272(3) 0.1831(15) Uani 1 1 d . U . . .
H7A H 1.6492 0.9880 0.8144 0.220 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 O008 1.5869(17) . ?
P001 O00G 1.5913(17) . ?
P001 O00J 1.4601(18) . ?
P001 C01O 1.779(2) . ?
P002 O009 1.5914(17) . ?
P002 O00H 1.5881(18) . ?
P002 O00K 1.4611(19) . ?
P002 C01Q 1.768(2) . ?
P003 O00D 1.5925(18) . ?
P003 O00F 1.5840(17) . ?
P003 O00M 1.461(2) . ?
P003 C01U 1.778(3) . ?
P004 O007 1.5895(17) . ?
P004 O00A 1.5903(17) . ?
P004 O00L 1.4572(19) . ?
P004 C01W 1.774(3) . ?
P005 O00C 1.5905(18) . ?
P005 O00I 1.5861(19) . ?
P005 O00N 1.457(2) . ?
P005 C027 1.775(3) . ?
P006 O00B 1.5846(18) . ?
P006 O00E 1.5879(19) . ?
P006 O00O 1.463(2) . ?
P006 C01Z 1.775(3) . ?
O007 C00Q 1.413(3) . ?
O008 C00V 1.415(3) . ?
O009 C00P 1.410(3) . ?
O00A C014 1.414(3) . ?
O00B C00X 1.410(3) . ?
O00C C00Y 1.413(3) . ?
O00D C00U 1.411(3) . ?
O00E C01S 1.415(3) . ?
O00F C017 1.419(3) . ?
O00G C011 1.418(3) . ?
O00H C01L 1.417(3) . ?
O00I C01J 1.416(3) . ?
C00P C010 1.395(3) . ?
C00P C01H 1.383(3) . ?
C00Q C015 1.391(3) . ?
C00Q C01M 1.385(3) . ?
C00R C00V 1.399(3) . ?
C00R C010 1.402(3) . ?
C00R C012 1.520(3) . ?
C00S C00T 1.404(3) . ?
C00S C00X 1.393(3) . ?
C00S C01F 1.528(3) . ?
C00T C011 1.394(3) . ?
C00T C012 1.521(3) . ?
C00U C016 1.394(3) . ?
C00U C01E 1.390(3) . ?
C00V C01A 1.386(3) . ?
C00W C019 1.404(3) . ?
C00W C01C 1.527(3) . ?
C00W C01L 1.396(3) . ?
C00X C018 1.387(3) . ?
C00Y C013 1.395(3) . ?
C00Y C01P 1.388(4) . ?
C00Z C014 1.397(3) . ?
C00Z C01N 1.519(3) . ?
C00Z C01R 1.409(3) . ?
C010 C01C 1.523(3) . ?
C011 C01G 1.386(3) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 C016 1.405(3) . ?
C013 C01D 1.523(3) . ?
C014 C01I 1.389(3) . ?
C015 C01B 1.408(3) . ?
C015 C01N 1.526(3) . ?
C016 C01V 1.523(3) . ?
C017 C01B 1.391(3) . ?
C017 C01K 1.391(3) . ?
C018 C01G 1.399(3) . ?
C018 C026 1.504(3) . ?
C019 C01F 1.520(3) . ?
C019 C01S 1.396(3) . ?
C01A C01H 1.406(3) . ?
C01A C023 1.506(3) . ?
C01B C01V 1.521(3) . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01D H01G 0.9900 . ?
C01D H01H 0.9900 . ?
C01D C01R 1.520(3) . ?
C01E C01P 1.403(3) . ?
C01E C024 1.506(3) . ?
C01F H01E 0.9900 . ?
C01F H01F 0.9900 . ?
C01G C020 1.507(3) . ?
C01H C021 1.504(3) . ?
C01I C01T 1.397(3) . ?
C01I C01Y 1.505(3) . ?
C01J C01R 1.397(3) . ?
C01J C01T 1.384(3) . ?
C01K C01M 1.401(3) . ?
C01K C029 1.507(4) . ?
C01L C028 1.384(4) . ?
C01M C02A 1.505(3) . ?
C01N H01I 0.9900 . ?
C01N H01J 0.9900 . ?
C01O C025 1.383(4) . ?
C01O C02C 1.386(4) . ?
C01P C02B 1.504(4) . ?
C01Q C01X 1.387(4) . ?
C01Q C02G 1.397(4) . ?
C01S C02D 1.385(4) . ?
C01T C02J 1.512(4) . ?
C01U C02K 1.381(4) . ?
C01U C02R 1.387(4) . ?
C01V H01K 0.9900 . ?
C01V H01L 0.9900 . ?
C01W C02N 1.375(4) . ?
C01W C031 1.386(4) . ?
C01X H01X 0.9500 . ?
C01X C02F 1.380(4) . ?
C01Y H01M 0.9800 . ?
C01Y H01N 0.9800 . ?
C01Y H01O 0.9800 . ?
C01Z C02Z 1.375(5) . ?
C01Z C039 1.379(4) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
O022 C03S 1.207(5) . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C024 H02T 0.9800 . ?
C024 H02U 0.9800 . ?
C024 H02W 0.9800 . ?
C025 H025 0.9500 . ?
C025 C02M 1.390(4) . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?
C026 H02L 0.9800 . ?
C027 C037 1.377(5) . ?
C027 C03I 1.380(5) . ?
C028 C02D 1.396(4) . ?
C028 C032 1.514(4) . ?
C029 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
C029 H 0.9800 . ?
C02A H02 0.9800 . ?
C02A HA 0.9800 . ?
C02A HB 0.9800 . ?
C02B H1 0.9800 . ?
C02B HC 0.9800 . ?
C02B HD 0.9800 . ?
C02C H02M 0.9500 . ?
C02C C02V 1.388(4) . ?
C02D C034 1.511(4) . ?
C02E H02N 0.9500 . ?
C02E C02F 1.370(5) . ?
C02E C02L 1.373(5) . ?
C02F H02O 0.9500 . ?
C02G H02P 0.9500 . ?
C02G C02L 1.382(4) . ?
C02H H2 0.9500 . ?
C02H C02U 1.375(5) . ?
C02H C02Y 1.358(5) . ?
C02I C02P 1.412(5) . ?
C02I C02X 1.461(5) . ?
C02I C035 1.394(5) . ?
C02J H3 0.9800 . ?
C02J HE 0.9800 . ?
C02J HF 0.9800 . ?
C02K H4 0.9500 . ?
C02K C02Y 1.389(4) . ?
C02L H02Q 0.9500 . ?
C02M H02R 0.9500 . ?
C02M C02O 1.371(5) . ?
C02N H5 0.9500 . ?
C02N C03H 1.386(4) . ?
C02O H02S 0.9500 . ?
C02O C02V 1.368(5) . ?
C02P H9 0.9500 . ?
C02P C03M 1.367(6) . ?
C02Q H12 0.9500 . ?
C02Q C02S 1.348(5) . ?
C02Q C036 1.437(5) . ?
C02R H6 0.9500 . ?
C02R C02U 1.386(5) . ?
C02S H13 0.9500 . ?
C02S C03V 1.432(6) . ?
C02T H10 0.9500 . ?
C02T C02X 1.313(5) . ?
C02T C03S 1.440(6) . ?
C02U H7 0.9500 . ?
C02V H02V 0.9500 . ?
O02W C03V 1.203(5) . ?
C02X H11 0.9500 . ?
C02Y H8 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C03R 1.393(5) . ?
C030 H030 0.9500 . ?
C030 C03A 1.348(6) . ?
C030 C03Q 1.449(5) . ?
C031 H031 0.9500 . ?
C031 C03U 1.380(5) . ?
C032 H03A 0.9800 . ?
C032 H03B 0.9800 . ?
C032 H03C 0.9800 . ?
C033 H033 0.9500 . ?
C033 C03R 1.345(7) . ?
C033 C03X 1.350(6) . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C034 H03F 0.9800 . ?
C035 H035 0.9500 . ?
C035 C03K 1.367(6) . ?
C036 C03L 1.394(5) . ?
C036 C03N 1.400(6) . ?
C037 H037 0.9500 . ?
C037 C03P 1.389(5) . ?
C038 H038 0.9500 . ?
C038 C03H 1.362(6) . ?
C038 C03U 1.342(7) . ?
C039 H039 0.9500 . ?
C039 C03X 1.386(5) . ?
C03A H03O 0.9500 . ?
C03A C04B 1.352(6) . ?
O03B C04H 1.213(6) . ?
O03C C043 1.212(6) . ?
C03D H03Q 0.9500 . ?
C03D C03Q 1.374(5) . ?
C03D C03T 1.420(6) . ?
C03E H03G 0.9500 . ?
C03E C03P 1.357(7) . ?
C03E C03W 1.340(7) . ?
C03F H03Y 0.9500 . ?
C03F C03G 1.379(6) . ?
C03F C041 1.401(7) . ?
C03G C03Y 1.466(6) . ?
C03G C040 1.383(7) . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C03W 1.387(5) . ?
C03J H03J 0.9500 . ?
C03J C03K 1.375(5) . ?
C03J C03M 1.364(6) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C03Z 1.366(7) . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
C03N C049 1.385(6) . ?
C03O C042 1.422(7) . ?
C03O C046 1.388(7) . ?
C03O C04K 1.433(7) . ?
C03P H03P 0.9500 . ?
C03Q C04E 1.410(6) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03T C04B 1.342(6) . ?
C03U H03U 0.9500 . ?
C03V H03V 0.9500 . ?
C03W H03W 0.9500 . ?
C03X H03X 0.9500 . ?
C03Y H03 0.9500 . ?
C03Y C044 1.335(6) . ?
C03Z H03Z 0.9500 . ?
C03Z C045 1.347(8) . ?
C040 H040 0.9500 . ?
C040 C047 1.353(7) . ?
C041 H041 0.9500 . ?
C041 C04A 1.365(7) . ?
C042 H042 0.9500 . ?
C042 C04D 1.372(8) . ?
C043 H043 0.9500 . ?
C043 C044 1.441(6) . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C045 C049 1.393(6) . ?
C046 H046 0.9500 . ?
C046 C04J 1.309(9) . ?
C047 H047 0.9500 . ?
C047 C04A 1.394(8) . ?
O048 C04O 1.224(9) . ?
C049 H049 0.9500 . ?
C04A H04A 0.9500 . ?
C04B H04B 0.9500 . ?
C04D H04D 0.9500 . ?
C04D C04G 1.345(8) . ?
C04E H04E 0.9500 . ?
C04E C04F 1.346(6) . ?
C04F H04F 0.9500 . ?
C04F C04H 1.438(6) . ?
C04G H04G 0.9500 . ?
C04G C04J 1.313(9) . ?
C04H H04H 0.9500 . ?
C04I H04I 0.9500 . ?
C04I C04K 1.368(7) . ?
C04I C04O 1.445(10) . ?
C04J H04J 0.9500 . ?
C04K H04K 0.9500 . ?
C04O H04O 0.9500 . ?
C1 H1A 0.9500 . ?
C1 C4 1.438(11) . ?
C1 C5 1.302(11) . ?
C4 C9 1.3900 . ?
C4 C2 1.3900 . ?
C9 H9A 0.9500 . ?
C9 C11 1.3900 . ?
C11 H11A 0.9500 . ?
C11 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C8 1.3900 . ?
C8 H8A 0.9500 . ?
C8 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C7 1.485(12) . ?
O6 C7 1.393(10) . ?
C7 H7A 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
O008 P001 O00G 103.84(9) . . ?
O008 P001 C01O 102.61(10) . . ?
O00G P001 C01O 102.50(10) . . ?
O00J P001 O008 115.27(10) . . ?
O00J P001 O00G 114.60(10) . . ?
O00J P001 C01O 116.24(12) . . ?
O009 P002 C01Q 101.06(10) . . ?
O00H P002 O009 103.52(9) . . ?
O00H P002 C01Q 103.67(11) . . ?
O00K P002 O009 114.19(10) . . ?
O00K P002 O00H 114.81(11) . . ?
O00K P002 C01Q 117.66(12) . . ?
O00D P003 C01U 100.44(10) . . ?
O00F P003 O00D 104.22(9) . . ?
O00F P003 C01U 103.38(11) . . ?
O00M P003 O00D 114.32(11) . . ?
O00M P003 O00F 115.23(10) . . ?
O00M P003 C01U 117.30(12) . . ?
O007 P004 O00A 103.98(9) . . ?
O007 P004 C01W 102.49(11) . . ?
O00A P004 C01W 101.48(10) . . ?
O00L P004 O007 115.39(10) . . ?
O00L P004 O00A 114.34(11) . . ?
O00L P004 C01W 117.22(13) . . ?
O00C P005 C027 101.83(11) . . ?
O00I P005 O00C 104.22(10) . . ?
O00I P005 C027 101.78(12) . . ?
O00N P005 O00C 115.03(11) . . ?
O00N P005 O00I 115.08(11) . . ?
O00N P005 C027 116.95(15) . . ?
O00B P006 O00E 103.78(10) . . ?
O00B P006 C01Z 102.20(11) . . ?
O00E P006 C01Z 103.84(11) . . ?
O00O P006 O00B 114.54(11) . . ?
O00O P006 O00E 114.65(12) . . ?
O00O P006 C01Z 116.18(13) . . ?
C00Q O007 P004 121.21(15) . . ?
C00V O008 P001 122.34(14) . . ?
C00P O009 P002 123.07(14) . . ?
C014 O00A P004 123.53(15) . . ?
C00X O00B P006 122.81(15) . . ?
C00Y O00C P005 122.43(15) . . ?
C00U O00D P003 123.84(15) . . ?
C01S O00E P006 119.09(16) . . ?
C017 O00F P003 120.19(15) . . ?
C011 O00G P001 119.69(14) . . ?
C01L O00H P002 119.15(15) . . ?
C01J O00I P005 122.35(15) . . ?
C010 C00P O009 118.4(2) . . ?
C01H C00P O009 116.0(2) . . ?
C01H C00P C010 125.3(2) . . ?
C015 C00Q O007 118.5(2) . . ?
C01M C00Q O007 116.0(2) . . ?
C01M C00Q C015 125.3(2) . . ?
C00V C00R C010 117.4(2) . . ?
C00V C00R C012 119.1(2) . . ?
C010 C00R C012 123.5(2) . . ?
C00T C00S C01F 122.9(2) . . ?
C00X C00S C00T 117.3(2) . . ?
C00X C00S C01F 119.6(2) . . ?
C00S C00T C012 123.4(2) . . ?
C011 C00T C00S 117.1(2) . . ?
C011 C00T C012 119.5(2) . . ?
C016 C00U O00D 118.5(2) . . ?
C01E C00U O00D 116.2(2) . . ?
C01E C00U C016 125.0(2) . . ?
C00R C00V O008 118.4(2) . . ?
C01A C00V O008 116.5(2) . . ?
C01A C00V C00R 125.0(2) . . ?
C019 C00W C01C 122.7(2) . . ?
C01L C00W C019 117.3(2) . . ?
C01L C00W C01C 119.9(2) . . ?
C00S C00X O00B 118.8(2) . . ?
C018 C00X O00B 115.8(2) . . ?
C018 C00X C00S 125.1(2) . . ?
C013 C00Y O00C 118.1(2) . . ?
C01P C00Y O00C 116.6(2) . . ?
C01P C00Y C013 125.1(2) . . ?
C014 C00Z C01N 120.1(2) . . ?
C014 C00Z C01R 117.0(2) . . ?
C01R C00Z C01N 122.8(2) . . ?
C00P C010 C00R 117.1(2) . . ?
C00P C010 C01C 119.3(2) . . ?
C00R C010 C01C 123.5(2) . . ?
C00T C011 O00G 118.1(2) . . ?
C01G C011 O00G 116.4(2) . . ?
C01G C011 C00T 125.3(2) . . ?
C00R C012 C00T 112.83(18) . . ?
C00R C012 H01A 109.0 . . ?
C00R C012 H01B 109.0 . . ?
C00T C012 H01A 109.0 . . ?
C00T C012 H01B 109.0 . . ?
H01A C012 H01B 107.8 . . ?
C00Y C013 C016 117.5(2) . . ?
C00Y C013 C01D 119.5(2) . . ?
C016 C013 C01D 122.9(2) . . ?
C00Z C014 O00A 118.2(2) . . ?
C01I C014 O00A 116.3(2) . . ?
C01I C014 C00Z 125.2(2) . . ?
C00Q C015 C01B 117.2(2) . . ?
C00Q C015 C01N 119.4(2) . . ?
C01B C015 C01N 123.2(2) . . ?
C00U C016 C013 117.2(2) . . ?
C00U C016 C01V 119.4(2) . . ?
C013 C016 C01V 123.3(2) . . ?
C01B C017 O00F 118.5(2) . . ?
C01B C017 C01K 125.5(2) . . ?
C01K C017 O00F 115.9(2) . . ?
C00X C018 C01G 117.5(2) . . ?
C00X C018 C026 121.0(2) . . ?
C01G C018 C026 121.5(2) . . ?
C00W C019 C01F 123.2(2) . . ?
C01S C019 C00W 117.1(2) . . ?
C01S C019 C01F 119.6(2) . . ?
C00V C01A C01H 117.4(2) . . ?
C00V C01A C023 121.7(2) . . ?
C01H C01A C023 121.0(2) . . ?
C015 C01B C01V 122.7(2) . . ?
C017 C01B C015 117.1(2) . . ?
C017 C01B C01V 120.0(2) . . ?
C00W C01C H01C 108.4 . . ?
C00W C01C H01D 108.4 . . ?
C010 C01C C00W 115.68(18) . . ?
C010 C01C H01C 108.4 . . ?
C010 C01C H01D 108.4 . . ?
H01C C01C H01D 107.4 . . ?
C013 C01D H01G 109.0 . . ?
C013 C01D H01H 109.0 . . ?
H01G C01D H01H 107.8 . . ?
C01R C01D C013 112.87(19) . . ?
C01R C01D H01G 109.0 . . ?
C01R C01D H01H 109.0 . . ?
C00U C01E C01P 117.6(2) . . ?
C00U C01E C024 120.7(2) . . ?
C01P C01E C024 121.6(2) . . ?
C00S C01F H01E 108.1 . . ?
C00S C01F H01F 108.1 . . ?
C019 C01F C00S 116.97(19) . . ?
C019 C01F H01E 108.1 . . ?
C019 C01F H01F 108.1 . . ?
H01E C01F H01F 107.3 . . ?
C011 C01G C018 117.4(2) . . ?
C011 C01G C020 121.8(2) . . ?
C018 C01G C020 120.8(2) . . ?
C00P C01H C01A 117.5(2) . . ?
C00P C01H C021 121.4(2) . . ?
C01A C01H C021 121.1(2) . . ?
C014 C01I C01T 117.6(2) . . ?
C014 C01I C01Y 120.6(2) . . ?
C01T C01I C01Y 121.8(2) . . ?
C01R C01J O00I 117.9(2) . . ?
C01T C01J O00I 116.7(2) . . ?
C01T C01J C01R 125.2(2) . . ?
C017 C01K C01M 117.1(2) . . ?
C017 C01K C029 121.0(2) . . ?
C01M C01K C029 121.9(2) . . ?
C00W C01L O00H 118.6(2) . . ?
C028 C01L O00H 115.9(2) . . ?
C028 C01L C00W 125.4(2) . . ?
C00Q C01M C01K 117.8(2) . . ?
C00Q C01M C02A 121.0(2) . . ?
C01K C01M C02A 121.2(2) . . ?
C00Z C01N C015 115.63(18) . . ?
C00Z C01N H01I 108.4 . . ?
C00Z C01N H01J 108.4 . . ?
C015 C01N H01I 108.4 . . ?
C015 C01N H01J 108.4 . . ?
H01I C01N H01J 107.4 . . ?
C025 C01O P001 117.7(2) . . ?
C025 C01O C02C 119.9(2) . . ?
C02C C01O P001 122.4(2) . . ?
C00Y C01P C01E 117.4(2) . . ?
C00Y C01P C02B 121.5(2) . . ?
C01E C01P C02B 121.1(2) . . ?
C01X C01Q P002 122.0(2) . . ?
C01X C01Q C02G 119.2(2) . . ?
C02G C01Q P002 118.5(2) . . ?
C00Z C01R C01D 123.1(2) . . ?
C01J C01R C00Z 117.2(2) . . ?
C01J C01R C01D 119.6(2) . . ?
C019 C01S O00E 118.8(2) . . ?
C02D C01S O00E 116.1(2) . . ?
C02D C01S C019 125.1(2) . . ?
C01I C01T C02J 121.2(2) . . ?
C01J C01T C01I 117.6(2) . . ?
C01J C01T C02J 121.2(2) . . ?
C02K C01U P003 122.3(2) . . ?
C02K C01U C02R 119.4(3) . . ?
C02R C01U P003 118.2(2) . . ?
C016 C01V H01K 108.4 . . ?
C016 C01V H01L 108.4 . . ?
C01B C01V C016 115.40(18) . . ?
C01B C01V H01K 108.4 . . ?
C01B C01V H01L 108.4 . . ?
H01K C01V H01L 107.5 . . ?
C02N C01W P004 122.1(2) . . ?
C02N C01W C031 118.8(3) . . ?
C031 C01W P004 119.1(3) . . ?
C01Q C01X H01X 120.1 . . ?
C02F C01X C01Q 119.8(3) . . ?
C02F C01X H01X 120.1 . . ?
C01I C01Y H01M 109.5 . . ?
C01I C01Y H01N 109.5 . . ?
C01I C01Y H01O 109.5 . . ?
H01M C01Y H01N 109.5 . . ?
H01M C01Y H01O 109.5 . . ?
H01N C01Y H01O 109.5 . . ?
C02Z C01Z P006 117.9(2) . . ?
C02Z C01Z C039 119.1(3) . . ?
C039 C01Z P006 122.9(2) . . ?
C01G C020 H02A 109.5 . . ?
C01G C020 H02B 109.5 . . ?
C01G C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01H C021 H02D 109.5 . . ?
C01H C021 H02E 109.5 . . ?
C01H C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01A C023 H02G 109.5 . . ?
C01A C023 H02H 109.5 . . ?
C01A C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C01E C024 H02T 109.5 . . ?
C01E C024 H02U 109.5 . . ?
C01E C024 H02W 109.5 . . ?
H02T C024 H02U 109.5 . . ?
H02T C024 H02W 109.5 . . ?
H02U C024 H02W 109.5 . . ?
C01O C025 H025 120.1 . . ?
C01O C025 C02M 119.9(3) . . ?
C02M C025 H025 120.1 . . ?
C018 C026 H02J 109.5 . . ?
C018 C026 H02K 109.5 . . ?
C018 C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
C037 C027 P005 122.6(3) . . ?
C037 C027 C03I 119.0(3) . . ?
C03I C027 P005 118.4(3) . . ?
C01L C028 C02D 117.3(2) . . ?
C01L C028 C032 121.0(2) . . ?
C02D C028 C032 121.7(2) . . ?
C01K C029 H02X 109.5 . . ?
C01K C029 H02Y 109.5 . . ?
C01K C029 H 109.5 . . ?
H02X C029 H02Y 109.5 . . ?
H02X C029 H 109.5 . . ?
H02Y C029 H 109.5 . . ?
C01M C02A H02 109.5 . . ?
C01M C02A HA 109.5 . . ?
C01M C02A HB 109.5 . . ?
H02 C02A HA 109.5 . . ?
H02 C02A HB 109.5 . . ?
HA C02A HB 109.5 . . ?
C01P C02B H1 109.5 . . ?
C01P C02B HC 109.5 . . ?
C01P C02B HD 109.5 . . ?
H1 C02B HC 109.5 . . ?
H1 C02B HD 109.5 . . ?
HC C02B HD 109.5 . . ?
C01O C02C H02M 120.2 . . ?
C01O C02C C02V 119.5(3) . . ?
C02V C02C H02M 120.2 . . ?
C01S C02D C028 118.0(2) . . ?
C01S C02D C034 120.3(3) . . ?
C028 C02D C034 121.7(3) . . ?
C02F C02E H02N 119.9 . . ?
C02F C02E C02L 120.2(3) . . ?
C02L C02E H02N 119.9 . . ?
C01X C02F H02O 119.7 . . ?
C02E C02F C01X 120.7(3) . . ?
C02E C02F H02O 119.7 . . ?
C01Q C02G H02P 120.0 . . ?
C02L C02G C01Q 120.0(3) . . ?
C02L C02G H02P 120.0 . . ?
C02U C02H H2 119.9 . . ?
C02Y C02H H2 119.9 . . ?
C02Y C02H C02U 120.2(3) . . ?
C02P C02I C02X 122.3(3) . . ?
C035 C02I C02P 117.4(4) . . ?
C035 C02I C02X 120.3(3) . . ?
C01T C02J H3 109.5 . . ?
C01T C02J HE 109.5 . . ?
C01T C02J HF 109.5 . . ?
H3 C02J HE 109.5 . . ?
H3 C02J HF 109.5 . . ?
HE C02J HF 109.5 . . ?
C01U C02K H4 120.1 . . ?
C01U C02K C02Y 119.8(3) . . ?
C02Y C02K H4 120.1 . . ?
C02E C02L C02G 120.1(3) . . ?
C02E C02L H02Q 120.0 . . ?
C02G C02L H02Q 120.0 . . ?
C025 C02M H02R 120.0 . . ?
C02O C02M C025 119.9(3) . . ?
C02O C02M H02R 120.0 . . ?
C01W C02N H5 120.0 . . ?
C01W C02N C03H 120.1(3) . . ?
C03H C02N H5 120.0 . . ?
C02M C02O H02S 119.7 . . ?
C02V C02O C02M 120.5(3) . . ?
C02V C02O H02S 119.7 . . ?
C02I C02P H9 119.9 . . ?
C03M C02P C02I 120.2(4) . . ?
C03M C02P H9 119.9 . . ?
C02S C02Q H12 115.9 . . ?
C02S C02Q C036 128.2(3) . . ?
C036 C02Q H12 115.9 . . ?
C01U C02R H6 120.0 . . ?
C02U C02R C01U 119.9(3) . . ?
C02U C02R H6 120.0 . . ?
C02Q C02S H13 119.2 . . ?
C02Q C02S C03V 121.5(3) . . ?
C03V C02S H13 119.2 . . ?
C02X C02T H10 119.3 . . ?
C02X C02T C03S 121.3(3) . . ?
C03S C02T H10 119.3 . . ?
C02H C02U C02R 120.1(3) . . ?
C02H C02U H7 120.0 . . ?
C02R C02U H7 120.0 . . ?
C02C C02V H02V 119.8 . . ?
C02O C02V C02C 120.3(3) . . ?
C02O C02V H02V 119.8 . . ?
C02I C02X H11 115.7 . . ?
C02T C02X C02I 128.6(3) . . ?
C02T C02X H11 115.7 . . ?
C02H C02Y C02K 120.6(3) . . ?
C02H C02Y H8 119.7 . . ?
C02K C02Y H8 119.7 . . ?
C01Z C02Z H02Z 120.1 . . ?
C01Z C02Z C03R 119.8(4) . . ?
C03R C02Z H02Z 120.1 . . ?
C03A C030 H030 121.7 . . ?
C03A C030 C03Q 116.6(4) . . ?
C03Q C030 H030 121.7 . . ?
C01W C031 H031 120.1 . . ?
C03U C031 C01W 119.8(4) . . ?
C03U C031 H031 120.1 . . ?
C028 C032 H03A 109.5 . . ?
C028 C032 H03B 109.5 . . ?
C028 C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
C03R C033 H033 119.8 . . ?
C03R C033 C03X 120.5(3) . . ?
C03X C033 H033 119.8 . . ?
C02D C034 H03D 109.5 . . ?
C02D C034 H03E 109.5 . . ?
C02D C034 H03F 109.5 . . ?
H03D C034 H03E 109.5 . . ?
H03D C034 H03F 109.5 . . ?
H03E C034 H03F 109.5 . . ?
C02I C035 H035 119.4 . . ?
C03K C035 C02I 121.2(3) . . ?
C03K C035 H035 119.4 . . ?
C03L C036 C02Q 122.7(4) . . ?
C03L C036 C03N 118.0(4) . . ?
C03N C036 C02Q 119.3(3) . . ?
C027 C037 H037 120.1 . . ?
C027 C037 C03P 119.7(4) . . ?
C03P C037 H037 120.1 . . ?
C03H C038 H038 119.8 . . ?
C03U C038 H038 119.8 . . ?
C03U C038 C03H 120.4(3) . . ?
C01Z C039 H039 120.2 . . ?
C01Z C039 C03X 119.6(4) . . ?
C03X C039 H039 120.2 . . ?
C030 C03A H03O 117.0 . . ?
C030 C03A C04B 126.0(4) . . ?
C04B C03A H03O 117.0 . . ?
C03Q C03D H03Q 119.4 . . ?
C03Q C03D C03T 121.1(4) . . ?
C03T C03D H03Q 119.4 . . ?
C03P C03E H03G 119.9 . . ?
C03W C03E H03G 119.9 . . ?
C03W C03E C03P 120.2(4) . . ?
C03G C03F H03Y 119.9 . . ?
C03G C03F C041 120.2(5) . . ?
C041 C03F H03Y 119.9 . . ?
C03F C03G C03Y 121.7(5) . . ?
C03F C03G C040 118.6(4) . . ?
C040 C03G C03Y 119.6(4) . . ?
C02N C03H H03H 120.0 . . ?
C038 C03H C02N 120.0(4) . . ?
C038 C03H H03H 120.0 . . ?
C027 C03I H03I 120.1 . . ?
C027 C03I C03W 119.7(4) . . ?
C03W C03I H03I 120.1 . . ?
C03K C03J H03J 120.0 . . ?
C03M C03J H03J 120.0 . . ?
C03M C03J C03K 119.9(4) . . ?
C035 C03K C03J 120.2(4) . . ?
C035 C03K H03K 119.9 . . ?
C03J C03K H03K 119.9 . . ?
C036 C03L H03L 119.5 . . ?
C03Z C03L C036 120.9(5) . . ?
C03Z C03L H03L 119.5 . . ?
C02P C03M H03M 119.5 . . ?
C03J C03M C02P 121.0(4) . . ?
C03J C03M H03M 119.5 . . ?
C036 C03N H03N 119.7 . . ?
C049 C03N C036 120.6(4) . . ?
C049 C03N H03N 119.7 . . ?
C042 C03O C04K 121.3(5) . . ?
C046 C03O C042 117.5(5) . . ?
C046 C03O C04K 121.2(5) . . ?
C037 C03P H03P 119.8 . . ?
C03E C03P C037 120.4(4) . . ?
C03E C03P H03P 119.8 . . ?
C03D C03Q C030 117.9(4) . . ?
C03D C03Q C04E 120.6(4) . . ?
C04E C03Q C030 121.4(4) . . ?
C02Z C03R H03R 119.8 . . ?
C033 C03R C02Z 120.3(4) . . ?
C033 C03R H03R 119.8 . . ?
O022 C03S C02T 127.1(4) . . ?
O022 C03S H03S 116.4 . . ?
C02T C03S H03S 116.4 . . ?
C03D C03T H03T 120.1 . . ?
C04B C03T C03D 119.8(5) . . ?
C04B C03T H03T 120.1 . . ?
C031 C03U H03U 119.6 . . ?
C038 C03U C031 120.9(4) . . ?
C038 C03U H03U 119.6 . . ?
C02S C03V H03V 117.6 . . ?
O02W C03V C02S 124.9(4) . . ?
O02W C03V H03V 117.6 . . ?
C03E C03W C03I 120.9(5) . . ?
C03E C03W H03W 119.6 . . ?
C03I C03W H03W 119.6 . . ?
C033 C03X C039 120.7(4) . . ?
C033 C03X H03X 119.7 . . ?
C039 C03X H03X 119.7 . . ?
C03G C03Y H03 115.2 . . ?
C044 C03Y C03G 129.7(5) . . ?
C044 C03Y H03 115.2 . . ?
C03L C03Z H03Z 119.7 . . ?
C045 C03Z C03L 120.5(4) . . ?
C045 C03Z H03Z 119.7 . . ?
C03G C040 H040 119.4 . . ?
C047 C040 C03G 121.2(5) . . ?
C047 C040 H040 119.4 . . ?
C03F C041 H041 119.9 . . ?
C04A C041 C03F 120.2(5) . . ?
C04A C041 H041 119.9 . . ?
C03O C042 H042 120.9 . . ?
C04D C042 C03O 118.1(4) . . ?
C04D C042 H042 120.9 . . ?
O03C C043 H043 117.4 . . ?
O03C C043 C044 125.3(6) . . ?
C044 C043 H043 117.4 . . ?
C03Y C044 C043 121.1(5) . . ?
C03Y C044 H044 119.5 . . ?
C043 C044 H044 119.5 . . ?
C03Z C045 H045 119.4 . . ?
C03Z C045 C049 121.1(5) . . ?
C049 C045 H045 119.4 . . ?
C03O C046 H046 119.8 . . ?
C04J C046 C03O 120.3(5) . . ?
C04J C046 H046 119.8 . . ?
C040 C047 H047 119.6 . . ?
C040 C047 C04A 120.7(6) . . ?
C04A C047 H047 119.6 . . ?
C03N C049 C045 118.7(5) . . ?
C03N C049 H049 120.6 . . ?
C045 C049 H049 120.6 . . ?
C041 C04A C047 119.0(5) . . ?
C041 C04A H04A 120.5 . . ?
C047 C04A H04A 120.5 . . ?
C03A C04B H04B 120.7 . . ?
C03T C04B C03A 118.5(4) . . ?
C03T C04B H04B 120.7 . . ?
C042 C04D H04D 119.7 . . ?
C04G C04D C042 120.5(6) . . ?
C04G C04D H04D 119.7 . . ?
C03Q C04E H04E 115.4 . . ?
C04F C04E C03Q 129.2(4) . . ?
C04F C04E H04E 115.4 . . ?
C04E C04F H04F 119.4 . . ?
C04E C04F C04H 121.3(4) . . ?
C04H C04F H04F 119.4 . . ?
C04D C04G H04G 119.8 . . ?
C04J C04G C04D 120.4(7) . . ?
C04J C04G H04G 119.8 . . ?
O03B C04H C04F 125.5(5) . . ?
O03B C04H H04H 117.3 . . ?
C04F C04H H04H 117.3 . . ?
C04K C04I H04I 118.6 . . ?
C04K C04I C04O 122.7(6) . . ?
C04O C04I H04I 118.6 . . ?
C046 C04J C04G 123.1(6) . . ?
C046 C04J H04J 118.4 . . ?
C04G C04J H04J 118.4 . . ?
C03O C04K H04K 115.4 . . ?
C04I C04K C03O 129.2(5) . . ?
C04I C04K H04K 115.4 . . ?
O048 C04O C04I 126.1(7) . . ?
O048 C04O H04O 116.9 . . ?
C04I C04O H04O 116.9 . . ?
C4 C1 H1A 121.0 . . ?
C5 C1 H1A 121.0 . . ?
C5 C1 C4 118.0(10) . . ?
C9 C4 C1 114.5(7) . . ?
C9 C4 C2 120.0 . . ?
C2 C4 C1 125.4(7) . . ?
C4 C9 H9A 120.0 . . ?
C11 C9 C4 120.0 . . ?
C11 C9 H9A 120.0 . . ?
C9 C11 H11A 120.0 . . ?
C9 C11 C14 120.0 . . ?
C14 C11 H11A 120.0 . . ?
C11 C14 H14 120.0 . . ?
C8 C14 C11 120.0 . . ?
C8 C14 H14 120.0 . . ?
C14 C8 H8A 120.0 . . ?
C14 C8 C2 120.0 . . ?
C2 C8 H8A 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C8 C2 C4 120.0 . . ?
C8 C2 H2A 120.0 . . ?
C1 C5 H5A 123.8 . . ?
C1 C5 C7 112.5(11) . . ?
C7 C5 H5A 123.8 . . ?
C5 C7 H7A 113.6 . . ?
O6 C7 C5 132.7(10) . . ?
O6 C7 H7A 113.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O008 C00V C00R 85.6(2) . . . . ?
P001 O008 C00V C01A -98.3(2) . . . . ?
P001 O00G C011 C00T -86.7(2) . . . . ?
P001 O00G C011 C01G 96.9(2) . . . . ?
P001 C01O C025 C02M -179.1(2) . . . . ?
P001 C01O C02C C02V 178.9(2) . . . . ?
P002 O009 C00P C010 -83.4(2) . . . . ?
P002 O009 C00P C01H 101.8(2) . . . . ?
P002 O00H C01L C00W 80.9(3) . . . . ?
P002 O00H C01L C028 -102.8(2) . . . . ?
P002 C01Q C01X C02F 173.0(2) . . . . ?
P002 C01Q C02G C02L -173.3(2) . . . . ?
P003 O00D C00U C016 82.9(3) . . . . ?
P003 O00D C00U C01E -103.0(2) . . . . ?
P003 O00F C017 C01B -82.1(2) . . . . ?
P003 O00F C017 C01K 101.8(2) . . . . ?
P003 C01U C02K C02Y -173.5(3) . . . . ?
P003 C01U C02R C02U 173.6(2) . . . . ?
P004 O007 C00Q C015 83.3(2) . . . . ?
P004 O007 C00Q C01M -101.6(2) . . . . ?
P004 O00A C014 C00Z -82.9(2) . . . . ?
P004 O00A C014 C01I 103.1(2) . . . . ?
P004 C01W C02N C03H 177.7(3) . . . . ?
P004 C01W C031 C03U -178.4(3) . . . . ?
P005 O00C C00Y C013 -86.0(3) . . . . ?
P005 O00C C00Y C01P 98.7(2) . . . . ?
P005 O00I C01J C01R 86.0(3) . . . . ?
P005 O00I C01J C01T -98.9(2) . . . . ?
P005 C027 C037 C03P 179.3(3) . . . . ?
P005 C027 C03I C03W -179.2(3) . . . . ?
P006 O00B C00X C00S 80.9(3) . . . . ?
P006 O00B C00X C018 -104.6(2) . . . . ?
P006 O00E C01S C019 -80.1(3) . . . . ?
P006 O00E C01S C02D 103.0(3) . . . . ?
P006 C01Z C02Z C03R 179.1(3) . . . . ?
P006 C01Z C039 C03X -178.9(3) . . . . ?
O007 P004 O00A C014 89.67(18) . . . . ?
O007 P004 C01W C02N 28.1(3) . . . . ?
O007 P004 C01W C031 -153.0(2) . . . . ?
O007 C00Q C015 C01B 174.17(19) . . . . ?
O007 C00Q C015 C01N -2.1(3) . . . . ?
O007 C00Q C01M C01K -173.6(2) . . . . ?
O007 C00Q C01M C02A 5.3(4) . . . . ?
O008 P001 O00G C011 89.50(17) . . . . ?
O008 P001 C01O C025 -130.2(2) . . . . ?
O008 P001 C01O C02C 50.8(2) . . . . ?
O008 C00V C01A C01H -172.6(2) . . . . ?
O008 C00V C01A C023 6.0(3) . . . . ?
O009 P002 O00H C01L -92.87(18) . . . . ?
O009 P002 C01Q C01X -74.8(2) . . . . ?
O009 P002 C01Q C02G 99.3(2) . . . . ?
O009 C00P C010 C00R -170.61(19) . . . . ?
O009 C00P C010 C01C 6.2(3) . . . . ?
O009 C00P C01H C01A 169.6(2) . . . . ?
O009 C00P C01H C021 -11.2(3) . . . . ?
O00A P004 O007 C00Q -91.04(18) . . . . ?
O00A P004 C01W C02N -79.3(3) . . . . ?
O00A P004 C01W C031 99.7(2) . . . . ?
O00A C014 C01I C01T 168.3(2) . . . . ?
O00A C014 C01I C01Y -12.0(3) . . . . ?
O00B P006 O00E C01S 94.51(19) . . . . ?
O00B P006 C01Z C02Z -103.4(3) . . . . ?
O00B P006 C01Z C039 75.0(3) . . . . ?
O00B C00X C018 C01G -169.3(2) . . . . ?
O00B C00X C018 C026 10.6(3) . . . . ?
O00C P005 O00I C01J -87.50(19) . . . . ?
O00C P005 C027 C037 -47.5(3) . . . . ?
O00C P005 C027 C03I 132.3(3) . . . . ?
O00C C00Y C013 C016 -170.85(19) . . . . ?
O00C C00Y C013 C01D 7.1(3) . . . . ?
O00C C00Y C01P C01E 172.5(2) . . . . ?
O00C C00Y C01P C02B -6.5(4) . . . . ?
O00D P003 O00F C017 90.76(18) . . . . ?
O00D P003 C01U C02K 80.7(2) . . . . ?
O00D P003 C01U C02R -94.7(2) . . . . ?
O00D C00U C016 C013 170.49(19) . . . . ?
O00D C00U C016 C01V -6.0(3) . . . . ?
O00D C00U C01E C01P -169.0(2) . . . . ?
O00D C00U C01E C024 10.6(3) . . . . ?
O00E P006 O00B C00X -93.82(19) . . . . ?
O00E P006 C01Z C02Z 148.9(3) . . . . ?
O00E P006 C01Z C039 -32.7(3) . . . . ?
O00E C01S C02D C028 176.6(3) . . . . ?
O00E C01S C02D C034 -3.2(4) . . . . ?
O00F P003 O00D C00U -90.65(19) . . . . ?
O00F P003 C01U C02K -26.8(3) . . . . ?
O00F P003 C01U C02R 157.8(2) . . . . ?
O00F C017 C01B C015 -174.49(19) . . . . ?
O00F C017 C01B C01V 1.1(3) . . . . ?
O00F C017 C01K C01M 175.3(2) . . . . ?
O00F C017 C01K C029 -3.1(4) . . . . ?
O00G P001 O008 C00V -89.00(18) . . . . ?
O00G P001 C01O C025 122.3(2) . . . . ?
O00G P001 C01O C02C -56.7(2) . . . . ?
O00G C011 C01G C018 174.8(2) . . . . ?
O00G C011 C01G C020 -3.7(3) . . . . ?
O00H P002 O009 C00P 93.15(18) . . . . ?
O00H P002 C01Q C01X 32.3(2) . . . . ?
O00H P002 C01Q C02G -153.7(2) . . . . ?
O00H C01L C028 C02D -177.4(3) . . . . ?
O00H C01L C028 C032 0.8(4) . . . . ?
O00I P005 O00C C00Y 87.41(19) . . . . ?
O00I P005 C027 C037 60.0(3) . . . . ?
O00I P005 C027 C03I -120.2(3) . . . . ?
O00I C01J C01R C00Z 171.0(2) . . . . ?
O00I C01J C01R C01D -6.7(3) . . . . ?
O00I C01J C01T C01I -173.1(2) . . . . ?
O00I C01J C01T C02J 5.1(4) . . . . ?
O00J P001 O008 C00V 37.2(2) . . . . ?
O00J P001 O00G C011 -37.1(2) . . . . ?
O00J P001 C01O C025 -3.5(3) . . . . ?
O00J P001 C01O C02C 177.5(2) . . . . ?
O00K P002 O009 C00P -32.4(2) . . . . ?
O00K P002 O00H C01L 32.3(2) . . . . ?
O00K P002 C01Q C01X 160.2(2) . . . . ?
O00K P002 C01Q C02G -25.7(3) . . . . ?
O00L P004 O007 C00Q 35.0(2) . . . . ?
O00L P004 O00A C014 -37.0(2) . . . . ?
O00L P004 C01W C02N 155.5(2) . . . . ?
O00L P004 C01W C031 -25.6(3) . . . . ?
O00M P003 O00D C00U 36.0(2) . . . . ?
O00M P003 O00F C017 -35.3(2) . . . . ?
O00M P003 C01U C02K -154.8(2) . . . . ?
O00M P003 C01U C02R 29.8(3) . . . . ?
O00N P005 O00C C00Y -39.5(2) . . . . ?
O00N P005 O00I C01J 39.4(2) . . . . ?
O00N P005 C027 C037 -173.7(2) . . . . ?
O00N P005 C027 C03I 6.0(3) . . . . ?
O00O P006 O00B C00X 31.9(2) . . . . ?
O00O P006 O00E C01S -31.2(2) . . . . ?
O00O P006 C01Z C02Z 22.1(3) . . . . ?
O00O P006 C01Z C039 -159.5(3) . . . . ?
C00P C010 C01C C00W 84.8(3) . . . . ?
C00Q C015 C01B C017 -0.6(3) . . . . ?
C00Q C015 C01B C01V -176.1(2) . . . . ?
C00Q C015 C01N C00Z -90.4(3) . . . . ?
C00R C00V C01A C01H 3.3(4) . . . . ?
C00R C00V C01A C023 -178.2(2) . . . . ?
C00R C010 C01C C00W -98.6(3) . . . . ?
C00S C00T C011 O00G -172.70(19) . . . . ?
C00S C00T C011 C01G 3.3(3) . . . . ?
C00S C00T C012 C00R -91.5(3) . . . . ?
C00S C00X C018 C01G 4.8(4) . . . . ?
C00S C00X C018 C026 -175.3(2) . . . . ?
C00T C00S C00X O00B 171.21(19) . . . . ?
C00T C00S C00X C018 -2.8(4) . . . . ?
C00T C00S C01F C019 99.2(3) . . . . ?
C00T C011 C01G C018 -1.3(4) . . . . ?
C00T C011 C01G C020 -179.8(2) . . . . ?
C00U C016 C01V C01B -85.6(3) . . . . ?
C00U C01E C01P C00Y -1.9(3) . . . . ?
C00U C01E C01P C02B 177.1(2) . . . . ?
C00V C00R C010 C00P 0.9(3) . . . . ?
C00V C00R C010 C01C -175.7(2) . . . . ?
C00V C00R C012 C00T -87.2(2) . . . . ?
C00V C01A C01H C00P 1.3(3) . . . . ?
C00V C01A C01H C021 -178.0(2) . . . . ?
C00W C019 C01F C00S -92.9(3) . . . . ?
C00W C019 C01S O00E -176.9(2) . . . . ?
C00W C019 C01S C02D -0.3(4) . . . . ?
C00W C01L C028 C02D -1.4(4) . . . . ?
C00W C01L C028 C032 176.8(3) . . . . ?
C00X C00S C00T C011 -1.3(3) . . . . ?
C00X C00S C00T C012 179.6(2) . . . . ?
C00X C00S C01F C019 -85.5(3) . . . . ?
C00X C018 C01G C011 -2.7(3) . . . . ?
C00X C018 C01G C020 175.9(2) . . . . ?
C00Y C013 C016 C00U -1.2(3) . . . . ?
C00Y C013 C016 C01V 175.1(2) . . . . ?
C00Y C013 C01D C01R 87.9(3) . . . . ?
C00Z C014 C01I C01T -5.2(4) . . . . ?
C00Z C014 C01I C01Y 174.5(2) . . . . ?
C010 C00P C01H C01A -4.8(4) . . . . ?
C010 C00P C01H C021 174.4(2) . . . . ?
C010 C00R C00V O008 171.34(19) . . . . ?
C010 C00R C00V C01A -4.4(3) . . . . ?
C010 C00R C012 C00T 94.5(3) . . . . ?
C011 C00T C012 C00R 89.4(3) . . . . ?
C012 C00R C00V O008 -7.1(3) . . . . ?
C012 C00R C00V C01A 177.1(2) . . . . ?
C012 C00R C010 C00P 179.3(2) . . . . ?
C012 C00R C010 C01C 2.7(3) . . . . ?
C012 C00T C011 O00G 6.4(3) . . . . ?
C012 C00T C011 C01G -177.6(2) . . . . ?
C013 C00Y C01P C01E -2.3(4) . . . . ?
C013 C00Y C01P C02B 178.7(2) . . . . ?
C013 C016 C01V C01B 98.1(3) . . . . ?
C013 C01D C01R C00Z 94.3(3) . . . . ?
C013 C01D C01R C01J -88.2(3) . . . . ?
C014 C00Z C01N C015 85.9(3) . . . . ?
C014 C00Z C01R C01D 178.9(2) . . . . ?
C014 C00Z C01R C01J 1.3(3) . . . . ?
C014 C01I C01T C01J 2.7(3) . . . . ?
C014 C01I C01T C02J -175.5(2) . . . . ?
C015 C00Q C01M C01K 1.2(4) . . . . ?
C015 C00Q C01M C02A -179.9(2) . . . . ?
C015 C01B C01V C016 -93.0(3) . . . . ?
C016 C00U C01E C01P 4.7(4) . . . . ?
C016 C00U C01E C024 -175.7(2) . . . . ?
C016 C013 C01D C01R -94.3(3) . . . . ?
C017 C01B C01V C016 91.6(3) . . . . ?
C017 C01K C01M C00Q -0.7(4) . . . . ?
C017 C01K C01M C02A -179.6(2) . . . . ?
C019 C00W C01C C010 91.7(3) . . . . ?
C019 C00W C01L O00H 176.9(2) . . . . ?
C019 C00W C01L C028 1.0(4) . . . . ?
C019 C01S C02D C028 -0.1(5) . . . . ?
C019 C01S C02D C034 -179.9(3) . . . . ?
C01B C015 C01N C00Z 93.6(3) . . . . ?
C01B C017 C01K C01M -0.5(4) . . . . ?
C01B C017 C01K C029 -178.9(2) . . . . ?
C01C C00W C019 C01F 0.4(3) . . . . ?
C01C C00W C019 C01S 175.6(2) . . . . ?
C01C C00W C01L O00H 1.0(3) . . . . ?
C01C C00W C01L C028 -174.8(3) . . . . ?
C01D C013 C016 C00U -179.1(2) . . . . ?
C01D C013 C016 C01V -2.7(3) . . . . ?
C01E C00U C016 C013 -3.0(4) . . . . ?
C01E C00U C016 C01V -179.6(2) . . . . ?
C01F C00S C00T C011 174.1(2) . . . . ?
C01F C00S C00T C012 -5.0(3) . . . . ?
C01F C00S C00X O00B -4.3(3) . . . . ?
C01F C00S C00X C018 -178.3(2) . . . . ?
C01F C019 C01S O00E -1.5(4) . . . . ?
C01F C019 C01S C02D 175.1(3) . . . . ?
C01H C00P C010 C00R 3.7(3) . . . . ?
C01H C00P C010 C01C -179.5(2) . . . . ?
C01K C017 C01B C015 1.2(4) . . . . ?
C01K C017 C01B C01V 176.8(2) . . . . ?
C01L C00W C019 C01F -175.4(2) . . . . ?
C01L C00W C019 C01S -0.2(3) . . . . ?
C01L C00W C01C C010 -92.7(3) . . . . ?
C01L C028 C02D C01S 0.9(4) . . . . ?
C01L C028 C02D C034 -179.3(3) . . . . ?
C01M C00Q C015 C01B -0.5(4) . . . . ?
C01M C00Q C015 C01N -176.8(2) . . . . ?
C01N C00Z C014 O00A 6.2(3) . . . . ?
C01N C00Z C014 C01I 179.6(2) . . . . ?
C01N C00Z C01R C01D 2.5(3) . . . . ?
C01N C00Z C01R C01J -175.1(2) . . . . ?
C01N C015 C01B C017 175.5(2) . . . . ?
C01N C015 C01B C01V 0.0(3) . . . . ?
C01O P001 O008 C00V 164.53(18) . . . . ?
C01O P001 O00G C011 -163.95(17) . . . . ?
C01O C025 C02M C02O -0.1(5) . . . . ?
C01O C02C C02V C02O 0.4(5) . . . . ?
C01P C00Y C013 C016 4.0(4) . . . . ?
C01P C00Y C013 C01D -178.1(2) . . . . ?
C01Q P002 O009 C00P -159.71(18) . . . . ?
C01Q P002 O00H C01L 161.97(18) . . . . ?
C01Q C01X C02F C02E 0.0(5) . . . . ?
C01Q C02G C02L C02E 0.0(5) . . . . ?
C01R C00Z C014 O00A -170.25(19) . . . . ?
C01R C00Z C014 C01I 3.2(4) . . . . ?
C01R C00Z C01N C015 -97.9(3) . . . . ?
C01R C01J C01T C01I 1.7(4) . . . . ?
C01R C01J C01T C02J 179.8(2) . . . . ?
C01S C019 C01F C00S 92.0(3) . . . . ?
C01T C01J C01R C00Z -3.7(4) . . . . ?
C01T C01J C01R C01D 178.6(2) . . . . ?
C01U P003 O00D C00U 162.52(19) . . . . ?
C01U P003 O00F C017 -164.62(18) . . . . ?
C01U C02K C02Y C02H -0.6(5) . . . . ?
C01U C02R C02U C02H 0.7(5) . . . . ?
C01W P004 O007 C00Q 163.59(18) . . . . ?
C01W P004 O00A C014 -164.19(19) . . . . ?
C01W C02N C03H C038 1.0(6) . . . . ?
C01W C031 C03U C038 0.3(6) . . . . ?
C01X C01Q C02G C02L 1.0(4) . . . . ?
C01Y C01I C01T C01J -177.1(2) . . . . ?
C01Y C01I C01T C02J 4.8(4) . . . . ?
C01Z P006 O00B C00X 158.42(19) . . . . ?
C01Z P006 O00E C01S -158.96(19) . . . . ?
C01Z C02Z C03R C033 -0.3(7) . . . . ?
C01Z C039 C03X C033 -0.1(6) . . . . ?
C023 C01A C01H C00P -177.3(2) . . . . ?
C023 C01A C01H C021 3.5(4) . . . . ?
C024 C01E C01P C00Y 178.5(2) . . . . ?
C024 C01E C01P C02B -2.5(4) . . . . ?
C025 C01O C02C C02V -0.1(4) . . . . ?
C025 C02M C02O C02V 0.4(5) . . . . ?
C026 C018 C01G C011 177.4(2) . . . . ?
C026 C018 C01G C020 -4.0(4) . . . . ?
C027 P005 O00C C00Y -167.0(2) . . . . ?
C027 P005 O00I C01J 166.9(2) . . . . ?
C027 C037 C03P C03E 0.0(6) . . . . ?
C027 C03I C03W C03E -0.3(6) . . . . ?
C029 C01K C01M C00Q 177.7(2) . . . . ?
C029 C01K C01M C02A -1.2(4) . . . . ?
C02C C01O C025 C02M 0.0(4) . . . . ?
C02F C02E C02L C02G -1.0(5) . . . . ?
C02G C01Q C01X C02F -1.0(4) . . . . ?
C02I C02P C03M C03J -1.4(6) . . . . ?
C02I C035 C03K C03J 0.6(6) . . . . ?
C02K C01U C02R C02U -1.9(5) . . . . ?
C02L C02E C02F C01X 1.0(5) . . . . ?
C02M C02O C02V C02C -0.6(5) . . . . ?
C02N C01W C031 C03U 0.6(5) . . . . ?
C02P C02I C02X C02T 6.1(6) . . . . ?
C02P C02I C035 C03K -1.5(5) . . . . ?
C02Q C02S C03V O02W 174.8(5) . . . . ?
C02Q C036 C03L C03Z -177.8(3) . . . . ?
C02Q C036 C03N C049 178.5(3) . . . . ?
C02R C01U C02K C02Y 1.9(5) . . . . ?
C02S C02Q C036 C03L 5.1(6) . . . . ?
C02S C02Q C036 C03N -174.2(4) . . . . ?
C02U C02H C02Y C02K -0.6(5) . . . . ?
C02X C02I C02P C03M -177.3(3) . . . . ?
C02X C02I C035 C03K 177.7(3) . . . . ?
C02X C02T C03S O022 179.7(5) . . . . ?
C02Y C02H C02U C02R 0.5(5) . . . . ?
C02Z C01Z C039 C03X -0.5(5) . . . . ?
C030 C03A C04B C03T 1.2(6) . . . . ?
C030 C03Q C04E C04F 3.7(8) . . . . ?
C031 C01W C02N C03H -1.2(5) . . . . ?
C032 C028 C02D C01S -177.3(3) . . . . ?
C032 C028 C02D C034 2.5(5) . . . . ?
C035 C02I C02P C03M 1.9(5) . . . . ?
C035 C02I C02X C02T -173.0(4) . . . . ?
C036 C02Q C02S C03V -178.9(4) . . . . ?
C036 C03L C03Z C045 -1.8(6) . . . . ?
C036 C03N C049 C045 0.4(6) . . . . ?
C037 C027 C03I C03W 0.6(5) . . . . ?
C039 C01Z C02Z C03R 0.7(5) . . . . ?
C03A C030 C03Q C03D 0.4(5) . . . . ?
C03A C030 C03Q C04E -176.1(4) . . . . ?
O03C C043 C044 C03Y -178.0(5) . . . . ?
C03D C03Q C04E C04F -172.7(5) . . . . ?
C03D C03T C04B C03A -3.2(6) . . . . ?
C03F C03G C03Y C044 11.9(6) . . . . ?
C03F C03G C040 C047 -2.2(6) . . . . ?
C03F C041 C04A C047 -0.7(7) . . . . ?
C03G C03F C041 C04A -0.5(7) . . . . ?
C03G C03Y C044 C043 175.2(4) . . . . ?
C03G C040 C047 C04A 1.0(7) . . . . ?
C03H C038 C03U C031 -0.5(7) . . . . ?
C03I C027 C037 C03P -0.4(5) . . . . ?
C03K C03J C03M C02P 0.4(6) . . . . ?
C03L C036 C03N C049 -0.8(5) . . . . ?
C03L C03Z C045 C049 1.4(7) . . . . ?
C03M C03J C03K C035 -0.1(6) . . . . ?
C03N C036 C03L C03Z 1.4(5) . . . . ?
C03O C042 C04D C04G 0.5(8) . . . . ?
C03O C046 C04J C04G -0.4(9) . . . . ?
C03P C03E C03W C03I -0.1(6) . . . . ?
C03Q C030 C03A C04B 0.2(6) . . . . ?
C03Q C03D C03T C04B 3.9(6) . . . . ?
C03Q C04E C04F C04H 176.0(5) . . . . ?
C03R C033 C03X C039 0.5(7) . . . . ?
C03S C02T C02X C02I 179.8(4) . . . . ?
C03T C03D C03Q C030 -2.4(6) . . . . ?
C03T C03D C03Q C04E 174.1(4) . . . . ?
C03U C038 C03H C02N -0.2(6) . . . . ?
C03W C03E C03P C037 0.3(6) . . . . ?
C03X C033 C03R C02Z -0.3(7) . . . . ?
C03Y C03G C040 C047 175.2(4) . . . . ?
C03Z C045 C049 C03N -0.7(7) . . . . ?
C040 C03G C03Y C044 -165.5(4) . . . . ?
C040 C047 C04A C041 0.5(7) . . . . ?
C041 C03F C03G C03Y -175.5(4) . . . . ?
C041 C03F C03G C040 1.9(6) . . . . ?
C042 C03O C046 C04J 0.1(7) . . . . ?
C042 C03O C04K C04I 172.7(5) . . . . ?
C042 C04D C04G C04J -0.8(9) . . . . ?
C046 C03O C042 C04D -0.1(6) . . . . ?
C046 C03O C04K C04I -4.0(8) . . . . ?
C04D C04G C04J C046 0.8(9) . . . . ?
C04E C04F C04H O03B -175.6(6) . . . . ?
C04K C03O C042 C04D -177.0(5) . . . . ?
C04K C03O C046 C04J 176.9(5) . . . . ?
C04K C04I C04O O048 179.9(8) . . . . ?
C04O C04I C04K C03O -178.3(6) . . . . ?
C1 C4 C9 C11 -175.7(5) . . . . ?
C1 C4 C2 C8 175.2(5) . . . . ?
C1 C5 C7 O6 -174.3(8) . . . . ?
C4 C1 C5 C7 179.2(6) . . . . ?
C4 C9 C11 C14 0.0 . . . . ?
C9 C4 C2 C8 0.0 . . . . ?
C9 C11 C14 C8 0.0 . . . . ?
C11 C14 C8 C2 0.0 . . . . ?
C14 C8 C2 C4 0.0 . . . . ?
C2 C4 C9 C11 0.0 . . . . ?
C5 C1 C4 C9 179.8(6) . . . . ?
C5 C1 C4 C2 4.4(9) . . . . ?

_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_1a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2251924'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C11 H14 O2'
_chemical_formula_sum            'C56 H53 O11 P3'
_chemical_formula_weight         994.89
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.4775(4)
_cell_length_b                   16.7701(8)
_cell_length_c                   17.2391(9)
_cell_angle_alpha                114.852(3)
_cell_angle_beta                 90.936(3)
_cell_angle_gamma                105.208(3)
_cell_volume                     2374.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      46.705
_cell_measurement_theta_min      2.483
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8247.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_min         1.316
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993134
_diffrn_source_voltage           69.69
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4689
_reflns_number_total             8729
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H01Y)=Sof(C01V)=Sof(H1)=Sof(C01X)=Sof(H3)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=1-FVAR(1)
 Sof(H01X)=Sof(C01O)=Sof(H01Z)=Sof(C01Q)=Sof(H01)=Sof(C01W)=Sof(H2)=Sof(C01Y)=
 Sof(H4)=FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(C4)=Sof(H4A)=Sof(C2)=Sof(H2A)=
 Sof(O2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(C8)=Sof(H8)=Sof(C3)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6A)=
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00T(H00C,H00D), C00Z(H00H,H00I), C01B(H5,H), C01G(H6,HA)
5.b Aromatic/amide H refined with riding coordinates:
 C018(H018), C019(H019), C01A(H01M), C01C(H01N), C01D(H01O), C01E(H01P),
 C11(H11), C10(H10), C4(H4A), C2(H2A), C5(H5A), C8(H8), C7(H7), C6(H6A),
 C01J(H01T), C01K(H01U), C01L(H01V), C01M(H01W), C01N(H01X), C01N(H01Y),
 C01O(H01Z), C01Q(H01), C01V(H1), C01W(H2), C01X(H3), C01Y(H4), C13(H13),
 C14(H14)
5.c Fitted hexagon refined as free rotating group:
 C01H(C11,C10,C9,C4,C2)
5.d Idealised Me refined as rotating group:
 C00W(H00E,H00F,H00G), C012(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C017(H01J,H01K,H01L), C01F(H01Q,H01R,H01S), C01I(H9,HB,HC),
 C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
;
_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 0.22348(10) 0.40010(8) 0.49470(6) 0.0402(3) Uani 1 1 d . . . . .
P002 P 0.29785(10) 0.73087(7) 0.94236(6) 0.0394(3) Uani 1 1 d . . . . .
P003 P 0.17994(11) 0.24020(7) 0.83885(6) 0.0382(3) Uani 1 1 d . . . . .
O004 O 0.3517(2) 0.49460(17) 0.53588(14) 0.0388(6) Uani 1 1 d . . . . .
O005 O 0.2636(2) 0.21320(17) 0.75727(14) 0.0402(6) Uani 1 1 d . . . . .
O006 O 0.2968(2) 0.32627(17) 0.91294(14) 0.0391(6) Uani 1 1 d . . . . .
O007 O 0.3816(2) 0.69085(17) 0.99136(14) 0.0392(6) Uani 1 1 d . . . . .
O008 O 0.4060(2) 0.74559(17) 0.87638(15) 0.0423(7) Uani 1 1 d . . . . .
O009 O 0.2989(2) 0.32879(17) 0.50214(14) 0.0429(7) Uani 1 1 d . . . . .
O00A O 0.1470(2) 0.67561(17) 0.90291(15) 0.0456(7) Uani 1 1 d . . . . .
O00B O 0.0380(2) 0.25364(18) 0.82441(16) 0.0474(7) Uani 1 1 d . . . . .
O00C O 0.0890(2) 0.40390(19) 0.53419(15) 0.0482(7) Uani 1 1 d . . . . .
O00D O -0.2115(3) 0.4284(2) 0.73495(17) 0.0537(8) Uani 1 1 d . . . . .
C00E C 0.4337(3) 0.6001(3) 0.7737(2) 0.0354(9) Uani 1 1 d . . . . .
C00F C 0.4122(3) 0.5448(3) 0.8951(2) 0.0341(9) Uani 1 1 d . . . . .
C00G C 0.4209(3) 0.5369(3) 0.6874(2) 0.0358(9) Uani 1 1 d . . . . .
C00H C 0.3596(4) 0.5552(3) 0.6243(2) 0.0382(9) Uani 1 1 d . . . . .
C00I C 0.3485(4) 0.5946(3) 0.9641(2) 0.0365(9) Uani 1 1 d . . . . .
C00J C 0.3083(4) 0.4177(2) 0.9264(2) 0.0338(9) Uani 1 1 d . . . . .
C00K C 0.2425(4) 0.4678(3) 0.9938(2) 0.0360(9) Uani 1 1 d . . . . .
C00L C 0.3908(3) 0.4515(3) 0.8749(2) 0.0351(9) Uani 1 1 d . . . . .
C00M C 0.3630(3) 0.3354(3) 0.7164(2) 0.0345(9) Uani 1 1 d . . . . .
C00N C 0.2616(4) 0.2504(3) 0.6969(2) 0.0374(9) Uani 1 1 d . . . . .
C00O C 0.3720(4) 0.3650(3) 0.6504(2) 0.0367(9) Uani 1 1 d . . . . .
C00P C 0.4595(4) 0.3897(3) 0.8036(2) 0.0365(9) Uani 1 1 d . . . . .
H00A H 0.5529 0.4282 0.7970 0.044 Uiso 1 1 calc R U . . .
H00B H 0.4846 0.3459 0.8219 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.1681(4) 0.1938(3) 0.6203(2) 0.0400(9) Uani 1 1 d . . . . .
C00R C 0.2624(4) 0.5595(3) 1.0131(2) 0.0348(9) Uani 1 1 d . . . . .
C00S C 0.3842(4) 0.6759(3) 0.7899(2) 0.0370(9) Uani 1 1 d . . . . .
C00T C 0.4804(4) 0.4541(2) 0.6601(2) 0.0372(9) Uani 1 1 d . . . . .
H00C H 0.5173 0.4432 0.6042 0.045 Uiso 1 1 calc R U . . .
H00D H 0.5659 0.4702 0.7032 0.045 Uiso 1 1 calc R U . . .
C00U C 0.3132(4) 0.6316(3) 0.6411(2) 0.0385(9) Uani 1 1 d . . . . .
C00V C 0.1792(4) 0.2219(3) 0.5539(2) 0.0405(10) Uani 1 1 d . . . . .
C00W C 0.1539(4) 0.4239(3) 1.0454(2) 0.0453(10) Uani 1 1 d . . . . .
H00E H 0.0979 0.3602 1.0067 0.068 Uiso 1 1 calc R U . . .
H00F H 0.0854 0.4585 1.0732 0.068 Uiso 1 1 calc R U . . .
H00G H 0.2211 0.4247 1.0897 0.068 Uiso 1 1 calc R U . . .
C00X C 0.2036(4) 0.3667(3) 0.3816(2) 0.0419(10) Uani 1 1 d . . . . .
C00Y C 0.3211(4) 0.8441(3) 1.0212(3) 0.0445(10) Uani 1 1 d . . . . .
C00Z C 0.5100(4) 0.5932(3) 0.8483(2) 0.0386(9) Uani 1 1 d . . . . .
H00H H 0.5642 0.6563 0.8915 0.046 Uiso 1 1 calc R U . . .
H00I H 0.5844 0.5605 0.8257 0.046 Uiso 1 1 calc R U . . .
C010 C 0.1782(4) 0.1504(3) 0.8684(2) 0.0414(10) Uani 1 1 d . . . . .
C011 C -0.1217(4) 0.3872(3) 0.7043(3) 0.0449(10) Uani 1 1 d . . . . .
C012 C 0.1963(4) 0.6191(3) 1.0856(2) 0.0455(10) Uani 1 1 d . . . . .
H01A H 0.2467 0.6305 1.1410 0.068 Uiso 1 1 calc R U . . .
H01B H 0.0910 0.5879 1.0800 0.068 Uiso 1 1 calc R U . . .
H01C H 0.2082 0.6778 1.0832 0.068 Uiso 1 1 calc R U . . .
C013 C 0.3232(4) 0.6944(3) 0.7270(2) 0.0411(10) Uani 1 1 d . . . . .
C014 C 0.2817(4) 0.3056(3) 0.5725(2) 0.0404(10) Uani 1 1 d . . . . .
C015 C 0.2734(4) 0.7789(3) 0.7511(3) 0.0520(11) Uani 1 1 d . . . . .
H01D H 0.2802 0.8109 0.8140 0.078 Uiso 1 1 calc R U . . .
H01E H 0.1709 0.7608 0.7245 0.078 Uiso 1 1 calc R U . . .
H01F H 0.3368 0.8200 0.7303 0.078 Uiso 1 1 calc R U . . .
C016 C 0.0603(4) 0.1039(3) 0.6090(2) 0.0513(11) Uani 1 1 d . . . . .
H01G H 0.1143 0.0597 0.6031 0.077 Uiso 1 1 calc R U . . .
H01H H -0.0117 0.0793 0.5570 0.077 Uiso 1 1 calc R U . . .
H01I H 0.0086 0.1146 0.6596 0.077 Uiso 1 1 calc R U . . .
C017 C 0.2531(4) 0.6452(3) 0.5670(2) 0.0521(11) Uani 1 1 d . . . . .
H01J H 0.2996 0.6169 0.5161 0.078 Uiso 1 1 calc R U . . .
H01K H 0.2749 0.7111 0.5836 0.078 Uiso 1 1 calc R U . . .
H01L H 0.1459 0.6162 0.5534 0.078 Uiso 1 1 calc R U . . .
C018 C 0.2616(4) 0.3010(3) 0.3251(3) 0.0563(12) Uani 1 1 d . . . . .
H018 H 0.3243 0.2769 0.3468 0.068 Uiso 1 1 calc R U . . .
C019 C 0.1157(4) 0.4035(3) 0.3492(2) 0.0522(11) Uani 1 1 d . . . . .
H019 H 0.0778 0.4501 0.3879 0.063 Uiso 1 1 calc R U . . .
C01A C 0.1380(5) 0.3055(3) 0.2056(3) 0.0598(13) Uani 1 1 d . . . . .
H01M H 0.1133 0.2832 0.1450 0.072 Uiso 1 1 calc R U . . .
C01B C -0.3313(4) 0.2559(3) 0.5965(3) 0.0568(12) Uani 1 1 d . . . . .
H5 H -0.3798 0.2484 0.6445 0.068 Uiso 1 1 calc R U . . .
H H -0.3675 0.3004 0.5845 0.068 Uiso 1 1 calc R U . . .
C01C C 0.0829(5) 0.3727(3) 0.2612(3) 0.0587(13) Uani 1 1 d . . . . .
H01N H 0.0226 0.3980 0.2393 0.070 Uiso 1 1 calc R U . . .
C01D C 0.1527(5) 0.0610(3) 0.8055(3) 0.0626(12) Uani 1 1 d . . . . .
H01O H 0.1437 0.0491 0.7464 0.075 Uiso 1 1 calc R U . . .
C01E C 0.1905(4) 0.1663(3) 0.9545(3) 0.0574(12) Uani 1 1 d . . . . .
H01P H 0.2084 0.2270 0.9990 0.069 Uiso 1 1 calc R U . . .
C01F C 0.0899(5) 0.1634(3) 0.4657(2) 0.0617(13) Uani 1 1 d . . . . .
H01Q H 0.1278 0.1112 0.4345 0.093 Uiso 1 1 calc R U . . .
H01R H 0.0974 0.2003 0.4336 0.093 Uiso 1 1 calc R U . . .
H01S H -0.0138 0.1406 0.4715 0.093 Uiso 1 1 calc R U . . .
C01G C -0.1644(4) 0.2963(3) 0.6260(3) 0.0556(12) Uani 1 1 d . . . . .
H6 H -0.1279 0.2523 0.6388 0.067 Uiso 1 1 calc R U . . .
HA H -0.1154 0.3038 0.5782 0.067 Uiso 1 1 calc R U . . .
C01H C -0.3777(5) 0.1649(3) 0.5177(3) 0.0611(13) Uani 1 1 d G . . . .
C11 C -0.2912(6) 0.1276(6) 0.4561(5) 0.106(7) Uani 0.360(6) 1 d G . P A 2
H11 H -0.1880 0.1570 0.4649 0.127 Uiso 0.360(6) 1 calc R U P A 2
C10 C -0.3557(12) 0.0471(8) 0.3815(5) 0.135(10) Uani 0.360(6) 1 d G . P A 2
H10 H -0.2966 0.0215 0.3393 0.162 Uiso 0.360(6) 1 calc R U P A 2
C9 C -0.5067(12) 0.0039(6) 0.3685(6) 0.061(6) Uani 0.360(6) 1 d G U P A 2
C4 C -0.5932(7) 0.0413(6) 0.4301(7) 0.116(7) Uani 0.360(6) 1 d G . P A 2
H4A H -0.6964 0.0118 0.4213 0.139 Uiso 0.360(6) 1 calc R U P A 2
C2 C -0.5287(5) 0.1218(6) 0.5047(5) 0.090(5) Uani 0.360(6) 1 d G . P A 2
H2A H -0.5878 0.1473 0.5469 0.108 Uiso 0.360(6) 1 calc R U P A 2
C5 C -0.3187(8) 0.0911(7) 0.5157(7) 0.088(3) Uani 0.640(6) 1 d . . P A 1
H5A H -0.2513 0.1043 0.5639 0.105 Uiso 0.640(6) 1 calc R U P A 1
C8 C -0.3548(11) 0.0052(7) 0.4490(9) 0.097(4) Uani 0.640(6) 1 d . . P A 1
H8 H -0.3200 -0.0418 0.4520 0.117 Uiso 0.640(6) 1 calc R U P A 1
C3 C -0.4369(17) -0.0094(7) 0.3828(7) 0.087(4) Uani 0.640(6) 1 d . . P A 1
C7 C -0.503(2) 0.0572(7) 0.3767(7) 0.142(6) Uani 0.640(6) 1 d . . P A 1
H7 H -0.5692 0.0431 0.3278 0.170 Uiso 0.640(6) 1 calc R U P A 1
C6 C -0.4610(12) 0.1429(6) 0.4475(5) 0.100(3) Uani 0.640(6) 1 d . . P A 1
H6A H -0.4970 0.1893 0.4441 0.120 Uiso 0.640(6) 1 calc R U P A 1
C01I C 0.0371(4) 0.4264(3) 0.7446(3) 0.0614(13) Uani 1 1 d . . . . .
H9 H 0.0996 0.4332 0.7017 0.092 Uiso 1 1 calc R U . . .
HB H 0.0636 0.3849 0.7648 0.092 Uiso 1 1 calc R U . . .
HC H 0.0519 0.4867 0.7936 0.092 Uiso 1 1 calc R U . . .
C01J C 0.2289(5) 0.2697(3) 0.2362(3) 0.0608(13) Uani 1 1 d . . . . .
H01T H 0.2686 0.2242 0.1972 0.073 Uiso 1 1 calc R U . . .
C01K C 0.1514(5) 0.0050(4) 0.9116(3) 0.0723(14) Uani 1 1 d . . . . .
H01U H 0.1417 -0.0445 0.9264 0.087 Uiso 1 1 calc R U . . .
C01L C 0.1400(5) -0.0117(3) 0.8264(3) 0.0724(14) Uani 1 1 d . . . . .
H01V H 0.1236 -0.0724 0.7821 0.087 Uiso 1 1 calc R U . . .
C01M C 0.1767(5) 0.0931(4) 0.9757(3) 0.0758(15) Uani 1 1 d . . . . .
H01W H 0.1848 0.1042 1.0345 0.091 Uiso 1 1 calc R U . . .
C01N C 0.3446(6) 1.0210(4) 1.1457(4) 0.0822(16) Uani 1 1 d . . . . .
H01X H 0.3578 1.0850 1.1776 0.099 Uiso 0.493(6) 1 calc R U P B 1
H01Y H 0.3658 1.0771 1.1969 0.099 Uiso 0.507(6) 1 calc R U P B 2
C01O C 0.220(2) 0.9660(13) 1.1022(10) 0.063(4) Uani 0.493(6) 1 d . . P B 1
H01Z H 0.1333 0.9851 1.1131 0.076 Uiso 0.493(6) 1 calc R U P B 1
C01Q C 0.2095(14) 0.8780(9) 1.0388(8) 0.054(3) Uani 0.493(6) 1 d . . P B 1
H01 H 0.1153 0.8401 1.0063 0.065 Uiso 0.493(6) 1 calc R U P B 1
C01V C 0.4279(9) 0.9228(6) 1.0199(5) 0.058(3) Uani 0.507(6) 1 d . . P B 2
H1 H 0.4925 0.9138 0.9775 0.070 Uiso 0.507(6) 1 calc R U P B 2
C01W C 0.4707(10) 0.9813(7) 1.1449(6) 0.063(3) Uani 0.493(6) 1 d . . P B 1
H2 H 0.5570 1.0150 1.1867 0.076 Uiso 0.493(6) 1 calc R U P B 1
C01X C 0.4368(11) 1.0112(6) 1.0799(6) 0.069(3) Uani 0.507(6) 1 d . . P B 2
H3 H 0.5021 1.0635 1.0773 0.083 Uiso 0.507(6) 1 calc R U P B 2
C01Y C 0.4554(9) 0.8942(6) 1.0812(6) 0.056(3) Uani 0.493(6) 1 d . . P B 1
H4 H 0.5333 0.8674 1.0769 0.067 Uiso 0.493(6) 1 calc R U P B 1
O1 O -0.4643(12) -0.0978(5) 0.3145(5) 0.115(3) Uani 0.640(6) 1 d . . P A 1
O2 O -0.5618(15) -0.0841(12) 0.3009(9) 0.096(5) Uani 0.360(6) 1 d . . P A 2
C12 C -0.7041(13) -0.1298(9) 0.2706(7) 0.054(4) Uani 0.360(6) 1 d . . P A 2
H12A H -0.7126 -0.1881 0.2202 0.081 Uiso 0.360(6) 1 calc R U P A 2
H12B H -0.7509 -0.0927 0.2538 0.081 Uiso 0.360(6) 1 calc R U P A 2
H12C H -0.7534 -0.1423 0.3156 0.081 Uiso 0.360(6) 1 calc R U P A 2
C1 C -0.5513(16) -0.1234(9) 0.2414(8) 0.133(5) Uani 0.640(6) 1 d . . P A 1
H1A H -0.5037 -0.0878 0.2111 0.199 Uiso 0.640(6) 1 calc R U P A 1
H1B H -0.6462 -0.1119 0.2549 0.199 Uiso 0.640(6) 1 calc R U P A 1
H1C H -0.5678 -0.1891 0.2046 0.199 Uiso 0.640(6) 1 calc R U P A 1
C13 C 0.2169(12) 0.8606(8) 1.0750(8) 0.054(3) Uani 0.507(6) 1 d . . P B 2
H13 H 0.1366 0.8111 1.0719 0.064 Uiso 0.507(6) 1 calc R U P B 2
C14 C 0.2290(18) 0.9507(12) 1.1344(10) 0.070(4) Uani 0.507(6) 1 d . . P B 2
H14 H 0.1516 0.9620 1.1679 0.084 Uiso 0.507(6) 1 calc R U P B 2


_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 1.584(2) . ?
P001 O009 1.591(3) . ?
P001 O00C 1.458(2) . ?
P001 C00X 1.780(4) . ?
P002 O007 1.590(2) . ?
P002 O008 1.596(2) . ?
P002 O00A 1.452(2) . ?
P002 C00Y 1.762(4) . ?
P003 O005 1.582(2) . ?
P003 O006 1.583(3) . ?
P003 O00B 1.456(2) . ?
P003 C010 1.779(4) . ?
O004 C00H 1.420(4) . ?
O005 C00N 1.424(4) . ?
O006 C00J 1.425(4) . ?
O007 C00I 1.421(4) . ?
O008 C00S 1.425(4) . ?
O009 C014 1.421(4) . ?
O00D C011 1.223(4) . ?
C00E C00G 1.397(5) . ?
C00E C00S 1.390(5) . ?
C00E C00Z 1.526(4) . ?
C00F C00I 1.389(5) . ?
C00F C00L 1.407(5) . ?
C00F C00Z 1.533(4) . ?
C00G C00H 1.404(5) . ?
C00G C00T 1.528(5) . ?
C00H C00U 1.380(5) . ?
C00I C00R 1.383(4) . ?
C00J C00K 1.387(5) . ?
C00J C00L 1.391(4) . ?
C00K C00R 1.388(5) . ?
C00K C00W 1.512(4) . ?
C00L C00P 1.523(5) . ?
C00M C00N 1.391(5) . ?
C00M C00O 1.416(4) . ?
C00M C00P 1.515(5) . ?
C00N C00Q 1.376(5) . ?
C00O C00T 1.515(5) . ?
C00O C014 1.385(5) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q C00V 1.406(5) . ?
C00Q C016 1.514(5) . ?
C00R C012 1.503(5) . ?
C00S C013 1.401(5) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00U C013 1.395(5) . ?
C00U C017 1.516(5) . ?
C00V C014 1.382(5) . ?
C00V C01F 1.504(5) . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00W H00G 0.9800 . ?
C00X C018 1.378(5) . ?
C00X C019 1.389(5) . ?
C00Y C01Q 1.309(14) . ?
C00Y C01V 1.446(9) . ?
C00Y C01Y 1.435(9) . ?
C00Y C13 1.367(12) . ?
C00Z H00H 0.9900 . ?
C00Z H00I 0.9900 . ?
C010 C01D 1.384(5) . ?
C010 C01E 1.390(5) . ?
C011 C01G 1.496(6) . ?
C011 C01I 1.497(5) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C015 1.505(5) . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01J 1.393(5) . ?
C019 H019 0.9500 . ?
C019 C01C 1.382(5) . ?
C01A H01M 0.9500 . ?
C01A C01C 1.372(6) . ?
C01A C01J 1.380(6) . ?
C01B H5 0.9900 . ?
C01B H 0.9900 . ?
C01B C01G 1.530(5) . ?
C01B C01H 1.501(6) . ?
C01C H01N 0.9500 . ?
C01D H01O 0.9500 . ?
C01D C01L 1.386(6) . ?
C01E H01P 0.9500 . ?
C01E C01M 1.395(6) . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?
C01G H6 0.9900 . ?
C01G HA 0.9900 . ?
C01H C11 1.3900 . ?
C01H C2 1.3900 . ?
C01H C5 1.474(10) . ?
C01H C6 1.290(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C4 1.3900 . ?
C9 O2 1.393(17) . ?
C4 H4A 0.9500 . ?
C4 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C8 1.360(12) . ?
C8 H8 0.9500 . ?
C8 C3 1.267(15) . ?
C3 C7 1.451(19) . ?
C3 O1 1.405(12) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(12) . ?
C6 H6A 0.9500 . ?
C01I H9 0.9800 . ?
C01I HB 0.9800 . ?
C01I HC 0.9800 . ?
C01J H01T 0.9500 . ?
C01K H01U 0.9500 . ?
C01K C01L 1.371(6) . ?
C01K C01M 1.376(6) . ?
C01L H01V 0.9500 . ?
C01M H01W 0.9500 . ?
C01N H01X 0.9500 . ?
C01N H01Y 0.9500 . ?
C01N C01O 1.276(19) . ?
C01N C01W 1.511(11) . ?
C01N C01X 1.425(10) . ?
C01N C14 1.323(18) . ?
C01O H01Z 0.9500 . ?
C01O C01Q 1.40(2) . ?
C01Q H01 0.9500 . ?
C01V H1 0.9500 . ?
C01V C01X 1.385(11) . ?
C01W H2 0.9500 . ?
C01W C01Y 1.377(12) . ?
C01X H3 0.9500 . ?
C01Y H4 0.9500 . ?
O1 C1 1.334(13) . ?
O2 C12 1.333(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.396(19) . ?
C14 H14 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 O009 103.57(13) . . ?
O004 P001 C00X 105.16(14) . . ?
O009 P001 C00X 102.17(17) . . ?
O00C P001 O004 113.63(15) . . ?
O00C P001 O009 114.94(14) . . ?
O00C P001 C00X 115.89(16) . . ?
O007 P002 O008 103.48(13) . . ?
O007 P002 C00Y 102.80(17) . . ?
O008 P002 C00Y 102.89(16) . . ?
O00A P002 O007 115.14(14) . . ?
O00A P002 O008 114.65(14) . . ?
O00A P002 C00Y 116.13(18) . . ?
O005 P003 O006 104.70(13) . . ?
O005 P003 C010 101.01(16) . . ?
O006 P003 C010 102.46(15) . . ?
O00B P003 O005 114.86(14) . . ?
O00B P003 O006 115.06(15) . . ?
O00B P003 C010 116.86(16) . . ?
C00H O004 P001 118.69(19) . . ?
C00N O005 P003 122.8(2) . . ?
C00J O006 P003 121.4(2) . . ?
C00I O007 P002 121.2(2) . . ?
C00S O008 P002 120.1(2) . . ?
C014 O009 P001 120.4(2) . . ?
C00G C00E C00Z 122.9(3) . . ?
C00S C00E C00G 117.2(3) . . ?
C00S C00E C00Z 119.7(3) . . ?
C00I C00F C00L 117.3(3) . . ?
C00I C00F C00Z 120.0(3) . . ?
C00L C00F C00Z 122.5(3) . . ?
C00E C00G C00H 117.4(4) . . ?
C00E C00G C00T 122.7(3) . . ?
C00H C00G C00T 119.8(3) . . ?
C00G C00H O004 118.7(3) . . ?
C00U C00H O004 116.3(3) . . ?
C00U C00H C00G 124.9(4) . . ?
C00F C00I O007 118.1(3) . . ?
C00R C00I O007 116.3(3) . . ?
C00R C00I C00F 125.4(4) . . ?
C00K C00J O006 116.6(3) . . ?
C00K C00J C00L 125.2(3) . . ?
C00L C00J O006 118.1(3) . . ?
C00J C00K C00R 117.9(3) . . ?
C00J C00K C00W 120.8(3) . . ?
C00R C00K C00W 121.3(3) . . ?
C00F C00L C00P 123.1(3) . . ?
C00J C00L C00F 116.8(3) . . ?
C00J C00L C00P 120.0(3) . . ?
C00N C00M C00O 116.5(3) . . ?
C00N C00M C00P 120.0(3) . . ?
C00O C00M C00P 123.5(3) . . ?
C00M C00N O005 117.7(3) . . ?
C00Q C00N O005 115.8(3) . . ?
C00Q C00N C00M 126.1(3) . . ?
C00M C00O C00T 123.1(3) . . ?
C014 C00O C00M 116.7(3) . . ?
C014 C00O C00T 120.1(3) . . ?
C00L C00P H00A 108.5 . . ?
C00L C00P H00B 108.5 . . ?
C00M C00P C00L 115.0(3) . . ?
C00M C00P H00A 108.5 . . ?
C00M C00P H00B 108.5 . . ?
H00A C00P H00B 107.5 . . ?
C00N C00Q C00V 117.6(3) . . ?
C00N C00Q C016 120.3(3) . . ?
C00V C00Q C016 122.2(3) . . ?
C00I C00R C00K 117.3(3) . . ?
C00I C00R C012 121.2(3) . . ?
C00K C00R C012 121.5(3) . . ?
C00E C00S O008 118.9(3) . . ?
C00E C00S C013 125.5(3) . . ?
C013 C00S O008 115.4(3) . . ?
C00G C00T H00C 108.2 . . ?
C00G C00T H00D 108.2 . . ?
C00O C00T C00G 116.1(3) . . ?
C00O C00T H00C 108.2 . . ?
C00O C00T H00D 108.2 . . ?
H00C C00T H00D 107.4 . . ?
C00H C00U C013 118.3(3) . . ?
C00H C00U C017 119.9(4) . . ?
C013 C00U C017 121.8(4) . . ?
C00Q C00V C01F 122.5(3) . . ?
C014 C00V C00Q 116.5(3) . . ?
C014 C00V C01F 120.9(3) . . ?
C00K C00W H00E 109.5 . . ?
C00K C00W H00F 109.5 . . ?
C00K C00W H00G 109.5 . . ?
H00E C00W H00F 109.5 . . ?
H00E C00W H00G 109.5 . . ?
H00F C00W H00G 109.5 . . ?
C018 C00X P001 122.6(3) . . ?
C018 C00X C019 119.4(4) . . ?
C019 C00X P001 117.8(3) . . ?
C01Q C00Y P002 121.6(6) . . ?
C01Q C00Y C01Y 117.0(7) . . ?
C01V C00Y P002 122.3(4) . . ?
C01Y C00Y P002 119.9(5) . . ?
C13 C00Y P002 118.9(5) . . ?
C13 C00Y C01V 117.5(7) . . ?
C00E C00Z C00F 117.4(3) . . ?
C00E C00Z H00H 108.0 . . ?
C00E C00Z H00I 108.0 . . ?
C00F C00Z H00H 108.0 . . ?
C00F C00Z H00I 108.0 . . ?
H00H C00Z H00I 107.2 . . ?
C01D C010 P003 120.3(3) . . ?
C01D C010 C01E 118.3(4) . . ?
C01E C010 P003 121.2(3) . . ?
O00D C011 C01G 122.1(4) . . ?
O00D C011 C01I 120.7(4) . . ?
C01G C011 C01I 117.1(4) . . ?
C00R C012 H01A 109.5 . . ?
C00R C012 H01B 109.5 . . ?
C00R C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00S C013 C015 121.6(4) . . ?
C00U C013 C00S 116.7(4) . . ?
C00U C013 C015 121.7(3) . . ?
C00O C014 O009 118.1(3) . . ?
C00V C014 O009 115.3(3) . . ?
C00V C014 C00O 126.5(3) . . ?
C013 C015 H01D 109.5 . . ?
C013 C015 H01E 109.5 . . ?
C013 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C00Q C016 H01G 109.5 . . ?
C00Q C016 H01H 109.5 . . ?
C00Q C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00U C017 H01J 109.5 . . ?
C00U C017 H01K 109.5 . . ?
C00U C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00X C018 H018 119.8 . . ?
C00X C018 C01J 120.4(4) . . ?
C01J C018 H018 119.8 . . ?
C00X C019 H019 119.7 . . ?
C01C C019 C00X 120.5(4) . . ?
C01C C019 H019 119.7 . . ?
C01C C01A H01M 119.5 . . ?
C01C C01A C01J 121.0(4) . . ?
C01J C01A H01M 119.5 . . ?
H5 C01B H 107.6 . . ?
C01G C01B H5 108.6 . . ?
C01G C01B H 108.6 . . ?
C01H C01B H5 108.6 . . ?
C01H C01B H 108.6 . . ?
C01H C01B C01G 114.7(4) . . ?
C019 C01C H01N 120.2 . . ?
C01A C01C C019 119.5(4) . . ?
C01A C01C H01N 120.2 . . ?
C010 C01D H01O 119.1 . . ?
C010 C01D C01L 121.8(4) . . ?
C01L C01D H01O 119.1 . . ?
C010 C01E H01P 120.0 . . ?
C010 C01E C01M 120.0(4) . . ?
C01M C01E H01P 120.0 . . ?
C00V C01F H01Q 109.5 . . ?
C00V C01F H01R 109.5 . . ?
C00V C01F H01S 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
H01Q C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?
C011 C01G C01B 113.4(3) . . ?
C011 C01G H6 108.9 . . ?
C011 C01G HA 108.9 . . ?
C01B C01G H6 108.9 . . ?
C01B C01G HA 108.9 . . ?
H6 C01G HA 107.7 . . ?
C11 C01H C01B 127.4(4) . . ?
C11 C01H C2 120.0 . . ?
C2 C01H C01B 112.3(4) . . ?
C5 C01H C01B 118.4(6) . . ?
C6 C01H C01B 127.7(6) . . ?
C6 C01H C5 113.8(7) . . ?
C01H C11 H11 120.0 . . ?
C10 C11 C01H 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C4 120.0 . . ?
C10 C9 O2 117.7(10) . . ?
C4 C9 O2 121.4(10) . . ?
C9 C4 H4A 120.0 . . ?
C2 C4 C9 120.0 . . ?
C2 C4 H4A 120.0 . . ?
C01H C2 H2A 120.0 . . ?
C4 C2 C01H 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C01H C5 H5A 118.0 . . ?
C8 C5 C01H 124.1(9) . . ?
C8 C5 H5A 118.0 . . ?
C5 C8 H8 121.4 . . ?
C3 C8 C5 117.1(11) . . ?
C3 C8 H8 121.4 . . ?
C8 C3 C7 124.1(11) . . ?
C8 C3 O1 114.4(13) . . ?
O1 C3 C7 121.5(13) . . ?
C3 C7 H7 122.5 . . ?
C6 C7 C3 115.1(12) . . ?
C6 C7 H7 122.5 . . ?
C01H C6 C7 125.6(10) . . ?
C01H C6 H6A 117.2 . . ?
C7 C6 H6A 117.2 . . ?
C011 C01I H9 109.5 . . ?
C011 C01I HB 109.5 . . ?
C011 C01I HC 109.5 . . ?
H9 C01I HB 109.5 . . ?
H9 C01I HC 109.5 . . ?
HB C01I HC 109.5 . . ?
C018 C01J H01T 120.4 . . ?
C01A C01J C018 119.2(4) . . ?
C01A C01J H01T 120.4 . . ?
C01L C01K H01U 119.8 . . ?
C01L C01K C01M 120.3(4) . . ?
C01M C01K H01U 119.8 . . ?
C01D C01L H01V 120.4 . . ?
C01K C01L C01D 119.3(5) . . ?
C01K C01L H01V 120.4 . . ?
C01E C01M H01W 119.8 . . ?
C01K C01M C01E 120.3(4) . . ?
C01K C01M H01W 119.8 . . ?
C01O C01N H01X 121.0 . . ?
C01O C01N C01W 118.1(9) . . ?
C01W C01N H01X 121.0 . . ?
C01X C01N H01Y 120.5 . . ?
C14 C01N H01Y 120.5 . . ?
C14 C01N C01X 119.0(10) . . ?
C01N C01O H01Z 119.8 . . ?
C01N C01O C01Q 120.5(14) . . ?
C01Q C01O H01Z 119.8 . . ?
C00Y C01Q C01O 124.4(12) . . ?
C00Y C01Q H01 117.8 . . ?
C01O C01Q H01 117.8 . . ?
C00Y C01V H1 119.7 . . ?
C01X C01V C00Y 120.7(7) . . ?
C01X C01V H1 119.7 . . ?
C01N C01W H2 121.4 . . ?
C01Y C01W C01N 117.2(8) . . ?
C01Y C01W H2 121.4 . . ?
C01N C01X H3 121.2 . . ?
C01V C01X C01N 117.5(7) . . ?
C01V C01X H3 121.2 . . ?
C00Y C01Y H4 120.1 . . ?
C01W C01Y C00Y 119.8(8) . . ?
C01W C01Y H4 120.1 . . ?
C1 O1 C3 120.9(12) . . ?
C12 O2 C9 125.8(14) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00Y C13 H13 120.2 . . ?
C00Y C13 C14 119.7(11) . . ?
C14 C13 H13 120.2 . . ?
C01N C14 C13 122.3(14) . . ?
C01N C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?

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 O004 C00H C00G 79.0(3) . . . . ?
P001 O004 C00H C00U -104.7(3) . . . . ?
P001 O009 C014 C00O -81.5(4) . . . . ?
P001 O009 C014 C00V 101.6(4) . . . . ?
P001 C00X C018 C01J 172.6(3) . . . . ?
P001 C00X C019 C01C -172.9(3) . . . . ?
P002 O007 C00I C00F 81.2(3) . . . . ?
P002 O007 C00I C00R -103.0(3) . . . . ?
P002 O008 C00S C00E -79.4(3) . . . . ?
P002 O008 C00S C013 105.2(3) . . . . ?
P002 C00Y C01Q C01O 177.9(9) . . . . ?
P002 C00Y C01V C01X 176.1(7) . . . . ?
P002 C00Y C01Y C01W -177.3(6) . . . . ?
P002 C00Y C13 C14 -176.3(9) . . . . ?
P003 O005 C00N C00M 84.1(4) . . . . ?
P003 O005 C00N C00Q -102.1(3) . . . . ?
P003 O006 C00J C00K 101.0(3) . . . . ?
P003 O006 C00J C00L -82.4(3) . . . . ?
P003 C010 C01D C01L -175.3(3) . . . . ?
P003 C010 C01E C01M 174.8(3) . . . . ?
O004 P001 O009 C014 96.4(3) . . . . ?
O004 P001 C00X C018 101.4(3) . . . . ?
O004 P001 C00X C019 -84.0(3) . . . . ?
O004 C00H C00U C013 -178.1(3) . . . . ?
O004 C00H C00U C017 2.0(5) . . . . ?
O005 P003 O006 C00J 89.8(2) . . . . ?
O005 P003 C010 C01D -39.9(4) . . . . ?
O005 P003 C010 C01E 145.2(3) . . . . ?
O005 C00N C00Q C00V -170.4(3) . . . . ?
O005 C00N C00Q C016 8.3(5) . . . . ?
O006 P003 O005 C00N -90.0(3) . . . . ?
O006 P003 C010 C01D -147.8(3) . . . . ?
O006 P003 C010 C01E 37.3(3) . . . . ?
O006 C00J C00K C00R 174.8(3) . . . . ?
O006 C00J C00K C00W -4.3(5) . . . . ?
O006 C00J C00L C00F -174.0(3) . . . . ?
O006 C00J C00L C00P 2.8(4) . . . . ?
O007 P002 O008 C00S 94.5(3) . . . . ?
O007 P002 C00Y C01Q -130.9(7) . . . . ?
O007 P002 C00Y C01V 102.6(5) . . . . ?
O007 P002 C00Y C01Y 34.8(5) . . . . ?
O007 P002 C00Y C13 -90.6(7) . . . . ?
O007 C00I C00R C00K -172.9(3) . . . . ?
O007 C00I C00R C012 5.6(5) . . . . ?
O008 P002 O007 C00I -95.5(3) . . . . ?
O008 P002 C00Y C01Q 121.8(7) . . . . ?
O008 P002 C00Y C01V -4.7(5) . . . . ?
O008 P002 C00Y C01Y -72.5(5) . . . . ?
O008 P002 C00Y C13 162.1(7) . . . . ?
O008 C00S C013 C00U 174.3(3) . . . . ?
O008 C00S C013 C015 -4.7(5) . . . . ?
O009 P001 O004 C00H -95.5(3) . . . . ?
O009 P001 C00X C018 -6.5(3) . . . . ?
O009 P001 C00X C019 168.1(3) . . . . ?
O00A P002 O007 C00I 30.4(3) . . . . ?
O00A P002 O008 C00S -31.7(3) . . . . ?
O00A P002 C00Y C01Q -4.3(7) . . . . ?
O00A P002 C00Y C01V -130.8(5) . . . . ?
O00A P002 C00Y C01Y 161.4(4) . . . . ?
O00A P002 C00Y C13 36.0(7) . . . . ?
O00B P003 O005 C00N 37.2(3) . . . . ?
O00B P003 O006 C00J -37.3(3) . . . . ?
O00B P003 C010 C01D 85.5(4) . . . . ?
O00B P003 C010 C01E -89.4(3) . . . . ?
O00C P001 O004 C00H 29.8(3) . . . . ?
O00C P001 O009 C014 -28.2(3) . . . . ?
O00C P001 C00X C018 -132.3(3) . . . . ?
O00C P001 C00X C019 42.4(4) . . . . ?
O00D C011 C01G C01B -7.3(5) . . . . ?
C00E C00G C00H O004 177.0(3) . . . . ?
C00E C00G C00H C00U 1.0(5) . . . . ?
C00E C00G C00T C00O 93.1(4) . . . . ?
C00E C00S C013 C00U -0.7(5) . . . . ?
C00E C00S C013 C015 -179.7(3) . . . . ?
C00F C00I C00R C00K 2.6(5) . . . . ?
C00F C00I C00R C012 -178.9(3) . . . . ?
C00F C00L C00P C00M -93.1(4) . . . . ?
C00G C00E C00S O008 -175.1(3) . . . . ?
C00G C00E C00S C013 -0.2(5) . . . . ?
C00G C00E C00Z C00F -95.2(4) . . . . ?
C00G C00H C00U C013 -2.0(5) . . . . ?
C00G C00H C00U C017 178.1(3) . . . . ?
C00H C00G C00T C00O -91.4(4) . . . . ?
C00H C00U C013 C00S 1.8(5) . . . . ?
C00H C00U C013 C015 -179.3(3) . . . . ?
C00I C00F C00L C00J -0.5(5) . . . . ?
C00I C00F C00L C00P -177.2(3) . . . . ?
C00I C00F C00Z C00E -87.8(4) . . . . ?
C00J C00K C00R C00I -0.9(5) . . . . ?
C00J C00K C00R C012 -179.4(3) . . . . ?
C00J C00L C00P C00M 90.3(4) . . . . ?
C00K C00J C00L C00F 2.2(5) . . . . ?
C00K C00J C00L C00P 179.0(3) . . . . ?
C00L C00F C00I O007 173.5(3) . . . . ?
C00L C00F C00I C00R -1.8(5) . . . . ?
C00L C00F C00Z C00E 96.4(4) . . . . ?
C00L C00J C00K C00R -1.5(5) . . . . ?
C00L C00J C00K C00W 179.5(3) . . . . ?
C00M C00N C00Q C00V 2.8(6) . . . . ?
C00M C00N C00Q C016 -178.5(4) . . . . ?
C00M C00O C00T C00G -96.4(4) . . . . ?
C00M C00O C014 O009 -173.6(3) . . . . ?
C00M C00O C014 C00V 3.0(6) . . . . ?
C00N C00M C00O C00T -177.8(3) . . . . ?
C00N C00M C00O C014 -1.6(5) . . . . ?
C00N C00M C00P C00L -86.6(4) . . . . ?
C00N C00Q C00V C014 -1.4(5) . . . . ?
C00N C00Q C00V C01F 176.1(4) . . . . ?
C00O C00M C00N O005 171.9(3) . . . . ?
C00O C00M C00N C00Q -1.2(6) . . . . ?
C00O C00M C00P C00L 95.1(4) . . . . ?
C00P C00M C00N O005 -6.5(5) . . . . ?
C00P C00M C00N C00Q -179.6(3) . . . . ?
C00P C00M C00O C00T 0.5(6) . . . . ?
C00P C00M C00O C014 176.7(3) . . . . ?
C00Q C00V C014 O009 175.2(3) . . . . ?
C00Q C00V C014 C00O -1.5(6) . . . . ?
C00S C00E C00G C00H 0.1(4) . . . . ?
C00S C00E C00G C00T 175.7(3) . . . . ?
C00S C00E C00Z C00F 90.1(4) . . . . ?
C00T C00G C00H O004 1.3(4) . . . . ?
C00T C00G C00H C00U -174.7(3) . . . . ?
C00T C00O C014 O009 2.8(5) . . . . ?
C00T C00O C014 C00V 179.3(4) . . . . ?
C00W C00K C00R C00I 178.2(3) . . . . ?
C00W C00K C00R C012 -0.3(5) . . . . ?
C00X P001 O004 C00H 157.6(3) . . . . ?
C00X P001 O009 C014 -154.5(3) . . . . ?
C00X C018 C01J C01A 0.2(6) . . . . ?
C00X C019 C01C C01A -0.1(6) . . . . ?
C00Y P002 O007 C00I 157.7(3) . . . . ?
C00Y P002 O008 C00S -158.7(3) . . . . ?
C00Y C01V C01X C01N 4.2(13) . . . . ?
C00Y C13 C14 C01N -5(2) . . . . ?
C00Z C00E C00G C00H -174.6(3) . . . . ?
C00Z C00E C00G C00T 0.9(5) . . . . ?
C00Z C00E C00S O008 -0.2(4) . . . . ?
C00Z C00E C00S C013 174.7(3) . . . . ?
C00Z C00F C00I O007 -2.5(5) . . . . ?
C00Z C00F C00I C00R -177.9(3) . . . . ?
C00Z C00F C00L C00J 175.4(3) . . . . ?
C00Z C00F C00L C00P -1.3(5) . . . . ?
C010 P003 O005 C00N 163.9(3) . . . . ?
C010 P003 O006 C00J -165.1(2) . . . . ?
C010 C01D C01L C01K 0.7(7) . . . . ?
C010 C01E C01M C01K 0.2(7) . . . . ?
C014 C00O C00T C00G 87.5(4) . . . . ?
C016 C00Q C00V C014 179.9(4) . . . . ?
C016 C00Q C00V C01F -2.6(6) . . . . ?
C017 C00U C013 C00S -178.3(3) . . . . ?
C017 C00U C013 C015 0.6(5) . . . . ?
C018 C00X C019 C01C 1.9(6) . . . . ?
C019 C00X C018 C01J -1.9(6) . . . . ?
C01B C01H C11 C10 -172.5(6) . . . . ?
C01B C01H C2 C4 173.6(5) . . . . ?
C01B C01H C5 C8 178.5(6) . . . . ?
C01B C01H C6 C7 -179.0(10) . . . . ?
C01C C01A C01J C018 1.6(6) . . . . ?
C01D C010 C01E C01M -0.3(6) . . . . ?
C01E C010 C01D C01L -0.2(6) . . . . ?
C01F C00V C014 O009 -2.4(5) . . . . ?
C01F C00V C014 C00O -179.0(4) . . . . ?
C01G C01B C01H C11 -20.3(8) . . . . ?
C01G C01B C01H C2 166.7(5) . . . . ?
C01G C01B C01H C5 49.9(6) . . . . ?
C01G C01B C01H C6 -127.1(7) . . . . ?
C01H C01B C01G C011 179.6(3) . . . . ?
C01H C11 C10 C9 0.0 . . . . ?
C01H C5 C8 C3 4.6(13) . . . . ?
C11 C01H C2 C4 0.0 . . . . ?
C11 C10 C9 C4 0.0 . . . . ?
C11 C10 C9 O2 -169.1(13) . . . . ?
C10 C9 C4 C2 0.0 . . . . ?
C10 C9 O2 C12 -169.0(12) . . . . ?
C9 C4 C2 C01H 0.0 . . . . ?
C4 C9 O2 C12 22(2) . . . . ?
C2 C01H C11 C10 0.0 . . . . ?
C5 C01H C6 C7 3.8(14) . . . . ?
C5 C8 C3 C7 -4.8(17) . . . . ?
C5 C8 C3 O1 177.0(8) . . . . ?
C8 C3 C7 C6 4(2) . . . . ?
C8 C3 O1 C1 178.7(12) . . . . ?
C3 C7 C6 C01H -4.0(18) . . . . ?
C7 C3 O1 C1 0.4(18) . . . . ?
C6 C01H C5 C8 -4.0(10) . . . . ?
C01I C011 C01G C01B 172.5(3) . . . . ?
C01J C01A C01C C019 -1.7(6) . . . . ?
C01L C01K C01M C01E 0.2(8) . . . . ?
C01M C01K C01L C01D -0.7(8) . . . . ?
C01N C01O C01Q C00Y 2.6(19) . . . . ?
C01N C01W C01Y C00Y -2.3(12) . . . . ?
C01O C01N C01W C01Y 16.3(13) . . . . ?
C01Q C00Y C01Y C01W -11.0(11) . . . . ?
C01V C00Y C13 C14 -8.9(15) . . . . ?
C01W C01N C01O C01Q -16.6(16) . . . . ?
C01X C01N C14 C13 19.4(17) . . . . ?
C01Y C00Y C01Q C01O 11.8(15) . . . . ?
O1 C3 C7 C6 -177.5(10) . . . . ?
O2 C9 C4 C2 168.7(13) . . . . ?
C13 C00Y C01V C01X 9.1(12) . . . . ?
C14 C01N C01X C01V -18.3(14) . . . . ?

_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_q1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2251921'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C3 H5 Cl O2'
_chemical_formula_sum            'C48 H44 Cl O11 P3'
_chemical_formula_weight         925.19
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7954(4)
_cell_length_b                   16.3856(9)
_cell_length_c                   26.8810(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.079(2)
_cell_angle_gamma                90
_cell_volume                     4303.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1674 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.9138.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            120432
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         1.456
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                6767
_reflns_number_total             9926
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+7.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00K(H00C,H00D), C010(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01I),
 C01D(H01M), C01E(H01N), C01G(H01R), C01I(H01V), C01J(H01W), C01L(H01Z),
 C01M(H01), C01P(H1), C01Q(H2)
2.d Idealised Me refined as rotating group:
 C013(H01C,H01D,H01E), C019(H01F,H01G,H01H), C01C(H01J,H01K,H01L), C01F(H01O,
 H01P,H01Q), C01H(H01S,H01T,H01U), C01K(H01X,H01Y,H), C5(H5A,H5B,H5C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.45595(9) 0.49897(5) 0.65449(4) 0.0320(2) Uani 1 1 d . . . . .
P002 P 0.32019(9) 0.94695(6) 0.58653(4) 0.0317(2) Uani 1 1 d . . . . .
P003 P 0.54831(9) 0.81532(6) 0.84813(4) 0.0337(2) Uani 1 1 d . . . . .
O005 O 0.2629(3) 0.97252(15) 0.63804(9) 0.0329(5) Uani 1 1 d . . . . .
O006 O 0.2392(3) 0.86527(15) 0.57136(9) 0.0328(5) Uani 1 1 d . . . . .
O007 O 0.3927(3) 0.49708(14) 0.70748(10) 0.0345(6) Uani 1 1 d . . . . .
O009 O 0.4386(3) 0.87997(16) 0.82771(9) 0.0342(6) Uani 1 1 d . . . . .
O00A O 0.4654(3) 0.73299(16) 0.85387(9) 0.0350(6) Uani 1 1 d . . . . .
O00B O 0.3470(3) 0.54584(14) 0.61885(10) 0.0360(6) Uani 1 1 d . . . . .
O00C O 0.5946(3) 0.53219(16) 0.65600(11) 0.0405(6) Uani 1 1 d . . . . .
O00D O 0.4692(3) 0.94002(18) 0.58674(10) 0.0424(6) Uani 1 1 d . . . . .
O00E O 0.6659(3) 0.80719(18) 0.81751(11) 0.0432(7) Uani 1 1 d . . . . .
C00F C 0.2835(3) 0.7871(2) 0.58764(13) 0.0294(7) Uani 1 1 d . . . . .
C00G C 0.2449(3) 0.7593(2) 0.63385(13) 0.0274(7) Uani 1 1 d . . . . .
C00H C 0.2731(3) 0.6774(2) 0.64651(13) 0.0289(7) Uani 1 1 d . . . . .
C00I C 0.1723(3) 0.8175(2) 0.66752(13) 0.0292(7) Uani 1 1 d . . . . .
H00A H 0.1133 0.8548 0.6465 0.035 Uiso 1 1 calc R U . . .
H00B H 0.1124 0.7855 0.6884 0.035 Uiso 1 1 calc R U . . .
C00J C 0.3404(4) 0.6314(2) 0.61195(14) 0.0313(7) Uani 1 1 d . . . . .
C00K C 0.2625(3) 0.7677(2) 0.77552(13) 0.0300(7) Uani 1 1 d . . . . .
H00C H 0.2498 0.7816 0.8107 0.036 Uiso 1 1 calc R U . . .
H00D H 0.1713 0.7540 0.7595 0.036 Uiso 1 1 calc R U . . .
C00L C 0.2708(3) 0.8677(2) 0.70126(12) 0.0270(7) Uani 1 1 d . . . . .
C00M C 0.3356(3) 0.6315(2) 0.73708(13) 0.0297(7) Uani 1 1 d . . . . .
C00N C 0.3523(3) 0.6914(2) 0.77482(13) 0.0290(7) Uani 1 1 d . . . . .
C00O C 0.4617(4) 0.9670(2) 0.75811(14) 0.0325(7) Uani 1 1 d . . . . .
C00P C 0.4345(4) 0.3968(2) 0.63271(14) 0.0338(8) Uani 1 1 d . . . . .
C00Q C 0.3558(4) 0.7419(2) 0.55503(13) 0.0338(8) Uani 1 1 d . . . . .
C00R C 0.3157(3) 0.8436(2) 0.74989(13) 0.0281(7) Uani 1 1 d . . . . .
C00S C 0.4170(4) 0.5614(2) 0.74216(14) 0.0324(7) Uani 1 1 d . . . . .
C00T C 0.3192(4) 0.9418(2) 0.68429(13) 0.0306(7) Uani 1 1 d . . . . .
C00U C 0.4511(3) 0.6765(2) 0.81370(13) 0.0315(7) Uani 1 1 d . . . . .
C00V C 0.4132(4) 0.9918(2) 0.71032(14) 0.0320(7) Uani 1 1 d . . . . .
C00W C 0.2391(4) 1.0179(2) 0.54383(14) 0.0344(8) Uani 1 1 d . . . . .
C00X C 0.5157(4) 0.5474(2) 0.78111(14) 0.0345(8) Uani 1 1 d . . . . .
C00Y C 0.3877(4) 0.6608(2) 0.56821(14) 0.0345(8) Uani 1 1 d . . . . .
C00Z C 0.5354(4) 0.6077(2) 0.81762(13) 0.0336(8) Uani 1 1 d . . . . .
C010 C 0.2277(3) 0.6375(2) 0.69394(13) 0.0310(7) Uani 1 1 d . . . . .
H01A H 0.1491 0.6688 0.7052 0.037 Uiso 1 1 calc R U . . .
H01B H 0.1946 0.5818 0.6855 0.037 Uiso 1 1 calc R U . . .
C011 C 0.4066(4) 0.8954(2) 0.77653(13) 0.0318(7) Uani 1 1 d . . . . .
C012 C 0.5818(4) 0.8505(3) 0.91045(14) 0.0398(9) Uani 1 1 d . . . . .
C013 C 0.5673(4) 1.0141(2) 0.79018(16) 0.0433(9) Uani 1 1 d . . . . .
H01C H 0.5909 1.0643 0.7729 0.065 Uiso 1 1 calc R U . . .
H01D H 0.6496 0.9805 0.7964 0.065 Uiso 1 1 calc R U . . .
H01E H 0.5300 1.0279 0.8220 0.065 Uiso 1 1 calc R U . . .
C014 C 0.2977(4) 1.0323(3) 0.49929(16) 0.0482(10) Uani 1 1 d . . . . .
H014 H 0.3824 1.0072 0.4933 0.058 Uiso 1 1 calc R U . . .
C015 C 0.5283(4) 0.3394(2) 0.65228(16) 0.0408(9) Uani 1 1 d . . . . .
H015 H 0.5971 0.3550 0.6772 0.049 Uiso 1 1 calc R U . . .
C016 C 0.3353(4) 0.3738(2) 0.59610(16) 0.0422(9) Uani 1 1 d . . . . .
H016 H 0.2711 0.4127 0.5825 0.051 Uiso 1 1 calc R U . . .
C017 C 0.1143(4) 1.0539(2) 0.55226(17) 0.0448(10) Uani 1 1 d . . . . .
H017 H 0.0732 1.0449 0.5828 0.054 Uiso 1 1 calc R U . . .
C018 C 0.4224(4) 0.2369(2) 0.59961(16) 0.0440(10) Uani 1 1 d . . . . .
H018 H 0.4170 0.1818 0.5885 0.053 Uiso 1 1 calc R U . . .
C019 C 0.6467(4) 0.5998(3) 0.85937(16) 0.0437(9) Uani 1 1 d . . . . .
H01F H 0.6409 0.5460 0.8749 0.066 Uiso 1 1 calc R U . . .
H01G H 0.6348 0.6423 0.8844 0.066 Uiso 1 1 calc R U . . .
H01H H 0.7364 0.6061 0.8458 0.066 Uiso 1 1 calc R U . . .
C01B C 0.1102(5) 1.1187(3) 0.47214(18) 0.0539(11) Uani 1 1 d . . . . .
H01I H 0.0667 1.1541 0.4479 0.065 Uiso 1 1 calc R U . . .
C01C C 0.4584(4) 1.0705(2) 0.68728(16) 0.0430(9) Uani 1 1 d . . . . .
H01J H 0.5072 1.1041 0.7129 0.064 Uiso 1 1 calc R U . . .
H01K H 0.3779 1.1002 0.6731 0.064 Uiso 1 1 calc R U . . .
H01L H 0.5192 1.0583 0.6609 0.064 Uiso 1 1 calc R U . . .
C01D C 0.3304(5) 0.2935(3) 0.57946(17) 0.0476(10) Uani 1 1 d . . . . .
H01M H 0.2633 0.2775 0.5541 0.057 Uiso 1 1 calc R U . . .
C01E C 0.5299(5) 0.8117(3) 0.95071(16) 0.0534(11) Uani 1 1 d . . . . .
H01N H 0.4812 0.7618 0.9462 0.064 Uiso 1 1 calc R U . . .
C01F C 0.5960(4) 0.4688(3) 0.78351(17) 0.0467(10) Uani 1 1 d . . . . .
H01O H 0.6811 0.4762 0.7670 0.070 Uiso 1 1 calc R U . . .
H01P H 0.5414 0.4255 0.7667 0.070 Uiso 1 1 calc R U . . .
H01Q H 0.6176 0.4537 0.8185 0.070 Uiso 1 1 calc R U . . .
C01G C 0.0502(5) 1.1033(3) 0.51551(19) 0.0524(11) Uani 1 1 d . . . . .
H01R H -0.0365 1.1267 0.5207 0.063 Uiso 1 1 calc R U . . .
C01H C 0.4720(5) 0.6075(3) 0.53569(17) 0.0512(11) Uani 1 1 d . . . . .
H01S H 0.5670 0.6266 0.5379 0.077 Uiso 1 1 calc R U . . .
H01T H 0.4341 0.6106 0.5010 0.077 Uiso 1 1 calc R U . . .
H01U H 0.4691 0.5508 0.5472 0.077 Uiso 1 1 calc R U . . .
C01I C 0.2340(5) 1.0829(3) 0.46335(18) 0.0578(12) Uani 1 1 d . . . . .
H01V H 0.2751 1.0930 0.4330 0.069 Uiso 1 1 calc R U . . .
C01J C 0.5212(4) 0.2592(2) 0.63529(17) 0.0459(10) Uani 1 1 d . . . . .
H01W H 0.5853 0.2199 0.6486 0.055 Uiso 1 1 calc R U . . .
C01K C 0.3956(5) 0.7772(3) 0.50650(16) 0.0486(10) Uani 1 1 d . . . . .
H01X H 0.3437 0.8274 0.4992 0.073 Uiso 1 1 calc R U . . .
H01Y H 0.3753 0.7376 0.4796 0.073 Uiso 1 1 calc R U . . .
H H 0.4938 0.7895 0.5090 0.073 Uiso 1 1 calc R U . . .
C01L C 0.6570(5) 0.9226(3) 0.91753(18) 0.0567(12) Uani 1 1 d . . . . .
H01Z H 0.6968 0.9480 0.8903 0.068 Uiso 1 1 calc R U . . .
C01M C 0.6186(6) 0.9186(4) 1.00467(19) 0.0695(15) Uani 1 1 d . . . . .
H01 H 0.6289 0.9425 1.0369 0.083 Uiso 1 1 calc R U . . .
C01P C 0.5496(6) 0.8463(4) 0.99792(18) 0.0686(15) Uani 1 1 d . . . . .
H1 H 0.5148 0.8196 1.0257 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.6730(6) 0.9567(3) 0.96509(19) 0.0675(14) Uani 1 1 d . . . . .
H2 H 0.7217 1.0065 0.9702 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.90019(14) 0.69064(10) 0.62276(5) 0.0713(4) Uani 1 1 d . . . . .
O1 O 0.8831(3) 0.73853(17) 0.72965(9) 0.0376(6) Uani 1 1 d . . . . .
C2 C 0.7495(5) 0.7065(3) 0.6546(2) 0.0603(14) Uani 1 1 d . . . . .
H2A H 0.6955 0.6547 0.6533 0.072 Uiso 1 1 calc R U . . .
O3 O 0.6686(4) 0.7354(4) 0.73041(17) 0.1020(17) Uani 1 1 d . . . . .
H3 H 0.6839 0.7575 0.7584 0.153 Uiso 1 1 calc R U . . .
C4 C 0.7849(6) 0.7275(3) 0.7087(2) 0.0606(15) Uani 1 1 d . . . . .
C5 C 0.6610(7) 0.7736(4) 0.6297(3) 0.093(2) Uani 1 1 d . . . . .
H5A H 0.7192 0.8195 0.6212 0.140 Uiso 1 1 calc R U . . .
H5B H 0.5941 0.7923 0.6526 0.140 Uiso 1 1 calc R U . . .
H5C H 0.6128 0.7522 0.5992 0.140 Uiso 1 1 calc R U . . .


_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 O007 1.594(3) . ?
P001 O00B 1.582(3) . ?
P001 O00C 1.461(3) . ?
P001 C00P 1.781(4) . ?
P002 O005 1.587(3) . ?
P002 O006 1.594(3) . ?
P002 O00D 1.463(3) . ?
P002 C00W 1.780(4) . ?
P003 O009 1.580(3) . ?
P003 O00A 1.588(3) . ?
P003 O00E 1.469(3) . ?
P003 C012 1.780(4) . ?
O005 C00T 1.417(4) . ?
O006 C00F 1.413(4) . ?
O007 C00S 1.416(4) . ?
O009 C011 1.412(4) . ?
O00A C00U 1.421(4) . ?
O00B C00J 1.415(4) . ?
C00F C00G 1.400(5) . ?
C00F C00Q 1.381(5) . ?
C00G C00H 1.408(5) . ?
C00G C00I 1.525(5) . ?
C00H C00J 1.397(5) . ?
C00H C010 1.526(5) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00L 1.519(5) . ?
C00J C00Y 1.381(5) . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00K C00N 1.529(5) . ?
C00K C00R 1.531(5) . ?
C00L C00R 1.406(5) . ?
C00L C00T 1.392(5) . ?
C00M C00N 1.413(5) . ?
C00M C00S 1.400(5) . ?
C00M C010 1.516(5) . ?
C00N C00U 1.394(5) . ?
C00O C00V 1.398(5) . ?
C00O C011 1.397(5) . ?
C00O C013 1.510(5) . ?
C00P C015 1.391(5) . ?
C00P C016 1.385(6) . ?
C00Q C00Y 1.405(5) . ?
C00Q C01K 1.503(5) . ?
C00R C011 1.391(5) . ?
C00S C00X 1.392(5) . ?
C00T C00V 1.385(5) . ?
C00U C00Z 1.397(5) . ?
C00V C01C 1.510(5) . ?
C00W C014 1.384(6) . ?
C00W C017 1.391(5) . ?
C00X C00Z 1.396(5) . ?
C00X C01F 1.508(5) . ?
C00Y C01H 1.520(5) . ?
C00Z C019 1.514(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C012 C01E 1.383(6) . ?
C012 C01L 1.398(6) . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C014 H014 0.9500 . ?
C014 C01I 1.388(6) . ?
C015 H015 0.9500 . ?
C015 C01J 1.392(6) . ?
C016 H016 0.9500 . ?
C016 C01D 1.391(6) . ?
C017 H017 0.9500 . ?
C017 C01G 1.392(6) . ?
C018 H018 0.9500 . ?
C018 C01D 1.377(6) . ?
C018 C01J 1.363(6) . ?
C019 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C01B H01I 0.9500 . ?
C01B C01G 1.366(7) . ?
C01B C01I 1.382(7) . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01D H01M 0.9500 . ?
C01E H01N 0.9500 . ?
C01E C01P 1.391(7) . ?
C01F H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01G H01R 0.9500 . ?
C01H H01S 0.9800 . ?
C01H H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01I H01V 0.9500 . ?
C01J H01W 0.9500 . ?
C01K H01X 0.9800 . ?
C01K H01Y 0.9800 . ?
C01K H 0.9800 . ?
C01L H01Z 0.9500 . ?
C01L C01Q 1.394(7) . ?
C01M H01 0.9500 . ?
C01M C01P 1.369(9) . ?
C01M C01Q 1.374(8) . ?
C01P H1 0.9500 . ?
C01Q H2 0.9500 . ?
Cl1 C2 1.778(6) . ?
O1 C4 1.094(6) . ?
C2 H2A 1.0000 . ?
C2 C4 1.511(8) . ?
C2 C5 1.526(7) . ?
O3 H3 0.8400 . ?
O3 C4 1.322(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 P001 C00P 103.37(15) . . ?
O00B P001 O007 105.20(14) . . ?
O00B P001 C00P 101.45(16) . . ?
O00C P001 O007 113.73(16) . . ?
O00C P001 O00B 114.95(16) . . ?
O00C P001 C00P 116.55(16) . . ?
O005 P002 O006 104.13(14) . . ?
O005 P002 C00W 102.76(15) . . ?
O006 P002 C00W 101.08(16) . . ?
O00D P002 O005 115.57(16) . . ?
O00D P002 O006 114.46(15) . . ?
O00D P002 C00W 116.89(17) . . ?
O009 P003 O00A 105.27(14) . . ?
O009 P003 C012 100.65(16) . . ?
O00A P003 C012 104.20(17) . . ?
O00E P003 O009 114.05(16) . . ?
O00E P003 O00A 113.84(16) . . ?
O00E P003 C012 117.24(18) . . ?
C00T O005 P002 122.1(2) . . ?
C00F O006 P002 123.1(2) . . ?
C00S O007 P001 121.1(2) . . ?
C011 O009 P003 123.9(2) . . ?
C00U O00A P003 120.2(2) . . ?
C00J O00B P001 125.7(2) . . ?
C00G C00F O006 118.2(3) . . ?
C00Q C00F O006 116.7(3) . . ?
C00Q C00F C00G 124.9(3) . . ?
C00F C00G C00H 117.6(3) . . ?
C00F C00G C00I 119.4(3) . . ?
C00H C00G C00I 123.0(3) . . ?
C00G C00H C010 123.1(3) . . ?
C00J C00H C00G 116.5(3) . . ?
C00J C00H C010 120.3(3) . . ?
C00G C00I H00A 109.0 . . ?
C00G C00I H00B 109.0 . . ?
H00A C00I H00B 107.8 . . ?
C00L C00I C00G 112.9(3) . . ?
C00L C00I H00A 109.0 . . ?
C00L C00I H00B 109.0 . . ?
C00H C00J O00B 117.8(3) . . ?
C00Y C00J O00B 116.2(3) . . ?
C00Y C00J C00H 125.5(3) . . ?
H00C C00K H00D 107.4 . . ?
C00N C00K H00C 108.2 . . ?
C00N C00K H00D 108.2 . . ?
C00N C00K C00R 116.3(3) . . ?
C00R C00K H00C 108.2 . . ?
C00R C00K H00D 108.2 . . ?
C00R C00L C00I 123.1(3) . . ?
C00T C00L C00I 119.6(3) . . ?
C00T C00L C00R 117.3(3) . . ?
C00N C00M C010 122.9(3) . . ?
C00S C00M C00N 117.6(3) . . ?
C00S C00M C010 119.3(3) . . ?
C00M C00N C00K 122.6(3) . . ?
C00U C00N C00K 120.2(3) . . ?
C00U C00N C00M 117.1(3) . . ?
C00V C00O C013 123.3(3) . . ?
C011 C00O C00V 117.1(3) . . ?
C011 C00O C013 119.5(3) . . ?
C015 C00P P001 116.9(3) . . ?
C016 C00P P001 123.3(3) . . ?
C016 C00P C015 119.7(4) . . ?
C00F C00Q C00Y 117.5(3) . . ?
C00F C00Q C01K 121.4(3) . . ?
C00Y C00Q C01K 121.0(3) . . ?
C00L C00R C00K 123.6(3) . . ?
C011 C00R C00K 119.3(3) . . ?
C011 C00R C00L 117.0(3) . . ?
C00M C00S O007 118.6(3) . . ?
C00X C00S O007 116.6(3) . . ?
C00X C00S C00M 124.6(3) . . ?
C00L C00T O005 118.5(3) . . ?
C00V C00T O005 115.9(3) . . ?
C00V C00T C00L 125.5(3) . . ?
C00N C00U O00A 118.8(3) . . ?
C00N C00U C00Z 124.9(3) . . ?
C00Z C00U O00A 116.2(3) . . ?
C00O C00V C01C 122.4(3) . . ?
C00T C00V C00O 117.5(3) . . ?
C00T C00V C01C 120.1(3) . . ?
C014 C00W P002 118.4(3) . . ?
C014 C00W C017 119.5(4) . . ?
C017 C00W P002 122.0(3) . . ?
C00S C00X C00Z 117.8(3) . . ?
C00S C00X C01F 120.3(4) . . ?
C00Z C00X C01F 121.9(4) . . ?
C00J C00Y C00Q 117.5(3) . . ?
C00J C00Y C01H 121.2(3) . . ?
C00Q C00Y C01H 121.3(3) . . ?
C00U C00Z C019 121.0(3) . . ?
C00X C00Z C00U 117.8(3) . . ?
C00X C00Z C019 121.1(3) . . ?
C00H C010 H01A 108.3 . . ?
C00H C010 H01B 108.3 . . ?
C00M C010 C00H 116.0(3) . . ?
C00M C010 H01A 108.3 . . ?
C00M C010 H01B 108.3 . . ?
H01A C010 H01B 107.4 . . ?
C00O C011 O009 115.5(3) . . ?
C00R C011 O009 118.8(3) . . ?
C00R C011 C00O 125.4(3) . . ?
C01E C012 P003 122.3(3) . . ?
C01E C012 C01L 120.1(4) . . ?
C01L C012 P003 117.5(3) . . ?
C00O C013 H01C 109.5 . . ?
C00O C013 H01D 109.5 . . ?
C00O C013 H01E 109.5 . . ?
H01C C013 H01D 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00W C014 H014 119.7 . . ?
C00W C014 C01I 120.7(4) . . ?
C01I C014 H014 119.7 . . ?
C00P C015 H015 120.1 . . ?
C00P C015 C01J 119.9(4) . . ?
C01J C015 H015 120.1 . . ?
C00P C016 H016 120.3 . . ?
C00P C016 C01D 119.5(4) . . ?
C01D C016 H016 120.3 . . ?
C00W C017 H017 120.4 . . ?
C00W C017 C01G 119.2(4) . . ?
C01G C017 H017 120.4 . . ?
C01D C018 H018 119.7 . . ?
C01J C018 H018 119.7 . . ?
C01J C018 C01D 120.6(4) . . ?
C00Z C019 H01F 109.5 . . ?
C00Z C019 H01G 109.5 . . ?
C00Z C019 H01H 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C01G C01B H01I 119.9 . . ?
C01G C01B C01I 120.3(4) . . ?
C01I C01B H01I 119.9 . . ?
C00V C01C H01J 109.5 . . ?
C00V C01C H01K 109.5 . . ?
C00V C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
C016 C01D H01M 119.8 . . ?
C018 C01D C016 120.3(4) . . ?
C018 C01D H01M 119.8 . . ?
C012 C01E H01N 120.3 . . ?
C012 C01E C01P 119.4(5) . . ?
C01P C01E H01N 120.3 . . ?
C00X C01F H01O 109.5 . . ?
C00X C01F H01P 109.5 . . ?
C00X C01F H01Q 109.5 . . ?
H01O C01F H01P 109.5 . . ?
H01O C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C017 C01G H01R 119.6 . . ?
C01B C01G C017 120.9(4) . . ?
C01B C01G H01R 119.6 . . ?
C00Y C01H H01S 109.5 . . ?
C00Y C01H H01T 109.5 . . ?
C00Y C01H H01U 109.5 . . ?
H01S C01H H01T 109.5 . . ?
H01S C01H H01U 109.5 . . ?
H01T C01H H01U 109.5 . . ?
C014 C01I H01V 120.3 . . ?
C01B C01I C014 119.4(4) . . ?
C01B C01I H01V 120.3 . . ?
C015 C01J H01W 120.0 . . ?
C018 C01J C015 120.0(4) . . ?
C018 C01J H01W 120.0 . . ?
C00Q C01K H01X 109.5 . . ?
C00Q C01K H01Y 109.5 . . ?
C00Q C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
C012 C01L H01Z 120.4 . . ?
C01Q C01L C012 119.2(5) . . ?
C01Q C01L H01Z 120.4 . . ?
C01P C01M H01 119.8 . . ?
C01P C01M C01Q 120.4(5) . . ?
C01Q C01M H01 119.8 . . ?
C01E C01P H1 119.7 . . ?
C01M C01P C01E 120.6(5) . . ?
C01M C01P H1 119.7 . . ?
C01L C01Q H2 119.9 . . ?
C01M C01Q C01L 120.2(5) . . ?
C01M C01Q H2 119.9 . . ?
Cl1 C2 H2A 108.3 . . ?
C4 C2 Cl1 110.8(3) . . ?
C4 C2 H2A 108.3 . . ?
C4 C2 C5 110.1(5) . . ?
C5 C2 Cl1 111.0(4) . . ?
C5 C2 H2A 108.3 . . ?
C4 O3 H3 109.5 . . ?
O1 C4 C2 131.7(4) . . ?
O1 C4 O3 120.7(5) . . ?
O3 C4 C2 107.5(5) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O007 C00S C00M 82.7(4) . . . . ?
P001 O007 C00S C00X -101.3(3) . . . . ?
P001 O00B C00J C00H -83.4(4) . . . . ?
P001 O00B C00J C00Y 103.9(4) . . . . ?
P001 C00P C015 C01J -177.2(3) . . . . ?
P001 C00P C016 C01D 176.6(3) . . . . ?
P002 O005 C00T C00L -86.3(3) . . . . ?
P002 O005 C00T C00V 97.6(3) . . . . ?
P002 O006 C00F C00G 86.0(4) . . . . ?
P002 O006 C00F C00Q -97.5(3) . . . . ?
P002 C00W C014 C01I 175.8(4) . . . . ?
P002 C00W C017 C01G -174.4(3) . . . . ?
P003 O009 C011 C00O -103.5(3) . . . . ?
P003 O009 C011 C00R 81.8(4) . . . . ?
P003 O00A C00U C00N -80.0(4) . . . . ?
P003 O00A C00U C00Z 102.5(3) . . . . ?
P003 C012 C01E C01P -174.3(4) . . . . ?
P003 C012 C01L C01Q 173.3(4) . . . . ?
O005 P002 O006 C00F -86.9(3) . . . . ?
O005 P002 C00W C014 158.6(3) . . . . ?
O005 P002 C00W C017 -26.5(4) . . . . ?
O005 C00T C00V C00O 174.3(3) . . . . ?
O005 C00T C00V C01C -4.8(5) . . . . ?
O006 P002 O005 C00T 86.6(3) . . . . ?
O006 P002 C00W C014 -94.0(3) . . . . ?
O006 P002 C00W C017 81.0(4) . . . . ?
O006 C00F C00G C00H 171.3(3) . . . . ?
O006 C00F C00G C00I -7.3(5) . . . . ?
O006 C00F C00Q C00Y -173.2(3) . . . . ?
O006 C00F C00Q C01K 5.1(5) . . . . ?
O007 P001 O00B C00J 87.6(3) . . . . ?
O007 P001 C00P C015 -78.9(3) . . . . ?
O007 P001 C00P C016 104.6(3) . . . . ?
O007 C00S C00X C00Z -175.9(3) . . . . ?
O007 C00S C00X C01F 3.2(5) . . . . ?
O009 P003 O00A C00U 90.8(3) . . . . ?
O009 P003 C012 C01E 104.1(4) . . . . ?
O009 P003 C012 C01L -72.3(4) . . . . ?
O00A P003 O009 C011 -91.5(3) . . . . ?
O00A P003 C012 C01E -4.8(4) . . . . ?
O00A P003 C012 C01L 178.8(3) . . . . ?
O00A C00U C00Z C00X 174.4(3) . . . . ?
O00A C00U C00Z C019 -7.1(5) . . . . ?
O00B P001 O007 C00S -88.4(3) . . . . ?
O00B P001 C00P C015 172.2(3) . . . . ?
O00B P001 C00P C016 -4.3(4) . . . . ?
O00B C00J C00Y C00Q 166.4(3) . . . . ?
O00B C00J C00Y C01H -13.9(5) . . . . ?
O00C P001 O007 C00S 38.2(3) . . . . ?
O00C P001 O00B C00J -38.3(3) . . . . ?
O00C P001 C00P C015 46.6(4) . . . . ?
O00C P001 C00P C016 -129.9(3) . . . . ?
O00D P002 O005 C00T -39.8(3) . . . . ?
O00D P002 O006 C00F 40.2(3) . . . . ?
O00D P002 C00W C014 30.9(4) . . . . ?
O00D P002 C00W C017 -154.1(3) . . . . ?
O00E P003 O009 C011 34.0(3) . . . . ?
O00E P003 O00A C00U -34.8(3) . . . . ?
O00E P003 C012 C01E -131.6(4) . . . . ?
O00E P003 C012 C01L 52.0(4) . . . . ?
C00F C00G C00H C00J 1.5(5) . . . . ?
C00F C00G C00H C010 -175.6(3) . . . . ?
C00F C00G C00I C00L -87.3(4) . . . . ?
C00F C00Q C00Y C00J 2.2(5) . . . . ?
C00F C00Q C00Y C01H -177.5(4) . . . . ?
C00G C00F C00Q C00Y 3.0(6) . . . . ?
C00G C00F C00Q C01K -178.7(4) . . . . ?
C00G C00H C00J O00B -168.2(3) . . . . ?
C00G C00H C00J C00Y 3.8(5) . . . . ?
C00G C00H C010 C00M -99.3(4) . . . . ?
C00G C00I C00L C00R -92.7(4) . . . . ?
C00G C00I C00L C00T 88.2(4) . . . . ?
C00H C00G C00I C00L 94.1(4) . . . . ?
C00H C00J C00Y C00Q -5.7(6) . . . . ?
C00H C00J C00Y C01H 174.0(4) . . . . ?
C00I C00G C00H C00J -180.0(3) . . . . ?
C00I C00G C00H C010 3.0(5) . . . . ?
C00I C00L C00R C00K -4.6(5) . . . . ?
C00I C00L C00R C011 179.7(3) . . . . ?
C00I C00L C00T O005 7.0(4) . . . . ?
C00I C00L C00T C00V -177.3(3) . . . . ?
C00J C00H C010 C00M 83.8(4) . . . . ?
C00K C00N C00U O00A 0.5(5) . . . . ?
C00K C00N C00U C00Z 177.8(3) . . . . ?
C00K C00R C011 O009 -5.1(5) . . . . ?
C00K C00R C011 C00O -179.2(3) . . . . ?
C00L C00R C011 O009 170.8(3) . . . . ?
C00L C00R C011 C00O -3.3(5) . . . . ?
C00L C00T C00V C00O -1.5(5) . . . . ?
C00L C00T C00V C01C 179.3(3) . . . . ?
C00M C00N C00U O00A -176.3(3) . . . . ?
C00M C00N C00U C00Z 1.0(5) . . . . ?
C00M C00S C00X C00Z -0.3(5) . . . . ?
C00M C00S C00X C01F 178.8(3) . . . . ?
C00N C00K C00R C00L 98.8(4) . . . . ?
C00N C00K C00R C011 -85.6(4) . . . . ?
C00N C00M C00S O007 173.9(3) . . . . ?
C00N C00M C00S C00X -1.7(5) . . . . ?
C00N C00M C010 C00H 92.9(4) . . . . ?
C00N C00U C00Z C00X -3.0(5) . . . . ?
C00N C00U C00Z C019 175.6(3) . . . . ?
C00P P001 O007 C00S 165.6(3) . . . . ?
C00P P001 O00B C00J -165.0(3) . . . . ?
C00P C015 C01J C018 -0.1(6) . . . . ?
C00P C016 C01D C018 0.7(6) . . . . ?
C00Q C00F C00G C00H -4.9(5) . . . . ?
C00Q C00F C00G C00I 176.5(3) . . . . ?
C00R C00K C00N C00M -92.1(4) . . . . ?
C00R C00K C00N C00U 91.2(4) . . . . ?
C00R C00L C00T O005 -172.2(3) . . . . ?
C00R C00L C00T C00V 3.5(5) . . . . ?
C00S C00M C00N C00K -175.4(3) . . . . ?
C00S C00M C00N C00U 1.3(5) . . . . ?
C00S C00M C010 C00H -91.5(4) . . . . ?
C00S C00X C00Z C00U 2.5(5) . . . . ?
C00S C00X C00Z C019 -176.0(3) . . . . ?
C00T C00L C00R C00K 174.6(3) . . . . ?
C00T C00L C00R C011 -1.1(4) . . . . ?
C00V C00O C011 O009 -169.0(3) . . . . ?
C00V C00O C011 C00R 5.3(5) . . . . ?
C00W P002 O005 C00T -168.3(3) . . . . ?
C00W P002 O006 C00F 166.8(3) . . . . ?
C00W C014 C01I C01B -0.5(8) . . . . ?
C00W C017 C01G C01B -2.0(7) . . . . ?
C010 C00H C00J O00B 8.9(5) . . . . ?
C010 C00H C00J C00Y -179.1(3) . . . . ?
C010 C00M C00N C00K 0.2(5) . . . . ?
C010 C00M C00N C00U 177.0(3) . . . . ?
C010 C00M C00S O007 -1.9(5) . . . . ?
C010 C00M C00S C00X -177.5(3) . . . . ?
C011 C00O C00V C00T -2.7(5) . . . . ?
C011 C00O C00V C01C 176.4(3) . . . . ?
C012 P003 O009 C011 160.5(3) . . . . ?
C012 P003 O00A C00U -163.7(3) . . . . ?
C012 C01E C01P C01M 0.6(8) . . . . ?
C012 C01L C01Q C01M 1.8(8) . . . . ?
C013 C00O C00V C00T 178.2(3) . . . . ?
C013 C00O C00V C01C -2.7(6) . . . . ?
C013 C00O C011 O009 10.1(5) . . . . ?
C013 C00O C011 C00R -175.6(3) . . . . ?
C014 C00W C017 C01G 0.5(6) . . . . ?
C015 C00P C016 C01D 0.2(6) . . . . ?
C016 C00P C015 C01J -0.6(6) . . . . ?
C017 C00W C014 C01I 0.8(7) . . . . ?
C01D C018 C01J C015 1.1(6) . . . . ?
C01E C012 C01L C01Q -3.2(7) . . . . ?
C01F C00X C00Z C00U -176.6(3) . . . . ?
C01F C00X C00Z C019 4.9(5) . . . . ?
C01G C01B C01I C014 -1.0(8) . . . . ?
C01I C01B C01G C017 2.2(8) . . . . ?
C01J C018 C01D C016 -1.4(7) . . . . ?
C01K C00Q C00Y C00J -176.1(4) . . . . ?
C01K C00Q C00Y C01H 4.2(6) . . . . ?
C01L C012 C01E C01P 2.0(7) . . . . ?
C01P C01M C01Q C01L 0.7(9) . . . . ?
C01Q C01M C01P C01E -2.0(9) . . . . ?
Cl1 C2 C4 O1 5.3(7) . . . . ?
Cl1 C2 C4 O3 -177.8(4) . . . . ?
C5 C2 C4 O1 -118.0(6) . . . . ?
C5 C2 C4 O3 59.0(6) . . . . ?

_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_jjm-322
_database_code_depnum_ccdc_archive 'CCDC 2251923'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C10 H12 O2)'
_chemical_formula_sum            'C65 H63 O13 P3'
_chemical_formula_weight         1145.06
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6266(4)
_cell_length_b                   25.9063(10)
_cell_length_c                   22.4427(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.660(2)
_cell_angle_gamma                90
_cell_volume                     5578.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.46
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1579 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.8100.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79333
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.616
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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           1.1
_diffrn_source_power             0.055
_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                8321
_reflns_number_total             10272
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         10272
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.076
_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)+(0.0723P)²+2.4460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C15-C14 = C13-C12
 1.34 with sigma of 0.02
 C14-C01V = C12-C01V
 1.5 with sigma of 0.02
 C01V-C13
 2.4 with sigma of 0.04
 C01V-C15
 2.4 with sigma of 0.04
3. Rigid bond restraints
 C01Z, C01X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00G, C01F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C01Q, C01P
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01P, C01F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01M, C01Q
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H01D)=Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=1-
 FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(H01N)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=
 FVAR(1)
 Sof(C8)=Sof(H8)=Sof(H02A)=Sof(C9)=Sof(H9)=1-FVAR(2)
 Sof(H021)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(2)
 Sof(HD)=Sof(HE)=Sof(C12)=Sof(H12A)=Sof(C13)=Sof(H13A)=Sof(H13B)=1-FVAR(3)
 Sof(H16)=Sof(HF)=Sof(C14)=Sof(H14A)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00S(H00C,H00D), C00T(H00E,H00F), C01V(HD,HE), C01V(H16,HF),
 C01X(H20,HG)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C01N(H01D), C01N(H01N), C3(H3), C2(H2), C0(H0), C1(H1),
 C7(H7), C6(H6), C019(H019), C01G(H13), C01I(H17), C01J(H18), C01L(H01U),
 C01P(H14), C01Q(H15), C01R(H01V), C01S(H01W), C01T(H01X), C01U(H01Y),
 C01W(H01Z), C01Y(H01), C01Z(H21), C8(H8), C021(H02A), C021(H021), C12(H12A),
 C9(H9), C10(H10), C11(H11), C14(H14A)
5.c Fitted hexagon refined as free rotating group:
 C014(C4,C5,C01N,C3,C2)
5.d X=CH2 refined with riding coordinates:
 C026(H02B,H02C), C13(H13A,H13B), C15(H15A,H15B)
5.e Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C016(H01E,H01F,H01G), C018(H01H,H01I,H01J), C01A(H12,H,
 HA), C01B(H01K,H01L,H01M), C01C(H01O,H01P,H01Q), C01D(H01R,H01S,H01T),
 C01O(H19,HB,HC)
5.f Idealised tetrahedral OH refined as rotating group:
 O00C(H00H), O00G(H00G)
;
_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 0.37293(5) 0.57647(2) 0.67068(2) 0.03139(13) Uani 1 1 d . . . . .
P002 P 0.25565(6) 0.81744(2) 0.51435(3) 0.03871(14) Uani 1 1 d . . . . .
P003 P 0.12276(6) 0.56339(2) 0.34903(2) 0.04081(15) Uani 1 1 d . . . . .
O004 O 0.47756(15) 0.59348(6) 0.63072(6) 0.0364(3) Uani 1 1 d . . . . .
O005 O 0.25921(15) 0.53918(6) 0.63973(6) 0.0337(3) Uani 1 1 d . . . . .
O006 O 0.28696(15) 0.62260(6) 0.69597(6) 0.0340(3) Uani 1 1 d . . . . .
O007 O 0.13720(16) 0.80074(6) 0.46480(7) 0.0391(3) Uani 1 1 d . . . . .
O008 O 0.06262(16) 0.53303(6) 0.40278(6) 0.0407(4) Uani 1 1 d . . . . .
O009 O 0.18956(16) 0.80551(6) 0.57562(7) 0.0399(3) Uani 1 1 d . . . . .
O00A O 0.04475(17) 0.61719(6) 0.34728(6) 0.0425(4) Uani 1 1 d . . . . .
O00B O 0.39138(17) 0.79385(7) 0.50807(8) 0.0498(4) Uani 1 1 d . . . . .
O00C O 0.73582(17) 0.62649(7) 0.67314(8) 0.0519(4) Uani 1 1 d . . . . .
H00H H 0.6575 0.6171 0.6576 0.078 Uiso 1 1 calc R U . . .
O00D O 0.27506(18) 0.56600(7) 0.35283(8) 0.0489(4) Uani 1 1 d . . . . .
O00E O 0.43080(18) 0.64646(8) 0.42586(8) 0.0513(4) Uani 1 1 d . . . . .
O00F O 0.94652(19) 0.67253(9) 0.73111(9) 0.0659(6) Uani 1 1 d . . . . .
O00G O 0.5153(3) 0.61793(10) 0.32167(9) 0.0711(6) Uani 1 1 d . U . . .
H00G H 0.4537 0.6057 0.3420 0.107 Uiso 1 1 calc R U . . .
C00H C 0.2176(2) 0.54214(8) 0.57783(9) 0.0305(4) Uani 1 1 d . . . . .
C00I C 0.12453(19) 0.58060(8) 0.55731(9) 0.0305(4) Uani 1 1 d . . . . .
C00J C 0.1621(2) 0.66778(8) 0.61419(9) 0.0308(4) Uani 1 1 d . . . . .
C00K C 0.0450(2) 0.66425(8) 0.43999(9) 0.0338(4) Uani 1 1 d . . . . .
C00L C 0.2680(2) 0.50328(8) 0.54275(9) 0.0340(4) Uani 1 1 d . . . . .
C00M C 0.1377(2) 0.71462(8) 0.58354(9) 0.0320(4) Uani 1 1 d . . . . .
C00N C 0.2646(2) 0.66795(8) 0.66160(9) 0.0317(4) Uani 1 1 d . . . . .
C00O C 0.2172(2) 0.50120(8) 0.48263(9) 0.0339(4) Uani 1 1 d . . . . .
C00P C 0.0732(2) 0.61955(8) 0.60128(9) 0.0319(4) Uani 1 1 d . . . . .
H00A H 0.0640 0.6015 0.6397 0.038 Uiso 1 1 calc R U . . .
H00B H -0.0213 0.6308 0.5860 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.0754(2) 0.57904(8) 0.49642(9) 0.0316(4) Uani 1 1 d . . . . .
C00R C 0.0857(2) 0.66080(9) 0.38196(9) 0.0362(4) Uani 1 1 d . . . . .
C00S C -0.0262(2) 0.61858(9) 0.46705(9) 0.0346(4) Uani 1 1 d . . . . .
H00C H -0.0864 0.6012 0.4353 0.041 Uiso 1 1 calc R U . . .
H00D H -0.0870 0.6315 0.4973 0.041 Uiso 1 1 calc R U . . .
C00T C 0.0243(2) 0.72154(8) 0.53269(9) 0.0336(4) Uani 1 1 d . . . . .
H00E H -0.0110 0.7574 0.5340 0.040 Uiso 1 1 calc R U . . .
H00F H -0.0540 0.6982 0.5398 0.040 Uiso 1 1 calc R U . . .
C00U C 0.0690(2) 0.71112(8) 0.46999(9) 0.0327(4) Uani 1 1 d . . . . .
C00V C 0.1298(2) 0.75075(9) 0.43924(10) 0.0359(4) Uani 1 1 d . . . . .
C00W C 0.1224(2) 0.53874(8) 0.46220(9) 0.0337(4) Uani 1 1 d . . . . .
C00X C 0.2168(2) 0.75719(8) 0.60360(9) 0.0346(4) Uani 1 1 d . . . . .
C00Y C 0.3425(2) 0.71047(8) 0.68167(9) 0.0344(4) Uani 1 1 d . . . . .
C00Z C 0.1543(2) 0.69939(9) 0.35300(10) 0.0392(5) Uani 1 1 d . . . . .
C010 C 0.3166(2) 0.75724(9) 0.65195(9) 0.0370(5) Uani 1 1 d . . . . .
C011 C 0.1758(2) 0.74661(9) 0.38235(10) 0.0386(5) Uani 1 1 d . . . . .
C012 C 0.7575(2) 0.67674(10) 0.65947(11) 0.0455(6) Uani 1 1 d . . . . .
C013 C 0.2611(3) 0.45962(9) 0.44131(10) 0.0424(5) Uani 1 1 d . . . . .
H01A H 0.3421 0.4714 0.4213 0.064 Uiso 1 1 calc R U . . .
H01B H 0.1841 0.4520 0.4113 0.064 Uiso 1 1 calc R U . . .
H01C H 0.2857 0.4284 0.4644 0.064 Uiso 1 1 calc R U . . .
C014 C 0.4379(2) 0.54300(9) 0.73600(8) 0.0413(5) Uani 1 1 d G . . . .
C4 C 0.5406(9) 0.5675(2) 0.7728(3) 0.106(5) Uani 0.411(10) 1 d G . P A 1
H4 H 0.5677 0.6018 0.7642 0.127 Uiso 0.411(10) 1 calc R U P A 1
C5 C 0.6036(9) 0.5419(2) 0.8223(3) 0.118(5) Uani 0.411(10) 1 d G . P A 1
H5 H 0.6738 0.5587 0.8475 0.142 Uiso 0.411(10) 1 calc R U P A 1
C01N C 0.5640(4) 0.49174(14) 0.83492(11) 0.0837(12) Uani 1 1 d G . . A .
H01D H 0.5966 0.4720 0.8689 0.100 Uiso 0.589(10) 1 calc R U P A 2
H01N H 0.6071 0.4742 0.8687 0.100 Uiso 0.411(10) 1 calc R U P A 1
C3 C 0.4613(11) 0.4672(2) 0.7981(3) 0.176(11) Uani 0.411(10) 1 d G . P A 1
H3 H 0.4342 0.4329 0.8067 0.211 Uiso 0.411(10) 1 calc R U P A 1
C2 C 0.3982(10) 0.4928(2) 0.7486(3) 0.140(8) Uani 0.411(10) 1 d G . P A 1
H2 H 0.3280 0.4761 0.7235 0.169 Uiso 0.411(10) 1 calc R U P A 1
C0 C 0.4497(8) 0.56735(19) 0.7928(2) 0.0585(18) Uani 0.589(10) 1 d . . P A 2
H0 H 0.4109 0.6007 0.7975 0.070 Uiso 0.589(10) 1 calc R U P A 2
C1 C 0.5176(9) 0.5426(2) 0.8414(2) 0.069(2) Uani 0.589(10) 1 d . . P A 2
H1 H 0.5326 0.5598 0.8787 0.083 Uiso 0.589(10) 1 calc R U P A 2
C7 C 0.5616(11) 0.4723(3) 0.7817(3) 0.109(4) Uani 0.589(10) 1 d . . P A 2
H7 H 0.6056 0.4400 0.7764 0.131 Uiso 0.589(10) 1 calc R U P A 2
C6 C 0.4967(10) 0.4971(3) 0.7320(2) 0.091(3) Uani 0.589(10) 1 d . . P A 2
H6 H 0.4946 0.4807 0.6941 0.109 Uiso 0.589(10) 1 calc R U P A 2
C015 C 0.2486(3) 0.88615(10) 0.51023(11) 0.0459(5) Uani 1 1 d . . . . .
C016 C 0.4474(3) 0.70533(10) 0.73511(10) 0.0438(5) Uani 1 1 d . . . . .
H01E H 0.4028 0.6892 0.7682 0.066 Uiso 1 1 calc R U . . .
H01F H 0.4820 0.7396 0.7474 0.066 Uiso 1 1 calc R U . . .
H01G H 0.5254 0.6838 0.7245 0.066 Uiso 1 1 calc R U . . .
C017 C 0.5366(2) 0.67468(11) 0.40527(12) 0.0509(6) Uani 1 1 d . . . . .
C018 C 0.3707(3) 0.46429(9) 0.56949(11) 0.0467(6) Uani 1 1 d . . . . .
H01H H 0.3204 0.4361 0.5873 0.070 Uiso 1 1 calc R U . . .
H01I H 0.4331 0.4809 0.6004 0.070 Uiso 1 1 calc R U . . .
H01J H 0.4255 0.4505 0.5382 0.070 Uiso 1 1 calc R U . . .
C019 C 0.6732(3) 0.70447(11) 0.61809(12) 0.0511(6) Uani 1 1 d . . . . .
H019 H 0.5962 0.6878 0.5970 0.061 Uiso 1 1 calc R U . . .
C01A C 0.4131(3) 0.65026(11) 0.48793(11) 0.0502(6) Uani 1 1 d . . . . .
H12 H 0.3819 0.6852 0.4971 0.075 Uiso 1 1 calc R U . . .
H H 0.5020 0.6431 0.5109 0.075 Uiso 1 1 calc R U . . .
HA H 0.3433 0.6251 0.4986 0.075 Uiso 1 1 calc R U . . .
C01B C 0.2449(3) 0.79196(11) 0.35527(11) 0.0504(6) Uani 1 1 d . . . . .
H01K H 0.1915 0.8234 0.3619 0.076 Uiso 1 1 calc R U . . .
H01L H 0.2484 0.7863 0.3122 0.076 Uiso 1 1 calc R U . . .
H01M H 0.3399 0.7958 0.3741 0.076 Uiso 1 1 calc R U . . .
C01C C 0.2051(3) 0.68968(11) 0.29200(10) 0.0490(6) Uani 1 1 d . . . . .
H01O H 0.3010 0.6767 0.2966 0.074 Uiso 1 1 calc R U . . .
H01P H 0.2023 0.7220 0.2692 0.074 Uiso 1 1 calc R U . . .
H01Q H 0.1449 0.6641 0.2707 0.074 Uiso 1 1 calc R U . . .
C01D C 0.3910(3) 0.80640(10) 0.67120(11) 0.0486(6) Uani 1 1 d . . . . .
H01R H 0.4849 0.8062 0.6573 0.073 Uiso 1 1 calc R U . . .
H01S H 0.3975 0.8089 0.7149 0.073 Uiso 1 1 calc R U . . .
H01T H 0.3389 0.8361 0.6539 0.073 Uiso 1 1 calc R U . . .
C01E C 0.8703(3) 0.70227(12) 0.69051(12) 0.0525(7) Uani 1 1 d . . . . .
C01F C 0.5797(3) 0.65856(13) 0.35172(14) 0.0630(7) Uani 1 1 d . U . . .
C01G C 0.5985(3) 0.71755(12) 0.43412(15) 0.0599(7) Uani 1 1 d . . . . .
H13 H 0.5656 0.7289 0.4707 0.072 Uiso 1 1 calc R U . . .
C01H C 0.0416(3) 0.53152(11) 0.28511(11) 0.0568(7) Uani 1 1 d . . . . .
C01I C 0.8955(3) 0.75380(13) 0.67771(14) 0.0655(9) Uani 1 1 d . . . . .
H17 H 0.9733 0.7706 0.6979 0.079 Uiso 1 1 calc R U . . .
C01J C 0.6988(3) 0.75607(12) 0.60669(14) 0.0602(7) Uani 1 1 d . . . . .
H18 H 0.6390 0.7743 0.5782 0.072 Uiso 1 1 calc R U . . .
C01K C 0.8104(3) 0.78123(13) 0.63640(16) 0.0668(9) Uani 1 1 d . . . . .
C01L C 0.2472(5) 0.99237(13) 0.49983(17) 0.0833(11) Uani 1 1 d . . . . .
H01U H 0.2463 1.0289 0.4963 0.100 Uiso 1 1 calc R U . . .
C01M C 0.7075(3) 0.74409(14) 0.41047(16) 0.0725(9) Uani 1 1 d . U . . .
C01O C 1.0507(3) 0.69827(18) 0.76947(14) 0.0828(12) Uani 1 1 d . . . . .
H19 H 1.1181 0.7149 0.7452 0.124 Uiso 1 1 calc R U . . .
HB H 1.0989 0.6731 0.7963 0.124 Uiso 1 1 calc R U . . .
HC H 1.0064 0.7245 0.7931 0.124 Uiso 1 1 calc R U . . .
C01P C 0.6929(4) 0.68406(16) 0.32850(16) 0.0790(9) Uani 1 1 d . U . . .
H14 H 0.7279 0.6728 0.2923 0.095 Uiso 1 1 calc R U . . .
C01Q C 0.7526(3) 0.72631(16) 0.35985(18) 0.0804(9) Uani 1 1 d . U . . .
H15 H 0.8293 0.7432 0.3442 0.096 Uiso 1 1 calc R U . . .
C01R C 0.1605(4) 0.91537(12) 0.54137(17) 0.0797(10) Uani 1 1 d . . . . .
H01V H 0.0983 0.8992 0.5663 0.096 Uiso 1 1 calc R U . . .
C01S C 0.3356(4) 0.91090(13) 0.47334(18) 0.0779(10) Uani 1 1 d . . . . .
H01W H 0.3974 0.8913 0.4514 0.094 Uiso 1 1 calc R U . . .
C01T C 0.0852(4) 0.48255(16) 0.27193(15) 0.0844(11) Uani 1 1 d . . . . .
H01X H 0.1553 0.4662 0.2976 0.101 Uiso 1 1 calc R U . . .
C01U C 0.3328(5) 0.96411(15) 0.4684(2) 0.0933(13) Uani 1 1 d . . . . .
H01Y H 0.3920 0.9809 0.4426 0.112 Uiso 1 1 calc R U . . .
C01V C 0.7679(4) 0.79333(17) 0.44106(18) 0.0861(12) Uani 1 1 d D . . . .
HD H 0.7950 0.7857 0.4836 0.103 Uiso 0.455(11) 1 calc R U P B 2
HE H 0.8533 0.8034 0.4221 0.103 Uiso 0.455(11) 1 calc R U P B 2
H16 H 0.8707 0.7902 0.4435 0.103 Uiso 0.545(11) 1 calc R U P B 1
HF H 0.7404 0.7932 0.4826 0.103 Uiso 0.545(11) 1 calc R U P B 1
C01W C 0.1630(6) 0.96877(14) 0.53617(19) 0.1009(15) Uani 1 1 d . . . . .
H01Z H 0.1039 0.9890 0.5588 0.121 Uiso 1 1 calc R U . . .
C01X C 0.8396(5) 0.83806(16) 0.6225(2) 0.1093(16) Uani 1 1 d . U . . .
H20 H 0.9245 0.8490 0.6472 0.131 Uiso 1 1 calc R U . . .
HG H 0.8595 0.8409 0.5801 0.131 Uiso 1 1 calc R U . . .
C01Y C 0.0280(6) 0.45698(18) 0.22173(19) 0.1068(15) Uani 1 1 d . . . . .
H01 H 0.0587 0.4232 0.2129 0.128 Uiso 1 1 calc R U . . .
C01Z C 0.7298(5) 0.87245(17) 0.6331(2) 0.0998(13) Uani 1 1 d . U . . .
H21 H 0.7150 0.8769 0.6741 0.120 Uiso 1 1 calc R U . . .
C8 C -0.0858(12) 0.5523(3) 0.2553(4) 0.070(2) Uani 0.64(2) 1 d . . P C 2
H8 H -0.1275 0.5826 0.2697 0.085 Uiso 0.64(2) 1 calc R U P C 2
C021 C -0.0721(8) 0.4803(2) 0.1852(2) 0.138(2) Uani 1 1 d . . . . .
H02A H -0.0964 0.4669 0.1463 0.166 Uiso 0.64(2) 1 calc R U P C 2
H021 H -0.1454 0.4624 0.1632 0.166 Uiso 0.36(2) 1 calc R U P C 1
C12 C 0.6805(8) 0.8324(3) 0.4379(3) 0.053(2) Uani 0.455(11) 1 d D . P B 2
H12A H 0.5846 0.8252 0.4412 0.064 Uiso 0.455(11) 1 calc R U P B 2
C026 C 0.6496(8) 0.8978(2) 0.5983(3) 0.160(3) Uani 1 1 d . . . . .
H02B H 0.6569 0.8958 0.5564 0.192 Uiso 1 1 calc R U . . .
H02C H 0.5808 0.9193 0.6135 0.192 Uiso 1 1 calc R U . . .
C9 C -0.1439(13) 0.5272(4) 0.2061(5) 0.096(3) Uani 0.64(2) 1 d . . P C 2
H9 H -0.2280 0.5392 0.1856 0.115 Uiso 0.64(2) 1 calc R U P C 2
C13 C 0.7198(16) 0.8844(4) 0.4298(7) 0.152(7) Uani 0.455(11) 1 d D . P B 2
H13A H 0.8148 0.8928 0.4263 0.182 Uiso 0.455(11) 1 calc R U P B 2
H13B H 0.6512 0.9108 0.4279 0.182 Uiso 0.455(11) 1 calc R U P B 2
C10 C -0.016(3) 0.5563(5) 0.2376(7) 0.075(5) Uani 0.36(2) 1 d . . P C 1
H10 H -0.0311 0.5925 0.2397 0.090 Uiso 0.36(2) 1 calc R U P C 1
C11 C -0.056(3) 0.5296(6) 0.1837(7) 0.101(8) Uani 0.36(2) 1 d . . P C 1
H11 H -0.0713 0.5478 0.1471 0.121 Uiso 0.36(2) 1 calc R U P C 1
C14 C 0.7300(9) 0.8476(4) 0.4141(4) 0.096(4) Uani 0.545(11) 1 d D . P B 1
H14A H 0.6350 0.8579 0.4095 0.115 Uiso 0.545(11) 1 calc R U P B 1
C15 C 0.8211(11) 0.8774(3) 0.3985(5) 0.127(5) Uani 0.545(11) 1 d D . P B 1
H15A H 0.9163 0.8675 0.4029 0.152 Uiso 0.545(11) 1 calc R U P B 1
H15B H 0.7956 0.9102 0.3822 0.152 Uiso 0.545(11) 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 1.4696(15) . ?
P001 O005 1.5781(15) . ?
P001 O006 1.5848(15) . ?
P001 C014 1.7729(17) . ?
P002 O007 1.5868(16) . ?
P002 O009 1.5917(16) . ?
P002 O00B 1.4597(18) . ?
P002 C015 1.783(3) . ?
P003 O008 1.5883(17) . ?
P003 O00A 1.5821(17) . ?
P003 O00D 1.4632(19) . ?
P003 C01H 1.780(3) . ?
O005 C00H 1.416(2) . ?
O006 C00N 1.412(2) . ?
O007 C00V 1.416(3) . ?
O008 C00W 1.417(2) . ?
O009 C00X 1.415(3) . ?
O00A C00R 1.410(3) . ?
O00C H00H 0.8400 . ?
O00C C012 1.357(3) . ?
O00E C017 1.365(3) . ?
O00E C01A 1.421(3) . ?
O00F C01E 1.362(4) . ?
O00F C01O 1.432(3) . ?
O00G H00G 0.8400 . ?
O00G C01F 1.370(4) . ?
C00H C00I 1.393(3) . ?
C00H C00L 1.390(3) . ?
C00I C00P 1.522(3) . ?
C00I C00Q 1.410(3) . ?
C00J C00M 1.405(3) . ?
C00J C00N 1.391(3) . ?
C00J C00P 1.529(3) . ?
C00K C00R 1.393(3) . ?
C00K C00S 1.519(3) . ?
C00K C00U 1.398(3) . ?
C00L C00O 1.399(3) . ?
C00L C018 1.504(3) . ?
C00M C00T 1.524(3) . ?
C00M C00X 1.393(3) . ?
C00N C00Y 1.387(3) . ?
C00O C00W 1.386(3) . ?
C00O C013 1.504(3) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q C00S 1.528(3) . ?
C00Q C00W 1.393(3) . ?
C00R C00Z 1.388(3) . ?
C00S H00C 0.9900 . ?
C00S H00D 0.9900 . ?
C00T H00E 0.9900 . ?
C00T H00F 0.9900 . ?
C00T C00U 1.528(3) . ?
C00U C00V 1.392(3) . ?
C00V C011 1.389(3) . ?
C00X C010 1.390(3) . ?
C00Y C010 1.396(3) . ?
C00Y C016 1.509(3) . ?
C00Z C011 1.397(3) . ?
C00Z C01C 1.512(3) . ?
C010 C01D 1.507(3) . ?
C011 C01B 1.503(3) . ?
C012 C019 1.384(4) . ?
C012 C01E 1.407(3) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 C4 1.3900 . ?
C014 C2 1.3900 . ?
C014 C0 1.418(5) . ?
C014 C6 1.322(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C01N 1.3900 . ?
C01N H01D 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C3 1.3900 . ?
C01N C1 1.401(7) . ?
C01N C7 1.295(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C0 H0 0.9500 . ?
C0 C1 1.384(7) . ?
C1 H1 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.390(7) . ?
C6 H6 0.9500 . ?
C015 C01R 1.370(4) . ?
C015 C01S 1.383(4) . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C016 H01G 0.9800 . ?
C017 C01F 1.368(4) . ?
C017 C01G 1.394(4) . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01J 1.387(4) . ?
C01A H12 0.9800 . ?
C01A H 0.9800 . ?
C01A HA 0.9800 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01C H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01C H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01E C01I 1.391(4) . ?
C01F C01P 1.410(5) . ?
C01G H13 0.9500 . ?
C01G C01M 1.396(4) . ?
C01H C01T 1.376(5) . ?
C01H C8 1.452(9) . ?
C01H C10 1.328(12) . ?
C01I H17 0.9500 . ?
C01I C01K 1.382(5) . ?
C01J H18 0.9500 . ?
C01J C01K 1.381(4) . ?
C01K C01X 1.535(5) . ?
C01L H01U 0.9500 . ?
C01L C01U 1.344(6) . ?
C01L C01W 1.343(6) . ?
C01M C01Q 1.331(6) . ?
C01M C01V 1.540(5) . ?
C01O H19 0.9800 . ?
C01O HB 0.9800 . ?
C01O HC 0.9800 . ?
C01P H14 0.9500 . ?
C01P C01Q 1.399(6) . ?
C01Q H15 0.9500 . ?
C01R H01V 0.9500 . ?
C01R C01W 1.389(5) . ?
C01S H01W 0.9500 . ?
C01S C01U 1.383(5) . ?
C01T H01X 0.9500 . ?
C01T C01Y 1.382(5) . ?
C01U H01Y 0.9500 . ?
C01V HD 0.9900 . ?
C01V HE 0.9900 . ?
C01V H16 0.9900 . ?
C01V HF 0.9900 . ?
C01V C12 1.314(8) . ?
C01V C14 1.561(11) . ?
C01W H01Z 0.9500 . ?
C01X H20 0.9900 . ?
C01X HG 0.9900 . ?
C01X C01Z 1.417(7) . ?
C01Y H01 0.9500 . ?
C01Y C021 1.356(8) . ?
C01Z H21 0.9500 . ?
C01Z C026 1.242(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(10) . ?
C021 H02A 0.9500 . ?
C021 H021 0.9500 . ?
C021 C9 1.493(13) . ?
C021 C11 1.285(16) . ?
C12 H12A 0.9500 . ?
C12 C13 1.415(12) . ?
C026 H02B 0.9500 . ?
C026 H02C 0.9500 . ?
C9 H9 0.9500 . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.419(16) . ?
C11 H11 0.9500 . ?
C14 H14A 0.9500 . ?
C14 C15 1.240(12) . ?
C15 H15A 0.9500 . ?
C15 H15B 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 O005 113.60(8) . . ?
O004 P001 O006 113.34(9) . . ?
O004 P001 C014 115.99(10) . . ?
O005 P001 O006 104.80(8) . . ?
O005 P001 C014 104.47(10) . . ?
O006 P001 C014 103.41(9) . . ?
O007 P002 O009 103.74(9) . . ?
O007 P002 C015 102.33(10) . . ?
O009 P002 C015 102.85(11) . . ?
O00B P002 O007 114.59(10) . . ?
O00B P002 O009 115.20(10) . . ?
O00B P002 C015 116.35(12) . . ?
O008 P003 C01H 102.66(11) . . ?
O00A P003 O008 104.69(9) . . ?
O00A P003 C01H 102.24(12) . . ?
O00D P003 O008 113.83(10) . . ?
O00D P003 O00A 115.60(10) . . ?
O00D P003 C01H 116.15(13) . . ?
C00H O005 P001 121.97(12) . . ?
C00N O006 P001 119.51(12) . . ?
C00V O007 P002 122.90(13) . . ?
C00W O008 P003 121.19(13) . . ?
C00X O009 P002 118.86(13) . . ?
C00R O00A P003 125.55(13) . . ?
C012 O00C H00H 109.5 . . ?
C017 O00E C01A 116.6(2) . . ?
C01E O00F C01O 116.9(3) . . ?
C01F O00G H00G 109.5 . . ?
C00I C00H O005 119.09(18) . . ?
C00L C00H O005 115.61(18) . . ?
C00L C00H C00I 125.16(19) . . ?
C00H C00I C00P 119.61(18) . . ?
C00H C00I C00Q 117.13(19) . . ?
C00Q C00I C00P 123.12(18) . . ?
C00M C00J C00P 123.00(18) . . ?
C00N C00J C00M 116.84(19) . . ?
C00N C00J C00P 119.92(18) . . ?
C00R C00K C00S 119.6(2) . . ?
C00R C00K C00U 117.3(2) . . ?
C00U C00K C00S 123.09(19) . . ?
C00H C00L C00O 117.62(19) . . ?
C00H C00L C018 120.61(19) . . ?
C00O C00L C018 121.7(2) . . ?
C00J C00M C00T 123.29(19) . . ?
C00X C00M C00J 117.42(19) . . ?
C00X C00M C00T 119.18(19) . . ?
C00J C00N O006 118.85(18) . . ?
C00Y C00N O006 115.37(18) . . ?
C00Y C00N C00J 125.61(19) . . ?
C00L C00O C013 121.9(2) . . ?
C00W C00O C00L 117.48(19) . . ?
C00W C00O C013 120.61(19) . . ?
C00I C00P C00J 117.30(16) . . ?
C00I C00P H00A 108.0 . . ?
C00I C00P H00B 108.0 . . ?
C00J C00P H00A 108.0 . . ?
C00J C00P H00B 108.0 . . ?
H00A C00P H00B 107.2 . . ?
C00I C00Q C00S 123.46(19) . . ?
C00W C00Q C00I 117.21(19) . . ?
C00W C00Q C00S 119.32(18) . . ?
C00K C00R O00A 118.7(2) . . ?
C00Z C00R O00A 116.16(19) . . ?
C00Z C00R C00K 124.9(2) . . ?
C00K C00S C00Q 113.63(16) . . ?
C00K C00S H00C 108.8 . . ?
C00K C00S H00D 108.8 . . ?
C00Q C00S H00C 108.8 . . ?
C00Q C00S H00D 108.8 . . ?
H00C C00S H00D 107.7 . . ?
C00M C00T H00E 108.4 . . ?
C00M C00T H00F 108.4 . . ?
C00M C00T C00U 115.50(16) . . ?
H00E C00T H00F 107.5 . . ?
C00U C00T H00E 108.4 . . ?
C00U C00T H00F 108.4 . . ?
C00K C00U C00T 123.30(19) . . ?
C00V C00U C00K 117.46(19) . . ?
C00V C00U C00T 119.14(19) . . ?
C00U C00V O007 118.90(19) . . ?
C011 C00V O007 115.70(19) . . ?
C011 C00V C00U 125.2(2) . . ?
C00O C00W O008 116.39(18) . . ?
C00O C00W C00Q 125.32(19) . . ?
C00Q C00W O008 118.15(18) . . ?
C00M C00X O009 118.70(18) . . ?
C010 C00X O009 115.90(19) . . ?
C010 C00X C00M 125.3(2) . . ?
C00N C00Y C010 117.57(19) . . ?
C00N C00Y C016 119.8(2) . . ?
C010 C00Y C016 122.6(2) . . ?
C00R C00Z C011 117.9(2) . . ?
C00R C00Z C01C 120.3(2) . . ?
C011 C00Z C01C 121.8(2) . . ?
C00X C010 C00Y 117.3(2) . . ?
C00X C010 C01D 120.5(2) . . ?
C00Y C010 C01D 122.3(2) . . ?
C00V C011 C00Z 117.1(2) . . ?
C00V C011 C01B 119.7(2) . . ?
C00Z C011 C01B 123.2(2) . . ?
O00C C012 C019 123.9(2) . . ?
O00C C012 C01E 117.7(3) . . ?
C019 C012 C01E 118.4(3) . . ?
C00O C013 H01A 109.5 . . ?
C00O C013 H01B 109.5 . . ?
C00O C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C4 C014 P001 117.01(16) . . ?
C4 C014 C2 120.0 . . ?
C2 C014 P001 122.80(16) . . ?
C0 C014 P001 121.5(2) . . ?
C6 C014 P001 120.5(3) . . ?
C6 C014 C0 117.2(3) . . ?
C014 C4 H4 120.0 . . ?
C5 C4 C014 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C01N 120.0 . . ?
C01N C5 H5 120.0 . . ?
C5 C01N H01N 120.0 . . ?
C3 C01N C5 120.0 . . ?
C3 C01N H01N 120.0 . . ?
C1 C01N H01D 120.7 . . ?
C7 C01N H01D 120.7 . . ?
C7 C01N C1 118.6(3) . . ?
C01N C3 H3 120.0 . . ?
C01N C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C014 C2 H2 120.0 . . ?
C3 C2 C014 120.0 . . ?
C3 C2 H2 120.0 . . ?
C014 C0 H0 120.0 . . ?
C1 C0 C014 120.0(4) . . ?
C1 C0 H0 120.0 . . ?
C01N C1 H1 120.4 . . ?
C0 C1 C01N 119.2(4) . . ?
C0 C1 H1 120.4 . . ?
C01N C7 H7 118.9 . . ?
C01N C7 C6 122.2(5) . . ?
C6 C7 H7 118.9 . . ?
C014 C6 C7 122.0(5) . . ?
C014 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C01R C015 P002 123.2(2) . . ?
C01R C015 C01S 118.7(3) . . ?
C01S C015 P002 118.1(2) . . ?
C00Y C016 H01E 109.5 . . ?
C00Y C016 H01F 109.5 . . ?
C00Y C016 H01G 109.5 . . ?
H01E C016 H01F 109.5 . . ?
H01E C016 H01G 109.5 . . ?
H01F C016 H01G 109.5 . . ?
O00E C017 C01F 114.9(3) . . ?
O00E C017 C01G 124.9(3) . . ?
C01F C017 C01G 120.2(3) . . ?
C00L C018 H01H 109.5 . . ?
C00L C018 H01I 109.5 . . ?
C00L C018 H01J 109.5 . . ?
H01H C018 H01I 109.5 . . ?
H01H C018 H01J 109.5 . . ?
H01I C018 H01J 109.5 . . ?
C012 C019 H019 119.3 . . ?
C012 C019 C01J 121.4(3) . . ?
C01J C019 H019 119.3 . . ?
O00E C01A H12 109.5 . . ?
O00E C01A H 109.5 . . ?
O00E C01A HA 109.5 . . ?
H12 C01A H 109.5 . . ?
H12 C01A HA 109.5 . . ?
H C01A HA 109.5 . . ?
C011 C01B H01K 109.5 . . ?
C011 C01B H01L 109.5 . . ?
C011 C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C00Z C01C H01O 109.5 . . ?
C00Z C01C H01P 109.5 . . ?
C00Z C01C H01Q 109.5 . . ?
H01O C01C H01P 109.5 . . ?
H01O C01C H01Q 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
C010 C01D H01R 109.5 . . ?
C010 C01D H01S 109.5 . . ?
C010 C01D H01T 109.5 . . ?
H01R C01D H01S 109.5 . . ?
H01R C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
O00F C01E C012 114.7(3) . . ?
O00F C01E C01I 126.0(2) . . ?
C01I C01E C012 119.3(3) . . ?
O00G C01F C01P 120.7(3) . . ?
C017 C01F O00G 120.6(3) . . ?
C017 C01F C01P 118.7(4) . . ?
C017 C01G H13 119.3 . . ?
C017 C01G C01M 121.5(3) . . ?
C01M C01G H13 119.3 . . ?
C01T C01H P003 118.6(2) . . ?
C01T C01H C8 120.3(4) . . ?
C8 C01H P003 119.9(4) . . ?
C10 C01H P003 123.5(5) . . ?
C10 C01H C01T 112.8(8) . . ?
C01E C01I H17 119.1 . . ?
C01K C01I C01E 121.9(3) . . ?
C01K C01I H17 119.1 . . ?
C019 C01J H18 119.7 . . ?
C01K C01J C019 120.6(3) . . ?
C01K C01J H18 119.7 . . ?
C01I C01K C01X 121.3(3) . . ?
C01J C01K C01I 118.5(3) . . ?
C01J C01K C01X 120.2(4) . . ?
C01U C01L H01U 120.1 . . ?
C01W C01L H01U 120.1 . . ?
C01W C01L C01U 119.8(3) . . ?
C01G C01M C01V 120.5(3) . . ?
C01Q C01M C01G 117.5(4) . . ?
C01Q C01M C01V 122.0(3) . . ?
O00F C01O H19 109.5 . . ?
O00F C01O HB 109.5 . . ?
O00F C01O HC 109.5 . . ?
H19 C01O HB 109.5 . . ?
H19 C01O HC 109.5 . . ?
HB C01O HC 109.5 . . ?
C01F C01P H14 120.7 . . ?
C01Q C01P C01F 118.6(3) . . ?
C01Q C01P H14 120.7 . . ?
C01M C01Q C01P 123.4(3) . . ?
C01M C01Q H15 118.3 . . ?
C01P C01Q H15 118.3 . . ?
C015 C01R H01V 120.3 . . ?
C015 C01R C01W 119.5(3) . . ?
C01W C01R H01V 120.3 . . ?
C015 C01S H01W 120.0 . . ?
C015 C01S C01U 120.1(4) . . ?
C01U C01S H01W 120.0 . . ?
C01H C01T H01X 119.7 . . ?
C01H C01T C01Y 120.6(4) . . ?
C01Y C01T H01X 119.7 . . ?
C01L C01U C01S 120.7(4) . . ?
C01L C01U H01Y 119.7 . . ?
C01S C01U H01Y 119.7 . . ?
C01M C01V HD 108.9 . . ?
C01M C01V HE 108.9 . . ?
C01M C01V H16 107.2 . . ?
C01M C01V HF 107.2 . . ?
C01M C01V C14 120.3(4) . . ?
HD C01V HE 107.7 . . ?
H16 C01V HF 106.9 . . ?
C12 C01V C01M 113.4(4) . . ?
C12 C01V HD 108.9 . . ?
C12 C01V HE 108.9 . . ?
C14 C01V H16 107.2 . . ?
C14 C01V HF 107.2 . . ?
C01L C01W C01R 121.3(4) . . ?
C01L C01W H01Z 119.3 . . ?
C01R C01W H01Z 119.3 . . ?
C01K C01X H20 108.6 . . ?
C01K C01X HG 108.6 . . ?
H20 C01X HG 107.6 . . ?
C01Z C01X C01K 114.7(3) . . ?
C01Z C01X H20 108.6 . . ?
C01Z C01X HG 108.6 . . ?
C01T C01Y H01 120.1 . . ?
C021 C01Y C01T 119.7(4) . . ?
C021 C01Y H01 120.1 . . ?
C01X C01Z H21 114.2 . . ?
C026 C01Z C01X 131.5(6) . . ?
C026 C01Z H21 114.2 . . ?
C01H C8 H8 120.9 . . ?
C9 C8 C01H 118.2(7) . . ?
C9 C8 H8 120.9 . . ?
C01Y C021 H02A 120.1 . . ?
C01Y C021 H021 123.9 . . ?
C01Y C021 C9 119.8(4) . . ?
C9 C021 H02A 120.1 . . ?
C11 C021 C01Y 112.3(10) . . ?
C11 C021 H021 123.9 . . ?
C01V C12 H12A 117.9 . . ?
C01V C12 C13 124.2(8) . . ?
C13 C12 H12A 117.9 . . ?
C01Z C026 H02B 120.0 . . ?
C01Z C026 H02C 120.0 . . ?
H02B C026 H02C 120.0 . . ?
C8 C9 C021 118.2(7) . . ?
C8 C9 H9 120.9 . . ?
C021 C9 H9 120.9 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C01H C10 H10 119.5 . . ?
C01H C10 C11 121.0(12) . . ?
C11 C10 H10 119.5 . . ?
C021 C11 C10 119.2(11) . . ?
C021 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C01V C14 H14A 119.3 . . ?
C15 C14 C01V 121.4(8) . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 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 O005 C00H C00I -78.7(2) . . . . ?
P001 O005 C00H C00L 105.31(18) . . . . ?
P001 O006 C00N C00J 78.2(2) . . . . ?
P001 O006 C00N C00Y -106.21(18) . . . . ?
P001 C014 C4 C5 -175.08(17) . . . . ?
P001 C014 C2 C3 174.78(18) . . . . ?
P001 C014 C0 C1 -171.4(5) . . . . ?
P001 C014 C6 C7 173.1(7) . . . . ?
P002 O007 C00V C00U 82.0(2) . . . . ?
P002 O007 C00V C011 -102.58(19) . . . . ?
P002 O009 C00X C00M -81.7(2) . . . . ?
P002 O009 C00X C010 102.02(19) . . . . ?
P002 C015 C01R C01W 179.2(3) . . . . ?
P002 C015 C01S C01U 179.5(3) . . . . ?
P003 O008 C00W C00O -97.3(2) . . . . ?
P003 O008 C00W C00Q 86.8(2) . . . . ?
P003 O00A C00R C00K -83.8(2) . . . . ?
P003 O00A C00R C00Z 101.6(2) . . . . ?
P003 C01H C01T C01Y -178.0(3) . . . . ?
P003 C01H C8 C9 179.2(6) . . . . ?
P003 C01H C10 C11 168.2(12) . . . . ?
O004 P001 O005 C00H -29.99(18) . . . . ?
O004 P001 O006 C00N 29.41(17) . . . . ?
O004 P001 C014 C4 54.7(6) . . . . ?
O004 P001 C014 C2 -120.2(6) . . . . ?
O004 P001 C014 C0 103.4(4) . . . . ?
O004 P001 C014 C6 -66.2(6) . . . . ?
O005 P001 O006 C00N -95.00(15) . . . . ?
O005 P001 C014 C4 -179.5(6) . . . . ?
O005 P001 C014 C2 5.6(6) . . . . ?
O005 P001 C014 C0 -130.8(4) . . . . ?
O005 P001 C014 C6 59.7(6) . . . . ?
O005 C00H C00I C00P 1.9(3) . . . . ?
O005 C00H C00I C00Q -173.94(16) . . . . ?
O005 C00H C00L C00O 172.89(17) . . . . ?
O005 C00H C00L C018 -5.5(3) . . . . ?
O006 P001 O005 C00H 94.25(15) . . . . ?
O006 P001 C014 C4 -70.0(6) . . . . ?
O006 P001 C014 C2 115.1(6) . . . . ?
O006 P001 C014 C0 -21.3(4) . . . . ?
O006 P001 C014 C6 169.1(6) . . . . ?
O006 C00N C00Y C010 -175.25(17) . . . . ?
O006 C00N C00Y C016 2.8(3) . . . . ?
O007 P002 O009 C00X 93.47(16) . . . . ?
O007 P002 C015 C01R 86.6(3) . . . . ?
O007 P002 C015 C01S -92.8(3) . . . . ?
O007 C00V C011 C00Z -172.48(18) . . . . ?
O007 C00V C011 C01B 7.4(3) . . . . ?
O008 P003 O00A C00R 85.12(18) . . . . ?
O008 P003 C01H C01T -72.2(3) . . . . ?
O008 P003 C01H C8 95.3(6) . . . . ?
O008 P003 C01H C10 134.8(16) . . . . ?
O009 P002 O007 C00V -92.29(16) . . . . ?
O009 P002 C015 C01R -20.8(3) . . . . ?
O009 P002 C015 C01S 159.8(2) . . . . ?
O009 C00X C010 C00Y 178.03(18) . . . . ?
O009 C00X C010 C01D -1.2(3) . . . . ?
O00A P003 O008 C00W -86.94(17) . . . . ?
O00A P003 C01H C01T 179.5(3) . . . . ?
O00A P003 C01H C8 -13.0(6) . . . . ?
O00A P003 C01H C10 26.5(16) . . . . ?
O00A C00R C00Z C011 169.48(18) . . . . ?
O00A C00R C00Z C01C -11.3(3) . . . . ?
O00B P002 O007 C00V 34.14(19) . . . . ?
O00B P002 O009 C00X -32.58(19) . . . . ?
O00B P002 C015 C01R -147.7(3) . . . . ?
O00B P002 C015 C01S 32.9(3) . . . . ?
O00C C012 C019 C01J 178.8(2) . . . . ?
O00C C012 C01E O00F 0.6(3) . . . . ?
O00C C012 C01E C01I -179.9(2) . . . . ?
O00D P003 O008 C00W 40.22(19) . . . . ?
O00D P003 O00A C00R -40.9(2) . . . . ?
O00D P003 C01H C01T 52.7(3) . . . . ?
O00D P003 C01H C8 -139.8(6) . . . . ?
O00D P003 C01H C10 -100.3(16) . . . . ?
O00E C017 C01F O00G 1.9(4) . . . . ?
O00E C017 C01F C01P -177.1(2) . . . . ?
O00E C017 C01G C01M 179.3(2) . . . . ?
O00F C01E C01I C01K -178.7(2) . . . . ?
O00G C01F C01P C01Q 178.1(3) . . . . ?
C00H C00I C00P C00J 87.1(2) . . . . ?
C00H C00I C00Q C00S -179.60(18) . . . . ?
C00H C00I C00Q C00W 0.9(3) . . . . ?
C00H C00L C00O C00W 1.3(3) . . . . ?
C00H C00L C00O C013 -177.85(19) . . . . ?
C00I C00H C00L C00O -2.8(3) . . . . ?
C00I C00H C00L C018 178.7(2) . . . . ?
C00I C00Q C00S C00K 91.3(2) . . . . ?
C00I C00Q C00W O008 173.03(17) . . . . ?
C00I C00Q C00W C00O -2.4(3) . . . . ?
C00J C00M C00T C00U -91.0(2) . . . . ?
C00J C00M C00X O009 -176.75(17) . . . . ?
C00J C00M C00X C010 -0.8(3) . . . . ?
C00J C00N C00Y C010 0.0(3) . . . . ?
C00J C00N C00Y C016 178.00(19) . . . . ?
C00K C00R C00Z C011 -4.8(3) . . . . ?
C00K C00R C00Z C01C 174.5(2) . . . . ?
C00K C00U C00V O007 171.02(17) . . . . ?
C00K C00U C00V C011 -3.9(3) . . . . ?
C00L C00H C00I C00P 177.49(18) . . . . ?
C00L C00H C00I C00Q 1.6(3) . . . . ?
C00L C00O C00W O008 -174.28(18) . . . . ?
C00L C00O C00W C00Q 1.2(3) . . . . ?
C00M C00J C00N O006 176.27(17) . . . . ?
C00M C00J C00N C00Y 1.2(3) . . . . ?
C00M C00J C00P C00I 94.3(2) . . . . ?
C00M C00T C00U C00K 97.8(2) . . . . ?
C00M C00T C00U C00V -85.9(2) . . . . ?
C00M C00X C010 C00Y 2.0(3) . . . . ?
C00M C00X C010 C01D -177.2(2) . . . . ?
C00N C00J C00M C00T -176.86(17) . . . . ?
C00N C00J C00M C00X -0.8(3) . . . . ?
C00N C00J C00P C00I -91.6(2) . . . . ?
C00N C00Y C010 C00X -1.5(3) . . . . ?
C00N C00Y C010 C01D 177.7(2) . . . . ?
C00P C00I C00Q C00S 4.7(3) . . . . ?
C00P C00I C00Q C00W -174.75(18) . . . . ?
C00P C00J C00M C00T -2.6(3) . . . . ?
C00P C00J C00M C00X 173.53(18) . . . . ?
C00P C00J C00N O006 1.8(3) . . . . ?
C00P C00J C00N C00Y -173.27(19) . . . . ?
C00Q C00I C00P C00J -97.3(2) . . . . ?
C00R C00K C00S C00Q 85.9(2) . . . . ?
C00R C00K C00U C00T 177.20(18) . . . . ?
C00R C00K C00U C00V 0.9(3) . . . . ?
C00R C00Z C011 C00V 1.7(3) . . . . ?
C00R C00Z C011 C01B -178.2(2) . . . . ?
C00S C00K C00R O00A 7.5(3) . . . . ?
C00S C00K C00R C00Z -178.40(19) . . . . ?
C00S C00K C00U C00T -0.9(3) . . . . ?
C00S C00K C00U C00V -177.23(17) . . . . ?
C00S C00Q C00W O008 -6.5(3) . . . . ?
C00S C00Q C00W C00O 178.12(19) . . . . ?
C00T C00M C00X O009 -0.5(3) . . . . ?
C00T C00M C00X C010 175.43(19) . . . . ?
C00T C00U C00V O007 -5.5(3) . . . . ?
C00T C00U C00V C011 179.61(19) . . . . ?
C00U C00K C00R O00A -170.69(17) . . . . ?
C00U C00K C00R C00Z 3.4(3) . . . . ?
C00U C00K C00S C00Q -96.0(2) . . . . ?
C00U C00V C011 C00Z 2.6(3) . . . . ?
C00U C00V C011 C01B -177.5(2) . . . . ?
C00W C00Q C00S C00K -89.2(2) . . . . ?
C00X C00M C00T C00U 92.9(2) . . . . ?
C012 C019 C01J C01K 0.3(4) . . . . ?
C012 C01E C01I C01K 1.8(4) . . . . ?
C013 C00O C00W O008 4.9(3) . . . . ?
C013 C00O C00W C00Q -179.6(2) . . . . ?
C014 P001 O005 C00H -157.34(15) . . . . ?
C014 P001 O006 C00N 155.81(15) . . . . ?
C014 C4 C5 C01N 0.0 . . . . ?
C014 C0 C1 C01N -5.2(9) . . . . ?
C4 C014 C2 C3 0.0 . . . . ?
C4 C5 C01N C3 0.0 . . . . ?
C5 C01N C3 C2 0.0 . . . . ?
C01N C3 C2 C014 0.0 . . . . ?
C01N C7 C6 C014 2.4(15) . . . . ?
C2 C014 C4 C5 0.0 . . . . ?
C0 C014 C6 C7 3.2(11) . . . . ?
C1 C01N C7 C6 -9.4(13) . . . . ?
C7 C01N C1 C0 10.7(10) . . . . ?
C6 C014 C0 C1 -1.5(8) . . . . ?
C015 P002 O007 C00V 160.99(17) . . . . ?
C015 P002 O009 C00X -160.19(16) . . . . ?
C015 C01R C01W C01L 2.0(7) . . . . ?
C015 C01S C01U C01L 0.8(6) . . . . ?
C016 C00Y C010 C00X -179.5(2) . . . . ?
C016 C00Y C010 C01D -0.3(3) . . . . ?
C017 C01F C01P C01Q -2.8(4) . . . . ?
C017 C01G C01M C01Q -1.4(4) . . . . ?
C017 C01G C01M C01V 176.1(3) . . . . ?
C018 C00L C00O C00W 179.8(2) . . . . ?
C018 C00L C00O C013 0.6(3) . . . . ?
C019 C012 C01E O00F 178.9(2) . . . . ?
C019 C012 C01E C01I -1.5(3) . . . . ?
C019 C01J C01K C01I -0.1(4) . . . . ?
C019 C01J C01K C01X 178.7(3) . . . . ?
C01A O00E C017 C01F 160.2(2) . . . . ?
C01A O00E C017 C01G -20.9(4) . . . . ?
C01C C00Z C011 C00V -177.5(2) . . . . ?
C01C C00Z C011 C01B 2.6(3) . . . . ?
C01E C012 C019 C01J 0.5(4) . . . . ?
C01E C01I C01K C01J -0.9(4) . . . . ?
C01E C01I C01K C01X -179.8(3) . . . . ?
C01F C017 C01G C01M -1.9(4) . . . . ?
C01F C01P C01Q C01M -0.5(5) . . . . ?
C01G C017 C01F O00G -177.0(2) . . . . ?
C01G C017 C01F C01P 3.9(4) . . . . ?
C01G C01M C01Q C01P 2.5(5) . . . . ?
C01G C01M C01V C12 -67.7(5) . . . . ?
C01G C01M C01V C14 -103.6(6) . . . . ?
C01H P003 O008 C00W 166.58(18) . . . . ?
C01H P003 O00A C00R -168.10(19) . . . . ?
C01H C01T C01Y C021 -0.1(8) . . . . ?
C01H C8 C9 C021 -1.0(11) . . . . ?
C01H C10 C11 C021 19(3) . . . . ?
C01I C01K C01X C01Z -121.3(5) . . . . ?
C01J C01K C01X C01Z 59.8(6) . . . . ?
C01K C01X C01Z C026 -111.0(6) . . . . ?
C01M C01V C12 C13 -142.7(9) . . . . ?
C01M C01V C14 C15 -120.8(8) . . . . ?
C01O O00F C01E C012 -171.9(2) . . . . ?
C01O O00F C01E C01I 8.6(4) . . . . ?
C01Q C01M C01V C12 109.7(5) . . . . ?
C01Q C01M C01V C14 73.8(6) . . . . ?
C01R C015 C01S C01U 0.0(5) . . . . ?
C01S C015 C01R C01W -1.4(6) . . . . ?
C01T C01H C8 C9 -13.5(10) . . . . ?
C01T C01H C10 C11 13.8(19) . . . . ?
C01T C01Y C021 C9 -14.6(11) . . . . ?
C01T C01Y C021 C11 31.9(17) . . . . ?
C01U C01L C01W C01R -1.1(7) . . . . ?
C01V C01M C01Q C01P -174.9(3) . . . . ?
C01W C01L C01U C01S -0.3(7) . . . . ?
C01Y C021 C9 C8 15.1(13) . . . . ?
C01Y C021 C11 C10 -41(2) . . . . ?
C8 C01H C01T C01Y 14.5(8) . . . . ?
C10 C01H C01T C01Y -22.3(14) . . . . ?

_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_cu_jjm_347_0m
_database_code_depnum_ccdc_archive 'CCDC 2251925'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C9 H14 O)'
_chemical_formula_sum            'C63 H67 O11 P3'
_chemical_formula_weight         1093.07
_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'
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                   17.9616(9)
_cell_length_b                   18.1401(10)
_cell_length_c                   19.7987(11)
_cell_angle_alpha                116.041(3)
_cell_angle_beta                 91.906(3)
_cell_angle_gamma                102.985(3)
_cell_volume                     5583.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73795
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.717
_diffrn_reflns_theta_min         2.512
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_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           1.11
_diffrn_source_power             0.0555
_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                16295
_reflns_number_total             20406
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         20406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.014
_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)+(0.1077P)²+3.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H03Q)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C26)=
 Sof(O27)=1-FVAR(1)
 Sof(H03P)=Sof(C03J)=Sof(H03R)=Sof(H03S)=Sof(O03T)=Sof(C041)=Sof(C047)=
 Sof(H04I)=Sof(H04J)=Sof(C048)=Sof(H04K)=Sof(H04L)=Sof(H04M)=Sof(C04A)=
 Sof(H04N)=Sof(H04O)=Sof(H04P)=FVAR(1)
 Sof(HJ)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(O15)=Sof(C6)=1-FVAR(2)
 Sof(O02W)=Sof(H12)=Sof(C03V)=Sof(C03Y)=Sof(H03G)=Sof(H03J)=Sof(C042)=
 Sof(H04A)=Sof(H04B)=Sof(H04C)=Sof(C044)=Sof(H04D)=Sof(H04E)=Sof(C049)=
 Sof(H04F)=Sof(H04G)=Sof(H04H)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C010(H01A,H01B), C013(H01E,H01F), C015(H01G,H01H), C017(H01I,
 H01J), C01M(H01C,H01D), C034(H03T,H03U), C03J(H03R,H03S), C03M(H03Y,HK),
 C03X(H15,HN), C03Y(H03G,H03J), C040(H04Q,H04R), C044(H04D,H04E), C047(H04I,
 H04J), C4(H4A,H4B), C22(H22A,H22B), C5(H5A,H5B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C020(H020), C021(H021), C022(H022), C024(H024), C025(H025), C028(H028),
 C02C(H02D), C02F(H1), C02J(H02T), C02M(H02U), C02N(H4), C02O(H5), C02Q(H6),
 C02R(H7), C02T(H9), C02V(H02V), C02X(H12), C02X(HJ), C02Y(H11), C02Z(H02Z),
 C030(H030), C033(H033), C036(H036), C037(H037), C039(H039), C03C(H03P),
 C03C(H03Q), C03D(H03D), C03E(H03E), C03F(H03F), C03H(H03H), C03I(H03I),
 C03K(H03K), C03L(H03L), C03S(H03Z), C03U(H14)
3.c Idealised Me refined as rotating group:
 C029(H02W,H02X,H02Y), C02A(H02,H,HA), C02B(H02A,H02B,H02C), C02D(H02E,H02F,
 H02G), C02E(H02H,H02I,H02J), C02G(H02K,H02L,H02M), C02H(H02N,H02O,H02P),
 C02I(H02Q,H02R,H02S), C02K(H2,HB,HC), C02L(H3,HD,HE), C02S(H8,HF,HG), C02U(H10,
 HH,HI), C032(H03M,H03N,H03O), C03A(H03A,H03B,H03C), C03G(H03V,H03W,H03X),
 C03W(H03,HL,HM), C03Z(H13,HO,HP), C042(H04A,H04B,H04C), C043(H04S,H04T,H04U),
 C045(H04V,H04W,H04X), C046(H04Y,HQ,HR), C048(H04K,H04L,H04M), C049(H04F,H04G,
 H04H), C04A(H04N,H04O,H04P), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C2(H2A,H2B,H2C),
  C3(H3A,H3B,H3C)
;
_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 0.17526(3) 0.87945(4) 0.33516(4) 0.02888(14) Uani 1 1 d . . . . .
P002 P 0.15548(3) 0.67806(4) 0.57814(3) 0.02910(14) Uani 1 1 d . . . . .
P003 P 0.32553(4) 0.82840(4) -0.06778(3) 0.03050(15) Uani 1 1 d . . . . .
P004 P 0.32353(3) 0.62692(4) 0.17498(3) 0.02966(14) Uani 1 1 d . . . . .
P005 P -0.20553(4) 0.76385(4) 0.46193(4) 0.03358(15) Uani 1 1 d . . . . .
P006 P 0.68688(4) 0.72229(4) 0.01741(4) 0.03357(15) Uani 1 1 d . . . . .
O007 O 0.38336(10) 0.57160(11) 0.14297(10) 0.0309(4) Uani 1 1 d . . . . .
O008 O 0.11185(9) 0.93101(11) 0.36050(10) 0.0311(4) Uani 1 1 d . . . . .
O009 O 0.09123(10) 0.71162(11) 0.62794(10) 0.0316(4) Uani 1 1 d . . . . .
O00A O -0.16996(10) 0.77861(12) 0.54301(11) 0.0348(4) Uani 1 1 d . . . . .
O00B O 0.21957(9) 0.76249(11) 0.59436(10) 0.0327(4) Uani 1 1 d . . . . .
O00C O -0.16222(10) 0.84780(12) 0.45704(11) 0.0343(4) Uani 1 1 d . . . . .
O00D O 0.12536(10) 0.62087(12) 0.49778(10) 0.0367(4) Uani 1 1 d . . . . .
O00E O 0.64523(10) 0.63789(11) 0.02258(10) 0.0335(4) Uani 1 1 d . . . . .
O00F O 0.25670(10) 0.58912(12) 0.10389(10) 0.0330(4) Uani 1 1 d . . . . .
O00G O 0.26098(10) 0.74636(11) -0.07942(10) 0.0336(4) Uani 1 1 d . . . . .
O00H O 0.36100(11) 0.88671(12) 0.01099(10) 0.0375(4) Uani 1 1 d . . . . .
O00I O 0.23651(9) 0.91990(11) 0.41089(10) 0.0321(4) Uani 1 1 d . . . . .
O00J O 0.35669(11) 0.71892(12) 0.20728(10) 0.0366(4) Uani 1 1 d . . . . .
O00K O 0.38555(10) 0.79095(11) -0.12205(10) 0.0327(4) Uani 1 1 d . . . . .
O00L O 0.64734(10) 0.70798(12) -0.06197(11) 0.0363(4) Uani 1 1 d . . . . .
O00M O 0.14490(10) 0.78698(11) 0.30227(10) 0.0355(4) Uani 1 1 d . . . . .
O00N O 0.68518(12) 0.80149(13) 0.08278(12) 0.0436(4) Uani 1 1 d . . . . .
O00O O -0.20262(12) 0.68432(13) 0.39784(12) 0.0461(5) Uani 1 1 d . . . . .
C00P C 0.43917(13) 0.58740(14) 0.03962(13) 0.0265(5) Uani 1 1 d . . . . .
C00Q C 0.12456(13) 0.94996(15) 0.50972(14) 0.0286(5) Uani 1 1 d . . . . .
H00A H 0.1554 0.9943 0.4980 0.034 Uiso 1 1 calc R U . . .
H00B H 0.1148 0.9788 0.5628 0.034 Uiso 1 1 calc R U . . .
C00R C 0.44869(14) 0.59865(15) 0.11414(13) 0.0280(5) Uani 1 1 d . . . . .
C00S C 0.04373(13) 0.89974(15) 0.38350(14) 0.0284(5) Uani 1 1 d . . . . .
C00T C 0.44076(14) 0.69752(16) -0.09176(13) 0.0291(5) Uani 1 1 d . . . . .
C00U C 0.03626(13) 0.79988(16) 0.59011(13) 0.0281(5) Uani 1 1 d . . . . .
C00V C -0.02351(13) 0.88801(15) 0.48204(14) 0.0275(5) Uani 1 1 d . . . . .
C00W C -0.10986(14) 0.68322(17) 0.56201(14) 0.0319(5) Uani 1 1 d . . . . .
C00X C 0.16817(13) 0.84899(15) 0.55158(13) 0.0278(5) Uani 1 1 d . . . . .
C00Y C -0.09089(13) 0.85856(16) 0.43049(15) 0.0303(5) Uani 1 1 d . . . . .
C00Z C 0.21990(13) 0.79979(15) 0.54584(14) 0.0295(5) Uani 1 1 d . . . . .
C010 C -0.02931(14) 0.89752(16) 0.56199(14) 0.0302(5) Uani 1 1 d . . . . .
H01A H 0.0152 0.9437 0.5975 0.036 Uiso 1 1 calc R U . . .
H01B H -0.0770 0.9147 0.5779 0.036 Uiso 1 1 calc R U . . .
C011 C -0.09352(14) 0.84626(16) 0.35588(15) 0.0332(5) Uani 1 1 d . . . . .
C012 C 0.02710(14) 0.72589(16) 0.59762(13) 0.0300(5) Uani 1 1 d . . . . .
C013 C 0.35975(14) 0.63925(16) -0.10794(13) 0.0304(5) Uani 1 1 d . . . . .
H01E H 0.3639 0.5801 -0.1279 0.036 Uiso 1 1 calc R U . . .
H01F H 0.3295 0.6424 -0.1489 0.036 Uiso 1 1 calc R U . . .
C014 C 0.04704(13) 0.91017(14) 0.45758(14) 0.0268(5) Uani 1 1 d . . . . .
C015 C 0.50571(14) 0.59436(15) -0.07166(13) 0.0297(5) Uani 1 1 d . . . . .
H01G H 0.5506 0.5738 -0.0923 0.036 Uiso 1 1 calc R U . . .
H01H H 0.4583 0.5504 -0.1038 0.036 Uiso 1 1 calc R U . . .
C016 C -0.04353(14) 0.66602(16) 0.58359(14) 0.0310(5) Uani 1 1 d . . . . .
C017 C 0.35849(13) 0.55203(15) -0.00540(13) 0.0283(5) Uani 1 1 d . . . . .
H01I H 0.3287 0.5093 0.0087 0.034 Uiso 1 1 calc R U . . .
H01J H 0.3628 0.5218 -0.0600 0.034 Uiso 1 1 calc R U . . .
C018 C 0.20111(15) 0.63580(17) 0.62859(14) 0.0330(5) Uani 1 1 d . . . . .
C019 C 0.52133(15) 0.82965(17) -0.08723(14) 0.0321(5) Uani 1 1 d . . . . .
C01A C 0.57745(14) 0.63079(16) 0.05529(14) 0.0304(5) Uani 1 1 d . . . . .
C01B C 0.50680(14) 0.60477(15) 0.00912(14) 0.0289(5) Uani 1 1 d . . . . .
C01C C 0.26373(13) 0.70834(16) -0.03169(14) 0.0312(5) Uani 1 1 d . . . . .
C01D C 0.45052(14) 0.77275(16) -0.09742(13) 0.0296(5) Uani 1 1 d . . . . .
C01E C 0.51905(15) 0.62876(16) 0.16108(14) 0.0319(5) Uani 1 1 d . . . . .
C01F C 0.31383(13) 0.65671(15) -0.04165(13) 0.0291(5) Uani 1 1 d . . . . .
C01G C 0.31222(13) 0.61620(15) 0.00466(14) 0.0288(5) Uani 1 1 d . . . . .
C01H C -0.03069(14) 0.81683(16) 0.56840(13) 0.0287(5) Uani 1 1 d . . . . .
C01I C -0.29793(15) 0.7810(2) 0.47896(17) 0.0390(6) Uani 1 1 d . . . . .
C01J C -0.10121(14) 0.75765(17) 0.55559(14) 0.0312(5) Uani 1 1 d . . . . .
C01K C -0.02338(15) 0.86680(16) 0.33093(15) 0.0325(5) Uani 1 1 d . . . . .
C01L C 0.17312(13) 0.88940(15) 0.50507(14) 0.0281(5) Uani 1 1 d . . . . .
C01M C 0.11601(13) 0.86266(15) 0.61261(13) 0.0294(5) Uani 1 1 d . . . . .
H01C H 0.1089 0.9206 0.6309 0.035 Uiso 1 1 calc R U . . .
H01D H 0.1434 0.8612 0.6560 0.035 Uiso 1 1 calc R U . . .
C01N C 0.58819(15) 0.80769(17) -0.07311(14) 0.0328(5) Uani 1 1 d . . . . .
C01O C 0.21094(14) 0.72001(17) 0.01939(15) 0.0337(5) Uani 1 1 d . . . . .
C01P C 0.27591(13) 0.78963(16) 0.49806(15) 0.0324(5) Uani 1 1 d . . . . .
C01Q C 0.22345(14) 0.92034(17) 0.27660(15) 0.0332(5) Uani 1 1 d . . . . .
C01R C 0.28214(13) 0.83155(17) 0.45369(15) 0.0325(5) Uani 1 1 d . . . . .
C01S C 0.26049(14) 0.62962(16) 0.05714(14) 0.0307(5) Uani 1 1 d . . . . .
C01T C 0.27782(15) 0.87044(17) -0.11739(15) 0.0348(5) Uani 1 1 d . . . . .
C01U C 0.58617(14) 0.64464(16) 0.13019(15) 0.0322(5) Uani 1 1 d . . . . .
C01V C 0.57875(15) 0.73211(17) -0.06883(14) 0.0320(5) Uani 1 1 d . . . . .
C01W C 0.22904(13) 0.87832(16) 0.45657(14) 0.0300(5) Uani 1 1 d . . . . .
C01X C 0.20763(14) 0.67756(17) 0.06371(15) 0.0336(5) Uani 1 1 d . . . . .
C01Y C 0.50820(14) 0.67604(16) -0.07682(13) 0.0292(5) Uani 1 1 d . . . . .
C01Z C 0.28103(14) 0.58723(17) 0.23661(14) 0.0323(5) Uani 1 1 d . . . . .
C020 C 0.27229(16) 0.67915(19) 0.67497(15) 0.0392(6) Uani 1 1 d . . . . .
H020 H 0.2965 0.7359 0.6848 0.047 Uiso 1 1 calc R U . . .
C021 C 0.22137(16) 0.6194(2) 0.27279(17) 0.0417(6) Uani 1 1 d . . . . .
H021 H 0.2015 0.6572 0.2607 0.050 Uiso 1 1 calc R U . . .
C022 C 0.16535(17) 0.55345(19) 0.61611(16) 0.0421(6) Uani 1 1 d . . . . .
H022 H 0.1162 0.5242 0.5853 0.050 Uiso 1 1 calc R U . . .
C023 C -0.02110(17) 0.5979(2) 0.29729(19) 0.0480(7) Uani 1 1 d . . . . .
C024 C 0.30972(17) 0.53246(19) 0.25532(17) 0.0417(6) Uani 1 1 d . . . . .
H024 H 0.3507 0.5111 0.2317 0.050 Uiso 1 1 calc R U . . .
C025 C 0.27943(15) 0.88237(19) 0.23876(17) 0.0411(6) Uani 1 1 d . . . . .
H025 H 0.2932 0.8394 0.2475 0.049 Uiso 1 1 calc R U . . .
C026 C 0.77945(15) 0.70570(19) -0.00243(16) 0.0373(6) Uani 1 1 d . . . . .
C027 C 0.47410(16) 1.10078(19) 0.80884(17) 0.0421(6) Uani 1 1 d . . . . .
C028 C 0.30749(18) 0.6385(2) 0.70666(16) 0.0467(7) Uani 1 1 d . . . . .
H028 H 0.3562 0.6678 0.7383 0.056 Uiso 1 1 calc R U . . .
C029 C 0.66561(16) 0.6749(2) 0.17539(17) 0.0445(7) Uani 1 1 d . . . . .
H02W H 0.7040 0.6650 0.1407 0.067 Uiso 1 1 calc R U . . .
H02X H 0.6676 0.6435 0.2047 0.067 Uiso 1 1 calc R U . . .
H02Y H 0.6768 0.7359 0.2102 0.067 Uiso 1 1 calc R U . . .
C02A C 0.66834(16) 0.8612(2) -0.06605(18) 0.0435(6) Uani 1 1 d . . . . .
H02 H 0.6913 0.8320 -0.1113 0.065 Uiso 1 1 calc R U . . .
H H 0.7004 0.8698 -0.0208 0.065 Uiso 1 1 calc R U . . .
HA H 0.6654 0.9165 -0.0615 0.065 Uiso 1 1 calc R U . . .
C02B C -0.18963(15) 0.62565(19) 0.54958(17) 0.0398(6) Uani 1 1 d . . . . .
H02A H -0.1857 0.5684 0.5379 0.060 Uiso 1 1 calc R U . . .
H02B H -0.2216 0.6230 0.5070 0.060 Uiso 1 1 calc R U . . .
H02C H -0.2134 0.6482 0.5957 0.060 Uiso 1 1 calc R U . . .
C02C C 0.20438(17) 0.9832(2) 0.26366(18) 0.0448(7) Uani 1 1 d . . . . .
H02D H 0.1662 1.0090 0.2889 0.054 Uiso 1 1 calc R U . . .
C02D C 0.32887(15) 0.7362(2) 0.49882(18) 0.0415(6) Uani 1 1 d . . . . .
H02E H 0.3567 0.7240 0.4551 0.062 Uiso 1 1 calc R U . . .
H02F H 0.2983 0.6825 0.4960 0.062 Uiso 1 1 calc R U . . .
H02G H 0.3660 0.7671 0.5459 0.062 Uiso 1 1 calc R U . . .
C02E C -0.01947(16) 0.8562(2) 0.25147(16) 0.0434(6) Uani 1 1 d . . . . .
H02H H -0.0240 0.9083 0.2498 0.065 Uiso 1 1 calc R U . . .
H02I H -0.0619 0.8081 0.2163 0.065 Uiso 1 1 calc R U . . .
H02J H 0.0300 0.8454 0.2366 0.065 Uiso 1 1 calc R U . . .
C02F C 0.31534(18) 0.95068(19) -0.10913(18) 0.0449(7) Uani 1 1 d . . . . .
H1 H 0.3656 0.9791 -0.0806 0.054 Uiso 1 1 calc R U . . .
C02G C -0.04491(16) 0.58921(19) 0.59518(19) 0.0432(6) Uani 1 1 d . . . . .
H02K H -0.0241 0.6076 0.6481 0.065 Uiso 1 1 calc R U . . .
H02L H -0.0133 0.5560 0.5613 0.065 Uiso 1 1 calc R U . . .
H02M H -0.0982 0.5540 0.5837 0.065 Uiso 1 1 calc R U . . .
C02H C 0.34445(16) 0.8300(2) 0.40415(18) 0.0432(6) Uani 1 1 d . . . . .
H02N H 0.3927 0.8318 0.4301 0.065 Uiso 1 1 calc R U . . .
H02O H 0.3523 0.8794 0.3944 0.065 Uiso 1 1 calc R U . . .
H02P H 0.3288 0.7777 0.3558 0.065 Uiso 1 1 calc R U . . .
C02I C -0.16975(16) 0.8133(2) 0.30501(18) 0.0466(7) Uani 1 1 d . . . . .
H02Q H -0.1791 0.7521 0.2719 0.070 Uiso 1 1 calc R U . . .
H02R H -0.1687 0.8429 0.2738 0.070 Uiso 1 1 calc R U . . .
H02S H -0.2112 0.8232 0.3362 0.070 Uiso 1 1 calc R U . . .
C02J C -0.36413(17) 0.7166(2) 0.43526(19) 0.0508(8) Uani 1 1 d . . . . .
H02T H -0.3598 0.6641 0.3961 0.061 Uiso 1 1 calc R U . . .
C02K C 0.14774(17) 0.6792(2) 0.11523(19) 0.0467(7) Uani 1 1 d . . . . .
H2 H 0.1663 0.7293 0.1648 0.070 Uiso 1 1 calc R U . . .
HB H 0.1382 0.6275 0.1217 0.070 Uiso 1 1 calc R U . . .
HC H 0.0996 0.6819 0.0927 0.070 Uiso 1 1 calc R U . . .
C02L C 0.15777(17) 0.7753(2) 0.02325(18) 0.0444(6) Uani 1 1 d . . . . .
H3 H 0.1881 0.8296 0.0272 0.067 Uiso 1 1 calc R U . . .
HD H 0.1315 0.7860 0.0679 0.067 Uiso 1 1 calc R U . . .
HE H 0.1193 0.7462 -0.0229 0.067 Uiso 1 1 calc R U . . .
C02M C 0.2014(2) 0.5140(2) 0.64856(18) 0.0490(7) Uani 1 1 d . . . . .
H02U H 0.1769 0.4579 0.6402 0.059 Uiso 1 1 calc R U . . .
C02N C 0.20411(17) 0.8288(2) -0.15994(16) 0.0426(6) Uani 1 1 d . . . . .
H4 H 0.1780 0.7740 -0.1662 0.051 Uiso 1 1 calc R U . . .
C02O C 0.78660(17) 0.6320(2) -0.0628(2) 0.0529(8) Uani 1 1 d . . . . .
H5 H 0.7416 0.5896 -0.0944 0.064 Uiso 1 1 calc R U . . .
C02P C 0.44274(19) 0.5883(2) 0.5856(2) 0.0508(7) Uani 1 1 d . . . . .
C02Q C 0.84502(18) 0.7669(2) 0.04546(19) 0.0501(7) Uani 1 1 d . . . . .
H6 H 0.8407 0.8172 0.0875 0.060 Uiso 1 1 calc R U . . .
C02R C 0.2791(2) 0.9891(2) -0.14276(19) 0.0505(7) Uani 1 1 d . . . . .
H7 H 0.3048 1.0436 -0.1375 0.061 Uiso 1 1 calc R U . . .
C02S C 0.52179(16) 0.6424(2) 0.24191(15) 0.0423(6) Uani 1 1 d . . . . .
H8 H 0.5238 0.5896 0.2435 0.063 Uiso 1 1 calc R U . . .
HF H 0.4755 0.6586 0.2616 0.063 Uiso 1 1 calc R U . . .
HG H 0.5679 0.6878 0.2733 0.063 Uiso 1 1 calc R U . . .
C02T C 0.19138(17) 0.5959(2) 0.32633(18) 0.0501(7) Uani 1 1 d . . . . .
H9 H 0.1514 0.6181 0.3513 0.060 Uiso 1 1 calc R U . . .
C02U C 0.52276(16) 0.90916(18) -0.09420(17) 0.0406(6) Uani 1 1 d . . . . .
H10 H 0.4969 0.8938 -0.1447 0.061 Uiso 1 1 calc R U . . .
HH H 0.5765 0.9416 -0.0872 0.061 Uiso 1 1 calc R U . . .
HI H 0.4959 0.9439 -0.0552 0.061 Uiso 1 1 calc R U . . .
C02V C 0.2727(2) 0.5564(2) 0.69281(17) 0.0480(7) Uani 1 1 d . . . . .
H02V H 0.2981 0.5289 0.7139 0.058 Uiso 1 1 calc R U . . .
O02W O -0.0426(6) 0.3797(6) 0.1660(5) 0.085(2) Uani 0.700(6) 1 d . . P A 1
C02X C -0.01957(19) 0.5171(2) 0.2727(2) 0.0577(9) Uani 1 1 d . . . . .
H12 H -0.0053 0.4987 0.3082 0.069 Uiso 0.700(6) 1 calc R U P A 1
HJ H 0.0194 0.5095 0.3008 0.069 Uiso 0.300(6) 1 calc R U P A 2
C02Y C 0.2062(2) 0.9484(2) -0.18357(18) 0.0510(8) Uani 1 1 d . . . . .
H11 H 0.1810 0.9753 -0.2054 0.061 Uiso 1 1 calc R U . . .
C02Z C -0.30498(18) 0.8582(2) 0.5358(2) 0.0538(8) Uani 1 1 d . . . . .
H02Z H -0.2600 0.9025 0.5650 0.065 Uiso 1 1 calc R U . . .
C030 C 0.21962(19) 0.5402(2) 0.34330(19) 0.0536(8) Uani 1 1 d . . . . .
H030 H 0.1983 0.5234 0.3792 0.064 Uiso 1 1 calc R U . . .
C031 C 0.5647(2) 0.7000(2) 0.67026(18) 0.0521(7) Uani 1 1 d . . . . .
C032 C 0.5109(2) 1.1710(2) 0.88554(18) 0.0575(9) Uani 1 1 d . . . . .
H03M H 0.4712 1.1954 0.9133 0.086 Uiso 1 1 calc R U . . .
H03N H 0.5490 1.2152 0.8800 0.086 Uiso 1 1 calc R U . . .
H03O H 0.5366 1.1485 0.9138 0.086 Uiso 1 1 calc R U . . .
C033 C 0.16964(19) 0.8684(2) -0.19279(18) 0.0505(7) Uani 1 1 d . . . . .
H033 H 0.1198 0.8400 -0.2223 0.061 Uiso 1 1 calc R U . . .
C034 C 0.4885(2) 0.6807(2) 0.6226(2) 0.0527(8) Uani 1 1 d . . . . .
H03T H 0.4564 0.7155 0.6553 0.063 Uiso 1 1 calc R U . . .
H03U H 0.4988 0.6983 0.5823 0.063 Uiso 1 1 calc R U . . .
C035 C 0.40789(19) 1.0605(2) 0.67711(18) 0.0516(8) Uani 1 1 d . . . . .
C036 C 0.31449(17) 0.9077(2) 0.18867(19) 0.0513(8) Uani 1 1 d . . . . .
H036 H 0.3520 0.8814 0.1623 0.062 Uiso 1 1 calc R U . . .
C037 C 0.2788(2) 0.5091(2) 0.30824(19) 0.0512(7) Uani 1 1 d . . . . .
H037 H 0.2984 0.4713 0.3206 0.061 Uiso 1 1 calc R U . . .
O038 O 0.0197(2) 0.9643(3) 0.7711(3) 0.1132(14) Uani 1 1 d . . . . .
C039 C 0.2408(2) 1.0084(2) 0.2141(2) 0.0557(8) Uani 1 1 d . . . . .
H039 H 0.2278 1.0521 0.2058 0.067 Uiso 1 1 calc R U . . .
C03A C 0.0063(2) 0.6648(3) 0.37760(19) 0.0591(9) Uani 1 1 d . . . . .
H03A H 0.0257 0.6399 0.4073 0.089 Uiso 1 1 calc R U . . .
H03B H -0.0367 0.6874 0.3994 0.089 Uiso 1 1 calc R U . . .
H03C H 0.0479 0.7110 0.3788 0.089 Uiso 1 1 calc R U . . .
C03B C -0.09145(19) 0.5605(2) 0.16789(19) 0.0537(8) Uani 1 1 d . . . . .
C03C C 0.4741(2) 1.0202(2) 0.7872(2) 0.0621(10) Uani 1 1 d . . . . .
H03P H 0.5077 1.0095 0.8178 0.075 Uiso 0.641(7) 1 calc R U P B 1
H03Q H 0.4834 1.0005 0.8230 0.075 Uiso 0.359(7) 1 calc R U P B 2
C03D C 0.91708(19) 0.7528(3) 0.0305(2) 0.0628(10) Uani 1 1 d . . . . .
H03D H 0.9624 0.7941 0.0626 0.075 Uiso 1 1 calc R U . . .
C03E C -0.43654(19) 0.7301(3) 0.4497(3) 0.0717(13) Uani 1 1 d . . . . .
H03E H -0.4819 0.6866 0.4203 0.086 Uiso 1 1 calc R U . . .
C03F C 0.29546(19) 0.9710(2) 0.17663(19) 0.0534(8) Uani 1 1 d . . . . .
H03F H 0.3202 0.9886 0.1425 0.064 Uiso 1 1 calc R U . . .
C03G C 0.3810(2) 0.5605(3) 0.5202(2) 0.0715(11) Uani 1 1 d . . . . .
H03V H 0.4047 0.5646 0.4777 0.107 Uiso 1 1 calc R U . . .
H03W H 0.3457 0.5972 0.5359 0.107 Uiso 1 1 calc R U . . .
H03X H 0.3520 0.5014 0.5043 0.107 Uiso 1 1 calc R U . . .
C03H C 0.8588(2) 0.6197(3) -0.0774(2) 0.0650(10) Uani 1 1 d . . . . .
H03H H 0.8634 0.5699 -0.1199 0.078 Uiso 1 1 calc R U . . .
C03I C -0.3776(2) 0.8702(3) 0.5495(3) 0.0728(12) Uani 1 1 d . . . . .
H03I H -0.3825 0.9225 0.5885 0.087 Uiso 1 1 calc R U . . .
C03J C 0.4265(4) 1.1246(5) 0.7627(4) 0.0429(15) Uani 0.641(7) 1 d . . P B 1
H03R H 0.4542 1.1812 0.7684 0.051 Uiso 0.641(7) 1 calc R U P B 1
H03S H 0.3773 1.1296 0.7832 0.051 Uiso 0.641(7) 1 calc R U P B 1
C03K C 0.92344(19) 0.6796(3) -0.0304(2) 0.0620(9) Uani 1 1 d . . . . .
H03K H 0.9730 0.6708 -0.0397 0.074 Uiso 1 1 calc R U . . .
C03L C -0.4426(2) 0.8063(4) 0.5067(3) 0.0773(13) Uani 1 1 d . . . . .
H03L H -0.4923 0.8147 0.5164 0.093 Uiso 1 1 calc R U . . .
C03M C 0.5513(2) 0.6562(3) 0.7219(2) 0.0663(10) Uani 1 1 d . . . . .
H03Y H 0.6017 0.6645 0.7497 0.080 Uiso 1 1 calc R U . . .
HK H 0.5192 0.6841 0.7600 0.080 Uiso 1 1 calc R U . . .
C03N C -0.0966(2) 0.9587(3) 0.9116(2) 0.0706(11) Uani 1 1 d . . . . .
C03O C 0.5123(3) 0.5627(3) 0.6793(3) 0.0751(12) Uani 1 1 d . . . . .
C03P C -0.1009(2) 0.8064(2) 0.8141(2) 0.0573(8) Uani 1 1 d . . . . .
C03Q C -0.0282(2) 0.9352(3) 0.8015(3) 0.0703(11) Uani 1 1 d . . . . .
O03R O 0.5237(3) 0.5131(3) 0.7001(3) 0.1439(19) Uani 1 1 d . . . . .
C03S C 0.4554(2) 0.5353(3) 0.6117(3) 0.0666(10) Uani 1 1 d . . . . .
H03Z H 0.4266 0.4773 0.5857 0.080 Uiso 1 1 calc R U . . .
O03T O 0.4266(5) 0.8775(5) 0.7063(6) 0.108(3) Uani 0.641(7) 1 d . . P B 1
C03U C -0.0470(3) 0.9888(3) 0.8742(3) 0.0814(13) Uani 1 1 d . . . . .
H14 H -0.0232 1.0483 0.8969 0.098 Uiso 1 1 calc R U . . .
C03V C -0.0404(5) 0.4540(5) 0.1886(4) 0.0591(17) Uani 0.700(6) 1 d . . P A 1
C03W C 0.5962(3) 0.7959(3) 0.7197(3) 0.0882(14) Uani 1 1 d . . . . .
H03 H 0.5572 0.8183 0.7502 0.132 Uiso 1 1 calc R U . . .
HL H 0.6084 0.8236 0.6871 0.132 Uiso 1 1 calc R U . . .
HM H 0.6431 0.8075 0.7534 0.132 Uiso 1 1 calc R U . . .
C03X C -0.0772(3) 0.8454(3) 0.7617(3) 0.0802(12) Uani 1 1 d . . . . .
H15 H -0.0485 0.8102 0.7244 0.096 Uiso 1 1 calc R U . . .
HN H -0.1244 0.8436 0.7332 0.096 Uiso 1 1 calc R U . . .
C03Y C -0.0398(3) 0.6312(3) 0.2404(3) 0.0463(12) Uani 0.700(6) 1 d . . P A 1
H03G H -0.0660 0.6769 0.2649 0.056 Uiso 0.700(6) 1 calc R U P A 1
H03J H 0.0090 0.6560 0.2272 0.056 Uiso 0.700(6) 1 calc R U P A 1
C03Z C 0.6240(2) 0.6674(3) 0.6200(3) 0.0780(12) Uani 1 1 d . . . . .
H13 H 0.6307 0.6928 0.5852 0.117 Uiso 1 1 calc R U . . .
HO H 0.6061 0.6053 0.5906 0.117 Uiso 1 1 calc R U . . .
HP H 0.6735 0.6832 0.6519 0.117 Uiso 1 1 calc R U . . .
C040 C -0.1358(3) 0.8645(3) 0.8777(3) 0.0793(12) Uani 1 1 d . . . . .
H04Q H -0.1356 0.8476 0.9189 0.095 Uiso 1 1 calc R U . . .
H04R H -0.1905 0.8550 0.8584 0.095 Uiso 1 1 calc R U . . .
C041 C 0.4285(5) 0.9506(5) 0.7231(6) 0.066(2) Uani 0.641(7) 1 d . . P B 1
C042 C -0.1719(3) 0.5327(3) 0.1796(3) 0.0547(13) Uani 0.700(6) 1 d . . P A 1
H04A H -0.1922 0.5824 0.2046 0.082 Uiso 0.700(6) 1 calc R U P A 1
H04B H -0.1727 0.5041 0.2117 0.082 Uiso 0.700(6) 1 calc R U P A 1
H04C H -0.2039 0.4933 0.1303 0.082 Uiso 0.700(6) 1 calc R U P A 1
C043 C -0.0290(3) 0.7959(4) 0.8476(3) 0.0941(16) Uani 1 1 d . . . . .
H04S H 0.0099 0.8510 0.8728 0.141 Uiso 1 1 calc R U . . .
H04T H -0.0080 0.7551 0.8068 0.141 Uiso 1 1 calc R U . . .
H04U H -0.0424 0.7748 0.8847 0.141 Uiso 1 1 calc R U . . .
C044 C -0.0541(3) 0.4882(4) 0.1330(3) 0.0604(14) Uani 0.700(6) 1 d . . P A 1
H04D H -0.0042 0.5085 0.1186 0.073 Uiso 0.700(6) 1 calc R U P A 1
H04E H -0.0879 0.4419 0.0863 0.073 Uiso 0.700(6) 1 calc R U P A 1
C045 C -0.1186(4) 1.0152(5) 0.9862(3) 0.129(3) Uani 1 1 d . . . . .
H04V H -0.1733 1.0133 0.9787 0.194 Uiso 1 1 calc R U . . .
H04W H -0.0869 1.0738 1.0047 0.194 Uiso 1 1 calc R U . . .
H04X H -0.1097 0.9951 1.0235 0.194 Uiso 1 1 calc R U . . .
C046 C -0.1574(4) 0.7207(4) 0.7714(4) 0.132(3) Uani 1 1 d . . . . .
H04Y H -0.1326 0.6816 0.7335 0.198 Uiso 1 1 calc R U . . .
HQ H -0.2021 0.7258 0.7458 0.198 Uiso 1 1 calc R U . . .
HR H -0.1744 0.6985 0.8070 0.198 Uiso 1 1 calc R U . . .
C047 C 0.3763(3) 0.9706(4) 0.6752(4) 0.0646(18) Uani 0.641(7) 1 d . . P B 1
H04I H 0.3253 0.9680 0.6929 0.077 Uiso 0.641(7) 1 calc R U P B 1
H04J H 0.3682 0.9259 0.6218 0.077 Uiso 0.641(7) 1 calc R U P B 1
C048 C 0.3460(4) 1.0765(5) 0.6372(4) 0.076(2) Uani 0.641(7) 1 d . . P B 1
H04K H 0.3627 1.1344 0.6429 0.114 Uiso 0.641(7) 1 calc R U P B 1
H04L H 0.2986 1.0700 0.6595 0.114 Uiso 0.641(7) 1 calc R U P B 1
H04M H 0.3361 1.0355 0.5831 0.114 Uiso 0.641(7) 1 calc R U P B 1
C049 C -0.0960(4) 0.5988(5) 0.1090(4) 0.081(2) Uani 0.700(6) 1 d . . P A 1
H04F H -0.0439 0.6174 0.0988 0.121 Uiso 0.700(6) 1 calc R U P A 1
H04G H -0.1182 0.6474 0.1308 0.121 Uiso 0.700(6) 1 calc R U P A 1
H04H H -0.1286 0.5548 0.0614 0.121 Uiso 0.700(6) 1 calc R U P A 1
C04A C 0.4804(4) 1.0614(7) 0.6420(4) 0.090(3) Uani 0.641(7) 1 d . . P B 1
H04N H 0.5159 1.0423 0.6653 0.135 Uiso 0.641(7) 1 calc R U P B 1
H04O H 0.5049 1.1194 0.6505 0.135 Uiso 0.641(7) 1 calc R U P B 1
H04P H 0.4677 1.0232 0.5873 0.135 Uiso 0.641(7) 1 calc R U P B 1
C1 C 0.3259(5) 1.0322(7) 0.6848(7) 0.066(3) Uani 0.359(7) 1 d . . P B 2
H1A H 0.3053 1.0818 0.7091 0.099 Uiso 0.359(7) 1 calc R U P B 2
H1B H 0.3225 1.0024 0.7161 0.099 Uiso 0.359(7) 1 calc R U P B 2
H1C H 0.2958 0.9936 0.6344 0.099 Uiso 0.359(7) 1 calc R U P B 2
C4 C 0.4462(8) 0.9917(9) 0.6418(6) 0.076(4) Uani 0.359(7) 1 d . . P B 2
H4A H 0.4970 1.0143 0.6303 0.091 Uiso 0.359(7) 1 calc R U P B 2
H4B H 0.4142 0.9464 0.5936 0.091 Uiso 0.359(7) 1 calc R U P B 2
C9 C 0.4033(11) 1.1001(12) 0.6176(9) 0.108(6) Uani 0.359(7) 1 d . . P B 2
H9A H 0.4553 1.1177 0.6066 0.162 Uiso 0.359(7) 1 calc R U P B 2
H9B H 0.3822 1.1496 0.6402 0.162 Uiso 0.359(7) 1 calc R U P B 2
H9C H 0.3697 1.0568 0.5703 0.162 Uiso 0.359(7) 1 calc R U P B 2
C22 C 0.4575(8) 1.1316(8) 0.7493(8) 0.047(3) Uani 0.359(7) 1 d . . P B 2
H22A H 0.4311 1.1774 0.7717 0.056 Uiso 0.359(7) 1 calc R U P B 2
H22B H 0.5072 1.1557 0.7369 0.056 Uiso 0.359(7) 1 calc R U P B 2
C26 C 0.4570(11) 0.9562(10) 0.6946(8) 0.070(4) Uani 0.359(7) 1 d . . P B 2
O27 O 0.4577(8) 0.8818(8) 0.6715(9) 0.094(5) Uani 0.359(7) 1 d . . P B 2
C5 C -0.1182(6) 0.4611(8) 0.1690(8) 0.067(4) Uani 0.300(6) 1 d . . P A 2
H5A H -0.1686 0.4557 0.1877 0.081 Uiso 0.300(6) 1 calc R U P A 2
H5B H -0.1261 0.4157 0.1159 0.081 Uiso 0.300(6) 1 calc R U P A 2
C2 C -0.0210(9) 0.5628(15) 0.1377(9) 0.103(7) Uani 0.300(6) 1 d . . P A 2
H2A H 0.0091 0.5333 0.1544 0.155 Uiso 0.300(6) 1 calc R U P A 2
H2B H 0.0086 0.6221 0.1558 0.155 Uiso 0.300(6) 1 calc R U P A 2
H2C H -0.0320 0.5345 0.0820 0.155 Uiso 0.300(6) 1 calc R U P A 2
C3 C -0.1599(8) 0.5646(12) 0.1330(8) 0.085(5) Uani 0.300(6) 1 d . . P A 2
H3A H -0.1529 0.6217 0.1374 0.128 Uiso 0.300(6) 1 calc R U P A 2
H3B H -0.2034 0.5522 0.1584 0.128 Uiso 0.300(6) 1 calc R U P A 2
H3C H -0.1706 0.5226 0.0792 0.128 Uiso 0.300(6) 1 calc R U P A 2
C8 C -0.0762(8) 0.6174(9) 0.2589(7) 0.051(3) Uani 0.300(6) 1 d . . P A 2
H8A H -0.0580 0.6782 0.2710 0.061 Uiso 0.300(6) 1 calc R U P A 2
H8B H -0.1257 0.6094 0.2786 0.061 Uiso 0.300(6) 1 calc R U P A 2
O15 O -0.0586(15) 0.3729(16) 0.1967(17) 0.119(9) Uani 0.300(6) 1 d . . P A 2
C6 C -0.0632(9) 0.4448(13) 0.2156(15) 0.082(7) Uani 0.300(6) 1 d . . P A 2


_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 O008 1.5901(16) . ?
P001 O00I 1.5995(18) . ?
P001 O00M 1.4632(19) . ?
P001 C01Q 1.782(3) . ?
P002 O009 1.5933(17) . ?
P002 O00B 1.5892(18) . ?
P002 O00D 1.4634(18) . ?
P002 C018 1.777(2) . ?
P003 O00G 1.5868(19) . ?
P003 O00H 1.4627(18) . ?
P003 O00K 1.5948(18) . ?
P003 C01T 1.782(3) . ?
P004 O007 1.5924(17) . ?
P004 O00F 1.6007(18) . ?
P004 O00J 1.4628(19) . ?
P004 C01Z 1.782(3) . ?
P005 O00A 1.5920(19) . ?
P005 O00C 1.5925(19) . ?
P005 O00O 1.458(2) . ?
P005 C01I 1.773(3) . ?
P006 O00E 1.5945(19) . ?
P006 O00L 1.5894(19) . ?
P006 O00N 1.459(2) . ?
P006 C026 1.782(3) . ?
O007 C00R 1.406(3) . ?
O008 C00S 1.406(3) . ?
O009 C012 1.407(3) . ?
O00A C01J 1.416(3) . ?
O00B C00Z 1.396(3) . ?
O00C C00Y 1.407(3) . ?
O00E C01A 1.405(3) . ?
O00F C01S 1.407(3) . ?
O00G C01C 1.398(3) . ?
O00I C01W 1.402(3) . ?
O00K C01D 1.409(3) . ?
O00L C01V 1.418(3) . ?
C00P C00R 1.397(3) . ?
C00P C017 1.517(3) . ?
C00P C01B 1.408(3) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00Q C014 1.524(3) . ?
C00Q C01L 1.524(3) . ?
C00R C01E 1.387(3) . ?
C00S C014 1.391(3) . ?
C00S C01K 1.393(4) . ?
C00T C013 1.522(3) . ?
C00T C01D 1.391(4) . ?
C00T C01Y 1.413(3) . ?
C00U C012 1.389(4) . ?
C00U C01H 1.405(3) . ?
C00U C01M 1.525(3) . ?
C00V C00Y 1.393(3) . ?
C00V C010 1.525(3) . ?
C00V C014 1.409(3) . ?
C00W C016 1.396(3) . ?
C00W C01J 1.386(4) . ?
C00W C02B 1.511(3) . ?
C00X C00Z 1.401(3) . ?
C00X C01L 1.401(4) . ?
C00X C01M 1.522(3) . ?
C00Y C011 1.391(4) . ?
C00Z C01P 1.391(4) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01H 1.519(3) . ?
C011 C01K 1.401(4) . ?
C011 C02I 1.503(4) . ?
C012 C016 1.400(3) . ?
C013 H01E 0.9900 . ?
C013 H01F 0.9900 . ?
C013 C01F 1.526(3) . ?
C015 H01G 0.9900 . ?
C015 H01H 0.9900 . ?
C015 C01B 1.525(3) . ?
C015 C01Y 1.520(3) . ?
C016 C02G 1.503(4) . ?
C017 H01I 0.9900 . ?
C017 H01J 0.9900 . ?
C017 C01G 1.526(3) . ?
C018 C020 1.390(4) . ?
C018 C022 1.393(4) . ?
C019 C01D 1.391(4) . ?
C019 C01N 1.403(4) . ?
C019 C02U 1.503(4) . ?
C01A C01B 1.394(3) . ?
C01A C01U 1.388(4) . ?
C01C C01F 1.398(3) . ?
C01C C01O 1.390(4) . ?
C01E C01U 1.399(4) . ?
C01E C02S 1.506(3) . ?
C01F C01G 1.402(4) . ?
C01G C01S 1.395(3) . ?
C01H C01J 1.396(3) . ?
C01I C02J 1.396(4) . ?
C01I C02Z 1.395(5) . ?
C01K C02E 1.505(4) . ?
C01L C01W 1.399(3) . ?
C01M H01C 0.9900 . ?
C01M H01D 0.9900 . ?
C01N C01V 1.384(4) . ?
C01N C02A 1.508(4) . ?
C01O C01X 1.394(4) . ?
C01O C02L 1.515(4) . ?
C01P C01R 1.385(4) . ?
C01P C02D 1.508(3) . ?
C01Q C025 1.398(4) . ?
C01Q C02C 1.381(4) . ?
C01R C01W 1.399(3) . ?
C01R C02H 1.509(4) . ?
C01S C01X 1.398(3) . ?
C01T C02F 1.394(4) . ?
C01T C02N 1.397(4) . ?
C01U C029 1.507(3) . ?
C01V C01Y 1.390(4) . ?
C01X C02K 1.503(4) . ?
C01Z C021 1.403(4) . ?
C01Z C024 1.389(4) . ?
C020 H020 0.9500 . ?
C020 C028 1.387(4) . ?
C021 H021 0.9500 . ?
C021 C02T 1.388(4) . ?
C022 H022 0.9500 . ?
C022 C02M 1.389(4) . ?
C023 C02X 1.334(5) . ?
C023 C03A 1.493(4) . ?
C023 C03Y 1.553(6) . ?
C023 C8 1.423(12) . ?
C024 H024 0.9500 . ?
C024 C037 1.382(4) . ?
C025 H025 0.9500 . ?
C025 C036 1.379(4) . ?
C026 C02O 1.384(4) . ?
C026 C02Q 1.390(4) . ?
C027 C032 1.491(4) . ?
C027 C03C 1.329(5) . ?
C027 C03J 1.487(8) . ?
C027 C22 1.555(14) . ?
C028 H028 0.9500 . ?
C028 C02V 1.377(5) . ?
C029 H02W 0.9800 . ?
C029 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
C02A H02 0.9800 . ?
C02A H 0.9800 . ?
C02A HA 0.9800 . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02C H02D 0.9500 . ?
C02C C039 1.379(4) . ?
C02D H02E 0.9800 . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02E H02J 0.9800 . ?
C02F H1 0.9500 . ?
C02F C02R 1.391(4) . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02G H02M 0.9800 . ?
C02H H02N 0.9800 . ?
C02H H02O 0.9800 . ?
C02H H02P 0.9800 . ?
C02I H02Q 0.9800 . ?
C02I H02R 0.9800 . ?
C02I H02S 0.9800 . ?
C02J H02T 0.9500 . ?
C02J C03E 1.393(5) . ?
C02K H2 0.9800 . ?
C02K HB 0.9800 . ?
C02K HC 0.9800 . ?
C02L H3 0.9800 . ?
C02L HD 0.9800 . ?
C02L HE 0.9800 . ?
C02M H02U 0.9500 . ?
C02M C02V 1.375(5) . ?
C02N H4 0.9500 . ?
C02N C033 1.380(4) . ?
C02O H5 0.9500 . ?
C02O C03H 1.383(4) . ?
C02P C034 1.511(5) . ?
C02P C03G 1.496(5) . ?
C02P C03S 1.331(5) . ?
C02Q H6 0.9500 . ?
C02Q C03D 1.391(5) . ?
C02R H7 0.9500 . ?
C02R C02Y 1.373(5) . ?
C02S H8 0.9800 . ?
C02S HF 0.9800 . ?
C02S HG 0.9800 . ?
C02T H9 0.9500 . ?
C02T C030 1.380(5) . ?
C02U H10 0.9800 . ?
C02U HH 0.9800 . ?
C02U HI 0.9800 . ?
C02V H02V 0.9500 . ?
O02W C03V 1.210(11) . ?
C02X H12 0.9500 . ?
C02X HJ 0.9500 . ?
C02X C03V 1.521(8) . ?
C02X C6 1.34(2) . ?
C02Y H11 0.9500 . ?
C02Y C033 1.379(5) . ?
C02Z H02Z 0.9500 . ?
C02Z C03I 1.387(4) . ?
C030 H030 0.9500 . ?
C030 C037 1.381(5) . ?
C031 C034 1.516(5) . ?
C031 C03M 1.543(5) . ?
C031 C03W 1.526(6) . ?
C031 C03Z 1.520(5) . ?
C032 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C033 H033 0.9500 . ?
C034 H03T 0.9900 . ?
C034 H03U 0.9900 . ?
C035 C03J 1.547(8) . ?
C035 C047 1.585(7) . ?
C035 C048 1.493(7) . ?
C035 C04A 1.496(8) . ?
C035 C1 1.483(11) . ?
C035 C4 1.475(13) . ?
C035 C9 1.635(14) . ?
C035 C22 1.510(14) . ?
C036 H036 0.9500 . ?
C036 C03F 1.379(5) . ?
C037 H037 0.9500 . ?
O038 C03Q 1.219(5) . ?
C039 H039 0.9500 . ?
C039 C03F 1.372(5) . ?
C03A H03A 0.9800 . ?
C03A H03B 0.9800 . ?
C03A H03C 0.9800 . ?
C03B C03Y 1.526(6) . ?
C03B C042 1.480(6) . ?
C03B C044 1.510(6) . ?
C03B C049 1.606(6) . ?
C03B C5 1.768(15) . ?
C03B C2 1.418(15) . ?
C03B C3 1.422(15) . ?
C03B C8 1.611(12) . ?
C03C H03P 0.9500 . ?
C03C H03Q 0.9500 . ?
C03C C041 1.391(9) . ?
C03C C26 1.655(14) . ?
C03D H03D 0.9500 . ?
C03D C03K 1.379(6) . ?
C03E H03E 0.9500 . ?
C03E C03L 1.379(7) . ?
C03F H03F 0.9500 . ?
C03G H03V 0.9800 . ?
C03G H03W 0.9800 . ?
C03G H03X 0.9800 . ?
C03H H03H 0.9500 . ?
C03H C03K 1.367(6) . ?
C03I H03I 0.9500 . ?
C03I C03L 1.374(7) . ?
C03J H03R 0.9900 . ?
C03J H03S 0.9900 . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03M H03Y 0.9900 . ?
C03M HK 0.9900 . ?
C03M C03O 1.500(6) . ?
C03N C03U 1.350(7) . ?
C03N C040 1.513(7) . ?
C03N C045 1.509(6) . ?
C03O O03R 1.193(5) . ?
C03O C03S 1.476(6) . ?
C03P C03X 1.514(6) . ?
C03P C040 1.509(5) . ?
C03P C043 1.519(6) . ?
C03P C046 1.498(6) . ?
C03Q C03U 1.443(7) . ?
C03Q C03X 1.495(7) . ?
C03S H03Z 0.9500 . ?
O03T C041 1.209(11) . ?
C03U H14 0.9500 . ?
C03V C044 1.519(10) . ?
C03W H03 0.9800 . ?
C03W HL 0.9800 . ?
C03W HM 0.9800 . ?
C03X H15 0.9900 . ?
C03X HN 0.9900 . ?
C03Y H03G 0.9900 . ?
C03Y H03J 0.9900 . ?
C03Z H13 0.9800 . ?
C03Z HO 0.9800 . ?
C03Z HP 0.9800 . ?
C040 H04Q 0.9900 . ?
C040 H04R 0.9900 . ?
C041 C047 1.519(11) . ?
C042 H04A 0.9800 . ?
C042 H04B 0.9800 . ?
C042 H04C 0.9800 . ?
C043 H04S 0.9800 . ?
C043 H04T 0.9800 . ?
C043 H04U 0.9800 . ?
C044 H04D 0.9900 . ?
C044 H04E 0.9900 . ?
C045 H04V 0.9800 . ?
C045 H04W 0.9800 . ?
C045 H04X 0.9800 . ?
C046 H04Y 0.9800 . ?
C046 HQ 0.9800 . ?
C046 HR 0.9800 . ?
C047 H04I 0.9900 . ?
C047 H04J 0.9900 . ?
C048 H04K 0.9800 . ?
C048 H04L 0.9800 . ?
C048 H04M 0.9800 . ?
C049 H04F 0.9800 . ?
C049 H04G 0.9800 . ?
C049 H04H 0.9800 . ?
C04A H04N 0.9800 . ?
C04A H04O 0.9800 . ?
C04A H04P 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C26 1.48(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 O27 1.22(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.49(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O15 C6 1.21(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O008 P001 O00I 103.57(9) . . ?
O008 P001 C01Q 102.46(11) . . ?
O00I P001 C01Q 103.87(11) . . ?
O00M P001 O008 114.58(10) . . ?
O00M P001 O00I 113.62(10) . . ?
O00M P001 C01Q 117.10(12) . . ?
O009 P002 C018 103.53(10) . . ?
O00B P002 O009 104.03(10) . . ?
O00B P002 C018 102.35(11) . . ?
O00D P002 O009 113.78(10) . . ?
O00D P002 O00B 115.07(11) . . ?
O00D P002 C018 116.46(12) . . ?
O00G P003 O00K 103.98(10) . . ?
O00G P003 C01T 102.50(11) . . ?
O00H P003 O00G 115.32(11) . . ?
O00H P003 O00K 113.64(10) . . ?
O00H P003 C01T 116.85(12) . . ?
O00K P003 C01T 102.83(11) . . ?
O007 P004 O00F 103.64(9) . . ?
O007 P004 C01Z 102.03(11) . . ?
O00F P004 C01Z 103.88(11) . . ?
O00J P004 O007 114.69(10) . . ?
O00J P004 O00F 113.67(10) . . ?
O00J P004 C01Z 117.24(12) . . ?
O00A P005 O00C 104.09(10) . . ?
O00A P005 C01I 101.42(11) . . ?
O00C P005 C01I 101.47(11) . . ?
O00O P005 O00A 115.41(11) . . ?
O00O P005 O00C 114.95(12) . . ?
O00O P005 C01I 117.41(14) . . ?
O00E P006 C026 101.53(11) . . ?
O00L P006 O00E 103.73(10) . . ?
O00L P006 C026 102.47(11) . . ?
O00N P006 O00E 114.79(11) . . ?
O00N P006 O00L 115.26(11) . . ?
O00N P006 C026 117.08(13) . . ?
C00R O007 P004 122.62(15) . . ?
C00S O008 P001 121.82(15) . . ?
C012 O009 P002 121.85(15) . . ?
C01J O00A P005 123.21(16) . . ?
C00Z O00B P002 121.05(15) . . ?
C00Y O00C P005 123.91(15) . . ?
C01A O00E P006 122.24(15) . . ?
C01S O00F P004 118.29(15) . . ?
C01C O00G P003 121.91(15) . . ?
C01W O00I P001 117.69(15) . . ?
C01D O00K P003 123.20(15) . . ?
C01V O00L P006 121.92(16) . . ?
C00R C00P C017 119.1(2) . . ?
C00R C00P C01B 117.0(2) . . ?
C01B C00P C017 123.7(2) . . ?
H00A C00Q H00B 107.4 . . ?
C014 C00Q H00A 108.2 . . ?
C014 C00Q H00B 108.2 . . ?
C01L C00Q H00A 108.2 . . ?
C01L C00Q H00B 108.2 . . ?
C01L C00Q C014 116.31(19) . . ?
C00P C00R O007 118.5(2) . . ?
C01E C00R O007 116.2(2) . . ?
C01E C00R C00P 125.1(2) . . ?
C014 C00S O008 118.5(2) . . ?
C014 C00S C01K 125.3(2) . . ?
C01K C00S O008 116.0(2) . . ?
C01D C00T C013 119.3(2) . . ?
C01D C00T C01Y 117.3(2) . . ?
C01Y C00T C013 123.1(2) . . ?
C012 C00U C01H 117.5(2) . . ?
C012 C00U C01M 119.4(2) . . ?
C01H C00U C01M 122.9(2) . . ?
C00Y C00V C010 119.3(2) . . ?
C00Y C00V C014 117.4(2) . . ?
C014 C00V C010 123.3(2) . . ?
C016 C00W C02B 121.9(2) . . ?
C01J C00W C016 118.0(2) . . ?
C01J C00W C02B 120.0(2) . . ?
C00Z C00X C01M 118.7(2) . . ?
C01L C00X C00Z 117.2(2) . . ?
C01L C00X C01M 123.8(2) . . ?
C00V C00Y O00C 118.2(2) . . ?
C011 C00Y O00C 116.6(2) . . ?
C011 C00Y C00V 125.0(2) . . ?
O00B C00Z C00X 118.8(2) . . ?
C01P C00Z O00B 116.7(2) . . ?
C01P C00Z C00X 124.4(2) . . ?
C00V C010 H01A 108.8 . . ?
C00V C010 H01B 108.8 . . ?
H01A C010 H01B 107.7 . . ?
C01H C010 C00V 113.59(19) . . ?
C01H C010 H01A 108.8 . . ?
C01H C010 H01B 108.8 . . ?
C00Y C011 C01K 117.8(2) . . ?
C00Y C011 C02I 120.3(2) . . ?
C01K C011 C02I 121.9(2) . . ?
C00U C012 O009 119.2(2) . . ?
C00U C012 C016 125.0(2) . . ?
C016 C012 O009 115.5(2) . . ?
C00T C013 H01E 108.0 . . ?
C00T C013 H01F 108.0 . . ?
C00T C013 C01F 117.18(19) . . ?
H01E C013 H01F 107.2 . . ?
C01F C013 H01E 108.0 . . ?
C01F C013 H01F 108.0 . . ?
C00S C014 C00Q 119.5(2) . . ?
C00S C014 C00V 117.3(2) . . ?
C00V C014 C00Q 123.1(2) . . ?
H01G C015 H01H 107.7 . . ?
C01B C015 H01G 108.9 . . ?
C01B C015 H01H 108.9 . . ?
C01Y C015 H01G 108.9 . . ?
C01Y C015 H01H 108.9 . . ?
C01Y C015 C01B 113.52(19) . . ?
C00W C016 C012 117.2(2) . . ?
C00W C016 C02G 123.5(2) . . ?
C012 C016 C02G 119.2(2) . . ?
C00P C017 H01I 108.1 . . ?
C00P C017 H01J 108.1 . . ?
C00P C017 C01G 116.59(19) . . ?
H01I C017 H01J 107.3 . . ?
C01G C017 H01I 108.1 . . ?
C01G C017 H01J 108.1 . . ?
C020 C018 P002 122.7(2) . . ?
C020 C018 C022 119.8(2) . . ?
C022 C018 P002 117.3(2) . . ?
C01D C019 C01N 117.4(2) . . ?
C01D C019 C02U 119.1(2) . . ?
C01N C019 C02U 123.5(2) . . ?
C01B C01A O00E 118.1(2) . . ?
C01U C01A O00E 116.8(2) . . ?
C01U C01A C01B 125.0(2) . . ?
C00P C01B C015 123.0(2) . . ?
C01A C01B C00P 117.5(2) . . ?
C01A C01B C015 119.4(2) . . ?
C01F C01C O00G 119.2(2) . . ?
C01O C01C O00G 116.3(2) . . ?
C01O C01C C01F 124.3(2) . . ?
C00T C01D O00K 119.1(2) . . ?
C00T C01D C019 125.1(2) . . ?
C019 C01D O00K 115.6(2) . . ?
C00R C01E C01U 117.6(2) . . ?
C00R C01E C02S 120.3(2) . . ?
C01U C01E C02S 122.0(2) . . ?
C01C C01F C013 118.4(2) . . ?
C01C C01F C01G 117.7(2) . . ?
C01G C01F C013 123.6(2) . . ?
C01F C01G C017 122.8(2) . . ?
C01S C01G C017 119.1(2) . . ?
C01S C01G C01F 117.9(2) . . ?
C00U C01H C010 122.8(2) . . ?
C01J C01H C00U 117.4(2) . . ?
C01J C01H C010 119.7(2) . . ?
C02J C01I P005 119.6(3) . . ?
C02Z C01I P005 120.6(2) . . ?
C02Z C01I C02J 119.8(3) . . ?
C00W C01J O00A 116.6(2) . . ?
C00W C01J C01H 124.8(2) . . ?
C01H C01J O00A 118.2(2) . . ?
C00S C01K C011 117.2(2) . . ?
C00S C01K C02E 120.5(2) . . ?
C011 C01K C02E 122.3(2) . . ?
C00X C01L C00Q 122.7(2) . . ?
C01W C01L C00Q 119.0(2) . . ?
C01W C01L C00X 118.2(2) . . ?
C00U C01M H01C 108.0 . . ?
C00U C01M H01D 108.0 . . ?
C00X C01M C00U 117.11(19) . . ?
C00X C01M H01C 108.0 . . ?
C00X C01M H01D 108.0 . . ?
H01C C01M H01D 107.3 . . ?
C019 C01N C02A 122.4(2) . . ?
C01V C01N C019 117.7(2) . . ?
C01V C01N C02A 119.8(2) . . ?
C01C C01O C01X 118.0(2) . . ?
C01C C01O C02L 119.5(2) . . ?
C01X C01O C02L 122.5(2) . . ?
C00Z C01P C02D 118.7(2) . . ?
C01R C01P C00Z 118.3(2) . . ?
C01R C01P C02D 122.9(2) . . ?
C025 C01Q P001 117.4(2) . . ?
C02C C01Q P001 123.0(2) . . ?
C02C C01Q C025 119.5(3) . . ?
C01P C01R C01W 118.0(2) . . ?
C01P C01R C02H 122.6(2) . . ?
C01W C01R C02H 119.3(2) . . ?
C01G C01S O00F 119.4(2) . . ?
C01G C01S C01X 123.9(2) . . ?
C01X C01S O00F 116.5(2) . . ?
C02F C01T P003 117.2(2) . . ?
C02F C01T C02N 119.7(2) . . ?
C02N C01T P003 123.0(2) . . ?
C01A C01U C01E 117.6(2) . . ?
C01A C01U C029 120.4(2) . . ?
C01E C01U C029 122.0(2) . . ?
C01N C01V O00L 116.0(2) . . ?
C01N C01V C01Y 125.3(2) . . ?
C01Y C01V O00L 118.4(2) . . ?
C01L C01W O00I 119.3(2) . . ?
C01L C01W C01R 123.8(2) . . ?
C01R C01W O00I 116.8(2) . . ?
C01O C01X C01S 118.0(2) . . ?
C01O C01X C02K 122.2(2) . . ?
C01S C01X C02K 119.7(2) . . ?
C00T C01Y C015 122.7(2) . . ?
C01V C01Y C00T 117.1(2) . . ?
C01V C01Y C015 120.2(2) . . ?
C021 C01Z P004 118.0(2) . . ?
C024 C01Z P004 122.3(2) . . ?
C024 C01Z C021 119.4(2) . . ?
C018 C020 H020 120.4 . . ?
C028 C020 C018 119.2(3) . . ?
C028 C020 H020 120.4 . . ?
C01Z C021 H021 120.1 . . ?
C02T C021 C01Z 119.8(3) . . ?
C02T C021 H021 120.1 . . ?
C018 C022 H022 119.9 . . ?
C02M C022 C018 120.1(3) . . ?
C02M C022 H022 119.9 . . ?
C02X C023 C03A 123.4(3) . . ?
C02X C023 C03Y 120.8(3) . . ?
C02X C023 C8 119.5(6) . . ?
C03A C023 C03Y 115.1(3) . . ?
C8 C023 C03A 112.5(5) . . ?
C01Z C024 H024 119.9 . . ?
C037 C024 C01Z 120.2(3) . . ?
C037 C024 H024 119.9 . . ?
C01Q C025 H025 120.2 . . ?
C036 C025 C01Q 119.6(3) . . ?
C036 C025 H025 120.2 . . ?
C02O C026 P006 121.1(2) . . ?
C02O C026 C02Q 120.0(3) . . ?
C02Q C026 P006 118.9(2) . . ?
C032 C027 C22 114.0(5) . . ?
C03C C027 C032 122.8(3) . . ?
C03C C027 C03J 121.6(4) . . ?
C03C C027 C22 120.9(6) . . ?
C03J C027 C032 114.9(4) . . ?
C020 C028 H028 119.6 . . ?
C02V C028 C020 120.9(3) . . ?
C02V C028 H028 119.6 . . ?
C01U C029 H02W 109.5 . . ?
C01U C029 H02X 109.5 . . ?
C01U C029 H02Y 109.5 . . ?
H02W C029 H02X 109.5 . . ?
H02W C029 H02Y 109.5 . . ?
H02X C029 H02Y 109.5 . . ?
C01N C02A H02 109.5 . . ?
C01N C02A H 109.5 . . ?
C01N C02A HA 109.5 . . ?
H02 C02A H 109.5 . . ?
H02 C02A HA 109.5 . . ?
H C02A HA 109.5 . . ?
C00W C02B H02A 109.5 . . ?
C00W C02B H02B 109.5 . . ?
C00W C02B H02C 109.5 . . ?
H02A C02B H02B 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C01Q C02C H02D 120.0 . . ?
C039 C02C C01Q 120.0(3) . . ?
C039 C02C H02D 120.0 . . ?
C01P C02D H02E 109.5 . . ?
C01P C02D H02F 109.5 . . ?
C01P C02D H02G 109.5 . . ?
H02E C02D H02F 109.5 . . ?
H02E C02D H02G 109.5 . . ?
H02F C02D H02G 109.5 . . ?
C01K C02E H02H 109.5 . . ?
C01K C02E H02I 109.5 . . ?
C01K C02E H02J 109.5 . . ?
H02H C02E H02I 109.5 . . ?
H02H C02E H02J 109.5 . . ?
H02I C02E H02J 109.5 . . ?
C01T C02F H1 120.0 . . ?
C02R C02F C01T 119.9(3) . . ?
C02R C02F H1 120.0 . . ?
C016 C02G H02K 109.5 . . ?
C016 C02G H02L 109.5 . . ?
C016 C02G H02M 109.5 . . ?
H02K C02G H02L 109.5 . . ?
H02K C02G H02M 109.5 . . ?
H02L C02G H02M 109.5 . . ?
C01R C02H H02N 109.5 . . ?
C01R C02H H02O 109.5 . . ?
C01R C02H H02P 109.5 . . ?
H02N C02H H02O 109.5 . . ?
H02N C02H H02P 109.5 . . ?
H02O C02H H02P 109.5 . . ?
C011 C02I H02Q 109.5 . . ?
C011 C02I H02R 109.5 . . ?
C011 C02I H02S 109.5 . . ?
H02Q C02I H02R 109.5 . . ?
H02Q C02I H02S 109.5 . . ?
H02R C02I H02S 109.5 . . ?
C01I C02J H02T 120.4 . . ?
C03E C02J C01I 119.3(4) . . ?
C03E C02J H02T 120.4 . . ?
C01X C02K H2 109.5 . . ?
C01X C02K HB 109.5 . . ?
C01X C02K HC 109.5 . . ?
H2 C02K HB 109.5 . . ?
H2 C02K HC 109.5 . . ?
HB C02K HC 109.5 . . ?
C01O C02L H3 109.5 . . ?
C01O C02L HD 109.5 . . ?
C01O C02L HE 109.5 . . ?
H3 C02L HD 109.5 . . ?
H3 C02L HE 109.5 . . ?
HD C02L HE 109.5 . . ?
C022 C02M H02U 120.1 . . ?
C02V C02M C022 119.8(3) . . ?
C02V C02M H02U 120.1 . . ?
C01T C02N H4 120.4 . . ?
C033 C02N C01T 119.1(3) . . ?
C033 C02N H4 120.4 . . ?
C026 C02O H5 119.7 . . ?
C03H C02O C026 120.5(3) . . ?
C03H C02O H5 119.7 . . ?
C03G C02P C034 116.8(3) . . ?
C03S C02P C034 121.3(3) . . ?
C03S C02P C03G 121.9(4) . . ?
C026 C02Q H6 120.7 . . ?
C026 C02Q C03D 118.6(3) . . ?
C03D C02Q H6 120.7 . . ?
C02F C02R H7 119.9 . . ?
C02Y C02R C02F 120.1(3) . . ?
C02Y C02R H7 119.9 . . ?
C01E C02S H8 109.5 . . ?
C01E C02S HF 109.5 . . ?
C01E C02S HG 109.5 . . ?
H8 C02S HF 109.5 . . ?
H8 C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
C021 C02T H9 119.9 . . ?
C030 C02T C021 120.1(3) . . ?
C030 C02T H9 119.9 . . ?
C019 C02U H10 109.5 . . ?
C019 C02U HH 109.5 . . ?
C019 C02U HI 109.5 . . ?
H10 C02U HH 109.5 . . ?
H10 C02U HI 109.5 . . ?
HH C02U HI 109.5 . . ?
C028 C02V H02V 119.9 . . ?
C02M C02V C028 120.2(3) . . ?
C02M C02V H02V 119.9 . . ?
C023 C02X H12 119.6 . . ?
C023 C02X HJ 114.3 . . ?
C023 C02X C03V 120.9(4) . . ?
C023 C02X C6 131.5(11) . . ?
C03V C02X H12 119.6 . . ?
C6 C02X HJ 114.3 . . ?
C02R C02Y H11 120.0 . . ?
C02R C02Y C033 119.9(3) . . ?
C033 C02Y H11 120.0 . . ?
C01I C02Z H02Z 120.0 . . ?
C03I C02Z C01I 120.0(3) . . ?
C03I C02Z H02Z 120.0 . . ?
C02T C030 H030 119.9 . . ?
C02T C030 C037 120.2(3) . . ?
C037 C030 H030 119.9 . . ?
C034 C031 C03M 108.8(3) . . ?
C034 C031 C03W 110.1(3) . . ?
C034 C031 C03Z 110.9(3) . . ?
C03W C031 C03M 109.2(3) . . ?
C03Z C031 C03M 109.2(3) . . ?
C03Z C031 C03W 108.7(4) . . ?
C027 C032 H03M 109.5 . . ?
C027 C032 H03N 109.5 . . ?
C027 C032 H03O 109.5 . . ?
H03M C032 H03N 109.5 . . ?
H03M C032 H03O 109.5 . . ?
H03N C032 H03O 109.5 . . ?
C02N C033 H033 119.4 . . ?
C02Y C033 C02N 121.2(3) . . ?
C02Y C033 H033 119.4 . . ?
C02P C034 C031 114.7(3) . . ?
C02P C034 H03T 108.6 . . ?
C02P C034 H03U 108.6 . . ?
C031 C034 H03T 108.6 . . ?
C031 C034 H03U 108.6 . . ?
H03T C034 H03U 107.6 . . ?
C03J C035 C047 104.5(4) . . ?
C048 C035 C03J 111.5(4) . . ?
C048 C035 C047 108.7(4) . . ?
C048 C035 C04A 113.0(5) . . ?
C04A C035 C03J 109.9(4) . . ?
C04A C035 C047 108.9(5) . . ?
C1 C035 C9 103.6(8) . . ?
C1 C035 C22 114.4(8) . . ?
C4 C035 C1 115.0(8) . . ?
C4 C035 C9 106.0(10) . . ?
C4 C035 C22 110.4(7) . . ?
C22 C035 C9 106.4(8) . . ?
C025 C036 H036 119.8 . . ?
C03F C036 C025 120.4(3) . . ?
C03F C036 H036 119.8 . . ?
C024 C037 H037 119.8 . . ?
C030 C037 C024 120.4(3) . . ?
C030 C037 H037 119.8 . . ?
C02C C039 H039 119.7 . . ?
C03F C039 C02C 120.6(3) . . ?
C03F C039 H039 119.7 . . ?
C023 C03A H03A 109.5 . . ?
C023 C03A H03B 109.5 . . ?
C023 C03A H03C 109.5 . . ?
H03A C03A H03B 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C03Y C03B C049 107.1(4) . . ?
C042 C03B C03Y 113.0(4) . . ?
C042 C03B C044 113.1(4) . . ?
C042 C03B C049 106.4(4) . . ?
C044 C03B C03Y 109.5(4) . . ?
C044 C03B C049 107.4(4) . . ?
C2 C03B C5 105.3(11) . . ?
C2 C03B C3 123.5(11) . . ?
C2 C03B C8 110.9(9) . . ?
C3 C03B C5 103.9(9) . . ?
C3 C03B C8 112.9(8) . . ?
C8 C03B C5 95.8(7) . . ?
C027 C03C H03P 117.5 . . ?
C027 C03C H03Q 121.7 . . ?
C027 C03C C041 124.9(4) . . ?
C027 C03C C26 116.6(7) . . ?
C041 C03C H03P 117.5 . . ?
C26 C03C H03Q 121.7 . . ?
C02Q C03D H03D 119.6 . . ?
C03K C03D C02Q 120.8(3) . . ?
C03K C03D H03D 119.6 . . ?
C02J C03E H03E 119.9 . . ?
C03L C03E C02J 120.3(4) . . ?
C03L C03E H03E 119.9 . . ?
C036 C03F H03F 120.1 . . ?
C039 C03F C036 119.8(3) . . ?
C039 C03F H03F 120.1 . . ?
C02P C03G H03V 109.5 . . ?
C02P C03G H03W 109.5 . . ?
C02P C03G H03X 109.5 . . ?
H03V C03G H03W 109.5 . . ?
H03V C03G H03X 109.5 . . ?
H03W C03G H03X 109.5 . . ?
C02O C03H H03H 120.2 . . ?
C03K C03H C02O 119.7(4) . . ?
C03K C03H H03H 120.2 . . ?
C02Z C03I H03I 120.1 . . ?
C03L C03I C02Z 119.9(4) . . ?
C03L C03I H03I 120.1 . . ?
C027 C03J C035 114.1(5) . . ?
C027 C03J H03R 108.7 . . ?
C027 C03J H03S 108.7 . . ?
C035 C03J H03R 108.7 . . ?
C035 C03J H03S 108.7 . . ?
H03R C03J H03S 107.6 . . ?
C03D C03K H03K 119.8 . . ?
C03H C03K C03D 120.4(3) . . ?
C03H C03K H03K 119.8 . . ?
C03E C03L H03L 119.6 . . ?
C03I C03L C03E 120.8(3) . . ?
C03I C03L H03L 119.6 . . ?
C031 C03M H03Y 108.9 . . ?
C031 C03M HK 108.9 . . ?
H03Y C03M HK 107.7 . . ?
C03O C03M C031 113.4(3) . . ?
C03O C03M H03Y 108.9 . . ?
C03O C03M HK 108.9 . . ?
C03U C03N C040 120.2(4) . . ?
C03U C03N C045 123.3(5) . . ?
C045 C03N C040 116.5(5) . . ?
O03R C03O C03M 122.4(5) . . ?
O03R C03O C03S 121.2(5) . . ?
C03S C03O C03M 116.3(3) . . ?
C03X C03P C043 108.2(4) . . ?
C040 C03P C03X 110.0(4) . . ?
C040 C03P C043 109.1(4) . . ?
C046 C03P C03X 111.1(4) . . ?
C046 C03P C040 109.9(4) . . ?
C046 C03P C043 108.6(5) . . ?
O038 C03Q C03U 121.4(5) . . ?
O038 C03Q C03X 122.0(5) . . ?
C03U C03Q C03X 116.2(4) . . ?
C02P C03S C03O 122.8(4) . . ?
C02P C03S H03Z 118.6 . . ?
C03O C03S H03Z 118.6 . . ?
C03N C03U C03Q 123.4(4) . . ?
C03N C03U H14 118.3 . . ?
C03Q C03U H14 118.3 . . ?
O02W C03V C02X 121.5(7) . . ?
O02W C03V C044 120.6(7) . . ?
C044 C03V C02X 117.8(5) . . ?
C031 C03W H03 109.5 . . ?
C031 C03W HL 109.5 . . ?
C031 C03W HM 109.5 . . ?
H03 C03W HL 109.5 . . ?
H03 C03W HM 109.5 . . ?
HL C03W HM 109.5 . . ?
C03P C03X H15 108.7 . . ?
C03P C03X HN 108.7 . . ?
C03Q C03X C03P 114.3(4) . . ?
C03Q C03X H15 108.7 . . ?
C03Q C03X HN 108.7 . . ?
H15 C03X HN 107.6 . . ?
C023 C03Y H03G 109.3 . . ?
C023 C03Y H03J 109.3 . . ?
C03B C03Y C023 111.7(4) . . ?
C03B C03Y H03G 109.3 . . ?
C03B C03Y H03J 109.3 . . ?
H03G C03Y H03J 107.9 . . ?
C031 C03Z H13 109.5 . . ?
C031 C03Z HO 109.5 . . ?
C031 C03Z HP 109.5 . . ?
H13 C03Z HO 109.5 . . ?
H13 C03Z HP 109.5 . . ?
HO C03Z HP 109.5 . . ?
C03N C040 H04Q 108.2 . . ?
C03N C040 H04R 108.2 . . ?
C03P C040 C03N 116.2(4) . . ?
C03P C040 H04Q 108.2 . . ?
C03P C040 H04R 108.2 . . ?
H04Q C040 H04R 107.4 . . ?
C03C C041 C047 115.9(6) . . ?
O03T C041 C03C 123.9(8) . . ?
O03T C041 C047 120.1(8) . . ?
C03B C042 H04A 109.5 . . ?
C03B C042 H04B 109.5 . . ?
C03B C042 H04C 109.5 . . ?
H04A C042 H04B 109.5 . . ?
H04A C042 H04C 109.5 . . ?
H04B C042 H04C 109.5 . . ?
C03P C043 H04S 109.5 . . ?
C03P C043 H04T 109.5 . . ?
C03P C043 H04U 109.5 . . ?
H04S C043 H04T 109.5 . . ?
H04S C043 H04U 109.5 . . ?
H04T C043 H04U 109.5 . . ?
C03B C044 C03V 110.7(4) . . ?
C03B C044 H04D 109.5 . . ?
C03B C044 H04E 109.5 . . ?
C03V C044 H04D 109.5 . . ?
C03V C044 H04E 109.5 . . ?
H04D C044 H04E 108.1 . . ?
C03N C045 H04V 109.5 . . ?
C03N C045 H04W 109.5 . . ?
C03N C045 H04X 109.5 . . ?
H04V C045 H04W 109.5 . . ?
H04V C045 H04X 109.5 . . ?
H04W C045 H04X 109.5 . . ?
C03P C046 H04Y 109.5 . . ?
C03P C046 HQ 109.5 . . ?
C03P C046 HR 109.5 . . ?
H04Y C046 HQ 109.5 . . ?
H04Y C046 HR 109.5 . . ?
HQ C046 HR 109.5 . . ?
C035 C047 H04I 108.5 . . ?
C035 C047 H04J 108.5 . . ?
C041 C047 C035 114.9(4) . . ?
C041 C047 H04I 108.5 . . ?
C041 C047 H04J 108.5 . . ?
H04I C047 H04J 107.5 . . ?
C035 C048 H04K 109.5 . . ?
C035 C048 H04L 109.5 . . ?
C035 C048 H04M 109.5 . . ?
H04K C048 H04L 109.5 . . ?
H04K C048 H04M 109.5 . . ?
H04L C048 H04M 109.5 . . ?
C03B C049 H04F 109.5 . . ?
C03B C049 H04G 109.5 . . ?
C03B C049 H04H 109.5 . . ?
H04F C049 H04G 109.5 . . ?
H04F C049 H04H 109.5 . . ?
H04G C049 H04H 109.5 . . ?
C035 C04A H04N 109.5 . . ?
C035 C04A H04O 109.5 . . ?
C035 C04A H04P 109.5 . . ?
H04N C04A H04O 109.5 . . ?
H04N C04A H04P 109.5 . . ?
H04O C04A H04P 109.5 . . ?
C035 C1 H1A 109.5 . . ?
C035 C1 H1B 109.5 . . ?
C035 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C035 C4 H4A 109.8 . . ?
C035 C4 H4B 109.8 . . ?
C035 C4 C26 109.3(10) . . ?
H4A C4 H4B 108.3 . . ?
C26 C4 H4A 109.8 . . ?
C26 C4 H4B 109.8 . . ?
C035 C9 H9A 109.5 . . ?
C035 C9 H9B 109.5 . . ?
C035 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C027 C22 H22A 109.1 . . ?
C027 C22 H22B 109.1 . . ?
C035 C22 C027 112.3(8) . . ?
C035 C22 H22A 109.1 . . ?
C035 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C4 C26 C03C 119.0(11) . . ?
O27 C26 C03C 119.3(14) . . ?
O27 C26 C4 121.7(14) . . ?
C03B C5 H5A 108.1 . . ?
C03B C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 C03B 116.9(10) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C03B C2 H2A 109.5 . . ?
C03B C2 H2B 109.5 . . ?
C03B C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03B C3 H3A 109.5 . . ?
C03B C3 H3B 109.5 . . ?
C03B C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C023 C8 C03B 114.1(8) . . ?
C023 C8 H8A 108.7 . . ?
C023 C8 H8B 108.7 . . ?
C03B C8 H8A 108.7 . . ?
C03B C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C02X C6 C5 111.9(16) . . ?
O15 C6 C02X 128(2) . . ?
O15 C6 C5 120(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O008 C00S C014 80.8(2) . . . . ?
P001 O008 C00S C01K -104.4(2) . . . . ?
P001 O00I C01W C01L -78.7(2) . . . . ?
P001 O00I C01W C01R 104.9(2) . . . . ?
P001 C01Q C025 C036 175.5(2) . . . . ?
P001 C01Q C02C C039 -176.1(3) . . . . ?
P002 O009 C012 C00U -78.9(3) . . . . ?
P002 O009 C012 C016 106.6(2) . . . . ?
P002 O00B C00Z C00X 78.7(3) . . . . ?
P002 O00B C00Z C01P -105.4(2) . . . . ?
P002 C018 C020 C028 -173.9(2) . . . . ?
P002 C018 C022 C02M 174.4(2) . . . . ?
P003 O00G C01C C01F -77.9(3) . . . . ?
P003 O00G C01C C01O 106.9(2) . . . . ?
P003 O00K C01D C00T 79.7(3) . . . . ?
P003 O00K C01D C019 -105.9(2) . . . . ?
P003 C01T C02F C02R -176.2(2) . . . . ?
P003 C01T C02N C033 176.2(2) . . . . ?
P004 O007 C00R C00P -80.8(2) . . . . ?
P004 O007 C00R C01E 104.0(2) . . . . ?
P004 O00F C01S C01G 76.9(3) . . . . ?
P004 O00F C01S C01X -106.9(2) . . . . ?
P004 C01Z C021 C02T -174.3(2) . . . . ?
P004 C01Z C024 C037 174.6(2) . . . . ?
P005 O00A C01J C00W -102.2(2) . . . . ?
P005 O00A C01J C01H 84.4(3) . . . . ?
P005 O00C C00Y C00V -85.8(3) . . . . ?
P005 O00C C00Y C011 100.0(2) . . . . ?
P005 C01I C02J C03E 179.0(2) . . . . ?
P005 C01I C02Z C03I -178.7(3) . . . . ?
P006 O00E C01A C01B 86.3(3) . . . . ?
P006 O00E C01A C01U -98.1(2) . . . . ?
P006 O00L C01V C01N 100.9(2) . . . . ?
P006 O00L C01V C01Y -84.1(3) . . . . ?
P006 C026 C02O C03H -179.7(3) . . . . ?
P006 C026 C02Q C03D 178.8(3) . . . . ?
O007 P004 O00F C01S -94.73(18) . . . . ?
O007 P004 C01Z C021 -176.9(2) . . . . ?
O007 P004 C01Z C024 9.4(3) . . . . ?
O007 C00R C01E C01U 171.0(2) . . . . ?
O007 C00R C01E C02S -8.2(3) . . . . ?
O008 P001 O00I C01W 95.67(17) . . . . ?
O008 P001 C01Q C025 -174.4(2) . . . . ?
O008 P001 C01Q C02C 1.4(3) . . . . ?
O008 C00S C014 C00Q -3.6(3) . . . . ?
O008 C00S C014 C00V 172.25(19) . . . . ?
O008 C00S C01K C011 -171.3(2) . . . . ?
O008 C00S C01K C02E 7.3(3) . . . . ?
O009 P002 O00B C00Z -95.04(18) . . . . ?
O009 P002 C018 C020 -101.9(2) . . . . ?
O009 P002 C018 C022 82.5(2) . . . . ?
O009 C012 C016 C00W 172.7(2) . . . . ?
O009 C012 C016 C02G -5.0(3) . . . . ?
O00A P005 O00C C00Y 87.0(2) . . . . ?
O00A P005 C01I C02J -121.8(2) . . . . ?
O00A P005 C01I C02Z 58.0(3) . . . . ?
O00B P002 O009 C012 93.26(19) . . . . ?
O00B P002 C018 C020 6.0(2) . . . . ?
O00B P002 C018 C022 -169.6(2) . . . . ?
O00B C00Z C01P C01R -174.8(2) . . . . ?
O00B C00Z C01P C02D 3.1(3) . . . . ?
O00C P005 O00A C01J -86.3(2) . . . . ?
O00C P005 C01I C02J 131.1(2) . . . . ?
O00C P005 C01I C02Z -49.2(3) . . . . ?
O00C C00Y C011 C01K 172.2(2) . . . . ?
O00C C00Y C011 C02I -6.9(4) . . . . ?
O00D P002 O009 C012 -32.7(2) . . . . ?
O00D P002 O00B C00Z 30.1(2) . . . . ?
O00D P002 C018 C020 132.4(2) . . . . ?
O00D P002 C018 C022 -43.2(3) . . . . ?
O00E P006 O00L C01V 88.1(2) . . . . ?
O00E P006 C026 C02O 53.5(3) . . . . ?
O00E P006 C026 C02Q -124.2(2) . . . . ?
O00E C01A C01B C00P 172.1(2) . . . . ?
O00E C01A C01B C015 -6.5(3) . . . . ?
O00E C01A C01U C01E -173.1(2) . . . . ?
O00E C01A C01U C029 6.3(4) . . . . ?
O00F P004 O007 C00R 95.57(18) . . . . ?
O00F P004 C01Z C021 -69.4(2) . . . . ?
O00F P004 C01Z C024 116.9(2) . . . . ?
O00F C01S C01X C01O 178.6(2) . . . . ?
O00F C01S C01X C02K -3.7(4) . . . . ?
O00G P003 O00K C01D -91.93(19) . . . . ?
O00G P003 C01T C02F 171.0(2) . . . . ?
O00G P003 C01T C02N -5.6(3) . . . . ?
O00G C01C C01F C013 -4.0(3) . . . . ?
O00G C01C C01F C01G -176.8(2) . . . . ?
O00G C01C C01O C01X 175.0(2) . . . . ?
O00G C01C C01O C02L -3.0(3) . . . . ?
O00H P003 O00G C01C -31.7(2) . . . . ?
O00H P003 O00K C01D 34.2(2) . . . . ?
O00H P003 C01T C02F 43.9(3) . . . . ?
O00H P003 C01T C02N -132.7(2) . . . . ?
O00I P001 O008 C00S -95.81(19) . . . . ?
O00I P001 C01Q C025 78.0(2) . . . . ?
O00I P001 C01Q C02C -106.2(3) . . . . ?
O00J P004 O007 C00R -28.9(2) . . . . ?
O00J P004 O00F C01S 30.4(2) . . . . ?
O00J P004 C01Z C021 56.9(2) . . . . ?
O00J P004 C01Z C024 -116.8(2) . . . . ?
O00K P003 O00G C01C 93.42(19) . . . . ?
O00K P003 C01T C02F -81.3(2) . . . . ?
O00K P003 C01T C02N 102.1(2) . . . . ?
O00L P006 O00E C01A -89.74(19) . . . . ?
O00L P006 C026 C02O -53.5(3) . . . . ?
O00L P006 C026 C02Q 128.7(2) . . . . ?
O00L C01V C01Y C00T -173.3(2) . . . . ?
O00L C01V C01Y C015 5.0(3) . . . . ?
O00M P001 O008 C00S 28.5(2) . . . . ?
O00M P001 O00I C01W -29.3(2) . . . . ?
O00M P001 C01Q C025 -48.2(3) . . . . ?
O00M P001 C01Q C02C 127.6(3) . . . . ?
O00N P006 O00E C01A 36.9(2) . . . . ?
O00N P006 O00L C01V -38.2(2) . . . . ?
O00N P006 C026 C02O 179.3(2) . . . . ?
O00N P006 C026 C02Q 1.6(3) . . . . ?
O00O P005 O00A C01J 40.6(2) . . . . ?
O00O P005 O00C C00Y -40.2(2) . . . . ?
O00O P005 C01I C02J 4.9(3) . . . . ?
O00O P005 C01I C02Z -175.3(2) . . . . ?
C00P C00R C01E C01U -3.8(4) . . . . ?
C00P C00R C01E C02S 176.9(2) . . . . ?
C00P C017 C01G C01F 90.7(3) . . . . ?
C00P C017 C01G C01S -95.5(3) . . . . ?
C00Q C01L C01W O00I -3.0(3) . . . . ?
C00Q C01L C01W C01R 173.0(2) . . . . ?
C00R C00P C017 C01G 86.0(3) . . . . ?
C00R C00P C01B C015 179.2(2) . . . . ?
C00R C00P C01B C01A 0.7(3) . . . . ?
C00R C01E C01U C01A 1.3(4) . . . . ?
C00R C01E C01U C029 -178.1(2) . . . . ?
C00T C013 C01F C01C 93.8(3) . . . . ?
C00T C013 C01F C01G -93.8(3) . . . . ?
C00U C012 C016 C00W -1.5(4) . . . . ?
C00U C012 C016 C02G -179.1(2) . . . . ?
C00U C01H C01J O00A 172.2(2) . . . . ?
C00U C01H C01J C00W -0.6(4) . . . . ?
C00V C00Y C011 C01K -1.6(4) . . . . ?
C00V C00Y C011 C02I 179.4(2) . . . . ?
C00V C010 C01H C00U 93.6(3) . . . . ?
C00V C010 C01H C01J -89.3(3) . . . . ?
C00X C00Z C01P C01R 0.9(4) . . . . ?
C00X C00Z C01P C02D 178.8(2) . . . . ?
C00X C01L C01W O00I -178.3(2) . . . . ?
C00X C01L C01W C01R -2.3(4) . . . . ?
C00Y C00V C010 C01H 87.5(3) . . . . ?
C00Y C00V C014 C00Q 174.9(2) . . . . ?
C00Y C00V C014 C00S -0.8(3) . . . . ?
C00Y C011 C01K C00S -1.3(4) . . . . ?
C00Y C011 C01K C02E -179.8(2) . . . . ?
C00Z C00X C01L C00Q -175.4(2) . . . . ?
C00Z C00X C01L C01W -0.2(3) . . . . ?
C00Z C00X C01M C00U -92.4(3) . . . . ?
C00Z C01P C01R C01W -3.2(4) . . . . ?
C00Z C01P C01R C02H 175.5(2) . . . . ?
C010 C00V C00Y O00C 7.0(3) . . . . ?
C010 C00V C00Y C011 -179.3(2) . . . . ?
C010 C00V C014 C00Q -3.0(3) . . . . ?
C010 C00V C014 C00S -178.8(2) . . . . ?
C010 C01H C01J O00A -5.1(3) . . . . ?
C010 C01H C01J C00W -178.0(2) . . . . ?
C012 C00U C01H C010 176.8(2) . . . . ?
C012 C00U C01H C01J -0.4(3) . . . . ?
C012 C00U C01M C00X 88.7(3) . . . . ?
C013 C00T C01D O00K -3.4(3) . . . . ?
C013 C00T C01D C019 -177.2(2) . . . . ?
C013 C00T C01Y C015 -3.1(4) . . . . ?
C013 C00T C01Y C01V 175.1(2) . . . . ?
C013 C01F C01G C017 1.8(3) . . . . ?
C013 C01F C01G C01S -172.0(2) . . . . ?
C014 C00Q C01L C00X -91.1(3) . . . . ?
C014 C00Q C01L C01W 93.8(3) . . . . ?
C014 C00S C01K C011 3.2(4) . . . . ?
C014 C00S C01K C02E -178.3(2) . . . . ?
C014 C00V C00Y O00C -171.0(2) . . . . ?
C014 C00V C00Y C011 2.7(4) . . . . ?
C014 C00V C010 C01H -94.6(3) . . . . ?
C016 C00W C01J O00A -172.3(2) . . . . ?
C016 C00W C01J C01H 0.7(4) . . . . ?
C017 C00P C00R O007 4.0(3) . . . . ?
C017 C00P C00R C01E 178.7(2) . . . . ?
C017 C00P C01B C015 3.5(3) . . . . ?
C017 C00P C01B C01A -175.1(2) . . . . ?
C017 C01G C01S O00F 5.1(3) . . . . ?
C017 C01G C01S C01X -170.8(2) . . . . ?
C018 P002 O009 C012 -160.08(19) . . . . ?
C018 P002 O00B C00Z 157.41(18) . . . . ?
C018 C020 C028 C02V -0.1(4) . . . . ?
C018 C022 C02M C02V -0.3(5) . . . . ?
C019 C01N C01V O00L 174.0(2) . . . . ?
C019 C01N C01V C01Y -0.5(4) . . . . ?
C01B C00P C00R O007 -171.9(2) . . . . ?
C01B C00P C00R C01E 2.8(4) . . . . ?
C01B C00P C017 C01G -98.3(3) . . . . ?
C01B C015 C01Y C00T -93.2(3) . . . . ?
C01B C015 C01Y C01V 88.6(3) . . . . ?
C01B C01A C01U C01E 2.1(4) . . . . ?
C01B C01A C01U C029 -178.5(2) . . . . ?
C01C C01F C01G C017 174.3(2) . . . . ?
C01C C01F C01G C01S 0.4(3) . . . . ?
C01C C01O C01X C01S 3.5(4) . . . . ?
C01C C01O C01X C02K -174.1(3) . . . . ?
C01D C00T C013 C01F -87.4(3) . . . . ?
C01D C00T C01Y C015 -178.1(2) . . . . ?
C01D C00T C01Y C01V 0.1(3) . . . . ?
C01D C019 C01N C01V -1.3(4) . . . . ?
C01D C019 C01N C02A 176.0(2) . . . . ?
C01F C01C C01O C01X 0.0(4) . . . . ?
C01F C01C C01O C02L -178.0(2) . . . . ?
C01F C01G C01S O00F 179.2(2) . . . . ?
C01F C01G C01S C01X 3.3(4) . . . . ?
C01G C01S C01X C01O -5.3(4) . . . . ?
C01G C01S C01X C02K 172.4(2) . . . . ?
C01H C00U C012 O009 -172.4(2) . . . . ?
C01H C00U C012 C016 1.5(4) . . . . ?
C01H C00U C01M C00X -97.4(3) . . . . ?
C01I P005 O00A C01J 168.6(2) . . . . ?
C01I P005 O00C C00Y -167.9(2) . . . . ?
C01I C02J C03E C03L 0.0(5) . . . . ?
C01I C02Z C03I C03L -0.6(6) . . . . ?
C01J C00W C016 C012 0.4(4) . . . . ?
C01J C00W C016 C02G 177.9(2) . . . . ?
C01K C00S C014 C00Q -178.0(2) . . . . ?
C01K C00S C014 C00V -2.1(4) . . . . ?
C01L C00Q C014 C00S -86.4(3) . . . . ?
C01L C00Q C014 C00V 98.0(3) . . . . ?
C01L C00X C00Z O00B 176.4(2) . . . . ?
C01L C00X C00Z C01P 0.9(4) . . . . ?
C01L C00X C01M C00U 94.0(3) . . . . ?
C01M C00U C012 O009 1.8(3) . . . . ?
C01M C00U C012 C016 175.8(2) . . . . ?
C01M C00U C01H C010 2.8(4) . . . . ?
C01M C00U C01H C01J -174.5(2) . . . . ?
C01M C00X C00Z O00B 2.4(3) . . . . ?
C01M C00X C00Z C01P -173.1(2) . . . . ?
C01M C00X C01L C00Q -1.7(3) . . . . ?
C01M C00X C01L C01W 173.5(2) . . . . ?
C01N C019 C01D O00K -171.3(2) . . . . ?
C01N C019 C01D C00T 2.6(4) . . . . ?
C01N C01V C01Y C00T 1.1(4) . . . . ?
C01N C01V C01Y C015 179.4(2) . . . . ?
C01O C01C C01F C013 170.8(2) . . . . ?
C01O C01C C01F C01G -2.0(4) . . . . ?
C01P C01R C01W O00I -179.8(2) . . . . ?
C01P C01R C01W C01L 4.1(4) . . . . ?
C01Q P001 O008 C00S 156.38(18) . . . . ?
C01Q P001 O00I C01W -157.58(17) . . . . ?
C01Q C025 C036 C03F 0.9(5) . . . . ?
C01Q C02C C039 C03F 0.7(5) . . . . ?
C01T P003 O00G C01C -159.75(19) . . . . ?
C01T P003 O00K C01D 161.49(19) . . . . ?
C01T C02F C02R C02Y 0.5(5) . . . . ?
C01T C02N C033 C02Y -0.8(5) . . . . ?
C01U C01A C01B C00P -3.1(4) . . . . ?
C01U C01A C01B C015 178.3(2) . . . . ?
C01Y C00T C013 C01F 97.7(3) . . . . ?
C01Y C00T C01D O00K 171.7(2) . . . . ?
C01Y C00T C01D C019 -2.1(4) . . . . ?
C01Y C015 C01B C00P 94.2(3) . . . . ?
C01Y C015 C01B C01A -87.3(3) . . . . ?
C01Z P004 O007 C00R -156.73(18) . . . . ?
C01Z P004 O00F C01S 158.95(18) . . . . ?
C01Z C021 C02T C030 -0.7(5) . . . . ?
C01Z C024 C037 C030 -0.4(5) . . . . ?
C020 C018 C022 C02M -1.4(4) . . . . ?
C020 C028 C02V C02M -1.5(5) . . . . ?
C021 C01Z C024 C037 1.0(4) . . . . ?
C021 C02T C030 C037 1.3(5) . . . . ?
C022 C018 C020 C028 1.6(4) . . . . ?
C022 C02M C02V C028 1.7(5) . . . . ?
C023 C02X C03V O02W -176.6(8) . . . . ?
C023 C02X C03V C044 6.7(9) . . . . ?
C023 C02X C6 C5 6(2) . . . . ?
C023 C02X C6 O15 -180(2) . . . . ?
C024 C01Z C021 C02T -0.4(4) . . . . ?
C025 C01Q C02C C039 -0.4(5) . . . . ?
C025 C036 C03F C039 -0.7(5) . . . . ?
C026 P006 O00E C01A 164.20(19) . . . . ?
C026 P006 O00L C01V -166.5(2) . . . . ?
C026 C02O C03H C03K 2.1(6) . . . . ?
C026 C02Q C03D C03K -0.2(5) . . . . ?
C027 C03C C041 O03T -176.3(8) . . . . ?
C027 C03C C041 C047 0.7(11) . . . . ?
C027 C03C C26 C4 2.5(17) . . . . ?
C027 C03C C26 O27 178.7(13) . . . . ?
C02A C01N C01V O00L -3.3(4) . . . . ?
C02A C01N C01V C01Y -177.9(2) . . . . ?
C02B C00W C016 C012 -176.6(2) . . . . ?
C02B C00W C016 C02G 1.0(4) . . . . ?
C02B C00W C01J O00A 4.7(4) . . . . ?
C02B C00W C01J C01H 177.7(2) . . . . ?
C02C C01Q C025 C036 -0.4(4) . . . . ?
C02C C039 C03F C036 -0.2(6) . . . . ?
C02D C01P C01R C01W 179.0(2) . . . . ?
C02D C01P C01R C02H -2.2(4) . . . . ?
C02F C01T C02N C033 -0.3(4) . . . . ?
C02F C02R C02Y C033 -1.6(5) . . . . ?
C02H C01R C01W O00I 1.4(3) . . . . ?
C02H C01R C01W C01L -174.7(2) . . . . ?
C02I C011 C01K C00S 177.8(2) . . . . ?
C02I C011 C01K C02E -0.8(4) . . . . ?
C02J C01I C02Z C03I 1.0(5) . . . . ?
C02J C03E C03L C03I 0.5(6) . . . . ?
C02L C01O C01X C01S -178.6(2) . . . . ?
C02L C01O C01X C02K 3.8(4) . . . . ?
C02N C01T C02F C02R 0.4(5) . . . . ?
C02O C026 C02Q C03D 1.0(5) . . . . ?
C02O C03H C03K C03D -1.3(6) . . . . ?
C02Q C026 C02O C03H -2.0(5) . . . . ?
C02Q C03D C03K C03H 0.4(6) . . . . ?
C02R C02Y C033 C02N 1.8(5) . . . . ?
C02S C01E C01U C01A -179.5(2) . . . . ?
C02S C01E C01U C029 1.1(4) . . . . ?
C02T C030 C037 C024 -0.7(5) . . . . ?
C02U C019 C01D O00K 6.8(3) . . . . ?
C02U C019 C01D C00T -179.2(2) . . . . ?
C02U C019 C01N C01V -179.3(2) . . . . ?
C02U C019 C01N C02A -2.0(4) . . . . ?
O02W C03V C044 C03B 148.6(8) . . . . ?
C02X C023 C03Y C03B 28.1(6) . . . . ?
C02X C023 C8 C03B -37.9(14) . . . . ?
C02X C03V C044 C03B -34.6(8) . . . . ?
C02Z C01I C02J C03E -0.7(5) . . . . ?
C02Z C03I C03L C03E -0.2(7) . . . . ?
C031 C03M C03O O03R 149.4(5) . . . . ?
C031 C03M C03O C03S -33.7(5) . . . . ?
C032 C027 C03C C041 166.8(6) . . . . ?
C032 C027 C03C C26 -161.0(8) . . . . ?
C032 C027 C03J C035 163.8(4) . . . . ?
C032 C027 C22 C035 -169.8(6) . . . . ?
C034 C02P C03S C03O 2.1(6) . . . . ?
C034 C031 C03M C03O 53.6(4) . . . . ?
C035 C4 C26 C03C -33.6(18) . . . . ?
C035 C4 C26 O27 150.3(16) . . . . ?
O038 C03Q C03U C03N -176.6(4) . . . . ?
O038 C03Q C03X C03P 150.0(4) . . . . ?
C03A C023 C02X C03V -173.5(5) . . . . ?
C03A C023 C02X C6 152.8(15) . . . . ?
C03A C023 C03Y C03B -160.9(4) . . . . ?
C03A C023 C8 C03B 165.6(7) . . . . ?
C03B C5 C6 C02X 26(2) . . . . ?
C03B C5 C6 O15 -149(2) . . . . ?
C03C C027 C03J C035 -25.5(7) . . . . ?
C03C C027 C22 C035 26.8(12) . . . . ?
C03C C041 C047 C035 29.6(10) . . . . ?
C03G C02P C034 C031 -161.6(3) . . . . ?
C03G C02P C03S C03O -175.7(4) . . . . ?
C03J C027 C03C C041 -3.1(8) . . . . ?
C03J C035 C047 C041 -52.6(7) . . . . ?
C03M C031 C034 C02P -46.7(4) . . . . ?
C03M C03O C03S C02P 5.0(6) . . . . ?
O03R C03O C03S C02P -178.1(5) . . . . ?
C03S C02P C034 C031 20.5(5) . . . . ?
O03T C041 C047 C035 -153.3(9) . . . . ?
C03U C03N C040 C03P 16.1(6) . . . . ?
C03U C03Q C03X C03P -37.3(5) . . . . ?
C03W C031 C034 C02P -166.3(3) . . . . ?
C03W C031 C03M C03O 173.8(4) . . . . ?
C03X C03P C040 C03N -40.6(5) . . . . ?
C03X C03Q C03U C03N 10.7(6) . . . . ?
C03Y C023 C02X C03V -3.3(6) . . . . ?
C03Y C03B C044 C03V 58.4(6) . . . . ?
C03Z C031 C034 C02P 73.4(4) . . . . ?
C03Z C031 C03M C03O -67.5(4) . . . . ?
C040 C03N C03U C03Q 0.1(6) . . . . ?
C040 C03P C03X C03Q 51.3(5) . . . . ?
C042 C03B C03Y C023 71.7(5) . . . . ?
C042 C03B C044 C03V -68.5(6) . . . . ?
C043 C03P C03X C03Q -67.8(5) . . . . ?
C043 C03P C040 C03N 77.9(5) . . . . ?
C044 C03B C03Y C023 -55.3(5) . . . . ?
C045 C03N C03U C03Q -177.6(4) . . . . ?
C045 C03N C040 C03P -166.0(4) . . . . ?
C046 C03P C03X C03Q 173.1(5) . . . . ?
C046 C03P C040 C03N -163.1(5) . . . . ?
C047 C035 C03J C027 49.7(6) . . . . ?
C048 C035 C03J C027 166.9(5) . . . . ?
C048 C035 C047 C041 -171.8(6) . . . . ?
C049 C03B C03Y C023 -171.5(5) . . . . ?
C049 C03B C044 C03V 174.4(5) . . . . ?
C04A C035 C03J C027 -67.0(7) . . . . ?
C04A C035 C047 C041 64.8(7) . . . . ?
C1 C035 C4 C26 -69.7(13) . . . . ?
C1 C035 C22 C027 72.0(10) . . . . ?
C4 C035 C22 C027 -59.6(11) . . . . ?
C9 C035 C4 C26 176.4(12) . . . . ?
C9 C035 C22 C027 -174.2(10) . . . . ?
C22 C027 C03C C26 0.9(10) . . . . ?
C22 C035 C4 C26 61.6(14) . . . . ?
C5 C03B C8 C023 56.5(11) . . . . ?
C2 C03B C5 C6 60.3(15) . . . . ?
C2 C03B C8 C023 -52.4(16) . . . . ?
C3 C03B C5 C6 -168.6(14) . . . . ?
C3 C03B C8 C023 164.2(12) . . . . ?
C8 C023 C02X C6 -1.1(17) . . . . ?
C8 C03B C5 C6 -53.3(13) . . . . ?

_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_q1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2251928'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H9 O3 P, C45 H39 O9 P3'
_chemical_formula_sum            'C48 H48 O12 P4'
_chemical_formula_weight         940.74
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4445(3)
_cell_length_b                   16.5520(4)
_cell_length_c                   25.2164(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.4610(10)
_cell_angle_gamma                90
_cell_volume                     4331.66(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8679
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.9382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1582
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            107896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                7130
_reflns_number_total             9924
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+0.3992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00Q(H00C,H00D), C00U(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C011(H011), C015(H015), C016(H016), C018(H018), C01C(H01J), C01E(H01N),
 C01G(H01R), C01H(H01S), C01K(H01W), C01L(H01X), C01M(H01Y), C01N(H01Z),
 C01O(H01), C01P(H1), C01R(H2)
2.c Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01B(H01G,H01H,H01I), C01D(H01K,
 H01L,H01M), C01F(H01O,H01P,H01Q), C01I(H01T,H01U,H01V), C01J(H3,H,HA), C01Q(H4,
 HB,HC), C01S(H5,HD,HE)
;
_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 0.18182(5) 0.25122(3) 0.30546(2) 0.02581(13) Uani 1 1 d . . . . .
P002 P 0.67827(5) 0.04295(3) 0.41772(2) 0.02470(13) Uani 1 1 d . . . . .
P003 P 0.54429(6) 0.48968(3) 0.34356(2) 0.02471(13) Uani 1 1 d . . . . .
P004 P 0.45702(5) 0.17380(3) 0.13896(2) 0.02547(13) Uani 1 1 d . . . . .
O005 O 0.60869(14) 0.49059(8) 0.28932(5) 0.0265(3) Uani 1 1 d . . . . .
O006 O 0.73744(14) 0.01828(8) 0.36468(5) 0.0257(3) Uani 1 1 d . . . . .
O007 O 0.74989(14) 0.12524(8) 0.43583(5) 0.0265(3) Uani 1 1 d . . . . .
O008 O 0.56558(14) 0.11076(8) 0.16014(5) 0.0250(3) Uani 1 1 d . . . . .
O009 O 0.53348(14) 0.25605(8) 0.13400(5) 0.0257(3) Uani 1 1 d . . . . .
O00A O 0.64417(15) 0.44168(8) 0.38401(6) 0.0267(3) Uani 1 1 d . . . . .
O00B O 0.34933(15) 0.17860(9) 0.17083(6) 0.0338(4) Uani 1 1 d . . . . .
O00C O 0.53758(14) 0.04777(9) 0.41320(6) 0.0331(4) Uani 1 1 d . . . . .
O00D O 0.41241(15) 0.45879(9) 0.33862(6) 0.0351(4) Uani 1 1 d . . . . .
O00E O 0.26394(16) 0.17836(10) 0.33024(7) 0.0406(4) Uani 1 1 d . . . . .
O00F O 0.14945(17) 0.29716(10) 0.35743(6) 0.0398(4) Uani 1 1 d . . . . .
O00G O 0.06035(16) 0.23023(12) 0.27389(7) 0.0458(4) Uani 1 1 d . . . . .
C00H C 0.64326(19) 0.29767(11) 0.21917(7) 0.0214(4) Uani 1 1 d . . . . .
C00I C 0.74345(19) 0.23017(12) 0.36933(7) 0.0212(4) Uani 1 1 d . . . . .
C00J C 0.6838(2) 0.04759(12) 0.31419(8) 0.0227(4) Uani 1 1 d . . . . .
C00K C 0.7620(2) 0.35140(12) 0.30694(8) 0.0224(4) Uani 1 1 d . . . . .
H00A H 0.7933 0.4064 0.3169 0.027 Uiso 1 1 calc R U . . .
H00B H 0.8361 0.3203 0.2965 0.027 Uiso 1 1 calc R U . . .
C00L C 0.66086(19) 0.35778(11) 0.25896(8) 0.0208(4) Uani 1 1 d . . . . .
C00M C 0.59906(19) 0.09382(12) 0.21475(8) 0.0216(4) Uani 1 1 d . . . . .
C00N C 0.72510(19) 0.12228(11) 0.29738(8) 0.0207(4) Uani 1 1 d . . . . .
C00O C 0.71597(19) 0.31150(12) 0.35588(8) 0.0213(4) Uani 1 1 d . . . . .
C00P C 0.5532(2) 0.02122(12) 0.23272(8) 0.0245(4) Uani 1 1 d . . . . .
C00Q C 0.72882(19) 0.22291(11) 0.21942(8) 0.0210(4) Uani 1 1 d . . . . .
H00C H 0.7413 0.2101 0.1820 0.025 Uiso 1 1 calc R U . . .
H00D H 0.8144 0.2369 0.2382 0.025 Uiso 1 1 calc R U . . .
C00R C 0.6072(2) 0.32695(12) 0.43709(8) 0.0258(4) Uani 1 1 d . . . . .
C00S C 0.5851(2) 0.42705(11) 0.25182(8) 0.0240(4) Uani 1 1 d . . . . .
C00T C 0.5481(2) 0.31212(12) 0.17659(8) 0.0232(4) Uani 1 1 d . . . . .
C00U C 0.81514(19) 0.17396(12) 0.33521(8) 0.0222(4) Uani 1 1 d . . . . .
H00E H 0.8719 0.1381 0.3589 0.027 Uiso 1 1 calc R U . . .
H00F H 0.8705 0.2066 0.3141 0.027 Uiso 1 1 calc R U . . .
C00V C 0.4705(2) 0.38003(12) 0.17083(8) 0.0254(4) Uani 1 1 d . . . . .
C00W C 0.6513(2) 0.35681(11) 0.39115(8) 0.0241(4) Uani 1 1 d . . . . .
C00X C 0.6372(2) 0.24666(13) 0.45110(8) 0.0279(5) Uani 1 1 d . . . . .
C00Y C 0.4915(2) 0.44073(12) 0.20933(8) 0.0262(5) Uani 1 1 d . . . . .
C00Z C 0.68164(19) 0.14663(11) 0.24494(8) 0.0207(4) Uani 1 1 d . . . . .
C010 C 0.5989(2) -0.00334(12) 0.28447(8) 0.0249(4) Uani 1 1 d . . . . .
C011 C 0.6705(2) 0.61525(13) 0.40221(8) 0.0295(5) Uani 1 1 d . . . . .
H011 H 0.7352 0.5774 0.4149 0.035 Uiso 1 1 calc R U . . .
C012 C 0.7062(2) 0.20221(12) 0.41721(8) 0.0245(4) Uani 1 1 d . . . . .
C013 C 0.7543(2) -0.02645(12) 0.46526(8) 0.0268(5) Uani 1 1 d . . . . .
C014 C 0.5656(2) 0.59091(12) 0.36694(8) 0.0255(4) Uani 1 1 d . . . . .
C015 C 0.4715(2) 0.64661(13) 0.34842(9) 0.0338(5) Uani 1 1 d . . . . .
H015 H 0.3992 0.6300 0.3246 0.041 Uiso 1 1 calc R U . . .
C016 C 0.5869(3) 0.75034(13) 0.39967(9) 0.0350(5) Uani 1 1 d . . . . .
H016 H 0.5946 0.8051 0.4108 0.042 Uiso 1 1 calc R U . . .
C017 C 0.4253(2) 0.14220(13) 0.07127(9) 0.0326(5) Uani 1 1 d . . . . .
C018 C 0.6799(2) 0.69538(14) 0.41876(9) 0.0339(5) Uani 1 1 d . . . . .
H018 H 0.7506 0.7123 0.4433 0.041 Uiso 1 1 calc R U . . .
C019 C 0.4575(2) -0.02728(13) 0.19651(9) 0.0339(5) Uani 1 1 d . . . . .
H01A H 0.3715 -0.0036 0.1965 0.051 Uiso 1 1 calc R U . . .
H01B H 0.4565 -0.0831 0.2094 0.051 Uiso 1 1 calc R U . . .
H01C H 0.4823 -0.0266 0.1602 0.051 Uiso 1 1 calc R U . . .
C01A C 0.5586(2) -0.08228(13) 0.30780(9) 0.0356(5) Uani 1 1 d . . . . .
H01D H 0.6327 -0.1067 0.3292 0.053 Uiso 1 1 calc R U . . .
H01E H 0.5267 -0.1191 0.2788 0.053 Uiso 1 1 calc R U . . .
H01F H 0.4900 -0.0722 0.3305 0.053 Uiso 1 1 calc R U . . .
C01B C 0.4154(3) 0.51844(13) 0.20573(10) 0.0393(6) Uani 1 1 d . . . . .
H01G H 0.3401 0.5126 0.2254 0.059 Uiso 1 1 calc R U . . .
H01H H 0.3867 0.5305 0.1682 0.059 Uiso 1 1 calc R U . . .
H01I H 0.4698 0.5626 0.2212 0.059 Uiso 1 1 calc R U . . .
C01C C 0.6917(2) -0.04589(14) 0.50928(9) 0.0369(6) Uani 1 1 d . . . . .
H01J H 0.6085 -0.0246 0.5126 0.044 Uiso 1 1 calc R U . . .
C01D C 0.3649(2) 0.38709(14) 0.12503(9) 0.0352(5) Uani 1 1 d . . . . .
H01K H 0.3764 0.3453 0.0985 0.053 Uiso 1 1 calc R U . . .
H01L H 0.3687 0.4405 0.1085 0.053 Uiso 1 1 calc R U . . .
H01M H 0.2810 0.3800 0.1383 0.053 Uiso 1 1 calc R U . . .
C01E C 0.4834(3) 0.72685(14) 0.36490(9) 0.0386(6) Uani 1 1 d . . . . .
H01N H 0.4198 0.7653 0.3520 0.046 Uiso 1 1 calc R U . . .
C01F C 0.6014(3) 0.21089(14) 0.50231(9) 0.0409(6) Uani 1 1 d . . . . .
H01O H 0.5083 0.2011 0.4990 0.061 Uiso 1 1 calc R U . . .
H01P H 0.6251 0.2486 0.5318 0.061 Uiso 1 1 calc R U . . .
H01Q H 0.6474 0.1598 0.5095 0.061 Uiso 1 1 calc R U . . .
C01G C 0.4728(2) 0.18224(16) 0.02954(9) 0.0396(6) Uani 1 1 d . . . . .
H01R H 0.5183 0.2316 0.0360 0.048 Uiso 1 1 calc R U . . .
C01H C 0.7511(3) -0.09660(16) 0.54838(10) 0.0455(7) Uani 1 1 d . . . . .
H01S H 0.7080 -0.1104 0.5784 0.055 Uiso 1 1 calc R U . . .
C01I C 0.5354(2) 0.38027(14) 0.47278(9) 0.0356(5) Uani 1 1 d . . . . .
H01T H 0.5905 0.3911 0.5061 0.053 Uiso 1 1 calc R U . . .
H01U H 0.4567 0.3528 0.4808 0.053 Uiso 1 1 calc R U . . .
H01V H 0.5127 0.4314 0.4545 0.053 Uiso 1 1 calc R U . . .
C01J C 0.2853(2) 0.31063(14) 0.27009(10) 0.0380(6) Uani 1 1 d . . . . .
H3 H 0.3643 0.3230 0.2934 0.057 Uiso 1 1 calc R U . . .
H H 0.2416 0.3611 0.2585 0.057 Uiso 1 1 calc R U . . .
HA H 0.3070 0.2806 0.2388 0.057 Uiso 1 1 calc R U . . .
C01K C 0.8759(2) -0.05796(14) 0.46065(10) 0.0384(6) Uani 1 1 d . . . . .
H01W H 0.9191 -0.0452 0.4305 0.046 Uiso 1 1 calc R U . . .
C01L C 0.8715(3) -0.12686(14) 0.54405(10) 0.0440(7) Uani 1 1 d . . . . .
H01X H 0.9123 -0.1608 0.5713 0.053 Uiso 1 1 calc R U . . .
C01M C 0.3546(3) 0.07099(15) 0.06103(10) 0.0440(6) Uani 1 1 d . . . . .
H01Y H 0.3179 0.0443 0.0891 0.053 Uiso 1 1 calc R U . . .
C01N C 0.9336(3) -0.10811(15) 0.50031(11) 0.0452(7) Uani 1 1 d . . . . .
H01Z H 1.0167 -0.1298 0.4973 0.054 Uiso 1 1 calc R U . . .
C01O C 0.3892(3) 0.07846(18) -0.03130(11) 0.0535(8) Uani 1 1 d . . . . .
H01 H 0.3796 0.0556 -0.0661 0.064 Uiso 1 1 calc R U . . .
C01P C 0.4543(3) 0.15066(19) -0.02212(10) 0.0513(7) Uani 1 1 d . . . . .
H1 H 0.4862 0.1787 -0.0508 0.062 Uiso 1 1 calc R U . . .
C01Q C 0.3637(3) 0.13911(17) 0.30564(12) 0.0526(7) Uani 1 1 d . . . . .
H4 H 0.3321 0.1256 0.2686 0.079 Uiso 1 1 calc R U . . .
HB H 0.3893 0.0895 0.3252 0.079 Uiso 1 1 calc R U . . .
HC H 0.4381 0.1752 0.3062 0.079 Uiso 1 1 calc R U . . .
C01R C 0.3385(3) 0.03954(17) 0.00962(12) 0.0558(8) Uani 1 1 d . . . . .
H2 H 0.2919 -0.0093 0.0027 0.067 Uiso 1 1 calc R U . . .
C01S C 0.2509(3) 0.32265(17) 0.39748(10) 0.0512(7) Uani 1 1 d . . . . .
H5 H 0.3013 0.3656 0.3829 0.077 Uiso 1 1 calc R U . . .
HD H 0.3071 0.2767 0.4080 0.077 Uiso 1 1 calc R U . . .
HE H 0.2131 0.3430 0.4287 0.077 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 O00E 1.5684(16) . ?
P001 O00F 1.5841(17) . ?
P001 O00G 1.4618(17) . ?
P001 C01J 1.774(2) . ?
P002 O006 1.5886(15) . ?
P002 O007 1.5958(15) . ?
P002 O00C 1.4631(16) . ?
P002 C013 1.781(2) . ?
P003 O005 1.5907(15) . ?
P003 O00A 1.5876(15) . ?
P003 O00D 1.4613(16) . ?
P003 C014 1.782(2) . ?
P004 O008 1.5886(15) . ?
P004 O009 1.5903(15) . ?
P004 O00B 1.4562(16) . ?
P004 C017 1.780(2) . ?
O005 C00S 1.417(2) . ?
O006 C00J 1.418(2) . ?
O007 C012 1.416(2) . ?
O008 C00M 1.410(2) . ?
O009 C00T 1.414(2) . ?
O00A C00W 1.417(2) . ?
O00E C01Q 1.427(3) . ?
O00F C01S 1.442(3) . ?
C00H C00L 1.410(3) . ?
C00H C00Q 1.526(3) . ?
C00H C00T 1.399(3) . ?
C00I C00O 1.410(3) . ?
C00I C00U 1.520(3) . ?
C00I C012 1.389(3) . ?
C00J C00N 1.391(3) . ?
C00J C010 1.382(3) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00L 1.518(3) . ?
C00K C00O 1.525(3) . ?
C00L C00S 1.394(3) . ?
C00M C00P 1.388(3) . ?
C00M C00Z 1.393(3) . ?
C00N C00U 1.525(3) . ?
C00N C00Z 1.408(3) . ?
C00O C00W 1.395(3) . ?
C00P C010 1.399(3) . ?
C00P C019 1.507(3) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00Q C00Z 1.524(3) . ?
C00R C00W 1.385(3) . ?
C00R C00X 1.402(3) . ?
C00R C01I 1.518(3) . ?
C00S C00Y 1.385(3) . ?
C00T C00V 1.384(3) . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00V C00Y 1.397(3) . ?
C00V C01D 1.509(3) . ?
C00X C012 1.388(3) . ?
C00X C01F 1.506(3) . ?
C00Y C01B 1.510(3) . ?
C010 C01A 1.512(3) . ?
C011 H011 0.9500 . ?
C011 C014 1.390(3) . ?
C011 C018 1.390(3) . ?
C013 C01C 1.388(3) . ?
C013 C01K 1.390(3) . ?
C014 C015 1.390(3) . ?
C015 H015 0.9500 . ?
C015 C01E 1.393(3) . ?
C016 H016 0.9500 . ?
C016 C018 1.378(3) . ?
C016 C01E 1.369(3) . ?
C017 C01G 1.382(3) . ?
C017 C01M 1.399(3) . ?
C018 H018 0.9500 . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01B H01H 0.9800 . ?
C01B H01I 0.9800 . ?
C01C H01J 0.9500 . ?
C01C C01H 1.387(3) . ?
C01D H01K 0.9800 . ?
C01D H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01E H01N 0.9500 . ?
C01F H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01G H01R 0.9500 . ?
C01G C01P 1.397(3) . ?
C01H H01S 0.9500 . ?
C01H C01L 1.370(4) . ?
C01I H01T 0.9800 . ?
C01I H01U 0.9800 . ?
C01I H01V 0.9800 . ?
C01J H3 0.9800 . ?
C01J H 0.9800 . ?
C01J HA 0.9800 . ?
C01K H01W 0.9500 . ?
C01K C01N 1.384(3) . ?
C01L H01X 0.9500 . ?
C01L C01N 1.376(4) . ?
C01M H01Y 0.9500 . ?
C01M C01R 1.390(4) . ?
C01N H01Z 0.9500 . ?
C01O H01 0.9500 . ?
C01O C01P 1.381(4) . ?
C01O C01R 1.373(4) . ?
C01P H1 0.9500 . ?
C01Q H4 0.9800 . ?
C01Q HB 0.9800 . ?
C01Q HC 0.9800 . ?
C01R H2 0.9500 . ?
C01S H5 0.9800 . ?
C01S HD 0.9800 . ?
C01S HE 0.9800 . ?

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
O00E P001 O00F 101.39(9) . . ?
O00E P001 C01J 106.85(11) . . ?
O00F P001 C01J 110.40(10) . . ?
O00G P001 O00E 115.88(11) . . ?
O00G P001 O00F 108.16(10) . . ?
O00G P001 C01J 113.48(11) . . ?
O006 P002 O007 104.24(8) . . ?
O006 P002 C013 102.40(9) . . ?
O007 P002 C013 101.47(9) . . ?
O00C P002 O006 115.52(9) . . ?
O00C P002 O007 114.21(9) . . ?
O00C P002 C013 117.08(10) . . ?
O005 P003 C014 103.08(9) . . ?
O00A P003 O005 104.26(8) . . ?
O00A P003 C014 102.08(9) . . ?
O00D P003 O005 114.57(9) . . ?
O00D P003 O00A 115.13(9) . . ?
O00D P003 C014 116.03(10) . . ?
O008 P004 O009 104.07(8) . . ?
O008 P004 C017 100.25(9) . . ?
O009 P004 C017 102.54(10) . . ?
O00B P004 O008 114.63(9) . . ?
O00B P004 O009 114.99(9) . . ?
O00B P004 C017 118.24(11) . . ?
C00S O005 P003 120.52(12) . . ?
C00J O006 P002 121.09(12) . . ?
C012 O007 P002 123.36(13) . . ?
C00M O008 P004 123.23(13) . . ?
C00T O009 P004 120.94(12) . . ?
C00W O00A P003 126.80(13) . . ?
C01Q O00E P001 124.74(16) . . ?
C01S O00F P001 120.77(16) . . ?
C00L C00H C00Q 122.68(17) . . ?
C00T C00H C00L 116.73(18) . . ?
C00T C00H C00Q 120.45(17) . . ?
C00O C00I C00U 123.24(17) . . ?
C012 C00I C00O 117.24(18) . . ?
C012 C00I C00U 119.48(17) . . ?
C00N C00J O006 118.24(18) . . ?
C010 C00J O006 116.29(17) . . ?
C010 C00J C00N 125.38(18) . . ?
H00A C00K H00B 107.5 . . ?
C00L C00K H00A 108.5 . . ?
C00L C00K H00B 108.5 . . ?
C00L C00K C00O 114.88(16) . . ?
C00O C00K H00A 108.5 . . ?
C00O C00K H00B 108.5 . . ?
C00H C00L C00K 122.77(18) . . ?
C00S C00L C00H 117.52(18) . . ?
C00S C00L C00K 119.64(17) . . ?
C00P C00M O008 115.72(17) . . ?
C00P C00M C00Z 125.46(18) . . ?
C00Z C00M O008 118.63(17) . . ?
C00J C00N C00U 119.90(17) . . ?
C00J C00N C00Z 117.54(18) . . ?
C00Z C00N C00U 122.56(17) . . ?
C00I C00O C00K 122.28(18) . . ?
C00W C00O C00I 117.41(18) . . ?
C00W C00O C00K 120.19(17) . . ?
C00M C00P C010 117.52(18) . . ?
C00M C00P C019 119.53(19) . . ?
C010 C00P C019 122.95(19) . . ?
C00H C00Q H00C 108.0 . . ?
C00H C00Q H00D 108.0 . . ?
H00C C00Q H00D 107.3 . . ?
C00Z C00Q C00H 117.16(16) . . ?
C00Z C00Q H00C 108.0 . . ?
C00Z C00Q H00D 108.0 . . ?
C00W C00R C00X 117.60(19) . . ?
C00W C00R C01I 121.42(18) . . ?
C00X C00R C01I 120.90(19) . . ?
C00L C00S O005 118.08(17) . . ?
C00Y C00S O005 116.72(18) . . ?
C00Y C00S C00L 125.13(18) . . ?
C00H C00T O009 118.50(18) . . ?
C00V C00T O009 116.19(17) . . ?
C00V C00T C00H 125.20(18) . . ?
C00I C00U C00N 112.89(16) . . ?
C00I C00U H00E 109.0 . . ?
C00I C00U H00F 109.0 . . ?
C00N C00U H00E 109.0 . . ?
C00N C00U H00F 109.0 . . ?
H00E C00U H00F 107.8 . . ?
C00T C00V C00Y 117.82(18) . . ?
C00T C00V C01D 120.81(18) . . ?
C00Y C00V C01D 121.35(19) . . ?
C00O C00W O00A 118.32(17) . . ?
C00R C00W O00A 116.26(18) . . ?
C00R C00W C00O 124.87(18) . . ?
C00R C00X C01F 121.2(2) . . ?
C012 C00X C00R 117.66(19) . . ?
C012 C00X C01F 121.05(19) . . ?
C00S C00Y C00V 117.52(19) . . ?
C00S C00Y C01B 120.45(19) . . ?
C00V C00Y C01B 122.03(19) . . ?
C00M C00Z C00N 116.62(18) . . ?
C00M C00Z C00Q 119.93(17) . . ?
C00N C00Z C00Q 123.26(17) . . ?
C00J C010 C00P 117.36(18) . . ?
C00J C010 C01A 120.40(19) . . ?
C00P C010 C01A 122.24(19) . . ?
C014 C011 H011 120.2 . . ?
C014 C011 C018 119.5(2) . . ?
C018 C011 H011 120.2 . . ?
C00I C012 O007 118.46(18) . . ?
C00X C012 O007 116.30(17) . . ?
C00X C012 C00I 125.02(19) . . ?
C01C C013 P002 118.25(17) . . ?
C01C C013 C01K 119.8(2) . . ?
C01K C013 P002 121.86(17) . . ?
C011 C014 P003 122.99(16) . . ?
C015 C014 P003 117.06(16) . . ?
C015 C014 C011 119.95(19) . . ?
C014 C015 H015 120.1 . . ?
C014 C015 C01E 119.7(2) . . ?
C01E C015 H015 120.1 . . ?
C018 C016 H016 119.6 . . ?
C01E C016 H016 119.6 . . ?
C01E C016 C018 120.7(2) . . ?
C01G C017 P004 123.04(18) . . ?
C01G C017 C01M 119.4(2) . . ?
C01M C017 P004 117.50(19) . . ?
C011 C018 H018 120.0 . . ?
C016 C018 C011 120.1(2) . . ?
C016 C018 H018 120.0 . . ?
C00P C019 H01A 109.5 . . ?
C00P C019 H01B 109.5 . . ?
C00P C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C010 C01A H01D 109.5 . . ?
C010 C01A H01E 109.5 . . ?
C010 C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C00Y C01B H01G 109.5 . . ?
C00Y C01B H01H 109.5 . . ?
C00Y C01B H01I 109.5 . . ?
H01G C01B H01H 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
C013 C01C H01J 120.2 . . ?
C01H C01C C013 119.7(2) . . ?
C01H C01C H01J 120.2 . . ?
C00V C01D H01K 109.5 . . ?
C00V C01D H01L 109.5 . . ?
C00V C01D H01M 109.5 . . ?
H01K C01D H01L 109.5 . . ?
H01K C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
C015 C01E H01N 120.0 . . ?
C016 C01E C015 120.0(2) . . ?
C016 C01E H01N 120.0 . . ?
C00X C01F H01O 109.5 . . ?
C00X C01F H01P 109.5 . . ?
C00X C01F H01Q 109.5 . . ?
H01O C01F H01P 109.5 . . ?
H01O C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C017 C01G H01R 119.8 . . ?
C017 C01G C01P 120.5(3) . . ?
C01P C01G H01R 119.8 . . ?
C01C C01H H01S 119.8 . . ?
C01L C01H C01C 120.4(2) . . ?
C01L C01H H01S 119.8 . . ?
C00R C01I H01T 109.5 . . ?
C00R C01I H01U 109.5 . . ?
C00R C01I H01V 109.5 . . ?
H01T C01I H01U 109.5 . . ?
H01T C01I H01V 109.5 . . ?
H01U C01I H01V 109.5 . . ?
P001 C01J H3 109.5 . . ?
P001 C01J H 109.5 . . ?
P001 C01J HA 109.5 . . ?
H3 C01J H 109.5 . . ?
H3 C01J HA 109.5 . . ?
H C01J HA 109.5 . . ?
C013 C01K H01W 120.3 . . ?
C01N C01K C013 119.5(2) . . ?
C01N C01K H01W 120.3 . . ?
C01H C01L H01X 120.0 . . ?
C01H C01L C01N 120.1(2) . . ?
C01N C01L H01X 120.0 . . ?
C017 C01M H01Y 120.2 . . ?
C01R C01M C017 119.6(3) . . ?
C01R C01M H01Y 120.2 . . ?
C01K C01N H01Z 119.7 . . ?
C01L C01N C01K 120.6(2) . . ?
C01L C01N H01Z 119.7 . . ?
C01P C01O H01 119.9 . . ?
C01R C01O H01 119.9 . . ?
C01R C01O C01P 120.3(2) . . ?
C01G C01P H1 120.2 . . ?
C01O C01P C01G 119.6(3) . . ?
C01O C01P H1 120.2 . . ?
O00E C01Q H4 109.5 . . ?
O00E C01Q HB 109.5 . . ?
O00E C01Q HC 109.5 . . ?
H4 C01Q HB 109.5 . . ?
H4 C01Q HC 109.5 . . ?
HB C01Q HC 109.5 . . ?
C01M C01R H2 119.7 . . ?
C01O C01R C01M 120.6(3) . . ?
C01O C01R H2 119.7 . . ?
O00F C01S H5 109.5 . . ?
O00F C01S HD 109.5 . . ?
O00F C01S HE 109.5 . . ?
H5 C01S HD 109.5 . . ?
H5 C01S HE 109.5 . . ?
HD C01S HE 109.5 . . ?

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
P002 O006 C00J C00N 86.0(2) . . . . ?
P002 O006 C00J C010 -97.32(19) . . . . ?
P002 O007 C012 C00I -85.5(2) . . . . ?
P002 O007 C012 C00X 99.7(2) . . . . ?
P002 C013 C01C C01H -176.81(19) . . . . ?
P002 C013 C01K C01N 176.36(19) . . . . ?
P003 O005 C00S C00L -84.8(2) . . . . ?
P003 O005 C00S C00Y 98.12(19) . . . . ?
P003 O00A C00W C00O 82.3(2) . . . . ?
P003 O00A C00W C00R -105.7(2) . . . . ?
P003 C014 C015 C01E -179.41(18) . . . . ?
P004 O008 C00M C00P 103.90(18) . . . . ?
P004 O008 C00M C00Z -80.9(2) . . . . ?
P004 O009 C00T C00H 79.9(2) . . . . ?
P004 O009 C00T C00V -103.78(18) . . . . ?
P004 C017 C01G C01P 174.32(19) . . . . ?
P004 C017 C01M C01R -173.6(2) . . . . ?
O005 P003 O00A C00W -86.30(17) . . . . ?
O005 P003 C014 C011 -93.18(19) . . . . ?
O005 P003 C014 C015 86.94(18) . . . . ?
O005 C00S C00Y C00V 177.51(18) . . . . ?
O005 C00S C00Y C01B -3.0(3) . . . . ?
O006 P002 O007 C012 87.05(16) . . . . ?
O006 P002 C013 C01C -154.26(18) . . . . ?
O006 P002 C013 C01K 28.9(2) . . . . ?
O006 C00J C00N C00U -6.1(3) . . . . ?
O006 C00J C00N C00Z 173.31(17) . . . . ?
O006 C00J C010 C00P -174.68(17) . . . . ?
O006 C00J C010 C01A 5.2(3) . . . . ?
O007 P002 O006 C00J -87.44(15) . . . . ?
O007 P002 C013 C01C 98.18(19) . . . . ?
O007 P002 C013 C01K -78.6(2) . . . . ?
O008 P004 O009 C00T -92.68(15) . . . . ?
O008 P004 C017 C01G -101.9(2) . . . . ?
O008 P004 C017 C01M 74.6(2) . . . . ?
O008 C00M C00P C010 171.17(17) . . . . ?
O008 C00M C00P C019 -9.0(3) . . . . ?
O008 C00M C00Z C00N -172.35(17) . . . . ?
O008 C00M C00Z C00Q 2.8(3) . . . . ?
O009 P004 O008 C00M 92.99(15) . . . . ?
O009 P004 C017 C01G 5.1(2) . . . . ?
O009 P004 C017 C01M -178.34(18) . . . . ?
O009 C00T C00V C00Y -173.42(18) . . . . ?
O009 C00T C00V C01D 7.9(3) . . . . ?
O00A P003 O005 C00S 88.95(15) . . . . ?
O00A P003 C014 C011 14.8(2) . . . . ?
O00A P003 C014 C015 -165.11(17) . . . . ?
O00B P004 O008 C00M -33.46(17) . . . . ?
O00B P004 O009 C00T 33.54(17) . . . . ?
O00B P004 C017 C01G 132.8(2) . . . . ?
O00B P004 C017 C01M -50.7(2) . . . . ?
O00C P002 O006 C00J 38.72(17) . . . . ?
O00C P002 O007 C012 -39.92(18) . . . . ?
O00C P002 C013 C01C -26.8(2) . . . . ?
O00C P002 C013 C01K 156.37(19) . . . . ?
O00D P003 O005 C00S -37.77(18) . . . . ?
O00D P003 O00A C00W 40.07(19) . . . . ?
O00D P003 C014 C011 140.78(18) . . . . ?
O00D P003 C014 C015 -39.1(2) . . . . ?
O00E P001 O00F C01S 55.20(19) . . . . ?
O00F P001 O00E C01Q -150.3(2) . . . . ?
O00G P001 O00E C01Q 92.9(2) . . . . ?
O00G P001 O00F C01S 177.52(18) . . . . ?
C00H C00L C00S O005 -175.17(17) . . . . ?
C00H C00L C00S C00Y 1.6(3) . . . . ?
C00H C00Q C00Z C00M 86.5(2) . . . . ?
C00H C00Q C00Z C00N -98.7(2) . . . . ?
C00H C00T C00V C00Y 2.6(3) . . . . ?
C00H C00T C00V C01D -176.1(2) . . . . ?
C00I C00O C00W O00A 168.22(17) . . . . ?
C00I C00O C00W C00R -3.0(3) . . . . ?
C00J C00N C00U C00I -89.2(2) . . . . ?
C00J C00N C00Z C00M 1.0(3) . . . . ?
C00J C00N C00Z C00Q -174.03(18) . . . . ?
C00K C00L C00S O005 1.9(3) . . . . ?
C00K C00L C00S C00Y 178.75(19) . . . . ?
C00K C00O C00W O00A -7.8(3) . . . . ?
C00K C00O C00W C00R -178.97(19) . . . . ?
C00L C00H C00Q C00Z 94.6(2) . . . . ?
C00L C00H C00T O009 175.65(17) . . . . ?
C00L C00H C00T C00V -0.3(3) . . . . ?
C00L C00K C00O C00I 100.4(2) . . . . ?
C00L C00K C00O C00W -83.8(2) . . . . ?
C00L C00S C00Y C00V 0.7(3) . . . . ?
C00L C00S C00Y C01B -179.8(2) . . . . ?
C00M C00P C010 C00J 1.5(3) . . . . ?
C00M C00P C010 C01A -178.3(2) . . . . ?
C00N C00J C010 C00P 1.8(3) . . . . ?
C00N C00J C010 C01A -178.4(2) . . . . ?
C00O C00I C00U C00N -95.8(2) . . . . ?
C00O C00I C012 O007 -170.24(17) . . . . ?
C00O C00I C012 C00X 4.1(3) . . . . ?
C00O C00K C00L C00H -91.1(2) . . . . ?
C00O C00K C00L C00S 91.9(2) . . . . ?
C00P C00M C00Z C00N 2.4(3) . . . . ?
C00P C00M C00Z C00Q 177.54(19) . . . . ?
C00Q C00H C00L C00K -3.1(3) . . . . ?
C00Q C00H C00L C00S 173.89(18) . . . . ?
C00Q C00H C00T O009 -0.1(3) . . . . ?
C00Q C00H C00T C00V -176.07(19) . . . . ?
C00R C00X C012 O007 171.82(18) . . . . ?
C00R C00X C012 C00I -2.6(3) . . . . ?
C00T C00H C00L C00K -178.78(18) . . . . ?
C00T C00H C00L C00S -1.8(3) . . . . ?
C00T C00H C00Q C00Z -89.9(2) . . . . ?
C00T C00V C00Y C00S -2.7(3) . . . . ?
C00T C00V C00Y C01B 177.8(2) . . . . ?
C00U C00I C00O C00K -3.1(3) . . . . ?
C00U C00I C00O C00W -179.00(18) . . . . ?
C00U C00I C012 O007 7.6(3) . . . . ?
C00U C00I C012 C00X -178.08(19) . . . . ?
C00U C00N C00Z C00M -179.63(17) . . . . ?
C00U C00N C00Z C00Q 5.4(3) . . . . ?
C00W C00R C00X C012 -1.6(3) . . . . ?
C00W C00R C00X C01F 175.7(2) . . . . ?
C00X C00R C00W O00A -166.89(18) . . . . ?
C00X C00R C00W C00O 4.5(3) . . . . ?
C00Z C00M C00P C010 -3.7(3) . . . . ?
C00Z C00M C00P C019 176.2(2) . . . . ?
C00Z C00N C00U C00I 91.5(2) . . . . ?
C010 C00J C00N C00U 177.52(19) . . . . ?
C010 C00J C00N C00Z -3.1(3) . . . . ?
C011 C014 C015 C01E 0.7(3) . . . . ?
C012 C00I C00O C00K 174.63(18) . . . . ?
C012 C00I C00O C00W -1.3(3) . . . . ?
C012 C00I C00U C00N 86.6(2) . . . . ?
C013 P002 O006 C00J 167.15(15) . . . . ?
C013 P002 O007 C012 -166.83(16) . . . . ?
C013 C01C C01H C01L 0.7(4) . . . . ?
C013 C01K C01N C01L 0.0(4) . . . . ?
C014 P003 O005 C00S -164.75(15) . . . . ?
C014 P003 O00A C00W 166.66(16) . . . . ?
C014 C011 C018 C016 -0.9(3) . . . . ?
C014 C015 C01E C016 -0.8(4) . . . . ?
C017 P004 O008 C00M -161.19(16) . . . . ?
C017 P004 O009 C00T 163.22(15) . . . . ?
C017 C01G C01P C01O -0.7(4) . . . . ?
C017 C01M C01R C01O -1.2(4) . . . . ?
C018 C011 C014 P003 -179.74(17) . . . . ?
C018 C011 C014 C015 0.1(3) . . . . ?
C018 C016 C01E C015 0.0(4) . . . . ?
C019 C00P C010 C00J -178.3(2) . . . . ?
C019 C00P C010 C01A 1.8(3) . . . . ?
C01C C013 C01K C01N -0.4(4) . . . . ?
C01C C01H C01L C01N -1.1(4) . . . . ?
C01D C00V C00Y C00S 176.0(2) . . . . ?
C01D C00V C00Y C01B -3.5(3) . . . . ?
C01E C016 C018 C011 0.9(3) . . . . ?
C01F C00X C012 O007 -5.5(3) . . . . ?
C01F C00X C012 C00I -179.9(2) . . . . ?
C01G C017 C01M C01R 3.1(4) . . . . ?
C01H C01L C01N C01K 0.7(4) . . . . ?
C01I C00R C00W O00A 9.8(3) . . . . ?
C01I C00R C00W C00O -178.9(2) . . . . ?
C01I C00R C00X C012 -178.3(2) . . . . ?
C01I C00R C00X C01F -1.0(3) . . . . ?
C01J P001 O00E C01Q -34.6(2) . . . . ?
C01J P001 O00F C01S -57.8(2) . . . . ?
C01K C013 C01C C01H 0.1(4) . . . . ?
C01M C017 C01G C01P -2.1(4) . . . . ?
C01P C01O C01R C01M -1.7(4) . . . . ?
C01R C01O C01P C01G 2.6(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_q1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2251933'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C7 H16 O'
_chemical_formula_sum            'C52 H55 O10 P3'
_chemical_formula_weight         932.87
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1368(3)
_cell_length_b                   11.1106(4)
_cell_length_c                   23.2706(7)
_cell_angle_alpha                80.5000(10)
_cell_angle_beta                 86.4090(10)
_cell_angle_gamma                76.8360(10)
_cell_volume                     2267.93(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.9537.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                9385
_reflns_number_total             10391
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.030
_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)+(0.0637P)²+1.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Others
 Sof(H00F)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(HF)=Sof(HG)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C2)=Sof(H2A)=1-FVAR(1)
 Sof(H00E)=Sof(H5)=Sof(H)=Sof(HA)=Sof(H6)=Sof(HE)=Sof(C01Q)=Sof(H8)=Sof(C01S)=
 Sof(H10)=Sof(HK)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C01Q(H8), C2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00U(H00C,H00D), C010(H01A,H01B), C01L(H6,HE), C01L(HF,HG),
 C01O(H7,HH), C01S(H10,HK), C01T(H11,HL), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C017(H017), C019(H019), C01B(H01R), C01D(H01V),
 C01E(H01W), C01F(H01X), C01G(H01Y), C01H(H01Z), C01J(H01), C01K(H1), C01M(H2),
 C01N(H3), C01P(H4)
3.d Tetrahedral OH refined with riding coordinates:
 O00D(H00E), O00D(H00F)
3.e Idealised Me refined as rotating group:
 C014(H01C,H01D,H01E), C015(H01F,H01G,H01H), C016(H01I,H01J,H01K), C018(H01L,
 H01M,H01N), C01A(H01O,H01P,H01Q), C01C(H01S,H01T,H01U), C01I(H5,H,HA), C01I(HB,
 HC,HD), C01R(H9,HI,HJ)
;
_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 0.23798(4) 1.06940(3) 0.56277(2) 0.02625(9) Uani 1 1 d . . . . .
P002 P 0.29286(5) 0.97637(4) 0.88039(2) 0.02934(10) Uani 1 1 d . . . . .
P003 P 0.54595(4) 0.41844(4) 0.72281(2) 0.02894(10) Uani 1 1 d . . . . .
O004 O 0.37719(12) 0.96593(10) 0.54470(4) 0.0289(2) Uani 1 1 d . . . . .
O005 O 0.31012(13) 1.15057(10) 0.59852(5) 0.0304(2) Uani 1 1 d . . . . .
O006 O 0.59269(12) 0.49551(10) 0.66367(5) 0.0311(2) Uani 1 1 d . . . . .
O007 O 0.35449(13) 1.07980(10) 0.83655(5) 0.0322(2) Uani 1 1 d . . . . .
O008 O 0.43489(13) 0.86191(10) 0.88976(5) 0.0318(2) Uani 1 1 d . . . . .
O009 O 0.11619(13) 1.01649(11) 0.59287(5) 0.0335(2) Uani 1 1 d . . . . .
O00A O 0.62331(12) 0.46119(10) 0.77290(5) 0.0309(2) Uani 1 1 d . . . . .
O00B O 0.38329(13) 0.43039(11) 0.73162(6) 0.0390(3) Uani 1 1 d . . . . .
O00C O 0.15780(14) 0.94381(11) 0.86260(5) 0.0370(3) Uani 1 1 d . . . . .
O00D O 0.08669(17) 0.59281(14) 0.72557(7) 0.0546(4) Uani 1 1 d . . . . .
H00E H 0.1751 0.5501 0.7290 0.082 Uiso 0.742(6) 1 calc R U P A 1
H00F H 0.1626 0.5378 0.7187 0.082 Uiso 0.258(6) 1 calc R U P A 2
C00E C 0.41886(17) 0.84839(14) 0.58013(6) 0.0268(3) Uani 1 1 d . . . . .
C00F C 0.31705(18) 1.12437(14) 0.65983(6) 0.0280(3) Uani 1 1 d . . . . .
C00G C 0.21308(18) 1.20415(14) 0.69056(7) 0.0301(3) Uani 1 1 d . . . . .
C00H C 0.43217(17) 1.02798(13) 0.68438(6) 0.0264(3) Uani 1 1 d . . . . .
C00I C 0.44405(17) 1.00964(14) 0.74537(6) 0.0273(3) Uani 1 1 d . . . . .
C00J C 0.37899(17) 0.74839(14) 0.56089(6) 0.0285(3) Uani 1 1 d . . . . .
C00K C 0.46766(17) 0.76506(14) 0.85571(6) 0.0280(3) Uani 1 1 d . . . . .
C00L C 0.48595(17) 0.54836(14) 0.85238(7) 0.0295(3) Uani 1 1 d . . . . .
C00M C 0.55853(16) 0.71774(14) 0.65995(6) 0.0256(3) Uani 1 1 d . . . . .
C00N C 0.54429(17) 0.95446(14) 0.64471(6) 0.0272(3) Uani 1 1 d . . . . .
H00A H 0.5567 1.0112 0.6081 0.033 Uiso 1 1 calc R U . . .
H00B H 0.6428 0.9287 0.6638 0.033 Uiso 1 1 calc R U . . .
C00O C 0.43836(17) 0.65099(15) 0.88189(6) 0.0297(3) Uani 1 1 d . . . . .
C00P C 0.53702(16) 0.78605(14) 0.80090(6) 0.0264(3) Uani 1 1 d . . . . .
C00Q C 0.50392(16) 0.83841(14) 0.62920(6) 0.0255(3) Uani 1 1 d . . . . .
C00R C 0.55875(16) 0.56799(14) 0.79856(7) 0.0276(3) Uani 1 1 d . . . . .
C00S C 0.51996(17) 0.61787(14) 0.63985(6) 0.0277(3) Uani 1 1 d . . . . .
C00T C 0.58316(16) 0.68338(14) 0.77077(6) 0.0264(3) Uani 1 1 d . . . . .
C00U C 0.66243(16) 0.69190(14) 0.71132(6) 0.0274(3) Uani 1 1 d . . . . .
H00C H 0.7365 0.6123 0.7093 0.033 Uiso 1 1 calc R U . . .
H00D H 0.7188 0.7592 0.7075 0.033 Uiso 1 1 calc R U . . .
C00V C 0.18986(18) 1.17502(14) 0.49711(6) 0.0298(3) Uani 1 1 d . . . . .
C00W C 0.42828(17) 0.62891(14) 0.59288(7) 0.0298(3) Uani 1 1 d . . . . .
C00X C 0.22492(18) 1.18610(14) 0.75104(7) 0.0308(3) Uani 1 1 d . . . . .
C00Y C 0.33952(18) 1.08971(14) 0.77581(6) 0.0291(3) Uani 1 1 d . . . . .
C00Z C 0.66812(18) 0.27022(14) 0.71832(7) 0.0314(3) Uani 1 1 d . . . . .
C010 C 0.56950(17) 0.91427(14) 0.77817(6) 0.0280(3) Uani 1 1 d . . . . .
H01A H 0.5947 0.9496 0.8117 0.034 Uiso 1 1 calc R U . . .
H01B H 0.6597 0.9027 0.7521 0.034 Uiso 1 1 calc R U . . .
C011 C 0.27888(19) 1.03591(16) 0.94764(7) 0.0340(3) Uani 1 1 d . . . . .
C012 C 0.6971(2) 0.22989(16) 0.66416(8) 0.0369(3) Uani 1 1 d . . . . .
H012 H 0.6420 0.2759 0.6313 0.044 Uiso 1 1 calc R U . . .
C013 C 0.11430(19) 1.13745(16) 0.45542(7) 0.0355(3) Uani 1 1 d . . . . .
H013 H 0.1006 1.0541 0.4604 0.043 Uiso 1 1 calc R U . . .
C014 C 0.0960(2) 1.30838(16) 0.65945(8) 0.0379(4) Uani 1 1 d . . . . .
H01C H 0.1066 1.3069 0.6174 0.057 Uiso 1 1 calc R U . . .
H01D H 0.1095 1.3889 0.6676 0.057 Uiso 1 1 calc R U . . .
H01E H -0.0044 1.2972 0.6731 0.057 Uiso 1 1 calc R U . . .
C015 C 0.2923(2) 0.76989(16) 0.50581(7) 0.0378(4) Uani 1 1 d . . . . .
H01F H 0.2984 0.6897 0.4925 0.057 Uiso 1 1 calc R U . . .
H01G H 0.3353 0.8254 0.4756 0.057 Uiso 1 1 calc R U . . .
H01H H 0.1868 0.8086 0.5135 0.057 Uiso 1 1 calc R U . . .
C016 C 0.4606(2) 0.42035(16) 0.87766(8) 0.0387(4) Uani 1 1 d . . . . .
H01I H 0.5335 0.3813 0.9081 0.058 Uiso 1 1 calc R U . . .
H01J H 0.4735 0.3682 0.8468 0.058 Uiso 1 1 calc R U . . .
H01K H 0.3584 0.4284 0.8945 0.058 Uiso 1 1 calc R U . . .
C017 C 0.2120(2) 1.29690(16) 0.48889(8) 0.0414(4) Uani 1 1 d . . . . .
H017 H 0.2653 1.3228 0.5167 0.050 Uiso 1 1 calc R U . . .
C018 C 0.1224(2) 1.26819(16) 0.78890(8) 0.0384(4) Uani 1 1 d . . . . .
H01L H 0.0724 1.2165 0.8184 0.058 Uiso 1 1 calc R U . . .
H01M H 0.0467 1.3290 0.7648 0.058 Uiso 1 1 calc R U . . .
H01N H 0.1814 1.3126 0.8082 0.058 Uiso 1 1 calc R U . . .
C019 C 0.7455(2) 0.19923(16) 0.76652(8) 0.0396(4) Uani 1 1 d . . . . .
H019 H 0.7242 0.2244 0.8038 0.048 Uiso 1 1 calc R U . . .
C01A C 0.3592(2) 0.64062(17) 0.94064(7) 0.0395(4) Uani 1 1 d . . . . .
H01O H 0.4022 0.6843 0.9664 0.059 Uiso 1 1 calc R U . . .
H01P H 0.3719 0.5522 0.9577 0.059 Uiso 1 1 calc R U . . .
H01Q H 0.2518 0.6786 0.9361 0.059 Uiso 1 1 calc R U . . .
C01B C 0.8059(2) 0.12281(16) 0.65831(9) 0.0409(4) Uani 1 1 d . . . . .
H01R H 0.8258 0.0959 0.6213 0.049 Uiso 1 1 calc R U . . .
C01C C 0.3875(2) 0.51437(16) 0.57706(8) 0.0408(4) Uani 1 1 d . . . . .
H01S H 0.2891 0.5384 0.5588 0.061 Uiso 1 1 calc R U . . .
H01T H 0.3832 0.4534 0.6124 0.061 Uiso 1 1 calc R U . . .
H01U H 0.4636 0.4770 0.5497 0.061 Uiso 1 1 calc R U . . .
C01D C 0.8853(2) 0.05534(16) 0.70587(9) 0.0425(4) Uani 1 1 d . . . . .
H01V H 0.9620 -0.0164 0.7013 0.051 Uiso 1 1 calc R U . . .
C01E C 0.0788(2) 1.34268(19) 0.39940(8) 0.0449(4) Uani 1 1 d . . . . .
H01W H 0.0392 1.4006 0.3663 0.054 Uiso 1 1 calc R U . . .
C01F C 0.0590(2) 1.22162(19) 0.40666(8) 0.0422(4) Uani 1 1 d . . . . .
H01X H 0.0076 1.1959 0.3783 0.051 Uiso 1 1 calc R U . . .
C01G C 0.8543(2) 0.09119(17) 0.76033(9) 0.0448(4) Uani 1 1 d . . . . .
H01Y H 0.9068 0.0425 0.7933 0.054 Uiso 1 1 calc R U . . .
C01H C 0.1557(3) 1.38005(18) 0.43996(9) 0.0478(4) Uani 1 1 d . . . . .
H01Z H 0.1702 1.4632 0.4344 0.057 Uiso 1 1 calc R U . . .
C01I C 0.1900(2) 0.77127(19) 0.73405(10) 0.0470(4) Uani 1 1 d . . . . .
H5 H 0.2888 0.7153 0.7414 0.071 Uiso 0.742(6) 1 calc R U P A 1
H H 0.1784 0.8413 0.7559 0.071 Uiso 0.742(6) 1 calc R U P A 1
HA H 0.1814 0.8035 0.6923 0.071 Uiso 0.742(6) 1 calc R U P A 1
HB H 0.2901 0.7355 0.7189 0.071 Uiso 0.258(6) 1 calc R U P A 2
HC H 0.1972 0.8353 0.7575 0.071 Uiso 0.258(6) 1 calc R U P A 2
HD H 0.1232 0.8093 0.7015 0.071 Uiso 0.258(6) 1 calc R U P A 2
C01J C 0.3440(3) 1.1325(2) 0.95527(9) 0.0520(5) Uani 1 1 d . . . . .
H01 H 0.4020 1.1681 0.9246 0.062 Uiso 1 1 calc R U . . .
C01K C 0.1970(3) 0.9833(2) 0.99320(9) 0.0570(6) Uani 1 1 d . . . . .
H1 H 0.1533 0.9159 0.9884 0.068 Uiso 1 1 calc R U . . .
C01L C -0.0556(3) 0.5963(2) 0.84361(9) 0.0579(5) Uani 1 1 d . . . . .
H6 H -0.1520 0.6593 0.8406 0.069 Uiso 0.742(6) 1 calc R U P A 1
HE H -0.0631 0.5290 0.8216 0.069 Uiso 0.742(6) 1 calc R U P A 1
HF H -0.0086 0.5269 0.8221 0.069 Uiso 0.258(6) 1 calc R U P A 2
HG H -0.1654 0.6057 0.8408 0.069 Uiso 0.258(6) 1 calc R U P A 2
C01M C 0.2421(3) 1.1259(2) 1.05297(9) 0.0599(6) Uani 1 1 d . . . . .
H2 H 0.2289 1.1574 1.0889 0.072 Uiso 1 1 calc R U . . .
C01N C 0.3239(3) 1.1774(2) 1.00835(10) 0.0648(7) Uani 1 1 d . . . . .
H3 H 0.3676 1.2446 1.0136 0.078 Uiso 1 1 calc R U . . .
C01O C -0.0241(3) 0.5435(3) 0.90602(10) 0.0632(6) Uani 1 1 d . . . . .
H7 H -0.0212 0.6130 0.9273 0.076 Uiso 1 1 calc R U . . .
HH H 0.0769 0.4869 0.9081 0.076 Uiso 1 1 calc R U . . .
C01P C 0.1788(3) 1.0287(3) 1.04587(10) 0.0691(7) Uani 1 1 d . . . . .
H4 H 0.1226 0.9925 1.0770 0.083 Uiso 1 1 calc R U . . .
C01Q C 0.0714(3) 0.7017(3) 0.75302(14) 0.0354(6) Uani 0.742(6) 1 d . . P A 1
H8 H -0.0288 0.7583 0.7435 0.042 Uiso 0.742(6) 1 calc R U P A 1
C01R C -0.1305(3) 0.3487(3) 0.91705(13) 0.0771(8) Uani 1 1 d . . . . .
H9 H -0.1492 0.3627 0.8752 0.116 Uiso 1 1 calc R U . . .
HI H -0.2075 0.3092 0.9384 0.116 Uiso 1 1 calc R U . . .
HJ H -0.0311 0.2939 0.9246 0.116 Uiso 1 1 calc R U . . .
C01S C 0.0766(3) 0.6586(2) 0.81799(11) 0.0399(7) Uani 0.742(6) 1 d . . P A 1
H10 H 0.0749 0.7314 0.8376 0.048 Uiso 0.742(6) 1 calc R U P A 1
HK H 0.1729 0.5978 0.8271 0.048 Uiso 0.742(6) 1 calc R U P A 1
C01T C -0.1363(3) 0.4720(3) 0.93682(11) 0.0741(7) Uani 1 1 d . . . . .
H11 H -0.1183 0.4566 0.9792 0.089 Uiso 1 1 calc R U . . .
HL H -0.2388 0.5249 0.9307 0.089 Uiso 1 1 calc R U . . .
C1 C -0.0235(9) 0.7094(8) 0.8062(4) 0.046(2) Uani 0.258(6) 1 d . . P A 2
H1A H -0.0105 0.7725 0.8298 0.056 Uiso 0.258(6) 1 calc R U P A 2
H1B H -0.1043 0.7477 0.7781 0.056 Uiso 0.258(6) 1 calc R U P A 2
C2 C 0.1200(10) 0.6572(8) 0.7760(4) 0.0392(19) Uani 0.258(6) 1 d . . P A 2
H2A H 0.1954 0.6009 0.8034 0.047 Uiso 0.258(6) 1 calc R U P A 2


_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 1.5946(11) . ?
P001 O005 1.5897(11) . ?
P001 O009 1.4625(11) . ?
P001 C00V 1.7782(16) . ?
P002 O007 1.5857(12) . ?
P002 O008 1.5941(12) . ?
P002 O00C 1.4635(12) . ?
P002 C011 1.7836(16) . ?
P003 O006 1.5854(12) . ?
P003 O00A 1.5883(12) . ?
P003 O00B 1.4661(12) . ?
P003 C00Z 1.7815(16) . ?
O004 C00E 1.4099(18) . ?
O005 C00F 1.4108(17) . ?
O006 C00S 1.4082(18) . ?
O007 C00Y 1.4122(18) . ?
O008 C00K 1.4073(18) . ?
O00A C00R 1.4084(18) . ?
O00D H00E 0.8400 . ?
O00D H00F 0.8400 . ?
O00D C01Q 1.434(3) . ?
O00D C2 1.550(8) . ?
C00E C00J 1.392(2) . ?
C00E C00Q 1.397(2) . ?
C00F C00G 1.393(2) . ?
C00F C00H 1.393(2) . ?
C00G C00X 1.396(2) . ?
C00G C014 1.505(2) . ?
C00H C00I 1.408(2) . ?
C00H C00N 1.522(2) . ?
C00I C00Y 1.393(2) . ?
C00I C010 1.519(2) . ?
C00J C00W 1.401(2) . ?
C00J C015 1.506(2) . ?
C00K C00O 1.389(2) . ?
C00K C00P 1.397(2) . ?
C00L C00O 1.399(2) . ?
C00L C00R 1.389(2) . ?
C00L C016 1.510(2) . ?
C00M C00Q 1.408(2) . ?
C00M C00S 1.394(2) . ?
C00M C00U 1.522(2) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00Q 1.5218(19) . ?
C00O C01A 1.506(2) . ?
C00P C00T 1.406(2) . ?
C00P C010 1.524(2) . ?
C00R C00T 1.396(2) . ?
C00S C00W 1.391(2) . ?
C00T C00U 1.520(2) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00V C013 1.393(2) . ?
C00V C017 1.395(2) . ?
C00W C01C 1.511(2) . ?
C00X C00Y 1.392(2) . ?
C00X C018 1.503(2) . ?
C00Z C012 1.396(2) . ?
C00Z C019 1.391(2) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 C01J 1.379(3) . ?
C011 C01K 1.386(3) . ?
C012 H012 0.9500 . ?
C012 C01B 1.386(2) . ?
C013 H013 0.9500 . ?
C013 C01F 1.387(2) . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C017 H017 0.9500 . ?
C017 C01H 1.387(3) . ?
C018 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01G 1.395(3) . ?
C01A H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01B H01R 0.9500 . ?
C01B C01D 1.376(3) . ?
C01C H01S 0.9800 . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01D H01V 0.9500 . ?
C01D C01G 1.384(3) . ?
C01E H01W 0.9500 . ?
C01E C01F 1.379(3) . ?
C01E C01H 1.379(3) . ?
C01F H01X 0.9500 . ?
C01G H01Y 0.9500 . ?
C01H H01Z 0.9500 . ?
C01I H5 0.9800 . ?
C01I H 0.9800 . ?
C01I HA 0.9800 . ?
C01I HB 0.9800 . ?
C01I HC 0.9800 . ?
C01I HD 0.9800 . ?
C01I C01Q 1.475(3) . ?
C01I C2 1.688(9) . ?
C01J H01 0.9500 . ?
C01J C01N 1.394(3) . ?
C01K H1 0.9500 . ?
C01K C01P 1.388(3) . ?
C01L H6 0.9900 . ?
C01L HE 0.9900 . ?
C01L HF 0.9900 . ?
C01L HG 0.9900 . ?
C01L C01O 1.494(3) . ?
C01L C01S 1.564(3) . ?
C01L C1 1.483(9) . ?
C01M H2 0.9500 . ?
C01M C01N 1.366(4) . ?
C01M C01P 1.372(4) . ?
C01N H3 0.9500 . ?
C01O H7 0.9900 . ?
C01O HH 0.9900 . ?
C01O C01T 1.512(4) . ?
C01P H4 0.9500 . ?
C01Q H8 1.0000 . ?
C01Q C01S 1.509(4) . ?
C01R H9 0.9800 . ?
C01R HI 0.9800 . ?
C01R HJ 0.9800 . ?
C01R C01T 1.504(4) . ?
C01S H10 0.9900 . ?
C01S HK 0.9900 . ?
C01T H11 0.9900 . ?
C01T HL 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.491(12) . ?
C2 H2A 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
O004 P001 C00V 104.55(6) . . ?
O005 P001 O004 104.42(6) . . ?
O005 P001 C00V 101.61(7) . . ?
O009 P001 O004 113.23(6) . . ?
O009 P001 O005 115.56(6) . . ?
O009 P001 C00V 115.96(7) . . ?
O007 P002 O008 103.64(6) . . ?
O007 P002 C011 102.42(7) . . ?
O008 P002 C011 102.44(7) . . ?
O00C P002 O007 115.83(7) . . ?
O00C P002 O008 114.24(7) . . ?
O00C P002 C011 116.42(8) . . ?
O006 P003 O00A 105.77(6) . . ?
O006 P003 C00Z 99.62(7) . . ?
O00A P003 C00Z 100.33(7) . . ?
O00B P003 O006 114.06(7) . . ?
O00B P003 O00A 113.96(7) . . ?
O00B P003 C00Z 120.91(7) . . ?
C00E O004 P001 120.79(9) . . ?
C00F O005 P001 121.46(9) . . ?
C00S O006 P003 125.65(10) . . ?
C00Y O007 P002 120.66(9) . . ?
C00K O008 P002 123.76(10) . . ?
C00R O00A P003 123.31(10) . . ?
C01Q O00D H00E 109.5 . . ?
C2 O00D H00F 109.5 . . ?
C00J C00E O004 116.35(13) . . ?
C00J C00E C00Q 124.74(14) . . ?
C00Q C00E O004 118.78(13) . . ?
C00G C00F O005 116.28(13) . . ?
C00H C00F O005 118.08(13) . . ?
C00H C00F C00G 125.47(14) . . ?
C00F C00G C00X 117.39(14) . . ?
C00F C00G C014 121.16(14) . . ?
C00X C00G C014 121.42(14) . . ?
C00F C00H C00I 117.17(13) . . ?
C00F C00H C00N 119.42(13) . . ?
C00I C00H C00N 123.27(14) . . ?
C00H C00I C010 123.41(13) . . ?
C00Y C00I C00H 117.02(14) . . ?
C00Y C00I C010 119.44(13) . . ?
C00E C00J C00W 117.68(14) . . ?
C00E C00J C015 119.96(14) . . ?
C00W C00J C015 122.30(14) . . ?
C00O C00K O008 116.19(13) . . ?
C00O C00K C00P 124.68(14) . . ?
C00P C00K O008 118.93(13) . . ?
C00O C00L C016 121.81(14) . . ?
C00R C00L C00O 117.52(14) . . ?
C00R C00L C016 120.68(14) . . ?
C00Q C00M C00U 123.19(13) . . ?
C00S C00M C00Q 117.31(13) . . ?
C00S C00M C00U 119.43(13) . . ?
C00H C00N H00A 108.3 . . ?
C00H C00N H00B 108.3 . . ?
H00A C00N H00B 107.4 . . ?
C00Q C00N C00H 116.11(12) . . ?
C00Q C00N H00A 108.3 . . ?
C00Q C00N H00B 108.3 . . ?
C00K C00O C00L 117.99(14) . . ?
C00K C00O C01A 119.83(14) . . ?
C00L C00O C01A 122.17(14) . . ?
C00K C00P C00T 117.42(14) . . ?
C00K C00P C010 119.60(13) . . ?
C00T C00P C010 122.83(13) . . ?
C00E C00Q C00M 117.52(13) . . ?
C00E C00Q C00N 119.76(13) . . ?
C00M C00Q C00N 122.54(13) . . ?
C00L C00R O00A 116.84(13) . . ?
C00L C00R C00T 124.92(14) . . ?
C00T C00R O00A 118.01(13) . . ?
C00M C00S O006 118.20(13) . . ?
C00W C00S O006 116.36(13) . . ?
C00W C00S C00M 124.96(14) . . ?
C00P C00T C00U 123.16(13) . . ?
C00R C00T C00P 117.38(13) . . ?
C00R C00T C00U 119.41(13) . . ?
C00M C00U H00C 108.6 . . ?
C00M C00U H00D 108.6 . . ?
C00T C00U C00M 114.63(12) . . ?
C00T C00U H00C 108.6 . . ?
C00T C00U H00D 108.6 . . ?
H00C C00U H00D 107.6 . . ?
C013 C00V P001 118.00(12) . . ?
C013 C00V C017 119.57(15) . . ?
C017 C00V P001 122.11(13) . . ?
C00J C00W C01C 122.14(14) . . ?
C00S C00W C00J 117.62(14) . . ?
C00S C00W C01C 120.23(14) . . ?
C00G C00X C018 122.51(15) . . ?
C00Y C00X C00G 117.38(14) . . ?
C00Y C00X C018 120.09(14) . . ?
C00I C00Y O007 118.55(14) . . ?
C00X C00Y O007 115.74(13) . . ?
C00X C00Y C00I 125.57(14) . . ?
C012 C00Z P003 119.16(13) . . ?
C019 C00Z P003 121.32(13) . . ?
C019 C00Z C012 119.26(15) . . ?
C00I C010 C00P 116.26(12) . . ?
C00I C010 H01A 108.2 . . ?
C00I C010 H01B 108.2 . . ?
C00P C010 H01A 108.2 . . ?
C00P C010 H01B 108.2 . . ?
H01A C010 H01B 107.4 . . ?
C01J C011 P002 122.54(14) . . ?
C01J C011 C01K 119.60(17) . . ?
C01K C011 P002 117.85(14) . . ?
C00Z C012 H012 119.9 . . ?
C01B C012 C00Z 120.14(17) . . ?
C01B C012 H012 119.9 . . ?
C00V C013 H013 120.0 . . ?
C01F C013 C00V 120.07(16) . . ?
C01F C013 H013 120.0 . . ?
C00G C014 H01C 109.5 . . ?
C00G C014 H01D 109.5 . . ?
C00G C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
C00J C015 H01F 109.5 . . ?
C00J C015 H01G 109.5 . . ?
C00J C015 H01H 109.5 . . ?
H01F C015 H01G 109.5 . . ?
H01F C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C00L C016 H01I 109.5 . . ?
C00L C016 H01J 109.5 . . ?
C00L C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00V C017 H017 120.2 . . ?
C01H C017 C00V 119.65(17) . . ?
C01H C017 H017 120.2 . . ?
C00X C018 H01L 109.5 . . ?
C00X C018 H01M 109.5 . . ?
C00X C018 H01N 109.5 . . ?
H01L C018 H01M 109.5 . . ?
H01L C018 H01N 109.5 . . ?
H01M C018 H01N 109.5 . . ?
C00Z C019 H019 119.9 . . ?
C00Z C019 C01G 120.22(17) . . ?
C01G C019 H019 119.9 . . ?
C00O C01A H01O 109.5 . . ?
C00O C01A H01P 109.5 . . ?
C00O C01A H01Q 109.5 . . ?
H01O C01A H01P 109.5 . . ?
H01O C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C012 C01B H01R 119.9 . . ?
C01D C01B C012 120.17(17) . . ?
C01D C01B H01R 119.9 . . ?
C00W C01C H01S 109.5 . . ?
C00W C01C H01T 109.5 . . ?
C00W C01C H01U 109.5 . . ?
H01S C01C H01T 109.5 . . ?
H01S C01C H01U 109.5 . . ?
H01T C01C H01U 109.5 . . ?
C01B C01D H01V 119.7 . . ?
C01B C01D C01G 120.53(16) . . ?
C01G C01D H01V 119.7 . . ?
C01F C01E H01W 119.9 . . ?
C01F C01E C01H 120.28(17) . . ?
C01H C01E H01W 119.9 . . ?
C013 C01F H01X 120.0 . . ?
C01E C01F C013 120.03(17) . . ?
C01E C01F H01X 120.0 . . ?
C019 C01G H01Y 120.2 . . ?
C01D C01G C019 119.61(18) . . ?
C01D C01G H01Y 120.2 . . ?
C017 C01H H01Z 119.8 . . ?
C01E C01H C017 120.39(18) . . ?
C01E C01H H01Z 119.8 . . ?
H5 C01I H 109.5 . . ?
H5 C01I HA 109.5 . . ?
H C01I HA 109.5 . . ?
HB C01I HC 109.5 . . ?
HB C01I HD 109.5 . . ?
HC C01I HD 109.5 . . ?
C01Q C01I H5 109.5 . . ?
C01Q C01I H 109.5 . . ?
C01Q C01I HA 109.5 . . ?
C2 C01I HB 109.5 . . ?
C2 C01I HC 109.5 . . ?
C2 C01I HD 109.5 . . ?
C011 C01J H01 120.3 . . ?
C011 C01J C01N 119.5(2) . . ?
C01N C01J H01 120.3 . . ?
C011 C01K H1 119.9 . . ?
C011 C01K C01P 120.2(2) . . ?
C01P C01K H1 119.9 . . ?
H6 C01L HE 108.4 . . ?
HF C01L HG 105.6 . . ?
C01O C01L H6 110.1 . . ?
C01O C01L HE 110.1 . . ?
C01O C01L HF 104.3 . . ?
C01O C01L HG 104.3 . . ?
C01O C01L C01S 107.9(2) . . ?
C01S C01L H6 110.1 . . ?
C01S C01L HE 110.1 . . ?
C1 C01L HF 104.3 . . ?
C1 C01L HG 104.3 . . ?
C1 C01L C01O 131.8(3) . . ?
C01N C01M H2 120.0 . . ?
C01N C01M C01P 120.05(19) . . ?
C01P C01M H2 120.0 . . ?
C01J C01N H3 119.7 . . ?
C01M C01N C01J 120.7(2) . . ?
C01M C01N H3 119.7 . . ?
C01L C01O H7 108.5 . . ?
C01L C01O HH 108.5 . . ?
C01L C01O C01T 115.0(2) . . ?
H7 C01O HH 107.5 . . ?
C01T C01O H7 108.5 . . ?
C01T C01O HH 108.5 . . ?
C01K C01P H4 120.0 . . ?
C01M C01P C01K 120.0(2) . . ?
C01M C01P H4 120.0 . . ?
O00D C01Q C01I 112.69(19) . . ?
O00D C01Q H8 108.8 . . ?
O00D C01Q C01S 107.4(2) . . ?
C01I C01Q H8 108.8 . . ?
C01I C01Q C01S 110.2(2) . . ?
C01S C01Q H8 108.8 . . ?
H9 C01R HI 109.5 . . ?
H9 C01R HJ 109.5 . . ?
HI C01R HJ 109.5 . . ?
C01T C01R H9 109.5 . . ?
C01T C01R HI 109.5 . . ?
C01T C01R HJ 109.5 . . ?
C01L C01S H10 108.7 . . ?
C01L C01S HK 108.7 . . ?
C01Q C01S C01L 114.2(2) . . ?
C01Q C01S H10 108.7 . . ?
C01Q C01S HK 108.7 . . ?
H10 C01S HK 107.6 . . ?
C01O C01T H11 108.6 . . ?
C01O C01T HL 108.6 . . ?
C01R C01T C01O 114.5(2) . . ?
C01R C01T H11 108.6 . . ?
C01R C01T HL 108.6 . . ?
H11 C01T HL 107.6 . . ?
C01L C1 H1A 111.4 . . ?
C01L C1 H1B 111.4 . . ?
C01L C1 C2 101.9(6) . . ?
H1A C1 H1B 109.2 . . ?
C2 C1 H1A 111.4 . . ?
C2 C1 H1B 111.4 . . ?
O00D C2 C01I 96.7(5) . . ?
O00D C2 H2A 112.6 . . ?
C01I C2 H2A 112.6 . . ?
C1 C2 O00D 109.7(6) . . ?
C1 C2 C01I 111.4(7) . . ?
C1 C2 H2A 112.6 . . ?

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 O004 C00E C00J 103.80(13) . . . . ?
P001 O004 C00E C00Q -80.15(15) . . . . ?
P001 O005 C00F C00G -103.75(14) . . . . ?
P001 O005 C00F C00H 80.70(16) . . . . ?
P001 C00V C013 C01F 172.50(14) . . . . ?
P001 C00V C017 C01H -172.08(15) . . . . ?
P002 O007 C00Y C00I -81.91(16) . . . . ?
P002 O007 C00Y C00X 102.18(14) . . . . ?
P002 O008 C00K C00O -105.08(14) . . . . ?
P002 O008 C00K C00P 79.89(16) . . . . ?
P002 C011 C01J C01N 177.66(19) . . . . ?
P002 C011 C01K C01P -178.0(2) . . . . ?
P003 O006 C00S C00M 83.50(16) . . . . ?
P003 O006 C00S C00W -104.06(14) . . . . ?
P003 O00A C00R C00L 100.32(14) . . . . ?
P003 O00A C00R C00T -84.91(16) . . . . ?
P003 C00Z C012 C01B 171.83(13) . . . . ?
P003 C00Z C019 C01G -172.06(14) . . . . ?
O004 P001 O005 C00F -94.07(12) . . . . ?
O004 P001 C00V C013 75.18(14) . . . . ?
O004 P001 C00V C017 -111.26(15) . . . . ?
O004 C00E C00J C00W 175.47(13) . . . . ?
O004 C00E C00J C015 -1.6(2) . . . . ?
O004 C00E C00Q C00M -172.86(12) . . . . ?
O004 C00E C00Q C00N 2.4(2) . . . . ?
O005 P001 O004 C00E 92.32(11) . . . . ?
O005 P001 C00V C013 -176.40(13) . . . . ?
O005 P001 C00V C017 -2.84(16) . . . . ?
O005 C00F C00G C00X -175.25(13) . . . . ?
O005 C00F C00G C014 2.7(2) . . . . ?
O005 C00F C00H C00I 175.24(12) . . . . ?
O005 C00F C00H C00N -0.51(19) . . . . ?
O006 P003 O00A C00R 84.96(12) . . . . ?
O006 P003 C00Z C012 -37.16(14) . . . . ?
O006 P003 C00Z C019 136.99(14) . . . . ?
O006 C00S C00W C00J -167.37(13) . . . . ?
O006 C00S C00W C01C 11.4(2) . . . . ?
O007 P002 O008 C00K -91.36(12) . . . . ?
O007 P002 C011 C01J -13.08(19) . . . . ?
O007 P002 C011 C01K 165.89(17) . . . . ?
O008 P002 O007 C00Y 93.01(12) . . . . ?
O008 P002 C011 C01J 94.14(18) . . . . ?
O008 P002 C011 C01K -86.90(18) . . . . ?
O008 C00K C00O C00L -172.43(13) . . . . ?
O008 C00K C00O C01A 6.9(2) . . . . ?
O008 C00K C00P C00T 173.15(13) . . . . ?
O008 C00K C00P C010 -2.6(2) . . . . ?
O009 P001 O004 C00E -34.20(13) . . . . ?
O009 P001 O005 C00F 30.99(14) . . . . ?
O009 P001 C00V C013 -50.25(15) . . . . ?
O009 P001 C00V C017 123.31(15) . . . . ?
O00A P003 O006 C00S -84.22(12) . . . . ?
O00A P003 C00Z C012 -145.29(13) . . . . ?
O00A P003 C00Z C019 28.87(15) . . . . ?
O00A C00R C00T C00P -171.02(12) . . . . ?
O00A C00R C00T C00U 6.7(2) . . . . ?
O00B P003 O006 C00S 41.81(14) . . . . ?
O00B P003 O00A C00R -41.14(14) . . . . ?
O00B P003 C00Z C012 88.52(15) . . . . ?
O00B P003 C00Z C019 -97.32(15) . . . . ?
O00C P002 O007 C00Y -32.92(14) . . . . ?
O00C P002 O008 C00K 35.58(14) . . . . ?
O00C P002 C011 C01J -140.48(17) . . . . ?
O00C P002 C011 C01K 38.48(19) . . . . ?
O00D C01Q C01S C01L -63.2(3) . . . . ?
C00E C00J C00W C00S -3.2(2) . . . . ?
C00E C00J C00W C01C 178.02(15) . . . . ?
C00F C00G C00X C00Y -0.1(2) . . . . ?
C00F C00G C00X C018 178.21(14) . . . . ?
C00F C00H C00I C00Y -0.1(2) . . . . ?
C00F C00H C00I C010 -175.83(13) . . . . ?
C00F C00H C00N C00Q -90.52(17) . . . . ?
C00G C00F C00H C00I 0.1(2) . . . . ?
C00G C00F C00H C00N -175.61(13) . . . . ?
C00G C00X C00Y O007 175.78(13) . . . . ?
C00G C00X C00Y C00I 0.2(2) . . . . ?
C00H C00F C00G C00X -0.1(2) . . . . ?
C00H C00F C00G C014 177.92(15) . . . . ?
C00H C00I C00Y O007 -175.59(12) . . . . ?
C00H C00I C00Y C00X -0.1(2) . . . . ?
C00H C00I C010 C00P -93.23(17) . . . . ?
C00H C00N C00Q C00E 89.38(17) . . . . ?
C00H C00N C00Q C00M -95.58(17) . . . . ?
C00I C00H C00N C00Q 94.00(17) . . . . ?
C00J C00E C00Q C00M 2.8(2) . . . . ?
C00J C00E C00Q C00N 178.11(13) . . . . ?
C00K C00P C00T C00R -1.3(2) . . . . ?
C00K C00P C00T C00U -178.89(13) . . . . ?
C00K C00P C010 C00I -87.62(17) . . . . ?
C00L C00R C00T C00P 3.3(2) . . . . ?
C00L C00R C00T C00U -179.01(14) . . . . ?
C00M C00S C00W C00J 4.5(2) . . . . ?
C00M C00S C00W C01C -176.71(15) . . . . ?
C00N C00H C00I C00Y 175.53(13) . . . . ?
C00N C00H C00I C010 -0.3(2) . . . . ?
C00O C00K C00P C00T -1.4(2) . . . . ?
C00O C00K C00P C010 -177.15(14) . . . . ?
C00O C00L C00R O00A 171.92(13) . . . . ?
C00O C00L C00R C00T -2.4(2) . . . . ?
C00P C00K C00O C00L 2.3(2) . . . . ?
C00P C00K C00O C01A -178.43(15) . . . . ?
C00P C00T C00U C00M -93.46(17) . . . . ?
C00Q C00E C00J C00W -0.3(2) . . . . ?
C00Q C00E C00J C015 -177.41(14) . . . . ?
C00Q C00M C00S O006 169.76(12) . . . . ?
C00Q C00M C00S C00W -2.0(2) . . . . ?
C00Q C00M C00U C00T 96.04(17) . . . . ?
C00R C00L C00O C00K -0.4(2) . . . . ?
C00R C00L C00O C01A -179.63(15) . . . . ?
C00R C00T C00U C00M 88.97(17) . . . . ?
C00S C00M C00Q C00E -1.7(2) . . . . ?
C00S C00M C00Q C00N -176.81(13) . . . . ?
C00S C00M C00U C00T -87.20(17) . . . . ?
C00T C00P C010 C00I 96.89(17) . . . . ?
C00U C00M C00Q C00E 175.17(13) . . . . ?
C00U C00M C00Q C00N 0.0(2) . . . . ?
C00U C00M C00S O006 -7.2(2) . . . . ?
C00U C00M C00S C00W -178.93(14) . . . . ?
C00V P001 O004 C00E -161.33(11) . . . . ?
C00V P001 O005 C00F 157.40(12) . . . . ?
C00V C013 C01F C01E 0.0(3) . . . . ?
C00V C017 C01H C01E -0.3(3) . . . . ?
C00Y C00I C010 C00P 91.09(16) . . . . ?
C00Z P003 O006 C00S 172.08(12) . . . . ?
C00Z P003 O00A C00R -171.87(12) . . . . ?
C00Z C012 C01B C01D 0.4(3) . . . . ?
C00Z C019 C01G C01D 0.3(3) . . . . ?
C010 C00I C00Y O007 0.4(2) . . . . ?
C010 C00I C00Y C00X 175.84(14) . . . . ?
C010 C00P C00T C00R 174.30(13) . . . . ?
C010 C00P C00T C00U -3.3(2) . . . . ?
C011 P002 O007 C00Y -160.70(12) . . . . ?
C011 P002 O008 C00K 162.37(12) . . . . ?
C011 C01J C01N C01M 0.7(4) . . . . ?
C011 C01K C01P C01M -0.1(4) . . . . ?
C012 C00Z C019 C01G 2.1(3) . . . . ?
C012 C01B C01D C01G 2.0(3) . . . . ?
C013 C00V C017 C01H 1.4(3) . . . . ?
C014 C00G C00X C00Y -178.08(14) . . . . ?
C014 C00G C00X C018 0.2(2) . . . . ?
C015 C00J C00W C00S 173.82(15) . . . . ?
C015 C00J C00W C01C -5.0(2) . . . . ?
C016 C00L C00O C00K 179.34(15) . . . . ?
C016 C00L C00O C01A 0.1(2) . . . . ?
C016 C00L C00R O00A -7.8(2) . . . . ?
C016 C00L C00R C00T 177.87(15) . . . . ?
C017 C00V C013 C01F -1.2(3) . . . . ?
C018 C00X C00Y O007 -2.6(2) . . . . ?
C018 C00X C00Y C00I -178.16(15) . . . . ?
C019 C00Z C012 C01B -2.5(3) . . . . ?
C01B C01D C01G C019 -2.4(3) . . . . ?
C01F C01E C01H C017 -1.0(3) . . . . ?
C01H C01E C01F C013 1.1(3) . . . . ?
C01I C01Q C01S C01L 173.7(2) . . . . ?
C01J C011 C01K C01P 1.0(4) . . . . ?
C01K C011 C01J C01N -1.3(3) . . . . ?
C01L C01O C01T C01R 70.2(3) . . . . ?
C01L C1 C2 O00D 78.9(7) . . . . ?
C01L C1 C2 C01I -175.2(5) . . . . ?
C01N C01M C01P C01K -0.5(4) . . . . ?
C01O C01L C01S C01Q 172.4(2) . . . . ?
C01O C01L C1 C2 96.1(6) . . . . ?
C01P C01M C01N C01J 0.1(4) . . . . ?
C01S C01L C01O C01T -176.3(2) . . . . ?
C1 C01L C01O C01T 149.6(5) . . . . ?

_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_1a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2251941'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C8 H8 O'
_chemical_formula_sum            'C53 H47 O10 P3'
_chemical_formula_weight         936.81
_chemical_absolute_configuration ad
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.3298(3)
_cell_length_b                   11.7921(6)
_cell_length_c                   23.5575(10)
_cell_angle_alpha                75.792(2)
_cell_angle_beta                 87.279(2)
_cell_angle_gamma                77.210(2)
_cell_volume                     2187.46(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.9537.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55174
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.783
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                15088
_reflns_number_total             19034
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 5870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         19034
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+0.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C037(H037), C03M(H03N)
2.b Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C01A(H01A,H01B), C01B(H01C,H01D), C01E(H01S,H01T), C01R(H01U,
 H01V), C02H(H02W,H02X), C03E(H03J,H03L), C03J(H03P,H03Q)
2.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C014(H014), C016(H016), C01D(H01E), C01H(H01H), C01M(H01M),
 C01N(H01N), C01O(H01O), C022(H022), C026(H026), C027(H027), C029(H029),
 C02C(H02C), C02I(H02Z), C02J(H02), C02K(H5), C02M(H1), C02Q(H2), C02R(H3),
 C02T(H4), C02U(H6), C02W(H7), C02Y(H02Y), C030(H030), C032(H032), C033(H033),
 C034(H034), C035(H035), C038(H038), C039(H039), C03B(H03D), C03C(H03E),
 C03D(H03F), C03G(H03G), C03H(H03H), C03I(H03I), C03K(H03K), C03L(H03M),
 C03N(H03R), C03O(H03O)
2.d Idealised Me refined as rotating group:
 C019(H01J,H01K,H01L), C01C(H01P,H01Q,H01R), C01U(H01W,H01X,H01Y), C01W(H01F,
 H01G,H01I), C020(H02N,H02O,H02P), C021(H02Q,H02R,H02S), C02F(H02T,H02U,H02V),
 C02P(H02A,H02B,H02D), C02S(H02E,H02F,H02G), C02X(H02H,H02I,H02J), C02Z(H02K,
 H02L,H02M), C031(H03A,H03B,H03C)
;
_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 -0.50045(17) 0.39054(13) 1.27319(7) 0.0254(3) Uani 1 1 d . . . . .
P002 P 0.23863(17) 0.88498(12) 0.56366(6) 0.0254(3) Uani 1 1 d . . . . .
P003 P -0.28668(17) -0.10993(13) 1.11053(7) 0.0269(3) Uani 1 1 d . . . . .
P004 P 0.29384(17) 0.73268(13) 0.88405(6) 0.0257(3) Uani 1 1 d . . . . .
P005 P -0.22525(17) -0.25783(13) 1.43110(6) 0.0262(3) Uani 1 1 d . . . . .
P006 P 0.50914(17) 0.23636(13) 0.72107(7) 0.0251(3) Uani 1 1 d . . . . .
O007 O 0.5759(5) 0.3166(3) 0.66415(18) 0.0261(9) Uani 1 1 d . . . . .
O008 O 0.3264(5) 0.9496(4) 0.60128(18) 0.0288(9) Uani 1 1 d . . . . .
O009 O 0.3855(5) 0.7881(4) 0.54631(18) 0.0279(9) Uani 1 1 d . . . . .
O00A O 0.4371(5) 0.6151(4) 0.89615(18) 0.0297(10) Uani 1 1 d . . . . .
O00B O 0.1398(5) 0.7165(4) 0.86295(18) 0.0298(9) Uani 1 1 d . . . . .
O00C O 0.5915(5) 0.2612(4) 0.77491(19) 0.0284(9) Uani 1 1 d . . . . .
O00D O 0.3743(5) 0.8321(4) 0.84169(18) 0.0280(9) Uani 1 1 d . . . . .
O00E O -0.3660(5) -0.2078(4) 1.15341(18) 0.0286(9) Uani 1 1 d . . . . .
O00F O -0.0876(5) -0.2093(4) 1.40234(19) 0.0338(10) Uani 1 1 d . . . . .
O00G O -0.5679(5) 0.3117(4) 1.32972(19) 0.0274(9) Uani 1 1 d . . . . .
O00H O -0.5799(5) 0.3653(4) 1.21860(18) 0.0270(9) Uani 1 1 d . . . . .
O00I O 0.3310(5) 0.2534(4) 0.7233(2) 0.0348(10) Uani 1 1 d . . . . .
O00J O -0.3702(5) -0.1599(4) 1.44922(18) 0.0272(9) Uani 1 1 d . . . . .
O00K O -0.0125(5) 0.6052(4) 0.7244(2) 0.0341(10) Uani 1 1 d . . . . .
O00L O -0.3200(5) 0.3708(4) 1.2714(2) 0.0341(10) Uani 1 1 d . . . . .
O00M O -0.4288(5) 0.0091(4) 1.09936(17) 0.0271(9) Uani 1 1 d . . . . .
O00N O 0.1024(5) 0.8346(4) 0.59266(19) 0.0307(9) Uani 1 1 d . . . . .
C00O C -0.4092(7) -0.0419(5) 1.4148(3) 0.0261(13) Uani 1 1 d . . . . .
O00P O -0.1317(5) -0.0954(4) 1.1310(2) 0.0355(10) Uani 1 1 d . . . . .
O00Q O -0.3122(5) -0.3227(4) 1.39353(18) 0.0284(9) Uani 1 1 d . . . . .
O00R O 0.0222(5) 0.0365(4) 1.26908(18) 0.0307(9) Uani 1 1 d . . . . .
C00S C -0.5791(7) -0.0505(5) 1.2106(3) 0.0242(12) Uani 1 1 d . . . . .
H00A H -0.6760 -0.0378 1.2361 0.029 Uiso 1 1 calc R U . . .
H00B H -0.6152 -0.0738 1.1765 0.029 Uiso 1 1 calc R U . . .
C00T C -0.5270(6) 0.0679(5) 1.1886(3) 0.0230(12) Uani 1 1 d . . . . .
C00U C -0.1774(7) -0.3715(6) 1.4980(3) 0.0330(14) Uani 1 1 d . . . . .
C00V C 0.5735(7) 0.4675(5) 0.7756(3) 0.0233(12) Uani 1 1 d . . . . .
C00W C 0.4613(6) 0.7801(5) 0.7503(3) 0.0216(12) Uani 1 1 d . . . . .
C00X C -0.4497(7) 0.0931(5) 1.1344(3) 0.0233(12) Uani 1 1 d . . . . .
C00Y C 0.5098(7) 0.4382(5) 0.6395(3) 0.0231(12) Uani 1 1 d . . . . .
C00Z C 0.5326(7) 0.3568(5) 0.8016(3) 0.0228(12) Uani 1 1 d . . . . .
C010 C 0.4501(6) 0.8111(5) 0.6895(3) 0.0216(12) Uani 1 1 d . . . . .
C011 C -0.4979(6) -0.0169(5) 1.3627(3) 0.0234(12) Uani 1 1 d . . . . .
C012 C 0.2033(9) 1.1143(7) 0.4905(3) 0.0449(17) Uani 1 1 d . . . . .
H012 H 0.2504 1.1363 0.5210 0.054 Uiso 1 1 calc R U . . .
C013 C 0.2381(7) 0.9567(5) 0.7543(3) 0.0267(13) Uani 1 1 d . . . . .
C014 C 0.8142(8) -0.0926(6) 0.7634(4) 0.0408(17) Uani 1 1 d . . . . .
H014 H 0.8641 -0.1478 0.7977 0.049 Uiso 1 1 calc R U . . .
C015 C 0.2810(7) 0.7775(6) 0.9515(3) 0.0321(14) Uani 1 1 d . . . . .
C016 C -0.6547(8) 0.5642(6) 1.3290(3) 0.0332(14) Uani 1 1 d . . . . .
H016 H -0.6005 0.5124 1.3634 0.040 Uiso 1 1 calc R U . . .
C017 C 0.3571(7) 0.8536(5) 0.7799(3) 0.0251(12) Uani 1 1 d . . . . .
C018 C 0.5569(7) 0.5237(5) 0.6629(3) 0.0233(12) Uani 1 1 d . . . . .
C019 C 0.3011(9) 0.6176(6) 0.4951(3) 0.0394(16) Uani 1 1 d . . . . .
H01J H 0.3869 0.6083 0.4656 0.059 Uiso 1 1 calc R U . . .
H01K H 0.2396 0.7010 0.4867 0.059 Uiso 1 1 calc R U . . .
H01L H 0.2258 0.5650 0.4940 0.059 Uiso 1 1 calc R U . . .
C01A C -0.6534(6) 0.1441(5) 1.2776(2) 0.0232(12) Uani 1 1 d . . . . .
H01A H -0.7283 0.2216 1.2783 0.028 Uiso 1 1 calc R U . . .
H01B H -0.7223 0.0848 1.2794 0.028 Uiso 1 1 calc R U . . .
C01B C -0.5525(6) -0.1183(5) 1.3449(3) 0.0237(12) Uani 1 1 d . . . . .
H01C H -0.5712 -0.1776 1.3810 0.028 Uiso 1 1 calc R U . . .
H01D H -0.6596 -0.0851 1.3242 0.028 Uiso 1 1 calc R U . . .
C01C C 0.3321(8) 0.4068(6) 0.9441(3) 0.0346(15) Uani 1 1 d . . . . .
H01P H 0.2127 0.4335 0.9384 0.052 Uiso 1 1 calc R U . . .
H01Q H 0.3706 0.4544 0.9672 0.052 Uiso 1 1 calc R U . . .
H01R H 0.3588 0.3220 0.9649 0.052 Uiso 1 1 calc R U . . .
C01D C -0.3160(9) -0.2638(7) 1.0401(3) 0.0417(16) Uani 1 1 d . . . . .
H01E H -0.3610 -0.3107 1.0730 0.050 Uiso 1 1 calc R U . . .
C01E C 0.5663(6) 0.7429(5) 0.6510(3) 0.0248(12) Uani 1 1 d . . . . .
H01S H 0.5882 0.8016 0.6151 0.030 Uiso 1 1 calc R U . . .
H01T H 0.6724 0.7077 0.6722 0.030 Uiso 1 1 calc R U . . .
C01F C 0.3319(7) 0.9118(5) 0.6635(3) 0.0238(12) Uani 1 1 d . . . . .
C01G C 0.6330(7) 0.0942(5) 0.7182(3) 0.0256(13) Uani 1 1 d . . . . .
C01H C -0.7665(8) 0.6706(6) 1.3324(3) 0.0397(17) Uani 1 1 d . . . . .
H01H H -0.7904 0.6901 1.3691 0.048 Uiso 1 1 calc R U . . .
C01I C 0.5091(6) 0.6435(5) 0.6325(2) 0.0224(12) Uani 1 1 d . . . . .
C01J C 0.4160(7) 0.4229(6) 0.8851(3) 0.0264(13) Uani 1 1 d . . . . .
C01K C -0.4359(7) -0.1839(5) 1.3063(3) 0.0244(12) Uani 1 1 d . . . . .
C01L C 0.3809(7) 0.5837(6) 0.5561(3) 0.0275(13) Uani 1 1 d . . . . .
C01M C -0.1047(8) -0.3424(7) 1.5431(3) 0.0398(16) Uani 1 1 d . . . . .
H01M H -0.0933 -0.2625 1.5394 0.048 Uiso 1 1 calc R U . . .
C01N C -0.2901(10) -0.3007(7) 0.9888(4) 0.0504(19) Uani 1 1 d . . . . .
H01N H -0.3168 -0.3739 0.9868 0.060 Uiso 1 1 calc R U . . .
C01O C -0.6978(8) 0.6135(5) 1.2246(3) 0.0340(14) Uani 1 1 d . . . . .
H01O H -0.6750 0.5952 1.1875 0.041 Uiso 1 1 calc R U . . .
C01P C -0.6233(7) 0.5346(5) 1.2752(3) 0.0297(14) Uani 1 1 d . . . . .
C01Q C -0.4421(7) 0.2926(5) 1.1395(3) 0.0259(13) Uani 1 1 d . . . . .
C01R C 0.6652(6) 0.4818(5) 0.7177(3) 0.0223(12) Uani 1 1 d . . . . .
H01U H 0.7388 0.4038 0.7168 0.027 Uiso 1 1 calc R U . . .
H01V H 0.7357 0.5399 0.7163 0.027 Uiso 1 1 calc R U . . .
C01S C -0.5445(6) 0.1043(5) 1.3317(2) 0.0217(12) Uani 1 1 d . . . . .
C01T C -0.2177(7) -0.3620(5) 1.3023(3) 0.0260(13) Uani 1 1 d . . . . .
C01U C 0.1357(8) 1.0316(6) 0.7913(3) 0.0356(15) Uani 1 1 d . . . . .
H01W H 0.1442 0.9867 0.8324 0.053 Uiso 1 1 calc R U . . .
H01X H 0.0205 1.0517 0.7784 0.053 Uiso 1 1 calc R U . . .
H01Y H 0.1753 1.1055 0.7873 0.053 Uiso 1 1 calc R U . . .
C01V C -0.3450(7) -0.2310(5) 1.2148(3) 0.0249(12) Uani 1 1 d . . . . .
C01W C -0.0998(8) -0.4730(5) 1.3342(3) 0.0356(15) Uani 1 1 d . . . . .
H01F H -0.0635 -0.4601 1.3706 0.053 Uiso 1 1 calc R U . . .
H01G H -0.0042 -0.4908 1.3094 0.053 Uiso 1 1 calc R U . . .
H01I H -0.1550 -0.5406 1.3433 0.053 Uiso 1 1 calc R U . . .
C01X C -0.4107(7) 0.1653(5) 1.4068(3) 0.0268(13) Uani 1 1 d . . . . .
C01Y C -0.5619(6) 0.1584(5) 1.2196(3) 0.0216(12) Uani 1 1 d . . . . .
C01Z C -0.3205(7) -0.2867(5) 1.3321(3) 0.0254(12) Uani 1 1 d . . . . .
C020 C 0.4150(9) 0.2111(5) 0.8799(3) 0.0382(16) Uani 1 1 d . . . . .
H02N H 0.3845 0.1791 0.8483 0.057 Uiso 1 1 calc R U . . .
H02O H 0.3239 0.2179 0.9076 0.057 Uiso 1 1 calc R U . . .
H02P H 0.5131 0.1571 0.9003 0.057 Uiso 1 1 calc R U . . .
C021 C 0.1116(7) 1.0994(5) 0.6605(3) 0.0348(15) Uani 1 1 d . . . . .
H02Q H -0.0019 1.0883 0.6648 0.052 Uiso 1 1 calc R U . . .
H02R H 0.1408 1.1157 0.6189 0.052 Uiso 1 1 calc R U . . .
H02S H 0.1213 1.1671 0.6763 0.052 Uiso 1 1 calc R U . . .
C022 C -0.0490(9) -0.4299(7) 1.5932(3) 0.0489(19) Uani 1 1 d . . . . .
H022 H -0.0003 -0.4101 1.6241 0.059 Uiso 1 1 calc R U . . .
C023 C 0.4216(7) 0.4632(6) 0.5872(3) 0.0282(13) Uani 1 1 d . . . . .
C024 C -0.3672(7) 0.0468(6) 1.4387(3) 0.0268(13) Uani 1 1 d . . . . .
C025 C 0.2271(7) 0.9866(5) 0.6936(3) 0.0265(13) Uani 1 1 d . . . . .
C026 C -0.0645(10) -0.5467(7) 1.5982(3) 0.055(2) Uani 1 1 d . . . . .
H026 H -0.0246 -0.6072 1.6323 0.066 Uiso 1 1 calc R U . . .
C027 C 0.2142(10) 0.7080(7) 0.9991(3) 0.0499(19) Uani 1 1 d . . . . .
H027 H 0.1836 0.6370 0.9957 0.060 Uiso 1 1 calc R U . . .
C028 C -0.4509(7) -0.1547(5) 1.2442(3) 0.0246(12) Uani 1 1 d . . . . .
C029 C -0.8403(8) 0.7456(6) 1.2826(3) 0.0364(15) Uani 1 1 d . . . . .
H029 H -0.9168 0.8172 1.2850 0.044 Uiso 1 1 calc R U . . .
C02A C -0.4035(7) 0.1999(5) 1.1097(3) 0.0268(13) Uani 1 1 d . . . . .
C02B C 0.4517(7) 0.3341(5) 0.8543(3) 0.0272(13) Uani 1 1 d . . . . .
C02C C -0.2266(9) -0.2346(8) 0.9406(3) 0.053(2) Uani 1 1 d . . . . .
H02C H -0.2076 -0.2621 0.9057 0.064 Uiso 1 1 calc R U . . .
C02D C -0.5004(7) 0.1898(5) 1.3551(3) 0.0266(13) Uani 1 1 d . . . . .
C02E C -0.5203(7) 0.2660(5) 1.1937(3) 0.0260(13) Uani 1 1 d . . . . .
C02F C 0.3831(9) 0.3620(6) 0.5658(3) 0.0420(17) Uani 1 1 d . . . . .
H02T H 0.4860 0.3086 0.5586 0.063 Uiso 1 1 calc R U . . .
H02U H 0.3188 0.3944 0.5294 0.063 Uiso 1 1 calc R U . . .
H02V H 0.3194 0.3170 0.5956 0.063 Uiso 1 1 calc R U . . .
C02G C -0.2327(7) -0.3314(5) 1.2411(3) 0.0263(13) Uani 1 1 d . . . . .
C02H C 0.5893(6) 0.6774(5) 0.7854(3) 0.0233(12) Uani 1 1 d . . . . .
H02W H 0.6206 0.7012 0.8201 0.028 Uiso 1 1 calc R U . . .
H02X H 0.6888 0.6650 0.7611 0.028 Uiso 1 1 calc R U . . .
C02I C 0.7054(8) 0.0126(6) 0.7679(3) 0.0371(15) Uani 1 1 d . . . . .
H02Z H 0.6806 0.0287 0.8053 0.045 Uiso 1 1 calc R U . . .
C02J C 0.1484(10) 1.2001(7) 0.4401(4) 0.058(2) Uani 1 1 d . . . . .
H02 H 0.1607 1.2801 0.4354 0.069 Uiso 1 1 calc R U . . .
C02K C -0.0348(7) 0.4876(5) 0.8545(3) 0.0408(13) Uani 1 1 d . . . . .
H5 H -0.0221 0.5671 0.8510 0.049 Uiso 1 1 calc R U . . .
C02L C 0.4592(7) 0.5316(5) 0.8602(3) 0.0265(13) Uani 1 1 d . . . . .
C02M C 0.8498(8) -0.1171(6) 0.7098(3) 0.0377(16) Uani 1 1 d . . . . .
H1 H 0.9275 -0.1875 0.7065 0.045 Uiso 1 1 calc R U . . .
C02N C 0.5366(6) 0.5587(5) 0.8062(3) 0.0229(12) Uani 1 1 d . . . . .
C02O C -0.2755(8) -0.1559(6) 1.0435(3) 0.0313(14) Uani 1 1 d . . . . .
C02P C -0.1328(8) -0.4095(6) 1.2042(3) 0.0339(14) Uani 1 1 d . . . . .
H02A H -0.2057 -0.4469 1.1869 0.051 Uiso 1 1 calc R U . . .
H02B H -0.0498 -0.4720 1.2289 0.051 Uiso 1 1 calc R U . . .
H02D H -0.0780 -0.3604 1.1730 0.051 Uiso 1 1 calc R U . . .
C02Q C 0.6653(8) 0.0653(5) 0.6643(3) 0.0310(14) Uani 1 1 d . . . . .
H2 H 0.6127 0.1184 0.6300 0.037 Uiso 1 1 calc R U . . .
C02R C 0.7719(7) -0.0387(6) 0.6604(3) 0.0331(14) Uani 1 1 d . . . . .
H3 H 0.7926 -0.0573 0.6233 0.040 Uiso 1 1 calc R U . . .
C02S C -0.3701(8) 0.2657(6) 1.4287(3) 0.0358(15) Uani 1 1 d . . . . .
H02E H -0.4535 0.2889 1.4569 0.054 Uiso 1 1 calc R U . . .
H02F H -0.3688 0.3347 1.3957 0.054 Uiso 1 1 calc R U . . .
H02G H -0.2617 0.2387 1.4478 0.054 Uiso 1 1 calc R U . . .
C02T C 0.1921(10) 0.7427(8) 1.0520(4) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.1490 0.6944 1.0849 0.065 Uiso 1 1 calc R U . . .
C02U C 0.0135(7) 0.2729(5) 1.1791(3) 0.0368(13) Uani 1 1 d . . . . .
H6 H -0.0257 0.2892 1.2155 0.044 Uiso 1 1 calc R U . . .
C02V C 0.0159(6) 0.4300(5) 0.8099(2) 0.0292(10) Uani 1 1 d . . . . .
C02W C 0.0751(9) 0.3589(6) 1.1373(4) 0.0460(18) Uani 1 1 d . . . . .
H7 H 0.0775 0.4338 1.1450 0.055 Uiso 1 1 calc R U . . .
C02X C -0.4037(8) 0.4133(6) 1.1155(3) 0.0375(16) Uani 1 1 d . . . . .
H02H H -0.2843 0.4047 1.1111 0.056 Uiso 1 1 calc R U . . .
H02I H -0.4441 0.4647 1.1423 0.056 Uiso 1 1 calc R U . . .
H02J H -0.4575 0.4495 1.0772 0.056 Uiso 1 1 calc R U . . .
C02Y C -0.1905(12) -0.1272(9) 0.9433(4) 0.059(2) Uani 1 1 d . . . . .
H02Y H -0.1495 -0.0798 0.9095 0.071 Uiso 1 1 calc R U . . .
C02Z C -0.2930(8) 0.0100(6) 1.4984(3) 0.0368(15) Uani 1 1 d . . . . .
H02K H -0.3302 0.0745 1.5186 0.055 Uiso 1 1 calc R U . . .
H02L H -0.1727 -0.0063 1.4954 0.055 Uiso 1 1 calc R U . . .
H02M H -0.3272 -0.0626 1.5206 0.055 Uiso 1 1 calc R U . . .
C030 C -0.0034(8) 0.3154(5) 0.8156(3) 0.0435(15) Uani 1 1 d . . . . .
H030 H 0.0329 0.2761 0.7851 0.052 Uiso 1 1 calc R U . . .
C031 C -0.3242(8) 0.2195(6) 1.0504(3) 0.0375(16) Uani 1 1 d . . . . .
H03A H -0.2310 0.1524 1.0498 0.056 Uiso 1 1 calc R U . . .
H03B H -0.2849 0.2943 1.0423 0.056 Uiso 1 1 calc R U . . .
H03C H -0.4049 0.2245 1.0204 0.056 Uiso 1 1 calc R U . . .
C032 C -0.0742(10) 0.2562(8) 0.8644(4) 0.058(2) Uani 1 1 d . . . . .
H032 H -0.0888 0.1773 0.8673 0.069 Uiso 1 1 calc R U . . .
C033 C 0.1279(10) 0.2276(7) 1.0738(3) 0.0584(19) Uani 1 1 d . . . . .
H033 H 0.1667 0.2113 1.0375 0.070 Uiso 1 1 calc R U . . .
C034 C 0.1320(10) 0.3348(7) 1.0849(4) 0.0509(18) Uani 1 1 d . . . . .
H034 H 0.1743 0.3929 1.0564 0.061 Uiso 1 1 calc R U . . .
C035 C 0.1194(8) 0.9670(7) 0.4525(3) 0.0385(16) Uani 1 1 d . . . . .
H035 H 0.1106 0.8865 0.4564 0.046 Uiso 1 1 calc R U . . .
C036 C 0.4222(7) 0.6685(5) 0.5798(3) 0.0243(13) Uani 1 1 d . . . . .
C037 C -0.0481(5) 0.0672(4) 1.21150(19) 0.0348(9) Uani 1 1 d . . . . .
H037 H -0.0598 -0.0026 1.1963 0.042 Uiso 1 1 calc R U . . .
C038 C 0.0748(9) 1.1685(9) 0.3964(3) 0.056(2) Uani 1 1 d . . . . .
H038 H 0.0340 1.2275 0.3619 0.067 Uiso 1 1 calc R U . . .
C039 C -0.2129(9) -0.0877(7) 0.9940(3) 0.0425(17) Uani 1 1 d . . . . .
H039 H -0.1858 -0.0143 0.9952 0.051 Uiso 1 1 calc R U . . .
C03A C 0.0097(6) 0.1646(5) 1.1675(2) 0.0297(10) Uani 1 1 d . . . . .
C03B C -0.8061(9) 0.7195(6) 1.2289(3) 0.0390(16) Uani 1 1 d . . . . .
H03D H -0.8566 0.7741 1.1946 0.047 Uiso 1 1 calc R U . . .
C03C C -0.1370(10) -0.5750(7) 1.5542(4) 0.052(2) Uani 1 1 d . . . . .
H03E H -0.1475 -0.6551 1.5581 0.063 Uiso 1 1 calc R U . . .
C03D C -0.1232(10) 0.3114(8) 0.9085(4) 0.060(2) Uani 1 1 d . . . . .
H03F H -0.1709 0.2702 0.9426 0.072 Uiso 1 1 calc R U . . .
C03E C 0.1495(5) 0.5979(5) 0.7455(2) 0.0379(11) Uani 1 1 d . . . . .
H03J H 0.1581 0.6296 0.7802 0.046 Uiso 1 1 calc R U . . .
H03L H 0.2376 0.6089 0.7162 0.046 Uiso 1 1 calc R U . . .
C03F C 0.1910(7) 0.9961(6) 0.4973(3) 0.0300(13) Uani 1 1 d . . . . .
C03G C 0.0608(9) 1.0519(8) 0.4027(3) 0.051(2) Uani 1 1 d . . . . .
H03G H 0.0107 1.0304 0.3727 0.061 Uiso 1 1 calc R U . . .
C03H C 0.2328(11) 0.8465(8) 1.0560(4) 0.058(2) Uani 1 1 d . . . . .
H03H H 0.2172 0.8702 1.0920 0.069 Uiso 1 1 calc R U . . .
C03I C -0.1963(9) -0.4873(6) 1.5033(3) 0.0421(17) Uani 1 1 d . . . . .
H03I H -0.2483 -0.5071 1.4732 0.051 Uiso 1 1 calc R U . . .
C03J C -0.1513(5) 0.0856(5) 1.2614(2) 0.0412(12) Uani 1 1 d . . . . .
H03P H -0.1931 0.1689 1.2649 0.049 Uiso 1 1 calc R U . . .
H03Q H -0.2271 0.0309 1.2756 0.049 Uiso 1 1 calc R U . . .
C03K C 0.3184(10) 0.8818(7) 0.9557(4) 0.0474(19) Uani 1 1 d . . . . .
H03K H 0.3597 0.9310 0.9227 0.057 Uiso 1 1 calc R U . . .
C03L C -0.1046(9) 0.4273(7) 0.9045(3) 0.0573(19) Uani 1 1 d . . . . .
H03M H -0.1393 0.4650 0.9356 0.069 Uiso 1 1 calc R U . . .
C03M C 0.0851(5) 0.4897(4) 0.75404(19) 0.0326(9) Uani 1 1 d . . . . .
H03N H 0.1332 0.4357 0.7279 0.039 Uiso 1 1 calc R U . . .
C03N C 0.0680(7) 0.1428(5) 1.1148(3) 0.0433(13) Uani 1 1 d . . . . .
H03R H 0.0668 0.0680 1.1067 0.052 Uiso 1 1 calc R U . . .
C03O C 0.2956(12) 0.9166(9) 1.0093(4) 0.063(2) Uani 1 1 d . . . . .
H03O H 0.3238 0.9884 1.0127 0.076 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 O00G 1.583(4) . ?
P001 O00H 1.592(4) . ?
P001 O00L 1.469(4) . ?
P001 C01P 1.788(6) . ?
P002 O008 1.593(4) . ?
P002 O009 1.591(4) . ?
P002 O00N 1.460(4) . ?
P002 C03F 1.773(7) . ?
P003 O00E 1.578(4) . ?
P003 O00M 1.598(4) . ?
P003 O00P 1.458(5) . ?
P003 C02O 1.782(6) . ?
P004 O00A 1.592(4) . ?
P004 O00B 1.464(4) . ?
P004 O00D 1.590(4) . ?
P004 C015 1.784(6) . ?
P005 O00F 1.458(4) . ?
P005 O00J 1.597(4) . ?
P005 O00Q 1.591(4) . ?
P005 C00U 1.796(7) . ?
P006 O007 1.594(4) . ?
P006 O00C 1.588(5) . ?
P006 O00I 1.453(4) . ?
P006 C01G 1.779(5) . ?
O007 C00Y 1.403(7) . ?
O008 C01F 1.423(7) . ?
O009 C036 1.411(7) . ?
O00A C02L 1.427(7) . ?
O00C C00Z 1.406(6) . ?
O00D C017 1.424(7) . ?
O00E C01V 1.417(7) . ?
O00G C02D 1.411(7) . ?
O00H C02E 1.420(7) . ?
O00J C00O 1.403(7) . ?
O00K C03E 1.438(6) . ?
O00K C03M 1.450(6) . ?
O00M C00X 1.416(7) . ?
C00O C011 1.396(9) . ?
C00O C024 1.416(8) . ?
O00Q C01Z 1.405(7) . ?
O00R C037 1.433(6) . ?
O00R C03J 1.435(6) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C00T 1.517(8) . ?
C00S C028 1.516(8) . ?
C00T C00X 1.397(8) . ?
C00T C01Y 1.407(8) . ?
C00U C01M 1.396(10) . ?
C00U C03I 1.383(10) . ?
C00V C00Z 1.406(8) . ?
C00V C01R 1.523(8) . ?
C00V C02N 1.409(8) . ?
C00W C010 1.392(8) . ?
C00W C017 1.376(8) . ?
C00W C02H 1.519(8) . ?
C00X C02A 1.381(8) . ?
C00Y C018 1.394(8) . ?
C00Y C023 1.398(8) . ?
C00Z C02B 1.381(8) . ?
C010 C01E 1.529(7) . ?
C010 C01F 1.392(8) . ?
C011 C01B 1.523(8) . ?
C011 C01S 1.413(8) . ?
C012 H012 0.9500 . ?
C012 C02J 1.378(10) . ?
C012 C03F 1.389(10) . ?
C013 C017 1.410(8) . ?
C013 C01U 1.497(8) . ?
C013 C025 1.389(9) . ?
C014 H014 0.9500 . ?
C014 C02I 1.389(9) . ?
C014 C02M 1.369(10) . ?
C015 C027 1.391(10) . ?
C015 C03K 1.360(10) . ?
C016 H016 0.9500 . ?
C016 C01H 1.404(9) . ?
C016 C01P 1.395(9) . ?
C018 C01I 1.396(8) . ?
C018 C01R 1.526(8) . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C019 C01L 1.535(9) . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
C01A C01S 1.516(8) . ?
C01A C01Y 1.523(7) . ?
C01B H01C 0.9900 . ?
C01B H01D 0.9900 . ?
C01B C01K 1.515(7) . ?
C01C H01P 0.9800 . ?
C01C H01Q 0.9800 . ?
C01C H01R 0.9800 . ?
C01C C01J 1.514(8) . ?
C01D H01E 0.9500 . ?
C01D C01N 1.374(10) . ?
C01D C02O 1.408(9) . ?
C01E H01S 0.9900 . ?
C01E H01T 0.9900 . ?
C01E C01I 1.520(8) . ?
C01F C025 1.396(8) . ?
C01G C02I 1.384(9) . ?
C01G C02Q 1.393(9) . ?
C01H H01H 0.9500 . ?
C01H C029 1.362(10) . ?
C01I C036 1.401(8) . ?
C01J C02B 1.387(8) . ?
C01J C02L 1.391(9) . ?
C01K C01Z 1.393(8) . ?
C01K C028 1.423(8) . ?
C01L C023 1.403(9) . ?
C01L C036 1.369(8) . ?
C01M H01M 0.9500 . ?
C01M C022 1.384(10) . ?
C01N H01N 0.9500 . ?
C01N C02C 1.367(12) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.394(9) . ?
C01O C03B 1.394(9) . ?
C01Q C02A 1.412(8) . ?
C01Q C02E 1.401(8) . ?
C01Q C02X 1.496(9) . ?
C01R H01U 0.9900 . ?
C01R H01V 0.9900 . ?
C01S C02D 1.383(8) . ?
C01T C01W 1.503(8) . ?
C01T C01Z 1.389(8) . ?
C01T C02G 1.402(9) . ?
C01U H01W 0.9800 . ?
C01U H01X 0.9800 . ?
C01U H01Y 0.9800 . ?
C01V C028 1.402(8) . ?
C01V C02G 1.365(8) . ?
C01W H01F 0.9800 . ?
C01W H01G 0.9800 . ?
C01W H01I 0.9800 . ?
C01X C024 1.391(9) . ?
C01X C02D 1.393(9) . ?
C01X C02S 1.510(8) . ?
C01Y C02E 1.377(8) . ?
C020 H02N 0.9800 . ?
C020 H02O 0.9800 . ?
C020 H02P 0.9800 . ?
C020 C02B 1.520(8) . ?
C021 H02Q 0.9800 . ?
C021 H02R 0.9800 . ?
C021 H02S 0.9800 . ?
C021 C025 1.516(8) . ?
C022 H022 0.9500 . ?
C022 C026 1.387(12) . ?
C023 C02F 1.504(9) . ?
C024 C02Z 1.488(9) . ?
C026 H026 0.9500 . ?
C026 C03C 1.367(12) . ?
C027 H027 0.9500 . ?
C027 C02T 1.394(10) . ?
C029 H029 0.9500 . ?
C029 C03B 1.375(10) . ?
C02A C031 1.504(9) . ?
C02C H02C 0.9500 . ?
C02C C02Y 1.381(12) . ?
C02F H02T 0.9800 . ?
C02F H02U 0.9800 . ?
C02F H02V 0.9800 . ?
C02G C02P 1.510(8) . ?
C02H H02W 0.9900 . ?
C02H H02X 0.9900 . ?
C02H C02N 1.519(8) . ?
C02I H02Z 0.9500 . ?
C02J H02 0.9500 . ?
C02J C038 1.388(13) . ?
C02K H5 0.9500 . ?
C02K C02V 1.389(7) . ?
C02K C03L 1.391(9) . ?
C02L C02N 1.395(8) . ?
C02M H1 0.9500 . ?
C02M C02R 1.381(10) . ?
C02O C039 1.396(9) . ?
C02P H02A 0.9800 . ?
C02P H02B 0.9800 . ?
C02P H02D 0.9800 . ?
C02Q H2 0.9500 . ?
C02Q C02R 1.366(8) . ?
C02R H3 0.9500 . ?
C02S H02E 0.9800 . ?
C02S H02F 0.9800 . ?
C02S H02G 0.9800 . ?
C02T H4 0.9500 . ?
C02T C03H 1.367(12) . ?
C02U H6 0.9500 . ?
C02U C02W 1.399(9) . ?
C02U C03A 1.377(7) . ?
C02V C030 1.369(7) . ?
C02V C03M 1.486(7) . ?
C02W H7 0.9500 . ?
C02W C034 1.373(11) . ?
C02X H02H 0.9800 . ?
C02X H02I 0.9800 . ?
C02X H02J 0.9800 . ?
C02Y H02Y 0.9500 . ?
C02Y C039 1.375(10) . ?
C02Z H02K 0.9800 . ?
C02Z H02L 0.9800 . ?
C02Z H02M 0.9800 . ?
C030 H030 0.9500 . ?
C030 C032 1.371(10) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H032 0.9500 . ?
C032 C03D 1.358(12) . ?
C033 H033 0.9500 . ?
C033 C034 1.359(11) . ?
C033 C03N 1.372(9) . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C035 C03F 1.384(10) . ?
C035 C03G 1.371(10) . ?
C037 H037 1.0000 . ?
C037 C03A 1.495(7) . ?
C037 C03J 1.454(6) . ?
C038 H038 0.9500 . ?
C038 C03G 1.376(12) . ?
C039 H039 0.9500 . ?
C03A C03N 1.374(7) . ?
C03B H03D 0.9500 . ?
C03C H03E 0.9500 . ?
C03C C03I 1.404(10) . ?
C03D H03F 0.9500 . ?
C03D C03L 1.388(12) . ?
C03E H03J 0.9900 . ?
C03E H03L 0.9900 . ?
C03E C03M 1.458(6) . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03H C03O 1.363(13) . ?
C03I H03I 0.9500 . ?
C03J H03P 0.9900 . ?
C03J H03Q 0.9900 . ?
C03K H03K 0.9500 . ?
C03K C03O 1.412(11) . ?
C03L H03M 0.9500 . ?
C03M H03N 1.0000 . ?
C03N H03R 0.9500 . ?
C03O H03O 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
O00G P001 O00H 106.2(2) . . ?
O00G P001 C01P 99.4(3) . . ?
O00H P001 C01P 101.1(3) . . ?
O00L P001 O00G 113.7(3) . . ?
O00L P001 O00H 114.0(2) . . ?
O00L P001 C01P 120.4(3) . . ?
O008 P002 C03F 102.5(3) . . ?
O009 P002 O008 103.8(2) . . ?
O009 P002 C03F 103.6(3) . . ?
O00N P002 O008 115.2(2) . . ?
O00N P002 O009 113.7(2) . . ?
O00N P002 C03F 116.5(3) . . ?
O00E P003 O00M 104.5(2) . . ?
O00E P003 C02O 102.5(3) . . ?
O00M P003 C02O 104.4(3) . . ?
O00P P003 O00E 114.8(3) . . ?
O00P P003 O00M 113.9(2) . . ?
O00P P003 C02O 115.3(3) . . ?
O00A P004 C015 103.2(3) . . ?
O00B P004 O00A 114.2(2) . . ?
O00B P004 O00D 115.4(3) . . ?
O00B P004 C015 115.7(3) . . ?
O00D P004 O00A 104.5(2) . . ?
O00D P004 C015 102.3(3) . . ?
O00F P005 O00J 113.9(2) . . ?
O00F P005 O00Q 114.9(2) . . ?
O00F P005 C00U 116.1(3) . . ?
O00J P005 C00U 103.6(3) . . ?
O00Q P005 O00J 105.1(2) . . ?
O00Q P005 C00U 101.8(3) . . ?
O007 P006 C01G 99.0(2) . . ?
O00C P006 O007 105.5(2) . . ?
O00C P006 C01G 100.7(3) . . ?
O00I P006 O007 114.2(3) . . ?
O00I P006 O00C 115.2(2) . . ?
O00I P006 C01G 120.0(3) . . ?
C00Y O007 P006 125.7(3) . . ?
C01F O008 P002 120.7(3) . . ?
C036 O009 P002 121.2(3) . . ?
C02L O00A P004 121.9(4) . . ?
C00Z O00C P006 126.1(4) . . ?
C017 O00D P004 120.0(4) . . ?
C01V O00E P003 120.7(4) . . ?
C02D O00G P001 125.4(3) . . ?
C02E O00H P001 125.5(4) . . ?
C00O O00J P005 121.0(3) . . ?
C03E O00K C03M 60.6(3) . . ?
C00X O00M P003 123.3(4) . . ?
O00J C00O C024 116.2(6) . . ?
C011 C00O O00J 119.6(5) . . ?
C011 C00O C024 123.9(6) . . ?
C01Z O00Q P005 121.9(3) . . ?
C037 O00R C03J 60.9(3) . . ?
H00A C00S H00B 107.3 . . ?
C00T C00S H00A 108.1 . . ?
C00T C00S H00B 108.1 . . ?
C028 C00S H00A 108.1 . . ?
C028 C00S H00B 108.1 . . ?
C028 C00S C00T 116.7(4) . . ?
C00X C00T C00S 120.2(5) . . ?
C00X C00T C01Y 117.6(5) . . ?
C01Y C00T C00S 122.1(5) . . ?
C01M C00U P005 117.4(5) . . ?
C03I C00U P005 121.9(6) . . ?
C03I C00U C01M 120.3(6) . . ?
C00Z C00V C01R 119.1(5) . . ?
C00Z C00V C02N 118.3(5) . . ?
C02N C00V C01R 122.5(5) . . ?
C010 C00W C02H 124.3(5) . . ?
C017 C00W C010 117.2(5) . . ?
C017 C00W C02H 118.4(5) . . ?
C00T C00X O00M 118.9(5) . . ?
C02A C00X O00M 116.3(5) . . ?
C02A C00X C00T 124.5(5) . . ?
C018 C00Y O007 118.6(5) . . ?
C018 C00Y C023 124.9(6) . . ?
C023 C00Y O007 115.7(5) . . ?
C00V C00Z O00C 117.7(5) . . ?
C02B C00Z O00C 118.4(5) . . ?
C02B C00Z C00V 123.6(5) . . ?
C00W C010 C01E 122.7(5) . . ?
C01F C010 C00W 117.5(5) . . ?
C01F C010 C01E 119.7(5) . . ?
C00O C011 C01B 119.1(5) . . ?
C00O C011 C01S 117.5(5) . . ?
C01S C011 C01B 123.2(5) . . ?
C02J C012 H012 119.5 . . ?
C02J C012 C03F 121.1(7) . . ?
C03F C012 H012 119.5 . . ?
C017 C013 C01U 120.9(6) . . ?
C025 C013 C017 116.4(5) . . ?
C025 C013 C01U 122.7(6) . . ?
C02I C014 H014 119.9 . . ?
C02M C014 H014 119.9 . . ?
C02M C014 C02I 120.2(7) . . ?
C027 C015 P004 117.4(5) . . ?
C03K C015 P004 122.3(6) . . ?
C03K C015 C027 119.9(7) . . ?
C01H C016 H016 120.0 . . ?
C01P C016 H016 120.0 . . ?
C01P C016 C01H 120.0(7) . . ?
C00W C017 O00D 119.2(5) . . ?
C00W C017 C013 126.1(5) . . ?
C013 C017 O00D 114.5(5) . . ?
C00Y C018 C01I 117.5(5) . . ?
C00Y C018 C01R 118.9(5) . . ?
C01I C018 C01R 123.5(5) . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C01L C019 H01J 109.5 . . ?
C01L C019 H01K 109.5 . . ?
C01L C019 H01L 109.5 . . ?
H01A C01A H01B 107.5 . . ?
C01S C01A H01A 108.5 . . ?
C01S C01A H01B 108.5 . . ?
C01S C01A C01Y 115.0(4) . . ?
C01Y C01A H01A 108.5 . . ?
C01Y C01A H01B 108.5 . . ?
C011 C01B H01C 108.1 . . ?
C011 C01B H01D 108.1 . . ?
H01C C01B H01D 107.3 . . ?
C01K C01B C011 116.6(4) . . ?
C01K C01B H01C 108.1 . . ?
C01K C01B H01D 108.1 . . ?
H01P C01C H01Q 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C01J C01C H01P 109.5 . . ?
C01J C01C H01Q 109.5 . . ?
C01J C01C H01R 109.5 . . ?
C01N C01D H01E 120.2 . . ?
C01N C01D C02O 119.6(7) . . ?
C02O C01D H01E 120.2 . . ?
C010 C01E H01S 108.0 . . ?
C010 C01E H01T 108.0 . . ?
H01S C01E H01T 107.3 . . ?
C01I C01E C010 117.1(4) . . ?
C01I C01E H01S 108.0 . . ?
C01I C01E H01T 108.0 . . ?
C010 C01F O008 118.2(5) . . ?
C010 C01F C025 125.1(6) . . ?
C025 C01F O008 116.4(5) . . ?
C02I C01G P006 121.9(5) . . ?
C02I C01G C02Q 118.5(5) . . ?
C02Q C01G P006 119.5(5) . . ?
C016 C01H H01H 120.2 . . ?
C029 C01H C016 119.5(7) . . ?
C029 C01H H01H 120.2 . . ?
C018 C01I C01E 121.9(5) . . ?
C018 C01I C036 117.6(5) . . ?
C036 C01I C01E 120.0(5) . . ?
C02B C01J C01C 123.2(5) . . ?
C02B C01J C02L 118.0(5) . . ?
C02L C01J C01C 118.9(5) . . ?
C01Z C01K C01B 119.3(5) . . ?
C01Z C01K C028 117.1(5) . . ?
C028 C01K C01B 123.1(5) . . ?
C023 C01L C019 120.0(6) . . ?
C036 C01L C019 121.2(6) . . ?
C036 C01L C023 118.7(6) . . ?
C00U C01M H01M 120.0 . . ?
C022 C01M C00U 120.0(7) . . ?
C022 C01M H01M 120.0 . . ?
C01D C01N H01N 119.2 . . ?
C02C C01N C01D 121.5(7) . . ?
C02C C01N H01N 119.2 . . ?
C01P C01O H01O 120.4 . . ?
C03B C01O H01O 120.4 . . ?
C03B C01O C01P 119.3(6) . . ?
C016 C01P P001 119.1(5) . . ?
C01O C01P P001 121.1(5) . . ?
C01O C01P C016 119.6(6) . . ?
C02A C01Q C02X 122.7(5) . . ?
C02E C01Q C02A 116.2(5) . . ?
C02E C01Q C02X 121.0(5) . . ?
C00V C01R C018 115.4(4) . . ?
C00V C01R H01U 108.4 . . ?
C00V C01R H01V 108.4 . . ?
C018 C01R H01U 108.4 . . ?
C018 C01R H01V 108.4 . . ?
H01U C01R H01V 107.5 . . ?
C011 C01S C01A 122.5(5) . . ?
C02D C01S C011 117.9(6) . . ?
C02D C01S C01A 119.3(5) . . ?
C01Z C01T C01W 121.6(6) . . ?
C01Z C01T C02G 116.7(6) . . ?
C02G C01T C01W 121.7(5) . . ?
C013 C01U H01W 109.5 . . ?
C013 C01U H01X 109.5 . . ?
C013 C01U H01Y 109.5 . . ?
H01W C01U H01X 109.5 . . ?
H01W C01U H01Y 109.5 . . ?
H01X C01U H01Y 109.5 . . ?
C028 C01V O00E 117.2(5) . . ?
C02G C01V O00E 117.3(5) . . ?
C02G C01V C028 125.3(6) . . ?
C01T C01W H01F 109.5 . . ?
C01T C01W H01G 109.5 . . ?
C01T C01W H01I 109.5 . . ?
H01F C01W H01G 109.5 . . ?
H01F C01W H01I 109.5 . . ?
H01G C01W H01I 109.5 . . ?
C024 C01X C02D 118.1(6) . . ?
C024 C01X C02S 121.3(6) . . ?
C02D C01X C02S 120.5(6) . . ?
C00T C01Y C01A 122.5(5) . . ?
C02E C01Y C00T 117.4(5) . . ?
C02E C01Y C01A 119.9(5) . . ?
C01K C01Z O00Q 118.2(5) . . ?
C01T C01Z O00Q 116.2(5) . . ?
C01T C01Z C01K 125.5(6) . . ?
H02N C020 H02O 109.5 . . ?
H02N C020 H02P 109.5 . . ?
H02O C020 H02P 109.5 . . ?
C02B C020 H02N 109.5 . . ?
C02B C020 H02O 109.5 . . ?
C02B C020 H02P 109.5 . . ?
H02Q C021 H02R 109.5 . . ?
H02Q C021 H02S 109.5 . . ?
H02R C021 H02S 109.5 . . ?
C025 C021 H02Q 109.5 . . ?
C025 C021 H02R 109.5 . . ?
C025 C021 H02S 109.5 . . ?
C01M C022 H022 120.1 . . ?
C01M C022 C026 119.8(7) . . ?
C026 C022 H022 120.1 . . ?
C00Y C023 C01L 116.7(6) . . ?
C00Y C023 C02F 119.5(6) . . ?
C01L C023 C02F 123.8(6) . . ?
C00O C024 C02Z 118.5(6) . . ?
C01X C024 C00O 117.6(6) . . ?
C01X C024 C02Z 123.6(6) . . ?
C013 C025 C01F 117.7(6) . . ?
C013 C025 C021 121.7(5) . . ?
C01F C025 C021 120.6(6) . . ?
C022 C026 H026 119.9 . . ?
C03C C026 C022 120.2(7) . . ?
C03C C026 H026 119.9 . . ?
C015 C027 H027 120.0 . . ?
C015 C027 C02T 119.9(8) . . ?
C02T C027 H027 120.0 . . ?
C01K C028 C00S 122.9(5) . . ?
C01V C028 C00S 120.5(5) . . ?
C01V C028 C01K 116.5(5) . . ?
C01H C029 H029 119.5 . . ?
C01H C029 C03B 121.1(6) . . ?
C03B C029 H029 119.5 . . ?
C00X C02A C01Q 118.4(5) . . ?
C00X C02A C031 120.5(5) . . ?
C01Q C02A C031 120.9(5) . . ?
C00Z C02B C01J 118.5(5) . . ?
C00Z C02B C020 120.3(6) . . ?
C01J C02B C020 121.0(6) . . ?
C01N C02C H02C 120.4 . . ?
C01N C02C C02Y 119.1(7) . . ?
C02Y C02C H02C 120.4 . . ?
C01S C02D O00G 118.3(6) . . ?
C01S C02D C01X 124.8(6) . . ?
C01X C02D O00G 116.4(5) . . ?
C01Q C02E O00H 115.1(5) . . ?
C01Y C02E O00H 118.6(5) . . ?
C01Y C02E C01Q 125.7(5) . . ?
C023 C02F H02T 109.5 . . ?
C023 C02F H02U 109.5 . . ?
C023 C02F H02V 109.5 . . ?
H02T C02F H02U 109.5 . . ?
H02T C02F H02V 109.5 . . ?
H02U C02F H02V 109.5 . . ?
C01T C02G C02P 121.5(6) . . ?
C01V C02G C01T 118.8(5) . . ?
C01V C02G C02P 119.7(6) . . ?
C00W C02H H02W 108.4 . . ?
C00W C02H H02X 108.4 . . ?
C00W C02H C02N 115.7(4) . . ?
H02W C02H H02X 107.4 . . ?
C02N C02H H02W 108.4 . . ?
C02N C02H H02X 108.4 . . ?
C014 C02I H02Z 119.8 . . ?
C01G C02I C014 120.4(7) . . ?
C01G C02I H02Z 119.8 . . ?
C012 C02J H02 120.4 . . ?
C012 C02J C038 119.3(8) . . ?
C038 C02J H02 120.4 . . ?
C02V C02K H5 120.5 . . ?
C02V C02K C03L 119.1(6) . . ?
C03L C02K H5 120.5 . . ?
C01J C02L O00A 116.0(5) . . ?
C01J C02L C02N 124.9(5) . . ?
C02N C02L O00A 118.8(5) . . ?
C014 C02M H1 120.3 . . ?
C014 C02M C02R 119.5(6) . . ?
C02R C02M H1 120.3 . . ?
C00V C02N C02H 123.0(5) . . ?
C02L C02N C00V 116.5(5) . . ?
C02L C02N C02H 120.3(5) . . ?
C01D C02O P003 122.0(5) . . ?
C039 C02O P003 119.1(5) . . ?
C039 C02O C01D 118.7(6) . . ?
C02G C02P H02A 109.5 . . ?
C02G C02P H02B 109.5 . . ?
C02G C02P H02D 109.5 . . ?
H02A C02P H02B 109.5 . . ?
H02A C02P H02D 109.5 . . ?
H02B C02P H02D 109.5 . . ?
C01G C02Q H2 119.7 . . ?
C02R C02Q C01G 120.6(6) . . ?
C02R C02Q H2 119.7 . . ?
C02M C02R H3 119.7 . . ?
C02Q C02R C02M 120.6(7) . . ?
C02Q C02R H3 119.7 . . ?
C01X C02S H02E 109.5 . . ?
C01X C02S H02F 109.5 . . ?
C01X C02S H02G 109.5 . . ?
H02E C02S H02F 109.5 . . ?
H02E C02S H02G 109.5 . . ?
H02F C02S H02G 109.5 . . ?
C027 C02T H4 120.2 . . ?
C03H C02T C027 119.6(8) . . ?
C03H C02T H4 120.2 . . ?
C02W C02U H6 120.1 . . ?
C03A C02U H6 120.1 . . ?
C03A C02U C02W 119.8(6) . . ?
C02K C02V C03M 122.6(5) . . ?
C030 C02V C02K 119.7(5) . . ?
C030 C02V C03M 117.7(5) . . ?
C02U C02W H7 120.1 . . ?
C034 C02W C02U 119.8(7) . . ?
C034 C02W H7 120.1 . . ?
C01Q C02X H02H 109.5 . . ?
C01Q C02X H02I 109.5 . . ?
C01Q C02X H02J 109.5 . . ?
H02H C02X H02I 109.5 . . ?
H02H C02X H02J 109.5 . . ?
H02I C02X H02J 109.5 . . ?
C02C C02Y H02Y 119.4 . . ?
C039 C02Y C02C 121.2(8) . . ?
C039 C02Y H02Y 119.4 . . ?
C024 C02Z H02K 109.5 . . ?
C024 C02Z H02L 109.5 . . ?
C024 C02Z H02M 109.5 . . ?
H02K C02Z H02L 109.5 . . ?
H02K C02Z H02M 109.5 . . ?
H02L C02Z H02M 109.5 . . ?
C02V C030 H030 119.3 . . ?
C02V C030 C032 121.4(7) . . ?
C032 C030 H030 119.3 . . ?
C02A C031 H03A 109.5 . . ?
C02A C031 H03B 109.5 . . ?
C02A C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C030 C032 H032 120.3 . . ?
C03D C032 C030 119.4(8) . . ?
C03D C032 H032 120.3 . . ?
C034 C033 H033 119.8 . . ?
C034 C033 C03N 120.5(7) . . ?
C03N C033 H033 119.8 . . ?
C02W C034 H034 120.0 . . ?
C033 C034 C02W 119.9(7) . . ?
C033 C034 H034 120.0 . . ?
C03F C035 H035 119.3 . . ?
C03G C035 H035 119.3 . . ?
C03G C035 C03F 121.4(7) . . ?
C01I C036 O009 118.0(5) . . ?
C01L C036 O009 117.2(5) . . ?
C01L C036 C01I 124.6(6) . . ?
O00R C037 H037 114.9 . . ?
O00R C037 C03A 116.4(4) . . ?
O00R C037 C03J 59.6(3) . . ?
C03A C037 H037 114.9 . . ?
C03J C037 H037 114.9 . . ?
C03J C037 C03A 124.5(4) . . ?
C02J C038 H038 119.9 . . ?
C03G C038 C02J 120.2(8) . . ?
C03G C038 H038 119.9 . . ?
C02O C039 H039 120.1 . . ?
C02Y C039 C02O 119.8(7) . . ?
C02Y C039 H039 120.1 . . ?
C02U C03A C037 122.3(5) . . ?
C03N C03A C02U 119.0(5) . . ?
C03N C03A C037 118.6(5) . . ?
C01O C03B H03D 119.8 . . ?
C029 C03B C01O 120.5(7) . . ?
C029 C03B H03D 119.8 . . ?
C026 C03C H03E 119.5 . . ?
C026 C03C C03I 121.0(7) . . ?
C03I C03C H03E 119.5 . . ?
C032 C03D H03F 119.5 . . ?
C032 C03D C03L 120.9(8) . . ?
C03L C03D H03F 119.5 . . ?
O00K C03E H03J 117.8 . . ?
O00K C03E H03L 117.8 . . ?
O00K C03E C03M 60.1(3) . . ?
H03J C03E H03L 114.9 . . ?
C03M C03E H03J 117.8 . . ?
C03M C03E H03L 117.8 . . ?
C012 C03F P002 123.4(5) . . ?
C035 C03F P002 117.9(5) . . ?
C035 C03F C012 118.2(6) . . ?
C035 C03G C038 119.8(8) . . ?
C035 C03G H03G 120.1 . . ?
C038 C03G H03G 120.1 . . ?
C02T C03H H03H 119.5 . . ?
C03O C03H C02T 121.0(7) . . ?
C03O C03H H03H 119.5 . . ?
C00U C03I C03C 118.7(7) . . ?
C00U C03I H03I 120.7 . . ?
C03C C03I H03I 120.7 . . ?
O00R C03J C037 59.5(3) . . ?
O00R C03J H03P 117.8 . . ?
O00R C03J H03Q 117.8 . . ?
C037 C03J H03P 117.8 . . ?
C037 C03J H03Q 117.8 . . ?
H03P C03J H03Q 115.0 . . ?
C015 C03K H03K 120.1 . . ?
C015 C03K C03O 119.9(8) . . ?
C03O C03K H03K 120.1 . . ?
C02K C03L H03M 120.2 . . ?
C03D C03L C02K 119.5(7) . . ?
C03D C03L H03M 120.2 . . ?
O00K C03M C02V 115.5(3) . . ?
O00K C03M C03E 59.3(3) . . ?
O00K C03M H03N 115.1 . . ?
C02V C03M H03N 115.1 . . ?
C03E C03M C02V 124.7(4) . . ?
C03E C03M H03N 115.1 . . ?
C033 C03N C03A 120.9(6) . . ?
C033 C03N H03R 119.5 . . ?
C03A C03N H03R 119.5 . . ?
C03H C03O C03K 119.6(8) . . ?
C03H C03O H03O 120.2 . . ?
C03K C03O H03O 120.2 . . ?

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 O00G C02D C01S -82.6(6) . . . . ?
P001 O00G C02D C01X 105.4(5) . . . . ?
P001 O00H C02E C01Q -106.7(5) . . . . ?
P001 O00H C02E C01Y 81.8(6) . . . . ?
P002 O008 C01F C010 80.2(6) . . . . ?
P002 O008 C01F C025 -105.7(5) . . . . ?
P002 O009 C036 C01I -78.0(6) . . . . ?
P002 O009 C036 C01L 106.9(5) . . . . ?
P003 O00E C01V C028 82.6(6) . . . . ?
P003 O00E C01V C02G -102.6(5) . . . . ?
P003 O00M C00X C00T -79.0(6) . . . . ?
P003 O00M C00X C02A 106.3(5) . . . . ?
P003 C02O C039 C02Y 174.6(6) . . . . ?
P004 O00A C02L C01J -107.7(5) . . . . ?
P004 O00A C02L C02N 78.8(6) . . . . ?
P004 O00D C017 C00W -82.1(6) . . . . ?
P004 O00D C017 C013 102.3(5) . . . . ?
P004 C015 C027 C02T -176.2(6) . . . . ?
P004 C015 C03K C03O 175.8(7) . . . . ?
P005 O00J C00O C011 76.6(6) . . . . ?
P005 O00J C00O C024 -109.0(5) . . . . ?
P005 O00Q C01Z C01K -77.2(6) . . . . ?
P005 O00Q C01Z C01T 106.4(5) . . . . ?
P005 C00U C01M C022 -173.1(5) . . . . ?
P005 C00U C03I C03C 172.0(5) . . . . ?
P006 O007 C00Y C018 82.9(6) . . . . ?
P006 O007 C00Y C023 -106.8(5) . . . . ?
P006 O00C C00Z C00V -83.2(6) . . . . ?
P006 O00C C00Z C02B 102.7(6) . . . . ?
P006 C01G C02I C014 -173.7(5) . . . . ?
P006 C01G C02Q C02R 174.1(5) . . . . ?
O007 P006 O00C C00Z 84.7(4) . . . . ?
O007 P006 C01G C02I 137.9(5) . . . . ?
O007 P006 C01G C02Q -39.0(5) . . . . ?
O007 C00Y C018 C01I 170.8(4) . . . . ?
O007 C00Y C018 C01R -5.6(8) . . . . ?
O007 C00Y C023 C01L -168.5(5) . . . . ?
O007 C00Y C023 C02F 8.5(8) . . . . ?
O008 P002 O009 C036 95.2(5) . . . . ?
O008 P002 C03F C012 -11.2(6) . . . . ?
O008 P002 C03F C035 176.8(4) . . . . ?
O008 C01F C025 C013 -175.5(4) . . . . ?
O008 C01F C025 C021 1.7(8) . . . . ?
O009 P002 O008 C01F -95.3(4) . . . . ?
O009 P002 C03F C012 -118.9(5) . . . . ?
O009 P002 C03F C035 69.1(5) . . . . ?
O00A P004 O00D C017 93.5(4) . . . . ?
O00A P004 C015 C027 -71.8(6) . . . . ?
O00A P004 C015 C03K 114.8(6) . . . . ?
O00A C02L C02N C00V 172.5(5) . . . . ?
O00A C02L C02N C02H -2.6(8) . . . . ?
O00B P004 O00A C02L 36.3(5) . . . . ?
O00B P004 O00D C017 -32.7(5) . . . . ?
O00B P004 C015 C027 53.6(7) . . . . ?
O00B P004 C015 C03K -119.7(6) . . . . ?
O00C P006 O007 C00Y -83.9(5) . . . . ?
O00C P006 C01G C02I 30.2(5) . . . . ?
O00C P006 C01G C02Q -146.8(5) . . . . ?
O00C C00Z C02B C01J 170.2(5) . . . . ?
O00C C00Z C02B C020 -5.1(8) . . . . ?
O00D P004 O00A C02L -90.7(4) . . . . ?
O00D P004 C015 C027 179.9(6) . . . . ?
O00D P004 C015 C03K 6.6(6) . . . . ?
O00E P003 O00M C00X 90.3(4) . . . . ?
O00E P003 C02O C01D -6.1(6) . . . . ?
O00E P003 C02O C039 178.9(6) . . . . ?
O00E C01V C028 C00S -1.3(8) . . . . ?
O00E C01V C028 C01K 175.8(4) . . . . ?
O00E C01V C02G C01T -175.3(5) . . . . ?
O00E C01V C02G C02P 2.4(8) . . . . ?
O00F P005 O00J C00O 33.9(5) . . . . ?
O00F P005 O00Q C01Z -31.3(5) . . . . ?
O00F P005 C00U C01M 57.3(6) . . . . ?
O00F P005 C00U C03I -116.5(6) . . . . ?
O00G P001 O00H C02E -82.3(4) . . . . ?
O00G P001 C01P C016 39.3(5) . . . . ?
O00G P001 C01P C01O -135.8(5) . . . . ?
O00H P001 O00G C02D 84.2(5) . . . . ?
O00H P001 C01P C016 148.0(5) . . . . ?
O00H P001 C01P C01O -27.1(6) . . . . ?
O00I P006 O007 C00Y 43.5(5) . . . . ?
O00I P006 O00C C00Z -42.1(5) . . . . ?
O00I P006 C01G C02I -97.3(5) . . . . ?
O00I P006 C01G C02Q 85.7(5) . . . . ?
O00J P005 O00Q C01Z 94.6(4) . . . . ?
O00J P005 C00U C01M -68.3(5) . . . . ?
O00J P005 C00U C03I 117.9(5) . . . . ?
O00J C00O C011 C01B 0.8(7) . . . . ?
O00J C00O C011 C01S 175.5(5) . . . . ?
O00J C00O C024 C01X -177.3(4) . . . . ?
O00J C00O C024 C02Z -2.5(8) . . . . ?
O00K C03E C03M C02V -101.4(5) . . . . ?
O00L P001 O00G C02D -41.9(5) . . . . ?
O00L P001 O00H C02E 43.6(5) . . . . ?
O00L P001 C01P C016 -85.5(5) . . . . ?
O00L P001 C01P C01O 99.4(5) . . . . ?
O00M P003 O00E C01V -93.7(4) . . . . ?
O00M P003 C02O C01D -114.9(6) . . . . ?
O00M P003 C02O C039 70.1(6) . . . . ?
O00M C00X C02A C01Q 171.7(5) . . . . ?
O00M C00X C02A C031 -4.3(8) . . . . ?
O00N P002 O008 C01F 29.6(5) . . . . ?
O00N P002 O009 C036 -30.6(5) . . . . ?
O00N P002 C03F C012 115.4(5) . . . . ?
O00N P002 C03F C035 -56.6(6) . . . . ?
C00O C011 C01B C01K -91.4(6) . . . . ?
C00O C011 C01S C01A -174.6(5) . . . . ?
C00O C011 C01S C02D -0.4(8) . . . . ?
O00P P003 O00E C01V 31.9(5) . . . . ?
O00P P003 O00M C00X -35.9(5) . . . . ?
O00P P003 C02O C01D 119.4(6) . . . . ?
O00P P003 C02O C039 -55.7(7) . . . . ?
O00Q P005 O00J C00O -92.7(5) . . . . ?
O00Q P005 C00U C01M -177.2(5) . . . . ?
O00Q P005 C00U C03I 9.0(6) . . . . ?
O00R C037 C03A C02U -49.7(6) . . . . ?
O00R C037 C03A C03N 127.3(5) . . . . ?
C00S C00T C00X O00M 3.2(8) . . . . ?
C00S C00T C00X C02A 177.4(5) . . . . ?
C00S C00T C01Y C01A 0.4(8) . . . . ?
C00S C00T C01Y C02E -175.2(5) . . . . ?
C00T C00S C028 C01K 92.9(7) . . . . ?
C00T C00S C028 C01V -90.2(6) . . . . ?
C00T C00X C02A C01Q -2.7(9) . . . . ?
C00T C00X C02A C031 -178.7(5) . . . . ?
C00T C01Y C02E O00H 168.8(5) . . . . ?
C00T C01Y C02E C01Q -1.7(9) . . . . ?
C00U P005 O00J C00O 160.9(5) . . . . ?
C00U P005 O00Q C01Z -157.6(4) . . . . ?
C00U C01M C022 C026 0.6(10) . . . . ?
C00V C00Z C02B C01J -3.6(9) . . . . ?
C00V C00Z C02B C020 -178.8(6) . . . . ?
C00W C010 C01E C01I 94.1(7) . . . . ?
C00W C010 C01F O008 175.7(5) . . . . ?
C00W C010 C01F C025 2.2(8) . . . . ?
C00W C02H C02N C00V 95.9(6) . . . . ?
C00W C02H C02N C02L -89.3(7) . . . . ?
C00X C00T C01Y C01A 176.8(5) . . . . ?
C00X C00T C01Y C02E 1.3(8) . . . . ?
C00Y C018 C01I C01E -174.5(5) . . . . ?
C00Y C018 C01I C036 -2.0(8) . . . . ?
C00Y C018 C01R C00V -89.2(6) . . . . ?
C00Z C00V C01R C018 89.1(7) . . . . ?
C00Z C00V C02N C02H 174.0(5) . . . . ?
C00Z C00V C02N C02L -1.0(8) . . . . ?
C010 C00W C017 O00D -174.2(4) . . . . ?
C010 C00W C017 C013 0.8(8) . . . . ?
C010 C00W C02H C02N -93.6(6) . . . . ?
C010 C01E C01I C018 -96.2(7) . . . . ?
C010 C01E C01I C036 91.5(6) . . . . ?
C010 C01F C025 C013 -1.9(9) . . . . ?
C010 C01F C025 C021 175.4(5) . . . . ?
C011 C00O C024 C01X -3.1(9) . . . . ?
C011 C00O C024 C02Z 171.6(5) . . . . ?
C011 C01B C01K C01Z 92.6(6) . . . . ?
C011 C01B C01K C028 -95.4(7) . . . . ?
C011 C01S C02D O00G -170.2(4) . . . . ?
C011 C01S C02D C01X 1.0(8) . . . . ?
C012 C02J C038 C03G -1.6(11) . . . . ?
C014 C02M C02R C02Q 2.8(9) . . . . ?
C015 P004 O00A C02L 162.7(4) . . . . ?
C015 P004 O00D C017 -159.2(4) . . . . ?
C015 C027 C02T C03H 1.6(12) . . . . ?
C015 C03K C03O C03H -1.4(13) . . . . ?
C016 C01H C029 C03B -0.6(10) . . . . ?
C017 C00W C010 C01E 175.5(5) . . . . ?
C017 C00W C010 C01F -1.6(7) . . . . ?
C017 C00W C02H C02N 91.5(6) . . . . ?
C017 C013 C025 C01F 0.9(8) . . . . ?
C017 C013 C025 C021 -176.3(5) . . . . ?
C018 C00Y C023 C01L 1.1(8) . . . . ?
C018 C00Y C023 C02F 178.1(6) . . . . ?
C018 C01I C036 O009 -174.7(5) . . . . ?
C018 C01I C036 C01L 0.0(8) . . . . ?
C019 C01L C023 C00Y 173.3(5) . . . . ?
C019 C01L C023 C02F -3.6(9) . . . . ?
C019 C01L C036 O009 1.1(8) . . . . ?
C019 C01L C036 C01I -173.6(5) . . . . ?
C01A C01S C02D O00G 4.2(7) . . . . ?
C01A C01S C02D C01X 175.4(5) . . . . ?
C01A C01Y C02E O00H -6.8(8) . . . . ?
C01A C01Y C02E C01Q -177.3(5) . . . . ?
C01B C011 C01S C01A -0.1(8) . . . . ?
C01B C011 C01S C02D 174.0(5) . . . . ?
C01B C01K C01Z O00Q -2.7(7) . . . . ?
C01B C01K C01Z C01T 173.3(5) . . . . ?
C01B C01K C028 C00S 3.5(8) . . . . ?
C01B C01K C028 C01V -173.5(5) . . . . ?
C01C C01J C02B C00Z -178.2(6) . . . . ?
C01C C01J C02B C020 -3.0(9) . . . . ?
C01C C01J C02L O00A 7.0(8) . . . . ?
C01C C01J C02L C02N -179.9(6) . . . . ?
C01D C01N C02C C02Y -1.1(12) . . . . ?
C01D C02O C039 C02Y -0.6(11) . . . . ?
C01E C010 C01F O008 -1.5(7) . . . . ?
C01E C010 C01F C025 -175.0(5) . . . . ?
C01E C01I C036 O009 -2.1(7) . . . . ?
C01E C01I C036 C01L 172.6(5) . . . . ?
C01F C010 C01E C01I -88.8(6) . . . . ?
C01G P006 O007 C00Y 172.3(5) . . . . ?
C01G P006 O00C C00Z -172.8(4) . . . . ?
C01G C02Q C02R C02M -0.1(9) . . . . ?
C01H C016 C01P P001 -172.4(5) . . . . ?
C01H C016 C01P C01O 2.8(9) . . . . ?
C01H C029 C03B C01O 1.8(10) . . . . ?
C01I C018 C01R C00V 94.6(7) . . . . ?
C01J C02L C02N C00V -0.4(9) . . . . ?
C01J C02L C02N C02H -175.5(5) . . . . ?
C01M C00U C03I C03C -1.6(10) . . . . ?
C01M C022 C026 C03C -1.1(11) . . . . ?
C01N C01D C02O P003 -173.7(6) . . . . ?
C01N C01D C02O C039 1.4(11) . . . . ?
C01N C02C C02Y C039 1.9(13) . . . . ?
C01P P001 O00G C02D -171.2(5) . . . . ?
C01P P001 O00H C02E 174.3(4) . . . . ?
C01P C016 C01H C029 -1.6(9) . . . . ?
C01P C01O C03B C029 -0.6(10) . . . . ?
C01R C00V C00Z O00C 5.3(8) . . . . ?
C01R C00V C00Z C02B 179.1(5) . . . . ?
C01R C00V C02N C02H -1.9(8) . . . . ?
C01R C00V C02N C02L -176.9(5) . . . . ?
C01R C018 C01I C01E 1.8(8) . . . . ?
C01R C018 C01I C036 174.3(5) . . . . ?
C01S C011 C01B C01K 94.2(7) . . . . ?
C01S C01A C01Y C00T 96.7(6) . . . . ?
C01S C01A C01Y C02E -87.8(7) . . . . ?
C01U C013 C017 O00D -2.7(8) . . . . ?
C01U C013 C017 C00W -177.9(5) . . . . ?
C01U C013 C025 C01F 178.3(5) . . . . ?
C01U C013 C025 C021 1.1(9) . . . . ?
C01W C01T C01Z O00Q -2.3(8) . . . . ?
C01W C01T C01Z C01K -178.3(5) . . . . ?
C01W C01T C02G C01V 178.4(5) . . . . ?
C01W C01T C02G C02P 0.8(8) . . . . ?
C01Y C00T C00X O00M -173.3(5) . . . . ?
C01Y C00T C00X C02A 0.9(9) . . . . ?
C01Y C01A C01S C011 -95.9(6) . . . . ?
C01Y C01A C01S C02D 90.0(6) . . . . ?
C01Z C01K C028 C00S 175.7(5) . . . . ?
C01Z C01K C028 C01V -1.4(7) . . . . ?
C01Z C01T C02G C01V 0.3(8) . . . . ?
C01Z C01T C02G C02P -177.3(5) . . . . ?
C022 C026 C03C C03I 0.3(11) . . . . ?
C023 C00Y C018 C01I 1.5(8) . . . . ?
C023 C00Y C018 C01R -174.9(5) . . . . ?
C023 C01L C036 O009 177.5(4) . . . . ?
C023 C01L C036 C01I 2.7(9) . . . . ?
C024 C00O C011 C01B -173.1(5) . . . . ?
C024 C00O C011 C01S 1.5(8) . . . . ?
C024 C01X C02D O00G 168.7(5) . . . . ?
C024 C01X C02D C01S -2.6(9) . . . . ?
C025 C013 C017 O00D 174.7(5) . . . . ?
C025 C013 C017 C00W -0.5(8) . . . . ?
C026 C03C C03I C00U 1.1(11) . . . . ?
C027 C015 C03K C03O 2.6(12) . . . . ?
C027 C02T C03H C03O -0.3(13) . . . . ?
C028 C00S C00T C00X 87.0(7) . . . . ?
C028 C00S C00T C01Y -96.7(6) . . . . ?
C028 C01K C01Z O00Q -175.2(5) . . . . ?
C028 C01K C01Z C01T 0.8(8) . . . . ?
C028 C01V C02G C01T -1.0(8) . . . . ?
C028 C01V C02G C02P 176.6(5) . . . . ?
C02A C01Q C02E O00H -170.9(5) . . . . ?
C02A C01Q C02E C01Y -0.1(9) . . . . ?
C02B C01J C02L O00A -173.2(5) . . . . ?
C02B C01J C02L C02N -0.2(9) . . . . ?
C02C C02Y C039 C02O -1.0(13) . . . . ?
C02D C01X C024 C00O 3.5(8) . . . . ?
C02D C01X C024 C02Z -171.0(5) . . . . ?
C02E C01Q C02A C00X 2.2(8) . . . . ?
C02E C01Q C02A C031 178.2(6) . . . . ?
C02G C01T C01Z O00Q 175.8(4) . . . . ?
C02G C01T C01Z C01K -0.3(9) . . . . ?
C02G C01V C028 C00S -175.6(5) . . . . ?
C02G C01V C028 C01K 1.6(8) . . . . ?
C02H C00W C010 C01E 0.6(8) . . . . ?
C02H C00W C010 C01F -176.5(5) . . . . ?
C02H C00W C017 O00D 1.0(7) . . . . ?
C02H C00W C017 C013 176.0(5) . . . . ?
C02I C014 C02M C02R -2.5(9) . . . . ?
C02I C01G C02Q C02R -3.0(9) . . . . ?
C02J C012 C03F P002 -173.0(6) . . . . ?
C02J C012 C03F C035 -1.1(10) . . . . ?
C02J C038 C03G C035 0.2(11) . . . . ?
C02K C02V C030 C032 0.9(10) . . . . ?
C02K C02V C03M O00K -51.2(6) . . . . ?
C02K C02V C03M C03E 17.8(7) . . . . ?
C02L C01J C02B C00Z 2.0(8) . . . . ?
C02L C01J C02B C020 177.3(6) . . . . ?
C02M C014 C02I C01G -0.5(9) . . . . ?
C02N C00V C00Z O00C -170.8(5) . . . . ?
C02N C00V C00Z C02B 3.0(9) . . . . ?
C02N C00V C01R C018 -95.0(6) . . . . ?
C02O P003 O00E C01V 157.6(4) . . . . ?
C02O P003 O00M C00X -162.5(4) . . . . ?
C02O C01D C01N C02C -0.5(12) . . . . ?
C02Q C01G C02I C014 3.2(9) . . . . ?
C02S C01X C024 C00O -179.7(5) . . . . ?
C02S C01X C024 C02Z 5.9(9) . . . . ?
C02S C01X C02D O00G -8.1(8) . . . . ?
C02S C01X C02D C01S -179.5(5) . . . . ?
C02T C03H C03O C03K 0.2(14) . . . . ?
C02U C02W C034 C033 0.2(12) . . . . ?
C02U C03A C03N C033 -0.6(9) . . . . ?
C02V C02K C03L C03D -0.5(10) . . . . ?
C02V C030 C032 C03D -1.3(12) . . . . ?
C02W C02U C03A C037 177.4(6) . . . . ?
C02W C02U C03A C03N 0.4(9) . . . . ?
C02X C01Q C02A C00X -177.5(6) . . . . ?
C02X C01Q C02A C031 -1.6(9) . . . . ?
C02X C01Q C02E O00H 8.8(8) . . . . ?
C02X C01Q C02E C01Y 179.6(6) . . . . ?
C030 C02V C03M O00K 126.2(5) . . . . ?
C030 C02V C03M C03E -164.8(5) . . . . ?
C030 C032 C03D C03L 0.9(13) . . . . ?
C032 C03D C03L C02K 0.0(13) . . . . ?
C034 C033 C03N C03A 0.6(12) . . . . ?
C036 C01L C023 C00Y -3.1(8) . . . . ?
C036 C01L C023 C02F -180.0(6) . . . . ?
C037 C03A C03N C033 -177.7(6) . . . . ?
C03A C02U C02W C034 -0.2(10) . . . . ?
C03A C037 C03J O00R -102.8(5) . . . . ?
C03B C01O C01P P001 173.4(5) . . . . ?
C03B C01O C01P C016 -1.7(9) . . . . ?
C03E O00K C03M C02V 116.7(5) . . . . ?
C03F P002 O008 C01F 157.1(4) . . . . ?
C03F P002 O009 C036 -158.0(5) . . . . ?
C03F C012 C02J C038 2.1(11) . . . . ?
C03F C035 C03G C038 0.9(10) . . . . ?
C03G C035 C03F P002 172.0(5) . . . . ?
C03G C035 C03F C012 -0.4(9) . . . . ?
C03I C00U C01M C022 0.8(10) . . . . ?
C03J O00R C037 C03A 116.3(5) . . . . ?
C03J C037 C03A C02U 20.2(7) . . . . ?
C03J C037 C03A C03N -162.8(5) . . . . ?
C03K C015 C027 C02T -2.7(12) . . . . ?
C03L C02K C02V C030 0.0(9) . . . . ?
C03L C02K C02V C03M 177.3(5) . . . . ?
C03M C02V C030 C032 -176.6(6) . . . . ?
C03N C033 C034 C02W -0.4(13) . . . . ?

_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_cu_20220603_xw_jjm311_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2251926'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C7 H8'
_chemical_formula_sum            'C52 H47 O9 P3'
_chemical_formula_weight         908.80
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1991(3)
_cell_length_b                   10.1623(2)
_cell_length_c                   28.6677(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.6240(10)
_cell_angle_gamma                90
_cell_volume                     4719.00(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      5.35
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1146 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.8880.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            169107
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.278
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_source_current           1.1
_diffrn_source_power             0.055
_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                8270
_reflns_number_total             8638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8638
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.026
_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)+(0.0678P)²+3.4549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C4
 1.4 with sigma of 0.01
 C4-C11
 1.4 with sigma of 0.01
 C8-C6
 1.4 with sigma of 0.01
 C7A-C3 \\sim C7B-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C4 \\sim C11 \\sim C10 \\sim C9 \\sim C8: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
4. Others
 Sof(H1B)=Sof(H2B)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(H1A)=Sof(H2A)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=
 Sof(H7BC)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00L(H00C,H00D), C00R(H00E,H00F)
5.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C011(H011), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01G), C01C(H01H), C01E(H01L), C01G(H01P),
 C01H(H01Q), C01J(H01U), C01L(H01Y), C1(H1B), C1(H1A), C2(H2B), C2(H2A), C4(H4),
  C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
5.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01D(H01I,H01J,H01K), C01F(H01M,
 H01N,H01O), C01I(H01R,H01S,H01T), C01K(H01V,H01W,H01X), C7B(H7BA,H7BB,H7BC),
 C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.75440(3) 0.60506(5) 0.75550(2) 0.02613(12) Uani 1 1 d . . . . .
P002 P 0.30031(3) 0.68142(5) 0.69148(2) 0.02762(12) Uani 1 1 d . . . . .
P003 P 0.59679(3) 0.76709(5) 0.50746(2) 0.02880(12) Uani 1 1 d . . . . .
O004 O 0.77987(7) 0.55959(13) 0.70486(4) 0.0290(3) Uani 1 1 d . . . . .
O005 O 0.67465(7) 0.52094(13) 0.76764(4) 0.0284(3) Uani 1 1 d . . . . .
O006 O 0.67034(8) 0.68244(14) 0.52866(4) 0.0334(3) Uani 1 1 d . . . . .
O007 O 0.34664(7) 0.58019(13) 0.72480(4) 0.0306(3) Uani 1 1 d . . . . .
O008 O 0.52270(7) 0.66436(12) 0.50273(4) 0.0290(3) Uani 1 1 d . . . . .
O009 O 0.29515(7) 0.60665(13) 0.64268(4) 0.0301(3) Uani 1 1 d . . . . .
O00A O 0.74300(8) 0.74648(13) 0.76145(5) 0.0364(3) Uani 1 1 d . . . . .
O00B O 0.33738(8) 0.81224(14) 0.68913(5) 0.0369(3) Uani 1 1 d . . . . .
O00C O 0.57496(9) 0.88564(14) 0.53334(4) 0.0376(3) Uani 1 1 d . . . . .
C00D C 0.48260(10) 0.52053(17) 0.69862(6) 0.0252(3) Uani 1 1 d . . . . .
C00E C 0.56694(10) 0.50579(17) 0.70988(6) 0.0250(3) Uani 1 1 d . . . . .
C00F C 0.43114(10) 0.55793(17) 0.61370(6) 0.0256(3) Uani 1 1 d . . . . .
C00G C 0.64357(10) 0.57183(17) 0.60134(6) 0.0254(3) Uani 1 1 d . . . . .
C00H C 0.82942(10) 0.52971(18) 0.79237(6) 0.0267(4) Uani 1 1 d . . . . .
C00I C 0.62880(10) 0.44121(17) 0.67768(6) 0.0258(3) Uani 1 1 d . . . . .
H00A H 0.5999 0.3756 0.6579 0.031 Uiso 1 1 calc R U . . .
H00B H 0.6708 0.3941 0.6967 0.031 Uiso 1 1 calc R U . . .
C00J C 0.59378(10) 0.55162(18) 0.75328(6) 0.0269(4) Uani 1 1 d . . . . .
C00K C 0.48925(10) 0.57354(17) 0.57794(6) 0.0255(3) Uani 1 1 d . . . . .
C00L C 0.44358(10) 0.46383(17) 0.65456(6) 0.0269(4) Uani 1 1 d . . . . .
H00C H 0.3891 0.4268 0.6628 0.032 Uiso 1 1 calc R U . . .
H00D H 0.4784 0.3899 0.6439 0.032 Uiso 1 1 calc R U . . .
C00M C 0.68822(11) 0.66533(19) 0.57662(6) 0.0288(4) Uani 1 1 d . . . . .
C00N C 0.67150(10) 0.54093(17) 0.64668(6) 0.0249(3) Uani 1 1 d . . . . .
C00O C 0.43300(10) 0.58046(18) 0.73182(6) 0.0274(4) Uani 1 1 d . . . . .
C00P C 0.74247(10) 0.60524(18) 0.66307(6) 0.0265(4) Uani 1 1 d . . . . .
C00Q C 0.54433(11) 0.61521(19) 0.78556(6) 0.0308(4) Uani 1 1 d . . . . .
C00R C 0.57172(10) 0.50127(17) 0.57760(6) 0.0261(3) Uani 1 1 d . . . . .
H00E H 0.5643 0.4149 0.5930 0.031 Uiso 1 1 calc R U . . .
H00F H 0.5867 0.4841 0.5448 0.031 Uiso 1 1 calc R U . . .
C00S C 0.78381(11) 0.70352(19) 0.63899(6) 0.0296(4) Uani 1 1 d . . . . .
C00T C 0.19721(11) 0.67169(18) 0.71179(6) 0.0292(4) Uani 1 1 d . . . . .
C00U C 0.46729(11) 0.65348(18) 0.54034(6) 0.0268(4) Uani 1 1 d . . . . .
C00V C 0.63046(11) 0.7914(2) 0.44916(6) 0.0314(4) Uani 1 1 d . . . . .
C00W C 0.39272(11) 0.72028(18) 0.53556(6) 0.0297(4) Uani 1 1 d . . . . .
C00X C 0.88059(11) 0.42849(18) 0.77825(6) 0.0296(4) Uani 1 1 d . . . . .
H00X H 0.8797 0.4000 0.7467 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.35682(10) 0.62622(18) 0.60888(6) 0.0281(4) Uani 1 1 d . . . . .
C00Z C 0.46065(11) 0.63131(19) 0.77422(6) 0.0309(4) Uani 1 1 d . . . . .
C010 C 0.33574(11) 0.70704(19) 0.57169(6) 0.0310(4) Uani 1 1 d . . . . .
C011 C 0.93416(12) 0.4089(2) 0.85625(7) 0.0370(4) Uani 1 1 d . . . . .
H011 H 0.9694 0.3662 0.8782 0.044 Uiso 1 1 calc R U . . .
C012 C 0.75525(11) 0.73528(19) 0.59415(6) 0.0317(4) Uani 1 1 d . . . . .
C013 C 0.37444(13) 0.8025(2) 0.49294(7) 0.0376(4) Uani 1 1 d . . . . .
H01A H 0.3759 0.8959 0.5014 0.056 Uiso 1 1 calc R U . . .
H01B H 0.3196 0.7800 0.4806 0.056 Uiso 1 1 calc R U . . .
H01C H 0.4160 0.7849 0.4691 0.056 Uiso 1 1 calc R U . . .
C014 C 0.93327(11) 0.36861(19) 0.81050(7) 0.0341(4) Uani 1 1 d . . . . .
H014 H 0.9688 0.2996 0.8008 0.041 Uiso 1 1 calc R U . . .
C015 C 0.16802(11) 0.5612(2) 0.73460(7) 0.0372(4) Uani 1 1 d . . . . .
H015 H 0.2032 0.4876 0.7395 0.045 Uiso 1 1 calc R U . . .
C016 C 0.59784(13) 0.8985(2) 0.42479(7) 0.0407(5) Uani 1 1 d . . . . .
H016 H 0.5563 0.9518 0.4384 0.049 Uiso 1 1 calc R U . . .
C017 C 0.83193(12) 0.5723(2) 0.83867(7) 0.0370(4) Uani 1 1 d . . . . .
H017 H 0.7979 0.6433 0.8483 0.044 Uiso 1 1 calc R U . . .
C018 C 0.69072(13) 0.7137(2) 0.42908(7) 0.0392(4) Uani 1 1 d . . . . .
H018 H 0.7125 0.6402 0.4456 0.047 Uiso 1 1 calc R U . . .
C019 C 0.14540(12) 0.7791(2) 0.70452(8) 0.0391(4) Uani 1 1 d . . . . .
H019 H 0.1653 0.8552 0.6890 0.047 Uiso 1 1 calc R U . . .
C01A C 0.85836(12) 0.7697(2) 0.66033(7) 0.0387(4) Uani 1 1 d . . . . .
H01D H 0.8414 0.8511 0.6758 0.058 Uiso 1 1 calc R U . . .
H01E H 0.8980 0.7905 0.6358 0.058 Uiso 1 1 calc R U . . .
H01F H 0.8842 0.7107 0.6832 0.058 Uiso 1 1 calc R U . . .
C01B C 0.88399(14) 0.5113(2) 0.87053(7) 0.0430(5) Uani 1 1 d . . . . .
H01G H 0.8853 0.5396 0.9021 0.052 Uiso 1 1 calc R U . . .
C01C C 0.71921(13) 0.7436(3) 0.38475(7) 0.0460(5) Uani 1 1 d . . . . .
H01H H 0.7606 0.6907 0.3709 0.055 Uiso 1 1 calc R U . . .
C01D C 0.40132(12) 0.6965(2) 0.80715(7) 0.0432(5) Uani 1 1 d . . . . .
H01I H 0.4282 0.7723 0.8220 0.065 Uiso 1 1 calc R U . . .
H01J H 0.3848 0.6334 0.8312 0.065 Uiso 1 1 calc R U . . .
H01K H 0.3524 0.7260 0.7897 0.065 Uiso 1 1 calc R U . . .
C01E C 0.03640(12) 0.6652(2) 0.74304(8) 0.0447(5) Uani 1 1 d . . . . .
H01L H -0.0187 0.6633 0.7541 0.054 Uiso 1 1 calc R U . . .
C01F C 0.25392(12) 0.7786(2) 0.57059(8) 0.0428(5) Uani 1 1 d . . . . .
H01M H 0.2637 0.8737 0.5696 0.064 Uiso 1 1 calc R U . . .
H01N H 0.2227 0.7565 0.5986 0.064 Uiso 1 1 calc R U . . .
H01O H 0.2224 0.7518 0.5428 0.064 Uiso 1 1 calc R U . . .
C01G C 0.06443(12) 0.7746(2) 0.71999(8) 0.0443(5) Uani 1 1 d . . . . .
H01P H 0.0285 0.8471 0.7146 0.053 Uiso 1 1 calc R U . . .
C01H C 0.08707(12) 0.5582(3) 0.75035(8) 0.0458(5) Uani 1 1 d . . . . .
H01Q H 0.0669 0.4826 0.7661 0.055 Uiso 1 1 calc R U . . .
C01I C 0.58003(13) 0.6614(2) 0.83153(7) 0.0437(5) Uani 1 1 d . . . . .
H01R H 0.6035 0.5862 0.8485 0.066 Uiso 1 1 calc R U . . .
H01S H 0.5364 0.7016 0.8501 0.066 Uiso 1 1 calc R U . . .
H01T H 0.6235 0.7264 0.8258 0.066 Uiso 1 1 calc R U . . .
C01J C 0.68714(13) 0.8503(3) 0.36101(7) 0.0478(5) Uani 1 1 d . . . . .
H01U H 0.7072 0.8711 0.3309 0.057 Uiso 1 1 calc R U . . .
C01K C 0.79701(14) 0.8388(2) 0.56487(8) 0.0487(6) Uani 1 1 d . . . . .
H01V H 0.8509 0.8062 0.5548 0.073 Uiso 1 1 calc R U . . .
H01W H 0.8046 0.9191 0.5834 0.073 Uiso 1 1 calc R U . . .
H01X H 0.7626 0.8584 0.5374 0.073 Uiso 1 1 calc R U . . .
C01L C 0.62678(14) 0.9265(3) 0.38034(8) 0.0489(5) Uani 1 1 d . . . . .
H01Y H 0.6046 0.9988 0.3633 0.059 Uiso 1 1 calc R U . . .
C1 C 0.9483(4) 0.4793(4) 0.6044(2) 0.1208(17) Uani 1 1 d . . . . .
H1B H 0.9080 0.4753 0.6282 0.145 Uiso 0.479(5) 1 calc R U P A 2
H1A H 0.9042 0.5210 0.6202 0.145 Uiso 0.521(5) 1 calc R U P A 1
C2 C 1.0346(4) 0.5160(5) 0.6160(2) 0.136(2) Uani 1 1 d D . . . .
H2B H 1.0424 0.5654 0.6438 0.163 Uiso 0.479(5) 1 calc R U P A 2
H2A H 1.0503 0.5717 0.6412 0.163 Uiso 0.521(5) 1 calc R U P A 1
C3 C 0.9281(8) 0.4525(13) 0.5615(5) 0.106(4) Uani 0.479(5) 1 d D . P A 2
C4 C 1.1042(7) 0.488(2) 0.5918(4) 0.148(2) Uani 0.479(5) 1 d D U P A 2
H4 H 1.1591 0.4829 0.6037 0.177 Uiso 0.479(5) 1 calc R U P A 2
C5 C 0.9311(7) 0.3865(16) 0.5713(4) 0.114(5) Uani 0.521(5) 1 d D . P A 1
C6 C 1.0862(8) 0.4619(19) 0.5872(5) 0.148(2) Uani 0.521(5) 1 d D U P A 1
H6 H 1.1376 0.5045 0.5822 0.178 Uiso 0.521(5) 1 calc R U P A 1
C7B C 0.8462(9) 0.3465(19) 0.5639(5) 0.156(7) Uani 0.521(5) 1 d D . P A 1
H7BA H 0.8167 0.3500 0.5936 0.234 Uiso 0.521(5) 1 calc R U P A 1
H7BB H 0.8447 0.2564 0.5518 0.234 Uiso 0.521(5) 1 calc R U P A 1
H7BC H 0.8196 0.4060 0.5415 0.234 Uiso 0.521(5) 1 calc R U P A 1
C8 C 1.0695(7) 0.3407(14) 0.5627(4) 0.147(2) Uani 0.521(5) 1 d D U P A 1
H8 H 1.1155 0.2888 0.5538 0.176 Uiso 0.521(5) 1 calc R U P A 1
C9 C 0.9962(7) 0.2969(15) 0.5518(4) 0.146(2) Uani 0.521(5) 1 d . U P A 1
H9 H 0.9854 0.2196 0.5341 0.175 Uiso 0.521(5) 1 calc R U P A 1
C10 C 0.9985(8) 0.4473(15) 0.5334(4) 0.145(2) Uani 0.479(5) 1 d . U P A 2
H10 H 0.9888 0.4269 0.5014 0.174 Uiso 0.479(5) 1 calc R U P A 2
C11 C 1.0782(8) 0.4676(15) 0.5460(4) 0.147(2) Uani 0.479(5) 1 d D U P A 2
H11 H 1.1186 0.4680 0.5222 0.177 Uiso 0.479(5) 1 calc R U P A 2
C7A C 0.8461(8) 0.4210(18) 0.5419(7) 0.167(7) Uani 0.479(5) 1 d D . P A 2
H7AA H 0.8459 0.3301 0.5304 0.250 Uiso 0.479(5) 1 calc R U P A 2
H7AB H 0.8335 0.4811 0.5160 0.250 Uiso 0.479(5) 1 calc R U P A 2
H7AC H 0.8043 0.4307 0.5661 0.250 Uiso 0.479(5) 1 calc R U P A 2


_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 1.5827(13) . ?
P001 O005 1.5908(13) . ?
P001 O00A 1.4591(14) . ?
P001 C00H 1.7755(17) . ?
P002 O007 1.5868(13) . ?
P002 O009 1.5935(13) . ?
P002 O00B 1.4606(14) . ?
P002 C00T 1.7775(18) . ?
P003 O006 1.5853(13) . ?
P003 O008 1.5954(13) . ?
P003 O00C 1.4604(14) . ?
P003 C00V 1.7810(18) . ?
O004 C00P 1.415(2) . ?
O005 C00J 1.404(2) . ?
O006 C00M 1.413(2) . ?
O007 C00O 1.411(2) . ?
O008 C00U 1.415(2) . ?
O009 C00Y 1.413(2) . ?
C00D C00E 1.408(2) . ?
C00D C00L 1.520(2) . ?
C00D C00O 1.392(2) . ?
C00E C00I 1.519(2) . ?
C00E C00J 1.394(2) . ?
C00F C00K 1.408(2) . ?
C00F C00L 1.524(2) . ?
C00F C00Y 1.395(2) . ?
C00G C00M 1.393(3) . ?
C00G C00N 1.407(2) . ?
C00G C00R 1.521(2) . ?
C00H C00X 1.384(3) . ?
C00H C017 1.396(3) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00N 1.520(2) . ?
C00J C00Q 1.390(3) . ?
C00K C00R 1.525(2) . ?
C00K C00U 1.393(2) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00M C012 1.387(3) . ?
C00N C00P 1.399(2) . ?
C00O C00Z 1.391(3) . ?
C00P C00S 1.390(3) . ?
C00Q C00Z 1.400(3) . ?
C00Q C01I 1.508(3) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00S C012 1.399(3) . ?
C00S C01A 1.507(2) . ?
C00T C015 1.385(3) . ?
C00T C019 1.391(3) . ?
C00U C00W 1.391(3) . ?
C00V C016 1.394(3) . ?
C00V C018 1.386(3) . ?
C00W C010 1.401(3) . ?
C00W C013 1.507(3) . ?
C00X H00X 0.9500 . ?
C00X C014 1.391(3) . ?
C00Y C010 1.386(3) . ?
C00Z C01D 1.508(3) . ?
C010 C01F 1.512(3) . ?
C011 H011 0.9500 . ?
C011 C014 1.374(3) . ?
C011 C01B 1.386(3) . ?
C012 C01K 1.511(3) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01H 1.392(3) . ?
C016 H016 0.9500 . ?
C016 C01L 1.392(3) . ?
C017 H017 0.9500 . ?
C017 C01B 1.383(3) . ?
C018 H018 0.9500 . ?
C018 C01C 1.390(3) . ?
C019 H019 0.9500 . ?
C019 C01G 1.390(3) . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B H01G 0.9500 . ?
C01C H01H 0.9500 . ?
C01C C01J 1.379(3) . ?
C01D H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01E H01L 0.9500 . ?
C01E C01G 1.373(3) . ?
C01E C01H 1.377(3) . ?
C01F H01M 0.9800 . ?
C01F H01N 0.9800 . ?
C01F H01O 0.9800 . ?
C01G H01P 0.9500 . ?
C01H H01Q 0.9500 . ?
C01I H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01I H01T 0.9800 . ?
C01J H01U 0.9500 . ?
C01J C01L 1.370(3) . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01L H01Y 0.9500 . ?
C1 H1B 0.9500 . ?
C1 H1A 0.9500 . ?
C1 C2 1.482(8) . ?
C1 C3 1.296(14) . ?
C1 C5 1.363(16) . ?
C2 H2B 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C4 1.360(9) . ?
C2 C6 1.302(16) . ?
C3 C10 1.405(18) . ?
C3 C7A 1.473(12) . ?
C4 H4 0.9500 . ?
C4 C11 1.392(10) . ?
C5 C7B 1.448(13) . ?
C5 C9 1.506(18) . ?
C6 H6 0.9500 . ?
C6 C8 1.442(10) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.303(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.353(15) . ?
C11 H11 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?

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 O005 105.32(7) . . ?
O004 P001 C00H 103.68(7) . . ?
O005 P001 C00H 100.97(7) . . ?
O00A P001 O004 115.42(8) . . ?
O00A P001 O005 113.55(8) . . ?
O00A P001 C00H 116.23(8) . . ?
O007 P002 O009 103.85(7) . . ?
O007 P002 C00T 101.93(8) . . ?
O009 P002 C00T 102.74(7) . . ?
O00B P002 O007 115.21(8) . . ?
O00B P002 O009 114.28(8) . . ?
O00B P002 C00T 117.00(9) . . ?
O006 P003 O008 103.83(7) . . ?
O006 P003 C00V 101.45(8) . . ?
O008 P003 C00V 104.41(7) . . ?
O00C P003 O006 115.98(8) . . ?
O00C P003 O008 113.38(8) . . ?
O00C P003 C00V 116.14(9) . . ?
C00P O004 P001 124.58(11) . . ?
C00J O005 P001 125.03(11) . . ?
C00M O006 P003 125.81(12) . . ?
C00O O007 P002 123.10(11) . . ?
C00U O008 P003 117.99(10) . . ?
C00Y O009 P002 120.26(11) . . ?
C00E C00D C00L 122.95(15) . . ?
C00O C00D C00E 117.09(15) . . ?
C00O C00D C00L 119.74(15) . . ?
C00D C00E C00I 123.46(15) . . ?
C00J C00E C00D 117.49(15) . . ?
C00J C00E C00I 119.04(15) . . ?
C00K C00F C00L 123.12(15) . . ?
C00Y C00F C00K 117.06(16) . . ?
C00Y C00F C00L 119.66(15) . . ?
C00M C00G C00N 117.31(15) . . ?
C00M C00G C00R 119.53(15) . . ?
C00N C00G C00R 123.01(16) . . ?
C00X C00H P001 123.67(13) . . ?
C00X C00H C017 119.82(16) . . ?
C017 C00H P001 116.40(14) . . ?
C00E C00I H00A 109.2 . . ?
C00E C00I H00B 109.2 . . ?
C00E C00I C00N 112.02(14) . . ?
H00A C00I H00B 107.9 . . ?
C00N C00I H00A 109.2 . . ?
C00N C00I H00B 109.2 . . ?
C00E C00J O005 117.95(15) . . ?
C00Q C00J O005 116.80(15) . . ?
C00Q C00J C00E 124.98(16) . . ?
C00F C00K C00R 122.89(15) . . ?
C00U C00K C00F 117.51(16) . . ?
C00U C00K C00R 119.51(15) . . ?
C00D C00L C00F 116.83(14) . . ?
C00D C00L H00C 108.1 . . ?
C00D C00L H00D 108.1 . . ?
C00F C00L H00C 108.1 . . ?
C00F C00L H00D 108.1 . . ?
H00C C00L H00D 107.3 . . ?
C00G C00M O006 118.50(15) . . ?
C012 C00M O006 116.15(16) . . ?
C012 C00M C00G 125.03(16) . . ?
C00G C00N C00I 123.04(15) . . ?
C00P C00N C00G 117.44(16) . . ?
C00P C00N C00I 119.52(15) . . ?
C00D C00O O007 118.70(15) . . ?
C00Z C00O O007 115.77(15) . . ?
C00Z C00O C00D 125.26(16) . . ?
C00N C00P O004 118.29(15) . . ?
C00S C00P O004 116.86(15) . . ?
C00S C00P C00N 124.56(16) . . ?
C00J C00Q C00Z 117.61(16) . . ?
C00J C00Q C01I 120.54(16) . . ?
C00Z C00Q C01I 121.83(17) . . ?
C00G C00R C00K 115.87(14) . . ?
C00G C00R H00E 108.3 . . ?
C00G C00R H00F 108.3 . . ?
C00K C00R H00E 108.3 . . ?
C00K C00R H00F 108.3 . . ?
H00E C00R H00F 107.4 . . ?
C00P C00S C012 117.76(16) . . ?
C00P C00S C01A 120.50(16) . . ?
C012 C00S C01A 121.71(17) . . ?
C015 C00T P002 121.77(14) . . ?
C015 C00T C019 119.88(17) . . ?
C019 C00T P002 118.35(15) . . ?
C00K C00U O008 118.46(15) . . ?
C00W C00U O008 116.38(15) . . ?
C00W C00U C00K 125.10(16) . . ?
C016 C00V P003 117.41(15) . . ?
C018 C00V P003 122.35(15) . . ?
C018 C00V C016 120.10(18) . . ?
C00U C00W C010 117.30(16) . . ?
C00U C00W C013 120.87(17) . . ?
C010 C00W C013 121.83(17) . . ?
C00H C00X H00X 120.2 . . ?
C00H C00X C014 119.70(17) . . ?
C014 C00X H00X 120.2 . . ?
C00F C00Y O009 118.55(16) . . ?
C010 C00Y O009 116.15(15) . . ?
C010 C00Y C00F 125.18(16) . . ?
C00O C00Z C00Q 117.47(16) . . ?
C00O C00Z C01D 120.60(17) . . ?
C00Q C00Z C01D 121.89(17) . . ?
C00W C010 C01F 121.52(17) . . ?
C00Y C010 C00W 117.83(16) . . ?
C00Y C010 C01F 120.65(17) . . ?
C014 C011 H011 119.8 . . ?
C014 C011 C01B 120.38(17) . . ?
C01B C011 H011 119.8 . . ?
C00M C012 C00S 117.66(17) . . ?
C00M C012 C01K 120.61(17) . . ?
C00S C012 C01K 121.71(17) . . ?
C00W C013 H01A 109.5 . . ?
C00W C013 H01B 109.5 . . ?
C00W C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00X C014 H014 119.9 . . ?
C011 C014 C00X 120.27(18) . . ?
C011 C014 H014 119.9 . . ?
C00T C015 H015 120.0 . . ?
C00T C015 C01H 119.92(19) . . ?
C01H C015 H015 120.0 . . ?
C00V C016 H016 120.4 . . ?
C01L C016 C00V 119.2(2) . . ?
C01L C016 H016 120.4 . . ?
C00H C017 H017 120.0 . . ?
C01B C017 C00H 119.99(19) . . ?
C01B C017 H017 120.0 . . ?
C00V C018 H018 120.1 . . ?
C00V C018 C01C 119.9(2) . . ?
C01C C018 H018 120.1 . . ?
C00T C019 H019 120.1 . . ?
C01G C019 C00T 119.8(2) . . ?
C01G C019 H019 120.1 . . ?
C00S C01A H01D 109.5 . . ?
C00S C01A H01E 109.5 . . ?
C00S C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C011 C01B H01G 120.1 . . ?
C017 C01B C011 119.81(19) . . ?
C017 C01B H01G 120.1 . . ?
C018 C01C H01H 120.1 . . ?
C01J C01C C018 119.7(2) . . ?
C01J C01C H01H 120.1 . . ?
C00Z C01D H01I 109.5 . . ?
C00Z C01D H01J 109.5 . . ?
C00Z C01D H01K 109.5 . . ?
H01I C01D H01J 109.5 . . ?
H01I C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
C01G C01E H01L 119.6 . . ?
C01G C01E C01H 120.86(19) . . ?
C01H C01E H01L 119.6 . . ?
C010 C01F H01M 109.5 . . ?
C010 C01F H01N 109.5 . . ?
C010 C01F H01O 109.5 . . ?
H01M C01F H01N 109.5 . . ?
H01M C01F H01O 109.5 . . ?
H01N C01F H01O 109.5 . . ?
C019 C01G H01P 120.1 . . ?
C01E C01G C019 119.9(2) . . ?
C01E C01G H01P 120.1 . . ?
C015 C01H H01Q 120.2 . . ?
C01E C01H C015 119.7(2) . . ?
C01E C01H H01Q 120.2 . . ?
C00Q C01I H01R 109.5 . . ?
C00Q C01I H01S 109.5 . . ?
C00Q C01I H01T 109.5 . . ?
H01R C01I H01S 109.5 . . ?
H01R C01I H01T 109.5 . . ?
H01S C01I H01T 109.5 . . ?
C01C C01J H01U 119.6 . . ?
C01L C01J C01C 120.8(2) . . ?
C01L C01J H01U 119.6 . . ?
C012 C01K H01V 109.5 . . ?
C012 C01K H01W 109.5 . . ?
C012 C01K H01X 109.5 . . ?
H01V C01K H01W 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C016 C01L H01Y 119.9 . . ?
C01J C01L C016 120.3(2) . . ?
C01J C01L H01Y 119.9 . . ?
C2 C1 H1B 120.2 . . ?
C2 C1 H1A 119.5 . . ?
C3 C1 H1B 120.2 . . ?
C3 C1 C2 119.6(8) . . ?
C5 C1 H1A 119.5 . . ?
C5 C1 C2 121.0(7) . . ?
C1 C2 H2B 115.9 . . ?
C1 C2 H2A 124.4 . . ?
C4 C2 C1 128.2(7) . . ?
C4 C2 H2B 115.9 . . ?
C6 C2 C1 111.2(7) . . ?
C6 C2 H2A 124.4 . . ?
C1 C3 C10 110.8(10) . . ?
C1 C3 C7A 128.7(15) . . ?
C10 C3 C7A 120.4(13) . . ?
C2 C4 H4 127.2 . . ?
C2 C4 C11 105.6(11) . . ?
C11 C4 H4 127.2 . . ?
C1 C5 C7B 118.8(13) . . ?
C1 C5 C9 122.6(10) . . ?
C7B C5 C9 116.3(15) . . ?
C2 C6 H6 118.3 . . ?
C2 C6 C8 123.4(14) . . ?
C8 C6 H6 118.3 . . ?
C5 C7B H7BA 109.5 . . ?
C5 C7B H7BB 109.5 . . ?
C5 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C6 C8 H8 117.5 . . ?
C9 C8 C6 125.1(13) . . ?
C9 C8 H8 117.5 . . ?
C5 C9 H9 125.0 . . ?
C8 C9 C5 110.1(13) . . ?
C8 C9 H9 125.0 . . ?
C3 C10 H10 115.9 . . ?
C11 C10 C3 128.3(12) . . ?
C11 C10 H10 115.9 . . ?
C4 C11 H11 118.2 . . ?
C10 C11 C4 123.6(13) . . ?
C10 C11 H11 118.2 . . ?
C3 C7A H7AA 109.5 . . ?
C3 C7A H7AB 109.5 . . ?
C3 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

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 O004 C00P C00N -86.36(18) . . . . ?
P001 O004 C00P C00S 99.50(17) . . . . ?
P001 O005 C00J C00E 86.95(18) . . . . ?
P001 O005 C00J C00Q -98.84(17) . . . . ?
P001 C00H C00X C014 -175.15(14) . . . . ?
P001 C00H C017 C01B 174.83(17) . . . . ?
P002 O007 C00O C00D -80.80(19) . . . . ?
P002 O007 C00O C00Z 104.86(17) . . . . ?
P002 O009 C00Y C00F 80.33(18) . . . . ?
P002 O009 C00Y C010 -103.50(16) . . . . ?
P002 C00T C015 C01H 179.36(17) . . . . ?
P002 C00T C019 C01G -179.99(16) . . . . ?
P003 O006 C00M C00G 81.4(2) . . . . ?
P003 O006 C00M C012 -104.71(17) . . . . ?
P003 O008 C00U C00K -83.09(17) . . . . ?
P003 O008 C00U C00W 99.62(16) . . . . ?
P003 C00V C016 C01L 175.54(17) . . . . ?
P003 C00V C018 C01C -174.97(16) . . . . ?
O004 P001 O005 C00J -82.43(14) . . . . ?
O004 P001 C00H C00X -15.45(17) . . . . ?
O004 P001 C00H C017 168.30(14) . . . . ?
O004 C00P C00S C012 169.98(16) . . . . ?
O004 C00P C00S C01A -8.2(3) . . . . ?
O005 P001 O004 C00P 80.59(14) . . . . ?
O005 P001 C00H C00X 93.46(16) . . . . ?
O005 P001 C00H C017 -82.78(16) . . . . ?
O005 C00J C00Q C00Z -171.87(16) . . . . ?
O005 C00J C00Q C01I 6.5(3) . . . . ?
O006 P003 O008 C00U 92.25(13) . . . . ?
O006 P003 C00V C016 -157.44(15) . . . . ?
O006 P003 C00V C018 18.30(18) . . . . ?
O006 C00M C012 C00S -168.89(16) . . . . ?
O006 C00M C012 C01K 9.2(3) . . . . ?
O007 P002 O009 C00Y -93.42(13) . . . . ?
O007 P002 C00T C015 -24.50(18) . . . . ?
O007 P002 C00T C019 155.13(15) . . . . ?
O007 C00O C00Z C00Q 170.52(16) . . . . ?
O007 C00O C00Z C01D -7.2(3) . . . . ?
O008 P003 O006 C00M -90.61(15) . . . . ?
O008 P003 C00V C016 94.87(16) . . . . ?
O008 P003 C00V C018 -89.39(17) . . . . ?
O008 C00U C00W C010 177.81(15) . . . . ?
O008 C00U C00W C013 -1.8(2) . . . . ?
O009 P002 O007 C00O 92.67(14) . . . . ?
O009 P002 C00T C015 82.87(17) . . . . ?
O009 P002 C00T C019 -97.50(16) . . . . ?
O009 C00Y C010 C00W -174.90(15) . . . . ?
O009 C00Y C010 C01F 5.3(3) . . . . ?
O00A P001 O004 C00P -45.50(16) . . . . ?
O00A P001 O005 C00J 44.79(16) . . . . ?
O00A P001 C00H C00X -143.22(15) . . . . ?
O00A P001 C00H C017 40.53(18) . . . . ?
O00B P002 O007 C00O -33.06(16) . . . . ?
O00B P002 O009 C00Y 32.91(15) . . . . ?
O00B P002 C00T C015 -151.10(16) . . . . ?
O00B P002 C00T C019 28.53(19) . . . . ?
O00C P003 O006 C00M 34.46(17) . . . . ?
O00C P003 O008 C00U -34.48(14) . . . . ?
O00C P003 C00V C016 -30.76(18) . . . . ?
O00C P003 C00V C018 144.98(16) . . . . ?
C00D C00E C00I C00N 92.59(19) . . . . ?
C00D C00E C00J O005 171.11(15) . . . . ?
C00D C00E C00J C00Q -2.6(3) . . . . ?
C00D C00O C00Z C00Q -3.4(3) . . . . ?
C00D C00O C00Z C01D 178.86(18) . . . . ?
C00E C00D C00L C00F -99.0(2) . . . . ?
C00E C00D C00O O007 -171.07(15) . . . . ?
C00E C00D C00O C00Z 2.7(3) . . . . ?
C00E C00I C00N C00G -93.90(19) . . . . ?
C00E C00I C00N C00P 86.76(19) . . . . ?
C00E C00J C00Q C00Z 1.9(3) . . . . ?
C00E C00J C00Q C01I -179.72(18) . . . . ?
C00F C00K C00R C00G -90.4(2) . . . . ?
C00F C00K C00U O008 -176.32(14) . . . . ?
C00F C00K C00U C00W 0.7(3) . . . . ?
C00F C00Y C010 C00W 1.0(3) . . . . ?
C00F C00Y C010 C01F -178.77(18) . . . . ?
C00G C00M C012 C00S 4.5(3) . . . . ?
C00G C00M C012 C01K -177.38(19) . . . . ?
C00G C00N C00P O004 -169.09(15) . . . . ?
C00G C00N C00P C00S 4.6(3) . . . . ?
C00H P001 O004 C00P -173.76(13) . . . . ?
C00H P001 O005 C00J 169.93(14) . . . . ?
C00H C00X C014 C011 0.5(3) . . . . ?
C00H C017 C01B C011 0.7(3) . . . . ?
C00I C00E C00J O005 -7.9(2) . . . . ?
C00I C00E C00J C00Q 178.38(17) . . . . ?
C00I C00N C00P O004 10.3(2) . . . . ?
C00I C00N C00P C00S -176.07(16) . . . . ?
C00J C00E C00I C00N -88.43(18) . . . . ?
C00J C00Q C00Z C00O 1.0(3) . . . . ?
C00J C00Q C00Z C01D 178.76(19) . . . . ?
C00K C00F C00L C00D 93.1(2) . . . . ?
C00K C00F C00Y O009 176.24(14) . . . . ?
C00K C00F C00Y C010 0.5(3) . . . . ?
C00K C00U C00W C010 0.7(3) . . . . ?
C00K C00U C00W C013 -178.86(17) . . . . ?
C00L C00D C00E C00I 4.8(3) . . . . ?
C00L C00D C00E C00J -174.17(15) . . . . ?
C00L C00D C00O O007 3.6(2) . . . . ?
C00L C00D C00O C00Z 177.35(17) . . . . ?
C00L C00F C00K C00R -2.3(2) . . . . ?
C00L C00F C00K C00U 174.22(15) . . . . ?
C00L C00F C00Y O009 0.6(2) . . . . ?
C00L C00F C00Y C010 -175.19(17) . . . . ?
C00M C00G C00N C00I 179.82(15) . . . . ?
C00M C00G C00N C00P -0.8(2) . . . . ?
C00M C00G C00R C00K -84.1(2) . . . . ?
C00N C00G C00M O006 169.58(15) . . . . ?
C00N C00G C00M C012 -3.7(3) . . . . ?
C00N C00G C00R C00K 100.46(19) . . . . ?
C00N C00P C00S C012 -3.8(3) . . . . ?
C00N C00P C00S C01A 178.11(18) . . . . ?
C00O C00D C00E C00I 179.31(15) . . . . ?
C00O C00D C00E C00J 0.3(2) . . . . ?
C00O C00D C00L C00F 86.6(2) . . . . ?
C00P C00S C012 C00M -0.7(3) . . . . ?
C00P C00S C012 C01K -178.83(19) . . . . ?
C00R C00G C00M O006 -6.1(2) . . . . ?
C00R C00G C00M C012 -179.38(17) . . . . ?
C00R C00G C00N C00I -4.6(3) . . . . ?
C00R C00G C00N C00P 174.72(15) . . . . ?
C00R C00K C00U O008 0.3(2) . . . . ?
C00R C00K C00U C00W 177.31(16) . . . . ?
C00T P002 O007 C00O -160.82(14) . . . . ?
C00T P002 O009 C00Y 160.68(13) . . . . ?
C00T C015 C01H C01E 0.1(3) . . . . ?
C00T C019 C01G C01E 1.1(3) . . . . ?
C00U C00K C00R C00G 93.23(19) . . . . ?
C00U C00W C010 C00Y -1.5(3) . . . . ?
C00U C00W C010 C01F 178.24(18) . . . . ?
C00V P003 O006 C00M 161.24(15) . . . . ?
C00V P003 O008 C00U -161.82(13) . . . . ?
C00V C016 C01L C01J -0.6(3) . . . . ?
C00V C018 C01C C01J -0.1(3) . . . . ?
C00X C00H C017 C01B -1.6(3) . . . . ?
C00Y C00F C00K C00R -177.73(15) . . . . ?
C00Y C00F C00K C00U -1.3(2) . . . . ?
C00Y C00F C00L C00D -91.54(19) . . . . ?
C013 C00W C010 C00Y 178.06(17) . . . . ?
C013 C00W C010 C01F -2.2(3) . . . . ?
C014 C011 C01B C017 0.8(3) . . . . ?
C015 C00T C019 C01G -0.4(3) . . . . ?
C016 C00V C018 C01C 0.7(3) . . . . ?
C017 C00H C00X C014 1.0(3) . . . . ?
C018 C00V C016 C01L -0.3(3) . . . . ?
C018 C01C C01J C01L -0.7(4) . . . . ?
C019 C00T C015 C01H -0.3(3) . . . . ?
C01A C00S C012 C00M 177.37(18) . . . . ?
C01A C00S C012 C01K -0.7(3) . . . . ?
C01B C011 C014 C00X -1.4(3) . . . . ?
C01C C01J C01L C016 1.1(4) . . . . ?
C01G C01E C01H C015 0.6(4) . . . . ?
C01H C01E C01G C019 -1.2(3) . . . . ?
C01I C00Q C00Z C00O -177.34(19) . . . . ?
C01I C00Q C00Z C01D 0.4(3) . . . . ?
C1 C2 C4 C11 24(2) . . . . ?
C1 C2 C6 C8 -26.6(19) . . . . ?
C1 C3 C10 C11 -1(2) . . . . ?
C1 C5 C9 C8 -14.2(16) . . . . ?
C2 C1 C3 C10 7.8(14) . . . . ?
C2 C1 C3 C7A -176.5(13) . . . . ?
C2 C1 C5 C7B 175.0(8) . . . . ?
C2 C1 C5 C9 12.7(14) . . . . ?
C2 C4 C11 C10 -15(3) . . . . ?
C2 C6 C8 C9 27(2) . . . . ?
C3 C1 C2 C4 -22.9(16) . . . . ?
C3 C10 C11 C4 5(3) . . . . ?
C5 C1 C2 C6 8.0(13) . . . . ?
C6 C8 C9 C5 -3.8(19) . . . . ?
C7B C5 C9 C8 -177.0(11) . . . . ?
C7A C3 C10 C11 -177.0(16) . . . . ?

_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_q1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2251927'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C8 H8 O2'
_chemical_formula_sum            'C53 H47 O11 P3'
_chemical_formula_weight         952.81
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.4246(16)
_cell_length_b                   16.952(3)
_cell_length_c                   28.583(4)
_cell_angle_alpha                88.789(5)
_cell_angle_beta                 83.362(5)
_cell_angle_gamma                88.235(5)
_cell_volume                     4533.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3275
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      19.26
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1551 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.7741.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2367
_diffrn_reflns_av_unetI/netI     0.1452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            102286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      193.0
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                7632
_reflns_number_total             15938
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0148(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         15938
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+8.6428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7B-C1
 1.395 with sigma of 0.001
 C2A-C1
 1.395 with sigma of 0.001
 C02Z-C6 \\sim C02Z-C0
 with sigma of 0.02
 C11-C03D \\sim C4-C03D
 with sigma of 0.02
 C7-C6 \\sim C2-C0
 with sigma of 0.02
 C11-C7 \\sim C4-C2
 with sigma of 0.02
3. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.006
 C4A, C02G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Uiso/Uaniso restraints and constraints
C02G \\sim C1 \\sim C2B \\sim C4B \\sim C6B \\sim C7B \\sim C6A \\sim C7A \\sim
C4A \\sim C2A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C2A \\sim C2B \\sim C1 \\sim C7A \\sim C7B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
5. Rigid body (RIGU) restrains
 C6, C7, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(C4B)=Sof(H4B)=Sof(C2B)=Sof(H2B)=Sof(H1B)=Sof(C7A)=Sof(H7A)=Sof(C6A)=
 Sof(H6A)=1-FVAR(1)
 Sof(H1A)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C4A)=Sof(H4A)=Sof(C2A)=
 Sof(H2A)=FVAR(1)
 Sof(H03A)=Sof(C4)=Sof(H4)=Sof(C0)=Sof(H0)=Sof(C2)=Sof(H2)=1-FVAR(2)
 Sof(H03D)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C11)=Sof(H11)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C010(H01G,H01H), C013(H01I,H01J), C016(H01K,H01L), C01D(H01A,H01B), C01M(H01C,
 H01D), C01N(H01E,H01F)
7.b Aromatic/amide H refined with riding coordinates:
 C023(H023), C02C(H02V), C02L(H02W), C02V(H02Z), C02K(H02), C02M(H1),
 C039(H039), C037(H037), C03E(H03E), C034(H034), C02N(H02N), C02X(H02X),
 C02Y(H02Y), C02U(H02U), C02H(H02H), C02R(H3), C03B(H03B), C032(H032),
 C03G(H03G), C033(H033), C4B(H4B), C2B(H2B), C1(H1B), C1(H1A), C7A(H7A),
 C6A(H6A), C031(H031), C035(H035), C036(H036), C038(H038), C03C(H03C),
 C03D(H03A), C03D(H03D), C03H(H03H), C4(H4), C0(H0), C2(H2), C6B(H6B), C7B(H7B),
  C3(H3A), C5(H5A), C8(H8A), C9(H9A), C10(H10A), C4A(H4A), C2A(H2A), C6(H6),
 C7(H7), C11(H11)
7.c Fitted hexagon refined as free rotating group:
 C01H(C023,C02C,C02L,C02V,C02K), C01V(C02M,C039,C037,C03E,C034), C025(C02N,
 C02X,C02Y,C02U,C02H), C02D(C02R,C03B,C032,C03G,C033), C02G(C4B,C2B,C1,C7A,C6A)
7.d Idealised Me refined as rotating group:
 C01C(H01M,H01N,H01O), C01E(H01P,H01Q,H01R), C01T(H01S,H01T,H01U), C021(H02A,
 H02B,H02C), C024(H12,H,HA), C027(H02D,H02E,H02F), C029(H02G,H02I,H02J),
 C02B(H10,HB,HC), C02E(H02K,H02L,H02M), C02F(H5,HD,HE), C02P(H02O,H02P,H02Q),
 C02Q(H02R,H02S,H02T), C02S(H8,HF,HG), C02T(H9,HH,HI)
;
_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 1.16868(17) 0.53687(9) 0.65108(6) 0.0425(4) Uani 1 1 d . . . . .
P002 P 1.31229(17) 0.64734(9) 0.39662(6) 0.0450(4) Uani 1 1 d . . . . .
P003 P 0.66586(18) 0.03812(10) 1.13206(6) 0.0511(5) Uani 1 1 d . . . . .
P004 P 1.22735(18) 0.95430(9) 0.56970(7) 0.0532(5) Uani 1 1 d . . . . .
P005 P 0.69931(19) 0.46114(11) 1.06659(7) 0.0586(5) Uani 1 1 d . . . . .
P006 P 0.8179(2) 0.16676(12) 0.88189(6) 0.0599(5) Uani 1 1 d . . . . .
O007 O 1.2817(4) 0.4981(2) 0.61258(13) 0.0398(9) Uani 1 1 d . . . . .
O008 O 1.3836(4) 0.5778(2) 0.42463(13) 0.0420(10) Uani 1 1 d . . . . .
O009 O 1.2507(4) 0.6053(2) 0.67219(13) 0.0431(10) Uani 1 1 d . . . . .
O00A O 0.5556(4) 0.1067(2) 1.15049(14) 0.0477(10) Uani 1 1 d . . . . .
O00B O 1.4213(4) 0.7175(2) 0.39681(14) 0.0475(10) Uani 1 1 d . . . . .
O00C O 1.1643(4) 0.6683(2) 0.41422(15) 0.0509(11) Uani 1 1 d . . . . .
O00D O 1.0321(4) 0.5611(2) 0.63442(14) 0.0498(11) Uani 1 1 d . . . . .
O00E O 1.2945(4) 0.9153(2) 0.61383(16) 0.0523(11) Uani 1 1 d . . . . .
O00F O 1.3576(4) 0.9517(2) 0.52924(16) 0.0541(11) Uani 1 1 d . . . . .
O00G O 0.5958(4) 0.0050(2) 1.08883(14) 0.0526(11) Uani 1 1 d . . . . .
O00H O 0.5800(4) 0.4223(2) 1.10311(16) 0.0564(12) Uani 1 1 d . . . . .
O00I O 0.8140(4) 0.0613(3) 1.12196(16) 0.0615(12) Uani 1 1 d . . . . .
O00J O 0.6270(4) 0.4655(3) 1.01925(16) 0.0568(12) Uani 1 1 d . . . . .
O00K O 0.9453(5) 0.1778(3) 0.90505(15) 0.0611(12) Uani 1 1 d . . . . .
O00L O 0.8397(4) 0.4213(3) 1.06342(18) 0.0660(13) Uani 1 1 d . . . . .
O00M O 0.7173(4) 0.0994(3) 0.90410(14) 0.0579(12) Uani 1 1 d . . . . .
O00N O 0.7150(5) 0.2427(3) 0.88055(15) 0.0644(13) Uani 1 1 d . . . . .
O00O O 1.0979(5) 0.9186(2) 0.55727(18) 0.0652(13) Uani 1 1 d . . . . .
O00P O -0.0265(5) 0.2414(3) 1.10529(18) 0.0686(13) Uani 1 1 d . . . . .
O00Q O 0.9363(5) 0.7454(3) 0.60070(18) 0.0684(13) Uani 1 1 d . . . . .
O00R O 0.8178(5) 0.7480(3) 0.53688(17) 0.0705(14) Uani 1 1 d . . . . .
O00S O 0.1372(5) 0.2527(3) 1.04252(17) 0.0752(15) Uani 1 1 d . . . . .
C00T C 1.3833(6) 0.5902(3) 0.55286(19) 0.0353(13) Uani 1 1 d . . . . .
C00U C 1.4090(6) 0.6099(3) 0.5051(2) 0.0363(13) Uani 1 1 d . . . . .
C00V C 1.2963(6) 0.5256(3) 0.56486(19) 0.0363(13) Uani 1 1 d . . . . .
C00W C 1.2297(6) 0.4821(3) 0.53307(19) 0.0347(13) Uani 1 1 d . . . . .
C00X C 1.3463(6) 0.5644(3) 0.4737(2) 0.0393(14) Uani 1 1 d . . . . .
C00Y C 1.3519(6) 0.6992(3) 0.61414(19) 0.0359(13) Uani 1 1 d . . . . .
C00Z C 1.3637(6) 0.7781(3) 0.5989(2) 0.0399(14) Uani 1 1 d . . . . .
C010 C 1.4470(6) 0.6323(3) 0.5913(2) 0.0388(13) Uani 1 1 d . . . . .
H01G H 1.5392 0.6543 0.5778 0.047 Uiso 1 1 calc R U . . .
H01H H 1.4672 0.5932 0.6160 0.047 Uiso 1 1 calc R U . . .
C011 C 1.2563(6) 0.5024(3) 0.4862(2) 0.0372(13) Uani 1 1 d . . . . .
C012 C 1.4258(6) 0.8160(3) 0.5109(2) 0.0402(14) Uani 1 1 d . . . . .
C013 C 1.4740(6) 0.8060(3) 0.5595(2) 0.0411(14) Uani 1 1 d . . . . .
H01I H 1.5091 0.8573 0.5686 0.049 Uiso 1 1 calc R U . . .
H01J H 1.5561 0.7679 0.5574 0.049 Uiso 1 1 calc R U . . .
C014 C 0.5239(6) 0.2093(4) 1.0927(2) 0.0426(14) Uani 1 1 d . . . . .
C015 C 1.1633(6) 0.7383(3) 0.6774(2) 0.0425(14) Uani 1 1 d . . . . .
C016 C 1.5093(6) 0.6753(3) 0.4863(2) 0.0394(14) Uani 1 1 d . . . . .
H01K H 1.5637 0.6572 0.4565 0.047 Uiso 1 1 calc R U . . .
H01L H 1.5790 0.6822 0.5091 0.047 Uiso 1 1 calc R U . . .
C017 C 0.5674(6) 0.1040(4) 1.0288(2) 0.0465(16) Uani 1 1 d . . . . .
C018 C 1.4401(6) 0.7565(3) 0.4768(2) 0.0429(14) Uani 1 1 d . . . . .
C019 C 1.2537(6) 0.6839(3) 0.6527(2) 0.0419(14) Uani 1 1 d . . . . .
C01A C 0.5979(6) 0.1288(4) 0.9812(2) 0.0492(16) Uani 1 1 d . . . . .
C01B C 1.2759(6) 0.8334(3) 0.6250(2) 0.0444(15) Uani 1 1 d . . . . .
C01C C 1.1372(6) 0.4139(3) 0.5495(2) 0.0494(16) Uani 1 1 d . . . . .
H01M H 1.1285 0.4098 0.5840 0.074 Uiso 1 1 calc R U . . .
H01N H 1.1806 0.3650 0.5361 0.074 Uiso 1 1 calc R U . . .
H01O H 1.0422 0.4226 0.5392 0.074 Uiso 1 1 calc R U . . .
C01D C 0.4602(6) 0.1479(4) 1.0633(2) 0.0458(15) Uani 1 1 d . . . . .
H01A H 0.4099 0.1089 1.0850 0.055 Uiso 1 1 calc R U . . .
H01B H 0.3880 0.1748 1.0455 0.055 Uiso 1 1 calc R U . . .
C01E C 1.1939(7) 0.4577(3) 0.4491(2) 0.0490(16) Uani 1 1 d . . . . .
H01P H 1.0911 0.4700 0.4507 0.073 Uiso 1 1 calc R U . . .
H01Q H 1.2092 0.4009 0.4543 0.073 Uiso 1 1 calc R U . . .
H01R H 1.2405 0.4730 0.4179 0.073 Uiso 1 1 calc R U . . .
C01F C 1.3699(7) 0.8892(3) 0.4968(2) 0.0491(16) Uani 1 1 d . . . . .
C01G C 0.6378(6) 0.2341(4) 1.1642(2) 0.0492(16) Uani 1 1 d . . . . .
C01H C 1.1631(5) 0.4645(2) 0.69771(12) 0.0482(15) Uani 1 1 d G . . . .
C023 C 1.1594(5) 0.4873(2) 0.74428(14) 0.0637(19) Uani 1 1 d G . . . .
H023 H 1.1653 0.5415 0.7514 0.076 Uiso 1 1 calc R U . . .
C02C C 1.1472(6) 0.4308(3) 0.78036(11) 0.075(2) Uani 1 1 d G . . . .
H02V H 1.1447 0.4463 0.8122 0.091 Uiso 1 1 calc R U . . .
C02L C 1.1387(6) 0.3515(3) 0.76987(15) 0.079(2) Uani 1 1 d G . . . .
H02W H 1.1303 0.3128 0.7945 0.095 Uiso 1 1 calc R U . . .
C02V C 1.1423(6) 0.32870(19) 0.72330(17) 0.094(3) Uani 1 1 d G . . . .
H02Z H 1.1365 0.2745 0.7161 0.113 Uiso 1 1 calc R U . . .
C02K C 1.1545(6) 0.3852(2) 0.68722(12) 0.081(2) Uani 1 1 d G . . . .
H02 H 1.1570 0.3697 0.6554 0.097 Uiso 1 1 calc R U . . .
C01I C 0.6357(6) 0.0351(4) 1.0429(2) 0.0468(15) Uani 1 1 d . . . . .
C01J C 0.5282(6) 0.2900(4) 1.0809(2) 0.0472(15) Uani 1 1 d . . . . .
C01K C 0.5753(6) 0.1860(4) 1.1344(2) 0.0485(16) Uani 1 1 d . . . . .
C01L C 1.1781(6) 0.8174(3) 0.6635(2) 0.0433(14) Uani 1 1 d . . . . .
C01M C 0.4708(6) 0.3255(4) 1.0371(2) 0.0503(16) Uani 1 1 d . . . . .
H01C H 0.4273 0.3781 1.0452 0.060 Uiso 1 1 calc R U . . .
H01D H 0.3935 0.2918 1.0290 0.060 Uiso 1 1 calc R U . . .
C01N C 0.5248(6) 0.1999(4) 0.9601(2) 0.0545(17) Uani 1 1 d . . . . .
H01E H 0.4299 0.2082 0.9784 0.065 Uiso 1 1 calc R U . . .
H01F H 0.5083 0.1870 0.9276 0.065 Uiso 1 1 calc R U . . .
C01O C 0.5788(6) 0.3350(4) 0.9934(2) 0.0523(16) Uani 1 1 d . . . . .
C01P C 0.6032(6) 0.2780(4) 0.9583(2) 0.0525(16) Uani 1 1 d . . . . .
C01Q C 1.3985(7) 0.7743(3) 0.4334(2) 0.0470(15) Uani 1 1 d . . . . .
C01R C 0.9287(7) 0.7408(4) 0.5534(2) 0.0539(17) Uani 1 1 d . . . . .
C01S C 0.6412(6) 0.3152(4) 1.1525(2) 0.0496(16) Uani 1 1 d . . . . .
C01T C 1.0529(7) 0.7130(4) 0.7165(2) 0.0529(16) Uani 1 1 d . . . . .
H01S H 1.0017 0.6682 0.7063 0.079 Uiso 1 1 calc R U . . .
H01T H 0.9850 0.7570 0.7244 0.079 Uiso 1 1 calc R U . . .
H01U H 1.0998 0.6975 0.7442 0.079 Uiso 1 1 calc R U . . .
C01U C 0.5850(6) 0.3391(4) 1.1121(2) 0.0480(15) Uani 1 1 d . . . . .
C01V C 1.3389(5) 0.6141(3) 0.33800(12) 0.0526(16) Uani 1 1 d G . . . .
C02M C 1.4575(5) 0.6330(3) 0.30667(17) 0.090(3) Uani 1 1 d G . . . .
H1 H 1.5287 0.6654 0.3164 0.109 Uiso 1 1 calc R U . . .
C039 C 1.4718(5) 0.6046(4) 0.26105(16) 0.118(4) Uani 1 1 d G . . . .
H039 H 1.5528 0.6175 0.2396 0.142 Uiso 1 1 calc R U . . .
C037 C 1.3675(7) 0.5572(4) 0.24677(14) 0.104(3) Uani 1 1 d G . . . .
H037 H 1.3773 0.5378 0.2156 0.125 Uiso 1 1 calc R U . . .
C03E C 1.2490(6) 0.5382(4) 0.2781(2) 0.152(6) Uani 1 1 d G . . . .
H03E H 1.1777 0.5059 0.2683 0.182 Uiso 1 1 calc R U . . .
C034 C 1.2347(5) 0.5667(4) 0.32371(17) 0.124(4) Uani 1 1 d G . . . .
H034 H 1.1536 0.5537 0.3451 0.149 Uiso 1 1 calc R U . . .
C01W C 0.6964(7) 0.0817(4) 0.9527(2) 0.0523(17) Uani 1 1 d . . . . .
C01X C 0.6536(6) 0.4045(4) 0.9859(2) 0.0514(16) Uani 1 1 d . . . . .
C01Y C 0.0165(7) 0.2416(4) 1.0586(2) 0.0546(17) Uani 1 1 d . . . . .
C01Z C 0.7480(7) 0.4216(4) 0.9465(3) 0.0600(18) Uani 1 1 d . . . . .
C020 C 0.7354(7) -0.0097(4) 1.0144(2) 0.0503(16) Uani 1 1 d . . . . .
C021 C 0.7016(7) 0.2001(4) 1.2067(2) 0.0608(18) Uani 1 1 d . . . . .
H02A H 0.6511 0.1524 1.2179 0.091 Uiso 1 1 calc R U . . .
H02B H 0.6920 0.2392 1.2317 0.091 Uiso 1 1 calc R U . . .
H02C H 0.8029 0.1868 1.1979 0.091 Uiso 1 1 calc R U . . .
C022 C 0.7675(7) 0.0144(4) 0.9682(2) 0.0512(17) Uani 1 1 d . . . . .
C024 C 1.0712(7) 0.7224(4) 0.5292(3) 0.069(2) Uani 1 1 d . . . . .
H12 H 1.1281 0.7700 0.5269 0.104 Uiso 1 1 calc R U . . .
H H 1.0624 0.7036 0.4975 0.104 Uiso 1 1 calc R U . . .
HA H 1.1183 0.6813 0.5471 0.104 Uiso 1 1 calc R U . . .
C025 C 0.6940(5) 0.5615(2) 1.08433(18) 0.0589(18) Uani 1 1 d G . . . .
C02N C 0.8024(5) 0.6094(3) 1.06414(18) 0.083(2) Uani 1 1 d G . . . .
H02N H 0.8712 0.5895 1.0400 0.100 Uiso 1 1 calc R U . . .
C02X C 0.8101(6) 0.6864(3) 1.0792(2) 0.092(3) Uani 1 1 d G . . . .
H02X H 0.8842 0.7191 1.0654 0.110 Uiso 1 1 calc R U . . .
C02Y C 0.7094(7) 0.7155(2) 1.1145(2) 0.090(3) Uani 1 1 d G . . . .
H02Y H 0.7146 0.7681 1.1248 0.108 Uiso 1 1 calc R U . . .
C02U C 0.6009(6) 0.6676(3) 1.13468(17) 0.089(3) Uani 1 1 d G . . . .
H02U H 0.5321 0.6875 1.1588 0.107 Uiso 1 1 calc R U . . .
C02H C 0.5932(5) 0.5906(3) 1.11961(17) 0.075(2) Uani 1 1 d G . . . .
H02H H 0.5191 0.5578 1.1334 0.090 Uiso 1 1 calc R U . . .
C026 C 0.6982(7) 0.2963(5) 0.9190(2) 0.0613(19) Uani 1 1 d . . . . .
C027 C 0.8736(8) -0.0298(4) 0.9346(3) 0.071(2) Uani 1 1 d . . . . .
H02D H 0.9474 -0.0547 0.9519 0.107 Uiso 1 1 calc R U . . .
H02E H 0.9180 0.0069 0.9107 0.107 Uiso 1 1 calc R U . . .
H02F H 0.8247 -0.0705 0.9192 0.107 Uiso 1 1 calc R U . . .
C028 C 1.3295(8) 0.9075(4) 0.4531(3) 0.0591(18) Uani 1 1 d . . . . .
C029 C 0.8043(8) -0.0832(4) 1.0333(3) 0.065(2) Uani 1 1 d . . . . .
H02G H 0.8033 -0.1259 1.0108 0.097 Uiso 1 1 calc R U . . .
H02I H 0.7510 -0.0988 1.0634 0.097 Uiso 1 1 calc R U . . .
H02J H 0.9032 -0.0727 1.0381 0.097 Uiso 1 1 calc R U . . .
C02A C 1.3437(7) 0.8478(4) 0.4193(2) 0.0578(18) Uani 1 1 d . . . . .
C02B C -0.1031(7) 0.2241(4) 1.0313(3) 0.067(2) Uani 1 1 d . . . . .
H10 H -0.1526 0.1776 1.0450 0.101 Uiso 1 1 calc R U . . .
HB H -0.0652 0.2136 0.9985 0.101 Uiso 1 1 calc R U . . .
HC H -0.1703 0.2694 1.0321 0.101 Uiso 1 1 calc R U . . .
C02D C 1.2095(6) 1.0546(2) 0.58395(19) 0.063(2) Uani 1 1 d G . . . .
C02R C 1.2920(6) 1.0893(3) 0.6147(2) 0.093(3) Uani 1 1 d G . . . .
H3 H 1.3651 1.0591 0.6277 0.112 Uiso 1 1 calc R U . . .
C03B C 1.2677(7) 1.1681(3) 0.6264(2) 0.127(4) Uani 1 1 d G . . . .
H03B H 1.3241 1.1918 0.6475 0.152 Uiso 1 1 calc R U . . .
C032 C 1.1608(8) 1.2122(2) 0.6074(2) 0.143(6) Uani 1 1 d G . . . .
H032 H 1.1441 1.2660 0.6155 0.171 Uiso 1 1 calc R U . . .
C03G C 1.0782(8) 1.1775(3) 0.5767(2) 0.145(5) Uani 1 1 d G . . . .
H03G H 1.0051 1.2076 0.5637 0.174 Uiso 1 1 calc R U . . .
C033 C 1.1025(6) 1.0987(3) 0.5650(2) 0.098(3) Uani 1 1 d G . . . .
H033 H 1.0461 1.0750 0.5439 0.118 Uiso 1 1 calc R U . . .
C02E C 0.7017(8) 0.3732(4) 1.1837(3) 0.071(2) Uani 1 1 d . . . . .
H02K H 0.6868 0.3544 1.2165 0.106 Uiso 1 1 calc R U . . .
H02L H 0.6535 0.4248 1.1809 0.106 Uiso 1 1 calc R U . . .
H02M H 0.8043 0.3780 1.1740 0.106 Uiso 1 1 calc R U . . .
C02F C 1.0912(7) 0.8826(4) 0.6892(2) 0.0601(18) Uani 1 1 d . . . . .
H5 H 0.9893 0.8713 0.6907 0.090 Uiso 1 1 calc R U . . .
HD H 1.1095 0.9328 0.6723 0.090 Uiso 1 1 calc R U . . .
HE H 1.1181 0.8861 0.7211 0.090 Uiso 1 1 calc R U . . .
C02G C 0.6371(7) -0.0380(3) 1.17617(19) 0.0640(19) Uani 1 1 d G U . . .
C4B C 0.5232(8) -0.0886(5) 1.1778(3) 0.081(4) Uani 0.608(8) 1 d G U P A 2
H4B H 0.4578 -0.0835 1.1550 0.097 Uiso 0.608(8) 1 calc R U P A 2
C2B C 0.5052(8) -0.1466(5) 1.2129(3) 0.109(3) Uani 0.608(8) 1 d G U P A 2
H2B H 0.4273 -0.1812 1.2141 0.131 Uiso 0.608(8) 1 calc R U P A 2
C1 C 0.6009(9) -0.1540(4) 1.2464(2) 0.114(3) Uani 1 1 d DG U . A .
H1B H 0.5886 -0.1937 1.2704 0.136 Uiso 0.608(8) 1 calc R U P A 2
H1A H 0.5943 -0.1907 1.2721 0.136 Uiso 0.392(8) 1 calc R U P A 1
C7A C 0.7148(9) -0.1034(5) 1.2447(3) 0.117(3) Uani 0.608(8) 1 d G U P A 2
H7A H 0.7802 -0.1085 1.2676 0.140 Uiso 0.608(8) 1 calc R U P A 2
C6A C 0.7328(8) -0.0454(5) 1.2096(3) 0.114(6) Uani 0.608(8) 1 d G U P A 2
H6A H 0.8106 -0.0108 1.2085 0.136 Uiso 0.608(8) 1 calc R U P A 2
C02I C 0.8115(8) 0.7639(5) 0.6298(3) 0.070(2) Uani 1 1 d . . . . .
C02J C 0.7724(7) 0.3653(4) 0.9116(3) 0.0625(19) Uani 1 1 d . . . . .
C02O C 0.0740(8) 0.2598(6) 1.1363(3) 0.074(2) Uani 1 1 d . . . . .
C02P C 0.8677(8) 0.3800(5) 0.8667(3) 0.085(2) Uani 1 1 d . . . . .
H02O H 0.9027 0.4339 0.8663 0.127 Uiso 1 1 calc R U . . .
H02P H 0.8137 0.3735 0.8398 0.127 Uiso 1 1 calc R U . . .
H02Q H 0.9490 0.3422 0.8646 0.127 Uiso 1 1 calc R U . . .
C02Q C 0.8208(9) 0.4999(4) 0.9413(3) 0.084(3) Uani 1 1 d . . . . .
H02R H 0.9115 0.4939 0.9210 0.127 Uiso 1 1 calc R U . . .
H02S H 0.8392 0.5178 0.9724 0.127 Uiso 1 1 calc R U . . .
H02T H 0.7590 0.5390 0.9272 0.127 Uiso 1 1 calc R U . . .
C02S C 1.3015(10) 0.8606(4) 0.3707(3) 0.086(3) Uani 1 1 d . . . . .
H8 H 1.2033 0.8822 0.3729 0.128 Uiso 1 1 calc R U . . .
HF H 1.3071 0.8102 0.3544 0.128 Uiso 1 1 calc R U . . .
HG H 1.3662 0.8978 0.3532 0.128 Uiso 1 1 calc R U . . .
C02T C 1.2774(10) 0.9898(4) 0.4417(3) 0.085(3) Uani 1 1 d . . . . .
H9 H 1.3295 1.0083 0.4121 0.128 Uiso 1 1 calc R U . . .
HH H 1.2938 1.0251 0.4671 0.128 Uiso 1 1 calc R U . . .
HI H 1.1749 0.9894 0.4386 0.128 Uiso 1 1 calc R U . . .
C02Z C 0.8455(9) 0.1411(6) 0.8215(3) 0.082(3) Uani 1 1 d D . . . .
C031 C 0.2311(14) 0.2219(10) 1.1920(4) 0.138(6) Uani 1 1 d . . . . .
H031 H 0.2768 0.1825 1.2096 0.166 Uiso 1 1 calc R U . . .
C035 C 0.1351(11) 0.2014(7) 1.1604(3) 0.103(3) Uani 1 1 d . . . . .
H035 H 0.1138 0.1478 1.1563 0.123 Uiso 1 1 calc R U . . .
C036 C 0.2566(13) 0.2987(12) 1.1968(4) 0.143(6) Uani 1 1 d . . . . .
H036 H 0.3212 0.3127 1.2182 0.171 Uiso 1 1 calc R U . . .
C038 C 0.1016(10) 0.3377(6) 1.1417(3) 0.100(3) Uani 1 1 d . . . . .
H038 H 0.0563 0.3775 1.1243 0.121 Uiso 1 1 calc R U . . .
C03C C 0.8492(10) 0.1958(7) 0.7861(3) 0.112(4) Uani 1 1 d . . . . .
H03C H 0.8301 0.2497 0.7937 0.134 Uiso 1 1 calc R U . . .
C03D C 0.8805(13) 0.1754(9) 0.7385(3) 0.129(5) Uani 1 1 d D . . . .
H03A H 0.8879 0.2148 0.7143 0.154 Uiso 0.81(3) 1 calc R U P B 2
H03D H 0.8491 0.2076 0.7139 0.154 Uiso 0.19(3) 1 calc R U P B 1
C03H C 0.1942(13) 0.3575(9) 1.1723(4) 0.139(5) Uani 1 1 d . . . . .
H03H H 0.2151 0.4112 1.1765 0.167 Uiso 1 1 calc R U . . .
C4 C 0.900(3) 0.0977(13) 0.7280(7) 0.148(13) Uani 0.81(3) 1 d D . P B 2
H4 H 0.9228 0.0829 0.6961 0.177 Uiso 0.81(3) 1 calc R U P B 2
C0 C 0.858(2) 0.0608(9) 0.8098(5) 0.120(7) Uani 0.81(3) 1 d D . P B 2
H0 H 0.8459 0.0211 0.8338 0.144 Uiso 0.81(3) 1 calc R U P B 2
C2 C 0.887(3) 0.0401(13) 0.7629(5) 0.157(10) Uani 0.81(3) 1 d D . P B 2
H2 H 0.8983 -0.0140 0.7548 0.189 Uiso 0.81(3) 1 calc R U P B 2
C6B C 0.733(3) -0.0877(14) 1.1818(9) 0.100(7) Uani 0.392(8) 1 d . U P A 1
H6B H 0.8218 -0.0828 1.1626 0.120 Uiso 0.392(8) 1 calc R U P A 1
C7B C 0.7212(17) -0.1483(15) 1.2133(7) 0.116(3) Uani 0.392(8) 1 d D U P A 1
H7B H 0.7955 -0.1876 1.2128 0.140 Uiso 0.392(8) 1 calc R U P A 1
C3 C 0.7766(10) 0.8444(6) 0.6342(3) 0.090(3) Uani 1 1 d . . . . .
H3A H 0.8324 0.8831 0.6167 0.108 Uiso 1 1 calc R U . . .
C5 C 0.7389(9) 0.7058(7) 0.6528(3) 0.094(3) Uani 1 1 d . . . . .
H5A H 0.7677 0.6520 0.6487 0.113 Uiso 1 1 calc R U . . .
C8 C 0.6168(14) 0.7285(11) 0.6836(4) 0.152(7) Uani 1 1 d . . . . .
H8A H 0.5620 0.6890 0.7008 0.182 Uiso 1 1 calc R U . . .
C9 C 0.5759(14) 0.8067(13) 0.6891(4) 0.158(8) Uani 1 1 d . U . . .
H9A H 0.4922 0.8209 0.7094 0.190 Uiso 1 1 calc R U . . .
C10 C 0.6585(13) 0.8655(9) 0.6647(4) 0.135(5) Uani 1 1 d . U . . .
H10A H 0.6328 0.9196 0.6694 0.162 Uiso 1 1 calc R U . . .
C4A C 0.501(2) -0.0315(15) 1.2051(9) 0.098(6) Uani 0.392(8) 1 d . U P A 1
H4A H 0.4303 0.0094 1.2034 0.117 Uiso 0.392(8) 1 calc R U P A 1
C2A C 0.4914(17) -0.1002(11) 1.2379(10) 0.113(3) Uani 0.392(8) 1 d D U P A 1
H2A H 0.4006 -0.1087 1.2551 0.135 Uiso 0.392(8) 1 calc R U P A 1
C6 C 0.947(7) 0.079(3) 0.8108(19) 0.09(2) Uani 0.19(3) 1 d D U P B 1
H6 H 0.9825 0.0506 0.8361 0.109 Uiso 0.19(3) 1 calc R U P B 1
C7 C 0.997(11) 0.058(5) 0.765(2) 0.13(3) Uani 0.19(3) 1 d D U P B 1
H7 H 1.0551 0.0116 0.7583 0.159 Uiso 0.19(3) 1 calc R U P B 1
C11 C 0.958(11) 0.107(3) 0.729(3) 0.12(3) Uani 0.19(3) 1 d D U P B 1
H11 H 0.9859 0.0937 0.6977 0.140 Uiso 0.19(3) 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 O007 1.579(4) . ?
P001 O009 1.581(4) . ?
P001 O00D 1.467(4) . ?
P001 C01H 1.790(3) . ?
P002 O008 1.587(4) . ?
P002 O00B 1.596(4) . ?
P002 O00C 1.463(4) . ?
P002 C01V 1.767(4) . ?
P003 O00A 1.591(4) . ?
P003 O00G 1.587(4) . ?
P003 O00I 1.457(4) . ?
P003 C02G 1.790(5) . ?
P004 O00E 1.598(5) . ?
P004 O00F 1.587(5) . ?
P004 O00O 1.461(4) . ?
P004 C02D 1.755(4) . ?
P005 O00H 1.591(5) . ?
P005 O00J 1.583(5) . ?
P005 O00L 1.461(4) . ?
P005 C025 1.783(4) . ?
P006 O00K 1.455(5) . ?
P006 O00M 1.582(5) . ?
P006 O00N 1.590(5) . ?
P006 C02Z 1.778(8) . ?
O007 C00V 1.425(6) . ?
O008 C00X 1.420(6) . ?
O009 C019 1.432(7) . ?
O00A C01K 1.423(7) . ?
O00B C01Q 1.429(7) . ?
O00E C01B 1.429(7) . ?
O00F C01F 1.415(7) . ?
O00G C01I 1.412(7) . ?
O00H C01U 1.429(7) . ?
O00J C01X 1.419(8) . ?
O00M C01W 1.408(7) . ?
O00N C026 1.432(8) . ?
O00P C01Y 1.348(8) . ?
O00P C02O 1.415(9) . ?
O00Q C01R 1.367(8) . ?
O00Q C02I 1.391(8) . ?
O00R C01R 1.197(7) . ?
O00S C01Y 1.196(7) . ?
C00T C00U 1.395(8) . ?
C00T C00V 1.401(7) . ?
C00T C010 1.512(7) . ?
C00U C00X 1.390(8) . ?
C00U C016 1.527(7) . ?
C00V C00W 1.397(7) . ?
C00W C011 1.372(7) . ?
C00W C01C 1.504(7) . ?
C00X C011 1.386(7) . ?
C00Y C00Z 1.400(7) . ?
C00Y C010 1.533(7) . ?
C00Y C019 1.380(8) . ?
C00Z C013 1.519(8) . ?
C00Z C01B 1.399(8) . ?
C010 H01G 0.9900 . ?
C010 H01H 0.9900 . ?
C011 C01E 1.500(7) . ?
C012 C013 1.515(8) . ?
C012 C018 1.412(8) . ?
C012 C01F 1.403(8) . ?
C013 H01I 0.9900 . ?
C013 H01J 0.9900 . ?
C014 C01D 1.530(8) . ?
C014 C01J 1.404(8) . ?
C014 C01K 1.381(8) . ?
C015 C019 1.385(8) . ?
C015 C01L 1.398(8) . ?
C015 C01T 1.500(8) . ?
C016 H01K 0.9900 . ?
C016 H01L 0.9900 . ?
C016 C018 1.537(8) . ?
C017 C01A 1.414(8) . ?
C017 C01D 1.518(8) . ?
C017 C01I 1.392(9) . ?
C018 C01Q 1.368(8) . ?
C01A C01N 1.518(9) . ?
C01A C01W 1.403(9) . ?
C01B C01L 1.380(8) . ?
C01C H01M 0.9800 . ?
C01C H01N 0.9800 . ?
C01C H01O 0.9800 . ?
C01D H01A 0.9900 . ?
C01D H01B 0.9900 . ?
C01E H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01E H01R 0.9800 . ?
C01F C028 1.375(9) . ?
C01G C01K 1.385(8) . ?
C01G C01S 1.407(9) . ?
C01G C021 1.510(9) . ?
C01H C023 1.3900 . ?
C01H C02K 1.3900 . ?
C023 H023 0.9500 . ?
C023 C02C 1.3900 . ?
C02C H02V 0.9500 . ?
C02C C02L 1.3900 . ?
C02L H02W 0.9500 . ?
C02L C02V 1.3900 . ?
C02V H02Z 0.9500 . ?
C02V C02K 1.3900 . ?
C02K H02 0.9500 . ?
C01I C020 1.391(8) . ?
C01J C01M 1.525(8) . ?
C01J C01U 1.393(8) . ?
C01L C02F 1.506(8) . ?
C01M H01C 0.9900 . ?
C01M H01D 0.9900 . ?
C01M C01O 1.528(8) . ?
C01N H01E 0.9900 . ?
C01N H01F 0.9900 . ?
C01N C01P 1.534(9) . ?
C01O C01P 1.402(9) . ?
C01O C01X 1.392(9) . ?
C01P C026 1.389(9) . ?
C01Q C02A 1.403(8) . ?
C01R C024 1.465(9) . ?
C01S C01U 1.375(9) . ?
C01S C02E 1.508(8) . ?
C01T H01S 0.9800 . ?
C01T H01T 0.9800 . ?
C01T H01U 0.9800 . ?
C01V C02M 1.3900 . ?
C01V C034 1.3900 . ?
C02M H1 0.9500 . ?
C02M C039 1.3900 . ?
C039 H039 0.9500 . ?
C039 C037 1.3900 . ?
C037 H037 0.9500 . ?
C037 C03E 1.3900 . ?
C03E H03E 0.9500 . ?
C03E C034 1.3900 . ?
C034 H034 0.9500 . ?
C01W C022 1.394(9) . ?
C01X C01Z 1.383(9) . ?
C01Y C02B 1.485(9) . ?
C01Z C02J 1.390(10) . ?
C01Z C02Q 1.510(10) . ?
C020 C022 1.376(9) . ?
C020 C029 1.506(9) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 C027 1.499(9) . ?
C024 H12 0.9800 . ?
C024 H 0.9800 . ?
C024 HA 0.9800 . ?
C025 C02N 1.3900 . ?
C025 C02H 1.3900 . ?
C02N H02N 0.9500 . ?
C02N C02X 1.3900 . ?
C02X H02X 0.9500 . ?
C02X C02Y 1.3900 . ?
C02Y H02Y 0.9500 . ?
C02Y C02U 1.3900 . ?
C02U H02U 0.9500 . ?
C02U C02H 1.3900 . ?
C02H H02H 0.9500 . ?
C026 C02J 1.381(10) . ?
C027 H02D 0.9800 . ?
C027 H02E 0.9800 . ?
C027 H02F 0.9800 . ?
C028 C02A 1.407(9) . ?
C028 C02T 1.506(9) . ?
C029 H02G 0.9800 . ?
C029 H02I 0.9800 . ?
C029 H02J 0.9800 . ?
C02A C02S 1.497(9) . ?
C02B H10 0.9800 . ?
C02B HB 0.9800 . ?
C02B HC 0.9800 . ?
C02D C02R 1.3900 . ?
C02D C033 1.3900 . ?
C02R H3 0.9500 . ?
C02R C03B 1.3900 . ?
C03B H03B 0.9500 . ?
C03B C032 1.3900 . ?
C032 H032 0.9500 . ?
C032 C03G 1.3900 . ?
C03G H03G 0.9500 . ?
C03G C033 1.3900 . ?
C033 H033 0.9500 . ?
C02E H02K 0.9800 . ?
C02E H02L 0.9800 . ?
C02E H02M 0.9800 . ?
C02F H5 0.9800 . ?
C02F HD 0.9800 . ?
C02F HE 0.9800 . ?
C02G C4B 1.3900 . ?
C02G C6A 1.3900 . ?
C02G C6B 1.24(2) . ?
C02G C4A 1.45(2) . ?
C4B H4B 0.9500 . ?
C4B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C1 1.3900 . ?
C1 H1B 0.9500 . ?
C1 H1A 0.9500 . ?
C1 C7A 1.3900 . ?
C1 C7B 1.3950(11) . ?
C1 C2A 1.3951(11) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C02I C3 1.398(11) . ?
C02I C5 1.335(11) . ?
C02J C02P 1.500(9) . ?
C02O C035 1.348(12) . ?
C02O C038 1.370(12) . ?
C02P H02O 0.9800 . ?
C02P H02P 0.9800 . ?
C02P H02Q 0.9800 . ?
C02Q H02R 0.9800 . ?
C02Q H02S 0.9800 . ?
C02Q H02T 0.9800 . ?
C02S H8 0.9800 . ?
C02S HF 0.9800 . ?
C02S HG 0.9800 . ?
C02T H9 0.9800 . ?
C02T HH 0.9800 . ?
C02T HI 0.9800 . ?
C02Z C03C 1.356(13) . ?
C02Z C0 1.406(15) . ?
C02Z C6 1.41(2) . ?
C031 H031 0.9500 . ?
C031 C035 1.406(16) . ?
C031 C036 1.343(18) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03H 1.363(18) . ?
C038 H038 0.9500 . ?
C038 C03H 1.358(13) . ?
C03C H03C 0.9500 . ?
C03C C03D 1.406(13) . ?
C03D H03A 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C4 1.36(2) . ?
C03D C11 1.36(3) . ?
C03H H03H 0.9500 . ?
C4 H4 0.9500 . ?
C4 C2 1.38(2) . ?
C0 H0 0.9500 . ?
C0 C2 1.387(14) . ?
C2 H2 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.35(3) . ?
C7B H7B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C10 1.376(12) . ?
C5 H5A 0.9500 . ?
C5 C8 1.414(15) . ?
C8 H8A 0.9500 . ?
C8 C9 1.38(2) . ?
C9 H9A 0.9500 . ?
C9 C10 1.406(19) . ?
C10 H10A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C2A 1.48(3) . ?
C2A H2A 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C11 1.38(3) . ?
C11 H11 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
O007 P001 O009 104.8(2) . . ?
O007 P001 C01H 101.8(2) . . ?
O009 P001 C01H 101.4(2) . . ?
O00D P001 O007 114.9(2) . . ?
O00D P001 O009 115.0(2) . . ?
O00D P001 C01H 117.0(2) . . ?
O008 P002 O00B 103.8(2) . . ?
O008 P002 C01V 102.4(2) . . ?
O00B P002 C01V 103.8(2) . . ?
O00C P002 O008 115.3(2) . . ?
O00C P002 O00B 114.7(2) . . ?
O00C P002 C01V 115.2(2) . . ?
O00A P003 C02G 103.7(3) . . ?
O00G P003 O00A 102.6(2) . . ?
O00G P003 C02G 103.5(3) . . ?
O00I P003 O00A 115.3(2) . . ?
O00I P003 O00G 115.7(3) . . ?
O00I P003 C02G 114.4(3) . . ?
O00E P004 C02D 103.1(2) . . ?
O00F P004 O00E 103.0(2) . . ?
O00F P004 C02D 103.5(2) . . ?
O00O P004 O00E 116.0(3) . . ?
O00O P004 O00F 114.3(3) . . ?
O00O P004 C02D 115.3(3) . . ?
O00H P005 C025 102.9(3) . . ?
O00J P005 O00H 103.1(2) . . ?
O00J P005 C025 103.1(2) . . ?
O00L P005 O00H 115.1(3) . . ?
O00L P005 O00J 115.4(3) . . ?
O00L P005 C025 115.5(3) . . ?
O00K P006 O00M 115.1(3) . . ?
O00K P006 O00N 114.7(3) . . ?
O00K P006 C02Z 116.6(3) . . ?
O00M P006 O00N 104.4(3) . . ?
O00M P006 C02Z 102.3(4) . . ?
O00N P006 C02Z 101.8(4) . . ?
C00V O007 P001 121.5(3) . . ?
C00X O008 P002 122.1(3) . . ?
C019 O009 P001 122.5(3) . . ?
C01K O00A P003 120.8(4) . . ?
C01Q O00B P002 118.9(4) . . ?
C01B O00E P004 120.1(4) . . ?
C01F O00F P004 119.4(4) . . ?
C01I O00G P003 119.9(3) . . ?
C01U O00H P005 119.7(4) . . ?
C01X O00J P005 120.1(4) . . ?
C01W O00M P006 123.3(4) . . ?
C026 O00N P006 120.5(4) . . ?
C01Y O00P C02O 118.3(5) . . ?
C01R O00Q C02I 118.1(5) . . ?
C00U C00T C00V 116.7(5) . . ?
C00U C00T C010 124.0(5) . . ?
C00V C00T C010 119.3(5) . . ?
C00T C00U C016 122.7(5) . . ?
C00X C00U C00T 117.6(5) . . ?
C00X C00U C016 119.6(5) . . ?
C00T C00V O007 118.0(5) . . ?
C00W C00V O007 116.7(5) . . ?
C00W C00V C00T 125.1(5) . . ?
C00V C00W C01C 121.1(5) . . ?
C011 C00W C00V 117.3(5) . . ?
C011 C00W C01C 121.5(5) . . ?
C00U C00X O008 118.5(5) . . ?
C011 C00X O008 116.3(5) . . ?
C011 C00X C00U 125.1(5) . . ?
C00Z C00Y C010 122.7(5) . . ?
C019 C00Y C00Z 116.9(5) . . ?
C019 C00Y C010 120.3(5) . . ?
C00Y C00Z C013 123.7(5) . . ?
C01B C00Z C00Y 116.4(5) . . ?
C01B C00Z C013 119.7(5) . . ?
C00T C010 C00Y 114.5(4) . . ?
C00T C010 H01G 108.6 . . ?
C00T C010 H01H 108.6 . . ?
C00Y C010 H01G 108.6 . . ?
C00Y C010 H01H 108.6 . . ?
H01G C010 H01H 107.6 . . ?
C00W C011 C00X 118.1(5) . . ?
C00W C011 C01E 121.5(5) . . ?
C00X C011 C01E 120.3(5) . . ?
C018 C012 C013 124.0(5) . . ?
C01F C012 C013 119.8(5) . . ?
C01F C012 C018 116.1(6) . . ?
C00Z C013 H01I 108.0 . . ?
C00Z C013 H01J 108.0 . . ?
C012 C013 C00Z 117.0(5) . . ?
C012 C013 H01I 108.0 . . ?
C012 C013 H01J 108.0 . . ?
H01I C013 H01J 107.3 . . ?
C01J C014 C01D 123.6(5) . . ?
C01K C014 C01D 119.4(6) . . ?
C01K C014 C01J 116.9(5) . . ?
C019 C015 C01L 116.7(5) . . ?
C019 C015 C01T 121.4(5) . . ?
C01L C015 C01T 121.8(5) . . ?
C00U C016 H01K 108.1 . . ?
C00U C016 H01L 108.1 . . ?
C00U C016 C018 116.9(4) . . ?
H01K C016 H01L 107.3 . . ?
C018 C016 H01K 108.1 . . ?
C018 C016 H01L 108.1 . . ?
C01A C017 C01D 122.4(6) . . ?
C01I C017 C01A 117.5(6) . . ?
C01I C017 C01D 120.1(6) . . ?
C012 C018 C016 121.6(5) . . ?
C01Q C018 C012 118.2(5) . . ?
C01Q C018 C016 120.1(5) . . ?
C00Y C019 O009 118.0(5) . . ?
C00Y C019 C015 126.6(5) . . ?
C015 C019 O009 115.1(5) . . ?
C017 C01A C01N 123.2(6) . . ?
C01W C01A C017 116.5(6) . . ?
C01W C01A C01N 120.2(6) . . ?
C00Z C01B O00E 118.4(5) . . ?
C01L C01B O00E 115.2(5) . . ?
C01L C01B C00Z 126.3(5) . . ?
C00W C01C H01M 109.5 . . ?
C00W C01C H01N 109.5 . . ?
C00W C01C H01O 109.5 . . ?
H01M C01C H01N 109.5 . . ?
H01M C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
C014 C01D H01A 108.5 . . ?
C014 C01D H01B 108.5 . . ?
C017 C01D C014 115.1(5) . . ?
C017 C01D H01A 108.5 . . ?
C017 C01D H01B 108.5 . . ?
H01A C01D H01B 107.5 . . ?
C011 C01E H01P 109.5 . . ?
C011 C01E H01Q 109.5 . . ?
C011 C01E H01R 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
H01P C01E H01R 109.5 . . ?
H01Q C01E H01R 109.5 . . ?
C012 C01F O00F 118.4(6) . . ?
C028 C01F O00F 115.8(5) . . ?
C028 C01F C012 125.8(6) . . ?
C01K C01G C01S 116.9(6) . . ?
C01K C01G C021 121.0(6) . . ?
C01S C01G C021 122.2(6) . . ?
C023 C01H P001 120.6(2) . . ?
C023 C01H C02K 120.0 . . ?
C02K C01H P001 119.3(2) . . ?
C01H C023 H023 120.0 . . ?
C01H C023 C02C 120.0 . . ?
C02C C023 H023 120.0 . . ?
C023 C02C H02V 120.0 . . ?
C023 C02C C02L 120.0 . . ?
C02L C02C H02V 120.0 . . ?
C02C C02L H02W 120.0 . . ?
C02V C02L C02C 120.0 . . ?
C02V C02L H02W 120.0 . . ?
C02L C02V H02Z 120.0 . . ?
C02L C02V C02K 120.0 . . ?
C02K C02V H02Z 120.0 . . ?
C01H C02K H02 120.0 . . ?
C02V C02K C01H 120.0 . . ?
C02V C02K H02 120.0 . . ?
C017 C01I O00G 118.4(5) . . ?
C020 C01I O00G 116.5(6) . . ?
C020 C01I C017 125.0(6) . . ?
C014 C01J C01M 123.3(6) . . ?
C01U C01J C014 117.0(6) . . ?
C01U C01J C01M 119.7(6) . . ?
C014 C01K O00A 118.4(5) . . ?
C014 C01K C01G 126.1(6) . . ?
C01G C01K O00A 115.4(6) . . ?
C015 C01L C02F 121.8(6) . . ?
C01B C01L C015 117.0(5) . . ?
C01B C01L C02F 121.3(5) . . ?
C01J C01M H01C 108.2 . . ?
C01J C01M H01D 108.2 . . ?
C01J C01M C01O 116.5(5) . . ?
H01C C01M H01D 107.3 . . ?
C01O C01M H01C 108.2 . . ?
C01O C01M H01D 108.2 . . ?
C01A C01N H01E 108.1 . . ?
C01A C01N H01F 108.1 . . ?
C01A C01N C01P 116.9(5) . . ?
H01E C01N H01F 107.3 . . ?
C01P C01N H01E 108.1 . . ?
C01P C01N H01F 108.1 . . ?
C01P C01O C01M 123.3(6) . . ?
C01X C01O C01M 119.8(6) . . ?
C01X C01O C01P 116.9(6) . . ?
C01O C01P C01N 123.4(6) . . ?
C026 C01P C01N 119.3(6) . . ?
C026 C01P C01O 117.2(6) . . ?
C018 C01Q O00B 119.7(5) . . ?
C018 C01Q C02A 125.5(6) . . ?
C02A C01Q O00B 114.5(6) . . ?
O00Q C01R C024 109.4(6) . . ?
O00R C01R O00Q 122.1(6) . . ?
O00R C01R C024 128.4(7) . . ?
C01G C01S C02E 121.1(6) . . ?
C01U C01S C01G 117.2(6) . . ?
C01U C01S C02E 121.7(6) . . ?
C015 C01T H01S 109.5 . . ?
C015 C01T H01T 109.5 . . ?
C015 C01T H01U 109.5 . . ?
H01S C01T H01T 109.5 . . ?
H01S C01T H01U 109.5 . . ?
H01T C01T H01U 109.5 . . ?
C01J C01U O00H 118.3(6) . . ?
C01S C01U O00H 115.8(5) . . ?
C01S C01U C01J 125.9(6) . . ?
C02M C01V P002 123.0(3) . . ?
C02M C01V C034 120.0 . . ?
C034 C01V P002 117.0(3) . . ?
C01V C02M H1 120.0 . . ?
C01V C02M C039 120.0 . . ?
C039 C02M H1 120.0 . . ?
C02M C039 H039 120.0 . . ?
C037 C039 C02M 120.0 . . ?
C037 C039 H039 120.0 . . ?
C039 C037 H037 120.0 . . ?
C03E C037 C039 120.0 . . ?
C03E C037 H037 120.0 . . ?
C037 C03E H03E 120.0 . . ?
C037 C03E C034 120.0 . . ?
C034 C03E H03E 120.0 . . ?
C01V C034 H034 120.0 . . ?
C03E C034 C01V 120.0 . . ?
C03E C034 H034 120.0 . . ?
C01A C01W O00M 118.0(6) . . ?
C022 C01W O00M 116.8(6) . . ?
C022 C01W C01A 124.9(6) . . ?
C01O C01X O00J 119.0(6) . . ?
C01Z C01X O00J 115.9(6) . . ?
C01Z C01X C01O 125.0(7) . . ?
O00P C01Y C02B 111.3(6) . . ?
O00S C01Y O00P 122.9(6) . . ?
O00S C01Y C02B 125.7(7) . . ?
C01X C01Z C02J 118.3(7) . . ?
C01X C01Z C02Q 120.8(7) . . ?
C02J C01Z C02Q 120.9(7) . . ?
C01I C020 C029 120.8(6) . . ?
C022 C020 C01I 118.0(6) . . ?
C022 C020 C029 121.2(6) . . ?
C01G C021 H02A 109.5 . . ?
C01G C021 H02B 109.5 . . ?
C01G C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01W C022 C027 119.9(7) . . ?
C020 C022 C01W 118.0(6) . . ?
C020 C022 C027 122.1(7) . . ?
C01R C024 H12 109.5 . . ?
C01R C024 H 109.5 . . ?
C01R C024 HA 109.5 . . ?
H12 C024 H 109.5 . . ?
H12 C024 HA 109.5 . . ?
H C024 HA 109.5 . . ?
C02N C025 P005 117.4(3) . . ?
C02N C025 C02H 120.0 . . ?
C02H C025 P005 122.4(3) . . ?
C025 C02N H02N 120.0 . . ?
C02X C02N C025 120.0 . . ?
C02X C02N H02N 120.0 . . ?
C02N C02X H02X 120.0 . . ?
C02N C02X C02Y 120.0 . . ?
C02Y C02X H02X 120.0 . . ?
C02X C02Y H02Y 120.0 . . ?
C02X C02Y C02U 120.0 . . ?
C02U C02Y H02Y 120.0 . . ?
C02Y C02U H02U 120.0 . . ?
C02H C02U C02Y 120.0 . . ?
C02H C02U H02U 120.0 . . ?
C025 C02H H02H 120.0 . . ?
C02U C02H C025 120.0 . . ?
C02U C02H H02H 120.0 . . ?
C01P C026 O00N 118.5(7) . . ?
C02J C026 O00N 115.5(6) . . ?
C02J C026 C01P 125.8(7) . . ?
C022 C027 H02D 109.5 . . ?
C022 C027 H02E 109.5 . . ?
C022 C027 H02F 109.5 . . ?
H02D C027 H02E 109.5 . . ?
H02D C027 H02F 109.5 . . ?
H02E C027 H02F 109.5 . . ?
C01F C028 C02A 117.7(6) . . ?
C01F C028 C02T 120.5(6) . . ?
C02A C028 C02T 121.7(7) . . ?
C020 C029 H02G 109.5 . . ?
C020 C029 H02I 109.5 . . ?
C020 C029 H02J 109.5 . . ?
H02G C029 H02I 109.5 . . ?
H02G C029 H02J 109.5 . . ?
H02I C029 H02J 109.5 . . ?
C01Q C02A C028 116.7(6) . . ?
C01Q C02A C02S 121.0(6) . . ?
C028 C02A C02S 122.4(6) . . ?
C01Y C02B H10 109.5 . . ?
C01Y C02B HB 109.5 . . ?
C01Y C02B HC 109.5 . . ?
H10 C02B HB 109.5 . . ?
H10 C02B HC 109.5 . . ?
HB C02B HC 109.5 . . ?
C02R C02D P004 122.8(3) . . ?
C02R C02D C033 120.0 . . ?
C033 C02D P004 117.2(3) . . ?
C02D C02R H3 120.0 . . ?
C03B C02R C02D 120.0 . . ?
C03B C02R H3 120.0 . . ?
C02R C03B H03B 120.0 . . ?
C032 C03B C02R 120.0 . . ?
C032 C03B H03B 120.0 . . ?
C03B C032 H032 120.0 . . ?
C03B C032 C03G 120.0 . . ?
C03G C032 H032 120.0 . . ?
C032 C03G H03G 120.0 . . ?
C033 C03G C032 120.0 . . ?
C033 C03G H03G 120.0 . . ?
C02D C033 H033 120.0 . . ?
C03G C033 C02D 120.0 . . ?
C03G C033 H033 120.0 . . ?
C01S C02E H02K 109.5 . . ?
C01S C02E H02L 109.5 . . ?
C01S C02E H02M 109.5 . . ?
H02K C02E H02L 109.5 . . ?
H02K C02E H02M 109.5 . . ?
H02L C02E H02M 109.5 . . ?
C01L C02F H5 109.5 . . ?
C01L C02F HD 109.5 . . ?
C01L C02F HE 109.5 . . ?
H5 C02F HD 109.5 . . ?
H5 C02F HE 109.5 . . ?
HD C02F HE 109.5 . . ?
C4B C02G P003 122.2(4) . . ?
C4B C02G C6A 120.0 . . ?
C6A C02G P003 117.8(4) . . ?
C6B C02G P003 120.2(13) . . ?
C6B C02G C4A 125.3(16) . . ?
C4A C02G P003 114.3(10) . . ?
C02G C4B H4B 120.0 . . ?
C02G C4B C2B 120.0 . . ?
C2B C4B H4B 120.0 . . ?
C4B C2B H2B 120.0 . . ?
C4B C2B C1 120.0 . . ?
C1 C2B H2B 120.0 . . ?
C2B C1 H1B 120.0 . . ?
C2B C1 C7A 120.0 . . ?
C7A C1 H1B 120.0 . . ?
C7B C1 H1A 123.5 . . ?
C7B C1 C2A 113.0(15) . . ?
C2A C1 H1A 123.5 . . ?
C1 C7A H7A 120.0 . . ?
C6A C7A C1 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C02G C6A H6A 120.0 . . ?
C7A C6A C02G 120.0 . . ?
C7A C6A H6A 120.0 . . ?
O00Q C02I C3 115.7(8) . . ?
C5 C02I O00Q 119.1(8) . . ?
C5 C02I C3 125.1(9) . . ?
C01Z C02J C02P 122.1(7) . . ?
C026 C02J C01Z 116.7(6) . . ?
C026 C02J C02P 121.1(7) . . ?
C035 C02O O00P 119.8(9) . . ?
C035 C02O C038 122.3(9) . . ?
C038 C02O O00P 117.9(8) . . ?
C02J C02P H02O 109.5 . . ?
C02J C02P H02P 109.5 . . ?
C02J C02P H02Q 109.5 . . ?
H02O C02P H02P 109.5 . . ?
H02O C02P H02Q 109.5 . . ?
H02P C02P H02Q 109.5 . . ?
C01Z C02Q H02R 109.5 . . ?
C01Z C02Q H02S 109.5 . . ?
C01Z C02Q H02T 109.5 . . ?
H02R C02Q H02S 109.5 . . ?
H02R C02Q H02T 109.5 . . ?
H02S C02Q H02T 109.5 . . ?
C02A C02S H8 109.5 . . ?
C02A C02S HF 109.5 . . ?
C02A C02S HG 109.5 . . ?
H8 C02S HF 109.5 . . ?
H8 C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
C028 C02T H9 109.5 . . ?
C028 C02T HH 109.5 . . ?
C028 C02T HI 109.5 . . ?
H9 C02T HH 109.5 . . ?
H9 C02T HI 109.5 . . ?
HH C02T HI 109.5 . . ?
C03C C02Z P006 122.5(8) . . ?
C03C C02Z C0 118.6(9) . . ?
C03C C02Z C6 112(2) . . ?
C0 C02Z P006 118.8(9) . . ?
C6 C02Z P006 115(3) . . ?
C035 C031 H031 120.9 . . ?
C036 C031 H031 120.9 . . ?
C036 C031 C035 118.3(14) . . ?
C02O C035 C031 118.3(12) . . ?
C02O C035 H035 120.8 . . ?
C031 C035 H035 120.8 . . ?
C031 C036 H036 118.4 . . ?
C031 C036 C03H 123.1(15) . . ?
C03H C036 H036 118.4 . . ?
C02O C038 H038 120.3 . . ?
C03H C038 C02O 119.4(11) . . ?
C03H C038 H038 120.3 . . ?
C02Z C03C H03C 119.0 . . ?
C02Z C03C C03D 122.0(12) . . ?
C03D C03C H03C 119.0 . . ?
C03C C03D H03A 120.9 . . ?
C03C C03D H03D 121.6 . . ?
C4 C03D C03C 118.3(14) . . ?
C4 C03D H03A 120.9 . . ?
C11 C03D C03C 117(4) . . ?
C11 C03D H03D 121.6 . . ?
C036 C03H H03H 120.7 . . ?
C038 C03H C036 118.6(13) . . ?
C038 C03H H03H 120.7 . . ?
C03D C4 H4 119.4 . . ?
C03D C4 C2 121.2(16) . . ?
C2 C4 H4 119.4 . . ?
C02Z C0 H0 120.3 . . ?
C2 C0 C02Z 119.3(15) . . ?
C2 C0 H0 120.3 . . ?
C4 C2 C0 120.2(18) . . ?
C4 C2 H2 119.9 . . ?
C0 C2 H2 119.9 . . ?
C02G C6B H6B 117.6 . . ?
C02G C6B C7B 125(2) . . ?
C7B C6B H6B 117.6 . . ?
C1 C7B H7B 119.6 . . ?
C6B C7B C1 121(2) . . ?
C6B C7B H7B 119.6 . . ?
C02I C3 H3A 121.2 . . ?
C10 C3 C02I 117.6(11) . . ?
C10 C3 H3A 121.2 . . ?
C02I C5 H5A 121.7 . . ?
C02I C5 C8 116.6(12) . . ?
C8 C5 H5A 121.7 . . ?
C5 C8 H8A 119.4 . . ?
C9 C8 C5 121.1(15) . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 H9A 120.1 . . ?
C8 C9 C10 119.7(13) . . ?
C10 C9 H9A 120.1 . . ?
C3 C10 C9 119.9(13) . . ?
C3 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C02G C4A H4A 126.3 . . ?
C2A C4A C02G 107.4(18) . . ?
C2A C4A H4A 126.3 . . ?
C1 C2A H2A 116.4 . . ?
C4A C2A C1 127.3(19) . . ?
C4A C2A H2A 116.4 . . ?
C02Z C6 H6 118.4 . . ?
C7 C6 C02Z 123(5) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 H7 121.9 . . ?
C11 C7 C6 116(7) . . ?
C11 C7 H7 121.9 . . ?
C03D C11 C7 122(7) . . ?
C03D C11 H11 118.8 . . ?
C7 C11 H11 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O007 C00V C00T 84.5(5) . . . . ?
P001 O007 C00V C00W -99.7(5) . . . . ?
P001 O009 C019 C00Y -82.3(6) . . . . ?
P001 O009 C019 C015 102.5(5) . . . . ?
P001 C01H C023 C02C 176.5(4) . . . . ?
P001 C01H C02K C02V -176.5(4) . . . . ?
P002 O008 C00X C00U -81.5(6) . . . . ?
P002 O008 C00X C011 102.8(5) . . . . ?
P002 O00B C01Q C018 80.0(6) . . . . ?
P002 O00B C01Q C02A -105.1(5) . . . . ?
P002 C01V C02M C039 179.8(4) . . . . ?
P002 C01V C034 C03E -179.8(4) . . . . ?
P003 O00A C01K C014 85.1(6) . . . . ?
P003 O00A C01K C01G -98.7(6) . . . . ?
P003 O00G C01I C017 -84.2(6) . . . . ?
P003 O00G C01I C020 99.4(5) . . . . ?
P003 C02G C4B C2B -179.7(5) . . . . ?
P003 C02G C6A C7A 179.7(5) . . . . ?
P003 C02G C6B C7B -178(2) . . . . ?
P003 C02G C4A C2A 177.4(14) . . . . ?
P004 O00E C01B C00Z 79.5(6) . . . . ?
P004 O00E C01B C01L -105.2(5) . . . . ?
P004 O00F C01F C012 -79.4(6) . . . . ?
P004 O00F C01F C028 102.8(6) . . . . ?
P004 C02D C02R C03B -176.7(4) . . . . ?
P004 C02D C033 C03G 176.9(4) . . . . ?
P005 O00H C01U C01J -82.7(6) . . . . ?
P005 O00H C01U C01S 100.0(6) . . . . ?
P005 O00J C01X C01O 80.3(6) . . . . ?
P005 O00J C01X C01Z -103.4(6) . . . . ?
P005 C025 C02N C02X -175.1(3) . . . . ?
P005 C025 C02H C02U 174.8(4) . . . . ?
P006 O00M C01W C01A 81.4(6) . . . . ?
P006 O00M C01W C022 -103.5(6) . . . . ?
P006 O00N C026 C01P -82.2(7) . . . . ?
P006 O00N C026 C02J 102.2(6) . . . . ?
P006 C02Z C03C C03D 175.7(8) . . . . ?
P006 C02Z C0 C2 -176.5(11) . . . . ?
P006 C02Z C6 C7 -171(6) . . . . ?
O007 P001 O009 C019 89.1(4) . . . . ?
O007 P001 C01H C023 137.9(3) . . . . ?
O007 P001 C01H C02K -45.6(3) . . . . ?
O007 C00V C00W C011 -172.7(4) . . . . ?
O007 C00V C00W C01C 5.1(7) . . . . ?
O008 P002 O00B C01Q -93.0(4) . . . . ?
O008 P002 C01V C02M -91.8(4) . . . . ?
O008 P002 C01V C034 88.0(4) . . . . ?
O008 C00X C011 C00W 173.2(5) . . . . ?
O008 C00X C011 C01E -5.1(8) . . . . ?
O009 P001 O007 C00V -90.0(4) . . . . ?
O009 P001 C01H C023 29.9(3) . . . . ?
O009 P001 C01H C02K -153.5(3) . . . . ?
O00A P003 O00G C01I 92.8(5) . . . . ?
O00A P003 C02G C4B 79.5(5) . . . . ?
O00A P003 C02G C6A -100.2(5) . . . . ?
O00A P003 C02G C6B -155.8(15) . . . . ?
O00A P003 C02G C4A 20.0(12) . . . . ?
O00B P002 O008 C00X 94.8(4) . . . . ?
O00B P002 C01V C02M 16.0(4) . . . . ?
O00B P002 C01V C034 -164.2(3) . . . . ?
O00B C01Q C02A C028 -175.4(6) . . . . ?
O00B C01Q C02A C02S 5.4(10) . . . . ?
O00C P002 O008 C00X -31.5(5) . . . . ?
O00C P002 O00B C01Q 33.7(5) . . . . ?
O00C P002 C01V C02M 142.2(4) . . . . ?
O00C P002 C01V C034 -38.0(4) . . . . ?
O00D P001 O007 C00V 37.3(5) . . . . ?
O00D P001 O009 C019 -38.1(5) . . . . ?
O00D P001 C01H C023 -96.0(3) . . . . ?
O00D P001 C01H C02K 80.5(3) . . . . ?
O00E P004 O00F C01F 97.0(5) . . . . ?
O00E P004 C02D C02R 24.0(4) . . . . ?
O00E P004 C02D C033 -152.8(3) . . . . ?
O00E C01B C01L C015 -176.1(5) . . . . ?
O00E C01B C01L C02F 4.1(8) . . . . ?
O00F P004 O00E C01B -96.5(4) . . . . ?
O00F P004 C02D C02R -83.0(4) . . . . ?
O00F P004 C02D C033 100.2(4) . . . . ?
O00F C01F C028 C02A 178.2(6) . . . . ?
O00F C01F C028 C02T 0.5(10) . . . . ?
O00G P003 O00A C01K -93.3(4) . . . . ?
O00G P003 C02G C4B -27.3(6) . . . . ?
O00G P003 C02G C6A 152.9(5) . . . . ?
O00G P003 C02G C6B 97.4(15) . . . . ?
O00G P003 C02G C4A -86.9(12) . . . . ?
O00G C01I C020 C022 174.5(5) . . . . ?
O00G C01I C020 C029 -4.5(8) . . . . ?
O00H P005 O00J C01X -95.0(5) . . . . ?
O00H P005 C025 C02N 169.8(3) . . . . ?
O00H P005 C025 C02H -5.2(3) . . . . ?
O00I P003 O00A C01K 33.4(5) . . . . ?
O00I P003 O00G C01I -33.7(5) . . . . ?
O00I P003 C02G C4B -154.1(5) . . . . ?
O00I P003 C02G C6A 26.2(6) . . . . ?
O00I P003 C02G C6B -29.3(16) . . . . ?
O00I P003 C02G C4A 146.4(12) . . . . ?
O00J P005 O00H C01U 95.6(4) . . . . ?
O00J P005 C025 C02N -83.3(3) . . . . ?
O00J P005 C025 C02H 101.8(3) . . . . ?
O00J C01X C01Z C02J -176.9(6) . . . . ?
O00J C01X C01Z C02Q 2.3(9) . . . . ?
O00K P006 O00M C01W 34.9(6) . . . . ?
O00K P006 O00N C026 -34.8(6) . . . . ?
O00K P006 C02Z C03C -92.7(8) . . . . ?
O00K P006 C02Z C0 90.1(12) . . . . ?
O00K P006 C02Z C6 48(4) . . . . ?
O00L P005 O00H C01U -30.9(5) . . . . ?
O00L P005 O00J C01X 31.3(5) . . . . ?
O00L P005 C025 C02N 43.6(4) . . . . ?
O00L P005 C025 C02H -131.4(3) . . . . ?
O00M P006 O00N C026 92.2(5) . . . . ?
O00M P006 C02Z C03C 140.7(8) . . . . ?
O00M P006 C02Z C0 -36.4(12) . . . . ?
O00M P006 C02Z C6 -79(4) . . . . ?
O00M C01W C022 C020 -172.2(5) . . . . ?
O00M C01W C022 C027 7.0(8) . . . . ?
O00N P006 O00M C01W -91.8(5) . . . . ?
O00N P006 C02Z C03C 32.9(8) . . . . ?
O00N P006 C02Z C0 -144.2(12) . . . . ?
O00N P006 C02Z C6 174(4) . . . . ?
O00N C026 C02J C01Z 174.3(6) . . . . ?
O00N C026 C02J C02P -2.1(10) . . . . ?
O00O P004 O00E C01B 29.0(5) . . . . ?
O00O P004 O00F C01F -29.6(5) . . . . ?
O00O P004 C02D C02R 151.4(4) . . . . ?
O00O P004 C02D C033 -25.4(4) . . . . ?
O00P C02O C035 C031 -178.1(8) . . . . ?
O00P C02O C038 C03H 178.0(8) . . . . ?
O00Q C02I C3 C10 -176.3(7) . . . . ?
O00Q C02I C5 C8 177.0(7) . . . . ?
C00T C00U C00X O008 -173.1(4) . . . . ?
C00T C00U C00X C011 2.1(8) . . . . ?
C00T C00U C016 C018 -97.4(6) . . . . ?
C00T C00V C00W C011 2.6(8) . . . . ?
C00T C00V C00W C01C -179.5(5) . . . . ?
C00U C00T C00V O007 172.7(4) . . . . ?
C00U C00T C00V C00W -2.6(8) . . . . ?
C00U C00T C010 C00Y 93.7(6) . . . . ?
C00U C00X C011 C00W -2.2(8) . . . . ?
C00U C00X C011 C01E 179.6(5) . . . . ?
C00U C016 C018 C012 93.7(6) . . . . ?
C00U C016 C018 C01Q -90.3(7) . . . . ?
C00V C00T C00U C00X 0.2(7) . . . . ?
C00V C00T C00U C016 -176.0(5) . . . . ?
C00V C00T C010 C00Y -88.3(6) . . . . ?
C00V C00W C011 C00X -0.2(8) . . . . ?
C00V C00W C011 C01E 178.0(5) . . . . ?
C00X C00U C016 C018 86.5(6) . . . . ?
C00Y C00Z C013 C012 97.0(7) . . . . ?
C00Y C00Z C01B O00E 173.7(5) . . . . ?
C00Y C00Z C01B C01L -1.0(9) . . . . ?
C00Z C00Y C010 C00T -93.8(6) . . . . ?
C00Z C00Y C019 O009 -173.1(5) . . . . ?
C00Z C00Y C019 C015 1.4(9) . . . . ?
C00Z C01B C01L C015 -1.2(9) . . . . ?
C00Z C01B C01L C02F 179.0(6) . . . . ?
C010 C00T C00U C00X 178.2(5) . . . . ?
C010 C00T C00U C016 2.0(8) . . . . ?
C010 C00T C00V O007 -5.4(7) . . . . ?
C010 C00T C00V C00W 179.3(5) . . . . ?
C010 C00Y C00Z C013 -2.0(8) . . . . ?
C010 C00Y C00Z C01B -176.2(5) . . . . ?
C010 C00Y C019 O009 4.1(8) . . . . ?
C010 C00Y C019 C015 178.7(5) . . . . ?
C012 C018 C01Q O00B 175.3(5) . . . . ?
C012 C018 C01Q C02A 0.9(9) . . . . ?
C012 C01F C028 C02A 0.6(11) . . . . ?
C012 C01F C028 C02T -177.1(6) . . . . ?
C013 C00Z C01B O00E -0.7(8) . . . . ?
C013 C00Z C01B C01L -175.5(6) . . . . ?
C013 C012 C018 C016 -0.9(8) . . . . ?
C013 C012 C018 C01Q -177.0(5) . . . . ?
C013 C012 C01F O00F -1.2(8) . . . . ?
C013 C012 C01F C028 176.4(6) . . . . ?
C014 C01J C01M C01O -94.3(7) . . . . ?
C014 C01J C01U O00H -174.9(5) . . . . ?
C014 C01J C01U C01S 2.1(9) . . . . ?
C016 C00U C00X O008 3.2(7) . . . . ?
C016 C00U C00X C011 178.5(5) . . . . ?
C016 C018 C01Q O00B -0.9(8) . . . . ?
C016 C018 C01Q C02A -175.2(6) . . . . ?
C017 C01A C01N C01P 96.0(7) . . . . ?
C017 C01A C01W O00M 173.0(5) . . . . ?
C017 C01A C01W C022 -1.6(9) . . . . ?
C017 C01I C020 C022 -1.5(9) . . . . ?
C017 C01I C020 C029 179.4(6) . . . . ?
C018 C012 C013 C00Z -92.4(7) . . . . ?
C018 C012 C01F O00F -178.0(5) . . . . ?
C018 C012 C01F C028 -0.4(9) . . . . ?
C018 C01Q C02A C028 -0.8(10) . . . . ?
C018 C01Q C02A C02S 180.0(7) . . . . ?
C019 C00Y C00Z C013 175.2(5) . . . . ?
C019 C00Y C00Z C01B 1.0(8) . . . . ?
C019 C00Y C010 C00T 89.2(6) . . . . ?
C019 C015 C01L C01B 3.4(8) . . . . ?
C019 C015 C01L C02F -176.9(6) . . . . ?
C01A C017 C01D C014 -94.0(7) . . . . ?
C01A C017 C01I O00G -173.6(5) . . . . ?
C01A C017 C01I C020 2.4(9) . . . . ?
C01A C01N C01P C01O -93.9(7) . . . . ?
C01A C01N C01P C026 89.6(7) . . . . ?
C01A C01W C022 C020 2.5(9) . . . . ?
C01A C01W C022 C027 -178.3(6) . . . . ?
C01B C00Z C013 C012 -89.0(6) . . . . ?
C01C C00W C011 C00X -178.0(5) . . . . ?
C01C C00W C011 C01E 0.2(8) . . . . ?
C01D C014 C01J C01M -0.5(9) . . . . ?
C01D C014 C01J C01U 177.8(5) . . . . ?
C01D C014 C01K O00A -5.5(8) . . . . ?
C01D C014 C01K C01G 178.9(5) . . . . ?
C01D C017 C01A C01N -1.4(9) . . . . ?
C01D C017 C01A C01W -178.3(5) . . . . ?
C01D C017 C01I O00G 4.0(8) . . . . ?
C01D C017 C01I C020 -180.0(5) . . . . ?
C01F C012 C013 C00Z 91.1(6) . . . . ?
C01F C012 C018 C016 175.8(5) . . . . ?
C01F C012 C018 C01Q -0.3(8) . . . . ?
C01F C028 C02A C01Q 0.0(10) . . . . ?
C01F C028 C02A C02S 179.2(7) . . . . ?
C01G C01S C01U O00H 175.4(5) . . . . ?
C01G C01S C01U C01J -1.7(10) . . . . ?
C01H P001 O007 C00V 164.8(4) . . . . ?
C01H P001 O009 C019 -165.3(4) . . . . ?
C01H C023 C02C C02L 0.0 . . . . ?
C023 C01H C02K C02V 0.0 . . . . ?
C023 C02C C02L C02V 0.0 . . . . ?
C02C C02L C02V C02K 0.0 . . . . ?
C02L C02V C02K C01H 0.0 . . . . ?
C02K C01H C023 C02C 0.0 . . . . ?
C01I C017 C01A C01N 176.2(5) . . . . ?
C01I C017 C01A C01W -0.8(8) . . . . ?
C01I C017 C01D C014 88.5(7) . . . . ?
C01I C020 C022 C01W -0.9(8) . . . . ?
C01I C020 C022 C027 179.9(6) . . . . ?
C01J C014 C01D C017 96.1(7) . . . . ?
C01J C014 C01K O00A 171.9(5) . . . . ?
C01J C014 C01K C01G -3.7(9) . . . . ?
C01J C01M C01O C01P 93.3(7) . . . . ?
C01J C01M C01O C01X -89.8(7) . . . . ?
C01K C014 C01D C017 -86.7(7) . . . . ?
C01K C014 C01J C01M -177.8(5) . . . . ?
C01K C014 C01J C01U 0.5(8) . . . . ?
C01K C01G C01S C01U -1.3(9) . . . . ?
C01K C01G C01S C02E 177.6(6) . . . . ?
C01L C015 C019 O009 171.0(5) . . . . ?
C01L C015 C019 C00Y -3.7(9) . . . . ?
C01M C01J C01U O00H 3.5(8) . . . . ?
C01M C01J C01U C01S -179.5(6) . . . . ?
C01M C01O C01P C01N -0.4(9) . . . . ?
C01M C01O C01P C026 176.2(6) . . . . ?
C01M C01O C01X O00J -0.4(9) . . . . ?
C01M C01O C01X C01Z -176.3(6) . . . . ?
C01N C01A C01W O00M -4.1(8) . . . . ?
C01N C01A C01W C022 -178.7(6) . . . . ?
C01N C01P C026 O00N 2.6(9) . . . . ?
C01N C01P C026 C02J 177.7(6) . . . . ?
C01O C01P C026 O00N -174.1(5) . . . . ?
C01O C01P C026 C02J 0.9(10) . . . . ?
C01O C01X C01Z C02J -0.8(10) . . . . ?
C01O C01X C01Z C02Q 178.3(7) . . . . ?
C01P C01O C01X O00J 176.8(5) . . . . ?
C01P C01O C01X C01Z 0.8(10) . . . . ?
C01P C026 C02J C01Z -0.9(11) . . . . ?
C01P C026 C02J C02P -177.3(7) . . . . ?
C01R O00Q C02I C3 -84.4(8) . . . . ?
C01R O00Q C02I C5 98.7(8) . . . . ?
C01S C01G C01K O00A -171.6(5) . . . . ?
C01S C01G C01K C014 4.2(9) . . . . ?
C01T C015 C019 O009 -10.2(8) . . . . ?
C01T C015 C019 C00Y 175.1(6) . . . . ?
C01T C015 C01L C01B -175.4(5) . . . . ?
C01T C015 C01L C02F 4.4(9) . . . . ?
C01U C01J C01M C01O 87.5(7) . . . . ?
C01V P002 O008 C00X -157.5(4) . . . . ?
C01V P002 O00B C01Q 160.2(4) . . . . ?
C01V C02M C039 C037 0.0 . . . . ?
C02M C01V C034 C03E 0.0 . . . . ?
C02M C039 C037 C03E 0.0 . . . . ?
C039 C037 C03E C034 0.0 . . . . ?
C037 C03E C034 C01V 0.0 . . . . ?
C034 C01V C02M C039 0.0 . . . . ?
C01W C01A C01N C01P -87.1(7) . . . . ?
C01X C01O C01P C01N -177.4(6) . . . . ?
C01X C01O C01P C026 -0.8(9) . . . . ?
C01X C01Z C02J C026 0.8(10) . . . . ?
C01X C01Z C02J C02P 177.2(7) . . . . ?
C01Y O00P C02O C035 -102.7(8) . . . . ?
C01Y O00P C02O C038 79.6(9) . . . . ?
C021 C01G C01K O00A 9.6(8) . . . . ?
C021 C01G C01K C014 -174.6(6) . . . . ?
C021 C01G C01S C01U 177.5(6) . . . . ?
C021 C01G C01S C02E -3.6(9) . . . . ?
C025 P005 O00H C01U -157.4(4) . . . . ?
C025 P005 O00J C01X 158.2(4) . . . . ?
C025 C02N C02X C02Y 0.0 . . . . ?
C02N C025 C02H C02U 0.0 . . . . ?
C02N C02X C02Y C02U 0.0 . . . . ?
C02X C02Y C02U C02H 0.0 . . . . ?
C02Y C02U C02H C025 0.0 . . . . ?
C02H C025 C02N C02X 0.0 . . . . ?
C029 C020 C022 C01W 178.1(6) . . . . ?
C029 C020 C022 C027 -1.1(9) . . . . ?
C02D P004 O00E C01B 156.0(4) . . . . ?
C02D P004 O00F C01F -155.8(4) . . . . ?
C02D C02R C03B C032 0.0 . . . . ?
C02R C02D C033 C03G 0.0 . . . . ?
C02R C03B C032 C03G 0.0 . . . . ?
C03B C032 C03G C033 0.0 . . . . ?
C032 C03G C033 C02D 0.0 . . . . ?
C033 C02D C02R C03B 0.0 . . . . ?
C02E C01S C01U O00H -3.6(9) . . . . ?
C02E C01S C01U C01J 179.3(6) . . . . ?
C02G P003 O00A C01K 159.3(4) . . . . ?
C02G P003 O00G C01I -159.6(5) . . . . ?
C02G C4B C2B C1 0.0 . . . . ?
C02G C6B C7B C1 -8(4) . . . . ?
C02G C4A C2A C1 11(3) . . . . ?
C4B C02G C6A C7A 0.0 . . . . ?
C4B C2B C1 C7A 0.0 . . . . ?
C2B C1 C7A C6A 0.0 . . . . ?
C1 C7A C6A C02G 0.0 . . . . ?
C6A C02G C4B C2B 0.0 . . . . ?
C02I O00Q C01R O00R -4.0(10) . . . . ?
C02I O00Q C01R C024 178.8(6) . . . . ?
C02I C3 C10 C9 -1.7(15) . . . . ?
C02I C5 C8 C9 0.1(15) . . . . ?
C02O O00P C01Y O00S 3.9(11) . . . . ?
C02O O00P C01Y C02B -177.9(7) . . . . ?
C02O C038 C03H C036 -0.3(16) . . . . ?
C02Q C01Z C02J C026 -178.4(7) . . . . ?
C02Q C01Z C02J C02P -2.0(11) . . . . ?
C02T C028 C02A C01Q 177.6(7) . . . . ?
C02T C028 C02A C02S -3.1(11) . . . . ?
C02Z P006 O00M C01W 162.4(5) . . . . ?
C02Z P006 O00N C026 -161.7(5) . . . . ?
C02Z C03C C03D C4 4(2) . . . . ?
C02Z C03C C03D C11 -24(6) . . . . ?
C02Z C0 C2 C4 -2(3) . . . . ?
C02Z C6 C7 C11 9(12) . . . . ?
C031 C036 C03H C038 0(2) . . . . ?
C035 C02O C038 C03H 0.4(14) . . . . ?
C035 C031 C036 C03H 0(2) . . . . ?
C036 C031 C035 C02O 0.4(17) . . . . ?
C038 C02O C035 C031 -0.5(13) . . . . ?
C03C C02Z C0 C2 6(2) . . . . ?
C03C C02Z C6 C7 -26(8) . . . . ?
C03C C03D C4 C2 1(3) . . . . ?
C03C C03D C11 C7 4(11) . . . . ?
C03D C4 C2 C0 -2(3) . . . . ?
C0 C02Z C03C C03D -7.2(17) . . . . ?
C6B C02G C4A C2A -7(3) . . . . ?
C7B C1 C2A C4A -13(3) . . . . ?
C3 C02I C5 C8 0.5(12) . . . . ?
C5 C02I C3 C10 0.3(13) . . . . ?
C5 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C3 2.4(19) . . . . ?
C4A C02G C6B C7B 6(4) . . . . ?
C2A C1 C7B C6B 10(3) . . . . ?
C6 C02Z C03C C03D 34(4) . . . . ?
C6 C7 C11 C03D 3(14) . . . . ?

_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_q1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2251930'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C6 H8 N2'
_chemical_formula_sum            'C51 H47 N2 O9 P3'
_chemical_formula_weight         924.81
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5460(5)
_cell_length_b                   14.9680(8)
_cell_length_c                   16.9529(7)
_cell_angle_alpha                69.511(2)
_cell_angle_beta                 76.368(2)
_cell_angle_gamma                81.443(2)
_cell_volume                     2199.29(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1379 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.9241.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                7785
_reflns_number_total             10066
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.037
_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)+(0.0579P)²+0.7453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(HB)=Sof(HC)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(1)
 Sof(H5)=Sof(HA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00S(H00C,H00D), C00T(H00E,H00F), C01P(H4,H), C01R(H5,HA),
 C01R(HB,HC), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C011(H011), C014(H014), C017(H017), C01A(H01P), C01C(H01Q), C01E(H01U),
 C01G(H01V), C01H(H01W), C01I(H01X), C01J(H01Y), C01K(H01Z), C01L(H01),
 C01M(H1), C01N(H2), C01O(H3)
3.c Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F), C015(H01G,H01H,H01I), C016(H01J,
 H01K,H01L), C018(H01M,H01N,H01O), C01D(H01R,H01S,H01T)
;
_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 0.15148(5) 0.52614(3) 0.22997(3) 0.02211(11) Uani 1 1 d . . . . .
P002 P 0.63283(5) 0.16030(3) 0.06791(3) 0.02177(11) Uani 1 1 d . . . . .
P003 P 0.75531(5) 0.24878(3) 0.45016(3) 0.02438(12) Uani 1 1 d . . . . .
O004 O 0.26539(13) 0.56519(9) 0.26273(8) 0.0239(3) Uani 1 1 d . . . . .
O005 O 0.58136(13) 0.26508(9) 0.01258(7) 0.0229(3) Uani 1 1 d . . . . .
O006 O 0.22936(13) 0.53337(9) 0.13403(8) 0.0231(3) Uani 1 1 d . . . . .
O007 O 0.78603(13) 0.17216(9) 0.08401(8) 0.0237(3) Uani 1 1 d . . . . .
O008 O 0.86832(13) 0.23981(9) 0.36786(8) 0.0255(3) Uani 1 1 d . . . . .
O009 O 0.70170(13) 0.35930(9) 0.42550(8) 0.0259(3) Uani 1 1 d . . . . .
O00A O 0.53014(14) 0.11713(10) 0.14678(8) 0.0291(3) Uani 1 1 d . . . . .
O00B O 0.10266(15) 0.43219(9) 0.28472(8) 0.0307(3) Uani 1 1 d . . . . .
O00C O 0.63805(15) 0.18472(10) 0.48032(9) 0.0345(3) Uani 1 1 d . . . . .
C00D C 0.61134(18) 0.42440(12) 0.29415(11) 0.0201(3) Uani 1 1 d . . . . .
C00E C 0.77914(17) 0.29963(12) 0.23639(11) 0.0201(3) Uani 1 1 d . . . . .
C00F C 0.49063(18) 0.32726(12) 0.05255(10) 0.0202(3) Uani 1 1 d . . . . .
C00G C 0.46354(18) 0.44808(12) 0.11868(10) 0.0189(3) Uani 1 1 d . . . . .
C00H C 0.49972(18) 0.47807(12) 0.25250(10) 0.0198(3) Uani 1 1 d . . . . .
C00I C 0.55388(18) 0.37935(12) 0.08740(10) 0.0188(3) Uani 1 1 d . . . . .
C00J C 0.58496(19) 0.39922(13) 0.38342(11) 0.0228(4) Uani 1 1 d . . . . .
C00K C 0.83661(19) 0.11194(13) 0.22563(11) 0.0240(4) Uani 1 1 d . . . . .
C00L C 0.31826(18) 0.45807(12) 0.11270(10) 0.0204(3) Uani 1 1 d . . . . .
C00M C 0.25563(19) 0.40325(13) 0.08078(11) 0.0221(4) Uani 1 1 d . . . . .
C00N C 0.37263(19) 0.50204(12) 0.30346(11) 0.0220(4) Uani 1 1 d . . . . .
C00O C 0.51671(19) 0.51362(12) 0.15498(10) 0.0203(3) Uani 1 1 d . . . . .
H00A H 0.4633 0.5771 0.1374 0.024 Uiso 1 1 calc R U . . .
H00B H 0.6202 0.5223 0.1290 0.024 Uiso 1 1 calc R U . . .
C00P C 0.76020(17) 0.28291(12) 0.16299(10) 0.0198(3) Uani 1 1 d . . . . .
C00Q C 0.34481(19) 0.33520(13) 0.04977(11) 0.0219(4) Uani 1 1 d . . . . .
C00R C 0.82919(18) 0.22179(13) 0.30011(11) 0.0225(4) Uani 1 1 d . . . . .
C00S C 0.75935(18) 0.39832(12) 0.24632(11) 0.0207(3) Uani 1 1 d . . . . .
H00C H 0.7780 0.4467 0.1883 0.025 Uiso 1 1 calc R U . . .
H00D H 0.8334 0.4024 0.2769 0.025 Uiso 1 1 calc R U . . .
C00T C 0.71577(18) 0.36288(12) 0.08606(10) 0.0202(3) Uani 1 1 d . . . . .
H00E H 0.7515 0.4231 0.0827 0.024 Uiso 1 1 calc R U . . .
H00F H 0.7646 0.3482 0.0331 0.024 Uiso 1 1 calc R U . . .
C00U C 0.85619(19) 0.12895(13) 0.29833(11) 0.0248(4) Uani 1 1 d . . . . .
C00V C 0.79225(18) 0.19007(13) 0.16000(11) 0.0216(4) Uani 1 1 d . . . . .
C00W C 0.3447(2) 0.47323(13) 0.39279(11) 0.0238(4) Uani 1 1 d . . . . .
C00X C 0.4549(2) 0.41883(13) 0.43415(11) 0.0246(4) Uani 1 1 d . . . . .
C00Y C 0.01755(19) 0.62331(13) 0.21048(11) 0.0239(4) Uani 1 1 d . . . . .
C00Z C 0.6790(2) 0.10031(14) -0.00981(12) 0.0261(4) Uani 1 1 d . . . . .
C010 C 0.8709(2) 0.23966(13) 0.52155(12) 0.0270(4) Uani 1 1 d . . . . .
C011 C -0.1245(2) 0.60960(14) 0.25479(13) 0.0294(4) Uani 1 1 d . . . . .
H011 H -0.1487 0.5497 0.2969 0.035 Uiso 1 1 calc R U . . .
C012 C 0.2853(2) 0.27299(15) 0.01390(13) 0.0320(4) Uani 1 1 d . . . . .
H01A H 0.1851 0.2612 0.0436 0.048 Uiso 1 1 calc R U . . .
H01B H 0.3437 0.2119 0.0225 0.048 Uiso 1 1 calc R U . . .
H01C H 0.2884 0.3054 -0.0477 0.048 Uiso 1 1 calc R U . . .
C013 C 0.09547(19) 0.41488(15) 0.08231(13) 0.0300(4) Uani 1 1 d . . . . .
H01D H 0.0477 0.3635 0.1308 0.045 Uiso 1 1 calc R U . . .
H01E H 0.0786 0.4119 0.0285 0.045 Uiso 1 1 calc R U . . .
H01F H 0.0561 0.4769 0.0886 0.045 Uiso 1 1 calc R U . . .
C014 C 0.0523(2) 0.71133(14) 0.14944(13) 0.0324(4) Uani 1 1 d . . . . .
H014 H 0.1491 0.7207 0.1191 0.039 Uiso 1 1 calc R U . . .
C015 C 0.4387(2) 0.38338(15) 0.53073(11) 0.0318(4) Uani 1 1 d . . . . .
H01G H 0.4306 0.3141 0.5526 0.048 Uiso 1 1 calc R U . . .
H01H H 0.3515 0.4151 0.5562 0.048 Uiso 1 1 calc R U . . .
H01I H 0.5234 0.3980 0.5460 0.048 Uiso 1 1 calc R U . . .
C016 C 0.2018(2) 0.50385(16) 0.44121(12) 0.0333(4) Uani 1 1 d . . . . .
H01J H 0.1652 0.5661 0.4058 0.050 Uiso 1 1 calc R U . . .
H01K H 0.2157 0.5089 0.4949 0.050 Uiso 1 1 calc R U . . .
H01L H 0.1319 0.4564 0.4542 0.050 Uiso 1 1 calc R U . . .
C017 C -0.1950(2) 0.77110(16) 0.17610(14) 0.0376(5) Uani 1 1 d . . . . .
H017 H -0.2680 0.8217 0.1638 0.045 Uiso 1 1 calc R U . . .
C018 C 0.8638(2) 0.01341(14) 0.21758(14) 0.0362(5) Uani 1 1 d . . . . .
H01M H 0.9572 0.0088 0.1794 0.054 Uiso 1 1 calc R U . . .
H01N H 0.7869 0.0018 0.1937 0.054 Uiso 1 1 calc R U . . .
H01O H 0.8649 -0.0344 0.2744 0.054 Uiso 1 1 calc R U . . .
N019 N 0.8247(2) -0.18847(18) 0.76937(15) 0.0593(6) Uani 1 1 d . . . . .
C01A C 0.7787(2) 0.02142(15) 0.00101(13) 0.0359(5) Uani 1 1 d . . . . .
H01P H 0.8301 0.0038 0.0465 0.043 Uiso 1 1 calc R U . . .
C01B C 0.7485(3) -0.20526(17) 0.73477(16) 0.0462(6) Uani 1 1 d . . . . .
C01C C -0.2312(2) 0.68428(16) 0.23702(14) 0.0358(5) Uani 1 1 d . . . . .
H01Q H -0.3284 0.6753 0.2668 0.043 Uiso 1 1 calc R U . . .
C01D C 0.9099(2) 0.04966(15) 0.37107(13) 0.0364(5) Uani 1 1 d . . . . .
H01R H 0.8339 0.0055 0.4025 0.055 Uiso 1 1 calc R U . . .
H01S H 0.9350 0.0771 0.4102 0.055 Uiso 1 1 calc R U . . .
H01T H 0.9955 0.0149 0.3477 0.055 Uiso 1 1 calc R U . . .
C01E C -0.0541(2) 0.78543(16) 0.13283(14) 0.0391(5) Uani 1 1 d . . . . .
H01U H -0.0301 0.8459 0.0918 0.047 Uiso 1 1 calc R U . . .
N01F N 0.4307(3) 0.14380(17) 0.68355(16) 0.0661(7) Uani 1 1 d . . . . .
C01G C 0.8139(3) 0.21482(17) 0.60888(13) 0.0405(5) Uani 1 1 d . . . . .
H01V H 0.7151 0.2018 0.6301 0.049 Uiso 1 1 calc R U . . .
C01H C 0.6056(2) 0.12473(18) -0.07739(14) 0.0424(5) Uani 1 1 d . . . . .
H01W H 0.5380 0.1790 -0.0864 0.051 Uiso 1 1 calc R U . . .
C01I C 0.8037(3) -0.03182(16) -0.05404(15) 0.0426(5) Uani 1 1 d . . . . .
H01X H 0.8727 -0.0853 -0.0463 0.051 Uiso 1 1 calc R U . . .
C01J C 1.0155(2) 0.25908(17) 0.49086(14) 0.0403(5) Uani 1 1 d . . . . .
H01Y H 1.0545 0.2773 0.4309 0.048 Uiso 1 1 calc R U . . .
C01K C 0.7292(3) -0.00759(17) -0.11974(15) 0.0421(5) Uani 1 1 d . . . . .
H01Z H 0.7459 -0.0446 -0.1570 0.050 Uiso 1 1 calc R U . . .
C01L C 1.0458(3) 0.22688(16) 0.63476(16) 0.0464(6) Uani 1 1 d . . . . .
H01 H 1.1058 0.2220 0.6737 0.056 Uiso 1 1 calc R U . . .
C01M C 0.6306(3) 0.0703(2) -0.13125(16) 0.0488(6) Uani 1 1 d . . . . .
H1 H 0.5790 0.0871 -0.1766 0.059 Uiso 1 1 calc R U . . .
C01N C 1.1025(3) 0.25163(19) 0.54832(17) 0.0481(6) Uani 1 1 d . . . . .
H2 H 1.2017 0.2637 0.5277 0.058 Uiso 1 1 calc R U . . .
C01O C 0.9025(3) 0.20909(18) 0.66510(15) 0.0499(6) Uani 1 1 d . . . . .
H3 H 0.8637 0.1928 0.7249 0.060 Uiso 1 1 calc R U . . .
C01P C 0.6505(3) -0.22400(19) 0.68913(18) 0.0550(7) Uani 1 1 d . . . . .
H4 H 0.5542 -0.2342 0.7273 0.066 Uiso 1 1 calc R U . . .
H H 0.6864 -0.2837 0.6759 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.4866(3) 0.08004(19) 0.66891(16) 0.0600(8) Uani 1 1 d . . . . .
C01R C 0.6345(4) -0.1435(2) 0.60569(19) 0.0648(8) Uani 1 1 d . . . . .
H5 H 0.6004 -0.1690 0.5675 0.078 Uiso 0.634(7) 1 calc R U P A 1
HA H 0.7297 -0.1179 0.5759 0.078 Uiso 0.634(7) 1 calc R U P A 1
HB H 0.5424 -0.1483 0.5907 0.078 Uiso 0.366(7) 1 calc R U P A 2
HC H 0.7139 -0.1529 0.5592 0.078 Uiso 0.366(7) 1 calc R U P A 2
C1 C 0.5958(4) -0.0001(2) 0.6556(2) 0.0373(11) Uani 0.634(7) 1 d . . P A 1
H1A H 0.6261 -0.0388 0.7104 0.045 Uiso 0.634(7) 1 calc R U P A 1
H1B H 0.6824 0.0264 0.6129 0.045 Uiso 0.634(7) 1 calc R U P A 1
C2 C 0.5254(5) -0.0617(4) 0.6239(3) 0.0502(13) Uani 0.634(7) 1 d . . P A 1
H2A H 0.4913 -0.0218 0.5707 0.060 Uiso 0.634(7) 1 calc R U P A 1
H2B H 0.4406 -0.0893 0.6677 0.060 Uiso 0.634(7) 1 calc R U P A 1
C3 C 0.4795(8) -0.0117(6) 0.6465(5) 0.050(2) Uani 0.366(7) 1 d . . P A 2
H3A H 0.4420 -0.0646 0.6986 0.060 Uiso 0.366(7) 1 calc R U P A 2
H3B H 0.4174 0.0011 0.6039 0.060 Uiso 0.366(7) 1 calc R U P A 2
C4 C 0.6365(8) -0.0352(5) 0.6091(4) 0.044(2) Uani 0.366(7) 1 d . . P A 2
H4A H 0.7015 -0.0345 0.6465 0.053 Uiso 0.366(7) 1 calc R U P A 2
H4B H 0.6677 0.0106 0.5509 0.053 Uiso 0.366(7) 1 calc R U P A 2


_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 1.5918(13) . ?
P001 O006 1.5938(13) . ?
P001 O00B 1.4607(13) . ?
P001 C00Y 1.7800(18) . ?
P002 O005 1.5934(13) . ?
P002 O007 1.5950(13) . ?
P002 O00A 1.4602(13) . ?
P002 C00Z 1.7815(19) . ?
P003 O008 1.5833(14) . ?
P003 O009 1.5931(14) . ?
P003 O00C 1.4629(14) . ?
P003 C010 1.7804(18) . ?
O004 C00N 1.417(2) . ?
O005 C00F 1.414(2) . ?
O006 C00L 1.406(2) . ?
O007 C00V 1.420(2) . ?
O008 C00R 1.407(2) . ?
O009 C00J 1.409(2) . ?
C00D C00H 1.408(2) . ?
C00D C00J 1.395(2) . ?
C00D C00S 1.524(2) . ?
C00E C00P 1.408(2) . ?
C00E C00R 1.396(2) . ?
C00E C00S 1.524(2) . ?
C00F C00I 1.397(2) . ?
C00F C00Q 1.390(2) . ?
C00G C00I 1.409(2) . ?
C00G C00L 1.396(2) . ?
C00G C00O 1.522(2) . ?
C00H C00N 1.393(2) . ?
C00H C00O 1.525(2) . ?
C00I C00T 1.524(2) . ?
C00J C00X 1.390(3) . ?
C00K C00U 1.400(3) . ?
C00K C00V 1.396(2) . ?
C00K C018 1.507(3) . ?
C00L C00M 1.390(3) . ?
C00M C00Q 1.394(3) . ?
C00M C013 1.508(2) . ?
C00N C00W 1.392(2) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00P C00T 1.526(2) . ?
C00P C00V 1.394(3) . ?
C00Q C012 1.509(3) . ?
C00R C00U 1.385(3) . ?
C00S H00C 0.9900 . ?
C00S H00D 0.9900 . ?
C00T H00E 0.9900 . ?
C00T H00F 0.9900 . ?
C00U C01D 1.511(2) . ?
C00W C00X 1.398(2) . ?
C00W C016 1.514(3) . ?
C00X C015 1.511(2) . ?
C00Y C011 1.393(3) . ?
C00Y C014 1.389(3) . ?
C00Z C01A 1.389(3) . ?
C00Z C01H 1.395(3) . ?
C010 C01G 1.386(3) . ?
C010 C01J 1.391(3) . ?
C011 H011 0.9500 . ?
C011 C01C 1.396(3) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H014 0.9500 . ?
C014 C01E 1.386(3) . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H017 0.9500 . ?
C017 C01C 1.379(3) . ?
C017 C01E 1.380(3) . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
N019 C01B 1.138(4) . ?
C01A H01P 0.9500 . ?
C01A C01I 1.386(3) . ?
C01B C01P 1.457(4) . ?
C01C H01Q 0.9500 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01E H01U 0.9500 . ?
N01F C01Q 1.100(3) . ?
C01G H01V 0.9500 . ?
C01G C01O 1.390(3) . ?
C01H H01W 0.9500 . ?
C01H C01M 1.383(3) . ?
C01I H01X 0.9500 . ?
C01I C01K 1.375(3) . ?
C01J H01Y 0.9500 . ?
C01J C01N 1.389(3) . ?
C01K H01Z 0.9500 . ?
C01K C01M 1.373(3) . ?
C01L H01 0.9500 . ?
C01L C01N 1.372(4) . ?
C01L C01O 1.373(4) . ?
C01M H1 0.9500 . ?
C01N H2 0.9500 . ?
C01O H3 0.9500 . ?
C01P H4 0.9900 . ?
C01P H 0.9900 . ?
C01P C01R 1.526(4) . ?
C01Q C1 1.511(5) . ?
C01Q C3 1.561(10) . ?
C01R H5 0.9900 . ?
C01R HA 0.9900 . ?
C01R HB 0.9900 . ?
C01R HC 0.9900 . ?
C01R C2 1.553(6) . ?
C01R C4 1.645(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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 O006 103.23(7) . . ?
O004 P001 C00Y 102.98(8) . . ?
O006 P001 C00Y 100.64(7) . . ?
O00B P001 O004 115.14(7) . . ?
O00B P001 O006 115.29(8) . . ?
O00B P001 C00Y 117.43(9) . . ?
O005 P002 O007 104.38(7) . . ?
O005 P002 C00Z 102.08(8) . . ?
O007 P002 C00Z 103.25(8) . . ?
O00A P002 O005 114.35(7) . . ?
O00A P002 O007 113.55(7) . . ?
O00A P002 C00Z 117.57(8) . . ?
O008 P003 O009 104.73(7) . . ?
O008 P003 C010 101.65(8) . . ?
O009 P003 C010 101.15(8) . . ?
O00C P003 O008 115.07(8) . . ?
O00C P003 O009 113.91(8) . . ?
O00C P003 C010 118.35(9) . . ?
C00N O004 P001 120.63(11) . . ?
C00F O005 P002 120.94(10) . . ?
C00L O006 P001 123.14(10) . . ?
C00V O007 P002 119.03(11) . . ?
C00R O008 P003 123.08(11) . . ?
C00J O009 P003 123.30(11) . . ?
C00H C00D C00S 123.32(15) . . ?
C00J C00D C00H 117.05(16) . . ?
C00J C00D C00S 119.54(15) . . ?
C00P C00E C00S 123.62(15) . . ?
C00R C00E C00P 117.21(16) . . ?
C00R C00E C00S 118.99(15) . . ?
C00I C00F O005 118.38(15) . . ?
C00Q C00F O005 116.47(15) . . ?
C00Q C00F C00I 125.05(16) . . ?
C00I C00G C00O 123.76(15) . . ?
C00L C00G C00I 117.32(16) . . ?
C00L C00G C00O 118.88(15) . . ?
C00D C00H C00O 122.35(15) . . ?
C00N C00H C00D 117.59(15) . . ?
C00N C00H C00O 120.01(15) . . ?
C00F C00I C00G 117.20(15) . . ?
C00F C00I C00T 119.21(15) . . ?
C00G C00I C00T 123.52(15) . . ?
C00D C00J O009 118.20(16) . . ?
C00X C00J O009 116.57(15) . . ?
C00X C00J C00D 124.93(16) . . ?
C00U C00K C018 121.59(16) . . ?
C00V C00K C00U 117.50(17) . . ?
C00V C00K C018 120.91(17) . . ?
C00G C00L O006 118.55(15) . . ?
C00M C00L O006 116.42(15) . . ?
C00M C00L C00G 124.85(16) . . ?
C00L C00M C00Q 117.91(16) . . ?
C00L C00M C013 120.99(17) . . ?
C00Q C00M C013 121.08(16) . . ?
C00H C00N O004 118.69(15) . . ?
C00W C00N O004 116.14(15) . . ?
C00W C00N C00H 125.06(16) . . ?
C00G C00O C00H 114.87(13) . . ?
C00G C00O H00A 108.6 . . ?
C00G C00O H00B 108.6 . . ?
C00H C00O H00A 108.6 . . ?
C00H C00O H00B 108.5 . . ?
H00A C00O H00B 107.5 . . ?
C00E C00P C00T 122.56(16) . . ?
C00V C00P C00E 117.42(15) . . ?
C00V C00P C00T 119.90(15) . . ?
C00F C00Q C00M 117.58(16) . . ?
C00F C00Q C012 121.24(17) . . ?
C00M C00Q C012 121.17(16) . . ?
C00E C00R O008 117.83(16) . . ?
C00U C00R O008 116.66(15) . . ?
C00U C00R C00E 125.24(16) . . ?
C00D C00S H00C 108.3 . . ?
C00D C00S H00D 108.3 . . ?
C00E C00S C00D 115.74(14) . . ?
C00E C00S H00C 108.3 . . ?
C00E C00S H00D 108.3 . . ?
H00C C00S H00D 107.4 . . ?
C00I C00T C00P 115.44(13) . . ?
C00I C00T H00E 108.4 . . ?
C00I C00T H00F 108.4 . . ?
C00P C00T H00E 108.4 . . ?
C00P C00T H00F 108.4 . . ?
H00E C00T H00F 107.5 . . ?
C00K C00U C01D 121.34(17) . . ?
C00R C00U C00K 117.66(16) . . ?
C00R C00U C01D 120.97(17) . . ?
C00K C00V O007 116.11(16) . . ?
C00P C00V O007 118.97(15) . . ?
C00P C00V C00K 124.87(16) . . ?
C00N C00W C00X 117.24(16) . . ?
C00N C00W C016 120.17(16) . . ?
C00X C00W C016 122.54(16) . . ?
C00J C00X C00W 117.96(16) . . ?
C00J C00X C015 119.48(16) . . ?
C00W C00X C015 122.55(17) . . ?
C011 C00Y P001 119.43(14) . . ?
C014 C00Y P001 120.68(14) . . ?
C014 C00Y C011 119.85(17) . . ?
C01A C00Z P002 120.18(15) . . ?
C01A C00Z C01H 118.48(19) . . ?
C01H C00Z P002 120.99(16) . . ?
C01G C010 P003 118.94(16) . . ?
C01G C010 C01J 119.94(18) . . ?
C01J C010 P003 121.10(15) . . ?
C00Y C011 H011 120.2 . . ?
C00Y C011 C01C 119.69(19) . . ?
C01C C011 H011 120.2 . . ?
C00Q C012 H01A 109.5 . . ?
C00Q C012 H01B 109.5 . . ?
C00Q C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00M C013 H01D 109.5 . . ?
C00M C013 H01E 109.5 . . ?
C00M C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00Y C014 H014 120.0 . . ?
C01E C014 C00Y 120.08(19) . . ?
C01E C014 H014 120.0 . . ?
C00X C015 H01G 109.5 . . ?
C00X C015 H01H 109.5 . . ?
C00X C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00W C016 H01J 109.5 . . ?
C00W C016 H01K 109.5 . . ?
C00W C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C01C C017 H017 119.6 . . ?
C01C C017 C01E 120.80(19) . . ?
C01E C017 H017 119.6 . . ?
C00K C018 H01M 109.5 . . ?
C00K C018 H01N 109.5 . . ?
C00K C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
C00Z C01A H01P 119.7 . . ?
C01I C01A C00Z 120.5(2) . . ?
C01I C01A H01P 119.7 . . ?
N019 C01B C01P 178.4(3) . . ?
C011 C01C H01Q 120.1 . . ?
C017 C01C C011 119.74(19) . . ?
C017 C01C H01Q 120.1 . . ?
C00U C01D H01R 109.5 . . ?
C00U C01D H01S 109.5 . . ?
C00U C01D H01T 109.5 . . ?
H01R C01D H01S 109.5 . . ?
H01R C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
C014 C01E H01U 120.1 . . ?
C017 C01E C014 119.8(2) . . ?
C017 C01E H01U 120.1 . . ?
C010 C01G H01V 120.3 . . ?
C010 C01G C01O 119.5(2) . . ?
C01O C01G H01V 120.3 . . ?
C00Z C01H H01W 119.8 . . ?
C01M C01H C00Z 120.4(2) . . ?
C01M C01H H01W 119.8 . . ?
C01A C01I H01X 119.8 . . ?
C01K C01I C01A 120.4(2) . . ?
C01K C01I H01X 119.8 . . ?
C010 C01J H01Y 120.2 . . ?
C01N C01J C010 119.6(2) . . ?
C01N C01J H01Y 120.2 . . ?
C01I C01K H01Z 120.1 . . ?
C01M C01K C01I 119.7(2) . . ?
C01M C01K H01Z 120.1 . . ?
C01N C01L H01 119.9 . . ?
C01N C01L C01O 120.2(2) . . ?
C01O C01L H01 119.9 . . ?
C01H C01M H1 119.7 . . ?
C01K C01M C01H 120.6(2) . . ?
C01K C01M H1 119.7 . . ?
C01J C01N H2 119.8 . . ?
C01L C01N C01J 120.3(2) . . ?
C01L C01N H2 119.8 . . ?
C01G C01O H3 119.8 . . ?
C01L C01O C01G 120.5(2) . . ?
C01L C01O H3 119.8 . . ?
C01B C01P H4 108.8 . . ?
C01B C01P H 108.8 . . ?
C01B C01P C01R 113.6(2) . . ?
H4 C01P H 107.7 . . ?
C01R C01P H4 108.8 . . ?
C01R C01P H 108.8 . . ?
N01F C01Q C1 164.9(4) . . ?
N01F C01Q C3 149.0(4) . . ?
C01P C01R H5 109.5 . . ?
C01P C01R HA 109.5 . . ?
C01P C01R HB 108.6 . . ?
C01P C01R HC 108.6 . . ?
C01P C01R C2 110.8(3) . . ?
C01P C01R C4 114.7(3) . . ?
H5 C01R HA 108.1 . . ?
HB C01R HC 107.6 . . ?
C2 C01R H5 109.5 . . ?
C2 C01R HA 109.5 . . ?
C4 C01R HB 108.6 . . ?
C4 C01R HC 108.6 . . ?
C01Q C1 H1A 110.1 . . ?
C01Q C1 H1B 110.1 . . ?
C01Q C1 C2 108.0(3) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
C01R C2 H2A 109.6 . . ?
C01R C2 H2B 109.6 . . ?
C1 C2 C01R 110.5(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C01Q C3 H3A 111.1 . . ?
C01Q C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 C01Q 103.3(5) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C01R C4 H4A 111.1 . . ?
C01R C4 H4B 111.1 . . ?
C3 C4 C01R 103.1(6) . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?

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 O004 C00N C00H 84.02(18) . . . . ?
P001 O004 C00N C00W -99.68(16) . . . . ?
P001 O006 C00L C00G -84.72(17) . . . . ?
P001 O006 C00L C00M 100.00(16) . . . . ?
P001 C00Y C011 C01C -177.17(15) . . . . ?
P001 C00Y C014 C01E 177.80(16) . . . . ?
P002 O005 C00F C00I 82.41(17) . . . . ?
P002 O005 C00F C00Q -100.91(15) . . . . ?
P002 O007 C00V C00K 102.05(16) . . . . ?
P002 O007 C00V C00P -80.47(18) . . . . ?
P002 C00Z C01A C01I 173.04(17) . . . . ?
P002 C00Z C01H C01M -172.31(19) . . . . ?
P003 O008 C00R C00E 84.14(18) . . . . ?
P003 O008 C00R C00U -101.57(17) . . . . ?
P003 O009 C00J C00D -83.36(18) . . . . ?
P003 O009 C00J C00X 102.68(17) . . . . ?
P003 C010 C01G C01O -178.89(18) . . . . ?
P003 C010 C01J C01N 179.74(18) . . . . ?
O004 P001 O006 C00L 91.25(13) . . . . ?
O004 P001 C00Y C011 -120.50(15) . . . . ?
O004 P001 C00Y C014 61.86(17) . . . . ?
O004 C00N C00W C00X -173.68(15) . . . . ?
O004 C00N C00W C016 4.1(3) . . . . ?
O005 P002 O007 C00V 92.78(13) . . . . ?
O005 P002 C00Z C01A 154.84(16) . . . . ?
O005 P002 C00Z C01H -32.01(19) . . . . ?
O005 C00F C00I C00G 173.47(13) . . . . ?
O005 C00F C00I C00T -3.7(2) . . . . ?
O005 C00F C00Q C00M -173.54(14) . . . . ?
O005 C00F C00Q C012 6.0(2) . . . . ?
O006 P001 O004 C00N -89.89(13) . . . . ?
O006 P001 C00Y C011 133.10(15) . . . . ?
O006 P001 C00Y C014 -44.54(17) . . . . ?
O006 C00L C00M C00Q 172.76(14) . . . . ?
O006 C00L C00M C013 -9.2(2) . . . . ?
O007 P002 O005 C00F -94.28(13) . . . . ?
O007 P002 C00Z C01A 46.70(18) . . . . ?
O007 P002 C00Z C01H -140.16(17) . . . . ?
O008 P003 O009 C00J 87.80(14) . . . . ?
O008 P003 C010 C01G -160.17(17) . . . . ?
O008 P003 C010 C01J 21.28(19) . . . . ?
O008 C00R C00U C00K -171.53(15) . . . . ?
O008 C00R C00U C01D 6.4(3) . . . . ?
O009 P003 O008 C00R -89.54(14) . . . . ?
O009 P003 C010 C01G 92.05(18) . . . . ?
O009 P003 C010 C01J -86.49(18) . . . . ?
O009 C00J C00X C00W 169.11(16) . . . . ?
O009 C00J C00X C015 -9.3(3) . . . . ?
O00A P002 O005 C00F 30.39(15) . . . . ?
O00A P002 O007 C00V -32.40(15) . . . . ?
O00A P002 C00Z C01A -79.18(18) . . . . ?
O00A P002 C00Z C01H 93.96(19) . . . . ?
O00B P001 O004 C00N 36.63(15) . . . . ?
O00B P001 O006 C00L -35.17(15) . . . . ?
O00B P001 C00Y C011 7.15(19) . . . . ?
O00B P001 C00Y C014 -170.50(15) . . . . ?
O00C P003 O008 C00R 36.32(16) . . . . ?
O00C P003 O009 C00J -38.77(16) . . . . ?
O00C P003 C010 C01G -33.1(2) . . . . ?
O00C P003 C010 C01J 148.35(17) . . . . ?
C00D C00H C00N O004 172.72(15) . . . . ?
C00D C00H C00N C00W -3.2(3) . . . . ?
C00D C00H C00O C00G 93.78(19) . . . . ?
C00D C00J C00X C00W -4.4(3) . . . . ?
C00D C00J C00X C015 177.17(17) . . . . ?
C00E C00P C00T C00I -93.06(19) . . . . ?
C00E C00P C00V O007 -174.80(14) . . . . ?
C00E C00P C00V C00K 2.4(3) . . . . ?
C00E C00R C00U C00K 2.3(3) . . . . ?
C00E C00R C00U C01D -179.78(18) . . . . ?
C00F C00I C00T C00P -87.98(19) . . . . ?
C00G C00I C00T C00P 95.00(19) . . . . ?
C00G C00L C00M C00Q -2.2(3) . . . . ?
C00G C00L C00M C013 175.89(16) . . . . ?
C00H C00D C00J O009 -169.91(15) . . . . ?
C00H C00D C00J C00X 3.5(3) . . . . ?
C00H C00D C00S C00E -96.11(19) . . . . ?
C00H C00N C00W C00X 2.4(3) . . . . ?
C00H C00N C00W C016 -179.88(17) . . . . ?
C00I C00F C00Q C00M 2.9(3) . . . . ?
C00I C00F C00Q C012 -177.55(16) . . . . ?
C00I C00G C00L O006 -172.69(13) . . . . ?
C00I C00G C00L C00M 2.2(2) . . . . ?
C00I C00G C00O C00H -95.33(19) . . . . ?
C00J C00D C00H C00N 0.3(2) . . . . ?
C00J C00D C00H C00O 177.49(15) . . . . ?
C00J C00D C00S C00E 87.55(19) . . . . ?
C00L C00G C00I C00F 0.3(2) . . . . ?
C00L C00G C00I C00T 177.42(14) . . . . ?
C00L C00G C00O C00H 87.10(19) . . . . ?
C00L C00M C00Q C00F -0.3(2) . . . . ?
C00L C00M C00Q C012 -179.88(16) . . . . ?
C00N C00H C00O C00G -89.1(2) . . . . ?
C00N C00W C00X C00J 1.4(3) . . . . ?
C00N C00W C00X C015 179.76(17) . . . . ?
C00O C00G C00I C00F -177.26(14) . . . . ?
C00O C00G C00I C00T -0.2(2) . . . . ?
C00O C00G C00L O006 5.0(2) . . . . ?
C00O C00G C00L C00M 179.88(15) . . . . ?
C00O C00H C00N O004 -4.5(2) . . . . ?
C00O C00H C00N C00W 179.52(16) . . . . ?
C00P C00E C00R O008 171.09(14) . . . . ?
C00P C00E C00R C00U -2.7(3) . . . . ?
C00P C00E C00S C00D 95.51(19) . . . . ?
C00Q C00F C00I C00G -2.9(2) . . . . ?
C00Q C00F C00I C00T 179.91(15) . . . . ?
C00R C00E C00P C00T -175.86(15) . . . . ?
C00R C00E C00P C00V 0.3(2) . . . . ?
C00R C00E C00S C00D -89.48(19) . . . . ?
C00S C00D C00H C00N -176.13(15) . . . . ?
C00S C00D C00H C00O 1.1(3) . . . . ?
C00S C00D C00J O009 6.7(2) . . . . ?
C00S C00D C00J C00X -179.92(17) . . . . ?
C00S C00E C00P C00T -0.8(2) . . . . ?
C00S C00E C00P C00V 175.37(15) . . . . ?
C00S C00E C00R O008 -4.2(2) . . . . ?
C00S C00E C00R C00U -177.99(16) . . . . ?
C00T C00P C00V O007 1.4(2) . . . . ?
C00T C00P C00V C00K 178.69(16) . . . . ?
C00U C00K C00V O007 174.49(15) . . . . ?
C00U C00K C00V C00P -2.8(3) . . . . ?
C00V C00K C00U C00R 0.4(3) . . . . ?
C00V C00K C00U C01D -177.47(17) . . . . ?
C00V C00P C00T C00I 90.89(19) . . . . ?
C00Y P001 O004 C00N 165.71(13) . . . . ?
C00Y P001 O006 C00L -162.55(13) . . . . ?
C00Y C011 C01C C017 -0.3(3) . . . . ?
C00Y C014 C01E C017 -1.0(3) . . . . ?
C00Z P002 O005 C00F 158.45(13) . . . . ?
C00Z P002 O007 C00V -160.82(13) . . . . ?
C00Z C01A C01I C01K -0.5(4) . . . . ?
C00Z C01H C01M C01K -0.8(4) . . . . ?
C010 P003 O008 C00R 165.49(13) . . . . ?
C010 P003 O009 C00J -166.85(14) . . . . ?
C010 C01G C01O C01L -0.7(4) . . . . ?
C010 C01J C01N C01L -1.1(4) . . . . ?
C011 C00Y C014 C01E 0.2(3) . . . . ?
C013 C00M C00Q C00F -178.39(15) . . . . ?
C013 C00M C00Q C012 2.0(3) . . . . ?
C014 C00Y C011 C01C 0.5(3) . . . . ?
C016 C00W C00X C00J -176.33(18) . . . . ?
C016 C00W C00X C015 2.0(3) . . . . ?
C018 C00K C00U C00R 179.78(17) . . . . ?
C018 C00K C00U C01D 1.9(3) . . . . ?
C018 C00K C00V O007 -4.9(2) . . . . ?
C018 C00K C00V C00P 177.83(17) . . . . ?
C01A C00Z C01H C01M 1.0(3) . . . . ?
C01A C01I C01K C01M 0.6(4) . . . . ?
C01B C01P C01R C2 -81.1(3) . . . . ?
C01B C01P C01R C4 -36.5(4) . . . . ?
C01C C017 C01E C014 1.2(3) . . . . ?
C01E C017 C01C C011 -0.5(3) . . . . ?
N01F C01Q C1 C2 -179.4(10) . . . . ?
N01F C01Q C3 C4 161.4(5) . . . . ?
C01G C010 C01J C01N 1.2(3) . . . . ?
C01H C00Z C01A C01I -0.3(3) . . . . ?
C01I C01K C01M C01H 0.0(4) . . . . ?
C01J C010 C01G C01O -0.3(3) . . . . ?
C01N C01L C01O C01G 0.8(4) . . . . ?
C01O C01L C01N C01J 0.1(4) . . . . ?
C01P C01R C2 C1 78.2(4) . . . . ?
C01P C01R C4 C3 -85.3(5) . . . . ?
C01Q C1 C2 C01R 177.9(3) . . . . ?
C01Q C3 C4 C01R 167.9(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_q1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2251942'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C7 H6 Cl F O)'
_chemical_formula_sum            'C59 H51 Cl2 F2 O11 P3'
_chemical_formula_weight         1137.81
_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'
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                   10.5368(3)
_cell_length_b                   15.9874(5)
_cell_length_c                   16.9175(6)
_cell_angle_alpha                101.345(2)
_cell_angle_beta                 106.6140(10)
_cell_angle_gamma                90.4110(10)
_cell_volume                     2671.41(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.12
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7269.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33957
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_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                8947
_reflns_number_total             9644
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         9644
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.9893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C023, C022
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C024, C023
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00Q(H00C,H00D), C00X(H00E,H00F)
3.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C017(H017), C019(H019), C01F(H3), C01K(H01M), C01L(H01N),
 C01N(H4), C01O(H01R), C01Q(H01V), C01S(H01W), C01T(H01X), C01U(H01Y), C01V(H5),
  C01W(H01Z), C01Y(H01), C01Z(H1), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024)
3.c Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01E(H01G,H01H,H01I), C01G(H01J,
 H01K,H01L), C01M(H01O,H01P,H01Q), C01P(H01S,H01T,H01U), C01X(H2,H,HA),
 C025(H02A,H02B,H02C)
;
_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 0.65492(5) 0.26377(3) 0.54595(3) 0.02828(12) Uani 1 1 d . . . . .
P002 P 0.73421(4) 0.57795(3) 0.29015(3) 0.02617(11) Uani 1 1 d . . . . .
P003 P 0.37601(5) 0.14958(3) 0.07028(3) 0.02863(12) Uani 1 1 d . . . . .
Cl00 Cl 1.18107(7) 0.01087(5) 0.41834(5) 0.0698(2) Uani 1 1 d . . . . .
Cl1 Cl 0.82017(10) 0.44542(5) -0.14278(6) 0.0920(3) Uani 1 1 d . . . . .
O006 O 0.68722(12) 0.59414(8) 0.37289(8) 0.0275(3) Uani 1 1 d . . . . .
O007 O 0.60026(12) 0.55700(8) 0.21426(8) 0.0268(3) Uani 1 1 d . . . . .
O008 O 0.62283(12) 0.36169(8) 0.56018(7) 0.0278(3) Uani 1 1 d . . . . .
O009 O 0.31550(13) 0.13587(8) 0.14305(7) 0.0289(3) Uani 1 1 d . . . . .
O00A O 0.33992(12) 0.24323(8) 0.05691(7) 0.0280(3) Uani 1 1 d . . . . .
O00B O 0.51741(13) 0.21597(8) 0.48736(7) 0.0299(3) Uani 1 1 d . . . . .
O00C O 0.82909(13) 0.51219(9) 0.28701(9) 0.0343(3) Uani 1 1 d . . . . .
O00D O 0.76753(14) 0.24474(10) 0.51310(9) 0.0396(3) Uani 1 1 d . . . . .
O00E O 0.87758(15) 0.28906(10) 0.29598(10) 0.0426(3) Uani 1 1 d . . . . .
F00F F 0.91816(17) 0.05344(11) 0.43339(11) 0.0691(5) Uani 1 1 d . . . . .
O00G O 0.51623(15) 0.13391(10) 0.08523(10) 0.0431(3) Uani 1 1 d . . . . .
F00H F 0.82633(18) 0.57611(13) 0.00602(12) 0.0801(5) Uani 1 1 d . . . . .
C00I C 0.46964(16) 0.43567(11) 0.22183(10) 0.0215(3) Uani 1 1 d . . . . .
C00J C 0.54627(16) 0.47180(11) 0.18068(11) 0.0233(3) Uani 1 1 d . . . . .
C00K C 0.37940(16) 0.24545(11) 0.26927(10) 0.0225(3) Uani 1 1 d . . . . .
C00L C 0.42032(16) 0.35348(11) 0.40936(10) 0.0234(3) Uani 1 1 d . . . . .
H00A H 0.4027 0.3461 0.4621 0.028 Uiso 1 1 calc R U . . .
H00B H 0.3433 0.3801 0.3771 0.028 Uiso 1 1 calc R U . . .
C00M C 0.64326(17) 0.41449(11) 0.50645(11) 0.0254(4) Uani 1 1 d . . . . .
C00N C 0.77644(17) 0.52602(12) 0.48806(11) 0.0273(4) Uani 1 1 d . . . . .
C00O C 0.42004(17) 0.31781(11) 0.10365(11) 0.0242(3) Uani 1 1 d . . . . .
C00P C 0.75925(17) 0.46729(12) 0.53605(11) 0.0282(4) Uani 1 1 d . . . . .
C00Q C 0.31273(16) 0.30912(11) 0.21729(10) 0.0228(3) Uani 1 1 d . . . . .
H00C H 0.2751 0.3525 0.2530 0.027 Uiso 1 1 calc R U . . .
H00D H 0.2380 0.2786 0.1700 0.027 Uiso 1 1 calc R U . . .
C00R C 0.43069(16) 0.26593(11) 0.35805(10) 0.0229(3) Uani 1 1 d . . . . .
C00S C 0.56716(17) 0.43245(11) 0.10491(11) 0.0254(4) Uani 1 1 d . . . . .
C00T C 0.55929(16) 0.47383(11) 0.38394(10) 0.0225(3) Uani 1 1 d . . . . .
C00U C 0.54322(16) 0.41427(11) 0.43202(10) 0.0230(3) Uani 1 1 d . . . . .
C00V C 0.40397(16) 0.35484(11) 0.18153(10) 0.0219(3) Uani 1 1 d . . . . .
C00W C 0.50073(18) 0.35252(12) 0.06457(11) 0.0263(4) Uani 1 1 d . . . . .
C00X C 0.45387(16) 0.48555(11) 0.30467(10) 0.0228(3) Uani 1 1 d . . . . .
H00E H 0.4545 0.5471 0.3031 0.027 Uiso 1 1 calc R U . . .
H00F H 0.3659 0.4683 0.3088 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.67497(17) 0.52757(11) 0.41466(11) 0.0248(3) Uani 1 1 d . . . . .
C00Z C 0.48347(17) 0.20059(12) 0.39850(11) 0.0260(4) Uani 1 1 d . . . . .
O010 O 1.1203(2) 0.77998(15) -0.02062(15) 0.0746(6) Uani 1 1 d . . . . .
C011 C 0.94187(19) 0.22374(12) 0.32627(12) 0.0303(4) Uani 1 1 d . . . . .
C012 C 0.49454(18) 0.11780(12) 0.35809(12) 0.0290(4) Uani 1 1 d . . . . .
C013 C 0.8916(2) 0.17011(13) 0.36706(13) 0.0357(4) Uani 1 1 d . . . . .
H013 H 0.8068 0.1774 0.3758 0.043 Uiso 1 1 calc R U . . .
C014 C 0.6649(2) 0.24047(12) 0.64599(11) 0.0321(4) Uani 1 1 d . . . . .
C015 C 0.44239(19) 0.09714(12) 0.27000(12) 0.0293(4) Uani 1 1 d . . . . .
C016 C 0.38468(17) 0.16108(11) 0.22957(11) 0.0256(4) Uani 1 1 d . . . . .
C017 C 1.0664(2) 0.21211(13) 0.31460(13) 0.0361(4) Uani 1 1 d . . . . .
H017 H 1.1005 0.2487 0.2864 0.043 Uiso 1 1 calc R U . . .
C018 C 0.6559(2) 0.47641(13) 0.06782(12) 0.0334(4) Uani 1 1 d . . . . .
H01A H 0.6160 0.5281 0.0518 0.050 Uiso 1 1 calc R U . . .
H01B H 0.6666 0.4377 0.0178 0.050 Uiso 1 1 calc R U . . .
H01C H 0.7429 0.4921 0.1097 0.050 Uiso 1 1 calc R U . . .
C019 C 1.1407(2) 0.14812(14) 0.34360(14) 0.0382(5) Uani 1 1 d . . . . .
H019 H 1.2261 0.1410 0.3358 0.046 Uiso 1 1 calc R U . . .
C01A C 0.78283(19) 0.68448(12) 0.28779(13) 0.0329(4) Uani 1 1 d . . . . .
C01B C 0.8949(2) 0.58983(14) 0.51580(13) 0.0365(4) Uani 1 1 d . . . . .
H01D H 0.8691 0.6462 0.5384 0.055 Uiso 1 1 calc R U . . .
H01E H 0.9269 0.5931 0.4674 0.055 Uiso 1 1 calc R U . . .
H01F H 0.9657 0.5717 0.5595 0.055 Uiso 1 1 calc R U . . .
C01C C 0.9679(2) 0.10609(14) 0.39454(13) 0.0393(5) Uani 1 1 d . . . . .
C01D C 1.0914(2) 0.09386(14) 0.38420(13) 0.0386(5) Uani 1 1 d . . . . .
C01E C 0.5121(2) 0.30648(14) -0.01988(12) 0.0385(5) Uani 1 1 d . . . . .
H01G H 0.4629 0.2505 -0.0361 0.058 Uiso 1 1 calc R U . . .
H01H H 0.6057 0.2987 -0.0159 0.058 Uiso 1 1 calc R U . . .
H01I H 0.4749 0.3403 -0.0624 0.058 Uiso 1 1 calc R U . . .
C01F C 0.9738(2) 0.67618(16) -0.00993(15) 0.0460(5) Uani 1 1 d . . . . .
H3 H 0.9685 0.7127 0.0405 0.055 Uiso 1 1 calc R U . . .
C01G C 0.5544(2) 0.05204(14) 0.40798(14) 0.0413(5) Uani 1 1 d . . . . .
H01J H 0.5570 0.0719 0.4671 0.062 Uiso 1 1 calc R U . . .
H01K H 0.6448 0.0436 0.4045 0.062 Uiso 1 1 calc R U . . .
H01L H 0.5004 -0.0022 0.3848 0.062 Uiso 1 1 calc R U . . .
C01H C 0.2602(2) 0.08635(12) -0.01921(12) 0.0372(5) Uani 1 1 d . . . . .
C01I C 1.0525(2) 0.70120(17) -0.05483(16) 0.0472(6) Uani 1 1 d . . . . .
C01J C 0.9039(2) 0.59910(17) -0.03815(15) 0.0467(5) Uani 1 1 d . . . . .
C01K C 0.7847(2) 0.21795(16) 0.69334(14) 0.0469(5) Uani 1 1 d . . . . .
H01M H 0.8582 0.2118 0.6711 0.056 Uiso 1 1 calc R U . . .
C01L C 0.7918(2) 0.70344(15) 0.21273(15) 0.0454(5) Uani 1 1 d . . . . .
H01N H 0.7717 0.6599 0.1630 0.055 Uiso 1 1 calc R U . . .
C01M C 0.4418(3) 0.00749(13) 0.22124(14) 0.0451(5) Uani 1 1 d . . . . .
H01O H 0.3841 -0.0308 0.2366 0.068 Uiso 1 1 calc R U . . .
H01P H 0.5323 -0.0115 0.2347 0.068 Uiso 1 1 calc R U . . .
H01Q H 0.4086 0.0064 0.1607 0.068 Uiso 1 1 calc R U . . .
C01N C 1.0598(2) 0.6471(2) -0.12819(16) 0.0574(7) Uani 1 1 d . . . . .
H4 H 1.1127 0.6641 -0.1601 0.069 Uiso 1 1 calc R U . . .
C01O C 0.5594(3) 0.24983(17) 0.67953(14) 0.0492(6) Uani 1 1 d . . . . .
H01R H 0.4767 0.2654 0.6473 0.059 Uiso 1 1 calc R U . . .
C01P C 0.8588(2) 0.46115(17) 0.61823(13) 0.0421(5) Uani 1 1 d . . . . .
H01S H 0.8122 0.4563 0.6598 0.063 Uiso 1 1 calc R U . . .
H01T H 0.9196 0.5126 0.6387 0.063 Uiso 1 1 calc R U . . .
H01U H 0.9092 0.4106 0.6096 0.063 Uiso 1 1 calc R U . . .
C01Q C 0.1258(3) 0.09021(16) -0.03028(16) 0.0534(6) Uani 1 1 d . . . . .
H01V H 0.0934 0.1254 0.0109 0.064 Uiso 1 1 calc R U . . .
C01R C 0.9106(2) 0.54376(16) -0.11018(16) 0.0509(6) Uani 1 1 d . . . . .
C01S C 0.8301(3) 0.78575(17) 0.21040(17) 0.0559(6) Uani 1 1 d . . . . .
H01W H 0.8341 0.7989 0.1587 0.067 Uiso 1 1 calc R U . . .
C01T C 0.8623(3) 0.84845(16) 0.28240(18) 0.0594(7) Uani 1 1 d . . . . .
H01X H 0.8894 0.9047 0.2806 0.071 Uiso 1 1 calc R U . . .
C01U C 0.8149(3) 0.74846(15) 0.35981(15) 0.0524(6) Uani 1 1 d . . . . .
H01Y H 0.8091 0.7364 0.4115 0.063 Uiso 1 1 calc R U . . .
C01V C 0.9898(3) 0.5687(2) -0.15421(15) 0.0582(7) Uani 1 1 d . . . . .
H5 H 0.9964 0.5311 -0.2037 0.070 Uiso 1 1 calc R U . . .
C01W C 0.3088(3) 0.03432(15) -0.07900(14) 0.0561(7) Uani 1 1 d . . . . .
H01Z H 0.4018 0.0320 -0.0701 0.067 Uiso 1 1 calc R U . . .
C01X C 0.7485(3) 0.30305(18) 0.3056(2) 0.0575(7) Uani 1 1 d . . . . .
H2 H 0.6885 0.2525 0.2751 0.086 Uiso 1 1 calc R U . . .
H H 0.7147 0.3529 0.2827 0.086 Uiso 1 1 calc R U . . .
HA H 0.7540 0.3133 0.3656 0.086 Uiso 1 1 calc R U . . .
C01Y C 0.7969(3) 0.20438(18) 0.77385(16) 0.0577(7) Uani 1 1 d . . . . .
H01 H 0.8789 0.1883 0.8064 0.069 Uiso 1 1 calc R U . . .
C01Z C 0.6924(3) 0.21391(16) 0.80649(14) 0.0539(6) Uani 1 1 d . . . . .
H1 H 0.7019 0.2048 0.8617 0.065 Uiso 1 1 calc R U . . .
C020 C 0.8555(3) 0.83024(17) 0.35681(18) 0.0665(8) Uani 1 1 d . . . . .
H020 H 0.8786 0.8737 0.4066 0.080 Uiso 1 1 calc R U . . .
C021 C 0.5739(3) 0.23652(19) 0.75974(16) 0.0592(7) Uani 1 1 d . . . . .
H021 H 0.5012 0.2431 0.7826 0.071 Uiso 1 1 calc R U . . .
C022 C 0.0379(3) 0.0408(2) -0.10379(19) 0.0718(8) Uani 1 1 d . U . . .
H022 H -0.0554 0.0419 -0.1135 0.086 Uiso 1 1 calc R U . . .
C023 C 0.0910(4) -0.01001(18) -0.16251(17) 0.0800(9) Uani 1 1 d . U . . .
H023 H 0.0320 -0.0433 -0.2125 0.096 Uiso 1 1 calc R U . . .
C024 C 0.2223(4) -0.01328(19) -0.15044(17) 0.0789(9) Uani 1 1 d . U . . .
H024 H 0.2550 -0.0485 -0.1914 0.095 Uiso 1 1 calc R U . . .
C025 C 1.1899(4) 0.8111(3) -0.0700(3) 0.1107(17) Uani 1 1 d . . . . .
H02A H 1.1274 0.8168 -0.1237 0.166 Uiso 1 1 calc R U . . .
H02B H 1.2560 0.7711 -0.0807 0.166 Uiso 1 1 calc R U . . .
H02C H 1.2347 0.8671 -0.0398 0.166 Uiso 1 1 calc R U . . .


_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 O008 1.5904(13) . ?
P001 O00B 1.5908(14) . ?
P001 O00D 1.4577(14) . ?
P001 C014 1.7780(19) . ?
P002 O006 1.5897(13) . ?
P002 O007 1.5938(13) . ?
P002 O00C 1.4598(14) . ?
P002 C01A 1.7862(19) . ?
P003 O009 1.5885(13) . ?
P003 O00A 1.5905(13) . ?
P003 O00G 1.4582(16) . ?
P003 C01H 1.768(2) . ?
Cl00 C01D 1.730(2) . ?
Cl1 C01R 1.738(3) . ?
O006 C00Y 1.412(2) . ?
O007 C00J 1.415(2) . ?
O008 C00M 1.413(2) . ?
O009 C016 1.410(2) . ?
O00A C00O 1.411(2) . ?
O00B C00Z 1.412(2) . ?
O00E C011 1.354(2) . ?
O00E C01X 1.429(3) . ?
F00F C01C 1.350(2) . ?
F00H C01J 1.347(3) . ?
C00I C00J 1.394(2) . ?
C00I C00V 1.409(2) . ?
C00I C00X 1.524(2) . ?
C00J C00S 1.390(2) . ?
C00K C00Q 1.521(2) . ?
C00K C00R 1.412(2) . ?
C00K C016 1.393(2) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C00R 1.518(2) . ?
C00L C00U 1.523(2) . ?
C00M C00P 1.388(3) . ?
C00M C00U 1.391(2) . ?
C00N C00P 1.398(3) . ?
C00N C00Y 1.392(3) . ?
C00N C01B 1.509(3) . ?
C00O C00V 1.392(2) . ?
C00O C00W 1.388(3) . ?
C00P C01P 1.504(3) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00Q C00V 1.523(2) . ?
C00R C00Z 1.393(2) . ?
C00S C00W 1.400(3) . ?
C00S C018 1.504(2) . ?
C00T C00U 1.406(2) . ?
C00T C00X 1.522(2) . ?
C00T C00Y 1.393(2) . ?
C00W C01E 1.511(2) . ?
C00X H00E 0.9900 . ?
C00X H00F 0.9900 . ?
C00Z C012 1.387(3) . ?
O010 C01I 1.377(3) . ?
O010 C025 1.411(4) . ?
C011 C013 1.388(3) . ?
C011 C017 1.391(3) . ?
C012 C015 1.403(3) . ?
C012 C01G 1.507(3) . ?
C013 H013 0.9500 . ?
C013 C01C 1.377(3) . ?
C014 C01K 1.381(3) . ?
C014 C01O 1.382(3) . ?
C015 C016 1.389(3) . ?
C015 C01M 1.505(3) . ?
C017 H017 0.9500 . ?
C017 C019 1.375(3) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01D 1.388(3) . ?
C01A C01L 1.390(3) . ?
C01A C01U 1.383(3) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01C C01D 1.373(3) . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01F H3 0.9500 . ?
C01F C01I 1.378(3) . ?
C01F C01J 1.358(4) . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01H C01Q 1.378(4) . ?
C01H C01W 1.396(3) . ?
C01I C01N 1.388(4) . ?
C01J C01R 1.378(4) . ?
C01K H01M 0.9500 . ?
C01K C01Y 1.391(3) . ?
C01L H01N 0.9500 . ?
C01L C01S 1.385(3) . ?
C01M H01O 0.9800 . ?
C01M H01P 0.9800 . ?
C01M H01Q 0.9800 . ?
C01N H4 0.9500 . ?
C01N C01V 1.377(4) . ?
C01O H01R 0.9500 . ?
C01O C021 1.380(3) . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P H01U 0.9800 . ?
C01Q H01V 0.9500 . ?
C01Q C022 1.405(4) . ?
C01R C01V 1.370(4) . ?
C01S H01W 0.9500 . ?
C01S C01T 1.372(4) . ?
C01T H01X 0.9500 . ?
C01T C020 1.368(4) . ?
C01U H01Y 0.9500 . ?
C01U C020 1.388(3) . ?
C01V H5 0.9500 . ?
C01W H01Z 0.9500 . ?
C01W C024 1.367(4) . ?
C01X H2 0.9800 . ?
C01X H 0.9800 . ?
C01X HA 0.9800 . ?
C01Y H01 0.9500 . ?
C01Y C01Z 1.363(4) . ?
C01Z H1 0.9500 . ?
C01Z C021 1.367(4) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C023 1.402(5) . ?
C023 H023 0.9500 . ?
C023 C024 1.343(5) . ?
C024 H024 0.9500 . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O008 P001 O00B 103.37(7) . . ?
O008 P001 C014 101.43(8) . . ?
O00B P001 C014 102.99(8) . . ?
O00D P001 O008 114.88(8) . . ?
O00D P001 O00B 114.71(8) . . ?
O00D P001 C014 117.48(9) . . ?
O006 P002 O007 104.70(7) . . ?
O006 P002 C01A 100.98(8) . . ?
O007 P002 C01A 102.67(8) . . ?
O00C P002 O006 114.50(8) . . ?
O00C P002 O007 113.36(7) . . ?
O00C P002 C01A 118.79(9) . . ?
O009 P003 O00A 104.62(7) . . ?
O009 P003 C01H 101.04(9) . . ?
O00A P003 C01H 101.06(8) . . ?
O00G P003 O009 114.94(8) . . ?
O00G P003 O00A 114.82(8) . . ?
O00G P003 C01H 118.26(10) . . ?
C00Y O006 P002 121.79(11) . . ?
C00J O007 P002 120.78(11) . . ?
C00M O008 P001 121.28(10) . . ?
C016 O009 P003 123.22(11) . . ?
C00O O00A P003 123.53(11) . . ?
C00Z O00B P001 122.10(11) . . ?
C011 O00E C01X 117.85(17) . . ?
C00J C00I C00V 117.28(15) . . ?
C00J C00I C00X 119.92(15) . . ?
C00V C00I C00X 122.72(15) . . ?
C00I C00J O007 118.61(15) . . ?
C00S C00J O007 116.36(15) . . ?
C00S C00J C00I 124.88(16) . . ?
C00R C00K C00Q 123.19(15) . . ?
C016 C00K C00Q 119.68(15) . . ?
C016 C00K C00R 117.02(15) . . ?
H00A C00L H00B 107.6 . . ?
C00R C00L H00A 108.6 . . ?
C00R C00L H00B 108.6 . . ?
C00R C00L C00U 114.50(13) . . ?
C00U C00L H00A 108.6 . . ?
C00U C00L H00B 108.6 . . ?
C00P C00M O008 116.22(15) . . ?
C00P C00M C00U 125.27(17) . . ?
C00U C00M O008 118.33(15) . . ?
C00P C00N C01B 122.54(17) . . ?
C00Y C00N C00P 117.35(16) . . ?
C00Y C00N C01B 120.00(17) . . ?
C00V C00O O00A 117.99(15) . . ?
C00W C00O O00A 116.75(15) . . ?
C00W C00O C00V 125.01(16) . . ?
C00M C00P C00N 117.57(16) . . ?
C00M C00P C01P 119.63(17) . . ?
C00N C00P C01P 122.78(17) . . ?
C00K C00Q H00C 108.6 . . ?
C00K C00Q H00D 108.6 . . ?
C00K C00Q C00V 114.62(13) . . ?
H00C C00Q H00D 107.6 . . ?
C00V C00Q H00C 108.6 . . ?
C00V C00Q H00D 108.6 . . ?
C00K C00R C00L 122.17(15) . . ?
C00Z C00R C00K 117.52(16) . . ?
C00Z C00R C00L 120.15(15) . . ?
C00J C00S C00W 117.66(16) . . ?
C00J C00S C018 120.23(16) . . ?
C00W C00S C018 122.09(16) . . ?
C00U C00T C00X 123.32(15) . . ?
C00Y C00T C00U 117.04(15) . . ?
C00Y C00T C00X 119.51(15) . . ?
C00M C00U C00L 118.80(15) . . ?
C00M C00U C00T 117.40(16) . . ?
C00T C00U C00L 123.72(15) . . ?
C00I C00V C00Q 123.13(15) . . ?
C00O C00V C00I 117.42(15) . . ?
C00O C00V C00Q 119.39(15) . . ?
C00O C00W C00S 117.60(16) . . ?
C00O C00W C01E 120.73(17) . . ?
C00S C00W C01E 121.63(17) . . ?
C00I C00X H00E 108.4 . . ?
C00I C00X H00F 108.4 . . ?
C00T C00X C00I 115.50(13) . . ?
C00T C00X H00E 108.4 . . ?
C00T C00X H00F 108.4 . . ?
H00E C00X H00F 107.5 . . ?
C00N C00Y O006 116.17(15) . . ?
C00N C00Y C00T 125.33(17) . . ?
C00T C00Y O006 118.28(15) . . ?
C00R C00Z O00B 118.52(15) . . ?
C012 C00Z O00B 116.17(16) . . ?
C012 C00Z C00R 125.03(16) . . ?
C01I O010 C025 116.2(3) . . ?
O00E C011 C013 124.40(17) . . ?
O00E C011 C017 115.71(17) . . ?
C013 C011 C017 119.89(18) . . ?
C00Z C012 C015 117.45(16) . . ?
C00Z C012 C01G 120.75(17) . . ?
C015 C012 C01G 121.74(17) . . ?
C011 C013 H013 120.9 . . ?
C01C C013 C011 118.18(18) . . ?
C01C C013 H013 120.9 . . ?
C01K C014 P001 118.44(16) . . ?
C01K C014 C01O 119.55(19) . . ?
C01O C014 P001 121.87(16) . . ?
C012 C015 C01M 121.22(17) . . ?
C016 C015 C012 117.75(16) . . ?
C016 C015 C01M 120.94(17) . . ?
C00K C016 O009 117.95(15) . . ?
C015 C016 O009 116.67(15) . . ?
C015 C016 C00K 125.09(16) . . ?
C011 C017 H017 119.8 . . ?
C019 C017 C011 120.48(19) . . ?
C019 C017 H017 119.8 . . ?
C00S C018 H01A 109.5 . . ?
C00S C018 H01B 109.5 . . ?
C00S C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C017 C019 H019 119.9 . . ?
C017 C019 C01D 120.23(19) . . ?
C01D C019 H019 119.9 . . ?
C01L C01A P002 119.64(16) . . ?
C01U C01A P002 121.30(16) . . ?
C01U C01A C01L 119.05(19) . . ?
C00N C01B H01D 109.5 . . ?
C00N C01B H01E 109.5 . . ?
C00N C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
F00F C01C C013 118.09(19) . . ?
F00F C01C C01D 119.04(19) . . ?
C01D C01C C013 122.88(19) . . ?
C019 C01D Cl00 121.00(17) . . ?
C01C C01D Cl00 120.64(17) . . ?
C01C C01D C019 118.34(19) . . ?
C00W C01E H01G 109.5 . . ?
C00W C01E H01H 109.5 . . ?
C00W C01E H01I 109.5 . . ?
H01G C01E H01H 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C01I C01F H3 120.2 . . ?
C01J C01F H3 120.2 . . ?
C01J C01F C01I 119.6(2) . . ?
C012 C01G H01J 109.5 . . ?
C012 C01G H01K 109.5 . . ?
C012 C01G H01L 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
C01Q C01H P003 120.65(17) . . ?
C01Q C01H C01W 121.2(2) . . ?
C01W C01H P003 118.1(2) . . ?
O010 C01I C01F 115.2(2) . . ?
O010 C01I C01N 125.2(2) . . ?
C01F C01I C01N 119.6(2) . . ?
F00H C01J C01F 118.8(2) . . ?
F00H C01J C01R 119.2(2) . . ?
C01F C01J C01R 122.0(2) . . ?
C014 C01K H01M 120.3 . . ?
C014 C01K C01Y 119.4(2) . . ?
C01Y C01K H01M 120.3 . . ?
C01A C01L H01N 120.0 . . ?
C01S C01L C01A 120.0(2) . . ?
C01S C01L H01N 120.0 . . ?
C015 C01M H01O 109.5 . . ?
C015 C01M H01P 109.5 . . ?
C015 C01M H01Q 109.5 . . ?
H01O C01M H01P 109.5 . . ?
H01O C01M H01Q 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
C01I C01N H4 120.3 . . ?
C01V C01N C01I 119.3(2) . . ?
C01V C01N H4 120.3 . . ?
C014 C01O H01R 120.0 . . ?
C021 C01O C014 120.1(2) . . ?
C021 C01O H01R 120.0 . . ?
C00P C01P H01S 109.5 . . ?
C00P C01P H01T 109.5 . . ?
C00P C01P H01U 109.5 . . ?
H01S C01P H01T 109.5 . . ?
H01S C01P H01U 109.5 . . ?
H01T C01P H01U 109.5 . . ?
C01H C01Q H01V 120.8 . . ?
C01H C01Q C022 118.4(3) . . ?
C022 C01Q H01V 120.8 . . ?
C01J C01R Cl1 120.0(2) . . ?
C01V C01R Cl1 121.9(2) . . ?
C01V C01R C01J 118.2(2) . . ?
C01L C01S H01W 119.9 . . ?
C01T C01S C01L 120.3(2) . . ?
C01T C01S H01W 119.9 . . ?
C01S C01T H01X 119.9 . . ?
C020 C01T C01S 120.2(2) . . ?
C020 C01T H01X 119.9 . . ?
C01A C01U H01Y 119.9 . . ?
C01A C01U C020 120.2(2) . . ?
C020 C01U H01Y 119.9 . . ?
C01N C01V H5 119.4 . . ?
C01R C01V C01N 121.3(2) . . ?
C01R C01V H5 119.4 . . ?
C01H C01W H01Z 120.1 . . ?
C024 C01W C01H 119.9(3) . . ?
C024 C01W H01Z 120.1 . . ?
O00E C01X H2 109.5 . . ?
O00E C01X H 109.5 . . ?
O00E C01X HA 109.5 . . ?
H2 C01X H 109.5 . . ?
H2 C01X HA 109.5 . . ?
H C01X HA 109.5 . . ?
C01K C01Y H01 119.7 . . ?
C01Z C01Y C01K 120.7(2) . . ?
C01Z C01Y H01 119.7 . . ?
C01Y C01Z H1 120.0 . . ?
C01Y C01Z C021 119.9(2) . . ?
C021 C01Z H1 120.0 . . ?
C01T C020 C01U 120.2(2) . . ?
C01T C020 H020 119.9 . . ?
C01U C020 H020 119.9 . . ?
C01O C021 H021 119.8 . . ?
C01Z C021 C01O 120.4(2) . . ?
C01Z C021 H021 119.8 . . ?
C01Q C022 H022 120.8 . . ?
C023 C022 C01Q 118.5(3) . . ?
C023 C022 H022 120.8 . . ?
C022 C023 H023 118.9 . . ?
C024 C023 C022 122.2(3) . . ?
C024 C023 H023 118.9 . . ?
C01W C024 H024 120.1 . . ?
C023 C024 C01W 119.8(3) . . ?
C023 C024 H024 120.1 . . ?
O010 C025 H02A 109.5 . . ?
O010 C025 H02B 109.5 . . ?
O010 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O008 C00M C00P -99.55(16) . . . . ?
P001 O008 C00M C00U 84.93(17) . . . . ?
P001 O00B C00Z C00R -82.73(18) . . . . ?
P001 O00B C00Z C012 103.04(17) . . . . ?
P001 C014 C01K C01Y 176.2(2) . . . . ?
P001 C014 C01O C021 -175.7(2) . . . . ?
P002 O006 C00Y C00N 102.91(16) . . . . ?
P002 O006 C00Y C00T -82.28(17) . . . . ?
P002 O007 C00J C00I 82.17(17) . . . . ?
P002 O007 C00J C00S -102.06(16) . . . . ?
P002 C01A C01L C01S -179.7(2) . . . . ?
P002 C01A C01U C020 178.4(2) . . . . ?
P003 O009 C016 C00K 84.70(18) . . . . ?
P003 O009 C016 C015 -101.19(17) . . . . ?
P003 O00A C00O C00V -84.83(18) . . . . ?
P003 O00A C00O C00W 100.63(16) . . . . ?
P003 C01H C01Q C022 177.92(19) . . . . ?
P003 C01H C01W C024 -177.8(2) . . . . ?
Cl1 C01R C01V C01N 179.32(18) . . . . ?
O006 P002 O007 C00J -90.83(13) . . . . ?
O006 P002 C01A C01L -160.10(17) . . . . ?
O006 P002 C01A C01U 21.4(2) . . . . ?
O007 P002 O006 C00Y 91.95(13) . . . . ?
O007 P002 C01A C01L -52.13(19) . . . . ?
O007 P002 C01A C01U 129.39(19) . . . . ?
O007 C00J C00S C00W -171.88(15) . . . . ?
O007 C00J C00S C018 6.7(2) . . . . ?
O008 P001 O00B C00Z 89.77(14) . . . . ?
O008 P001 C014 C01K -116.50(18) . . . . ?
O008 P001 C014 C01O 59.1(2) . . . . ?
O008 C00M C00P C00N -174.11(15) . . . . ?
O008 C00M C00P C01P 4.3(2) . . . . ?
O008 C00M C00U C00L -3.6(2) . . . . ?
O008 C00M C00U C00T 173.34(14) . . . . ?
O009 P003 O00A C00O 87.28(14) . . . . ?
O009 P003 C01H C01Q 44.78(19) . . . . ?
O009 P003 C01H C01W -136.81(17) . . . . ?
O00A P003 O009 C016 -87.11(14) . . . . ?
O00A P003 C01H C01Q -62.69(19) . . . . ?
O00A P003 C01H C01W 115.73(17) . . . . ?
O00A C00O C00V C00I -170.82(14) . . . . ?
O00A C00O C00V C00Q 6.4(2) . . . . ?
O00A C00O C00W C00S 171.52(15) . . . . ?
O00A C00O C00W C01E -6.5(3) . . . . ?
O00B P001 O008 C00M -91.96(13) . . . . ?
O00B P001 C014 C01K 136.71(18) . . . . ?
O00B P001 C014 C01O -47.7(2) . . . . ?
O00B C00Z C012 C015 170.35(16) . . . . ?
O00B C00Z C012 C01G -6.7(3) . . . . ?
O00C P002 O006 C00Y -32.80(15) . . . . ?
O00C P002 O007 C00J 34.65(15) . . . . ?
O00C P002 C01A C01L 73.83(19) . . . . ?
O00C P002 C01A C01U -104.6(2) . . . . ?
O00D P001 O008 C00M 33.77(15) . . . . ?
O00D P001 O00B C00Z -36.06(16) . . . . ?
O00D P001 C014 C01K 9.6(2) . . . . ?
O00D P001 C014 C01O -174.80(18) . . . . ?
O00E C011 C013 C01C 179.91(19) . . . . ?
O00E C011 C017 C019 179.42(19) . . . . ?
F00F C01C C01D Cl00 1.4(3) . . . . ?
F00F C01C C01D C019 179.5(2) . . . . ?
O00G P003 O009 C016 39.74(16) . . . . ?
O00G P003 O00A C00O -39.64(16) . . . . ?
O00G P003 C01H C01Q 171.12(17) . . . . ?
O00G P003 C01H C01W -10.5(2) . . . . ?
F00H C01J C01R Cl1 -0.3(3) . . . . ?
F00H C01J C01R C01V 179.8(2) . . . . ?
C00I C00J C00S C00W 3.6(3) . . . . ?
C00I C00J C00S C018 -177.83(16) . . . . ?
C00J C00I C00V C00O -0.5(2) . . . . ?
C00J C00I C00V C00Q -177.60(15) . . . . ?
C00J C00I C00X C00T -88.59(19) . . . . ?
C00J C00S C00W C00O -0.8(2) . . . . ?
C00J C00S C00W C01E 177.20(17) . . . . ?
C00K C00Q C00V C00I -94.98(19) . . . . ?
C00K C00Q C00V C00O 87.92(19) . . . . ?
C00K C00R C00Z O00B -170.87(14) . . . . ?
C00K C00R C00Z C012 2.8(3) . . . . ?
C00L C00R C00Z O00B 4.6(2) . . . . ?
C00L C00R C00Z C012 178.29(16) . . . . ?
C00P C00M C00U C00L -178.67(16) . . . . ?
C00P C00M C00U C00T -1.7(3) . . . . ?
C00P C00N C00Y O006 172.56(15) . . . . ?
C00P C00N C00Y C00T -1.8(3) . . . . ?
C00Q C00K C00R C00L 1.5(2) . . . . ?
C00Q C00K C00R C00Z 176.87(15) . . . . ?
C00Q C00K C016 O009 -6.3(2) . . . . ?
C00Q C00K C016 C015 -179.88(16) . . . . ?
C00R C00K C00Q C00V 95.62(19) . . . . ?
C00R C00K C016 O009 170.04(14) . . . . ?
C00R C00K C016 C015 -3.5(3) . . . . ?
C00R C00L C00U C00M -89.35(18) . . . . ?
C00R C00L C00U C00T 93.91(19) . . . . ?
C00R C00Z C012 C015 -3.5(3) . . . . ?
C00R C00Z C012 C01G 179.47(18) . . . . ?
C00U C00L C00R C00K -96.41(19) . . . . ?
C00U C00L C00R C00Z 88.33(19) . . . . ?
C00U C00M C00P C00N 1.1(3) . . . . ?
C00U C00M C00P C01P 179.51(17) . . . . ?
C00U C00T C00X C00I -95.07(19) . . . . ?
C00U C00T C00Y O006 -173.13(14) . . . . ?
C00U C00T C00Y C00N 1.2(3) . . . . ?
C00V C00I C00J O007 172.44(14) . . . . ?
C00V C00I C00J C00S -2.9(3) . . . . ?
C00V C00I C00X C00T 94.75(19) . . . . ?
C00V C00O C00W C00S -2.6(3) . . . . ?
C00V C00O C00W C01E 179.40(17) . . . . ?
C00W C00O C00V C00I 3.2(3) . . . . ?
C00W C00O C00V C00Q -179.51(16) . . . . ?
C00X C00I C00J O007 -4.4(2) . . . . ?
C00X C00I C00J C00S -179.78(15) . . . . ?
C00X C00I C00V C00O 176.29(15) . . . . ?
C00X C00I C00V C00Q -0.9(2) . . . . ?
C00X C00T C00U C00L 1.4(2) . . . . ?
C00X C00T C00U C00M -175.36(15) . . . . ?
C00X C00T C00Y O006 3.0(2) . . . . ?
C00X C00T C00Y C00N 177.28(16) . . . . ?
C00Y C00N C00P C00M 0.7(2) . . . . ?
C00Y C00N C00P C01P -177.71(17) . . . . ?
C00Y C00T C00U C00L 177.38(15) . . . . ?
C00Y C00T C00U C00M 0.6(2) . . . . ?
C00Y C00T C00X C00I 89.06(19) . . . . ?
C00Z C012 C015 C016 0.6(3) . . . . ?
C00Z C012 C015 C01M -175.96(18) . . . . ?
O010 C01I C01N C01V 178.0(2) . . . . ?
C011 C013 C01C F00F -179.31(19) . . . . ?
C011 C013 C01C C01D 0.8(3) . . . . ?
C011 C017 C019 C01D 0.6(3) . . . . ?
C012 C015 C016 O009 -170.74(16) . . . . ?
C012 C015 C016 C00K 2.9(3) . . . . ?
C013 C011 C017 C019 -0.4(3) . . . . ?
C013 C01C C01D Cl00 -178.74(17) . . . . ?
C013 C01C C01D C019 -0.6(3) . . . . ?
C014 P001 O008 C00M 161.56(13) . . . . ?
C014 P001 O00B C00Z -164.93(14) . . . . ?
C014 C01K C01Y C01Z -0.6(4) . . . . ?
C014 C01O C021 C01Z -0.1(4) . . . . ?
C016 C00K C00Q C00V -88.26(19) . . . . ?
C016 C00K C00R C00L -174.72(15) . . . . ?
C016 C00K C00R C00Z 0.7(2) . . . . ?
C017 C011 C013 C01C -0.3(3) . . . . ?
C017 C019 C01D Cl00 178.01(17) . . . . ?
C017 C019 C01D C01C -0.2(3) . . . . ?
C018 C00S C00W C00O -179.34(16) . . . . ?
C018 C00S C00W C01E -1.3(3) . . . . ?
C01A P002 O006 C00Y -161.67(13) . . . . ?
C01A P002 O007 C00J 164.05(13) . . . . ?
C01A C01L C01S C01T 1.5(4) . . . . ?
C01A C01U C020 C01T 0.9(5) . . . . ?
C01B C00N C00P C00M 176.83(17) . . . . ?
C01B C00N C00P C01P -1.6(3) . . . . ?
C01B C00N C00Y O006 -3.7(2) . . . . ?
C01B C00N C00Y C00T -178.06(17) . . . . ?
C01F C01I C01N C01V -1.0(3) . . . . ?
C01F C01J C01R Cl1 179.38(19) . . . . ?
C01F C01J C01R C01V -0.6(4) . . . . ?
C01G C012 C015 C016 177.63(18) . . . . ?
C01G C012 C015 C01M 1.1(3) . . . . ?
C01H P003 O009 C016 168.25(14) . . . . ?
C01H P003 O00A C00O -168.09(14) . . . . ?
C01H C01Q C022 C023 -0.1(4) . . . . ?
C01H C01W C024 C023 -0.3(4) . . . . ?
C01I C01F C01J F00H -179.2(2) . . . . ?
C01I C01F C01J C01R 1.1(4) . . . . ?
C01I C01N C01V C01R 1.5(4) . . . . ?
C01J C01F C01I O010 -179.4(2) . . . . ?
C01J C01F C01I C01N -0.3(4) . . . . ?
C01J C01R C01V C01N -0.7(4) . . . . ?
C01K C014 C01O C021 -0.1(4) . . . . ?
C01K C01Y C01Z C021 0.4(4) . . . . ?
C01L C01A C01U C020 0.0(4) . . . . ?
C01L C01S C01T C020 -0.7(5) . . . . ?
C01M C015 C016 O009 5.8(3) . . . . ?
C01M C015 C016 C00K 179.46(19) . . . . ?
C01O C014 C01K C01Y 0.5(4) . . . . ?
C01Q C01H C01W C024 0.6(4) . . . . ?
C01Q C022 C023 C024 0.4(4) . . . . ?
C01S C01T C020 C01U -0.5(5) . . . . ?
C01U C01A C01L C01S -1.2(4) . . . . ?
C01W C01H C01Q C022 -0.4(3) . . . . ?
C01X O00E C011 C013 -0.9(3) . . . . ?
C01X O00E C011 C017 179.3(2) . . . . ?
C01Y C01Z C021 C01O 0.0(4) . . . . ?
C022 C023 C024 C01W -0.2(5) . . . . ?
C025 O010 C01I C01F -173.3(3) . . . . ?
C025 O010 C01I C01N 7.7(4) . . . . ?

_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_q1_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2251940'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C6 H9 N O3'
_chemical_formula_sum            'C51 H48 N O12 P3'
_chemical_formula_weight         959.81
_chemical_absolute_configuration ad
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.6588(5)
_cell_length_b                   16.0406(8)
_cell_length_c                   16.4140(8)
_cell_angle_alpha                62.242(2)
_cell_angle_beta                 89.152(2)
_cell_angle_gamma                84.690(2)
_cell_volume                     2239.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84720
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.336
_diffrn_reflns_theta_min         3.044
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                14826
_reflns_number_total             15926
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 6772 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.089(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0423
_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)+(0.0804P)²+0.7004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C03M) \\sim Ueq, Uanis(C03I) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
3.a Ternary CH refined with riding coordinates:
 C039(H039), C2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C010(H01C,H01D), C01B(H01A,H01B), C025(H02S,H02T), C02D(H02I,
 H02J), C02I(H02L,H02M), C03C(H03S,H03T), C03I(H03O,H03P), C03M(H03Q,H03R),
 C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00Z(H00Z), N01A(H01L), C01C(H01F), C01E(H01E), C01J(H01J),
 C01K(H01K), C01Q(H01Q), C01U(H01U), C01W(H01W), C01Z(H01Z), C02B(H02G),
 C02C(H02H), C02F(H02K), C02H(H02), C02K(H02N), C02L(H02O), C02N(H1), C02O(H2),
 C02P(H3), C02R(H5), C02S(H6), C02U(H7), C032(H032), C034(H034), C036(H036),
 C038(H038), C03A(H03G), C03B(H03H), C03D(H03L), N03G(H03N), C03J(H03M)
3.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00E), C01P(H01G,H01H,H01I), C021(H02A,H02B,H02C), C023(H02D,
 H02E,H02F), C027(H02U,H02V,H02W), C028(H02X,H02Y,H), C029(H8,HA,HB), C02A(H02Z,
 HC,HD), C02Q(H4,HE,HF), C02T(H02P,H02Q,H02R), C033(H03A,H03B,H03C), C037(H03D,
 H03E,H03F), C03K(H03I,H03J,H03K), C4(H4A,H4B,H4C)
;
_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 1.16767(13) 0.74122(8) -0.28139(9) 0.0314(3) Uani 1 1 d . . . . .
P002 P 1.30621(12) 0.23886(8) 0.07214(8) 0.0299(3) Uani 1 1 d . . . . .
P003 P 1.29485(13) 0.35265(10) -0.40837(9) 0.0361(3) Uani 1 1 d . . . . .
P004 P 1.65220(12) 0.75826(8) -0.07839(8) 0.0298(3) Uani 1 1 d . . . . .
P005 P 1.66477(14) 0.64895(10) 0.40120(9) 0.0350(3) Uani 1 1 d . . . . .
P006 P 1.79450(12) 0.25804(8) 0.27743(9) 0.0306(3) Uani 1 1 d . . . . .
O007 O 1.2676(4) 0.6998(2) -0.1925(3) 0.0336(8) Uani 1 1 d . . . . .
O008 O 1.1596(4) 0.3502(3) -0.3655(3) 0.0459(10) Uani 1 1 d . . . . .
O009 O 1.5354(4) 0.7965(2) -0.0325(3) 0.0345(8) Uani 1 1 d . . . . .
O00A O 1.7012(4) 0.2601(2) 0.3561(3) 0.0352(8) Uani 1 1 d . . . . .
O00B O 1.4180(4) 0.2874(3) -0.3395(3) 0.0391(9) Uani 1 1 d . . . . .
O00C O 1.3678(4) 0.3279(2) 0.0712(2) 0.0329(8) Uani 1 1 d . . . . .
O00D O 1.1676(4) 0.2566(3) 0.0302(3) 0.0378(9) Uani 1 1 d . . . . .
O00E O 1.5909(4) 0.6689(2) -0.0767(2) 0.0308(8) Uani 1 1 d . . . . .
O00F O 1.6085(4) 0.5483(3) 0.4506(3) 0.0371(9) Uani 1 1 d . . . . .
O00G O 1.4256(4) 0.1997(3) 0.0269(3) 0.0322(8) Uani 1 1 d . . . . .
O00H O 1.9209(4) 0.3065(3) 0.2625(3) 0.0384(9) Uani 1 1 d . . . . .
O00I O 1.3521(4) 0.4548(3) -0.4571(3) 0.0371(9) Uani 1 1 d . . . . .
O00J O 1.7914(4) 0.7384(3) -0.0358(3) 0.0394(9) Uani 1 1 d . . . . .
O00K O 1.0429(4) 0.6928(3) -0.2685(3) 0.0393(9) Uani 1 1 d . . . . .
O00L O 1.5398(4) 0.7142(3) 0.3314(3) 0.0353(8) Uani 1 1 d . . . . .
O00M O 0.9140(5) 0.6358(4) 0.1731(4) 0.0768(16) Uani 1 1 d . . . . .
C00N C 1.4462(5) 0.6186(3) 0.0897(4) 0.0290(11) Uani 1 1 d . . . . .
H00A H 1.3763 0.5812 0.1327 0.035 Uiso 1 1 calc R U . . .
H00B H 1.3976 0.6593 0.0294 0.035 Uiso 1 1 calc R U . . .
O00O O 1.6926(4) 0.2985(2) 0.1889(3) 0.0313(8) Uani 1 1 d . . . . .
C00P C 1.3232(5) 0.1517(4) 0.1908(4) 0.0322(11) Uani 1 1 d . . . . .
O00Q O 1.2665(4) 0.7400(3) -0.3601(3) 0.0371(8) Uani 1 1 d . . . . .
C00R C 1.3788(5) 0.5435(4) -0.1516(4) 0.0306(11) Uani 1 1 d . . . . .
C00S C 1.8296(6) 0.1032(4) 0.2450(4) 0.0371(12) Uani 1 1 d . . . . .
H00S H 1.8260 0.1478 0.1815 0.044 Uiso 1 1 calc R U . . .
C00T C 1.4154(5) 0.2685(4) -0.2466(4) 0.0346(12) Uani 1 1 d . . . . .
C00U C 1.4059(5) 0.4487(4) -0.0849(3) 0.0283(10) Uani 1 1 d . . . . .
C00V C 1.2274(6) 0.5987(4) -0.4778(4) 0.0390(12) Uani 1 1 d . . . . .
C00W C 1.8583(7) 0.2473(4) 0.5017(4) 0.0477(15) Uani 1 1 d . . . . .
H00C H 1.9321 0.2638 0.5303 0.072 Uiso 1 1 calc R U . . .
H00D H 1.8997 0.2229 0.4612 0.072 Uiso 1 1 calc R U . . .
H00E H 1.8072 0.1986 0.5497 0.072 Uiso 1 1 calc R U . . .
C00X C 1.2357(5) 0.4771(4) 0.0171(4) 0.0299(11) Uani 1 1 d . . . . .
C00Y C 1.2069(6) 0.6694(4) -0.4531(4) 0.0378(12) Uani 1 1 d . . . . .
C00Z C 1.1990(7) 0.3564(5) -0.5663(5) 0.0516(16) Uani 1 1 d . . . . .
H00Z H 1.1372 0.4086 -0.5721 0.062 Uiso 1 1 calc R U . . .
C010 C 1.5088(5) 0.4136(3) 0.2399(3) 0.0293(11) Uani 1 1 d . . . . .
H01C H 1.4163 0.4494 0.2312 0.035 Uiso 1 1 calc R U . . .
H01D H 1.4936 0.3472 0.2579 0.035 Uiso 1 1 calc R U . . .
C011 C 1.7482(5) 0.4251(4) 0.0452(4) 0.0306(11) Uani 1 1 d . . . . .
C012 C 1.3722(6) 0.1840(4) -0.1848(4) 0.0384(13) Uani 1 1 d . . . . .
C013 C 1.5634(5) 0.4879(4) 0.3433(4) 0.0304(11) Uani 1 1 d . . . . .
O014 O 1.0716(4) 0.3795(3) -0.1952(3) 0.0458(9) Uani 1 1 d . . . . .
C015 C 1.3335(5) 0.4197(4) -0.0022(4) 0.0289(11) Uani 1 1 d . . . . .
C016 C 1.6840(5) 0.3402(4) 0.3723(4) 0.0321(11) Uani 1 1 d . . . . .
C017 C 1.4573(5) 0.3374(4) -0.2248(4) 0.0301(11) Uani 1 1 d . . . . .
O018 O 1.7988(4) 0.6496(3) 0.3607(3) 0.0487(11) Uani 1 1 d . . . . .
C019 C 1.4586(5) 0.3150(3) -0.1301(4) 0.0293(11) Uani 1 1 d . . . . .
N01A N 0.9699(6) 0.1963(4) -0.0646(4) 0.0557(13) Uani 1 1 d . . . . .
H01L H 1.0307 0.2018 -0.0284 0.067 Uiso 1 1 calc R U . . .
C01B C 1.5078(5) 0.4280(3) -0.2997(4) 0.0300(11) Uani 1 1 d . . . . .
H01A H 1.5800 0.4479 -0.2720 0.036 Uiso 1 1 calc R U . . .
H01B H 1.5531 0.4134 -0.3467 0.036 Uiso 1 1 calc R U . . .
C01C C 1.5067(6) 0.8765(4) -0.2431(4) 0.0442(14) Uani 1 1 d . . . . .
H01F H 1.4253 0.8475 -0.2151 0.053 Uiso 1 1 calc R U . . .
C01D C 1.2837(5) 0.6004(3) -0.1308(4) 0.0311(11) Uani 1 1 d . . . . .
C01E C 1.2056(6) 0.1117(5) 0.2353(5) 0.0523(17) Uani 1 1 d . . . . .
H01E H 1.1183 0.1315 0.2028 0.063 Uiso 1 1 calc R U . . .
C01F C 1.5001(5) 0.6827(4) 0.1256(4) 0.0280(10) Uani 1 1 d . . . . .
C01G C 1.5869(5) 0.4158(4) 0.3188(4) 0.0294(10) Uani 1 1 d . . . . .
C01H C 1.1479(5) 0.8639(4) -0.3133(4) 0.0358(13) Uani 1 1 d . . . . .
C01I C 1.6751(5) 0.3953(3) 0.1266(4) 0.0276(10) Uani 1 1 d . . . . .
C01J C 1.1430(7) 0.9322(4) -0.4047(5) 0.0458(14) Uani 1 1 d . . . . .
H01J H 1.1550 0.9138 -0.4518 0.055 Uiso 1 1 calc R U . . .
C01K C 1.8509(6) -0.0585(4) 0.3639(5) 0.0464(15) Uani 1 1 d . . . . .
H01K H 1.8615 -0.1243 0.3821 0.056 Uiso 1 1 calc R U . . .
C01L C 1.3015(6) 0.3152(4) -0.4942(4) 0.0367(12) Uani 1 1 d . . . . .
C01M C 1.5018(5) 0.6613(3) 0.2184(4) 0.0286(10) Uani 1 1 d . . . . .
C01N C 1.5400(5) 0.7696(3) 0.0629(4) 0.0299(11) Uani 1 1 d . . . . .
C01O C 1.3713(6) 0.1615(4) -0.0902(4) 0.0365(12) Uani 1 1 d . . . . .
C01P C 1.7934(6) 0.5559(4) -0.1125(4) 0.0404(13) Uani 1 1 d . . . . .
H01G H 1.7692 0.6244 -0.1478 0.061 Uiso 1 1 calc R U . . .
H01H H 1.7640 0.5249 -0.1477 0.061 Uiso 1 1 calc R U . . .
H01I H 1.8943 0.5429 -0.1007 0.061 Uiso 1 1 calc R U . . .
C01Q C 1.8495(6) 0.0077(4) 0.2714(5) 0.0432(13) Uani 1 1 d . . . . .
H01Q H 1.8624 -0.0130 0.2260 0.052 Uiso 1 1 calc R U . . .
C01R C 1.8149(5) 0.1341(4) 0.3105(4) 0.0326(11) Uani 1 1 d . . . . .
C01S C 1.3230(6) 0.5218(4) -0.4250(4) 0.0327(11) Uani 1 1 d . . . . .
C01T C 1.5881(6) 0.8383(4) 0.0846(4) 0.0377(13) Uani 1 1 d . . . . .
C01U C 1.3932(7) 0.2435(5) -0.4915(4) 0.0459(14) Uani 1 1 d . . . . .
H01U H 1.4633 0.2148 -0.4439 0.055 Uiso 1 1 calc R U . . .
C01V C 1.3747(5) 0.5849(4) -0.3226(4) 0.0314(11) Uani 1 1 d . . . . .
C01W C 1.6762(7) 0.7543(4) 0.6153(4) 0.0452(14) Uani 1 1 d . . . . .
H01W H 1.6824 0.7780 0.6583 0.054 Uiso 1 1 calc R U . . .
O01X O 1.1237(6) 0.5780(4) 0.2401(5) 0.0872(18) Uani 1 1 d . . . . .
C01Y C 1.4135(5) 0.2274(4) -0.0680(4) 0.0321(11) Uani 1 1 d . . . . .
C01Z C 1.1880(7) 0.3220(5) -0.6275(5) 0.0501(15) Uani 1 1 d . . . . .
H01Z H 1.1156 0.3481 -0.6736 0.060 Uiso 1 1 calc R U . . .
C020 C 1.7204(6) 0.5182(4) -0.0217(4) 0.0314(11) Uani 1 1 d . . . . .
C021 C 1.1645(6) 0.4385(4) 0.1079(4) 0.0407(13) Uani 1 1 d . . . . .
H02A H 1.2190 0.3810 0.1530 0.061 Uiso 1 1 calc R U . . .
H02B H 1.0713 0.4233 0.1000 0.061 Uiso 1 1 calc R U . . .
H02C H 1.1569 0.4860 0.1299 0.061 Uiso 1 1 calc R U . . .
C022 C 1.5552(5) 0.5499(3) 0.0776(4) 0.0279(10) Uani 1 1 d . . . . .
C023 C 1.1074(7) 0.6394(4) -0.0368(4) 0.0400(13) Uani 1 1 d . . . . .
H02D H 1.0348 0.6043 0.0035 0.060 Uiso 1 1 calc R U . . .
H02E H 1.0653 0.6864 -0.0965 0.060 Uiso 1 1 calc R U . . .
H02F H 1.1542 0.6716 -0.0084 0.060 Uiso 1 1 calc R U . . .
C024 C 1.6383(6) 0.4804(4) 0.4189(4) 0.0342(11) Uani 1 1 d . . . . .
C025 C 1.4522(5) 0.5715(4) 0.2958(4) 0.0322(11) Uani 1 1 d . . . . .
H02S H 1.3777 0.5511 0.2703 0.039 Uiso 1 1 calc R U . . .
H02T H 1.4105 0.5872 0.3430 0.039 Uiso 1 1 calc R U . . .
C026 C 1.2112(5) 0.5723(4) -0.0507(4) 0.0306(11) Uani 1 1 d . . . . .
C027 C 1.8157(7) 0.4036(5) 0.5509(5) 0.0522(17) Uani 1 1 d . . . . .
H02U H 1.7717 0.3627 0.6082 0.078 Uiso 1 1 calc R U . . .
H02V H 1.8130 0.4677 0.5442 0.078 Uiso 1 1 calc R U . . .
H02W H 1.9126 0.3784 0.5526 0.078 Uiso 1 1 calc R U . . .
C028 C 1.8474(6) 0.3549(4) 0.0309(4) 0.0372(12) Uani 1 1 d . . . . .
H02X H 1.9272 0.3349 0.0742 0.056 Uiso 1 1 calc R U . . .
H02Y H 1.8799 0.3846 -0.0324 0.056 Uiso 1 1 calc R U . . .
H H 1.7995 0.2996 0.0415 0.056 Uiso 1 1 calc R U . . .
C029 C 1.0675(8) 0.4806(5) -0.2314(6) 0.0639(18) Uani 1 1 d . . . . .
H8 H 1.0371 0.5119 -0.2964 0.096 Uiso 1 1 calc R U . . .
HA H 1.1605 0.4976 -0.2257 0.096 Uiso 1 1 calc R U . . .
HB H 1.0021 0.5012 -0.1966 0.096 Uiso 1 1 calc R U . . .
C02A C 1.6370(8) 0.9269(4) 0.0091(5) 0.0512(16) Uani 1 1 d . . . . .
H02Z H 1.7181 0.9106 -0.0191 0.077 Uiso 1 1 calc R U . . .
HC H 1.6627 0.9679 0.0347 0.077 Uiso 1 1 calc R U . . .
HD H 1.5622 0.9602 -0.0377 0.077 Uiso 1 1 calc R U . . .
C02B C 1.4600(7) 0.0491(5) 0.3283(5) 0.0501(16) Uani 1 1 d . . . . .
H02G H 1.5475 0.0282 0.3605 0.060 Uiso 1 1 calc R U . . .
C02C C 1.3854(8) 0.2116(5) -0.5580(5) 0.0500(15) Uani 1 1 d . . . . .
H02H H 1.4526 0.1640 -0.5571 0.060 Uiso 1 1 calc R U . . .
C02D C 1.4515(5) 0.5852(4) -0.2422(4) 0.0323(11) Uani 1 1 d . . . . .
H02I H 1.5440 0.5495 -0.2335 0.039 Uiso 1 1 calc R U . . .
H02J H 1.4669 0.6514 -0.2589 0.039 Uiso 1 1 calc R U . . .
C02E C 1.5820(5) 0.4548(3) 0.1470(3) 0.0250(10) Uani 1 1 d . . . . .
C02F C 1.3427(7) 0.0099(5) 0.3711(4) 0.0516(16) Uani 1 1 d . . . . .
H02K H 1.3490 -0.0407 0.4322 0.062 Uiso 1 1 calc R U . . .
C02G C 1.6237(5) 0.5768(3) -0.0033(3) 0.0291(11) Uani 1 1 d . . . . .
C02H C 1.8367(7) -0.0269(4) 0.4289(5) 0.0478(14) Uani 1 1 d . . . . .
H02 H 1.8376 -0.0718 0.4923 0.057 Uiso 1 1 calc R U . . .
C02I C 1.5127(5) 0.3785(3) -0.0947(4) 0.0298(11) Uani 1 1 d . . . . .
H02L H 1.5592 0.3377 -0.0338 0.036 Uiso 1 1 calc R U . . .
H02M H 1.5845 0.4145 -0.1369 0.036 Uiso 1 1 calc R U . . .
C02J C 1.5446(5) 0.7298(4) 0.2394(4) 0.0320(11) Uani 1 1 d . . . . .
C02K C 1.1203(6) 1.0294(4) -0.4284(5) 0.0492(16) Uani 1 1 d . . . . .
H02N H 1.1170 1.0764 -0.4911 0.059 Uiso 1 1 calc R U . . .
C02L C 1.1042(7) 0.9880(4) -0.2683(5) 0.0491(15) Uani 1 1 d . . . . .
H02O H 1.0902 1.0074 -0.2220 0.059 Uiso 1 1 calc R U . . .
C02M C 1.0414(10) 0.6450(6) 0.1891(5) 0.075(2) Uani 1 1 d . . . . .
C02N C 1.8214(6) 0.0670(4) 0.4045(4) 0.0382(12) Uani 1 1 d . . . . .
H1 H 1.8152 0.0873 0.4505 0.046 Uiso 1 1 calc R U . . .
C02O C 1.5589(6) 0.7581(4) 0.4845(4) 0.0407(13) Uani 1 1 d . . . . .
H2 H 1.4848 0.7827 0.4397 0.049 Uiso 1 1 calc R U . . .
C02P C 1.6183(7) 0.9904(5) -0.3732(5) 0.0526(16) Uani 1 1 d . . . . .
H3 H 1.6114 1.0406 -0.4346 0.063 Uiso 1 1 calc R U . . .
C02Q C 1.6303(10) 0.8843(5) 0.2090(5) 0.065(2) Uani 1 1 d . . . . .
H4 H 1.5685 0.8827 0.2575 0.098 Uiso 1 1 calc R U . . .
HE H 1.6246 0.9488 0.1577 0.098 Uiso 1 1 calc R U . . .
HF H 1.7262 0.8648 0.2337 0.098 Uiso 1 1 calc R U . . .
C02R C 1.7714(7) 0.6829(5) 0.6198(5) 0.0522(17) Uani 1 1 d . . . . .
H5 H 1.8422 0.6559 0.6669 0.063 Uiso 1 1 calc R U . . .
C02S C 1.5713(8) 0.7915(4) 0.5475(4) 0.0473(15) Uani 1 1 d . . . . .
H6 H 1.5062 0.8411 0.5445 0.057 Uiso 1 1 calc R U . . .
C02T C 1.3203(7) 0.0712(4) -0.0176(5) 0.0460(14) Uani 1 1 d . . . . .
H02P H 1.2188 0.0795 -0.0153 0.069 Uiso 1 1 calc R U . . .
H02Q H 1.3620 0.0556 0.0424 0.069 Uiso 1 1 calc R U . . .
H02R H 1.3469 0.0198 -0.0328 0.069 Uiso 1 1 calc R U . . .
C02U C 1.5013(7) 0.9489(5) -0.3317(5) 0.0496(16) Uani 1 1 d . . . . .
H7 H 1.4147 0.9706 -0.3650 0.060 Uiso 1 1 calc R U . . .
C02V C 1.6577(6) 0.6878(4) 0.4881(4) 0.0375(12) Uani 1 1 d . . . . .
C02W C 0.8575(7) 0.1465(4) -0.0331(4) 0.0575(14) Uani 1 1 d . . . . .
C02X C 1.3990(5) 0.5112(4) -0.3483(4) 0.0312(11) Uani 1 1 d . . . . .
C02Y C 1.2803(6) 0.6617(4) -0.3780(4) 0.0342(12) Uani 1 1 d . . . . .
O02Z O 0.8480(5) 0.3912(4) -0.2317(5) 0.095(2) Uani 1 1 d . . . . .
C030 C 1.6349(5) 0.8464(3) -0.1950(4) 0.0306(11) Uani 1 1 d . . . . .
C031 C 1.5871(6) 0.8184(4) 0.1755(4) 0.0402(14) Uani 1 1 d . . . . .
C032 C 1.7423(8) 0.9612(6) -0.3284(5) 0.071(2) Uani 1 1 d . . . . .
H032 H 1.8224 0.9913 -0.3572 0.085 Uiso 1 1 calc R U . . .
C033 C 1.3287(8) 0.1136(5) -0.2154(5) 0.0545(17) Uani 1 1 d . . . . .
H03A H 1.4117 0.0780 -0.2227 0.082 Uiso 1 1 calc R U . . .
H03B H 1.2763 0.1479 -0.2743 0.082 Uiso 1 1 calc R U . . .
H03C H 1.2700 0.0697 -0.1688 0.082 Uiso 1 1 calc R U . . .
C034 C 1.1259(6) 0.8921(4) -0.2443(5) 0.0411(13) Uani 1 1 d . . . . .
H034 H 1.1259 0.8458 -0.1815 0.049 Uiso 1 1 calc R U . . .
C035 C 1.7620(6) 0.3322(4) 0.4473(4) 0.0366(12) Uani 1 1 d . . . . .
C036 C 1.2817(7) 0.2494(5) -0.6228(4) 0.0469(15) Uani 1 1 d . . . . .
H036 H 1.2731 0.2257 -0.6657 0.056 Uiso 1 1 calc R U . . .
C037 C 1.1493(7) 0.5992(5) -0.5569(4) 0.0493(16) Uani 1 1 d . . . . .
H03D H 1.0579 0.5764 -0.5367 0.074 Uiso 1 1 calc R U . . .
H03E H 1.2020 0.5577 -0.5776 0.074 Uiso 1 1 calc R U . . .
H03F H 1.1370 0.6638 -0.6079 0.074 Uiso 1 1 calc R U . . .
C038 C 1.2131(7) 0.0446(6) 0.3247(5) 0.0619(19) Uani 1 1 d . . . . .
H038 H 1.1306 0.0212 0.3559 0.074 Uiso 1 1 calc R U . . .
C039 C 0.9795(6) 0.2387(3) -0.1620(4) 0.0510(11) Uani 1 1 d . . . . .
H039 H 1.0737 0.2211 -0.1787 0.061 Uiso 1 1 calc R U . . .
C03A C 1.4503(6) 0.1197(5) 0.2372(4) 0.0446(15) Uani 1 1 d . . . . .
H03G H 1.5319 0.1461 0.2068 0.054 Uiso 1 1 calc R U . . .
C03B C 1.1032(7) 1.0545(4) -0.3599(5) 0.0503(16) Uani 1 1 d . . . . .
H03H H 1.0902 1.1198 -0.3757 0.060 Uiso 1 1 calc R U . . .
C03C C 0.8697(13) 0.1957(7) -0.1918(5) 0.099(4) Uani 1 1 d . . . . .
H03S H 0.8125 0.2455 -0.2444 0.119 Uiso 1 1 calc R U . . .
H03T H 0.9139 0.1493 -0.2105 0.119 Uiso 1 1 calc R U . . .
C03D C 1.7532(7) 0.8845(5) -0.2371(5) 0.0562(18) Uani 1 1 d . . . . .
H03L H 1.8414 0.8603 -0.2060 0.067 Uiso 1 1 calc R U . . .
O03E O 0.8299(8) 0.1036(4) 0.0493(3) 0.110(2) Uani 1 1 d . . . . .
C03F C 1.7390(6) 0.4066(4) 0.4708(4) 0.0345(11) Uani 1 1 d . . . . .
N03G N 1.0140(9) 0.7995(5) 0.0503(6) 0.084(2) Uani 1 1 d . . . . .
H03N H 0.9546 0.7817 0.0226 0.101 Uiso 1 1 calc R U . . .
C03H C 0.9539(7) 0.3459(5) -0.2017(5) 0.0507(14) Uani 1 1 d . . . . .
C03I C 1.1244(14) 0.8845(8) 0.1044(8) 0.120(4) Uani 1 1 d . U . . .
H03O H 1.2248 0.8872 0.0915 0.144 Uiso 1 1 calc R U . . .
H03P H 1.0905 0.9388 0.1149 0.144 Uiso 1 1 calc R U . . .
C03J C 1.7631(7) 0.6500(5) 0.5543(5) 0.0477(15) Uani 1 1 d . . . . .
H03M H 1.8300 0.6020 0.5558 0.057 Uiso 1 1 calc R U . . .
C03K C 1.1060(7) 0.7583(5) -0.5084(5) 0.0542(17) Uani 1 1 d . . . . .
H03I H 1.1579 0.8144 -0.5345 0.081 Uiso 1 1 calc R U . . .
H03J H 1.0354 0.7646 -0.4676 0.081 Uiso 1 1 calc R U . . .
H03K H 1.0606 0.7526 -0.5583 0.081 Uiso 1 1 calc R U . . .
C03L C 1.0401(10) 0.8848(5) 0.0238(5) 0.083(2) Uani 1 1 d . . . . .
C03M C 1.0988(17) 0.7947(9) 0.1839(9) 0.130(4) Uani 1 1 d . U . . .
H03Q H 1.0084 0.7987 0.2117 0.155 Uiso 1 1 calc R U . . .
H03R H 1.1745 0.7715 0.2315 0.155 Uiso 1 1 calc R U . . .
O03N O 1.0023(10) 0.9529(5) -0.0495(5) 0.139(3) Uani 1 1 d . . . . .
C2 C 1.0981(10) 0.7352(6) 0.1341(6) 0.098(2) Uani 1 1 d . . . . .
H2A H 1.1950 0.7236 0.1169 0.118 Uiso 1 1 calc R U . . .
C4 C 0.8682(8) 0.5439(6) 0.2181(6) 0.073(2) Uani 1 1 d . . . . .
H4A H 0.7996 0.5377 0.1784 0.110 Uiso 1 1 calc R U . . .
H4B H 0.8257 0.5339 0.2761 0.110 Uiso 1 1 calc R U . . .
H4C H 0.9478 0.4965 0.2309 0.110 Uiso 1 1 calc R U . . .
C1 C 0.7854(6) 0.1499(5) -0.1136(5) 0.0654(16) Uani 1 1 d . . . . .
H1A H 0.7728 0.0850 -0.1028 0.079 Uiso 1 1 calc R U . . .
H1B H 0.6926 0.1857 -0.1242 0.079 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 O007 1.588(4) . ?
P001 O00K 1.454(4) . ?
P001 O00Q 1.602(4) . ?
P001 C01H 1.777(5) . ?
P002 O00C 1.591(4) . ?
P002 O00D 1.457(4) . ?
P002 O00G 1.597(4) . ?
P002 C00P 1.790(6) . ?
P003 O008 1.470(4) . ?
P003 O00B 1.580(4) . ?
P003 O00I 1.601(4) . ?
P003 C01L 1.769(6) . ?
P004 O009 1.579(4) . ?
P004 O00E 1.589(4) . ?
P004 O00J 1.462(4) . ?
P004 C030 1.770(5) . ?
P005 O00F 1.577(4) . ?
P005 O00L 1.598(4) . ?
P005 O018 1.445(5) . ?
P005 C02V 1.801(6) . ?
P006 O00A 1.575(4) . ?
P006 O00H 1.465(4) . ?
P006 O00O 1.596(4) . ?
P006 C01R 1.792(5) . ?
O007 C01D 1.431(6) . ?
O009 C01N 1.416(6) . ?
O00A C016 1.423(6) . ?
O00B C00T 1.410(7) . ?
O00C C015 1.414(6) . ?
O00E C02G 1.414(6) . ?
O00F C024 1.418(7) . ?
O00G C01Y 1.411(7) . ?
O00I C01S 1.407(7) . ?
O00L C02J 1.412(6) . ?
O00M C02M 1.298(10) . ?
O00M C4 1.418(9) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C01F 1.533(7) . ?
C00N C022 1.531(7) . ?
O00O C01I 1.401(6) . ?
C00P C01E 1.382(8) . ?
C00P C03A 1.377(7) . ?
O00Q C02Y 1.412(7) . ?
C00R C00U 1.402(7) . ?
C00R C01D 1.385(8) . ?
C00R C02D 1.511(8) . ?
C00S H00S 0.9500 . ?
C00S C01Q 1.378(8) . ?
C00S C01R 1.378(8) . ?
C00T C012 1.361(8) . ?
C00T C017 1.403(7) . ?
C00U C015 1.411(8) . ?
C00U C02I 1.519(7) . ?
C00V C00Y 1.369(9) . ?
C00V C01S 1.394(8) . ?
C00V C037 1.507(8) . ?
C00W H00C 0.9800 . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00W C035 1.475(8) . ?
C00X C015 1.394(7) . ?
C00X C021 1.506(8) . ?
C00X C026 1.409(7) . ?
C00Y C02Y 1.379(8) . ?
C00Y C03K 1.540(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C01L 1.415(8) . ?
C00Z C01Z 1.362(10) . ?
C010 H01C 0.9900 . ?
C010 H01D 0.9900 . ?
C010 C01G 1.524(7) . ?
C010 C02E 1.542(7) . ?
C011 C01I 1.396(8) . ?
C011 C020 1.384(7) . ?
C011 C028 1.511(7) . ?
C012 C01O 1.421(8) . ?
C012 C033 1.526(8) . ?
C013 C01G 1.390(8) . ?
C013 C024 1.396(7) . ?
C013 C025 1.531(7) . ?
O014 C029 1.441(7) . ?
O014 C03H 1.328(7) . ?
C016 C01G 1.393(7) . ?
C016 C035 1.401(8) . ?
C017 C019 1.422(8) . ?
C017 C01B 1.521(7) . ?
C019 C01Y 1.403(7) . ?
C019 C02I 1.520(7) . ?
N01A H01L 0.8800 . ?
N01A C02W 1.358(8) . ?
N01A C039 1.422(8) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C02X 1.515(7) . ?
C01C H01F 0.9500 . ?
C01C C02U 1.373(9) . ?
C01C C030 1.398(8) . ?
C01D C026 1.380(8) . ?
C01E H01E 0.9500 . ?
C01E C038 1.355(10) . ?
C01F C01M 1.398(8) . ?
C01F C01N 1.379(7) . ?
C01H C01J 1.385(9) . ?
C01H C034 1.407(9) . ?
C01I C02E 1.403(7) . ?
C01J H01J 0.9500 . ?
C01J C02K 1.415(8) . ?
C01K H01K 0.9500 . ?
C01K C01Q 1.389(9) . ?
C01K C02H 1.378(10) . ?
C01L C01U 1.369(9) . ?
C01M C025 1.524(8) . ?
C01M C02J 1.391(7) . ?
C01N C01T 1.421(7) . ?
C01O C01Y 1.363(7) . ?
C01O C02T 1.506(8) . ?
C01P H01G 0.9800 . ?
C01P H01H 0.9800 . ?
C01P H01I 0.9800 . ?
C01P C020 1.514(8) . ?
C01Q H01Q 0.9500 . ?
C01R C02N 1.409(8) . ?
C01S C02X 1.398(8) . ?
C01T C02A 1.499(9) . ?
C01T C031 1.373(9) . ?
C01U H01U 0.9500 . ?
C01U C02C 1.410(9) . ?
C01V C02D 1.526(7) . ?
C01V C02X 1.429(7) . ?
C01V C02Y 1.396(7) . ?
C01W H01W 0.9500 . ?
C01W C02R 1.375(9) . ?
C01W C02S 1.387(9) . ?
O01X C02M 1.228(10) . ?
C01Z H01Z 0.9500 . ?
C01Z C036 1.381(10) . ?
C020 C02G 1.392(7) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 C02E 1.417(7) . ?
C022 C02G 1.372(8) . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C023 C026 1.496(7) . ?
C024 C03F 1.394(7) . ?
C025 H02S 0.9900 . ?
C025 H02T 0.9900 . ?
C027 H02U 0.9800 . ?
C027 H02V 0.9800 . ?
C027 H02W 0.9800 . ?
C027 C03F 1.497(8) . ?
C028 H02X 0.9800 . ?
C028 H02Y 0.9800 . ?
C028 H 0.9800 . ?
C029 H8 0.9800 . ?
C029 HA 0.9800 . ?
C029 HB 0.9800 . ?
C02A H02Z 0.9800 . ?
C02A HC 0.9800 . ?
C02A HD 0.9800 . ?
C02B H02G 0.9500 . ?
C02B C02F 1.368(10) . ?
C02B C03A 1.391(9) . ?
C02C H02H 0.9500 . ?
C02C C036 1.350(10) . ?
C02D H02I 0.9900 . ?
C02D H02J 0.9900 . ?
C02F H02K 0.9500 . ?
C02F C038 1.400(9) . ?
C02H H02 0.9500 . ?
C02H C02N 1.360(9) . ?
C02I H02L 0.9900 . ?
C02I H02M 0.9900 . ?
C02J C031 1.413(8) . ?
C02K H02N 0.9500 . ?
C02K C03B 1.365(11) . ?
C02L H02O 0.9500 . ?
C02L C034 1.395(8) . ?
C02L C03B 1.379(10) . ?
C02M C2 1.459(11) . ?
C02N H1 0.9500 . ?
C02O H2 0.9500 . ?
C02O C02S 1.379(8) . ?
C02O C02V 1.388(8) . ?
C02P H3 0.9500 . ?
C02P C02U 1.371(10) . ?
C02P C032 1.341(10) . ?
C02Q H4 0.9800 . ?
C02Q HE 0.9800 . ?
C02Q HF 0.9800 . ?
C02Q C031 1.492(8) . ?
C02R H5 0.9500 . ?
C02R C03J 1.407(9) . ?
C02S H6 0.9500 . ?
C02T H02P 0.9800 . ?
C02T H02Q 0.9800 . ?
C02T H02R 0.9800 . ?
C02U H7 0.9500 . ?
C02V C03J 1.374(8) . ?
C02W O03E 1.236(7) . ?
C02W C1 1.478(9) . ?
O02Z C03H 1.167(8) . ?
C030 C03D 1.367(9) . ?
C032 H032 0.9500 . ?
C032 C03D 1.426(9) . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
C034 H034 0.9500 . ?
C035 C03F 1.414(8) . ?
C036 H036 0.9500 . ?
C037 H03D 0.9800 . ?
C037 H03E 0.9800 . ?
C037 H03F 0.9800 . ?
C038 H038 0.9500 . ?
C039 H039 1.0000 . ?
C039 C03C 1.518(9) . ?
C039 C03H 1.524(8) . ?
C03A H03G 0.9500 . ?
C03B H03H 0.9500 . ?
C03C H03S 0.9900 . ?
C03C H03T 0.9900 . ?
C03C C1 1.433(11) . ?
C03D H03L 0.9500 . ?
N03G H03N 0.8800 . ?
N03G C03L 1.278(10) . ?
N03G C2 1.474(11) . ?
C03I H03O 0.9900 . ?
C03I H03P 0.9900 . ?
C03I C03L 1.562(14) . ?
C03I C03M 1.464(15) . ?
C03J H03M 0.9500 . ?
C03K H03I 0.9800 . ?
C03K H03J 0.9800 . ?
C03K H03K 0.9800 . ?
C03L O03N 1.220(10) . ?
C03M H03Q 0.9900 . ?
C03M H03R 0.9900 . ?
C03M C2 1.518(17) . ?
C2 H2A 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 P001 O00Q 104.2(2) . . ?
O007 P001 C01H 101.8(2) . . ?
O00K P001 O007 114.3(2) . . ?
O00K P001 O00Q 115.0(2) . . ?
O00K P001 C01H 118.3(3) . . ?
O00Q P001 C01H 101.2(2) . . ?
O00C P002 O00G 103.2(2) . . ?
O00C P002 C00P 103.4(2) . . ?
O00D P002 O00C 115.8(2) . . ?
O00D P002 O00G 115.4(2) . . ?
O00D P002 C00P 115.3(2) . . ?
O00G P002 C00P 101.9(2) . . ?
O008 P003 O00B 114.6(2) . . ?
O008 P003 O00I 114.5(2) . . ?
O008 P003 C01L 115.6(3) . . ?
O00B P003 O00I 103.4(2) . . ?
O00B P003 C01L 102.7(2) . . ?
O00I P003 C01L 104.4(2) . . ?
O009 P004 O00E 103.2(2) . . ?
O009 P004 C030 101.6(2) . . ?
O00E P004 C030 105.0(2) . . ?
O00J P004 O009 115.2(2) . . ?
O00J P004 O00E 114.3(2) . . ?
O00J P004 C030 115.8(2) . . ?
O00F P005 O00L 103.4(2) . . ?
O00F P005 C02V 103.9(2) . . ?
O00L P005 C02V 102.8(2) . . ?
O018 P005 O00F 114.1(2) . . ?
O018 P005 O00L 115.8(2) . . ?
O018 P005 C02V 115.3(3) . . ?
O00A P006 O00O 105.2(2) . . ?
O00A P006 C01R 101.6(2) . . ?
O00H P006 O00A 114.6(2) . . ?
O00H P006 O00O 114.3(2) . . ?
O00H P006 C01R 117.6(2) . . ?
O00O P006 C01R 101.7(2) . . ?
C01D O007 P001 120.6(3) . . ?
C01N O009 P004 121.9(3) . . ?
C016 O00A P006 122.3(3) . . ?
C00T O00B P003 119.7(3) . . ?
C015 O00C P002 120.4(3) . . ?
C02G O00E P004 121.4(3) . . ?
C024 O00F P005 121.8(4) . . ?
C01Y O00G P002 118.5(3) . . ?
C01S O00I P003 122.4(4) . . ?
C02J O00L P005 118.3(3) . . ?
C02M O00M C4 117.8(6) . . ?
H00A C00N H00B 107.3 . . ?
C01F C00N H00A 108.2 . . ?
C01F C00N H00B 108.2 . . ?
C022 C00N H00A 108.2 . . ?
C022 C00N H00B 108.2 . . ?
C022 C00N C01F 116.4(4) . . ?
C01I O00O P006 121.5(3) . . ?
C01E C00P P002 118.6(4) . . ?
C03A C00P P002 122.1(4) . . ?
C03A C00P C01E 119.2(5) . . ?
C02Y O00Q P001 121.3(3) . . ?
C00U C00R C02D 122.7(5) . . ?
C01D C00R C00U 117.4(5) . . ?
C01D C00R C02D 119.9(5) . . ?
C01Q C00S H00S 119.9 . . ?
C01R C00S H00S 119.9 . . ?
C01R C00S C01Q 120.3(6) . . ?
C012 C00T O00B 116.9(5) . . ?
C012 C00T C017 125.0(5) . . ?
C017 C00T O00B 118.1(5) . . ?
C00R C00U C015 116.8(5) . . ?
C00R C00U C02I 124.0(5) . . ?
C015 C00U C02I 119.1(5) . . ?
C00Y C00V C01S 117.5(5) . . ?
C00Y C00V C037 123.3(5) . . ?
C01S C00V C037 119.2(5) . . ?
H00C C00W H00D 109.5 . . ?
H00C C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C035 C00W H00C 109.5 . . ?
C035 C00W H00D 109.5 . . ?
C035 C00W H00E 109.5 . . ?
C015 C00X C021 120.7(5) . . ?
C015 C00X C026 116.8(5) . . ?
C026 C00X C021 122.4(5) . . ?
C00V C00Y C02Y 119.3(5) . . ?
C00V C00Y C03K 121.5(5) . . ?
C02Y C00Y C03K 119.2(6) . . ?
C01L C00Z H00Z 119.6 . . ?
C01Z C00Z H00Z 119.6 . . ?
C01Z C00Z C01L 120.8(6) . . ?
H01C C010 H01D 107.5 . . ?
C01G C010 H01C 108.5 . . ?
C01G C010 H01D 108.5 . . ?
C01G C010 C02E 115.2(4) . . ?
C02E C010 H01C 108.5 . . ?
C02E C010 H01D 108.5 . . ?
C01I C011 C028 119.8(5) . . ?
C020 C011 C01I 117.7(5) . . ?
C020 C011 C028 122.5(5) . . ?
C00T C012 C01O 118.6(5) . . ?
C00T C012 C033 121.1(6) . . ?
C01O C012 C033 120.3(5) . . ?
C01G C013 C024 118.3(5) . . ?
C01G C013 C025 123.3(5) . . ?
C024 C013 C025 118.3(5) . . ?
C03H O014 C029 116.6(5) . . ?
C00U C015 O00C 119.2(4) . . ?
C00X C015 O00C 115.4(5) . . ?
C00X C015 C00U 125.2(5) . . ?
C01G C016 O00A 119.4(5) . . ?
C01G C016 C035 125.3(5) . . ?
C035 C016 O00A 115.1(4) . . ?
C00T C017 C019 116.8(5) . . ?
C00T C017 C01B 120.2(5) . . ?
C019 C017 C01B 122.9(5) . . ?
C017 C019 C02I 123.0(5) . . ?
C01Y C019 C017 116.8(5) . . ?
C01Y C019 C02I 120.0(5) . . ?
C02W N01A H01L 123.4 . . ?
C02W N01A C039 113.2(5) . . ?
C039 N01A H01L 123.4 . . ?
C017 C01B H01A 108.1 . . ?
C017 C01B H01B 108.1 . . ?
H01A C01B H01B 107.3 . . ?
C02X C01B C017 116.7(4) . . ?
C02X C01B H01A 108.1 . . ?
C02X C01B H01B 108.1 . . ?
C02U C01C H01F 120.8 . . ?
C02U C01C C030 118.4(6) . . ?
C030 C01C H01F 120.8 . . ?
C00R C01D O007 118.4(5) . . ?
C026 C01D O007 115.3(5) . . ?
C026 C01D C00R 126.0(5) . . ?
C00P C01E H01E 119.6 . . ?
C038 C01E C00P 120.9(6) . . ?
C038 C01E H01E 119.6 . . ?
C01M C01F C00N 123.6(5) . . ?
C01N C01F C00N 118.8(5) . . ?
C01N C01F C01M 117.4(5) . . ?
C013 C01G C010 123.6(5) . . ?
C013 C01G C016 117.3(5) . . ?
C016 C01G C010 119.1(5) . . ?
C01J C01H P001 121.4(5) . . ?
C01J C01H C034 119.3(5) . . ?
C034 C01H P001 119.1(4) . . ?
O00O C01I C02E 118.9(5) . . ?
C011 C01I O00O 116.8(4) . . ?
C011 C01I C02E 124.2(5) . . ?
C01H C01J H01J 119.8 . . ?
C01H C01J C02K 120.3(7) . . ?
C02K C01J H01J 119.8 . . ?
C01Q C01K H01K 120.6 . . ?
C02H C01K H01K 120.6 . . ?
C02H C01K C01Q 118.8(5) . . ?
C00Z C01L P003 118.2(5) . . ?
C01U C01L P003 123.9(4) . . ?
C01U C01L C00Z 117.6(5) . . ?
C01F C01M C025 124.2(5) . . ?
C02J C01M C01F 116.8(5) . . ?
C02J C01M C025 118.8(5) . . ?
O009 C01N C01T 114.4(5) . . ?
C01F C01N O009 119.8(4) . . ?
C01F C01N C01T 125.7(5) . . ?
C012 C01O C02T 122.0(5) . . ?
C01Y C01O C012 116.9(5) . . ?
C01Y C01O C02T 121.0(5) . . ?
H01G C01P H01H 109.5 . . ?
H01G C01P H01I 109.5 . . ?
H01H C01P H01I 109.5 . . ?
C020 C01P H01G 109.5 . . ?
C020 C01P H01H 109.5 . . ?
C020 C01P H01I 109.5 . . ?
C00S C01Q C01K 120.5(6) . . ?
C00S C01Q H01Q 119.8 . . ?
C01K C01Q H01Q 119.8 . . ?
C00S C01R P006 120.8(4) . . ?
C00S C01R C02N 119.2(5) . . ?
C02N C01R P006 120.0(4) . . ?
C00V C01S O00I 116.3(5) . . ?
C00V C01S C02X 124.9(5) . . ?
C02X C01S O00I 118.6(5) . . ?
C01N C01T C02A 119.4(5) . . ?
C031 C01T C01N 116.9(5) . . ?
C031 C01T C02A 123.6(5) . . ?
C01L C01U H01U 119.4 . . ?
C01L C01U C02C 121.2(6) . . ?
C02C C01U H01U 119.4 . . ?
C02X C01V C02D 123.3(5) . . ?
C02Y C01V C02D 119.9(5) . . ?
C02Y C01V C02X 116.8(5) . . ?
C02R C01W H01W 120.2 . . ?
C02R C01W C02S 119.6(5) . . ?
C02S C01W H01W 120.2 . . ?
C019 C01Y O00G 117.9(5) . . ?
C01O C01Y O00G 115.9(5) . . ?
C01O C01Y C019 125.8(5) . . ?
C00Z C01Z H01Z 119.9 . . ?
C00Z C01Z C036 120.2(6) . . ?
C036 C01Z H01Z 119.9 . . ?
C011 C020 C01P 121.1(5) . . ?
C011 C020 C02G 118.3(5) . . ?
C02G C020 C01P 120.6(5) . . ?
C00X C021 H02A 109.5 . . ?
C00X C021 H02B 109.5 . . ?
C00X C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C02E C022 C00N 121.2(5) . . ?
C02G C022 C00N 120.9(4) . . ?
C02G C022 C02E 117.8(5) . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C026 C023 H02D 109.5 . . ?
C026 C023 H02E 109.5 . . ?
C026 C023 H02F 109.5 . . ?
C013 C024 O00F 119.8(5) . . ?
C03F C024 O00F 115.4(5) . . ?
C03F C024 C013 124.7(5) . . ?
C013 C025 H02S 108.3 . . ?
C013 C025 H02T 108.3 . . ?
C01M C025 C013 116.0(4) . . ?
C01M C025 H02S 108.3 . . ?
C01M C025 H02T 108.3 . . ?
H02S C025 H02T 107.4 . . ?
C00X C026 C023 120.9(5) . . ?
C01D C026 C00X 117.6(5) . . ?
C01D C026 C023 121.4(5) . . ?
H02U C027 H02V 109.5 . . ?
H02U C027 H02W 109.5 . . ?
H02V C027 H02W 109.5 . . ?
C03F C027 H02U 109.5 . . ?
C03F C027 H02V 109.5 . . ?
C03F C027 H02W 109.5 . . ?
C011 C028 H02X 109.5 . . ?
C011 C028 H02Y 109.5 . . ?
C011 C028 H 109.5 . . ?
H02X C028 H02Y 109.5 . . ?
H02X C028 H 109.5 . . ?
H02Y C028 H 109.5 . . ?
O014 C029 H8 109.5 . . ?
O014 C029 HA 109.5 . . ?
O014 C029 HB 109.5 . . ?
H8 C029 HA 109.5 . . ?
H8 C029 HB 109.5 . . ?
HA C029 HB 109.5 . . ?
C01T C02A H02Z 109.5 . . ?
C01T C02A HC 109.5 . . ?
C01T C02A HD 109.5 . . ?
H02Z C02A HC 109.5 . . ?
H02Z C02A HD 109.5 . . ?
HC C02A HD 109.5 . . ?
C02F C02B H02G 120.2 . . ?
C02F C02B C03A 119.6(6) . . ?
C03A C02B H02G 120.2 . . ?
C01U C02C H02H 120.3 . . ?
C036 C02C C01U 119.4(6) . . ?
C036 C02C H02H 120.3 . . ?
C00R C02D C01V 115.4(4) . . ?
C00R C02D H02I 108.4 . . ?
C00R C02D H02J 108.4 . . ?
C01V C02D H02I 108.4 . . ?
C01V C02D H02J 108.4 . . ?
H02I C02D H02J 107.5 . . ?
C01I C02E C010 119.4(4) . . ?
C01I C02E C022 117.0(5) . . ?
C022 C02E C010 123.5(4) . . ?
C02B C02F H02K 120.1 . . ?
C02B C02F C038 119.8(6) . . ?
C038 C02F H02K 120.1 . . ?
C020 C02G O00E 116.0(5) . . ?
C022 C02G O00E 119.1(5) . . ?
C022 C02G C020 124.9(5) . . ?
C01K C02H H02 119.2 . . ?
C02N C02H C01K 121.6(6) . . ?
C02N C02H H02 119.2 . . ?
C00U C02I C019 116.6(4) . . ?
C00U C02I H02L 108.1 . . ?
C00U C02I H02M 108.1 . . ?
C019 C02I H02L 108.1 . . ?
C019 C02I H02M 108.1 . . ?
H02L C02I H02M 107.3 . . ?
O00L C02J C031 115.0(4) . . ?
C01M C02J O00L 119.1(5) . . ?
C01M C02J C031 125.9(5) . . ?
C01J C02K H02N 120.5 . . ?
C03B C02K C01J 119.0(6) . . ?
C03B C02K H02N 120.5 . . ?
C034 C02L H02O 120.3 . . ?
C03B C02L H02O 120.3 . . ?
C03B C02L C034 119.4(7) . . ?
O00M C02M C2 119.2(7) . . ?
O01X C02M O00M 123.2(7) . . ?
O01X C02M C2 116.9(8) . . ?
C01R C02N H1 120.2 . . ?
C02H C02N C01R 119.6(6) . . ?
C02H C02N H1 120.2 . . ?
C02S C02O H2 120.8 . . ?
C02S C02O C02V 118.3(5) . . ?
C02V C02O H2 120.8 . . ?
C02U C02P H3 119.6 . . ?
C032 C02P H3 119.6 . . ?
C032 C02P C02U 120.8(6) . . ?
H4 C02Q HE 109.5 . . ?
H4 C02Q HF 109.5 . . ?
HE C02Q HF 109.5 . . ?
C031 C02Q H4 109.5 . . ?
C031 C02Q HE 109.5 . . ?
C031 C02Q HF 109.5 . . ?
C01W C02R H5 120.2 . . ?
C01W C02R C03J 119.6(6) . . ?
C03J C02R H5 120.2 . . ?
C01W C02S H6 119.2 . . ?
C02O C02S C01W 121.6(6) . . ?
C02O C02S H6 119.2 . . ?
C01O C02T H02P 109.5 . . ?
C01O C02T H02Q 109.5 . . ?
C01O C02T H02R 109.5 . . ?
H02P C02T H02Q 109.5 . . ?
H02P C02T H02R 109.5 . . ?
H02Q C02T H02R 109.5 . . ?
C01C C02U H7 119.3 . . ?
C02P C02U C01C 121.4(6) . . ?
C02P C02U H7 119.3 . . ?
C02O C02V P005 122.2(4) . . ?
C03J C02V P005 116.3(4) . . ?
C03J C02V C02O 121.2(5) . . ?
N01A C02W C1 107.3(5) . . ?
O03E C02W N01A 123.8(6) . . ?
O03E C02W C1 128.8(6) . . ?
C01S C02X C01B 120.5(5) . . ?
C01S C02X C01V 116.8(5) . . ?
C01V C02X C01B 122.5(5) . . ?
C00Y C02Y O00Q 117.6(5) . . ?
C00Y C02Y C01V 124.7(5) . . ?
C01V C02Y O00Q 117.6(5) . . ?
C01C C030 P004 122.2(4) . . ?
C03D C030 P004 117.2(4) . . ?
C03D C030 C01C 120.7(5) . . ?
C01T C031 C02J 117.1(5) . . ?
C01T C031 C02Q 123.4(6) . . ?
C02J C031 C02Q 119.5(6) . . ?
C02P C032 H032 120.2 . . ?
C02P C032 C03D 119.6(6) . . ?
C03D C032 H032 120.2 . . ?
C012 C033 H03A 109.5 . . ?
C012 C033 H03B 109.5 . . ?
C012 C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C01H C034 H034 120.0 . . ?
C02L C034 C01H 120.0(6) . . ?
C02L C034 H034 120.0 . . ?
C016 C035 C00W 121.0(5) . . ?
C016 C035 C03F 117.0(5) . . ?
C03F C035 C00W 122.0(5) . . ?
C01Z C036 H036 119.7 . . ?
C02C C036 C01Z 120.7(6) . . ?
C02C C036 H036 119.7 . . ?
C00V C037 H03D 109.5 . . ?
C00V C037 H03E 109.5 . . ?
C00V C037 H03F 109.5 . . ?
H03D C037 H03E 109.5 . . ?
H03D C037 H03F 109.5 . . ?
H03E C037 H03F 109.5 . . ?
C01E C038 C02F 119.9(6) . . ?
C01E C038 H038 120.0 . . ?
C02F C038 H038 120.0 . . ?
N01A C039 H039 110.0 . . ?
N01A C039 C03C 104.1(4) . . ?
N01A C039 C03H 109.0(4) . . ?
C03C C039 H039 110.0 . . ?
C03C C039 C03H 113.7(6) . . ?
C03H C039 H039 110.0 . . ?
C00P C03A C02B 120.4(6) . . ?
C00P C03A H03G 119.8 . . ?
C02B C03A H03G 119.8 . . ?
C02K C03B C02L 122.0(5) . . ?
C02K C03B H03H 119.0 . . ?
C02L C03B H03H 119.0 . . ?
C039 C03C H03S 110.5 . . ?
C039 C03C H03T 110.5 . . ?
H03S C03C H03T 108.7 . . ?
C1 C03C C039 106.2(6) . . ?
C1 C03C H03S 110.5 . . ?
C1 C03C H03T 110.5 . . ?
C030 C03D C032 118.9(6) . . ?
C030 C03D H03L 120.5 . . ?
C032 C03D H03L 120.5 . . ?
C024 C03F C027 121.7(5) . . ?
C024 C03F C035 117.3(5) . . ?
C035 C03F C027 121.0(5) . . ?
C03L N03G H03N 125.1 . . ?
C03L N03G C2 109.9(8) . . ?
C2 N03G H03N 125.1 . . ?
O014 C03H C039 108.9(5) . . ?
O02Z C03H O014 125.2(6) . . ?
O02Z C03H C039 125.8(6) . . ?
H03O C03I H03P 109.0 . . ?
C03L C03I H03O 111.0 . . ?
C03L C03I H03P 111.0 . . ?
C03M C03I H03O 111.0 . . ?
C03M C03I H03P 111.0 . . ?
C03M C03I C03L 103.7(8) . . ?
C02R C03J H03M 120.2 . . ?
C02V C03J C02R 119.6(6) . . ?
C02V C03J H03M 120.2 . . ?
C00Y C03K H03I 109.5 . . ?
C00Y C03K H03J 109.5 . . ?
C00Y C03K H03K 109.5 . . ?
H03I C03K H03J 109.5 . . ?
H03I C03K H03K 109.5 . . ?
H03J C03K H03K 109.5 . . ?
N03G C03L C03I 106.6(7) . . ?
O03N C03L N03G 125.9(9) . . ?
O03N C03L C03I 127.4(8) . . ?
C03I C03M H03Q 112.2 . . ?
C03I C03M H03R 112.2 . . ?
C03I C03M C2 97.9(10) . . ?
H03Q C03M H03R 109.8 . . ?
C2 C03M H03Q 112.2 . . ?
C2 C03M H03R 112.2 . . ?
C02M C2 N03G 113.9(7) . . ?
C02M C2 C03M 112.7(9) . . ?
C02M C2 H2A 109.5 . . ?
N03G C2 C03M 101.5(8) . . ?
N03G C2 H2A 109.5 . . ?
C03M C2 H2A 109.5 . . ?
O00M C4 H4A 109.5 . . ?
O00M C4 H4B 109.5 . . ?
O00M C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02W C1 H1A 110.2 . . ?
C02W C1 H1B 110.2 . . ?
C03C C1 C02W 107.6(6) . . ?
C03C C1 H1A 110.2 . . ?
C03C C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O007 C01D C00R 84.0(5) . . . . ?
P001 O007 C01D C026 -102.2(5) . . . . ?
P001 O00Q C02Y C00Y 101.3(5) . . . . ?
P001 O00Q C02Y C01V -83.2(6) . . . . ?
P001 C01H C01J C02K 176.9(5) . . . . ?
P001 C01H C034 C02L -177.2(5) . . . . ?
P002 O00C C015 C00U -81.5(5) . . . . ?
P002 O00C C015 C00X 103.4(4) . . . . ?
P002 O00G C01Y C019 83.1(5) . . . . ?
P002 O00G C01Y C01O -103.1(5) . . . . ?
P002 C00P C01E C038 179.2(6) . . . . ?
P002 C00P C03A C02B -177.3(5) . . . . ?
P003 O00B C00T C012 99.8(5) . . . . ?
P003 O00B C00T C017 -80.4(5) . . . . ?
P003 O00I C01S C00V -106.5(5) . . . . ?
P003 O00I C01S C02X 78.7(6) . . . . ?
P003 C01L C01U C02C 174.5(5) . . . . ?
P004 O009 C01N C01F -78.8(6) . . . . ?
P004 O009 C01N C01T 100.9(5) . . . . ?
P004 O00E C02G C020 -103.6(4) . . . . ?
P004 O00E C02G C022 79.5(5) . . . . ?
P004 C030 C03D C032 -174.8(6) . . . . ?
P005 O00F C024 C013 -79.2(6) . . . . ?
P005 O00F C024 C03F 103.9(5) . . . . ?
P005 O00L C02J C01M 81.4(5) . . . . ?
P005 O00L C02J C031 -101.7(5) . . . . ?
P005 C02V C03J C02R 174.6(6) . . . . ?
P006 O00A C016 C01G 82.3(6) . . . . ?
P006 O00A C016 C035 -102.3(5) . . . . ?
P006 O00O C01I C011 100.4(5) . . . . ?
P006 O00O C01I C02E -82.5(5) . . . . ?
P006 C01R C02N C02H 179.9(5) . . . . ?
O007 P001 O00Q C02Y 92.1(4) . . . . ?
O007 P001 C01H C01J 141.7(5) . . . . ?
O007 P001 C01H C034 -43.3(5) . . . . ?
O007 C01D C026 C00X -172.9(4) . . . . ?
O007 C01D C026 C023 8.7(7) . . . . ?
O008 P003 O00B C00T -29.3(5) . . . . ?
O008 P003 O00I C01S 31.4(5) . . . . ?
O008 P003 C01L C00Z 51.3(6) . . . . ?
O008 P003 C01L C01U -123.4(5) . . . . ?
O009 P004 O00E C02G -93.4(4) . . . . ?
O009 P004 C030 C01C -50.8(5) . . . . ?
O009 P004 C030 C03D 129.4(5) . . . . ?
O009 C01N C01T C02A -3.9(8) . . . . ?
O009 C01N C01T C031 176.4(5) . . . . ?
O00A P006 O00O C01I 90.5(4) . . . . ?
O00A P006 C01R C00S 149.0(4) . . . . ?
O00A P006 C01R C02N -33.5(5) . . . . ?
O00A C016 C01G C010 -4.3(7) . . . . ?
O00A C016 C01G C013 173.5(5) . . . . ?
O00A C016 C035 C00W 2.5(8) . . . . ?
O00A C016 C035 C03F -174.6(5) . . . . ?
O00B P003 O00I C01S -94.0(4) . . . . ?
O00B P003 C01L C00Z 176.8(5) . . . . ?
O00B P003 C01L C01U 2.2(6) . . . . ?
O00B C00T C012 C01O 178.5(5) . . . . ?
O00B C00T C012 C033 -0.1(8) . . . . ?
O00B C00T C017 C019 -177.7(4) . . . . ?
O00B C00T C017 C01B -1.8(7) . . . . ?
O00C P002 O00G C01Y -96.3(4) . . . . ?
O00C P002 C00P C01E 123.9(5) . . . . ?
O00C P002 C00P C03A -59.8(5) . . . . ?
O00D P002 O00C C015 -32.4(5) . . . . ?
O00D P002 O00G C01Y 30.9(4) . . . . ?
O00D P002 C00P C01E -3.5(6) . . . . ?
O00D P002 C00P C03A 172.8(5) . . . . ?
O00E P004 O009 C01N 94.3(4) . . . . ?
O00E P004 C030 C01C 56.5(5) . . . . ?
O00E P004 C030 C03D -123.3(5) . . . . ?
O00F P005 O00L C02J -95.6(4) . . . . ?
O00F P005 C02V C02O -107.0(5) . . . . ?
O00F P005 C02V C03J 78.6(5) . . . . ?
O00F C024 C03F C027 -3.6(8) . . . . ?
O00F C024 C03F C035 173.8(5) . . . . ?
O00G P002 O00C C015 94.5(4) . . . . ?
O00G P002 C00P C01E -129.2(5) . . . . ?
O00G P002 C00P C03A 47.0(5) . . . . ?
O00H P006 O00A C016 36.8(4) . . . . ?
O00H P006 O00O C01I -36.0(5) . . . . ?
O00H P006 C01R C00S -85.1(5) . . . . ?
O00H P006 C01R C02N 92.4(5) . . . . ?
O00I P003 O00B C00T 96.0(4) . . . . ?
O00I P003 C01L C00Z -75.5(5) . . . . ?
O00I P003 C01L C01U 109.8(5) . . . . ?
O00I C01S C02X C01B -1.4(8) . . . . ?
O00I C01S C02X C01V 174.9(5) . . . . ?
O00J P004 O009 C01N -31.1(4) . . . . ?
O00J P004 O00E C02G 32.6(5) . . . . ?
O00J P004 C030 C01C -176.5(4) . . . . ?
O00J P004 C030 C03D 3.7(6) . . . . ?
O00K P001 O007 C01D 35.6(5) . . . . ?
O00K P001 O00Q C02Y -33.8(5) . . . . ?
O00K P001 C01H C01J -92.1(5) . . . . ?
O00K P001 C01H C034 82.9(5) . . . . ?
O00L P005 O00F C024 94.1(4) . . . . ?
O00L P005 C02V C02O 0.5(6) . . . . ?
O00L P005 C02V C03J -173.9(5) . . . . ?
O00L C02J C031 C01T -177.5(5) . . . . ?
O00L C02J C031 C02Q 3.4(8) . . . . ?
O00M C02M C2 N03G -14.4(13) . . . . ?
O00M C02M C2 C03M 100.5(11) . . . . ?
C00N C01F C01M C025 0.8(8) . . . . ?
C00N C01F C01M C02J -175.5(5) . . . . ?
C00N C01F C01N O009 -2.3(7) . . . . ?
C00N C01F C01N C01T 178.0(5) . . . . ?
C00N C022 C02E C010 -1.8(7) . . . . ?
C00N C022 C02E C01I 174.8(4) . . . . ?
C00N C022 C02G O00E -0.9(7) . . . . ?
C00N C022 C02G C020 -177.5(4) . . . . ?
O00O P006 O00A C016 -89.6(4) . . . . ?
O00O P006 C01R C00S 40.6(5) . . . . ?
O00O P006 C01R C02N -141.9(4) . . . . ?
O00O C01I C02E C010 3.9(6) . . . . ?
O00O C01I C02E C022 -172.9(4) . . . . ?
C00P P002 O00C C015 -159.5(4) . . . . ?
C00P P002 O00G C01Y 156.6(4) . . . . ?
C00P C01E C038 C02F -4.8(12) . . . . ?
O00Q P001 O007 C01D -90.6(4) . . . . ?
O00Q P001 C01H C01J 34.5(5) . . . . ?
O00Q P001 C01H C034 -150.5(4) . . . . ?
C00R C00U C015 O00C -173.2(4) . . . . ?
C00R C00U C015 C00X 1.5(7) . . . . ?
C00R C00U C02I C019 -96.3(6) . . . . ?
C00R C01D C026 C00X 0.2(8) . . . . ?
C00R C01D C026 C023 -178.1(5) . . . . ?
C00S C01R C02N C02H -2.5(8) . . . . ?
C00T C012 C01O C01Y 0.4(8) . . . . ?
C00T C012 C01O C02T 177.8(5) . . . . ?
C00T C017 C019 C01Y -2.0(7) . . . . ?
C00T C017 C019 C02I 174.7(5) . . . . ?
C00T C017 C01B C02X 90.9(6) . . . . ?
C00U C00R C01D O007 172.1(4) . . . . ?
C00U C00R C01D C026 -0.9(8) . . . . ?
C00U C00R C02D C01V 94.2(6) . . . . ?
C00V C00Y C02Y O00Q 174.0(5) . . . . ?
C00V C00Y C02Y C01V -1.2(9) . . . . ?
C00V C01S C02X C01B -175.7(5) . . . . ?
C00V C01S C02X C01V 0.6(8) . . . . ?
C00W C035 C03F C024 -175.4(5) . . . . ?
C00W C035 C03F C027 2.0(9) . . . . ?
C00Y C00V C01S O00I -174.0(5) . . . . ?
C00Y C00V C01S C02X 0.4(9) . . . . ?
C00Z C01L C01U C02C -0.2(9) . . . . ?
C00Z C01Z C036 C02C -0.2(10) . . . . ?
C011 C01I C02E C010 -179.3(4) . . . . ?
C011 C01I C02E C022 4.0(7) . . . . ?
C011 C020 C02G O00E -175.1(4) . . . . ?
C011 C020 C02G C022 1.6(7) . . . . ?
C012 C00T C017 C019 2.1(8) . . . . ?
C012 C00T C017 C01B 178.1(5) . . . . ?
C012 C01O C01Y O00G -173.7(5) . . . . ?
C012 C01O C01Y C019 -0.5(8) . . . . ?
C013 C024 C03F C027 179.6(6) . . . . ?
C013 C024 C03F C035 -3.0(9) . . . . ?
C015 C00U C02I C019 87.1(6) . . . . ?
C015 C00X C026 C01D 1.2(7) . . . . ?
C015 C00X C026 C023 179.5(5) . . . . ?
C016 C035 C03F C024 1.6(8) . . . . ?
C016 C035 C03F C027 179.0(6) . . . . ?
C017 C00T C012 C01O -1.4(9) . . . . ?
C017 C00T C012 C033 -180.0(5) . . . . ?
C017 C019 C01Y O00G 174.4(4) . . . . ?
C017 C019 C01Y C01O 1.3(8) . . . . ?
C017 C019 C02I C00U 93.8(6) . . . . ?
C017 C01B C02X C01S -87.0(6) . . . . ?
C017 C01B C02X C01V 97.0(6) . . . . ?
O018 P005 O00F C024 -32.5(5) . . . . ?
O018 P005 O00L C02J 29.9(5) . . . . ?
O018 P005 C02V C02O 127.5(5) . . . . ?
O018 P005 C02V C03J -47.0(6) . . . . ?
C019 C017 C01B C02X -93.3(6) . . . . ?
N01A C02W C1 C03C 6.0(9) . . . . ?
N01A C039 C03C C1 13.0(10) . . . . ?
N01A C039 C03H O014 82.6(6) . . . . ?
N01A C039 C03H O02Z -96.3(9) . . . . ?
C01B C017 C019 C01Y -177.8(4) . . . . ?
C01B C017 C019 C02I -1.1(7) . . . . ?
C01C C030 C03D C032 5.4(11) . . . . ?
C01D C00R C00U C015 0.0(7) . . . . ?
C01D C00R C00U C02I -176.6(4) . . . . ?
C01D C00R C02D C01V -87.6(6) . . . . ?
C01E C00P C03A C02B -1.1(10) . . . . ?
C01F C00N C022 C02E 96.0(5) . . . . ?
C01F C00N C022 C02G -88.4(6) . . . . ?
C01F C01M C025 C013 91.8(6) . . . . ?
C01F C01M C02J O00L 176.0(4) . . . . ?
C01F C01M C02J C031 -0.4(8) . . . . ?
C01F C01N C01T C02A 175.8(6) . . . . ?
C01F C01N C01T C031 -4.0(8) . . . . ?
C01G C010 C02E C01I 89.2(6) . . . . ?
C01G C010 C02E C022 -94.3(6) . . . . ?
C01G C013 C024 O00F -174.6(5) . . . . ?
C01G C013 C024 C03F 2.0(8) . . . . ?
C01G C013 C025 C01M -95.5(6) . . . . ?
C01G C016 C035 C00W 177.6(6) . . . . ?
C01G C016 C035 C03F 0.5(9) . . . . ?
C01H P001 O007 C01D 164.4(4) . . . . ?
C01H P001 O00Q C02Y -162.5(4) . . . . ?
C01H C01J C02K C03B -0.1(9) . . . . ?
C01I C011 C020 C01P -179.1(5) . . . . ?
C01I C011 C020 C02G 1.2(7) . . . . ?
C01J C01H C034 C02L -2.1(9) . . . . ?
C01J C02K C03B C02L -1.5(10) . . . . ?
C01K C02H C02N C01R 2.3(9) . . . . ?
C01L P003 O00B C00T -155.6(4) . . . . ?
C01L P003 O00I C01S 158.9(4) . . . . ?
C01L C00Z C01Z C036 -3.3(10) . . . . ?
C01L C01U C02C C036 -3.2(10) . . . . ?
C01M C01F C01N O009 -177.7(4) . . . . ?
C01M C01F C01N C01T 2.6(8) . . . . ?
C01M C02J C031 C01T -0.9(9) . . . . ?
C01M C02J C031 C02Q -180.0(6) . . . . ?
C01N C01F C01M C025 175.9(5) . . . . ?
C01N C01F C01M C02J -0.4(7) . . . . ?
C01N C01T C031 C02J 2.9(8) . . . . ?
C01N C01T C031 C02Q -178.1(6) . . . . ?
C01P C020 C02G O00E 5.2(7) . . . . ?
C01P C020 C02G C022 -178.1(5) . . . . ?
C01Q C00S C01R P006 178.0(4) . . . . ?
C01Q C00S C01R C02N 0.4(8) . . . . ?
C01Q C01K C02H C02N 0.0(10) . . . . ?
C01R P006 O00A C016 164.7(4) . . . . ?
C01R P006 O00O C01I -163.8(4) . . . . ?
C01R C00S C01Q C01K 1.9(9) . . . . ?
C01S C00V C00Y C02Y -0.1(9) . . . . ?
C01S C00V C00Y C03K 178.6(6) . . . . ?
C01U C02C C036 C01Z 3.4(10) . . . . ?
C01W C02R C03J C02V -1.9(11) . . . . ?
O01X C02M C2 N03G 156.2(8) . . . . ?
O01X C02M C2 C03M -88.9(12) . . . . ?
C01Y C019 C02I C00U -89.6(6) . . . . ?
C01Z C00Z C01L P003 -171.5(6) . . . . ?
C01Z C00Z C01L C01U 3.5(9) . . . . ?
C020 C011 C01I O00O 172.9(4) . . . . ?
C020 C011 C01I C02E -4.1(7) . . . . ?
C021 C00X C015 O00C -5.1(7) . . . . ?
C021 C00X C015 C00U -180.0(5) . . . . ?
C021 C00X C026 C01D 179.0(5) . . . . ?
C021 C00X C026 C023 -2.6(8) . . . . ?
C022 C00N C01F C01M -95.1(6) . . . . ?
C022 C00N C01F C01N 89.8(6) . . . . ?
C024 C013 C01G C010 177.9(5) . . . . ?
C024 C013 C01G C016 0.2(7) . . . . ?
C024 C013 C025 C01M 89.0(6) . . . . ?
C025 C013 C01G C010 2.4(8) . . . . ?
C025 C013 C01G C016 -175.2(5) . . . . ?
C025 C013 C024 O00F 1.1(8) . . . . ?
C025 C013 C024 C03F 177.7(5) . . . . ?
C025 C01M C02J O00L -0.4(7) . . . . ?
C025 C01M C02J C031 -176.9(5) . . . . ?
C026 C00X C015 O00C 172.7(4) . . . . ?
C026 C00X C015 C00U -2.1(7) . . . . ?
C028 C011 C01I O00O -3.8(7) . . . . ?
C028 C011 C01I C02E 179.3(4) . . . . ?
C028 C011 C020 C01P -2.5(8) . . . . ?
C028 C011 C020 C02G 177.8(5) . . . . ?
C029 O014 C03H O02Z -2.2(11) . . . . ?
C029 O014 C03H C039 178.8(5) . . . . ?
C02A C01T C031 C02J -176.9(5) . . . . ?
C02A C01T C031 C02Q 2.1(10) . . . . ?
C02B C02F C038 C01E 5.2(12) . . . . ?
C02D C00R C00U C015 178.3(4) . . . . ?
C02D C00R C00U C02I 1.6(7) . . . . ?
C02D C00R C01D O007 -6.2(7) . . . . ?
C02D C00R C01D C026 -179.2(5) . . . . ?
C02D C01V C02X C01B -2.3(8) . . . . ?
C02D C01V C02X C01S -178.5(5) . . . . ?
C02D C01V C02Y O00Q 3.9(8) . . . . ?
C02D C01V C02Y C00Y 179.0(5) . . . . ?
C02E C010 C01G C013 94.6(6) . . . . ?
C02E C010 C01G C016 -87.8(6) . . . . ?
C02E C022 C02G O00E 174.9(4) . . . . ?
C02E C022 C02G C020 -1.7(7) . . . . ?
C02F C02B C03A C00P 1.4(11) . . . . ?
C02G C022 C02E C010 -177.7(4) . . . . ?
C02G C022 C02E C01I -1.0(6) . . . . ?
C02H C01K C01Q C00S -2.1(9) . . . . ?
C02I C00U C015 O00C 3.7(7) . . . . ?
C02I C00U C015 C00X 178.3(4) . . . . ?
C02I C019 C01Y O00G -2.4(7) . . . . ?
C02I C019 C01Y C01O -175.6(5) . . . . ?
C02J C01M C025 C013 -92.0(6) . . . . ?
C02O C02V C03J C02R 0.1(10) . . . . ?
C02P C032 C03D C030 -4.2(13) . . . . ?
C02R C01W C02S C02O 0.4(10) . . . . ?
C02S C01W C02R C03J 1.6(10) . . . . ?
C02S C02O C02V P005 -172.3(5) . . . . ?
C02S C02O C02V C03J 1.9(9) . . . . ?
C02T C01O C01Y O00G 9.0(8) . . . . ?
C02T C01O C01Y C019 -177.8(5) . . . . ?
C02U C01C C030 P004 176.5(5) . . . . ?
C02U C01C C030 C03D -3.8(9) . . . . ?
C02U C02P C032 C03D 1.4(14) . . . . ?
C02V P005 O00F C024 -158.9(4) . . . . ?
C02V P005 O00L C02J 156.5(4) . . . . ?
C02V C02O C02S C01W -2.1(10) . . . . ?
C02W N01A C039 C03C -9.8(8) . . . . ?
C02W N01A C039 C03H 111.8(6) . . . . ?
C02X C01V C02D C00R -93.9(6) . . . . ?
C02X C01V C02Y O00Q -173.0(5) . . . . ?
C02X C01V C02Y C00Y 2.1(8) . . . . ?
C02Y C01V C02D C00R 89.4(6) . . . . ?
C02Y C01V C02X C01B 174.5(5) . . . . ?
C02Y C01V C02X C01S -1.7(7) . . . . ?
C030 P004 O009 C01N -157.1(4) . . . . ?
C030 P004 O00E C02G 160.5(4) . . . . ?
C030 C01C C02U C02P 0.8(10) . . . . ?
C032 C02P C02U C01C 0.3(12) . . . . ?
C033 C012 C01O C01Y 179.0(5) . . . . ?
C033 C012 C01O C02T -3.6(9) . . . . ?
C034 C01H C01J C02K 1.9(9) . . . . ?
C034 C02L C03B C02K 1.3(10) . . . . ?
C035 C016 C01G C010 -179.2(5) . . . . ?
C035 C016 C01G C013 -1.4(8) . . . . ?
C037 C00V C00Y C02Y 178.1(6) . . . . ?
C037 C00V C00Y C03K -3.2(10) . . . . ?
C037 C00V C01S O00I 7.6(8) . . . . ?
C037 C00V C01S C02X -177.9(6) . . . . ?
C039 N01A C02W O03E 179.5(6) . . . . ?
C039 N01A C02W C1 2.8(7) . . . . ?
C039 C03C C1 C02W -11.7(10) . . . . ?
C03A C00P C01E C038 2.8(11) . . . . ?
C03A C02B C02F C038 -3.4(12) . . . . ?
C03B C02L C034 C01H 0.6(9) . . . . ?
C03C C039 C03H O014 -161.8(6) . . . . ?
C03C C039 C03H O02Z 19.3(11) . . . . ?
O03E C02W C1 C03C -170.5(8) . . . . ?
C03H C039 C03C C1 -105.5(8) . . . . ?
C03I C03M C2 C02M -165.9(9) . . . . ?
C03I C03M C2 N03G -43.7(11) . . . . ?
C03K C00Y C02Y O00Q -4.8(8) . . . . ?
C03K C00Y C02Y C01V -179.9(6) . . . . ?
C03L N03G C2 C02M 157.8(9) . . . . ?
C03L N03G C2 C03M 36.5(11) . . . . ?
C03L C03I C03M C2 36.8(12) . . . . ?
C03M C03I C03L N03G -17.2(13) . . . . ?
C03M C03I C03L O03N 161.0(13) . . . . ?
C2 N03G C03L C03I -12.4(11) . . . . ?
C2 N03G C03L O03N 169.5(11) . . . . ?
C4 O00M C02M O01X 1.0(13) . . . . ?
C4 O00M C02M C2 171.0(8) . . . . ?

_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_1c
_database_code_depnum_ccdc_archive 'CCDC 2251939'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C3 H5 Cl O)'
_chemical_formula_sum            'C51 H49 Cl2 O11 P3'
_chemical_formula_weight         1001.71
_chemical_absolute_configuration ad
_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'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9718(4)
_cell_length_b                   17.5666(8)
_cell_length_c                   29.7758(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.006(2)
_cell_angle_gamma                90
_cell_volume                     4692.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.108
_cell_measurement_theta_min      2.921
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.6700.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            169403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                16824
_reflns_number_total             17036
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 7961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.108(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         17036
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.169
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6646(11)
 0.3354(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C5-C12
 1.4 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H3BC)=Sof(H3BD)=Sof(Cl6)=1-FVAR(1)
 Sof(Cl1)=Sof(H3AA)=Sof(H3AB)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C10(H10), C19(H19), C5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C59(H59A,H59B), C65(H65A,H65B), C66(H66A,H66B), C1(H1A,H1B),
 C2(H2A,H2B), C11(H11D,H11E), C13(H13A,H13B), C15(H15A,H15B), C9(H9A,H9B),
 C16(H16A,H16B), C18(H18A,H18B), C3(H3AA,H3AB), C3(H3BC,H3BD), C12(H12A,H12B)
6.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C43(H43), C47(H47), C54(H54), C89(H89), C67(H67), C62(H62),
 CXF(HXF), C71(H71), C76(H76), C77(H77), C79(H79), C83(H83), C84(H84), C88(H88),
  C101(H101), C104(H104), C107(H107), C109(H109), C111(H111), C114(H114),
 C119(H119), C124(H124), C128(H128), C130(H130), C132(H132), C137(H137),
 C138(H138), C140(H140), C142(H142)
6.d Fitted hexagon refined as free rotating group:
 C55(C54,C89,C67,C62,CXF)
6.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C60(H60A,H60B,
 H60C), C68(H68A,H68B,H68C), C75(H75A,H75B,H75C), C91(H91A,H91B,H91C), C97(H97A,
 H97B,H97C), C100(H10A,H10B,H10C), C103(H10G,H10H,H10I), C105(H10D,H10E,H10F),
 C110(H11A,H11B,H11C)
;
_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
P2 P 0.23150(17) 0.15682(8) 0.18108(4) 0.0325(3) Uani 1 1 d . . . . .
P6 P 0.24871(16) 0.51584(8) 0.30353(4) 0.0310(3) Uani 1 1 d . . . . .
P3 P -0.23380(16) -0.08839(8) 0.31996(4) 0.0326(3) Uani 1 1 d . . . . .
P4 P 0.20119(18) 0.15467(8) 0.43162(4) 0.0355(3) Uani 1 1 d . . . . .
P5 P -0.20382(17) -0.08463(8) 0.06885(4) 0.0340(3) Uani 1 1 d . . . . .
P1 P -0.25182(16) -0.44605(8) 0.19563(4) 0.0312(3) Uani 1 1 d . . . . .
C4 C -0.2139(6) -0.3596(4) 0.3014(2) 0.0409(14) Uani 1 1 d . . . . .
O5 O 0.1432(5) 0.5012(2) 0.26155(11) 0.0315(8) Uani 1 1 d . . . . .
C6 C 0.1381(7) 0.2969(3) 0.19568(18) 0.0357(12) Uani 1 1 d . . . . .
C7 C -0.0617(5) -0.1026(3) 0.21935(16) 0.0291(10) Uani 1 1 d . . . . .
C8 C -0.2100(6) 0.0147(3) 0.21787(17) 0.0336(11) Uani 1 1 d . . . . .
O2 O 0.1312(4) 0.2294(2) 0.16967(10) 0.0351(8) Uani 1 1 d . . . . .
O10 O -0.1328(5) -0.0380(2) 0.28784(10) 0.0352(9) Uani 1 1 d . . . . .
O11 O 0.1453(5) 0.4964(2) 0.34549(12) 0.0351(9) Uani 1 1 d . . . . .
O12 O -0.1481(5) -0.4295(2) 0.15356(12) 0.0337(8) Uani 1 1 d . . . . .
O13 O -0.3895(5) -0.4013(2) 0.19672(12) 0.0387(9) Uani 1 1 d . . . . .
O14 O 0.3557(5) 0.1670(3) 0.41769(12) 0.0447(10) Uani 1 1 d . . . . .
O15 O -0.1337(5) -0.1606(2) 0.33062(10) 0.0381(9) Uani 1 1 d . . . . .
O16 O -0.1095(4) -0.1594(2) 0.06056(10) 0.0367(8) Uani 1 1 d . . . . .
C17 C -0.2118(6) -0.2829(3) 0.06799(16) 0.0314(11) Uani 1 1 d . . . . .
O18 O -0.1462(5) -0.4331(2) 0.23798(13) 0.0396(9) Uani 1 1 d . . . . .
O19 O -0.1123(5) -0.0353(2) 0.10236(10) 0.0375(9) Uani 1 1 d . . . . .
O20 O 0.1043(5) 0.2291(2) 0.43917(11) 0.0394(8) Uani 1 1 d . . . . .
C21 C -0.1455(7) -0.3610(3) 0.26057(17) 0.0325(11) Uani 1 1 d . . . . .
C22 C 0.2163(7) 0.3581(3) 0.17517(17) 0.0337(11) Uani 1 1 d . . . . .
C23 C -0.0708(6) -0.2293(3) 0.26379(16) 0.0280(10) Uani 1 1 d . . . . .
O24 O 0.3887(4) 0.4729(2) 0.30183(14) 0.0388(9) Uani 1 1 d . . . . .
O25 O 0.1037(5) 0.1054(2) 0.39670(12) 0.0369(8) Uani 1 1 d . . . . .
O26 O -0.3570(5) -0.0986(3) 0.08226(14) 0.0465(10) Uani 1 1 d . . . . .
C27 C 0.0188(6) -0.1632(3) 0.24763(15) 0.0339(11) Uani 1 1 d . . . . .
H27A H 0.1028 -0.1833 0.2296 0.041 Uiso 1 1 calc R U . . .
H27B H 0.0621 -0.1376 0.2742 0.041 Uiso 1 1 calc R U . . .
O28 O -0.3832(5) -0.1048(3) 0.30249(14) 0.0428(10) Uani 1 1 d . . . . .
O29 O 0.3786(5) 0.1742(3) 0.19921(12) 0.0400(9) Uani 1 1 d . . . . .
C30 C -0.2852(8) -0.4303(3) 0.32249(17) 0.0427(13) Uani 1 1 d . . . . .
H30A H -0.2842 -0.4721 0.3007 0.064 Uiso 1 1 calc R U . . .
H30B H -0.3883 -0.4188 0.3310 0.064 Uiso 1 1 calc R U . . .
H30C H -0.2286 -0.4452 0.3492 0.064 Uiso 1 1 calc R U . . .
C31 C -0.0657(5) -0.2968(3) 0.15258(16) 0.0297(11) Uani 1 1 d . . . . .
C32 C -0.2723(8) 0.0801(4) 0.14344(16) 0.0489(16) Uani 1 1 d . . . . .
H32A H -0.3690 0.0949 0.1560 0.073 Uiso 1 1 calc R U . . .
H32B H -0.2857 0.0628 0.1124 0.073 Uiso 1 1 calc R U . . .
H32C H -0.2048 0.1240 0.1439 0.073 Uiso 1 1 calc R U . . .
C33 C -0.1471(6) -0.3585(3) 0.13213(17) 0.0342(11) Uani 1 1 d . . . . .
C34 C -0.2727(7) -0.5474(4) 0.19265(18) 0.0382(13) Uani 1 1 d . . . . .
C35 C -0.2199(6) -0.3516(3) 0.09300(18) 0.0363(11) Uani 1 1 d . . . . .
O36 O 0.1303(4) 0.1071(2) 0.21354(12) 0.0341(8) Uani 1 1 d . . . . .
C37 C -0.1391(6) -0.0436(3) 0.24030(16) 0.0255(10) Uani 1 1 d . . . . .
C38 C 0.2041(9) 0.7380(4) 0.3411(2) 0.0492(15) Uani 1 1 d . . . . .
H38 H 0.1424 0.7679 0.3601 0.059 Uiso 1 1 calc R U . . .
C39 C -0.0721(6) -0.3011(3) 0.24056(15) 0.0304(10) Uani 1 1 d . . . . .
C40 C 0.0656(6) 0.3680(3) 0.34721(14) 0.0302(11) Uani 1 1 d . . . . .
C41 C -0.0556(6) -0.1023(3) 0.17282(17) 0.0328(11) Uani 1 1 d . . . . .
C42 C 0.2830(9) 0.3470(3) 0.12929(18) 0.0471(16) Uani 1 1 d . . . . .
H42A H 0.3664 0.3112 0.1312 0.071 Uiso 1 1 calc R U . . .
H42B H 0.3188 0.3960 0.1178 0.071 Uiso 1 1 calc R U . . .
H42C H 0.2071 0.3266 0.1089 0.071 Uiso 1 1 calc R U . . .
C43 C 0.3850(8) 0.6513(3) 0.2832(2) 0.0474(15) Uani 1 1 d . . . . .
H43 H 0.4425 0.6229 0.2623 0.057 Uiso 1 1 calc R U . . .
C44 C 0.1995(7) 0.0515(4) 0.33066(19) 0.0381(12) Uani 1 1 d . . . . .
C45 C -0.2048(7) 0.0148(3) 0.17191(17) 0.0306(10) Uani 1 1 d . . . . .
C46 C 0.2649(6) 0.6155(3) 0.30734(16) 0.0301(11) Uani 1 1 d . . . . .
C47 C 0.2272(8) 0.0205(4) 0.05116(18) 0.0504(16) Uani 1 1 d . . . . .
H47 H 0.2305 -0.0076 0.0239 0.060 Uiso 1 1 calc R U . . .
C48 C 0.1340(8) 0.1125(4) 0.26051(18) 0.0393(13) Uani 1 1 d . . . . .
C50 C 0.1470(6) 0.4243(3) 0.36622(15) 0.0319(11) Uani 1 1 d . . . . .
C51 C 0.2145(7) 0.4268(3) 0.19795(15) 0.0338(12) Uani 1 1 d . . . . .
C52 C -0.1228(7) -0.0422(3) 0.14972(15) 0.0317(11) Uani 1 1 d . . . . .
C53 C 0.1276(6) 0.2943(3) 0.41272(14) 0.0297(10) Uani 1 1 d . . . . .
C55 C 0.1746(5) 0.1044(2) 0.48320(10) 0.0395(13) Uani 1 1 d G . . . .
C54 C 0.0623(4) 0.1224(2) 0.51357(11) 0.0442(14) Uani 1 1 d G . . . .
H54 H -0.0022 0.1642 0.5079 0.053 Uiso 1 1 calc R U . . .
C89 C 0.0444(5) 0.0792(3) 0.55231(10) 0.060(2) Uani 1 1 d G . . . .
H89 H -0.0323 0.0914 0.5731 0.072 Uiso 1 1 calc R U . . .
C67 C 0.1388(6) 0.0180(3) 0.56068(11) 0.060(2) Uani 1 1 d G . . . .
H67 H 0.1265 -0.0115 0.5872 0.072 Uiso 1 1 calc R U . . .
C62 C 0.2510(6) 0.0001(2) 0.53030(14) 0.074(3) Uani 1 1 d G . . . .
H62 H 0.3155 -0.0417 0.5360 0.089 Uiso 1 1 calc R U . . .
CXF C 0.2689(5) 0.0433(3) 0.49156(13) 0.0580(18) Uani 1 1 d G . . . .
HXF H 0.3456 0.0310 0.4708 0.070 Uiso 1 1 calc R U . . .
C56 C -0.2246(7) -0.0370(3) 0.37134(18) 0.0400(13) Uani 1 1 d . . . . .
C57 C -0.1267(7) -0.2250(3) 0.08713(18) 0.0391(13) Uani 1 1 d . . . . .
C58 C 0.0552(5) 0.2981(3) 0.37089(14) 0.0255(9) Uani 1 1 d . . . . .
C59 C 0.0320(6) -0.1613(3) 0.14564(15) 0.0331(10) Uani 1 1 d . . . . .
H59A H 0.0781 -0.1352 0.1197 0.040 Uiso 1 1 calc R U . . .
H59B H 0.1139 -0.1810 0.1647 0.040 Uiso 1 1 calc R U . . .
C60 C 0.2865(7) -0.0074(3) 0.25593(17) 0.0409(12) Uani 1 1 d . . . . .
H60A H 0.2314 -0.0175 0.2282 0.061 Uiso 1 1 calc R U . . .
H60B H 0.2920 -0.0541 0.2739 0.061 Uiso 1 1 calc R U . . .
H60C H 0.3876 0.0097 0.2485 0.061 Uiso 1 1 calc R U . . .
C61 C 0.0531(6) 0.1714(3) 0.32857(14) 0.0286(10) Uani 1 1 d . . . . .
C63 C 0.1252(7) 0.1109(3) 0.34955(18) 0.0347(12) Uani 1 1 d . . . . .
C65 C -0.0354(6) 0.2296(3) 0.35506(16) 0.0333(11) Uani 1 1 d . . . . .
H65A H -0.0792 0.2042 0.3816 0.040 Uiso 1 1 calc R U . . .
H65B H -0.1187 0.2480 0.3361 0.040 Uiso 1 1 calc R U . . .
C66 C 0.0148(5) -0.3132(4) 0.19539(16) 0.0354(12) Uani 1 1 d . . . . .
H66A H 0.1051 -0.2808 0.1962 0.042 Uiso 1 1 calc R U . . .
H66B H 0.0487 -0.3668 0.1944 0.042 Uiso 1 1 calc R U . . .
C68 C -0.2942(7) 0.0749(3) 0.24480(18) 0.0395(12) Uani 1 1 d . . . . .
H68A H -0.3550 0.0499 0.2678 0.059 Uiso 1 1 calc R U . . .
H68B H -0.3589 0.1041 0.2246 0.059 Uiso 1 1 calc R U . . .
H68C H -0.2228 0.1093 0.2592 0.059 Uiso 1 1 calc R U . . .
C69 C 0.0664(7) 0.3007(3) 0.23749(16) 0.0345(11) Uani 1 1 d . . . . .
C71 C 0.4159(9) 0.7276(3) 0.2907(2) 0.0483(15) Uani 1 1 d . . . . .
H71 H 0.4996 0.7505 0.2766 0.058 Uiso 1 1 calc R U . . .
C72 C -0.1451(6) -0.2288(3) 0.30465(16) 0.0317(11) Uani 1 1 d . . . . .
C73 C 0.0701(6) 0.3684(3) 0.26047(16) 0.0325(11) Uani 1 1 d . . . . .
C74 C -0.0570(6) -0.2287(3) 0.1283(2) 0.0386(12) Uani 1 1 d . . . . .
C75 C -0.3162(8) -0.4170(4) 0.07582(19) 0.0470(15) Uani 1 1 d . . . . .
H75A H -0.3667 -0.4015 0.0481 0.070 Uiso 1 1 calc R U . . .
H75B H -0.3908 -0.4303 0.0986 0.070 Uiso 1 1 calc R U . . .
H75C H -0.2531 -0.4614 0.0697 0.070 Uiso 1 1 calc R U . . .
C76 C -0.1839(7) -0.5909(3) 0.16359(18) 0.0384(12) Uani 1 1 d . . . . .
H76 H -0.1056 -0.5687 0.1466 0.046 Uiso 1 1 calc R U . . .
C77 C -0.2744(8) 0.0269(4) 0.00979(19) 0.0558(18) Uani 1 1 d . . . . .
H77 H -0.3510 0.0389 0.0306 0.067 Uiso 1 1 calc R U . . .
C79 C 0.3144(9) -0.0028(4) 0.08723(18) 0.0566(18) Uani 1 1 d . . . . .
H79 H 0.3751 -0.0470 0.0853 0.068 Uiso 1 1 calc R U . . .
C80 C 0.0595(6) 0.1723(3) 0.28066(15) 0.0318(11) Uani 1 1 d . . . . .
C81 C 0.2103(8) 0.3532(4) 0.43082(18) 0.0438(14) Uani 1 1 d . . . . .
C82 C 0.2084(5) 0.0531(3) 0.28216(16) 0.0303(10) Uani 1 1 d . . . . .
C83 C -0.3285(8) -0.7012(4) 0.1835(2) 0.0546(17) Uani 1 1 d . . . . .
H83 H -0.3490 -0.7539 0.1799 0.065 Uiso 1 1 calc R U . . .
C84 C 0.1383(7) 0.1268(3) 0.09347(15) 0.0396(13) Uani 1 1 d . . . . .
H84 H 0.0802 0.1720 0.0952 0.047 Uiso 1 1 calc R U . . .
C85 C -0.2091(7) -0.2887(4) 0.32476(18) 0.0393(13) Uani 1 1 d . . . . .
C88 C -0.1356(8) -0.0160(4) 0.44569(18) 0.0475(15) Uani 1 1 d . . . . .
H88 H -0.0730 -0.0303 0.4700 0.057 Uiso 1 1 calc R U . . .
C91 C -0.2887(9) -0.2717(4) 0.02420(18) 0.0487(16) Uani 1 1 d . . . . .
H91A H -0.2226 -0.2875 -0.0003 0.073 Uiso 1 1 calc R U . . .
H91B H -0.3142 -0.2178 0.0205 0.073 Uiso 1 1 calc R U . . .
H91C H -0.3799 -0.3023 0.0235 0.073 Uiso 1 1 calc R U . . .
C92 C 0.2277(6) 0.4210(4) 0.40776(14) 0.0348(11) Uani 1 1 d . . . . .
C95 C 0.1447(6) 0.4298(4) 0.24061(16) 0.0349(11) Uani 1 1 d . . . . .
C97 C 0.2784(8) 0.4977(4) 0.1795(2) 0.0461(14) Uani 1 1 d . . . . .
H97A H 0.2028 0.5380 0.1801 0.069 Uiso 1 1 calc R U . . .
H97B H 0.3105 0.4890 0.1485 0.069 Uiso 1 1 calc R U . . .
H97C H 0.3642 0.5132 0.1977 0.069 Uiso 1 1 calc R U . . .
C98 C 0.2255(5) 0.1039(3) 0.13000(16) 0.0318(11) Uani 1 1 d . . . . .
C100 C 0.3180(8) 0.4864(4) 0.4234(2) 0.0463(14) Uani 1 1 d . . . . .
H10A H 0.2951 0.5312 0.4051 0.069 Uiso 1 1 calc R U . . .
H10B H 0.4242 0.4741 0.4206 0.069 Uiso 1 1 calc R U . . .
H10C H 0.2946 0.4971 0.4549 0.069 Uiso 1 1 calc R U . . .
C101 C -0.3231(8) 0.0651(5) 0.4171(2) 0.0553(16) Uani 1 1 d . . . . .
H101 H -0.3909 0.1060 0.4214 0.066 Uiso 1 1 calc R U . . .
C103 C -0.2819(9) -0.2838(4) 0.37050(19) 0.0519(17) Uani 1 1 d . . . . .
H10G H -0.2593 -0.2343 0.3841 0.078 Uiso 1 1 calc R U . . .
H10H H -0.2435 -0.3245 0.3898 0.078 Uiso 1 1 calc R U . . .
H10I H -0.3901 -0.2893 0.3673 0.078 Uiso 1 1 calc R U . . .
C104 C -0.3857(7) -0.5792(4) 0.2160(2) 0.0448(14) Uani 1 1 d . . . . .
H104 H -0.4463 -0.5488 0.2350 0.054 Uiso 1 1 calc R U . . .
C105 C 0.2920(10) 0.3392(5) 0.4760(2) 0.0548(17) Uani 1 1 d . . . . .
H10D H 0.3850 0.3115 0.4704 0.082 Uiso 1 1 calc R U . . .
H10E H 0.2281 0.3090 0.4959 0.082 Uiso 1 1 calc R U . . .
H10F H 0.3145 0.3881 0.4902 0.082 Uiso 1 1 calc R U . . .
C107 C 0.1774(8) 0.6611(4) 0.3347(2) 0.0476(15) Uani 1 1 d . . . . .
H107 H 0.0953 0.6385 0.3498 0.057 Uiso 1 1 calc R U . . .
C109 C 0.3101(11) 0.0404(4) 0.1261(2) 0.0569(19) Uani 1 1 d . . . . .
H109 H 0.3688 0.0248 0.1510 0.068 Uiso 1 1 calc R U . . .
C110 C 0.2664(8) -0.0103(4) 0.3565(2) 0.0483(14) Uani 1 1 d . . . . .
H11A H 0.3224 -0.0438 0.3363 0.072 Uiso 1 1 calc R U . . .
H11B H 0.1877 -0.0396 0.3714 0.072 Uiso 1 1 calc R U . . .
H11C H 0.3340 0.0109 0.3791 0.072 Uiso 1 1 calc R U . . .
C111 C -0.3200(8) 0.0262(4) 0.3757(2) 0.0515(17) Uani 1 1 d . . . . .
H111 H -0.3807 0.0423 0.3514 0.062 Uiso 1 1 calc R U . . .
C114 C -0.0539(8) -0.0094(4) -0.05103(19) 0.0593(18) Uani 1 1 d . . . . .
H114 H 0.0213 -0.0221 -0.0722 0.071 Uiso 1 1 calc R U . . .
C119 C -0.4128(10) -0.6570(5) 0.2120(3) 0.066(2) Uani 1 1 d . . . . .
H119 H -0.4903 -0.6798 0.2291 0.079 Uiso 1 1 calc R U . . .
C124 C 0.3267(9) 0.7701(4) 0.3182(2) 0.0528(16) Uani 1 1 d . . . . .
H124 H 0.3479 0.8227 0.3220 0.063 Uiso 1 1 calc R U . . .
C128 C 0.1378(9) 0.0822(4) 0.05406(19) 0.0513(16) Uani 1 1 d . . . . .
H128 H 0.0747 0.0955 0.0297 0.062 Uiso 1 1 calc R U . . .
C130 C -0.2160(9) -0.6678(4) 0.1609(2) 0.0515(16) Uani 1 1 d . . . . .
H130 H -0.1556 -0.6987 0.1421 0.062 Uiso 1 1 calc R U . . .
C131 C -0.1796(7) -0.0337(3) 0.01751(16) 0.0396(13) Uani 1 1 d . . . . .
C132 C -0.2300(8) 0.0446(4) 0.45104(18) 0.0487(15) Uani 1 1 d . . . . .
H132 H -0.2305 0.0723 0.4785 0.058 Uiso 1 1 calc R U . . .
C137 C -0.1438(10) 0.0514(4) -0.0590(2) 0.063(2) Uani 1 1 d . . . . .
H137 H -0.1300 0.0811 -0.0853 0.075 Uiso 1 1 calc R U . . .
C138 C -0.1284(7) -0.0569(4) 0.40603(17) 0.0446(14) Uani 1 1 d . . . . .
H138 H -0.0594 -0.0975 0.4026 0.054 Uiso 1 1 calc R U . . .
C140 C -0.0698(7) -0.0533(4) -0.01241(17) 0.0495(15) Uani 1 1 d . . . . .
H140 H -0.0065 -0.0956 -0.0069 0.059 Uiso 1 1 calc R U . . .
C142 C -0.2558(8) 0.0700(4) -0.0289(2) 0.0600(18) Uani 1 1 d . . . . .
H142 H -0.3194 0.1121 -0.0346 0.072 Uiso 1 1 calc R U . . .
C1 C -0.0221(6) 0.2291(3) 0.25206(15) 0.0298(10) Uani 1 1 d . . . . .
H1A H -0.1116 0.2461 0.2687 0.036 Uiso 1 1 calc R U . . .
H1B H -0.0571 0.2027 0.2246 0.036 Uiso 1 1 calc R U . . .
Cl2 Cl -0.6758(3) -0.28588(16) 0.11067(8) 0.0922(9) Uani 1 1 d . . . . .
O1 O -0.6286(5) -0.1412(4) 0.1804(2) 0.089(2) Uani 1 1 d . . . . .
C2 C -0.4761(7) -0.1438(5) 0.1951(2) 0.063(2) Uani 1 1 d . . . . .
H2A H -0.4000 -0.1195 0.1757 0.076 Uiso 1 1 calc R U . . .
H2B H -0.4565 -0.1400 0.2277 0.076 Uiso 1 1 calc R U . . .
C11 C -0.5121(7) -0.2433(4) 0.1364(2) 0.0592(17) Uani 1 1 d . . . . .
H11D H -0.4339 -0.2826 0.1399 0.071 Uiso 1 1 calc R U . . .
H11E H -0.4726 -0.2029 0.1165 0.071 Uiso 1 1 calc R U . . .
C14 C -0.5466(7) -0.2118(4) 0.17879(19) 0.0593(14) Uani 1 1 d . . . . .
H14 H -0.5740 -0.2496 0.2025 0.071 Uiso 1 1 calc R U . . .
Cl3 Cl -0.3326(3) 0.35834(15) 0.38581(8) 0.0853(7) Uani 1 1 d . . . . .
O7 O -0.3722(7) 0.2337(4) 0.30128(18) 0.0783(17) Uani 1 1 d . . . . .
C10 C -0.4594(6) 0.2410(4) 0.34251(18) 0.0489(12) Uani 1 1 d . . . . .
H10 H -0.4312 0.2039 0.3665 0.059 Uiso 1 1 calc R U . . .
C13 C -0.5181(9) 0.2067(4) 0.3029(2) 0.0596(18) Uani 1 1 d . . . . .
H13A H -0.5325 0.1508 0.3031 0.071 Uiso 1 1 calc R U . . .
H13B H -0.5948 0.2353 0.2860 0.071 Uiso 1 1 calc R U . . .
C15 C -0.4844(10) 0.3159(6) 0.3584(4) 0.086(3) Uani 1 1 d . . . . .
H15A H -0.5701 0.3149 0.3793 0.104 Uiso 1 1 calc R U . . .
H15B H -0.5128 0.3483 0.3325 0.104 Uiso 1 1 calc R U . . .
C9 C -0.0188(5) 0.3811(3) 0.30246(14) 0.0285(10) Uani 1 1 d . . . . .
H9A H -0.1064 0.3468 0.3018 0.034 Uiso 1 1 calc R U . . .
H9B H -0.0565 0.4341 0.3022 0.034 Uiso 1 1 calc R U . . .
Cl4 Cl -0.8713(5) -0.1715(2) 0.46534(16) 0.162(2) Uani 1 1 d . . . . .
O4 O -0.6871(9) -0.3314(4) 0.4602(2) 0.0843(18) Uani 1 1 d . . . . .
C16 C -0.5459(12) -0.3199(6) 0.4731(3) 0.089(3) Uani 1 1 d . . . . .
H16A H -0.4658 -0.3412 0.4540 0.107 Uiso 1 1 calc R U . . .
H16B H -0.5244 -0.3201 0.5057 0.107 Uiso 1 1 calc R U . . .
C19 C -0.6297(11) -0.2591(5) 0.4558(2) 0.080(2) Uani 1 1 d . . . . .
H19 H -0.6057 -0.2402 0.4249 0.096 Uiso 1 1 calc R U . . .
C18 C -0.7055(16) -0.2055(7) 0.4879(6) 0.135(6) Uani 1 1 d . . . . .
H18A H -0.6384 -0.1622 0.4946 0.162 Uiso 1 1 calc R U . . .
H18B H -0.7264 -0.2324 0.5164 0.162 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1167(5) -0.2545(3) -0.0326(2) 0.158(2) Uani 0.831(7) 1 d . . P A 1
O3 O 0.2915(10) -0.1026(5) -0.0336(3) 0.099(2) Uani 1 1 d . . . . .
C3 C 0.302(2) -0.2418(10) -0.0419(5) 0.152(6) Uani 1 1 d . U . . .
H3AA H 0.3599 -0.2866 -0.0319 0.182 Uiso 0.831(7) 1 calc R U P A 1
H3AB H 0.3221 -0.2327 -0.0742 0.182 Uiso 0.831(7) 1 calc R U P A 1
H3BC H 0.2405 -0.2251 -0.0677 0.182 Uiso 0.169(7) 1 calc R U P A 2
H3BD H 0.2394 -0.2759 -0.0234 0.182 Uiso 0.169(7) 1 calc R U P A 2
C5 C 0.3432(12) -0.1661(6) -0.0117(4) 0.107(3) Uani 1 1 d D . . . .
H5 H 0.3327 -0.1689 0.0217 0.128 Uiso 1 1 calc R U . . .
Cl6 Cl 0.4718(18) -0.3022(7) -0.0656(4) 0.094(5) Uani 0.169(7) 1 d . . P A 2
C12 C 0.4461(12) -0.1187(10) -0.0293(4) 0.130(6) Uani 1 1 d D . . . .
H12A H 0.5005 -0.1358 -0.0564 0.156 Uiso 1 1 calc R U . . .
H12B H 0.5051 -0.0870 -0.0083 0.156 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
P2 O2 1.597(4) . ?
P2 O29 1.458(4) . ?
P2 O36 1.588(4) . ?
P2 C98 1.784(5) . ?
P6 O5 1.589(4) . ?
P6 O11 1.593(4) . ?
P6 O24 1.465(4) . ?
P6 C46 1.760(6) . ?
P3 O10 1.587(4) . ?
P3 O15 1.586(4) . ?
P3 O28 1.466(4) . ?
P3 C56 1.778(6) . ?
P4 O14 1.463(5) . ?
P4 O20 1.586(4) . ?
P4 O25 1.611(4) . ?
P4 C55 1.788(3) . ?
P5 O16 1.582(4) . ?
P5 O19 1.556(4) . ?
P5 O26 1.452(4) . ?
P5 C131 1.784(5) . ?
P1 O12 1.587(4) . ?
P1 O13 1.465(4) . ?
P1 O18 1.594(4) . ?
P1 C34 1.792(6) . ?
C4 C21 1.362(8) . ?
C4 C30 1.532(8) . ?
C4 C85 1.427(9) . ?
O5 C95 1.400(7) . ?
C6 O2 1.418(7) . ?
C6 C22 1.421(8) . ?
C6 C69 1.403(7) . ?
C7 C27 1.537(7) . ?
C7 C37 1.395(7) . ?
C7 C41 1.386(7) . ?
C8 C37 1.379(8) . ?
C8 C45 1.369(7) . ?
C8 C68 1.526(8) . ?
O10 C37 1.420(6) . ?
O11 C50 1.409(6) . ?
O12 C33 1.401(7) . ?
O15 C72 1.429(7) . ?
O16 C57 1.407(7) . ?
C17 C35 1.420(7) . ?
C17 C57 1.393(9) . ?
C17 C91 1.488(7) . ?
O18 C21 1.433(6) . ?
O19 C52 1.418(5) . ?
O20 C53 1.406(7) . ?
C21 C39 1.378(7) . ?
C22 C42 1.504(7) . ?
C22 C51 1.385(8) . ?
C23 C27 1.492(7) . ?
C23 C39 1.437(7) . ?
C23 C72 1.387(7) . ?
O25 C63 1.420(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.441(7) . ?
C31 C66 1.493(7) . ?
C31 C74 1.402(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C45 1.550(7) . ?
C33 C35 1.341(8) . ?
C34 C76 1.403(9) . ?
C34 C104 1.350(9) . ?
C35 C75 1.526(8) . ?
O36 C48 1.402(6) . ?
C38 H38 0.9500 . ?
C38 C107 1.386(10) . ?
C38 C124 1.412(11) . ?
C39 C66 1.569(6) . ?
C40 C50 1.353(8) . ?
C40 C58 1.419(7) . ?
C40 C9 1.550(6) . ?
C41 C52 1.398(8) . ?
C41 C59 1.532(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C46 1.440(8) . ?
C43 C71 1.386(9) . ?
C44 C63 1.360(9) . ?
C44 C82 1.446(7) . ?
C44 C110 1.459(9) . ?
C45 C52 1.407(8) . ?
C46 C107 1.387(7) . ?
C47 H47 0.9500 . ?
C47 C79 1.390(9) . ?
C47 C128 1.351(10) . ?
C48 C80 1.383(9) . ?
C48 C82 1.396(8) . ?
C50 C92 1.435(7) . ?
C51 C95 1.417(6) . ?
C51 C97 1.477(8) . ?
C53 C58 1.406(6) . ?
C53 C81 1.381(9) . ?
C55 C54 1.3900 . ?
C55 CXF 1.3900 . ?
C54 H54 0.9500 . ?
C54 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 CXF 1.3900 . ?
CXF HXF 0.9500 . ?
C56 C111 1.408(9) . ?
C56 C138 1.390(8) . ?
C57 C74 1.376(8) . ?
C58 C65 1.527(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C74 1.518(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C82 1.494(7) . ?
C61 C63 1.393(8) . ?
C61 C65 1.515(7) . ?
C61 C80 1.428(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C73 1.372(8) . ?
C69 C1 1.550(7) . ?
C71 H71 0.9500 . ?
C71 C124 1.368(10) . ?
C72 C85 1.340(8) . ?
C73 C95 1.401(8) . ?
C73 C9 1.500(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C130 1.384(9) . ?
C77 H77 0.9500 . ?
C77 C131 1.382(8) . ?
C77 C142 1.388(8) . ?
C79 H79 0.9500 . ?
C79 C109 1.384(8) . ?
C80 C1 1.502(7) . ?
C81 C92 1.385(9) . ?
C81 C105 1.551(9) . ?
C83 H83 0.9500 . ?
C83 C119 1.377(12) . ?
C83 C130 1.347(11) . ?
C84 H84 0.9500 . ?
C84 C98 1.399(7) . ?
C84 C128 1.412(7) . ?
C85 C103 1.513(7) . ?
C88 H88 0.9500 . ?
C88 C132 1.370(9) . ?
C88 C138 1.384(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C100 1.480(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C109 1.355(9) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C111 1.410(9) . ?
C101 C132 1.359(9) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H104 0.9500 . ?
C104 C119 1.393(11) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C107 H107 0.9500 . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H111 0.9500 . ?
C114 H114 0.9500 . ?
C114 C137 1.358(10) . ?
C114 C140 1.393(8) . ?
C119 H119 0.9500 . ?
C124 H124 0.9500 . ?
C128 H128 0.9500 . ?
C130 H130 0.9500 . ?
C131 C140 1.372(8) . ?
C132 H132 0.9500 . ?
C137 H137 0.9500 . ?
C137 C142 1.386(10) . ?
C138 H138 0.9500 . ?
C140 H140 0.9500 . ?
C142 H142 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cl2 C11 1.817(7) . ?
O1 C2 1.438(7) . ?
O1 C14 1.442(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C14 1.436(10) . ?
C11 H11D 0.9900 . ?
C11 H11E 0.9900 . ?
C11 C14 1.414(9) . ?
C14 H14 1.0000 . ?
Cl3 C15 1.755(10) . ?
O7 C10 1.461(7) . ?
O7 C13 1.393(9) . ?
C10 H10 1.0000 . ?
C10 C13 1.426(8) . ?
C10 C15 1.415(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
Cl4 C18 1.738(12) . ?
O4 C16 1.339(13) . ?
O4 C19 1.377(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C19 1.404(13) . ?
C19 H19 1.0000 . ?
C19 C18 1.504(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl1 C3 1.70(2) . ?
O3 C5 1.372(13) . ?
O3 C12 1.421(15) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C5 1.65(2) . ?
C3 Cl6 1.99(2) . ?
C5 H5 1.0000 . ?
C5 C12 1.349(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
O2 P2 C98 102.6(2) . . ?
O29 P2 O2 114.9(3) . . ?
O29 P2 O36 114.0(2) . . ?
O29 P2 C98 116.9(2) . . ?
O36 P2 O2 104.3(2) . . ?
O36 P2 C98 102.4(2) . . ?
O5 P6 O11 103.6(2) . . ?
O5 P6 C46 105.1(2) . . ?
O11 P6 C46 102.2(2) . . ?
O24 P6 O5 113.6(2) . . ?
O24 P6 O11 114.6(2) . . ?
O24 P6 C46 116.3(3) . . ?
O10 P3 C56 102.1(2) . . ?
O15 P3 O10 104.1(2) . . ?
O15 P3 C56 102.0(2) . . ?
O28 P3 O10 114.7(2) . . ?
O28 P3 O15 115.6(3) . . ?
O28 P3 C56 116.6(3) . . ?
O14 P4 O20 116.0(3) . . ?
O14 P4 O25 114.2(2) . . ?
O14 P4 C55 116.3(2) . . ?
O20 P4 O25 103.7(2) . . ?
O20 P4 C55 102.24(19) . . ?
O25 P4 C55 102.5(2) . . ?
O16 P5 C131 102.6(2) . . ?
O19 P5 O16 106.3(2) . . ?
O19 P5 C131 101.9(2) . . ?
O26 P5 O16 114.1(3) . . ?
O26 P5 O19 114.7(2) . . ?
O26 P5 C131 115.8(3) . . ?
O12 P1 O18 104.4(2) . . ?
O12 P1 C34 101.8(3) . . ?
O13 P1 O12 114.4(2) . . ?
O13 P1 O18 114.0(2) . . ?
O13 P1 C34 116.5(3) . . ?
O18 P1 C34 104.1(2) . . ?
C21 C4 C30 122.6(5) . . ?
C21 C4 C85 116.0(6) . . ?
C85 C4 C30 121.3(5) . . ?
C95 O5 P6 119.3(3) . . ?
O2 C6 C22 114.8(5) . . ?
C69 C6 O2 120.3(5) . . ?
C69 C6 C22 124.9(5) . . ?
C37 C7 C27 120.2(4) . . ?
C41 C7 C27 122.1(5) . . ?
C41 C7 C37 117.6(5) . . ?
C37 C8 C68 119.3(5) . . ?
C45 C8 C37 117.9(5) . . ?
C45 C8 C68 122.8(5) . . ?
C6 O2 P2 121.8(3) . . ?
C37 O10 P3 122.7(3) . . ?
C50 O11 P6 122.0(3) . . ?
C33 O12 P1 121.7(3) . . ?
C72 O15 P3 121.4(3) . . ?
C57 O16 P5 122.3(3) . . ?
C35 C17 C91 123.2(5) . . ?
C57 C17 C35 115.7(5) . . ?
C57 C17 C91 121.1(5) . . ?
C21 O18 P1 120.0(4) . . ?
C52 O19 P5 123.7(4) . . ?
C53 O20 P4 120.7(3) . . ?
C4 C21 O18 115.7(5) . . ?
C4 C21 C39 125.9(5) . . ?
C39 C21 O18 118.3(4) . . ?
C6 C22 C42 119.3(5) . . ?
C51 C22 C6 116.3(5) . . ?
C51 C22 C42 124.2(5) . . ?
C39 C23 C27 122.1(4) . . ?
C72 C23 C27 122.4(5) . . ?
C72 C23 C39 115.1(5) . . ?
C63 O25 P4 121.9(4) . . ?
C7 C27 H27A 107.9 . . ?
C7 C27 H27B 107.9 . . ?
C23 C27 C7 117.5(4) . . ?
C23 C27 H27A 107.9 . . ?
C23 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C66 117.5(5) . . ?
C74 C31 C33 116.9(5) . . ?
C74 C31 C66 125.4(5) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 C32 H32A 109.5 . . ?
C45 C32 H32B 109.5 . . ?
C45 C32 H32C 109.5 . . ?
O12 C33 C31 118.7(5) . . ?
C35 C33 O12 118.2(5) . . ?
C35 C33 C31 123.1(5) . . ?
C76 C34 P1 120.8(5) . . ?
C104 C34 P1 117.7(5) . . ?
C104 C34 C76 121.2(6) . . ?
C17 C35 C75 119.6(5) . . ?
C33 C35 C17 120.5(5) . . ?
C33 C35 C75 119.9(5) . . ?
C48 O36 P2 123.8(4) . . ?
C7 C37 O10 118.5(5) . . ?
C8 C37 C7 124.4(5) . . ?
C8 C37 O10 116.7(5) . . ?
C107 C38 H38 121.4 . . ?
C107 C38 C124 117.2(7) . . ?
C124 C38 H38 121.4 . . ?
C21 C39 C23 117.8(4) . . ?
C21 C39 C66 120.3(5) . . ?
C23 C39 C66 121.8(5) . . ?
C50 C40 C58 117.4(4) . . ?
C50 C40 C9 121.0(4) . . ?
C58 C40 C9 121.6(5) . . ?
C7 C41 C52 118.5(5) . . ?
C7 C41 C59 123.1(5) . . ?
C52 C41 C59 118.2(5) . . ?
C22 C42 H42A 109.5 . . ?
C22 C42 H42B 109.5 . . ?
C22 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 H43 120.3 . . ?
C71 C43 H43 120.3 . . ?
C71 C43 C46 119.4(6) . . ?
C63 C44 C82 115.1(6) . . ?
C63 C44 C110 123.7(5) . . ?
C82 C44 C110 121.2(5) . . ?
C8 C45 C32 122.3(5) . . ?
C8 C45 C52 119.1(5) . . ?
C52 C45 C32 118.3(4) . . ?
C43 C46 P6 117.7(4) . . ?
C107 C46 P6 124.5(5) . . ?
C107 C46 C43 117.7(6) . . ?
C79 C47 H47 119.3 . . ?
C128 C47 H47 119.3 . . ?
C128 C47 C79 121.4(6) . . ?
C80 C48 O36 118.2(5) . . ?
C80 C48 C82 126.8(5) . . ?
C82 C48 O36 114.9(5) . . ?
O11 C50 C92 114.8(5) . . ?
C40 C50 O11 117.9(4) . . ?
C40 C50 C92 127.1(5) . . ?
C22 C51 C95 118.5(5) . . ?
C22 C51 C97 123.3(4) . . ?
C95 C51 C97 118.3(5) . . ?
C41 C52 O19 121.7(5) . . ?
C41 C52 C45 122.2(4) . . ?
C45 C52 O19 116.2(5) . . ?
C58 C53 O20 117.8(5) . . ?
C81 C53 O20 118.1(4) . . ?
C81 C53 C58 123.9(5) . . ?
C54 C55 P4 123.0(2) . . ?
C54 C55 CXF 120.0 . . ?
CXF C55 P4 117.0(2) . . ?
C55 C54 H54 120.0 . . ?
C89 C54 C55 120.0 . . ?
C89 C54 H54 120.0 . . ?
C54 C89 H89 120.0 . . ?
C67 C89 C54 120.0 . . ?
C67 C89 H89 120.0 . . ?
C89 C67 H67 120.0 . . ?
C62 C67 C89 120.0 . . ?
C62 C67 H67 120.0 . . ?
C67 C62 H62 120.0 . . ?
C67 C62 CXF 120.0 . . ?
CXF C62 H62 120.0 . . ?
C55 CXF HXF 120.0 . . ?
C62 CXF C55 120.0 . . ?
C62 CXF HXF 120.0 . . ?
C111 C56 P3 116.9(4) . . ?
C138 C56 P3 122.7(5) . . ?
C138 C56 C111 120.4(6) . . ?
C17 C57 O16 115.3(5) . . ?
C74 C57 O16 119.2(6) . . ?
C74 C57 C17 125.4(5) . . ?
C40 C58 C65 124.3(4) . . ?
C53 C58 C40 116.8(5) . . ?
C53 C58 C65 118.8(5) . . ?
C41 C59 H59A 108.3 . . ?
C41 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C74 C59 C41 115.9(4) . . ?
C74 C59 H59A 108.3 . . ?
C74 C59 H59B 108.3 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C82 C60 H60A 109.5 . . ?
C82 C60 H60B 109.5 . . ?
C82 C60 H60C 109.5 . . ?
C63 C61 C65 121.7(4) . . ?
C63 C61 C80 116.0(5) . . ?
C80 C61 C65 122.2(5) . . ?
C44 C63 O25 115.1(5) . . ?
C44 C63 C61 128.9(5) . . ?
C61 C63 O25 115.6(5) . . ?
C58 C65 H65A 108.7 . . ?
C58 C65 H65B 108.7 . . ?
C61 C65 C58 114.4(4) . . ?
C61 C65 H65A 108.7 . . ?
C61 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C31 C66 C39 117.8(4) . . ?
C31 C66 H66A 107.9 . . ?
C31 C66 H66B 107.9 . . ?
C39 C66 H66A 107.9 . . ?
C39 C66 H66B 107.9 . . ?
H66A C66 H66B 107.2 . . ?
C8 C68 H68A 109.5 . . ?
C8 C68 H68B 109.5 . . ?
C8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C6 C69 C1 116.4(5) . . ?
C73 C69 C6 118.2(5) . . ?
C73 C69 C1 125.2(5) . . ?
C43 C71 H71 119.7 . . ?
C124 C71 C43 120.5(7) . . ?
C124 C71 H71 119.7 . . ?
C23 C72 O15 116.5(5) . . ?
C85 C72 O15 116.5(4) . . ?
C85 C72 C23 126.3(5) . . ?
C69 C73 C95 117.9(5) . . ?
C69 C73 C9 122.2(5) . . ?
C95 C73 C9 119.4(5) . . ?
C31 C74 C59 121.2(5) . . ?
C57 C74 C31 118.3(5) . . ?
C57 C74 C59 120.4(6) . . ?
C35 C75 H75A 109.5 . . ?
C35 C75 H75B 109.5 . . ?
C35 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C34 C76 H76 121.7 . . ?
C130 C76 C34 116.7(6) . . ?
C130 C76 H76 121.7 . . ?
C131 C77 H77 120.5 . . ?
C131 C77 C142 119.0(6) . . ?
C142 C77 H77 120.5 . . ?
C47 C79 H79 121.0 . . ?
C109 C79 C47 118.0(7) . . ?
C109 C79 H79 121.0 . . ?
C48 C80 C61 116.4(5) . . ?
C48 C80 C1 119.6(4) . . ?
C61 C80 C1 123.7(5) . . ?
C53 C81 C92 120.8(5) . . ?
C53 C81 C105 118.2(6) . . ?
C92 C81 C105 120.8(6) . . ?
C44 C82 C60 122.3(5) . . ?
C48 C82 C44 116.7(5) . . ?
C48 C82 C60 121.0(5) . . ?
C119 C83 H83 120.9 . . ?
C130 C83 H83 120.9 . . ?
C130 C83 C119 118.3(6) . . ?
C98 C84 H84 120.4 . . ?
C98 C84 C128 119.2(6) . . ?
C128 C84 H84 120.4 . . ?
C4 C85 C103 118.4(6) . . ?
C72 C85 C4 118.7(5) . . ?
C72 C85 C103 122.8(6) . . ?
C132 C88 H88 118.9 . . ?
C132 C88 C138 122.1(6) . . ?
C138 C88 H88 118.9 . . ?
C17 C91 H91A 109.5 . . ?
C17 C91 H91B 109.5 . . ?
C17 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C50 C92 C100 121.1(5) . . ?
C81 C92 C50 113.9(6) . . ?
C81 C92 C100 125.0(5) . . ?
O5 C95 C51 115.9(5) . . ?
O5 C95 C73 119.8(4) . . ?
C73 C95 C51 124.1(5) . . ?
C51 C97 H97A 109.5 . . ?
C51 C97 H97B 109.5 . . ?
C51 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C84 C98 P2 122.0(4) . . ?
C109 C98 P2 119.1(4) . . ?
C109 C98 C84 118.9(5) . . ?
C92 C100 H10A 109.5 . . ?
C92 C100 H10B 109.5 . . ?
C92 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C111 C101 H101 119.7 . . ?
C132 C101 H101 119.7 . . ?
C132 C101 C111 120.6(6) . . ?
C85 C103 H10G 109.5 . . ?
C85 C103 H10H 109.5 . . ?
C85 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C34 C104 H104 120.2 . . ?
C34 C104 C119 119.7(7) . . ?
C119 C104 H104 120.2 . . ?
C81 C105 H10D 109.5 . . ?
C81 C105 H10E 109.5 . . ?
C81 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C38 C107 C46 123.1(8) . . ?
C38 C107 H107 118.4 . . ?
C46 C107 H107 118.4 . . ?
C79 C109 H109 118.7 . . ?
C98 C109 C79 122.6(7) . . ?
C98 C109 H109 118.7 . . ?
C44 C110 H11A 109.5 . . ?
C44 C110 H11B 109.5 . . ?
C44 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C56 C111 C101 118.4(6) . . ?
C56 C111 H111 120.8 . . ?
C101 C111 H111 120.8 . . ?
C137 C114 H114 119.4 . . ?
C137 C114 C140 121.2(6) . . ?
C140 C114 H114 119.4 . . ?
C83 C119 C104 120.6(8) . . ?
C83 C119 H119 119.7 . . ?
C104 C119 H119 119.7 . . ?
C38 C124 H124 119.1 . . ?
C71 C124 C38 121.8(6) . . ?
C71 C124 H124 119.1 . . ?
C47 C128 C84 119.8(6) . . ?
C47 C128 H128 120.1 . . ?
C84 C128 H128 120.1 . . ?
C76 C130 H130 118.2 . . ?
C83 C130 C76 123.6(7) . . ?
C83 C130 H130 118.2 . . ?
C77 C131 P5 117.0(4) . . ?
C140 C131 P5 121.2(4) . . ?
C140 C131 C77 121.8(5) . . ?
C88 C132 H132 120.0 . . ?
C101 C132 C88 120.0(6) . . ?
C101 C132 H132 120.0 . . ?
C114 C137 H137 119.9 . . ?
C114 C137 C142 120.3(5) . . ?
C142 C137 H137 119.9 . . ?
C56 C138 H138 120.8 . . ?
C88 C138 C56 118.3(6) . . ?
C88 C138 H138 120.8 . . ?
C114 C140 H140 120.9 . . ?
C131 C140 C114 118.1(6) . . ?
C131 C140 H140 120.9 . . ?
C77 C142 H142 120.2 . . ?
C137 C142 C77 119.6(6) . . ?
C137 C142 H142 120.2 . . ?
C69 C1 H1A 108.1 . . ?
C69 C1 H1B 108.1 . . ?
C80 C1 C69 116.6(4) . . ?
C80 C1 H1A 108.1 . . ?
C80 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 O1 C14 59.8(5) . . ?
O1 C2 H2A 117.7 . . ?
O1 C2 H2B 117.7 . . ?
H2A C2 H2B 114.9 . . ?
C14 C2 O1 60.2(5) . . ?
C14 C2 H2A 117.7 . . ?
C14 C2 H2B 117.7 . . ?
Cl2 C11 H11D 109.4 . . ?
Cl2 C11 H11E 109.4 . . ?
H11D C11 H11E 108.0 . . ?
C14 C11 Cl2 111.1(4) . . ?
C14 C11 H11D 109.4 . . ?
C14 C11 H11E 109.4 . . ?
O1 C14 H14 115.0 . . ?
C2 C14 O1 59.9(4) . . ?
C2 C14 H14 115.0 . . ?
C11 C14 O1 118.5(6) . . ?
C11 C14 C2 122.1(6) . . ?
C11 C14 H14 115.0 . . ?
C13 O7 C10 59.9(4) . . ?
O7 C10 H10 114.1 . . ?
C13 C10 O7 57.7(4) . . ?
C13 C10 H10 114.1 . . ?
C15 C10 O7 116.5(7) . . ?
C15 C10 H10 114.1 . . ?
C15 C10 C13 127.6(7) . . ?
O7 C13 C10 62.4(4) . . ?
O7 C13 H13A 117.5 . . ?
O7 C13 H13B 117.5 . . ?
C10 C13 H13A 117.5 . . ?
C10 C13 H13B 117.5 . . ?
H13A C13 H13B 114.6 . . ?
Cl3 C15 H15A 108.5 . . ?
Cl3 C15 H15B 108.5 . . ?
C10 C15 Cl3 115.3(6) . . ?
C10 C15 H15A 108.5 . . ?
C10 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C40 C9 H9A 108.3 . . ?
C40 C9 H9B 108.3 . . ?
C73 C9 C40 115.8(4) . . ?
C73 C9 H9A 108.3 . . ?
C73 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C16 O4 C19 62.2(7) . . ?
O4 C16 H16A 117.7 . . ?
O4 C16 H16B 117.7 . . ?
O4 C16 C19 60.2(6) . . ?
H16A C16 H16B 114.9 . . ?
C19 C16 H16A 117.7 . . ?
C19 C16 H16B 117.7 . . ?
O4 C19 C16 57.5(6) . . ?
O4 C19 H19 118.3 . . ?
O4 C19 C18 110.4(9) . . ?
C16 C19 H19 118.3 . . ?
C16 C19 C18 119.0(8) . . ?
C18 C19 H19 118.3 . . ?
Cl4 C18 H18A 109.5 . . ?
Cl4 C18 H18B 109.5 . . ?
C19 C18 Cl4 110.9(9) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C5 O3 C12 57.7(7) . . ?
Cl1 C3 H3AA 111.0 . . ?
Cl1 C3 H3AB 111.0 . . ?
H3AA C3 H3AB 109.0 . . ?
H3BC C3 H3BD 107.3 . . ?
C5 C3 Cl1 103.6(10) . . ?
C5 C3 H3AA 111.0 . . ?
C5 C3 H3AB 111.0 . . ?
C5 C3 H3BC 108.1 . . ?
C5 C3 H3BD 108.1 . . ?
C5 C3 Cl6 116.9(13) . . ?
Cl6 C3 H3BC 108.1 . . ?
Cl6 C3 H3BD 108.1 . . ?
O3 C5 C3 108.6(9) . . ?
O3 C5 H5 118.8 . . ?
C3 C5 H5 118.8 . . ?
C12 C5 O3 63.0(8) . . ?
C12 C5 C3 116.0(14) . . ?
C12 C5 H5 118.8 . . ?
O3 C12 H12A 117.8 . . ?
O3 C12 H12B 117.8 . . ?
C5 C12 O3 59.3(7) . . ?
C5 C12 H12A 117.8 . . ?
C5 C12 H12B 117.8 . . ?
H12A C12 H12B 115.0 . . ?

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
P2 O36 C48 C80 78.9(7) . . . . ?
P2 O36 C48 C82 -104.2(6) . . . . ?
P2 C98 C109 C79 -178.4(7) . . . . ?
P6 O5 C95 C51 -107.4(5) . . . . ?
P6 O5 C95 C73 77.3(6) . . . . ?
P6 O11 C50 C40 -81.9(6) . . . . ?
P6 O11 C50 C92 102.7(5) . . . . ?
P6 C46 C107 C38 172.1(5) . . . . ?
P3 O10 C37 C7 -80.8(6) . . . . ?
P3 O10 C37 C8 105.4(5) . . . . ?
P3 O15 C72 C23 80.1(6) . . . . ?
P3 O15 C72 C85 -108.5(5) . . . . ?
P3 C56 C111 C101 175.7(6) . . . . ?
P3 C56 C138 C88 -176.4(5) . . . . ?
P4 O20 C53 C58 84.6(6) . . . . ?
P4 O20 C53 C81 -100.4(5) . . . . ?
P4 O25 C63 C44 104.3(5) . . . . ?
P4 O25 C63 C61 -82.7(6) . . . . ?
P4 C55 C54 C89 177.7(4) . . . . ?
P4 C55 CXF C62 -177.8(3) . . . . ?
P5 O16 C57 C17 101.2(5) . . . . ?
P5 O16 C57 C74 -80.8(6) . . . . ?
P5 O19 C52 C41 76.2(7) . . . . ?
P5 O19 C52 C45 -103.7(5) . . . . ?
P5 C131 C140 C114 -177.7(5) . . . . ?
P1 O12 C33 C31 78.3(6) . . . . ?
P1 O12 C33 C35 -102.9(5) . . . . ?
P1 O18 C21 C4 106.7(5) . . . . ?
P1 O18 C21 C39 -75.9(7) . . . . ?
P1 C34 C76 C130 -175.0(5) . . . . ?
P1 C34 C104 C119 175.3(6) . . . . ?
C4 C21 C39 C23 -2.2(9) . . . . ?
C4 C21 C39 C66 174.1(5) . . . . ?
O5 P6 O11 C50 95.6(5) . . . . ?
O5 P6 C46 C43 -90.1(5) . . . . ?
O5 P6 C46 C107 95.1(6) . . . . ?
C6 C22 C51 C95 4.0(9) . . . . ?
C6 C22 C51 C97 -174.4(5) . . . . ?
C6 C69 C73 C95 0.3(8) . . . . ?
C6 C69 C73 C9 172.2(5) . . . . ?
C6 C69 C1 C80 93.5(6) . . . . ?
C7 C41 C52 O19 175.6(5) . . . . ?
C7 C41 C52 C45 -4.5(8) . . . . ?
C7 C41 C59 C74 95.9(6) . . . . ?
C8 C45 C52 O19 -175.2(5) . . . . ?
C8 C45 C52 C41 5.0(9) . . . . ?
O2 P2 O36 C48 -92.4(5) . . . . ?
O2 P2 C98 C84 -4.1(5) . . . . ?
O2 P2 C98 C109 174.6(5) . . . . ?
O2 C6 C22 C42 0.0(8) . . . . ?
O2 C6 C22 C51 174.8(5) . . . . ?
O2 C6 C69 C73 -176.9(5) . . . . ?
O2 C6 C69 C1 -1.8(8) . . . . ?
O10 P3 O15 C72 -93.8(4) . . . . ?
O10 P3 C56 C111 81.3(5) . . . . ?
O10 P3 C56 C138 -98.4(5) . . . . ?
O11 P6 O5 C95 -93.2(4) . . . . ?
O11 P6 C46 C43 162.0(4) . . . . ?
O11 P6 C46 C107 -12.8(6) . . . . ?
O11 C50 C92 C81 171.1(5) . . . . ?
O11 C50 C92 C100 -8.0(7) . . . . ?
O12 P1 O18 C21 95.5(4) . . . . ?
O12 P1 C34 C76 11.2(6) . . . . ?
O12 P1 C34 C104 -162.6(5) . . . . ?
O12 C33 C35 C17 -174.5(5) . . . . ?
O12 C33 C35 C75 7.4(8) . . . . ?
O13 P1 O12 C33 28.5(5) . . . . ?
O13 P1 O18 C21 -30.1(5) . . . . ?
O13 P1 C34 C76 136.4(5) . . . . ?
O13 P1 C34 C104 -37.4(6) . . . . ?
O14 P4 O20 C53 33.6(5) . . . . ?
O14 P4 O25 C63 -34.8(5) . . . . ?
O14 P4 C55 C54 142.5(3) . . . . ?
O14 P4 C55 CXF -39.8(3) . . . . ?
O15 P3 O10 C37 92.5(4) . . . . ?
O15 P3 C56 C111 -171.2(5) . . . . ?
O15 P3 C56 C138 9.1(6) . . . . ?
O15 C72 C85 C4 -175.7(5) . . . . ?
O15 C72 C85 C103 6.7(8) . . . . ?
O16 P5 O19 C52 -87.4(5) . . . . ?
O16 P5 C131 C77 166.1(5) . . . . ?
O16 P5 C131 C140 -15.1(5) . . . . ?
O16 C57 C74 C31 -175.0(5) . . . . ?
O16 C57 C74 C59 2.6(8) . . . . ?
C17 C57 C74 C31 2.9(8) . . . . ?
C17 C57 C74 C59 -179.6(5) . . . . ?
O18 P1 O12 C33 -96.8(4) . . . . ?
O18 P1 C34 C76 -97.1(5) . . . . ?
O18 P1 C34 C104 89.0(5) . . . . ?
O18 C21 C39 C23 -179.3(4) . . . . ?
O18 C21 C39 C66 -3.0(8) . . . . ?
O19 P5 O16 C57 90.3(5) . . . . ?
O19 P5 C131 C77 -84.0(5) . . . . ?
O19 P5 C131 C140 94.8(5) . . . . ?
O20 P4 O25 C63 92.3(5) . . . . ?
O20 P4 C55 C54 15.1(4) . . . . ?
O20 P4 C55 CXF -167.2(3) . . . . ?
O20 C53 C58 C40 172.6(4) . . . . ?
O20 C53 C58 C65 -4.1(7) . . . . ?
O20 C53 C81 C92 -175.2(5) . . . . ?
O20 C53 C81 C105 9.1(8) . . . . ?
C21 C4 C85 C72 2.9(9) . . . . ?
C21 C4 C85 C103 -179.4(5) . . . . ?
C21 C39 C66 C31 93.8(7) . . . . ?
C22 C6 O2 P2 104.7(5) . . . . ?
C22 C6 C69 C73 0.6(9) . . . . ?
C22 C6 C69 C1 175.7(5) . . . . ?
C22 C51 C95 O5 -178.5(5) . . . . ?
C22 C51 C95 C73 -3.4(9) . . . . ?
C23 C39 C66 C31 -90.0(6) . . . . ?
C23 C72 C85 C4 -5.3(9) . . . . ?
C23 C72 C85 C103 177.1(6) . . . . ?
O24 P6 O5 C95 31.7(5) . . . . ?
O24 P6 O11 C50 -28.7(5) . . . . ?
O24 P6 C46 C43 36.4(5) . . . . ?
O24 P6 C46 C107 -138.3(5) . . . . ?
O25 P4 O20 C53 -92.5(4) . . . . ?
O25 P4 C55 C54 -92.2(3) . . . . ?
O25 P4 C55 CXF 85.6(3) . . . . ?
O26 P5 O16 C57 -37.1(5) . . . . ?
O26 P5 O19 C52 39.6(6) . . . . ?
O26 P5 C131 C77 41.2(5) . . . . ?
O26 P5 C131 C140 -140.0(5) . . . . ?
C27 C7 C37 C8 177.6(5) . . . . ?
C27 C7 C37 O10 4.3(7) . . . . ?
C27 C7 C41 C52 -175.4(5) . . . . ?
C27 C7 C41 C59 -0.5(8) . . . . ?
C27 C23 C39 C21 173.3(5) . . . . ?
C27 C23 C39 C66 -3.0(8) . . . . ?
C27 C23 C72 O15 1.0(8) . . . . ?
C27 C23 C72 C85 -169.4(5) . . . . ?
O28 P3 O10 C37 -34.7(5) . . . . ?
O28 P3 O15 C72 32.9(5) . . . . ?
O28 P3 C56 C111 -44.4(6) . . . . ?
O28 P3 C56 C138 135.9(5) . . . . ?
O29 P2 O2 C6 -34.0(5) . . . . ?
O29 P2 O36 C48 33.7(6) . . . . ?
O29 P2 C98 C84 -130.7(5) . . . . ?
O29 P2 C98 C109 47.9(6) . . . . ?
C30 C4 C21 O18 0.9(8) . . . . ?
C30 C4 C21 C39 -176.3(6) . . . . ?
C30 C4 C85 C72 179.9(5) . . . . ?
C30 C4 C85 C103 -2.4(9) . . . . ?
C31 C33 C35 C17 4.1(8) . . . . ?
C31 C33 C35 C75 -174.0(5) . . . . ?
C32 C45 C52 O19 -1.5(8) . . . . ?
C32 C45 C52 C41 178.7(6) . . . . ?
C33 C31 C66 C39 -89.8(6) . . . . ?
C33 C31 C74 C57 0.4(8) . . . . ?
C33 C31 C74 C59 -177.1(4) . . . . ?
C34 P1 O12 C33 155.1(4) . . . . ?
C34 P1 O18 C21 -158.1(4) . . . . ?
C34 C76 C130 C83 1.8(10) . . . . ?
C34 C104 C119 C83 -2.0(11) . . . . ?
C35 C17 C57 O16 175.2(4) . . . . ?
C35 C17 C57 C74 -2.7(8) . . . . ?
O36 P2 O2 C6 91.6(4) . . . . ?
O36 P2 C98 C84 103.9(5) . . . . ?
O36 P2 C98 C109 -77.5(6) . . . . ?
O36 C48 C80 C61 173.8(5) . . . . ?
O36 C48 C80 C1 -0.1(8) . . . . ?
O36 C48 C82 C44 -172.8(5) . . . . ?
O36 C48 C82 C60 4.4(8) . . . . ?
C37 C7 C27 C23 85.0(6) . . . . ?
C37 C7 C41 C52 1.9(7) . . . . ?
C37 C7 C41 C59 176.8(4) . . . . ?
C37 C8 C45 C32 -176.2(5) . . . . ?
C37 C8 C45 C52 -2.7(8) . . . . ?
C39 C23 C27 C7 97.2(6) . . . . ?
C39 C23 C72 O15 174.1(5) . . . . ?
C39 C23 C72 C85 3.7(8) . . . . ?
C40 C50 C92 C81 -3.8(8) . . . . ?
C40 C50 C92 C100 177.1(5) . . . . ?
C40 C58 C65 C61 94.4(6) . . . . ?
C41 C7 C27 C23 -97.7(6) . . . . ?
C41 C7 C37 C8 0.2(7) . . . . ?
C41 C7 C37 O10 -173.1(5) . . . . ?
C41 C59 C74 C31 -93.7(6) . . . . ?
C41 C59 C74 C57 88.8(6) . . . . ?
C42 C22 C51 C95 178.5(6) . . . . ?
C42 C22 C51 C97 0.1(10) . . . . ?
C43 C46 C107 C38 -2.7(10) . . . . ?
C43 C71 C124 C38 2.2(11) . . . . ?
C45 C8 C37 C7 0.2(8) . . . . ?
C45 C8 C37 O10 173.6(5) . . . . ?
C46 P6 O5 C95 159.9(4) . . . . ?
C46 P6 O11 C50 -155.3(5) . . . . ?
C46 C43 C71 C124 -4.8(10) . . . . ?
C47 C79 C109 C98 -0.4(13) . . . . ?
C48 C80 C1 C69 -91.9(6) . . . . ?
C50 C40 C58 C53 1.6(7) . . . . ?
C50 C40 C58 C65 178.2(4) . . . . ?
C50 C40 C9 C73 86.1(6) . . . . ?
C52 C41 C59 C74 -89.1(6) . . . . ?
C53 C58 C65 C61 -89.1(5) . . . . ?
C53 C81 C92 C50 3.2(8) . . . . ?
C53 C81 C92 C100 -177.8(5) . . . . ?
C55 P4 O20 C53 161.2(4) . . . . ?
C55 P4 O25 C63 -161.5(4) . . . . ?
C55 C54 C89 C67 0.0 . . . . ?
C54 C55 CXF C62 0.0 . . . . ?
C54 C89 C67 C62 0.0 . . . . ?
C89 C67 C62 CXF 0.0 . . . . ?
C67 C62 CXF C55 0.0 . . . . ?
CXF C55 C54 C89 0.0 . . . . ?
C56 P3 O10 C37 -161.7(4) . . . . ?
C56 P3 O15 C72 160.3(4) . . . . ?
C57 C17 C35 C33 -0.8(8) . . . . ?
C57 C17 C35 C75 177.2(5) . . . . ?
C58 C40 C50 O11 -173.4(4) . . . . ?
C58 C40 C50 C92 1.4(8) . . . . ?
C58 C40 C9 C73 -96.9(6) . . . . ?
C58 C53 C81 C92 -0.5(9) . . . . ?
C58 C53 C81 C105 -176.3(5) . . . . ?
C59 C41 C52 O19 0.5(8) . . . . ?
C59 C41 C52 C45 -179.7(5) . . . . ?
C61 C80 C1 C69 94.7(6) . . . . ?
C63 C44 C82 C48 -3.2(8) . . . . ?
C63 C44 C82 C60 179.7(5) . . . . ?
C63 C61 C65 C58 89.9(6) . . . . ?
C63 C61 C80 C48 1.1(7) . . . . ?
C63 C61 C80 C1 174.7(5) . . . . ?
C65 C61 C63 O25 3.1(7) . . . . ?
C65 C61 C63 C44 174.9(5) . . . . ?
C65 C61 C80 C48 -174.9(5) . . . . ?
C65 C61 C80 C1 -1.3(8) . . . . ?
C66 C31 C33 O12 0.8(7) . . . . ?
C66 C31 C33 C35 -177.9(5) . . . . ?
C66 C31 C74 C57 173.8(5) . . . . ?
C66 C31 C74 C59 -3.7(8) . . . . ?
C68 C8 C37 C7 178.5(5) . . . . ?
C68 C8 C37 O10 -8.1(7) . . . . ?
C68 C8 C45 C32 5.6(9) . . . . ?
C68 C8 C45 C52 179.1(5) . . . . ?
C69 C6 O2 P2 -77.5(6) . . . . ?
C69 C6 C22 C42 -177.6(6) . . . . ?
C69 C6 C22 C51 -2.9(9) . . . . ?
C69 C73 C95 O5 176.0(5) . . . . ?
C69 C73 C95 C51 1.1(9) . . . . ?
C69 C73 C9 C40 96.0(6) . . . . ?
C71 C43 C46 P6 -170.1(5) . . . . ?
C71 C43 C46 C107 5.0(9) . . . . ?
C72 C23 C27 C7 -90.2(6) . . . . ?
C72 C23 C39 C21 0.1(8) . . . . ?
C72 C23 C39 C66 -176.2(4) . . . . ?
C73 C69 C1 C80 -91.8(6) . . . . ?
C74 C31 C33 O12 174.8(4) . . . . ?
C74 C31 C33 C35 -3.9(8) . . . . ?
C74 C31 C66 C39 96.8(6) . . . . ?
C76 C34 C104 C119 1.5(10) . . . . ?
C77 C131 C140 C114 1.0(9) . . . . ?
C79 C47 C128 C84 3.6(11) . . . . ?
C80 C48 C82 C44 3.8(9) . . . . ?
C80 C48 C82 C60 -179.1(6) . . . . ?
C80 C61 C63 O25 -172.9(5) . . . . ?
C80 C61 C63 C44 -1.1(9) . . . . ?
C80 C61 C65 C58 -94.3(6) . . . . ?
C81 C53 C58 C40 -2.0(8) . . . . ?
C81 C53 C58 C65 -178.8(5) . . . . ?
C82 C44 C63 O25 174.0(5) . . . . ?
C82 C44 C63 C61 2.2(9) . . . . ?
C82 C48 C80 C61 -2.7(9) . . . . ?
C82 C48 C80 C1 -176.5(5) . . . . ?
C84 C98 C109 C79 0.3(11) . . . . ?
C85 C4 C21 O18 177.9(5) . . . . ?
C85 C4 C21 C39 0.7(9) . . . . ?
C91 C17 C35 C33 179.5(5) . . . . ?
C91 C17 C35 C75 -2.4(8) . . . . ?
C91 C17 C57 O16 -5.1(8) . . . . ?
C91 C17 C57 C74 177.0(6) . . . . ?
C95 C73 C9 C40 -92.2(6) . . . . ?
C97 C51 C95 O5 -0.1(8) . . . . ?
C97 C51 C95 C73 175.1(6) . . . . ?
C98 P2 O2 C6 -161.9(4) . . . . ?
C98 P2 O36 C48 161.0(5) . . . . ?
C98 C84 C128 C47 -3.6(10) . . . . ?
C104 C34 C76 C130 -1.4(9) . . . . ?
C105 C81 C92 C50 178.8(5) . . . . ?
C105 C81 C92 C100 -2.1(9) . . . . ?
C107 C38 C124 C71 0.2(10) . . . . ?
C110 C44 C63 O25 -5.8(8) . . . . ?
C110 C44 C63 C61 -177.7(6) . . . . ?
C110 C44 C82 C48 176.7(6) . . . . ?
C110 C44 C82 C60 -0.4(9) . . . . ?
C111 C56 C138 C88 3.9(9) . . . . ?
C111 C101 C132 C88 -2.2(11) . . . . ?
C114 C137 C142 C77 0.8(11) . . . . ?
C119 C83 C130 C76 -2.3(11) . . . . ?
C124 C38 C107 C46 0.1(10) . . . . ?
C128 C47 C79 C109 -1.6(12) . . . . ?
C128 C84 C98 P2 -179.6(5) . . . . ?
C128 C84 C98 C109 1.7(9) . . . . ?
C130 C83 C119 C104 2.3(11) . . . . ?
C131 P5 O16 C57 -163.2(5) . . . . ?
C131 P5 O19 C52 165.5(5) . . . . ?
C131 C77 C142 C137 0.4(10) . . . . ?
C132 C88 C138 C56 -2.4(10) . . . . ?
C132 C101 C111 C56 3.7(11) . . . . ?
C137 C114 C140 C131 0.2(10) . . . . ?
C138 C56 C111 C101 -4.6(10) . . . . ?
C138 C88 C132 C101 1.5(11) . . . . ?
C140 C114 C137 C142 -1.1(11) . . . . ?
C142 C77 C131 P5 177.4(5) . . . . ?
C142 C77 C131 C140 -1.3(10) . . . . ?
C1 C69 C73 C95 -174.3(5) . . . . ?
C1 C69 C73 C9 -2.4(8) . . . . ?
Cl2 C11 C14 O1 -74.6(7) . . . . ?
Cl2 C11 C14 C2 -145.2(6) . . . . ?
O1 C2 C14 C11 106.8(8) . . . . ?
C2 O1 C14 C11 -112.6(7) . . . . ?
O7 C10 C15 Cl3 -77.3(9) . . . . ?
C13 O7 C10 C15 -119.4(8) . . . . ?
C13 C10 C15 Cl3 -145.6(7) . . . . ?
C15 C10 C13 O7 100.3(8) . . . . ?
C9 C40 C50 O11 3.7(7) . . . . ?
C9 C40 C50 C92 178.5(4) . . . . ?
C9 C40 C58 C53 -175.5(4) . . . . ?
C9 C40 C58 C65 1.1(7) . . . . ?
C9 C73 C95 O5 3.9(8) . . . . ?
C9 C73 C95 C51 -171.0(5) . . . . ?
O4 C16 C19 C18 96.8(10) . . . . ?
O4 C19 C18 Cl4 -84.1(11) . . . . ?
C16 O4 C19 C18 -112.2(9) . . . . ?
C16 C19 C18 Cl4 -147.4(9) . . . . ?
Cl1 C3 C5 O3 -76.1(12) . . . . ?
Cl1 C3 C5 C12 -144.5(11) . . . . ?
C3 C5 C12 O3 98.6(11) . . . . ?
Cl6 C3 C5 O3 116.7(12) . . . . ?
Cl6 C3 C5 C12 48.4(15) . . . . ?
C12 O3 C5 C3 -110.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6646(11)
2 0.3354(11)

####################################################################### 
# 
# 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_cu_220414_jjm372_0m
_database_code_depnum_ccdc_archive 'CCDC 2251934'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C8 H10 O)'
_chemical_formula_sum            'C61 H59 O11 P3'
_chemical_formula_weight         1060.99
_chemical_absolute_configuration ad
_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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.0428(2)
_cell_length_b                   15.3355(3)
_cell_length_c                   16.7840(4)
_cell_angle_alpha                93.6860(10)
_cell_angle_beta                 100.7270(10)
_cell_angle_gamma                107.3980(10)
_cell_volume                     2642.99(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_correction_T_min  0.3411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.7301.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86524
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.291
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                17552
_reflns_number_total             18760
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 7918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         18760
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+0.4304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P006-C01U \\sim P006-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C015 \\sim C02N \\sim C03D \\sim C03J \\sim C03T \\sim C03Y: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim C4 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(C5)=Sof(C9)=Sof(H9)=Sof(C0)=Sof(H0)=Sof(C8)=Sof(H8)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=1-FVAR(1)
 Sof(C01U)=Sof(C03K)=Sof(H03K)=Sof(C036)=Sof(H036)=Sof(C038)=Sof(H038)=
 Sof(C02M)=Sof(H02M)=Sof(C037)=Sof(H037)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C02L(H17), C035(H035), C03G(H03R), C03N(H11)
5.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C013(H01D,H01E), C018(H01F,H01G), C022(H02A,H02B), C02F(H02C,
 H02D), C02R(H02V,H02X)
5.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C02N(H02Q), C03J(H03J), C03D(H03H), C03Y(H03Y), C03T(H03T),
 C01F(H01U), C01J(H01T), C03K(H03K), C036(H036), C038(H038), C02M(H02M),
 C037(H037), C01W(H01W), C021(H021), C025(H025), C027(H027), C029(H029),
 C02D(H02U), C02E(H02Z), C02H(H16), C02J(H02J), C02W(H02W), C02P(H02P),
 C03M(H03M), C03A(H03A), C02Y(H02Y), C02Z(H1), C033(H033), C039(H039), C03B(H3),
  C03E(H03Q), C03F(H5), C03H(H03P), C03I(H03I), C03P(H15), C03Q(H18),
 C03U(H03U), C03V(H03X), C03X(H03), C03Z(H03Z), C042(H042), C1(H1A), C2(H2),
 C3(H3A), C9(H9), C0(H0), C8(H8), C6(H6), C7(H7), C14(H14), C4(H4), C10(H10),
 C12(H12), C13(H13)
5.d Fitted hexagon refined as free rotating group:
 C015(C02N,C03J,C03D,C03Y,C03T), C01U(C03K,C036,C038,C02M,C037), C02J(C02W,
 C02P,C030,C03M,C03A), C5(C9,C0,C8,C6,C7), C14(C4,C10,C11,C12,C13)
5.e Idealised Me refined as rotating group:
 C01E(H01A,H01B,H01C), C01I(H01H,H01I,H01J), C01L(H01K,H01L,H01M), C01R(H01N,
 H01O,H01P), C01S(H01Q,H01R,H01S), C02A(H02R,H02S,H02T), C02O(H02E,H02F,H02G),
 C02S(H02H,H02I,H02K), C02T(H02L,H02N,H02O), C02X(H02,H,HA), C031(H03B,H03C,
 H03D), C032(H03E,H03F,H03G), C03C(H03L,H03N,H03O), C03S(H03S,H03V,H03W),
 C03W(H19,HB,HC), C041(H04A,H04B,H04C)
5.f Idealised tetrahedral OH refined as rotating group:
 O00F(H00F), O00V(H00V), O014(H014), O020(H020)
;
_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 0.14923(9) 0.85372(7) 0.92567(6) 0.0372(2) Uani 1 1 d . . . . .
P002 P -0.26153(8) 0.41027(6) 0.71437(6) 0.0365(2) Uani 1 1 d . . . . .
P003 P 0.01551(9) 0.23117(7) 0.52705(5) 0.0352(2) Uani 1 1 d . . . . .
P004 P 0.00692(9) 0.77108(7) 0.45844(5) 0.0349(2) Uani 1 1 d . . . . .
P005 P 0.28856(8) 0.58865(6) 0.27356(6) 0.0333(2) Uani 1 1 d . . . . .
P006 P -0.12919(9) 0.14449(7) 0.06010(6) 0.0384(2) Uani 1 1 d D . . . .
O007 O 0.2295(2) 0.88425(18) 0.85783(15) 0.0349(6) Uani 1 1 d . . . . .
O008 O -0.1496(3) 0.23995(18) 0.04009(16) 0.0393(6) Uani 1 1 d . . . . .
O009 O 0.0047(3) 0.1453(2) 0.0809(2) 0.0520(7) Uani 1 1 d . . . . .
O00A O 0.1725(2) 0.57744(17) 0.19825(16) 0.0361(6) Uani 1 1 d . . . . .
O00B O 0.1361(3) 0.82271(18) 0.52408(15) 0.0363(6) Uani 1 1 d . . . . .
O00C O 0.0000(3) 0.66625(19) 0.45155(15) 0.0375(6) Uani 1 1 d . . . . .
O00D O 0.2281(2) 0.60184(17) 0.34999(17) 0.0366(6) Uani 1 1 d . . . . .
O00E O -0.1144(2) 0.17895(18) 0.46157(15) 0.0366(6) Uani 1 1 d . . . . .
O00F O 0.5932(3) 0.6279(2) 0.68869(19) 0.0490(7) Uani 1 1 d . . . . .
H00F H 0.6315 0.5881 0.6938 0.073 Uiso 1 1 calc R U . . .
O00G O 0.3431(3) 0.51305(18) 0.27327(17) 0.0408(6) Uani 1 1 d . . . . .
O00H O -0.2032(3) 0.39967(17) 0.63639(18) 0.0404(6) Uani 1 1 d . . . . .
O00I O 0.0218(3) 0.33643(19) 0.53530(15) 0.0380(6) Uani 1 1 d . . . . .
O00J O -0.1095(3) 0.7883(2) 0.47502(17) 0.0450(7) Uani 1 1 d . . . . .
O00K O 0.1315(3) 0.2149(2) 0.50882(17) 0.0455(7) Uani 1 1 d . . . . .
O00L O -0.2105(2) 0.11548(18) 0.12847(15) 0.0362(6) Uani 1 1 d . . . . .
O00M O -0.1433(2) 0.41969(17) 0.78856(17) 0.0386(6) Uani 1 1 d . . . . .
O00N O -0.3183(3) 0.4850(2) 0.71827(19) 0.0466(7) Uani 1 1 d . . . . .
C00O C -0.0642(3) 0.3232(3) 0.0851(2) 0.0337(8) Uani 1 1 d . . . . .
C00P C -0.0548(4) 0.6058(3) 0.5053(2) 0.0350(8) Uani 1 1 d . . . . .
O00Q O 0.1742(3) 0.75989(18) 0.94632(16) 0.0370(6) Uani 1 1 d . . . . .
C00R C -0.0246(4) 0.4833(3) 0.2789(2) 0.0333(8) Uani 1 1 d . . . . .
H00A H -0.1182 0.4595 0.2793 0.040 Uiso 1 1 calc R U . . .
H00B H -0.0024 0.5506 0.2772 0.040 Uiso 1 1 calc R U . . .
C00S C -0.0273(3) 0.5342(2) 0.6268(2) 0.0316(8) Uani 1 1 d . . . . .
C00T C -0.1658(3) 0.1402(2) 0.2133(2) 0.0305(7) Uani 1 1 d . . . . .
C00U C 0.1102(3) 0.6471(2) 0.8262(2) 0.0307(8) Uani 1 1 d . . . . .
O00V O 0.3853(3) 0.5759(3) 0.76696(19) 0.0590(8) Uani 1 1 d . . . . .
H00V H 0.4577 0.5920 0.7536 0.089 Uiso 1 1 calc R U . . .
C00W C -0.0825(4) 0.5381(3) 0.9007(2) 0.0390(9) Uani 1 1 d . . . . .
C00X C -0.1640(3) 0.2258(2) 0.2481(2) 0.0289(7) Uani 1 1 d . . . . .
C00Y C -0.0236(5) 0.7532(3) 0.2923(3) 0.0517(11) Uani 1 1 d . . . . .
H00Y H -0.0896 0.6970 0.2929 0.062 Uiso 1 1 calc R U . . .
C00Z C -0.0040(3) 0.4400(2) 0.2004(2) 0.0309(8) Uani 1 1 d . . . . .
C010 C -0.1190(3) 0.1708(3) 0.3769(2) 0.0317(8) Uani 1 1 d . . . . .
C011 C -0.1839(4) 0.5508(3) 0.4764(2) 0.0384(8) Uani 1 1 d . . . . .
C012 C 0.1606(3) 0.7599(2) 0.6519(2) 0.0285(7) Uani 1 1 d . . . . .
C013 C 0.2201(3) 0.7075(2) 0.7927(2) 0.0308(7) Uani 1 1 d . . . . .
H01D H 0.2545 0.6670 0.7614 0.037 Uiso 1 1 calc R U . . .
H01E H 0.2909 0.7424 0.8394 0.037 Uiso 1 1 calc R U . . .
O014 O -0.3890(3) 0.4154(3) 0.22682(19) 0.0579(8) Uani 1 1 d . . . . .
H014 H -0.4462 0.3901 0.2522 0.087 Uiso 1 1 calc R U . . .
C015 C -0.3708(2) 0.29957(16) 0.7140(2) 0.0435(9) Uani 1 1 d G U . . .
C02N C -0.5030(3) 0.2871(2) 0.6904(3) 0.0800(18) Uani 1 1 d G U . . .
H02Q H -0.5319 0.3380 0.6778 0.096 Uiso 1 1 calc R U . . .
C03J C -0.5927(2) 0.2001(2) 0.6852(3) 0.094(2) Uani 1 1 d G U . . .
H03J H -0.6831 0.1916 0.6692 0.113 Uiso 1 1 calc R U . . .
C03D C -0.5503(3) 0.12562(18) 0.7036(3) 0.0717(16) Uani 1 1 d G U . . .
H03H H -0.6117 0.0662 0.7001 0.086 Uiso 1 1 calc R U . . .
C03Y C -0.4182(3) 0.1381(2) 0.7272(4) 0.140(4) Uani 1 1 d G U . . .
H03Y H -0.3892 0.0871 0.7398 0.168 Uiso 1 1 calc R U . . .
C03T C -0.3284(2) 0.2251(2) 0.7324(4) 0.117(3) Uani 1 1 d G U . . .
H03T H -0.2380 0.2336 0.7484 0.140 Uiso 1 1 calc R U . . .
C016 C -0.1538(4) 0.4754(3) 0.5953(2) 0.0346(8) Uani 1 1 d . . . . .
C017 C -0.1145(3) 0.0875(3) 0.3418(2) 0.0332(8) Uani 1 1 d . . . . .
C018 C 0.1595(3) 0.6714(3) 0.6052(2) 0.0321(8) Uani 1 1 d . . . . .
H01F H 0.1954 0.6860 0.5561 0.039 Uiso 1 1 calc R U . . .
H01G H 0.2164 0.6433 0.6401 0.039 Uiso 1 1 calc R U . . .
C019 C 0.5015(4) 0.6330(3) 0.9080(3) 0.0422(9) Uani 1 1 d . . . . .
C01A C -0.0634(3) 0.5097(3) 0.8260(2) 0.0337(8) Uani 1 1 d . . . . .
C01B C 0.1563(3) 0.9286(2) 0.7298(2) 0.0325(8) Uani 1 1 d . . . . .
C01C C 0.0002(3) 0.3996(3) 0.4073(2) 0.0314(7) Uani 1 1 d . . . . .
C01D C -0.0260(4) 0.1968(3) 0.6202(2) 0.0422(9) Uani 1 1 d . . . . .
C01E C 0.3930(4) 0.5875(3) 0.4892(3) 0.0498(10) Uani 1 1 d . . . . .
H01A H 0.4474 0.5718 0.4544 0.075 Uiso 1 1 calc R U . . .
H01B H 0.4292 0.5839 0.5464 0.075 Uiso 1 1 calc R U . . .
H01C H 0.3906 0.6502 0.4833 0.075 Uiso 1 1 calc R U . . .
C01F C -0.4818(5) 0.0950(3) 0.4190(3) 0.0579(11) Uani 1 1 d . . . . .
H01U H -0.4398 0.0513 0.4355 0.069 Uiso 1 1 calc R U . . .
C01G C -0.2337(4) 0.4818(3) 0.5239(2) 0.0395(9) Uani 1 1 d . . . . .
C01H C 0.2571(4) 0.5206(3) 0.4639(2) 0.0375(8) Uani 1 1 d . . . . .
C01I C 0.1021(5) 0.9826(3) 0.5908(3) 0.0497(11) Uani 1 1 d . . . . .
H01H H 0.0105 0.9782 0.5852 0.075 Uiso 1 1 calc R U . . .
H01I H 0.1191 0.9698 0.5367 0.075 Uiso 1 1 calc R U . . .
H01J H 0.1570 1.0448 0.6156 0.075 Uiso 1 1 calc R U . . .
C01J C 0.4681(5) 0.6765(3) 0.9708(3) 0.0524(10) Uani 1 1 d . . . . .
H01T H 0.3805 0.6582 0.9769 0.063 Uiso 1 1 calc R U . . .
C01K C 0.0926(4) 0.4886(3) 0.1623(2) 0.0345(8) Uani 1 1 d . . . . .
C01L C 0.1507(4) 1.0143(3) 0.7763(3) 0.0462(10) Uani 1 1 d . . . . .
H01K H 0.1739 1.0662 0.7449 0.069 Uiso 1 1 calc R U . . .
H01L H 0.2121 1.0280 0.8293 0.069 Uiso 1 1 calc R U . . .
H01M H 0.0625 1.0044 0.7851 0.069 Uiso 1 1 calc R U . . .
C01M C 0.0241(3) 0.6024(2) 0.5792(2) 0.0312(7) Uani 1 1 d . . . . .
C01N C -0.0021(4) 0.6236(3) 0.9419(2) 0.0379(9) Uani 1 1 d . . . . .
C01O C -0.1368(4) 0.0720(3) 0.2571(3) 0.0356(8) Uani 1 1 d . . . . .
C01P C 0.1324(4) 0.9134(3) 0.6445(2) 0.0345(8) Uani 1 1 d . . . . .
C01Q C 0.1857(3) 0.7761(2) 0.7377(2) 0.0295(7) Uani 1 1 d . . . . .
C01R C -0.2629(4) 0.5651(4) 0.3984(3) 0.0546(12) Uani 1 1 d . . . . .
H01N H -0.2102 0.5749 0.3569 0.082 Uiso 1 1 calc R U . . .
H01O H -0.2906 0.6192 0.4082 0.082 Uiso 1 1 calc R U . . .
H01P H -0.3396 0.5106 0.3792 0.082 Uiso 1 1 calc R U . . .
C01S C -0.0092(5) 0.6585(3) 1.0258(3) 0.0497(10) Uani 1 1 d . . . . .
H01Q H 0.0598 0.6483 1.0663 0.075 Uiso 1 1 calc R U . . .
H01R H -0.0940 0.6255 1.0368 0.075 Uiso 1 1 calc R U . . .
H01S H 0.0018 0.7245 1.0290 0.075 Uiso 1 1 calc R U . . .
C01T C 0.0518(3) 0.4678(2) 0.3596(2) 0.0311(7) Uani 1 1 d . . . . .
C01U C -0.2470(14) 0.0699(8) -0.0258(7) 0.039(3) Uani 0.50(3) 1 d DG . P A 1
C03K C -0.211(2) 0.0043(7) -0.0682(6) 0.049(3) Uani 0.50(3) 1 d G . P A 1
H03K H -0.1248 0.0017 -0.0539 0.059 Uiso 0.50(3) 1 calc R U P A 1
C036 C -0.301(3) -0.0576(5) -0.1316(5) 0.060(5) Uani 0.50(3) 1 d G . P A 1
H036 H -0.2762 -0.1025 -0.1605 0.072 Uiso 0.50(3) 1 calc R U P A 1
C038 C -0.427(2) -0.0539(10) -0.1525(5) 0.072(6) Uani 0.50(3) 1 d G . P A 1
H038 H -0.4883 -0.0962 -0.1958 0.086 Uiso 0.50(3) 1 calc R U P A 1
C02M C -0.4630(14) 0.0118(14) -0.1101(7) 0.084(6) Uani 0.50(3) 1 d G . P A 1
H02M H -0.5491 0.0143 -0.1244 0.101 Uiso 0.50(3) 1 calc R U P A 1
C037 C -0.3730(12) 0.0737(13) -0.0467(8) 0.069(4) Uani 0.50(3) 1 d G . P A 1
H037 H -0.3977 0.1185 -0.0177 0.082 Uiso 0.50(3) 1 calc R U P A 1
C01V C -0.6034(3) 0.2245(2) 0.3727(2) 0.0340(7) Uani 1 1 d . . . . .
C01W C -0.1253(5) 0.1155(4) 0.6227(3) 0.0606(13) Uani 1 1 d . . . . .
H01W H -0.1793 0.0802 0.5733 0.073 Uiso 1 1 calc R U . . .
C01X C 0.0310(4) 0.3735(3) 0.0469(2) 0.0360(8) Uani 1 1 d . . . . .
C01Y C 0.0304(3) 0.5601(3) 0.7863(2) 0.0316(8) Uani 1 1 d . . . . .
C01Z C -0.1392(3) 0.2414(2) 0.3337(2) 0.0308(7) Uani 1 1 d . . . . .
O020 O -0.5881(3) 0.3618(2) 0.3121(2) 0.0529(7) Uani 1 1 d . . . . .
H020 H -0.6191 0.4051 0.3044 0.079 Uiso 1 1 calc R U . . .
C021 C -0.1451(6) 0.0864(5) 0.6972(4) 0.0750(17) Uani 1 1 d . . . . .
H021 H -0.2115 0.0308 0.6988 0.090 Uiso 1 1 calc R U . . .
C022 C -0.1370(3) 0.3309(2) 0.3804(2) 0.0320(8) Uani 1 1 d . . . . .
H02A H -0.1739 0.3167 0.4293 0.038 Uiso 1 1 calc R U . . .
H02B H -0.1927 0.3596 0.3452 0.038 Uiso 1 1 calc R U . . .
C023 C 0.1399(3) 0.8313(3) 0.6092(2) 0.0311(7) Uani 1 1 d . . . . .
C024 C 0.1844(3) 0.8602(3) 0.7726(2) 0.0306(7) Uani 1 1 d . . . . .
C025 C -0.4570(4) 0.1392(3) 0.3532(3) 0.0438(9) Uani 1 1 d . . . . .
H025 H -0.3994 0.1250 0.3227 0.053 Uiso 1 1 calc R U . . .
O026 O 0.0126(3) 0.8486(2) 0.9043(2) 0.0547(8) Uani 1 1 d . . . . .
C027 C -0.6857(7) 0.2448(5) 0.0078(7) 0.114(3) Uani 1 1 d . . . . .
H027 H -0.7746 0.2086 -0.0016 0.137 Uiso 1 1 calc R U . . .
C028 C 0.1771(4) 0.5267(3) 0.3917(2) 0.0351(8) Uani 1 1 d . . . . .
C029 C -0.5160(4) 0.2052(3) 0.3303(2) 0.0382(8) Uani 1 1 d . . . . .
H029 H -0.4961 0.2372 0.2854 0.046 Uiso 1 1 calc R U . . .
C02A C -0.1882(4) 0.4785(3) 0.9382(3) 0.0478(10) Uani 1 1 d . . . . .
H02R H -0.2127 0.4143 0.9135 0.072 Uiso 1 1 calc R U . . .
H02S H -0.2642 0.4998 0.9280 0.072 Uiso 1 1 calc R U . . .
H02T H -0.1558 0.4827 0.9972 0.072 Uiso 1 1 calc R U . . .
C02C C -0.0854(3) 0.3526(2) 0.1597(2) 0.0318(8) Uani 1 1 d . . . . .
C02D C -0.0013(7) 0.7830(5) 0.2184(3) 0.0717(16) Uani 1 1 d . . . . .
H02U H -0.0522 0.7473 0.1684 0.086 Uiso 1 1 calc R U . . .
C02E C 0.5244(4) 0.7971(3) 0.6549(3) 0.0527(11) Uani 1 1 d . . . . .
H02Z H 0.4855 0.7752 0.6988 0.063 Uiso 1 1 calc R U . . .
C02F C -0.1985(3) 0.2931(3) 0.1923(2) 0.0329(8) Uani 1 1 d . . . . .
H02C H -0.2333 0.3341 0.2228 0.039 Uiso 1 1 calc R U . . .
H02D H -0.2685 0.2579 0.1453 0.039 Uiso 1 1 calc R U . . .
C02G C 0.2055(4) 0.4526(3) 0.5109(2) 0.0384(8) Uani 1 1 d . . . . .
C02H C -0.5683(6) 0.1139(4) 0.4618(4) 0.0716(14) Uani 1 1 d . . . . .
H16 H -0.5864 0.0825 0.5073 0.086 Uiso 1 1 calc R U . . .
C02I C 0.0511(4) 0.8060(3) 0.3653(2) 0.0426(10) Uani 1 1 d . . . . .
C02J C 0.5775(3) 0.87283(16) 0.2818(3) 0.0643(14) Uani 1 1 d G . . . .
H02J H 0.6389 0.9322 0.2847 0.077 Uiso 1 1 calc R U . . .
C02W C 0.4458(3) 0.86264(16) 0.2703(3) 0.093(2) Uani 1 1 d G . . . .
H02W H 0.4172 0.9150 0.2655 0.111 Uiso 1 1 calc R U . . .
C02P C 0.3561(2) 0.77583(19) 0.2660(3) 0.091(2) Uani 1 1 d G . . . .
H02P H 0.2661 0.7689 0.2582 0.109 Uiso 1 1 calc R U . . .
C030 C 0.3980(2) 0.69920(15) 0.2731(2) 0.0377(8) Uani 1 1 d G . . . .
C03M C 0.5296(3) 0.70938(18) 0.2846(3) 0.0809(18) Uani 1 1 d G . . . .
H03M H 0.5583 0.6570 0.2894 0.097 Uiso 1 1 calc R U . . .
C03A C 0.6194(2) 0.7962(2) 0.2889(3) 0.105(3) Uani 1 1 d G . . . .
H03A H 0.7094 0.8032 0.2967 0.126 Uiso 1 1 calc R U . . .
C02L C -0.6708(3) 0.2943(2) 0.3483(2) 0.0395(7) Uani 1 1 d . . . . .
H17 H -0.6830 0.3251 0.3992 0.047 Uiso 1 1 calc R U . . .
C02O C 0.2204(4) 0.5173(3) 0.0513(3) 0.0456(10) Uani 1 1 d . . . . .
H02E H 0.2758 0.5693 0.0921 0.068 Uiso 1 1 calc R U . . .
H02F H 0.1822 0.5405 0.0031 0.068 Uiso 1 1 calc R U . . .
H02G H 0.2728 0.4804 0.0354 0.068 Uiso 1 1 calc R U . . .
C02Q C 0.0781(4) 0.3966(3) 0.4819(2) 0.0342(8) Uani 1 1 d . . . . .
C02R C 0.0491(4) 0.5174(3) 0.7064(2) 0.0335(8) Uani 1 1 d . . . . .
H02V H 0.1426 0.5407 0.7056 0.040 Uiso 1 1 calc R U . . .
H02X H 0.0262 0.4500 0.7073 0.040 Uiso 1 1 calc R U . . .
C02S C 0.0404(4) 0.3365(3) -0.0370(3) 0.0472(10) Uani 1 1 d . . . . .
H02H H 0.0491 0.3854 -0.0724 0.071 Uiso 1 1 calc R U . . .
H02I H -0.0383 0.2849 -0.0610 0.071 Uiso 1 1 calc R U . . .
H02K H 0.1164 0.3152 -0.0319 0.071 Uiso 1 1 calc R U . . .
C02T C -0.1331(5) -0.0141(3) 0.2107(3) 0.0464(10) Uani 1 1 d . . . . .
H02L H -0.0738 0.0026 0.1734 0.070 Uiso 1 1 calc R U . . .
H02N H -0.2205 -0.0487 0.1793 0.070 Uiso 1 1 calc R U . . .
H02O H -0.1025 -0.0522 0.2493 0.070 Uiso 1 1 calc R U . . .
C02U C 0.1139(4) 0.4585(3) 0.0872(2) 0.0354(8) Uani 1 1 d . . . . .
C02V C 0.0907(4) 0.6747(3) 0.9025(2) 0.0345(8) Uani 1 1 d . . . . .
C02X C 0.4297(5) 0.4640(4) 0.8543(4) 0.0813(16) Uani 1 1 d . . . . .
H02 H 0.5157 0.4706 0.8429 0.122 Uiso 1 1 calc R U . . .
H H 0.3635 0.4162 0.8141 0.122 Uiso 1 1 calc R U . . .
HA H 0.4279 0.4466 0.9093 0.122 Uiso 1 1 calc R U . . .
C02Y C 0.0949(6) 0.8646(4) 0.2176(4) 0.0715(17) Uani 1 1 d . . . . .
H02Y H 0.1113 0.8840 0.1670 0.086 Uiso 1 1 calc R U . . .
C02Z C 0.6878(6) 0.7762(4) 1.0152(4) 0.0751(15) Uani 1 1 d . . . . .
H1 H 0.7510 0.8253 1.0520 0.090 Uiso 1 1 calc R U . . .
C031 C 0.2846(4) 0.4383(3) 0.5896(3) 0.0497(11) Uani 1 1 d . . . . .
H03B H 0.2575 0.3727 0.5962 0.075 Uiso 1 1 calc R U . . .
H03C H 0.2706 0.4738 0.6357 0.075 Uiso 1 1 calc R U . . .
H03D H 0.3770 0.4591 0.5879 0.075 Uiso 1 1 calc R U . . .
C032 C -0.0851(4) 0.0178(3) 0.3961(3) 0.0458(10) Uani 1 1 d . . . . .
H03E H -0.0793 -0.0347 0.3623 0.069 Uiso 1 1 calc R U . . .
H03F H -0.1547 -0.0036 0.4258 0.069 Uiso 1 1 calc R U . . .
H03G H -0.0023 0.0467 0.4352 0.069 Uiso 1 1 calc R U . . .
C033 C -0.0674(7) 0.1387(5) 0.7689(3) 0.0770(18) Uani 1 1 d . . . . .
H033 H -0.0819 0.1194 0.8200 0.092 Uiso 1 1 calc R U . . .
C034 C 0.6331(4) 0.7766(3) 0.6435(2) 0.0410(8) Uani 1 1 d . . . . .
C035 C 0.4022(4) 0.5549(3) 0.8490(2) 0.0502(8) Uani 1 1 d . . . . .
H035 H 0.3171 0.5464 0.8653 0.060 Uiso 1 1 calc R U . . .
C039 C 0.6312(4) 0.6622(4) 0.8997(3) 0.0529(11) Uani 1 1 d . . . . .
H039 H 0.6566 0.6321 0.8575 0.064 Uiso 1 1 calc R U . . .
C03B C 0.5621(6) 0.7473(4) 1.0253(3) 0.0732(15) Uani 1 1 d . . . . .
H3 H 0.5391 0.7756 1.0697 0.088 Uiso 1 1 calc R U . . .
C03C C -0.3699(4) 0.4152(4) 0.4978(3) 0.0562(12) Uani 1 1 d . . . . .
H03L H -0.4321 0.4463 0.5083 0.084 Uiso 1 1 calc R U . . .
H03N H -0.3782 0.3626 0.5290 0.084 Uiso 1 1 calc R U . . .
H03O H -0.3879 0.3934 0.4393 0.084 Uiso 1 1 calc R U . . .
C03E C 0.6867(5) 0.8087(4) 0.5804(3) 0.0669(13) Uani 1 1 d . . . . .
H03Q H 0.7635 0.7967 0.5726 0.080 Uiso 1 1 calc R U . . .
C03F C -0.6345(5) 0.3175(4) 0.0714(4) 0.0750(17) Uani 1 1 d . . . . .
H5 H -0.6886 0.3311 0.1049 0.090 Uiso 1 1 calc R U . . .
C03G C 0.6880(4) 0.7182(2) 0.7010(2) 0.0515(9) Uani 1 1 d . . . . .
H03R H 0.6968 0.7459 0.7582 0.062 Uiso 1 1 calc R U . . .
C03H C 0.1451(5) 0.8878(4) 0.3641(3) 0.0544(11) Uani 1 1 d . . . . .
H03P H 0.1954 0.9240 0.4141 0.065 Uiso 1 1 calc R U . . .
C03I C 0.0289(7) 0.2171(4) 0.7672(3) 0.0709(16) Uani 1 1 d . . . . .
H03I H 0.0813 0.2522 0.8171 0.085 Uiso 1 1 calc R U . . .
C03N C -0.4484(4) 0.4466(3) 0.1546(2) 0.0546(9) Uani 1 1 d . . . . .
H11 H -0.5206 0.4678 0.1677 0.066 Uiso 1 1 calc R U . . .
C03O C -0.5046(4) 0.3696(3) 0.0854(3) 0.0445(9) Uani 1 1 d . . . . .
C03P C -0.6075(9) 0.2252(4) -0.0414(5) 0.108(3) Uani 1 1 d . . . . .
H15 H -0.6436 0.1766 -0.0854 0.130 Uiso 1 1 calc R U . . .
C03Q C -0.6285(4) 0.1777(3) 0.4393(3) 0.0556(10) Uani 1 1 d . . . . .
H18 H -0.6877 0.1901 0.4694 0.067 Uiso 1 1 calc R U . . .
C03S C 0.8179(5) 0.7135(4) 0.6928(5) 0.096(2) Uani 1 1 d . . . . .
H03S H 0.8469 0.6762 0.7329 0.144 Uiso 1 1 calc R U . . .
H03V H 0.8805 0.7758 0.7026 0.144 Uiso 1 1 calc R U . . .
H03W H 0.8120 0.6853 0.6375 0.144 Uiso 1 1 calc R U . . .
C03U C 0.1670(6) 0.9180(4) 0.2897(4) 0.0698(16) Uani 1 1 d . . . . .
H03U H 0.2313 0.9750 0.2888 0.084 Uiso 1 1 calc R U . . .
C03V C 0.4707(4) 0.8484(3) 0.6042(4) 0.0760(18) Uani 1 1 d . . . . .
H03X H 0.3966 0.8632 0.6139 0.091 Uiso 1 1 calc R U . . .
C03W C -0.8030(4) 0.2503(4) 0.2926(4) 0.0711(14) Uani 1 1 d . . . . .
H19 H -0.7926 0.2265 0.2396 0.107 Uiso 1 1 calc R U . . .
HB H -0.8479 0.2964 0.2849 0.107 Uiso 1 1 calc R U . . .
HC H -0.8540 0.1996 0.3173 0.107 Uiso 1 1 calc R U . . .
C03X C 0.6317(7) 0.8587(5) 0.5270(4) 0.101(2) Uani 1 1 d . . . . .
H03 H 0.6692 0.8789 0.4822 0.121 Uiso 1 1 calc R U . . .
C03Z C 0.0524(6) 0.2469(4) 0.6937(3) 0.0584(12) Uani 1 1 d . . . . .
H03Z H 0.1217 0.3013 0.6933 0.070 Uiso 1 1 calc R U . . .
C041 C -0.3443(7) 0.5292(4) 0.1371(3) 0.0825(16) Uani 1 1 d . . . . .
H04A H -0.3252 0.5809 0.1800 0.124 Uiso 1 1 calc R U . . .
H04B H -0.3756 0.5470 0.0840 0.124 Uiso 1 1 calc R U . . .
H04C H -0.2652 0.5130 0.1360 0.124 Uiso 1 1 calc R U . . .
C042 C -0.4289(5) 0.3465(3) 0.0366(3) 0.0524(10) Uani 1 1 d . . . . .
H042 H -0.3391 0.3808 0.0473 0.063 Uiso 1 1 calc R U . . .
C1 C -0.4776(7) 0.2757(4) -0.0273(3) 0.0804(16) Uani 1 1 d . . . . .
H1A H -0.4231 0.2621 -0.0606 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5240(6) 0.8787(4) 0.5390(5) 0.097(2) Uani 1 1 d . . . . .
H2 H 0.4860 0.9132 0.5028 0.116 Uiso 1 1 calc R U . . .
C3 C 0.7224(5) 0.7350(4) 0.9530(3) 0.0683(14) Uani 1 1 d . . . . .
H3A H 0.8093 0.7561 0.9460 0.082 Uiso 1 1 calc R U . . .
C5 C -0.2167(11) 0.0639(8) -0.0244(7) 0.041(3) Uani 0.50(3) 1 d DG . P A 2
C9 C -0.1578(15) 0.0092(7) -0.0618(7) 0.042(3) Uani 0.50(3) 1 d G . P A 2
H9 H -0.0679 0.0178 -0.0429 0.051 Uiso 0.50(3) 1 calc R U P A 2
C0 C -0.230(2) -0.0582(6) -0.1267(6) 0.058(3) Uani 0.50(3) 1 d G . P A 2
H0 H -0.1902 -0.0956 -0.1523 0.070 Uiso 0.50(3) 1 calc R U P A 2
C8 C -0.362(2) -0.0708(6) -0.1543(5) 0.068(4) Uani 0.50(3) 1 d G . P A 2
H8 H -0.4116 -0.1168 -0.1987 0.082 Uiso 0.50(3) 1 calc R U P A 2
C6 C -0.4209(15) -0.0160(9) -0.1169(8) 0.073(4) Uani 0.50(3) 1 d G . P A 2
H6 H -0.5108 -0.0246 -0.1357 0.087 Uiso 0.50(3) 1 calc R U P A 2
C7 C -0.3483(12) 0.0513(9) -0.0519(8) 0.064(4) Uani 0.50(3) 1 d G . P A 2
H7 H -0.3886 0.0887 -0.0264 0.077 Uiso 0.50(3) 1 calc R U P A 2
C14 C 0.4054(6) 1.0663(3) 1.1386(2) 0.131(4) Uani 1 1 d G U . . .
H14 H 0.4592 1.1121 1.1821 0.157 Uiso 1 1 calc R U . . .
C4 C 0.4557(4) 1.0044(4) 1.1029(3) 0.115(3) Uani 1 1 d G U . . .
H4 H 0.5438 1.0079 1.1221 0.138 Uiso 1 1 calc R U . . .
C10 C 0.3770(3) 0.9373(3) 1.0393(2) 0.0757(16) Uani 1 1 d G U . . .
H10 H 0.4113 0.8950 1.0150 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2481(3) 0.9321(2) 1.01130(17) 0.0493(10) Uani 1 1 d G U . . .
C12 C 0.1979(4) 0.9940(3) 1.0469(2) 0.0770(18) Uani 1 1 d G U . . .
H12 H 0.1098 0.9905 1.0278 0.092 Uiso 1 1 calc R U . . .
C13 C 0.2765(6) 1.0611(3) 1.1106(2) 0.118(3) Uani 1 1 d G U . . .
H13 H 0.2422 1.1034 1.1349 0.142 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 O007 1.580(3) . ?
P001 O00Q 1.591(3) . ?
P001 O026 1.461(3) . ?
P001 C11 1.764(3) . ?
P002 O00H 1.582(3) . ?
P002 O00M 1.592(3) . ?
P002 O00N 1.465(3) . ?
P002 C015 1.763(2) . ?
P003 O00E 1.588(3) . ?
P003 O00I 1.591(3) . ?
P003 O00K 1.457(3) . ?
P003 C01D 1.777(4) . ?
P004 O00B 1.582(3) . ?
P004 O00C 1.582(3) . ?
P004 O00J 1.458(3) . ?
P004 C02I 1.790(4) . ?
P005 O00A 1.584(3) . ?
P005 O00D 1.581(3) . ?
P005 O00G 1.458(3) . ?
P005 C030 1.765(2) . ?
P006 O008 1.593(3) . ?
P006 O009 1.450(3) . ?
P006 O00L 1.591(3) . ?
P006 C01U 1.810(6) . ?
P006 C5 1.739(6) . ?
O007 C024 1.410(4) . ?
O008 C00O 1.407(5) . ?
O00A C01K 1.405(5) . ?
O00B C023 1.417(4) . ?
O00C C00P 1.420(5) . ?
O00D C028 1.413(5) . ?
O00E C010 1.409(4) . ?
O00F H00F 0.8400 . ?
O00F C03G 1.439(5) . ?
O00H C016 1.410(4) . ?
O00I C02Q 1.418(4) . ?
O00L C00T 1.404(4) . ?
O00M C01A 1.426(5) . ?
C00O C01X 1.393(5) . ?
C00O C02C 1.388(5) . ?
C00P C011 1.397(5) . ?
C00P C01M 1.390(5) . ?
O00Q C02V 1.414(5) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C00Z 1.522(5) . ?
C00R C01T 1.528(5) . ?
C00S C016 1.398(5) . ?
C00S C01M 1.406(5) . ?
C00S C02R 1.522(5) . ?
C00T C00X 1.394(5) . ?
C00T C01O 1.397(5) . ?
C00U C013 1.515(5) . ?
C00U C01Y 1.403(5) . ?
C00U C02V 1.396(5) . ?
O00V H00V 0.8400 . ?
O00V C035 1.426(5) . ?
C00W C01A 1.374(6) . ?
C00W C01N 1.394(6) . ?
C00W C02A 1.517(5) . ?
C00X C01Z 1.402(5) . ?
C00X C02F 1.522(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C02D 1.387(7) . ?
C00Y C02I 1.391(6) . ?
C00Z C01K 1.394(5) . ?
C00Z C02C 1.416(5) . ?
C010 C017 1.391(5) . ?
C010 C01Z 1.390(5) . ?
C011 C01G 1.407(6) . ?
C011 C01R 1.500(6) . ?
C012 C018 1.519(5) . ?
C012 C01Q 1.407(5) . ?
C012 C023 1.398(5) . ?
C013 H01D 0.9900 . ?
C013 H01E 0.9900 . ?
C013 C01Q 1.529(5) . ?
O014 H014 0.8400 . ?
O014 C03N 1.448(5) . ?
C015 C02N 1.3900 . ?
C015 C03T 1.3900 . ?
C02N H02Q 0.9500 . ?
C02N C03J 1.3900 . ?
C03J H03J 0.9500 . ?
C03J C03D 1.3900 . ?
C03D H03H 0.9500 . ?
C03D C03Y 1.3900 . ?
C03Y H03Y 0.9500 . ?
C03Y C03T 1.3900 . ?
C03T H03T 0.9500 . ?
C016 C01G 1.377(6) . ?
C017 C01O 1.390(6) . ?
C017 C032 1.516(5) . ?
C018 H01F 0.9900 . ?
C018 H01G 0.9900 . ?
C018 C01M 1.515(5) . ?
C019 C01J 1.376(6) . ?
C019 C035 1.509(6) . ?
C019 C039 1.403(6) . ?
C01A C01Y 1.400(5) . ?
C01B C01L 1.508(5) . ?
C01B C01P 1.398(5) . ?
C01B C024 1.387(5) . ?
C01C C01T 1.408(5) . ?
C01C C022 1.530(5) . ?
C01C C02Q 1.392(5) . ?
C01D C01W 1.403(7) . ?
C01D C03Z 1.394(7) . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01E C01H 1.507(6) . ?
C01F H01U 0.9500 . ?
C01F C025 1.362(6) . ?
C01F C02H 1.381(6) . ?
C01G C03C 1.508(6) . ?
C01H C028 1.387(6) . ?
C01H C02G 1.396(6) . ?
C01I H01H 0.9800 . ?
C01I H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01I C01P 1.507(5) . ?
C01J H01T 0.9500 . ?
C01J C03B 1.392(8) . ?
C01K C02U 1.399(6) . ?
C01L H01K 0.9800 . ?
C01L H01L 0.9800 . ?
C01L H01M 0.9800 . ?
C01N C01S 1.498(6) . ?
C01N C02V 1.394(5) . ?
C01O C02T 1.503(6) . ?
C01P C023 1.389(5) . ?
C01Q C024 1.387(5) . ?
C01R H01N 0.9800 . ?
C01R H01O 0.9800 . ?
C01R H01P 0.9800 . ?
C01S H01Q 0.9800 . ?
C01S H01R 0.9800 . ?
C01S H01S 0.9800 . ?
C01T C028 1.391(5) . ?
C01U C03K 1.3900 . ?
C01U C037 1.3900 . ?
C03K H03K 0.9500 . ?
C03K C036 1.3900 . ?
C036 H036 0.9500 . ?
C036 C038 1.3900 . ?
C038 H038 0.9500 . ?
C038 C02M 1.3900 . ?
C02M H02M 0.9500 . ?
C02M C037 1.3900 . ?
C037 H037 0.9500 . ?
C01V C029 1.387(5) . ?
C01V C02L 1.511(5) . ?
C01V C03Q 1.394(6) . ?
C01W H01W 0.9500 . ?
C01W C021 1.387(7) . ?
C01X C02S 1.518(6) . ?
C01X C02U 1.392(6) . ?
C01Y C02R 1.530(5) . ?
C01Z C022 1.528(5) . ?
O020 H020 0.8400 . ?
O020 C02L 1.415(4) . ?
C021 H021 0.9500 . ?
C021 C033 1.381(9) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C025 H025 0.9500 . ?
C025 C029 1.396(6) . ?
C027 H027 0.9500 . ?
C027 C03F 1.395(11) . ?
C027 C03P 1.381(12) . ?
C029 H029 0.9500 . ?
C02A H02R 0.9800 . ?
C02A H02S 0.9800 . ?
C02A H02T 0.9800 . ?
C02C C02F 1.526(5) . ?
C02D H02U 0.9500 . ?
C02D C02Y 1.381(9) . ?
C02E H02Z 0.9500 . ?
C02E C034 1.371(6) . ?
C02E C03V 1.369(7) . ?
C02F H02C 0.9900 . ?
C02F H02D 0.9900 . ?
C02G C02Q 1.388(6) . ?
C02G C031 1.509(6) . ?
C02H H16 0.9500 . ?
C02H C03Q 1.373(6) . ?
C02I C03H 1.373(7) . ?
C02J H02J 0.9500 . ?
C02J C02W 1.3900 . ?
C02J C03A 1.3900 . ?
C02W H02W 0.9500 . ?
C02W C02P 1.3900 . ?
C02P H02P 0.9500 . ?
C02P C030 1.3900 . ?
C030 C03M 1.3900 . ?
C03M H03M 0.9500 . ?
C03M C03A 1.3900 . ?
C03A H03A 0.9500 . ?
C02L H17 1.0000 . ?
C02L C03W 1.510(5) . ?
C02O H02E 0.9800 . ?
C02O H02F 0.9800 . ?
C02O H02G 0.9800 . ?
C02O C02U 1.504(5) . ?
C02R H02V 0.9900 . ?
C02R H02X 0.9900 . ?
C02S H02H 0.9800 . ?
C02S H02I 0.9800 . ?
C02S H02K 0.9800 . ?
C02T H02L 0.9800 . ?
C02T H02N 0.9800 . ?
C02T H02O 0.9800 . ?
C02X H02 0.9800 . ?
C02X H 0.9800 . ?
C02X HA 0.9800 . ?
C02X C035 1.517(6) . ?
C02Y H02Y 0.9500 . ?
C02Y C03U 1.375(9) . ?
C02Z H1 0.9500 . ?
C02Z C03B 1.371(8) . ?
C02Z C3 1.357(9) . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C033 H033 0.9500 . ?
C033 C03I 1.352(9) . ?
C034 C03E 1.357(6) . ?
C034 C03G 1.522(5) . ?
C035 H035 1.0000 . ?
C039 H039 0.9500 . ?
C039 C3 1.387(7) . ?
C03B H3 0.9500 . ?
C03C H03L 0.9800 . ?
C03C H03N 0.9800 . ?
C03C H03O 0.9800 . ?
C03E H03Q 0.9500 . ?
C03E C03X 1.386(8) . ?
C03F H5 0.9500 . ?
C03F C03O 1.385(7) . ?
C03G H03R 1.0000 . ?
C03G C03S 1.490(7) . ?
C03H H03P 0.9500 . ?
C03H C03U 1.398(7) . ?
C03I H03I 0.9500 . ?
C03I C03Z 1.386(7) . ?
C03N H11 1.0000 . ?
C03N C03O 1.498(6) . ?
C03N C041 1.522(7) . ?
C03O C042 1.375(6) . ?
C03P H15 0.9500 . ?
C03P C1 1.378(10) . ?
C03Q H18 0.9500 . ?
C03S H03S 0.9800 . ?
C03S H03V 0.9800 . ?
C03S H03W 0.9800 . ?
C03U H03U 0.9500 . ?
C03V H03X 0.9500 . ?
C03V C2 1.379(9) . ?
C03W H19 0.9800 . ?
C03W HB 0.9800 . ?
C03W HC 0.9800 . ?
C03X H03 0.9500 . ?
C03X C2 1.359(10) . ?
C03Z H03Z 0.9500 . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C042 H042 0.9500 . ?
C042 C1 1.380(7) . ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C9 1.3900 . ?
C5 C7 1.3900 . ?
C9 H9 0.9500 . ?
C9 C0 1.3900 . ?
C0 H0 0.9500 . ?
C0 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C14 C4 1.3900 . ?
C14 C13 1.3900 . ?
C4 H4 0.9500 . ?
C4 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 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
O007 P001 O00Q 103.71(15) . . ?
O007 P001 C11 101.13(16) . . ?
O00Q P001 C11 102.32(15) . . ?
O026 P001 O007 115.39(17) . . ?
O026 P001 O00Q 115.05(17) . . ?
O026 P001 C11 117.17(19) . . ?
O00H P002 O00M 103.38(15) . . ?
O00H P002 C015 103.68(17) . . ?
O00M P002 C015 104.38(15) . . ?
O00N P002 O00H 115.29(17) . . ?
O00N P002 O00M 114.16(17) . . ?
O00N P002 C015 114.55(16) . . ?
O00E P003 O00I 105.22(15) . . ?
O00E P003 C01D 102.43(18) . . ?
O00I P003 C01D 102.23(17) . . ?
O00K P003 O00E 114.38(16) . . ?
O00K P003 O00I 114.60(17) . . ?
O00K P003 C01D 116.36(18) . . ?
O00B P004 O00C 104.79(15) . . ?
O00B P004 C02I 102.04(18) . . ?
O00C P004 C02I 103.05(17) . . ?
O00J P004 O00B 114.85(16) . . ?
O00J P004 O00C 114.67(17) . . ?
O00J P004 C02I 115.81(18) . . ?
O00A P005 C030 104.49(14) . . ?
O00D P005 O00A 103.33(14) . . ?
O00D P005 C030 103.19(15) . . ?
O00G P005 O00A 113.86(16) . . ?
O00G P005 O00D 114.62(15) . . ?
O00G P005 C030 115.87(15) . . ?
O008 P006 C01U 98.7(5) . . ?
O008 P006 C5 106.6(5) . . ?
O009 P006 O008 115.72(17) . . ?
O009 P006 O00L 115.15(17) . . ?
O009 P006 C01U 122.8(6) . . ?
O009 P006 C5 111.1(4) . . ?
O00L P006 O008 103.62(15) . . ?
O00L P006 C01U 97.5(5) . . ?
O00L P006 C5 103.6(5) . . ?
C024 O007 P001 126.6(2) . . ?
C00O O008 P006 120.1(2) . . ?
C01K O00A P005 119.4(2) . . ?
C023 O00B P004 122.4(2) . . ?
C00P O00C P004 122.5(2) . . ?
C028 O00D P005 121.0(2) . . ?
C010 O00E P003 122.4(2) . . ?
C03G O00F H00F 109.5 . . ?
C016 O00H P002 121.8(2) . . ?
C02Q O00I P003 121.2(2) . . ?
C00T O00L P006 126.7(2) . . ?
C01A O00M P002 118.5(2) . . ?
C01X C00O O008 115.8(3) . . ?
C02C C00O O008 119.2(3) . . ?
C02C C00O C01X 124.9(4) . . ?
C011 C00P O00C 115.8(3) . . ?
C01M C00P O00C 118.5(3) . . ?
C01M C00P C011 125.5(4) . . ?
C02V O00Q P001 120.4(2) . . ?
H00A C00R H00B 107.2 . . ?
C00Z C00R H00A 108.0 . . ?
C00Z C00R H00B 108.0 . . ?
C00Z C00R C01T 117.2(3) . . ?
C01T C00R H00A 108.0 . . ?
C01T C00R H00B 108.0 . . ?
C016 C00S C01M 116.8(3) . . ?
C016 C00S C02R 119.1(3) . . ?
C01M C00S C02R 124.0(3) . . ?
C00X C00T O00L 119.0(3) . . ?
C00X C00T C01O 125.0(3) . . ?
C01O C00T O00L 115.7(3) . . ?
C01Y C00U C013 122.7(3) . . ?
C02V C00U C013 119.9(3) . . ?
C02V C00U C01Y 117.2(3) . . ?
C035 O00V H00V 109.5 . . ?
C01A C00W C01N 118.4(4) . . ?
C01A C00W C02A 121.3(4) . . ?
C01N C00W C02A 120.3(4) . . ?
C00T C00X C01Z 116.9(3) . . ?
C00T C00X C02F 119.0(3) . . ?
C01Z C00X C02F 123.9(3) . . ?
C02D C00Y H00Y 120.1 . . ?
C02D C00Y C02I 119.7(5) . . ?
C02I C00Y H00Y 120.1 . . ?
C01K C00Z C00R 120.5(3) . . ?
C01K C00Z C02C 116.7(3) . . ?
C02C C00Z C00R 122.7(3) . . ?
C017 C010 O00E 116.1(3) . . ?
C01Z C010 O00E 118.7(3) . . ?
C01Z C010 C017 124.9(3) . . ?
C00P C011 C01G 116.4(4) . . ?
C00P C011 C01R 120.9(4) . . ?
C01G C011 C01R 122.7(4) . . ?
C01Q C012 C018 123.3(3) . . ?
C023 C012 C018 119.8(3) . . ?
C023 C012 C01Q 116.9(3) . . ?
C00U C013 H01D 108.3 . . ?
C00U C013 H01E 108.3 . . ?
C00U C013 C01Q 116.1(3) . . ?
H01D C013 H01E 107.4 . . ?
C01Q C013 H01D 108.3 . . ?
C01Q C013 H01E 108.3 . . ?
C03N O014 H014 109.5 . . ?
C02N C015 P002 117.84(17) . . ?
C02N C015 C03T 120.0 . . ?
C03T C015 P002 122.08(17) . . ?
C015 C02N H02Q 120.0 . . ?
C015 C02N C03J 120.0 . . ?
C03J C02N H02Q 120.0 . . ?
C02N C03J H03J 120.0 . . ?
C03D C03J C02N 120.0 . . ?
C03D C03J H03J 120.0 . . ?
C03J C03D H03H 120.0 . . ?
C03Y C03D C03J 120.0 . . ?
C03Y C03D H03H 120.0 . . ?
C03D C03Y H03Y 120.0 . . ?
C03T C03Y C03D 120.0 . . ?
C03T C03Y H03Y 120.0 . . ?
C015 C03T H03T 120.0 . . ?
C03Y C03T C015 120.0 . . ?
C03Y C03T H03T 120.0 . . ?
C00S C016 O00H 118.4(3) . . ?
C01G C016 O00H 116.0(3) . . ?
C01G C016 C00S 125.5(4) . . ?
C010 C017 C032 119.8(4) . . ?
C01O C017 C010 117.7(3) . . ?
C01O C017 C032 122.5(4) . . ?
C012 C018 H01F 109.1 . . ?
C012 C018 H01G 109.1 . . ?
H01F C018 H01G 107.9 . . ?
C01M C018 C012 112.3(3) . . ?
C01M C018 H01F 109.1 . . ?
C01M C018 H01G 109.1 . . ?
C01J C019 C035 121.3(4) . . ?
C01J C019 C039 118.7(4) . . ?
C039 C019 C035 119.9(4) . . ?
C00W C01A O00M 116.2(3) . . ?
C00W C01A C01Y 125.4(4) . . ?
C01Y C01A O00M 118.3(3) . . ?
C01P C01B C01L 123.2(3) . . ?
C024 C01B C01L 119.3(4) . . ?
C024 C01B C01P 117.5(3) . . ?
C01T C01C C022 122.3(3) . . ?
C02Q C01C C01T 117.8(3) . . ?
C02Q C01C C022 119.9(3) . . ?
C01W C01D P003 122.3(4) . . ?
C03Z C01D P003 118.6(4) . . ?
C03Z C01D C01W 118.7(4) . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C01H C01E H01A 109.5 . . ?
C01H C01E H01B 109.5 . . ?
C01H C01E H01C 109.5 . . ?
C025 C01F H01U 120.1 . . ?
C025 C01F C02H 119.8(4) . . ?
C02H C01F H01U 120.1 . . ?
C011 C01G C03C 121.8(4) . . ?
C016 C01G C011 118.1(3) . . ?
C016 C01G C03C 120.1(4) . . ?
C028 C01H C01E 119.5(4) . . ?
C028 C01H C02G 117.5(4) . . ?
C02G C01H C01E 123.0(4) . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 109.5 . . ?
C01P C01I H01H 109.5 . . ?
C01P C01I H01I 109.5 . . ?
C01P C01I H01J 109.5 . . ?
C019 C01J H01T 119.9 . . ?
C019 C01J C03B 120.2(4) . . ?
C03B C01J H01T 119.9 . . ?
C00Z C01K O00A 119.1(3) . . ?
C00Z C01K C02U 125.3(4) . . ?
C02U C01K O00A 115.5(3) . . ?
C01B C01L H01K 109.5 . . ?
C01B C01L H01L 109.5 . . ?
C01B C01L H01M 109.5 . . ?
H01K C01L H01L 109.5 . . ?
H01K C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C00P C01M C00S 117.5(3) . . ?
C00P C01M C018 119.5(3) . . ?
C00S C01M C018 123.0(3) . . ?
C00W C01N C01S 122.7(4) . . ?
C02V C01N C00W 116.6(4) . . ?
C02V C01N C01S 120.6(4) . . ?
C00T C01O C02T 118.8(4) . . ?
C017 C01O C00T 117.5(4) . . ?
C017 C01O C02T 123.7(4) . . ?
C01B C01P C01I 122.8(4) . . ?
C023 C01P C01B 117.4(3) . . ?
C023 C01P C01I 119.7(4) . . ?
C012 C01Q C013 122.9(3) . . ?
C024 C01Q C012 117.4(3) . . ?
C024 C01Q C013 119.6(3) . . ?
C011 C01R H01N 109.5 . . ?
C011 C01R H01O 109.5 . . ?
C011 C01R H01P 109.5 . . ?
H01N C01R H01O 109.5 . . ?
H01N C01R H01P 109.5 . . ?
H01O C01R H01P 109.5 . . ?
C01N C01S H01Q 109.5 . . ?
C01N C01S H01R 109.5 . . ?
C01N C01S H01S 109.5 . . ?
H01Q C01S H01R 109.5 . . ?
H01Q C01S H01S 109.5 . . ?
H01R C01S H01S 109.5 . . ?
C01C C01T C00R 123.8(3) . . ?
C028 C01T C00R 119.6(3) . . ?
C028 C01T C01C 116.5(3) . . ?
C03K C01U P006 118.3(5) . . ?
C03K C01U C037 120.0 . . ?
C037 C01U P006 121.6(5) . . ?
C01U C03K H03K 120.0 . . ?
C01U C03K C036 120.0 . . ?
C036 C03K H03K 120.0 . . ?
C03K C036 H036 120.0 . . ?
C038 C036 C03K 120.0 . . ?
C038 C036 H036 120.0 . . ?
C036 C038 H038 120.0 . . ?
C036 C038 C02M 120.0 . . ?
C02M C038 H038 120.0 . . ?
C038 C02M H02M 120.0 . . ?
C037 C02M C038 120.0 . . ?
C037 C02M H02M 120.0 . . ?
C01U C037 H037 120.0 . . ?
C02M C037 C01U 120.0 . . ?
C02M C037 H037 120.0 . . ?
C029 C01V C02L 121.8(3) . . ?
C029 C01V C03Q 118.3(3) . . ?
C03Q C01V C02L 119.9(3) . . ?
C01D C01W H01W 119.9 . . ?
C021 C01W C01D 120.3(5) . . ?
C021 C01W H01W 119.9 . . ?
C00O C01X C02S 120.2(4) . . ?
C02U C01X C00O 118.0(4) . . ?
C02U C01X C02S 121.8(3) . . ?
C00U C01Y C02R 122.8(3) . . ?
C01A C01Y C00U 116.8(4) . . ?
C01A C01Y C02R 120.3(3) . . ?
C00X C01Z C022 122.9(3) . . ?
C010 C01Z C00X 117.7(3) . . ?
C010 C01Z C022 119.4(3) . . ?
C02L O020 H020 109.5 . . ?
C01W C021 H021 120.2 . . ?
C033 C021 C01W 119.6(6) . . ?
C033 C021 H021 120.2 . . ?
C01C C022 H02A 109.1 . . ?
C01C C022 H02B 109.1 . . ?
C01Z C022 C01C 112.4(3) . . ?
C01Z C022 H02A 109.1 . . ?
C01Z C022 H02B 109.1 . . ?
H02A C022 H02B 107.9 . . ?
C012 C023 O00B 117.7(3) . . ?
C01P C023 O00B 117.0(3) . . ?
C01P C023 C012 125.1(3) . . ?
C01B C024 O007 115.6(3) . . ?
C01Q C024 O007 118.5(3) . . ?
C01Q C024 C01B 125.4(3) . . ?
C01F C025 H025 119.9 . . ?
C01F C025 C029 120.1(4) . . ?
C029 C025 H025 119.9 . . ?
C03F C027 H027 119.9 . . ?
C03P C027 H027 119.9 . . ?
C03P C027 C03F 120.2(6) . . ?
C01H C028 O00D 115.8(3) . . ?
C01H C028 C01T 125.6(4) . . ?
C01T C028 O00D 118.5(3) . . ?
C01V C029 C025 120.6(4) . . ?
C01V C029 H029 119.7 . . ?
C025 C029 H029 119.7 . . ?
C00W C02A H02R 109.5 . . ?
C00W C02A H02S 109.5 . . ?
C00W C02A H02T 109.5 . . ?
H02R C02A H02S 109.5 . . ?
H02R C02A H02T 109.5 . . ?
H02S C02A H02T 109.5 . . ?
C00O C02C C00Z 117.7(3) . . ?
C00O C02C C02F 119.5(3) . . ?
C00Z C02C C02F 122.6(3) . . ?
C00Y C02D H02U 120.0 . . ?
C02Y C02D C00Y 120.0(6) . . ?
C02Y C02D H02U 120.0 . . ?
C034 C02E H02Z 119.4 . . ?
C03V C02E H02Z 119.4 . . ?
C03V C02E C034 121.2(4) . . ?
C00X C02F C02C 114.6(3) . . ?
C00X C02F H02C 108.6 . . ?
C00X C02F H02D 108.6 . . ?
C02C C02F H02C 108.6 . . ?
C02C C02F H02D 108.6 . . ?
H02C C02F H02D 107.6 . . ?
C01H C02G C031 122.1(4) . . ?
C02Q C02G C01H 117.5(4) . . ?
C02Q C02G C031 120.4(4) . . ?
C01F C02H H16 119.6 . . ?
C03Q C02H C01F 120.7(4) . . ?
C03Q C02H H16 119.6 . . ?
C00Y C02I P004 117.9(4) . . ?
C03H C02I P004 121.7(3) . . ?
C03H C02I C00Y 120.0(4) . . ?
C02W C02J H02J 120.0 . . ?
C02W C02J C03A 120.0 . . ?
C03A C02J H02J 120.0 . . ?
C02J C02W H02W 120.0 . . ?
C02P C02W C02J 120.0 . . ?
C02P C02W H02W 120.0 . . ?
C02W C02P H02P 120.0 . . ?
C02W C02P C030 120.0 . . ?
C030 C02P H02P 120.0 . . ?
C02P C030 P005 121.57(16) . . ?
C03M C030 P005 118.35(16) . . ?
C03M C030 C02P 120.0 . . ?
C030 C03M H03M 120.0 . . ?
C030 C03M C03A 120.0 . . ?
C03A C03M H03M 120.0 . . ?
C02J C03A H03A 120.0 . . ?
C03M C03A C02J 120.0 . . ?
C03M C03A H03A 120.0 . . ?
C01V C02L H17 108.0 . . ?
O020 C02L C01V 108.2(3) . . ?
O020 C02L H17 108.0 . . ?
O020 C02L C03W 111.9(3) . . ?
C03W C02L C01V 112.4(3) . . ?
C03W C02L H17 108.0 . . ?
H02E C02O H02F 109.5 . . ?
H02E C02O H02G 109.5 . . ?
H02F C02O H02G 109.5 . . ?
C02U C02O H02E 109.5 . . ?
C02U C02O H02F 109.5 . . ?
C02U C02O H02G 109.5 . . ?
C01C C02Q O00I 118.4(3) . . ?
C02G C02Q O00I 116.6(3) . . ?
C02G C02Q C01C 124.9(4) . . ?
C00S C02R C01Y 117.5(3) . . ?
C00S C02R H02V 107.9 . . ?
C00S C02R H02X 107.9 . . ?
C01Y C02R H02V 107.9 . . ?
C01Y C02R H02X 107.9 . . ?
H02V C02R H02X 107.2 . . ?
C01X C02S H02H 109.5 . . ?
C01X C02S H02I 109.5 . . ?
C01X C02S H02K 109.5 . . ?
H02H C02S H02I 109.5 . . ?
H02H C02S H02K 109.5 . . ?
H02I C02S H02K 109.5 . . ?
C01O C02T H02L 109.5 . . ?
C01O C02T H02N 109.5 . . ?
C01O C02T H02O 109.5 . . ?
H02L C02T H02N 109.5 . . ?
H02L C02T H02O 109.5 . . ?
H02N C02T H02O 109.5 . . ?
C01K C02U C02O 120.8(4) . . ?
C01X C02U C01K 117.3(3) . . ?
C01X C02U C02O 121.9(4) . . ?
C00U C02V O00Q 118.6(3) . . ?
C01N C02V O00Q 115.8(3) . . ?
C01N C02V C00U 125.5(4) . . ?
H02 C02X H 109.5 . . ?
H02 C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
C035 C02X H02 109.5 . . ?
C035 C02X H 109.5 . . ?
C035 C02X HA 109.5 . . ?
C02D C02Y H02Y 119.8 . . ?
C03U C02Y C02D 120.5(5) . . ?
C03U C02Y H02Y 119.8 . . ?
C03B C02Z H1 119.8 . . ?
C3 C02Z H1 119.8 . . ?
C3 C02Z C03B 120.4(5) . . ?
C02G C031 H03B 109.5 . . ?
C02G C031 H03C 109.5 . . ?
C02G C031 H03D 109.5 . . ?
H03B C031 H03C 109.5 . . ?
H03B C031 H03D 109.5 . . ?
H03C C031 H03D 109.5 . . ?
C017 C032 H03E 109.5 . . ?
C017 C032 H03F 109.5 . . ?
C017 C032 H03G 109.5 . . ?
H03E C032 H03F 109.5 . . ?
H03E C032 H03G 109.5 . . ?
H03F C032 H03G 109.5 . . ?
C021 C033 H033 119.7 . . ?
C03I C033 C021 120.7(5) . . ?
C03I C033 H033 119.7 . . ?
C02E C034 C03G 119.2(4) . . ?
C03E C034 C02E 118.2(4) . . ?
C03E C034 C03G 122.6(4) . . ?
O00V C035 C019 112.4(3) . . ?
O00V C035 C02X 111.1(4) . . ?
O00V C035 H035 106.6 . . ?
C019 C035 C02X 112.9(3) . . ?
C019 C035 H035 106.6 . . ?
C02X C035 H035 106.6 . . ?
C019 C039 H039 120.0 . . ?
C3 C039 C019 120.1(5) . . ?
C3 C039 H039 120.0 . . ?
C01J C03B H3 119.9 . . ?
C02Z C03B C01J 120.2(5) . . ?
C02Z C03B H3 119.9 . . ?
C01G C03C H03L 109.5 . . ?
C01G C03C H03N 109.5 . . ?
C01G C03C H03O 109.5 . . ?
H03L C03C H03N 109.5 . . ?
H03L C03C H03O 109.5 . . ?
H03N C03C H03O 109.5 . . ?
C034 C03E H03Q 119.3 . . ?
C034 C03E C03X 121.4(5) . . ?
C03X C03E H03Q 119.3 . . ?
C027 C03F H5 120.1 . . ?
C03O C03F C027 119.7(7) . . ?
C03O C03F H5 120.1 . . ?
O00F C03G C034 107.6(3) . . ?
O00F C03G H03R 107.5 . . ?
O00F C03G C03S 111.5(3) . . ?
C034 C03G H03R 107.5 . . ?
C03S C03G C034 114.9(4) . . ?
C03S C03G H03R 107.5 . . ?
C02I C03H H03P 119.9 . . ?
C02I C03H C03U 120.2(5) . . ?
C03U C03H H03P 119.9 . . ?
C033 C03I H03I 119.5 . . ?
C033 C03I C03Z 121.0(6) . . ?
C03Z C03I H03I 119.5 . . ?
O014 C03N H11 108.4 . . ?
O014 C03N C03O 110.8(3) . . ?
O014 C03N C041 106.4(4) . . ?
C03O C03N H11 108.4 . . ?
C03O C03N C041 114.4(4) . . ?
C041 C03N H11 108.4 . . ?
C03F C03O C03N 120.0(5) . . ?
C042 C03O C03F 118.4(5) . . ?
C042 C03O C03N 121.6(4) . . ?
C027 C03P H15 119.7 . . ?
C1 C03P C027 120.6(6) . . ?
C1 C03P H15 119.7 . . ?
C01V C03Q H18 119.8 . . ?
C02H C03Q C01V 120.4(4) . . ?
C02H C03Q H18 119.8 . . ?
C03G C03S H03S 109.5 . . ?
C03G C03S H03V 109.5 . . ?
C03G C03S H03W 109.5 . . ?
H03S C03S H03V 109.5 . . ?
H03S C03S H03W 109.5 . . ?
H03V C03S H03W 109.5 . . ?
C02Y C03U C03H 119.5(6) . . ?
C02Y C03U H03U 120.2 . . ?
C03H C03U H03U 120.2 . . ?
C02E C03V H03X 120.0 . . ?
C02E C03V C2 120.0(5) . . ?
C2 C03V H03X 120.0 . . ?
C02L C03W H19 109.5 . . ?
C02L C03W HB 109.5 . . ?
C02L C03W HC 109.5 . . ?
H19 C03W HB 109.5 . . ?
H19 C03W HC 109.5 . . ?
HB C03W HC 109.5 . . ?
C03E C03X H03 120.1 . . ?
C2 C03X C03E 119.9(5) . . ?
C2 C03X H03 120.1 . . ?
C01D C03Z H03Z 120.1 . . ?
C03I C03Z C01D 119.8(5) . . ?
C03I C03Z H03Z 120.1 . . ?
C03N C041 H04A 109.5 . . ?
C03N C041 H04B 109.5 . . ?
C03N C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C03O C042 H042 118.5 . . ?
C03O C042 C1 123.0(5) . . ?
C1 C042 H042 118.5 . . ?
C03P C1 C042 118.0(7) . . ?
C03P C1 H1A 121.0 . . ?
C042 C1 H1A 121.0 . . ?
C03V C2 H2 120.4 . . ?
C03X C2 C03V 119.2(5) . . ?
C03X C2 H2 120.4 . . ?
C02Z C3 C039 120.2(5) . . ?
C02Z C3 H3A 119.9 . . ?
C039 C3 H3A 119.9 . . ?
C9 C5 P006 120.5(5) . . ?
C9 C5 C7 120.0 . . ?
C7 C5 P006 119.4(5) . . ?
C5 C9 H9 120.0 . . ?
C5 C9 C0 120.0 . . ?
C0 C9 H9 120.0 . . ?
C9 C0 H0 120.0 . . ?
C8 C0 C9 120.0 . . ?
C8 C0 H0 120.0 . . ?
C0 C8 H8 120.0 . . ?
C6 C8 C0 120.0 . . ?
C6 C8 H8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C7 C6 C8 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C7 H7 120.0 . . ?
C6 C7 C5 120.0 . . ?
C6 C7 H7 120.0 . . ?
C4 C14 H14 120.0 . . ?
C4 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C4 H4 120.0 . . ?
C14 C4 C10 120.0 . . ?
C10 C4 H4 120.0 . . ?
C4 C10 H10 120.0 . . ?
C11 C10 C4 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 P001 121.1(2) . . ?
C10 C11 C12 120.0 . . ?
C12 C11 P001 118.7(2) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 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 O007 C024 C01B 104.0(3) . . . . ?
P001 O007 C024 C01Q -83.1(4) . . . . ?
P001 O00Q C02V C00U 81.7(4) . . . . ?
P001 O00Q C02V C01N -100.8(3) . . . . ?
P001 C11 C12 C13 -175.2(3) . . . . ?
P002 O00H C016 C00S 81.7(4) . . . . ?
P002 O00H C016 C01G -102.0(4) . . . . ?
P002 O00M C01A C00W 104.2(3) . . . . ?
P002 O00M C01A C01Y -78.3(4) . . . . ?
P002 C015 C02N C03J 176.9(3) . . . . ?
P002 C015 C03T C03Y -176.7(3) . . . . ?
P003 O00E C010 C017 99.4(3) . . . . ?
P003 O00E C010 C01Z -86.2(4) . . . . ?
P003 O00I C02Q C01C 85.9(4) . . . . ?
P003 O00I C02Q C02G -98.3(3) . . . . ?
P003 C01D C01W C021 173.0(4) . . . . ?
P003 C01D C03Z C03I -174.5(4) . . . . ?
P004 O00B C023 C012 87.0(4) . . . . ?
P004 O00B C023 C01P -97.7(3) . . . . ?
P004 O00C C00P C011 97.0(4) . . . . ?
P004 O00C C00P C01M -86.2(4) . . . . ?
P004 C02I C03H C03U -172.7(4) . . . . ?
P005 O00A C01K C00Z 78.6(4) . . . . ?
P005 O00A C01K C02U -104.7(3) . . . . ?
P005 O00D C028 C01H 100.7(3) . . . . ?
P005 O00D C028 C01T -81.6(4) . . . . ?
P005 C030 C03M C03A -176.6(3) . . . . ?
P006 O008 C00O C01X 101.0(3) . . . . ?
P006 O008 C00O C02C -83.6(4) . . . . ?
P006 O00L C00T C00X 82.4(4) . . . . ?
P006 O00L C00T C01O -102.9(3) . . . . ?
P006 C01U C03K C036 176.4(10) . . . . ?
P006 C01U C037 C02M -176.3(10) . . . . ?
P006 C5 C9 C0 176.8(11) . . . . ?
P006 C5 C7 C6 -176.9(10) . . . . ?
O007 P001 O00Q C02V -89.8(3) . . . . ?
O007 P001 C11 C10 -58.0(2) . . . . ?
O007 P001 C11 C12 117.2(2) . . . . ?
O008 P006 O00L C00T -88.2(3) . . . . ?
O008 P006 C01U C03K 135.2(8) . . . . ?
O008 P006 C01U C037 -48.5(7) . . . . ?
O008 P006 C5 C9 128.2(7) . . . . ?
O008 P006 C5 C7 -55.0(7) . . . . ?
O008 C00O C01X C02S -1.7(5) . . . . ?
O008 C00O C01X C02U 176.9(3) . . . . ?
O008 C00O C02C C00Z -175.1(3) . . . . ?
O008 C00O C02C C02F 1.4(5) . . . . ?
O009 P006 O008 C00O -38.1(3) . . . . ?
O009 P006 O00L C00T 39.2(4) . . . . ?
O009 P006 C01U C03K 6.8(10) . . . . ?
O009 P006 C01U C037 -176.8(6) . . . . ?
O009 P006 C5 C9 1.3(9) . . . . ?
O009 P006 C5 C7 178.1(5) . . . . ?
O00A P005 O00D C028 96.8(3) . . . . ?
O00A P005 C030 C02P 48.0(3) . . . . ?
O00A P005 C030 C03M -135.4(2) . . . . ?
O00A C01K C02U C01X -175.8(3) . . . . ?
O00A C01K C02U C02O 2.8(5) . . . . ?
O00B P004 O00C C00P 85.4(3) . . . . ?
O00B P004 C02I C00Y 161.0(3) . . . . ?
O00B P004 C02I C03H -26.8(4) . . . . ?
O00C P004 O00B C023 -86.2(3) . . . . ?
O00C P004 C02I C00Y 52.5(4) . . . . ?
O00C P004 C02I C03H -135.3(4) . . . . ?
O00C C00P C011 C01G 171.4(3) . . . . ?
O00C C00P C011 C01R -8.0(6) . . . . ?
O00C C00P C01M C00S -172.3(3) . . . . ?
O00C C00P C01M C018 7.9(5) . . . . ?
O00D P005 O00A C01K -95.2(3) . . . . ?
O00D P005 C030 C02P -59.7(3) . . . . ?
O00D P005 C030 C03M 116.9(3) . . . . ?
O00E P003 O00I C02Q -86.5(3) . . . . ?
O00E P003 C01D C01W 23.5(4) . . . . ?
O00E P003 C01D C03Z -163.9(3) . . . . ?
O00E C010 C017 C01O 171.3(3) . . . . ?
O00E C010 C017 C032 -9.1(5) . . . . ?
O00E C010 C01Z C00X -170.1(3) . . . . ?
O00E C010 C01Z C022 8.4(5) . . . . ?
O00G P005 O00A C01K 29.7(3) . . . . ?
O00G P005 O00D C028 -27.7(3) . . . . ?
O00G P005 C030 C02P 174.2(3) . . . . ?
O00G P005 C030 C03M -9.2(3) . . . . ?
O00H P002 O00M C01A 95.7(3) . . . . ?
O00H P002 C015 C02N -105.7(3) . . . . ?
O00H P002 C015 C03T 71.1(3) . . . . ?
O00H C016 C01G C011 -173.8(3) . . . . ?
O00H C016 C01G C03C 5.5(6) . . . . ?
O00I P003 O00E C010 86.6(3) . . . . ?
O00I P003 C01D C01W 132.4(4) . . . . ?
O00I P003 C01D C03Z -55.1(4) . . . . ?
O00J P004 O00B C023 40.5(3) . . . . ?
O00J P004 O00C C00P -41.5(3) . . . . ?
O00J P004 C02I C00Y -73.5(4) . . . . ?
O00J P004 C02I C03H 98.7(4) . . . . ?
O00K P003 O00E C010 -40.1(3) . . . . ?
O00K P003 O00I C02Q 40.0(3) . . . . ?
O00K P003 C01D C01W -102.0(4) . . . . ?
O00K P003 C01D C03Z 70.6(4) . . . . ?
O00L P006 O008 C00O 88.9(3) . . . . ?
O00L P006 C01U C03K -119.7(7) . . . . ?
O00L P006 C01U C037 56.6(7) . . . . ?
O00L P006 C5 C9 -122.9(7) . . . . ?
O00L P006 C5 C7 53.9(7) . . . . ?
O00L C00T C00X C01Z 169.9(3) . . . . ?
O00L C00T C00X C02F -5.6(5) . . . . ?
O00L C00T C01O C017 -168.9(3) . . . . ?
O00L C00T C01O C02T 10.2(5) . . . . ?
O00M P002 O00H C016 -97.1(3) . . . . ?
O00M P002 C015 C02N 146.3(3) . . . . ?
O00M P002 C015 C03T -36.8(3) . . . . ?
O00M C01A C01Y C00U -177.9(3) . . . . ?
O00M C01A C01Y C02R -2.3(5) . . . . ?
O00N P002 O00H C016 28.2(3) . . . . ?
O00N P002 O00M C01A -30.3(3) . . . . ?
O00N P002 C015 C02N 20.8(3) . . . . ?
O00N P002 C015 C03T -162.4(3) . . . . ?
C00O C01X C02U C01K -2.0(5) . . . . ?
C00O C01X C02U C02O 179.4(3) . . . . ?
C00O C02C C02F C00X 92.4(4) . . . . ?
C00P C011 C01G C016 1.8(6) . . . . ?
C00P C011 C01G C03C -177.5(4) . . . . ?
O00Q P001 O007 C024 89.5(3) . . . . ?
O00Q P001 C11 C10 48.9(2) . . . . ?
O00Q P001 C11 C12 -136.0(2) . . . . ?
C00R C00Z C01K O00A 1.3(5) . . . . ?
C00R C00Z C01K C02U -175.1(3) . . . . ?
C00R C00Z C02C C00O 174.8(3) . . . . ?
C00R C00Z C02C C02F -1.7(5) . . . . ?
C00R C01T C028 O00D 2.6(5) . . . . ?
C00R C01T C028 C01H -179.9(3) . . . . ?
C00S C016 C01G C011 2.3(6) . . . . ?
C00S C016 C01G C03C -178.4(4) . . . . ?
C00T C00X C01Z C010 -0.3(5) . . . . ?
C00T C00X C01Z C022 -178.7(3) . . . . ?
C00T C00X C02F C02C -85.1(4) . . . . ?
C00U C013 C01Q C012 -99.9(4) . . . . ?
C00U C013 C01Q C024 83.2(4) . . . . ?
C00U C01Y C02R C00S -92.3(4) . . . . ?
C00W C01A C01Y C00U -0.7(5) . . . . ?
C00W C01A C01Y C02R 175.0(3) . . . . ?
C00W C01N C02V O00Q -178.0(3) . . . . ?
C00W C01N C02V C00U -0.6(6) . . . . ?
C00X C00T C01O C017 5.4(5) . . . . ?
C00X C00T C01O C02T -175.4(3) . . . . ?
C00X C01Z C022 C01C -95.0(4) . . . . ?
C00Y C02D C02Y C03U -1.6(8) . . . . ?
C00Y C02I C03H C03U -0.6(7) . . . . ?
C00Z C00R C01T C01C -97.8(4) . . . . ?
C00Z C00R C01T C028 86.1(4) . . . . ?
C00Z C01K C02U C01X 0.7(6) . . . . ?
C00Z C01K C02U C02O 179.3(4) . . . . ?
C00Z C02C C02F C00X -91.2(4) . . . . ?
C010 C017 C01O C00T -1.8(5) . . . . ?
C010 C017 C01O C02T 179.1(4) . . . . ?
C010 C01Z C022 C01C 86.6(4) . . . . ?
C011 C00P C01M C00S 4.2(6) . . . . ?
C011 C00P C01M C018 -175.6(4) . . . . ?
C012 C018 C01M C00P 87.6(4) . . . . ?
C012 C018 C01M C00S -92.2(4) . . . . ?
C012 C01Q C024 O007 -169.9(3) . . . . ?
C012 C01Q C024 C01B 2.2(5) . . . . ?
C013 C00U C01Y C01A 176.9(3) . . . . ?
C013 C00U C01Y C02R 1.4(5) . . . . ?
C013 C00U C02V O00Q 0.8(5) . . . . ?
C013 C00U C02V C01N -176.5(3) . . . . ?
C013 C01Q C024 O007 7.2(5) . . . . ?
C013 C01Q C024 C01B 179.4(3) . . . . ?
O014 C03N C03O C03F 94.6(4) . . . . ?
O014 C03N C03O C042 -82.9(5) . . . . ?
C015 P002 O00H C016 154.2(3) . . . . ?
C015 P002 O00M C01A -156.1(3) . . . . ?
C015 C02N C03J C03D 0.0 . . . . ?
C02N C015 C03T C03Y 0.0 . . . . ?
C02N C03J C03D C03Y 0.0 . . . . ?
C03J C03D C03Y C03T 0.0 . . . . ?
C03D C03Y C03T C015 0.0 . . . . ?
C03T C015 C02N C03J 0.0 . . . . ?
C016 C00S C01M C00P 0.0(5) . . . . ?
C016 C00S C01M C018 179.8(3) . . . . ?
C016 C00S C02R C01Y -86.0(4) . . . . ?
C017 C010 C01Z C00X 3.7(5) . . . . ?
C017 C010 C01Z C022 -177.8(3) . . . . ?
C018 C012 C01Q C013 2.6(5) . . . . ?
C018 C012 C01Q C024 179.7(3) . . . . ?
C018 C012 C023 O00B -8.4(5) . . . . ?
C018 C012 C023 C01P 176.7(3) . . . . ?
C019 C01J C03B C02Z 2.2(8) . . . . ?
C019 C039 C3 C02Z 2.4(7) . . . . ?
C01A C00W C01N C01S -176.1(4) . . . . ?
C01A C00W C01N C02V 1.3(5) . . . . ?
C01A C01Y C02R C00S 92.3(4) . . . . ?
C01B C01P C023 O00B -170.3(3) . . . . ?
C01B C01P C023 C012 4.6(5) . . . . ?
C01C C01T C028 O00D -173.8(3) . . . . ?
C01C C01T C028 C01H 3.7(5) . . . . ?
C01D P003 O00E C010 -166.9(3) . . . . ?
C01D P003 O00I C02Q 166.8(3) . . . . ?
C01D C01W C021 C033 0.9(9) . . . . ?
C01E C01H C028 O00D -4.8(5) . . . . ?
C01E C01H C028 C01T 177.6(4) . . . . ?
C01E C01H C02G C02Q 178.5(4) . . . . ?
C01E C01H C02G C031 -2.6(6) . . . . ?
C01F C025 C029 C01V -2.0(6) . . . . ?
C01F C02H C03Q C01V 0.1(9) . . . . ?
C01H C02G C02Q O00I -171.8(3) . . . . ?
C01H C02G C02Q C01C 3.8(6) . . . . ?
C01I C01P C023 O00B 8.5(5) . . . . ?
C01I C01P C023 C012 -176.5(4) . . . . ?
C01J C019 C035 O00V 118.0(4) . . . . ?
C01J C019 C035 C02X -115.4(5) . . . . ?
C01J C019 C039 C3 -1.5(6) . . . . ?
C01K C00Z C02C C00O -1.1(5) . . . . ?
C01K C00Z C02C C02F -177.6(3) . . . . ?
C01L C01B C01P C01I 1.6(6) . . . . ?
C01L C01B C01P C023 -179.6(3) . . . . ?
C01L C01B C024 O007 -11.3(5) . . . . ?
C01L C01B C024 C01Q 176.3(3) . . . . ?
C01M C00P C011 C01G -5.1(6) . . . . ?
C01M C00P C011 C01R 175.5(4) . . . . ?
C01M C00S C016 O00H 172.8(3) . . . . ?
C01M C00S C016 C01G -3.2(6) . . . . ?
C01M C00S C02R C01Y 98.1(4) . . . . ?
C01N C00W C01A O00M 176.6(3) . . . . ?
C01N C00W C01A C01Y -0.7(6) . . . . ?
C01O C00T C00X C01Z -4.3(5) . . . . ?
C01O C00T C00X C02F -179.8(3) . . . . ?
C01P C01B C024 O007 169.5(3) . . . . ?
C01P C01B C024 C01Q -2.8(5) . . . . ?
C01Q C012 C018 C01M 94.7(4) . . . . ?
C01Q C012 C023 O00B 169.7(3) . . . . ?
C01Q C012 C023 C01P -5.2(5) . . . . ?
C01R C011 C01G C016 -178.8(4) . . . . ?
C01R C011 C01G C03C 1.9(7) . . . . ?
C01S C01N C02V O00Q -0.5(5) . . . . ?
C01S C01N C02V C00U 176.8(4) . . . . ?
C01T C00R C00Z C01K -90.2(4) . . . . ?
C01T C00R C00Z C02C 94.1(4) . . . . ?
C01T C01C C022 C01Z 92.7(4) . . . . ?
C01T C01C C02Q O00I 171.9(3) . . . . ?
C01T C01C C02Q C02G -3.6(5) . . . . ?
C01U P006 O008 C00O -171.1(6) . . . . ?
C01U P006 O00L C00T 170.9(6) . . . . ?
C01U C03K C036 C038 0.0 . . . . ?
C03K C01U C037 C02M 0.0 . . . . ?
C03K C036 C038 C02M 0.0 . . . . ?
C036 C038 C02M C037 0.0 . . . . ?
C038 C02M C037 C01U 0.0 . . . . ?
C037 C01U C03K C036 0.0 . . . . ?
C01W C01D C03Z C03I -1.7(7) . . . . ?
C01W C021 C033 C03I -1.2(9) . . . . ?
C01X C00O C02C C00Z -0.3(5) . . . . ?
C01X C00O C02C C02F 176.3(3) . . . . ?
C01Y C00U C013 C01Q 91.7(4) . . . . ?
C01Y C00U C02V O00Q 176.6(3) . . . . ?
C01Y C00U C02V C01N -0.7(5) . . . . ?
C01Z C00X C02F C02C 99.8(4) . . . . ?
C01Z C010 C017 C01O -2.6(5) . . . . ?
C01Z C010 C017 C032 176.9(3) . . . . ?
C021 C033 C03I C03Z 0.0(9) . . . . ?
C022 C01C C01T C00R 2.9(5) . . . . ?
C022 C01C C01T C028 179.1(3) . . . . ?
C022 C01C C02Q O00I -7.4(5) . . . . ?
C022 C01C C02Q C02G 177.1(3) . . . . ?
C023 C012 C018 C01M -87.4(4) . . . . ?
C023 C012 C01Q C013 -175.4(3) . . . . ?
C023 C012 C01Q C024 1.7(5) . . . . ?
C024 C01B C01P C01I -179.3(4) . . . . ?
C024 C01B C01P C023 -0.5(5) . . . . ?
C025 C01F C02H C03Q -0.8(9) . . . . ?
O026 P001 O007 C024 -37.2(3) . . . . ?
O026 P001 O00Q C02V 37.1(3) . . . . ?
O026 P001 C11 C10 175.7(2) . . . . ?
O026 P001 C11 C12 -9.1(3) . . . . ?
C027 C03F C03O C03N -178.8(5) . . . . ?
C027 C03F C03O C042 -1.3(7) . . . . ?
C027 C03P C1 C042 -0.7(10) . . . . ?
C028 C01H C02G C02Q -0.2(5) . . . . ?
C028 C01H C02G C031 178.6(4) . . . . ?
C029 C01V C02L O020 -29.5(4) . . . . ?
C029 C01V C02L C03W 94.6(4) . . . . ?
C029 C01V C03Q C02H -0.3(7) . . . . ?
C02A C00W C01A O00M -3.3(5) . . . . ?
C02A C00W C01A C01Y 179.4(4) . . . . ?
C02A C00W C01N C01S 3.8(6) . . . . ?
C02A C00W C01N C02V -178.8(3) . . . . ?
C02C C00O C01X C02S -176.7(4) . . . . ?
C02C C00O C01X C02U 1.9(6) . . . . ?
C02C C00Z C01K O00A 177.3(3) . . . . ?
C02C C00Z C01K C02U 0.9(5) . . . . ?
C02D C00Y C02I P004 173.3(4) . . . . ?
C02D C00Y C02I C03H 0.9(7) . . . . ?
C02D C02Y C03U C03H 1.9(8) . . . . ?
C02E C034 C03E C03X -1.8(8) . . . . ?
C02E C034 C03G O00F 65.3(5) . . . . ?
C02E C034 C03G C03S -169.9(5) . . . . ?
C02E C03V C2 C03X -1.4(10) . . . . ?
C02F C00X C01Z C010 175.0(3) . . . . ?
C02F C00X C01Z C022 -3.4(5) . . . . ?
C02G C01H C028 O00D 174.0(3) . . . . ?
C02G C01H C028 C01T -3.6(6) . . . . ?
C02H C01F C025 C029 1.8(7) . . . . ?
C02I P004 O00B C023 166.6(3) . . . . ?
C02I P004 O00C C00P -168.2(3) . . . . ?
C02I C00Y C02D C02Y 0.1(8) . . . . ?
C02I C03H C03U C02Y -0.8(8) . . . . ?
C02J C02W C02P C030 0.0 . . . . ?
C02W C02J C03A C03M 0.0 . . . . ?
C02W C02P C030 P005 176.5(3) . . . . ?
C02W C02P C030 C03M 0.0 . . . . ?
C02P C030 C03M C03A 0.0 . . . . ?
C030 P005 O00A C01K 157.1(3) . . . . ?
C030 P005 O00D C028 -154.6(3) . . . . ?
C030 C03M C03A C02J 0.0 . . . . ?
C03A C02J C02W C02P 0.0 . . . . ?
C02L C01V C029 C025 -178.8(3) . . . . ?
C02L C01V C03Q C02H 179.7(4) . . . . ?
C02Q C01C C01T C00R -176.4(3) . . . . ?
C02Q C01C C01T C028 -0.2(5) . . . . ?
C02Q C01C C022 C01Z -88.0(4) . . . . ?
C02R C00S C016 O00H -3.4(5) . . . . ?
C02R C00S C016 C01G -179.4(4) . . . . ?
C02R C00S C01M C00P 176.0(3) . . . . ?
C02R C00S C01M C018 -4.2(5) . . . . ?
C02S C01X C02U C01K 176.6(3) . . . . ?
C02S C01X C02U C02O -2.0(6) . . . . ?
C02V C00U C013 C01Q -92.8(4) . . . . ?
C02V C00U C01Y C01A 1.3(5) . . . . ?
C02V C00U C01Y C02R -174.2(3) . . . . ?
C031 C02G C02Q O00I 9.3(5) . . . . ?
C031 C02G C02Q C01C -175.1(4) . . . . ?
C032 C017 C01O C00T 178.6(3) . . . . ?
C032 C017 C01O C02T -0.5(6) . . . . ?
C033 C03I C03Z C01D 1.5(8) . . . . ?
C034 C02E C03V C2 1.6(9) . . . . ?
C034 C03E C03X C2 2.0(11) . . . . ?
C035 C019 C01J C03B 178.8(4) . . . . ?
C035 C019 C039 C3 179.0(4) . . . . ?
C039 C019 C01J C03B -0.8(7) . . . . ?
C039 C019 C035 O00V -62.4(5) . . . . ?
C039 C019 C035 C02X 64.2(5) . . . . ?
C03B C02Z C3 C039 -1.0(8) . . . . ?
C03E C034 C03G O00F -113.9(5) . . . . ?
C03E C034 C03G C03S 10.9(6) . . . . ?
C03E C03X C2 C03V -0.3(11) . . . . ?
C03F C027 C03P C1 1.5(11) . . . . ?
C03F C03O C042 C1 2.1(7) . . . . ?
C03G C034 C03E C03X 177.4(5) . . . . ?
C03N C03O C042 C1 179.7(4) . . . . ?
C03O C042 C1 C03P -1.1(8) . . . . ?
C03P C027 C03F C03O -0.5(10) . . . . ?
C03Q C01V C029 C025 1.3(6) . . . . ?
C03Q C01V C02L O020 150.4(4) . . . . ?
C03Q C01V C02L C03W -85.4(5) . . . . ?
C03V C02E C034 C03E 0.0(7) . . . . ?
C03V C02E C034 C03G -179.2(5) . . . . ?
C03Z C01D C01W C021 0.5(7) . . . . ?
C041 C03N C03O C03F -145.1(5) . . . . ?
C041 C03N C03O C042 37.4(6) . . . . ?
C3 C02Z C03B C01J -1.3(9) . . . . ?
C5 P006 O008 C00O -162.2(5) . . . . ?
C5 P006 O00L C00T 160.7(5) . . . . ?
C5 C9 C0 C8 0.0 . . . . ?
C9 C5 C7 C6 0.0 . . . . ?
C9 C0 C8 C6 0.0 . . . . ?
C0 C8 C6 C7 0.0 . . . . ?
C8 C6 C7 C5 0.0 . . . . ?
C7 C5 C9 C0 0.0 . . . . ?
C14 C4 C10 C11 0.0 . . . . ?
C4 C14 C13 C12 0.0 . . . . ?
C4 C10 C11 P001 175.1(3) . . . . ?
C4 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 P001 O007 C024 -164.7(3) . . . . ?
C11 P001 O00Q C02V 165.3(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C13 C14 C4 C10 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_1a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2251937'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C5 H12 O)'
_chemical_formula_sum            'C55 H63 O11 P3'
_chemical_formula_weight         992.96
_chemical_absolute_configuration ad
_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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   22.5584(4)
_cell_length_b                   10.1939(2)
_cell_length_c                   24.3804(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.4770(10)
_cell_angle_gamma                90
_cell_volume                     5018.42(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9123
_cell_measurement_temperature    198.0
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      4.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            184212
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.154
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      198.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.966
_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           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                15969
_reflns_number_total             16911
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 6774 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         16911
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.046
_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)+(0.0707P)²+1.8385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C02J(H4), C03F(H9), C03H(H03), C03O(H03V)
2.b Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00T(H00C,H00D), C011(H01N,H01P), C017(H01A,H01B), C01A(H01R,
 H01S), C02N(H5,H), C02S(H02Z,HC), C03D(H03Z,HH), C03I(H03J,H03K), C03M(H03R,
 H03S), C03N(H03T,H03U), C03P(H10,HK), C03R(H11,HL), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00W(H00W), C014(H014), C01B(H01C), C01I(H01T), C01L(H01L),
 C01O(H01O), C01Q(H01Q), C01V(H01V), C025(H025), C026(H026), C027(H027),
 C029(H029), C02B(H02N), C02L(H02L), C02M(H02V), C02P(H02P), C02Q(H02X),
 C02V(H02), C02W(H02W), C02X(H1), C02Y(H2), C030(H030), C031(H031), C035(H035),
 C038(H038), C039(H039), C03A(H03D), C03C(H03E), C03G(H03G)
2.d Tetrahedral OH refined with riding coordinates:
 O010(H010)
2.e Idealised Me refined as rotating group:
 C01G(H01D,H01E,H01F), C01P(H01G,H01H,H01I), C01X(H01J,H01K,H01M), C021(H02A,
 H02B,H02C), C028(H02J,H02K,H02M), C02A(H02D,H02E,H02F), C02E(H02O,H02Q,H02R),
 C02G(H02S,H02T,H02U), C02R(H02Y,HA,HB), C02T(H02G,H02H,H02I), C02Z(H3,HD,HE),
 C032(H8,HF,HG), C034(H03A,H03B,H03C), C03E(H03F,H03H,H03I), C03J(H7,HI,HJ),
 C03K(H03L,H03M,H03N), C03L(H03O,H03P,H03Q), C03Q(H03W,H03X,H03Y), C2(H2A,H2B,
 H2C), C3(H3A,H3B,H3C)
2.f Idealised tetrahedral OH refined as rotating group:
 O00M(H00M), O02H(H6), O033(H033)
;
_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 0.70001(4) 0.49296(10) 0.62507(4) 0.0286(2) Uani 1 1 d . . . . .
P002 P 0.98920(4) 0.60086(10) 0.94314(4) 0.0303(2) Uani 1 1 d . . . . .
P003 P 0.36503(5) 0.34120(10) 0.60604(4) 0.0310(2) Uani 1 1 d . . . . .
P004 P 0.64229(4) 0.63631(10) 0.90029(4) 0.0290(2) Uani 1 1 d . . . . .
P005 P 0.29906(5) 0.50041(10) 0.87507(4) 0.0283(2) Uani 1 1 d . . . . .
P006 P 0.01556(4) 0.37432(11) 0.56034(4) 0.0338(2) Uani 1 1 d . . . . .
O007 O 0.29485(14) 0.3574(3) 0.86975(12) 0.0383(6) Uani 1 1 d . . . . .
O008 O 0.23092(12) 0.5751(3) 0.83812(10) 0.0307(6) Uani 1 1 d . . . . .
O009 O 0.65283(12) 0.4220(3) 0.64846(10) 0.0307(6) Uani 1 1 d . . . . .
O00A O 0.60741(11) 0.5314(3) 0.84704(10) 0.0296(6) Uani 1 1 d . . . . .
O00B O 0.97738(11) 0.5009(3) 0.88941(10) 0.0301(6) Uani 1 1 d . . . . .
O00C O 0.04629(12) 0.4406(3) 0.52021(11) 0.0377(6) Uani 1 1 d . . . . .
O00D O 0.70304(11) 0.5587(3) 0.95060(10) 0.0311(6) Uani 1 1 d . . . . .
O00E O 0.34782(12) 0.5655(3) 0.85217(10) 0.0305(6) Uani 1 1 d . . . . .
O00F O 0.02521(11) 0.4819(3) 0.61137(11) 0.0319(6) Uani 1 1 d . . . . .
O00G O 0.95856(11) 0.5275(3) 0.98230(11) 0.0334(6) Uani 1 1 d . . . . .
O00H O 0.04139(15) 0.2458(3) 0.58501(14) 0.0471(7) Uani 1 1 d . . . . .
O00I O 0.65848(14) 0.7593(3) 0.87958(13) 0.0432(7) Uani 1 1 d . . . . .
O00J O 0.39775(12) 0.4535(3) 0.65617(11) 0.0319(6) Uani 1 1 d . . . . .
O00K O 0.30269(12) 0.4117(3) 0.55469(11) 0.0344(6) Uani 1 1 d . . . . .
O00L O 0.35259(15) 0.2199(3) 0.63039(13) 0.0420(7) Uani 1 1 d . . . . .
O00M O 0.3011(2) 0.1287(3) 0.81435(15) 0.0657(9) Uani 1 1 d . . . . .
H00M H 0.2866 0.1913 0.8273 0.099 Uiso 1 1 calc R U . . .
O00N O 0.76952(12) 0.4255(3) 0.66171(10) 0.0320(6) Uani 1 1 d . . . . .
O00O O 0.96374(14) 0.7326(3) 0.92212(13) 0.0432(7) Uani 1 1 d . . . . .
C00P C 0.64711(17) 0.4626(4) 0.70149(15) 0.0273(8) Uani 1 1 d . . . . .
O00Q O 0.70024(14) 0.6364(3) 0.62878(12) 0.0403(7) Uani 1 1 d . . . . .
C00R C 0.77957(17) 0.4709(4) 0.91570(14) 0.0257(7) Uani 1 1 d . . . . .
C00S C 0.86715(16) 0.3684(4) 0.88849(14) 0.0263(7) Uani 1 1 d . . . . .
H00A H 0.8387 0.2894 0.8780 0.032 Uiso 1 1 calc R U . . .
H00B H 0.9131 0.3405 0.9154 0.032 Uiso 1 1 calc R U . . .
C00T C 0.72376(16) 0.3825(4) 0.87204(15) 0.0270(8) Uani 1 1 d . . . . .
H00C H 0.7436 0.2996 0.8669 0.032 Uiso 1 1 calc R U . . .
H00D H 0.6948 0.3605 0.8916 0.032 Uiso 1 1 calc R U . . .
C00U C -0.07092(19) 0.3884(5) 0.51133(17) 0.0380(9) Uani 1 1 d . . . . .
C00V C 0.3540(2) 0.7457(4) 1.02019(19) 0.0384(9) Uani 1 1 d . . . . .
H00V H 0.3530 0.8371 1.0275 0.046 Uiso 1 1 calc R U . . .
C00W C 0.3807(2) 0.6610(5) 1.06846(17) 0.0363(9) Uani 1 1 d . . . . .
H00W H 0.3988 0.6941 1.1091 0.044 Uiso 1 1 calc R U . . .
C00X C 0.58368(18) 0.5730(4) 0.74340(16) 0.0305(8) Uani 1 1 d . . . . .
C00Y C 0.32278(16) 0.5432(4) 0.69268(15) 0.0255(7) Uani 1 1 d . . . . .
C00Z C 0.69217(17) 0.4116(4) 0.75801(16) 0.0267(8) Uani 1 1 d . . . . .
O010 O 0.7741(2) 1.1034(4) 0.6602(2) 0.0837(12) Uani 1 1 d . . . . .
H010 H 0.7635 1.0249 0.6616 0.126 Uiso 1 1 calc R U . . .
C011 C 0.27989(16) 0.5962(4) 0.62880(14) 0.0266(7) Uani 1 1 d . . . . .
H01N H 0.2593 0.6792 0.6327 0.032 Uiso 1 1 calc R U . . .
H01P H 0.3088 0.6169 0.6091 0.032 Uiso 1 1 calc R U . . .
C012 C 0.91910(16) 0.4971(4) 0.83318(15) 0.0272(8) Uani 1 1 d . . . . .
C013 C 0.11366(18) 0.4261(4) 0.53485(16) 0.0333(9) Uani 1 1 d . . . . .
C014 C 0.6398(2) 0.5038(5) 0.49993(17) 0.0378(9) Uani 1 1 d . . . . .
H014 H 0.6350 0.5950 0.5051 0.045 Uiso 1 1 calc R U . . .
C015 C 0.84469(17) 0.4630(4) 0.92364(15) 0.0263(8) Uani 1 1 d . . . . .
C016 C 0.23924(17) 0.4101(4) 0.55310(16) 0.0321(9) Uani 1 1 d . . . . .
C017 C 0.74963(17) 0.3282(4) 0.76115(16) 0.0274(8) Uani 1 1 d . . . . .
H01A H 0.7349 0.2786 0.7224 0.033 Uiso 1 1 calc R U . . .
H01B H 0.7614 0.2637 0.7947 0.033 Uiso 1 1 calc R U . . .
C018 C 0.18345(17) 0.5371(4) 0.77913(15) 0.0277(8) Uani 1 1 d . . . . .
C019 C 0.92251(18) 0.5585(4) 0.78278(17) 0.0309(8) Uani 1 1 d . . . . .
C01A C 0.25236(17) 0.6584(4) 0.73835(16) 0.0269(8) Uani 1 1 d . . . . .
H01R H 0.2668 0.7111 0.7762 0.032 Uiso 1 1 calc R U . . .
H01S H 0.2411 0.7201 0.7038 0.032 Uiso 1 1 calc R U . . .
C01B C 0.6781(2) 0.2901(4) 0.54278(18) 0.0344(9) Uani 1 1 d . . . . .
H01C H 0.7001 0.2348 0.5774 0.041 Uiso 1 1 calc R U . . .
C01C C 0.87761(18) 0.6330(5) 1.00424(16) 0.0374(9) Uani 1 1 d . . . . .
C01D C 0.67152(18) 0.4238(4) 0.55090(16) 0.0286(8) Uani 1 1 d . . . . .
C01E C 0.86965(18) 0.5368(4) 0.72574(16) 0.0312(8) Uani 1 1 d . . . . .
C01F C 0.31009(17) 0.5729(4) 0.74351(15) 0.0243(7) Uani 1 1 d . . . . .
C01G C 0.52864(19) 0.6626(5) 0.73921(18) 0.0396(9) Uani 1 1 d . . . . .
H01D H 0.5011 0.6172 0.7550 0.059 Uiso 1 1 calc R U . . .
H01E H 0.5014 0.6872 0.6963 0.059 Uiso 1 1 calc R U . . .
H01F H 0.5476 0.7417 0.7636 0.059 Uiso 1 1 calc R U . . .
C01H C 0.40882(16) 0.4432(4) 0.81070(15) 0.0285(8) Uani 1 1 d . . . . .
C01I C -0.1821(2) 0.3311(6) 0.4912(2) 0.0567(14) Uani 1 1 d . . . . .
H01T H -0.2119 0.2825 0.5013 0.068 Uiso 1 1 calc R U . . .
C01J C 0.13711(16) 0.5597(4) 0.67037(15) 0.0254(7) Uani 1 1 d . . . . .
C01K C 0.19033(16) 0.5823(4) 0.72849(15) 0.0253(7) Uani 1 1 d . . . . .
C01L C 0.5273(2) 0.7075(5) 0.90389(19) 0.0417(10) Uani 1 1 d . . . . .
H01L H 0.5138 0.7373 0.8631 0.050 Uiso 1 1 calc R U . . .
C01M C 0.86478(17) 0.4258(4) 0.82982(15) 0.0267(8) Uani 1 1 d . . . . .
C01N C 0.58808(17) 0.6460(4) 0.93558(16) 0.0307(8) Uani 1 1 d . . . . .
C01O C 0.6151(2) 0.4508(5) 0.44138(18) 0.0436(11) Uani 1 1 d . . . . .
H01O H 0.5937 0.5059 0.4066 0.052 Uiso 1 1 calc R U . . .
C01P C 0.98030(19) 0.6429(5) 0.79203(18) 0.0434(10) Uani 1 1 d . . . . .
H01G H 0.9646 0.7300 0.7746 0.065 Uiso 1 1 calc R U . . .
H01H H 1.0046 0.6029 0.7716 0.065 Uiso 1 1 calc R U . . .
H01I H 1.0096 0.6511 0.8360 0.065 Uiso 1 1 calc R U . . .
C01Q C 0.6076(2) 0.6027(5) 0.99551(17) 0.0374(9) Uani 1 1 d . . . . .
H01Q H 0.6492 0.5608 1.0175 0.045 Uiso 1 1 calc R U . . .
C01R C 0.62557(17) 0.5157(4) 0.79886(15) 0.0279(8) Uani 1 1 d . . . . .
C01S C 0.68059(16) 0.4386(4) 0.80863(15) 0.0251(7) Uani 1 1 d . . . . .
C01T C 0.37862(17) 0.4690(4) 0.70437(15) 0.0280(8) Uani 1 1 d . . . . .
C01U C 0.59449(17) 0.5437(4) 0.69222(15) 0.0291(8) Uani 1 1 d . . . . .
C01V C 1.1006(2) 0.4886(5) 1.03646(19) 0.0451(11) Uani 1 1 d . . . . .
H01V H 1.0714 0.4350 1.0452 0.054 Uiso 1 1 calc R U . . .
C01W C 0.15945(18) 0.5112(4) 0.57798(15) 0.0291(8) Uani 1 1 d . . . . .
C01X C 0.9321(2) 0.7120(6) 1.05329(19) 0.0532(13) Uani 1 1 d . . . . .
H01J H 0.9259 0.8051 1.0422 0.080 Uiso 1 1 calc R U . . .
H01K H 0.9751 0.6827 1.0570 0.080 Uiso 1 1 calc R U . . .
H01M H 0.9306 0.6994 1.0925 0.080 Uiso 1 1 calc R U . . .
C01Y C 0.81141(17) 0.4067(4) 0.77165(15) 0.0261(7) Uani 1 1 d . . . . .
C01Z C 0.32927(17) 0.5656(4) 0.95077(16) 0.0266(8) Uani 1 1 d . . . . .
C020 C 0.8119(2) 0.6435(5) 0.99469(17) 0.0369(9) Uani 1 1 d . . . . .
C021 C 0.8689(2) 0.5951(6) 0.66821(17) 0.0455(11) Uani 1 1 d . . . . .
H02A H 0.8358 0.6653 0.6528 0.068 Uiso 1 1 calc R U . . .
H02B H 0.8578 0.5267 0.6369 0.068 Uiso 1 1 calc R U . . .
H02C H 0.9128 0.6312 0.6778 0.068 Uiso 1 1 calc R U . . .
C022 C 0.4185(2) 0.3312(4) 0.56991(18) 0.0359(9) Uani 1 1 d . . . . .
C023 C 0.76592(17) 0.5592(4) 0.95190(15) 0.0298(8) Uani 1 1 d . . . . .
C024 C 0.81770(17) 0.4608(4) 0.72169(15) 0.0293(8) Uani 1 1 d . . . . .
C025 C 0.5051(2) 0.6826(6) 0.9905(2) 0.0532(13) Uani 1 1 d . . . . .
H025 H 0.4766 0.6951 1.0093 0.064 Uiso 1 1 calc R U . . .
C026 C 0.5657(2) 0.6212(6) 1.02260(19) 0.0486(11) Uani 1 1 d . . . . .
H026 H 0.5785 0.5917 1.0633 0.058 Uiso 1 1 calc R U . . .
C027 C 0.32799(19) 0.6993(4) 0.96015(18) 0.0324(9) Uani 1 1 d . . . . .
H027 H 0.3098 0.7581 0.9264 0.039 Uiso 1 1 calc R U . . .
C028 C 0.45133(18) 0.3883(5) 0.87333(16) 0.0364(9) Uani 1 1 d . . . . .
H02J H 0.4500 0.2923 0.8715 0.055 Uiso 1 1 calc R U . . .
H02K H 0.4346 0.4186 0.9020 0.055 Uiso 1 1 calc R U . . .
H02M H 0.4971 0.4184 0.8873 0.055 Uiso 1 1 calc R U . . .
C029 C 1.1193(2) 0.6609(5) 0.97906(19) 0.0424(10) Uani 1 1 d . . . . .
H029 H 1.1028 0.7272 0.9485 0.051 Uiso 1 1 calc R U . . .
C02A C 0.7906(2) 0.7371(6) 1.0298(2) 0.0540(13) Uani 1 1 d . . . . .
H02D H 0.7764 0.6877 1.0564 0.081 Uiso 1 1 calc R U . . .
H02E H 0.7537 0.7906 1.0012 0.081 Uiso 1 1 calc R U . . .
H02F H 0.8278 0.7942 1.0550 0.081 Uiso 1 1 calc R U . . .
C02B C -0.2063(2) 0.4156(6) 0.4428(2) 0.0554(13) Uani 1 1 d . . . . .
H02N H -0.2527 0.4270 0.4198 0.067 Uiso 1 1 calc R U . . .
C02C C 0.22540(17) 0.5043(4) 0.58709(15) 0.0281(8) Uani 1 1 d . . . . .
C02D C 0.08293(17) 0.4914(4) 0.66841(16) 0.0297(8) Uani 1 1 d . . . . .
C02E C 0.2181(2) 0.2187(6) 0.4819(2) 0.0536(12) Uani 1 1 d . . . . .
H02O H 0.2330 0.2618 0.4543 0.080 Uiso 1 1 calc R U . . .
H02Q H 0.1816 0.1587 0.4583 0.080 Uiso 1 1 calc R U . . .
H02R H 0.2549 0.1692 0.5131 0.080 Uiso 1 1 calc R U . . .
C02F C 0.1945(2) 0.3219(5) 0.51280(18) 0.0387(10) Uani 1 1 d . . . . .
C02G C 0.47816(19) 0.3296(4) 0.76684(18) 0.0373(9) Uani 1 1 d . . . . .
H02S H 0.5157 0.3437 0.8071 0.056 Uiso 1 1 calc R U . . .
H02T H 0.4913 0.3518 0.7347 0.056 Uiso 1 1 calc R U . . .
H02U H 0.4645 0.2374 0.7628 0.056 Uiso 1 1 calc R U . . .
O02H O 0.2567(2) -0.0638(5) 0.8638(3) 0.1092(18) Uani 1 1 d . . . . .
H6 H 0.2709 -0.0147 0.8445 0.164 Uiso 1 1 calc R U . . .
C02I C 0.13006(18) 0.4650(4) 0.77676(17) 0.0337(9) Uani 1 1 d . . . . .
C02J C 0.2958(3) 0.1608(4) 0.7551(2) 0.0562(12) Uani 1 1 d . . . . .
H4 H 0.3314 0.2258 0.7612 0.067 Uiso 1 1 calc R U . . .
C02K C 0.42125(17) 0.4156(4) 0.76060(17) 0.0284(8) Uani 1 1 d . . . . .
C02L C 0.6527(2) 0.2382(4) 0.48437(17) 0.0365(9) Uani 1 1 d . . . . .
H02L H 0.6565 0.1469 0.4788 0.044 Uiso 1 1 calc R U . . .
C02M C 0.3559(2) 0.4794(4) 0.99942(17) 0.0353(9) Uani 1 1 d . . . . .
H02V H 0.3565 0.3879 0.9923 0.042 Uiso 1 1 calc R U . . .
C02N C 0.3103(2) 0.0395(5) 0.72919(19) 0.0510(11) Uani 1 1 d . . . . .
H5 H 0.3086 0.0602 0.6888 0.061 Uiso 1 1 calc R U . . .
H H 0.2755 -0.0265 0.7226 0.061 Uiso 1 1 calc R U . . .
C02O C 0.35466(17) 0.5242(4) 0.80030(15) 0.0273(8) Uani 1 1 d . . . . .
C02P C 1.1684(2) 0.4731(7) 1.0693(2) 0.0618(15) Uani 1 1 d . . . . .
H02P H 1.1857 0.4092 1.1009 0.074 Uiso 1 1 calc R U . . .
C02Q C -0.0957(2) 0.4702(5) 0.46129(19) 0.0488(12) Uani 1 1 d . . . . .
H02X H -0.0664 0.5171 0.4500 0.059 Uiso 1 1 calc R U . . .
C02R C 0.01824(19) 0.3580(5) 0.70999(19) 0.0443(10) Uani 1 1 d . . . . .
H02Y H -0.0221 0.3980 0.6786 0.066 Uiso 1 1 calc R U . . .
HA H 0.0154 0.3543 0.7489 0.066 Uiso 1 1 calc R U . . .
HB H 0.0229 0.2689 0.6973 0.066 Uiso 1 1 calc R U . . .
C02S C 0.13594(17) 0.6101(4) 0.61101(15) 0.0300(8) Uani 1 1 d . . . . .
H02Z H 0.1643 0.6892 0.6204 0.036 Uiso 1 1 calc R U . . .
HC H 0.0901 0.6369 0.5830 0.036 Uiso 1 1 calc R U . . .
C02T C 0.54943(18) 0.5982(5) 0.62968(16) 0.0385(10) Uani 1 1 d . . . . .
H02G H 0.5601 0.6908 0.6278 0.058 Uiso 1 1 calc R U . . .
H02H H 0.5032 0.5905 0.6225 0.058 Uiso 1 1 calc R U . . .
H02I H 0.5558 0.5488 0.5982 0.058 Uiso 1 1 calc R U . . .
C02U C 0.07812(18) 0.4398(4) 0.71797(17) 0.0327(8) Uani 1 1 d . . . . .
C02V C 0.5199(2) 0.2497(6) 0.5734(2) 0.0565(13) Uani 1 1 d . . . . .
H02 H 0.5612 0.2064 0.5948 0.068 Uiso 1 1 calc R U . . .
C02W C 0.6215(2) 0.3196(5) 0.43371(18) 0.0394(10) Uani 1 1 d . . . . .
H02W H 0.6045 0.2839 0.3936 0.047 Uiso 1 1 calc R U . . .
C02X C 0.4788(2) 0.2671(5) 0.6013(2) 0.0453(10) Uani 1 1 d . . . . .
H1 H 0.4917 0.2354 0.6416 0.054 Uiso 1 1 calc R U . . .
C02Y C 0.3994(2) 0.3753(5) 0.51091(19) 0.0423(10) Uani 1 1 d . . . . .
H2 H 0.3579 0.4178 0.4892 0.051 Uiso 1 1 calc R U . . .
C02Z C 0.0742(2) 0.2504(6) 0.4544(2) 0.0536(12) Uani 1 1 d . . . . .
H3 H 0.0398 0.2343 0.4677 0.080 Uiso 1 1 calc R U . . .
HD H 0.0924 0.1665 0.4493 0.080 Uiso 1 1 calc R U . . .
HE H 0.0550 0.2975 0.4152 0.080 Uiso 1 1 calc R U . . .
C030 C -0.1140(2) 0.3153(6) 0.5260(2) 0.0502(12) Uani 1 1 d . . . . .
H030 H -0.0971 0.2555 0.5594 0.060 Uiso 1 1 calc R U . . .
C031 C 0.4861(2) 0.7252(5) 0.9321(2) 0.0497(12) Uani 1 1 d . . . . .
H031 H 0.4445 0.7672 0.9105 0.060 Uiso 1 1 calc R U . . .
C032 C 0.7591(3) 0.7516(6) 0.7849(3) 0.0751(17) Uani 1 1 d . . . . .
H8 H 0.7341 0.6788 0.7585 0.113 Uiso 1 1 calc R U . . .
HF H 0.7489 0.7582 0.8199 0.113 Uiso 1 1 calc R U . . .
HG H 0.8066 0.7358 0.7997 0.113 Uiso 1 1 calc R U . . .
O033 O 0.7502(3) 0.8626(5) 0.6966(2) 0.1118(19) Uani 1 1 d . . . . .
H033 H 0.7186 0.8201 0.6700 0.168 Uiso 1 1 calc R U . . .
C034 C 0.1290(2) 0.4144(6) 0.83404(18) 0.0491(12) Uani 1 1 d . . . . .
H03A H 0.0838 0.4189 0.8298 0.074 Uiso 1 1 calc R U . . .
H03B H 0.1583 0.4681 0.8690 0.074 Uiso 1 1 calc R U . . .
H03C H 0.1443 0.3231 0.8408 0.074 Uiso 1 1 calc R U . . .
C035 C 0.5010(3) 0.2953(6) 0.5146(2) 0.0573(14) Uani 1 1 d . . . . .
H035 H 0.5295 0.2836 0.4957 0.069 Uiso 1 1 calc R U . . .
C036 C 0.1288(2) 0.3320(5) 0.50196(17) 0.0374(9) Uani 1 1 d . . . . .
C037 C 1.07548(17) 0.5834(4) 0.99059(15) 0.0307(8) Uani 1 1 d . . . . .
C038 C 1.2112(2) 0.5497(6) 1.0564(2) 0.0576(14) Uani 1 1 d . . . . .
H038 H 1.2576 0.5376 1.0788 0.069 Uiso 1 1 calc R U . . .
C039 C -0.1637(2) 0.4841(7) 0.4274(2) 0.0640(15) Uani 1 1 d . . . . .
H039 H -0.1808 0.5416 0.3931 0.077 Uiso 1 1 calc R U . . .
C03A C 0.3819(2) 0.5276(5) 1.05890(18) 0.0408(10) Uani 1 1 d . . . . .
H03D H 0.4003 0.4692 1.0928 0.049 Uiso 1 1 calc R U . . .
C03B C 0.89125(18) 0.5434(4) 0.96857(16) 0.0322(9) Uani 1 1 d . . . . .
C03C C 0.4413(2) 0.3573(6) 0.4832(2) 0.0544(13) Uani 1 1 d . . . . .
H03E H 0.4285 0.3881 0.4427 0.065 Uiso 1 1 calc R U . . .
C03D C 0.1525(3) -0.0842(7) 0.7790(3) 0.0868(19) Uani 1 1 d . . . . .
H03Z H 0.1781 -0.0556 0.7571 0.104 Uiso 1 1 calc R U . . .
HH H 0.1521 -0.1813 0.7788 0.104 Uiso 1 1 calc R U . . .
C03E C 0.4042(5) -0.1023(11) 0.7394(4) 0.127(3) Uani 1 1 d . . . . .
H03F H 0.3967 -0.0617 0.7005 0.190 Uiso 1 1 calc R U . . .
H03H H 0.3819 -0.1877 0.7315 0.190 Uiso 1 1 calc R U . . .
H03I H 0.4518 -0.1145 0.7649 0.190 Uiso 1 1 calc R U . . .
C03F C 0.7406(3) 0.8754(5) 0.7496(2) 0.0645(13) Uani 1 1 d . . . . .
H9 H 0.7716 0.9451 0.7757 0.077 Uiso 1 1 calc R U . . .
C03G C 1.1869(2) 0.6422(6) 1.0117(2) 0.0539(13) Uani 1 1 d . . . . .
H03G H 1.2164 0.6944 1.0029 0.065 Uiso 1 1 calc R U . . .
C03H C 0.1885(3) -0.0390(6) 0.8443(2) 0.0699(14) Uani 1 1 d . . . . .
H03 H 0.1816 0.0575 0.8461 0.084 Uiso 1 1 calc R U . . .
C03I C 0.3779(3) -0.0191(9) 0.7707(3) 0.091(2) Uani 1 1 d . . . . .
H03J H 0.4096 0.0533 0.7905 0.109 Uiso 1 1 calc R U . . .
H03K H 0.3742 -0.0704 0.8035 0.109 Uiso 1 1 calc R U . . .
C03J C 0.1703(4) -0.1076(8) 0.8889(3) 0.091(2) Uani 1 1 d . . . . .
H7 H 0.1737 -0.2026 0.8851 0.136 Uiso 1 1 calc R U . . .
HI H 0.1248 -0.0848 0.8803 0.136 Uiso 1 1 calc R U . . .
HJ H 0.2006 -0.0802 0.9307 0.136 Uiso 1 1 calc R U . . .
C03K C 0.2313(4) 0.2214(6) 0.7130(3) 0.083(2) Uani 1 1 d . . . . .
H03L H 0.2310 0.2401 0.6735 0.125 Uiso 1 1 calc R U . . .
H03M H 0.2253 0.3033 0.7310 0.125 Uiso 1 1 calc R U . . .
H03N H 0.1952 0.1608 0.7069 0.125 Uiso 1 1 calc R U . . .
C03L C 0.9405(5) 1.0137(11) 0.8298(4) 0.129(3) Uani 1 1 d . . . . .
H03O H 0.9167 0.9314 0.8266 0.194 Uiso 1 1 calc R U . . .
H03P H 0.9489 1.0577 0.8683 0.194 Uiso 1 1 calc R U . . .
H03Q H 0.9828 0.9949 0.8290 0.194 Uiso 1 1 calc R U . . .
C03M C 0.9008(4) 1.0982(8) 0.7786(4) 0.105(2) Uani 1 1 d . . . . .
H03R H 0.9229 1.1845 0.7842 0.126 Uiso 1 1 calc R U . . .
H03S H 0.8571 1.1126 0.7781 0.126 Uiso 1 1 calc R U . . .
C03N C 0.8906(4) 1.0417(10) 0.7189(3) 0.107(3) Uani 1 1 d . . . . .
H03T H 0.8786 0.9481 0.7184 0.129 Uiso 1 1 calc R U . . .
H03U H 0.9335 1.0446 0.7170 0.129 Uiso 1 1 calc R U . . .
C03O C 0.8372(3) 1.1077(6) 0.6595(3) 0.0785(16) Uani 1 1 d . . . . .
H03V H 0.8497 1.2014 0.6585 0.094 Uiso 1 1 calc R U . . .
C03P C 0.6723(4) 0.9229(11) 0.7307(5) 0.161(5) Uani 1 1 d . . . . .
H10 H 0.6589 0.9695 0.6913 0.193 Uiso 1 1 calc R U . . .
HK H 0.6439 0.8440 0.7216 0.193 Uiso 1 1 calc R U . . .
C03Q C 0.8358(5) 1.0386(9) 0.6055(3) 0.126(3) Uani 1 1 d . . . . .
H03W H 0.8810 1.0315 0.6098 0.189 Uiso 1 1 calc R U . . .
H03X H 0.8084 1.0881 0.5683 0.189 Uiso 1 1 calc R U . . .
H03Y H 0.8172 0.9507 0.6028 0.189 Uiso 1 1 calc R U . . .
C03R C 0.6554(4) 1.0021(11) 0.7665(5) 0.130(3) Uani 1 1 d . . . . .
H11 H 0.6893 1.0721 0.7812 0.157 Uiso 1 1 calc R U . . .
HL H 0.6627 0.9488 0.8029 0.157 Uiso 1 1 calc R U . . .
C2 C 0.5931(4) 1.0676(10) 0.7492(4) 0.122(3) Uani 1 1 d . . . . .
H2A H 0.5911 1.1460 0.7251 0.183 Uiso 1 1 calc R U . . .
H2B H 0.5891 1.0933 0.7861 0.183 Uiso 1 1 calc R U . . .
H2C H 0.5568 1.0082 0.7246 0.183 Uiso 1 1 calc R U . . .
C1 C 0.0844(4) -0.0385(11) 0.7444(4) 0.132(3) Uani 1 1 d . . . . .
H1A H 0.0582 -0.0691 0.7655 0.158 Uiso 1 1 calc R U . . .
H1B H 0.0844 0.0586 0.7451 0.158 Uiso 1 1 calc R U . . .
C3 C 0.0518(4) -0.0819(16) 0.6811(4) 0.174(6) Uani 1 1 d . . . . .
H3A H 0.0588 -0.0168 0.6550 0.262 Uiso 1 1 calc R U . . .
H3B H 0.0043 -0.0917 0.6683 0.262 Uiso 1 1 calc R U . . .
H3C H 0.0704 -0.1663 0.6773 0.262 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 O009 1.588(3) . ?
P001 O00N 1.575(3) . ?
P001 O00Q 1.465(3) . ?
P001 C01D 1.773(4) . ?
P002 O00B 1.586(3) . ?
P002 O00G 1.593(3) . ?
P002 O00O 1.461(3) . ?
P002 C037 1.775(4) . ?
P003 O00J 1.595(3) . ?
P003 O00K 1.579(3) . ?
P003 O00L 1.452(3) . ?
P003 C022 1.786(4) . ?
P004 O00A 1.593(3) . ?
P004 O00D 1.584(3) . ?
P004 O00I 1.458(3) . ?
P004 C01N 1.784(3) . ?
P005 O007 1.463(3) . ?
P005 O008 1.587(3) . ?
P005 O00E 1.584(3) . ?
P005 C01Z 1.786(4) . ?
P006 O00C 1.581(3) . ?
P006 O00F 1.599(3) . ?
P006 O00H 1.451(3) . ?
P006 C00U 1.782(4) . ?
O008 C018 1.411(4) . ?
O009 C00P 1.417(4) . ?
O00A C01R 1.415(4) . ?
O00B C012 1.415(4) . ?
O00C C013 1.406(4) . ?
O00D C023 1.405(4) . ?
O00E C02O 1.405(4) . ?
O00F C02D 1.423(4) . ?
O00G C03B 1.411(4) . ?
O00J C01T 1.430(4) . ?
O00K C016 1.414(4) . ?
O00M H00M 0.8400 . ?
O00M C02J 1.435(5) . ?
O00N C024 1.425(4) . ?
C00P C00Z 1.397(5) . ?
C00P C01U 1.380(5) . ?
C00R C00T 1.528(5) . ?
C00R C015 1.396(5) . ?
C00R C023 1.387(5) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C015 1.519(5) . ?
C00S C01M 1.524(5) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00T C01S 1.524(5) . ?
C00U C02Q 1.374(6) . ?
C00U C030 1.391(6) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.365(6) . ?
C00V C027 1.395(6) . ?
C00W H00W 0.9500 . ?
C00W C03A 1.382(6) . ?
C00X C01G 1.508(6) . ?
C00X C01R 1.387(5) . ?
C00X C01U 1.406(5) . ?
C00Y C011 1.520(5) . ?
C00Y C01F 1.423(5) . ?
C00Y C01T 1.386(5) . ?
C00Z C017 1.524(5) . ?
C00Z C01S 1.398(5) . ?
O010 H010 0.8400 . ?
O010 C03O 1.430(7) . ?
C011 H01N 0.9900 . ?
C011 H01P 0.9900 . ?
C011 C02C 1.519(5) . ?
C012 C019 1.411(5) . ?
C012 C01M 1.395(5) . ?
C013 C01W 1.399(6) . ?
C013 C036 1.387(6) . ?
C014 H014 0.9500 . ?
C014 C01D 1.389(5) . ?
C014 C01O 1.390(6) . ?
C015 C03B 1.396(5) . ?
C016 C02C 1.392(5) . ?
C016 C02F 1.381(6) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C01Y 1.526(5) . ?
C018 C01K 1.389(5) . ?
C018 C02I 1.390(6) . ?
C019 C01E 1.388(5) . ?
C019 C01P 1.493(6) . ?
C01A H01R 0.9900 . ?
C01A H01S 0.9900 . ?
C01A C01F 1.525(5) . ?
C01A C01K 1.523(5) . ?
C01B H01C 0.9500 . ?
C01B C01D 1.394(6) . ?
C01B C02L 1.382(5) . ?
C01C C01X 1.509(6) . ?
C01C C020 1.398(5) . ?
C01C C03B 1.387(6) . ?
C01E C021 1.517(5) . ?
C01E C024 1.371(6) . ?
C01F C02O 1.390(5) . ?
C01G H01D 0.9800 . ?
C01G H01E 0.9800 . ?
C01G H01F 0.9800 . ?
C01H C028 1.503(5) . ?
C01H C02K 1.398(5) . ?
C01H C02O 1.401(5) . ?
C01I H01T 0.9500 . ?
C01I C02B 1.363(8) . ?
C01I C030 1.395(7) . ?
C01J C01K 1.409(5) . ?
C01J C02D 1.389(5) . ?
C01J C02S 1.525(4) . ?
C01L H01L 0.9500 . ?
C01L C01N 1.388(6) . ?
C01L C031 1.392(6) . ?
C01M C01Y 1.406(5) . ?
C01N C01Q 1.397(5) . ?
C01O H01O 0.9500 . ?
C01O C02W 1.367(7) . ?
C01P H01G 0.9800 . ?
C01P H01H 0.9800 . ?
C01P H01I 0.9800 . ?
C01Q H01Q 0.9500 . ?
C01Q C026 1.387(5) . ?
C01R C01S 1.397(5) . ?
C01T C02K 1.387(5) . ?
C01U C02T 1.512(5) . ?
C01V H01V 0.9500 . ?
C01V C02P 1.384(6) . ?
C01V C037 1.393(6) . ?
C01W C02C 1.405(5) . ?
C01W C02S 1.526(5) . ?
C01X H01J 0.9800 . ?
C01X H01K 0.9800 . ?
C01X H01M 0.9800 . ?
C01Y C024 1.401(5) . ?
C01Z C027 1.384(6) . ?
C01Z C02M 1.380(5) . ?
C020 C023 1.393(6) . ?
C020 C02A 1.497(6) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 C02X 1.391(6) . ?
C022 C02Y 1.380(6) . ?
C025 H025 0.9500 . ?
C025 C026 1.384(7) . ?
C025 C031 1.362(7) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H02J 0.9800 . ?
C028 H02K 0.9800 . ?
C028 H02M 0.9800 . ?
C029 H029 0.9500 . ?
C029 C037 1.389(6) . ?
C029 C03G 1.382(6) . ?
C02A H02D 0.9800 . ?
C02A H02E 0.9800 . ?
C02A H02F 0.9800 . ?
C02B H02N 0.9500 . ?
C02B C039 1.370(7) . ?
C02D C02U 1.366(5) . ?
C02E H02O 0.9800 . ?
C02E H02Q 0.9800 . ?
C02E H02R 0.9800 . ?
C02E C02F 1.522(6) . ?
C02F C036 1.390(6) . ?
C02G H02S 0.9800 . ?
C02G H02T 0.9800 . ?
C02G H02U 0.9800 . ?
C02G C02K 1.505(5) . ?
O02H H6 0.8400 . ?
O02H C03H 1.417(7) . ?
C02I C02U 1.413(5) . ?
C02I C034 1.498(5) . ?
C02J H4 1.0000 . ?
C02J C02N 1.489(7) . ?
C02J C03K 1.490(8) . ?
C02L H02L 0.9500 . ?
C02L C02W 1.391(6) . ?
C02M H02V 0.9500 . ?
C02M C03A 1.389(6) . ?
C02N H5 0.9900 . ?
C02N H 0.9900 . ?
C02N C03I 1.528(7) . ?
C02P H02P 0.9500 . ?
C02P C038 1.382(7) . ?
C02Q H02X 0.9500 . ?
C02Q C039 1.387(6) . ?
C02R H02Y 0.9800 . ?
C02R HA 0.9800 . ?
C02R HB 0.9800 . ?
C02R C02U 1.524(6) . ?
C02S H02Z 0.9900 . ?
C02S HC 0.9900 . ?
C02T H02G 0.9800 . ?
C02T H02H 0.9800 . ?
C02T H02I 0.9800 . ?
C02V H02 0.9500 . ?
C02V C02X 1.383(6) . ?
C02V C035 1.383(7) . ?
C02W H02W 0.9500 . ?
C02X H1 0.9500 . ?
C02Y H2 0.9500 . ?
C02Y C03C 1.396(5) . ?
C02Z H3 0.9800 . ?
C02Z HD 0.9800 . ?
C02Z HE 0.9800 . ?
C02Z C036 1.510(6) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C032 H8 0.9800 . ?
C032 HF 0.9800 . ?
C032 HG 0.9800 . ?
C032 C03F 1.478(9) . ?
O033 H033 0.8400 . ?
O033 C03F 1.408(6) . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C035 H035 0.9500 . ?
C035 C03C 1.370(8) . ?
C038 H038 0.9500 . ?
C038 C03G 1.358(8) . ?
C039 H039 0.9500 . ?
C03A H03D 0.9500 . ?
C03C H03E 0.9500 . ?
C03D H03Z 0.9900 . ?
C03D HH 0.9900 . ?
C03D C03H 1.501(8) . ?
C03D C1 1.460(10) . ?
C03E H03F 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C03E C03I 1.433(9) . ?
C03F H9 1.0000 . ?
C03F C03P 1.479(10) . ?
C03G H03G 0.9500 . ?
C03H H03 1.0000 . ?
C03H C03J 1.497(8) . ?
C03I H03J 0.9900 . ?
C03I H03K 0.9900 . ?
C03J H7 0.9800 . ?
C03J HI 0.9800 . ?
C03J HJ 0.9800 . ?
C03K H03L 0.9800 . ?
C03K H03M 0.9800 . ?
C03K H03N 0.9800 . ?
C03L H03O 0.9800 . ?
C03L H03P 0.9800 . ?
C03L H03Q 0.9800 . ?
C03L C03M 1.451(11) . ?
C03M H03R 0.9900 . ?
C03M H03S 0.9900 . ?
C03M C03N 1.484(9) . ?
C03N H03T 0.9900 . ?
C03N H03U 0.9900 . ?
C03N C03O 1.565(10) . ?
C03O H03V 1.0000 . ?
C03O C03Q 1.481(9) . ?
C03P H10 0.9900 . ?
C03P HK 0.9900 . ?
C03P C03R 1.363(11) . ?
C03Q H03W 0.9800 . ?
C03Q H03X 0.9800 . ?
C03Q H03Y 0.9800 . ?
C03R H11 0.9900 . ?
C03R HL 0.9900 . ?
C03R C2 1.438(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.451(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
O009 P001 C01D 100.88(16) . . ?
O00N P001 O009 104.74(15) . . ?
O00N P001 C01D 102.78(16) . . ?
O00Q P001 O009 114.66(17) . . ?
O00Q P001 O00N 115.19(17) . . ?
O00Q P001 C01D 116.72(18) . . ?
O00B P002 O00G 103.61(15) . . ?
O00B P002 C037 101.86(16) . . ?
O00G P002 C037 101.82(16) . . ?
O00O P002 O00B 113.97(16) . . ?
O00O P002 O00G 115.73(17) . . ?
O00O P002 C037 117.8(2) . . ?
O00J P003 C022 103.61(16) . . ?
O00K P003 O00J 103.00(15) . . ?
O00K P003 C022 101.18(17) . . ?
O00L P003 O00J 113.95(15) . . ?
O00L P003 O00K 116.48(17) . . ?
O00L P003 C022 116.67(19) . . ?
O00A P004 C01N 103.57(15) . . ?
O00D P004 O00A 103.76(14) . . ?
O00D P004 C01N 101.34(15) . . ?
O00I P004 O00A 113.84(15) . . ?
O00I P004 O00D 115.72(16) . . ?
O00I P004 C01N 116.80(19) . . ?
O007 P005 O008 114.80(16) . . ?
O007 P005 O00E 114.44(17) . . ?
O007 P005 C01Z 116.24(17) . . ?
O008 P005 C01Z 103.60(15) . . ?
O00E P005 O008 104.36(14) . . ?
O00E P005 C01Z 101.74(15) . . ?
O00C P006 O00F 104.07(16) . . ?
O00C P006 C00U 101.62(17) . . ?
O00F P006 C00U 101.25(17) . . ?
O00H P006 O00C 115.90(18) . . ?
O00H P006 O00F 113.99(17) . . ?
O00H P006 C00U 117.9(2) . . ?
C018 O008 P005 123.4(2) . . ?
C00P O009 P001 122.9(2) . . ?
C01R O00A P004 122.1(2) . . ?
C012 O00B P002 124.0(2) . . ?
C013 O00C P006 121.4(2) . . ?
C023 O00D P004 122.1(2) . . ?
C02O O00E P005 124.3(2) . . ?
C02D O00F P006 123.7(2) . . ?
C03B O00G P002 120.8(2) . . ?
C01T O00J P003 120.2(2) . . ?
C016 O00K P003 123.3(2) . . ?
C02J O00M H00M 109.5 . . ?
C024 O00N P001 125.6(2) . . ?
C00Z C00P O009 118.0(3) . . ?
C01U C00P O009 116.6(3) . . ?
C01U C00P C00Z 125.4(3) . . ?
C015 C00R C00T 123.5(3) . . ?
C023 C00R C00T 118.6(3) . . ?
C023 C00R C015 117.9(3) . . ?
H00A C00S H00B 107.7 . . ?
C015 C00S H00A 108.8 . . ?
C015 C00S H00B 108.8 . . ?
C015 C00S C01M 113.9(3) . . ?
C01M C00S H00A 108.8 . . ?
C01M C00S H00B 108.8 . . ?
C00R C00T H00C 108.3 . . ?
C00R C00T H00D 108.3 . . ?
H00C C00T H00D 107.4 . . ?
C01S C00T C00R 116.1(3) . . ?
C01S C00T H00C 108.3 . . ?
C01S C00T H00D 108.3 . . ?
C02Q C00U P006 122.3(3) . . ?
C02Q C00U C030 120.0(4) . . ?
C030 C00U P006 117.7(3) . . ?
C00W C00V H00V 119.8 . . ?
C00W C00V C027 120.5(4) . . ?
C027 C00V H00V 119.8 . . ?
C00V C00W H00W 119.6 . . ?
C00V C00W C03A 120.8(4) . . ?
C03A C00W H00W 119.6 . . ?
C01R C00X C01G 120.3(3) . . ?
C01R C00X C01U 117.6(3) . . ?
C01U C00X C01G 122.1(3) . . ?
C01F C00Y C011 122.2(3) . . ?
C01T C00Y C011 120.6(3) . . ?
C01T C00Y C01F 117.0(3) . . ?
C00P C00Z C017 119.0(3) . . ?
C00P C00Z C01S 117.2(3) . . ?
C01S C00Z C017 123.7(3) . . ?
C03O O010 H010 109.5 . . ?
C00Y C011 H01N 108.5 . . ?
C00Y C011 H01P 108.5 . . ?
H01N C011 H01P 107.5 . . ?
C02C C011 C00Y 115.0(3) . . ?
C02C C011 H01N 108.5 . . ?
C02C C011 H01P 108.5 . . ?
C019 C012 O00B 116.3(3) . . ?
C01M C012 O00B 118.9(3) . . ?
C01M C012 C019 124.6(3) . . ?
C01W C013 O00C 118.5(4) . . ?
C036 C013 O00C 116.3(3) . . ?
C036 C013 C01W 125.0(3) . . ?
C01D C014 H014 120.0 . . ?
C01D C014 C01O 120.1(4) . . ?
C01O C014 H014 120.0 . . ?
C00R C015 C00S 123.6(3) . . ?
C03B C015 C00R 116.9(3) . . ?
C03B C015 C00S 119.5(3) . . ?
C02C C016 O00K 117.9(3) . . ?
C02F C016 O00K 115.9(3) . . ?
C02F C016 C02C 125.9(3) . . ?
C00Z C017 H01A 108.7 . . ?
C00Z C017 H01B 108.7 . . ?
C00Z C017 C01Y 114.1(3) . . ?
H01A C017 H01B 107.6 . . ?
C01Y C017 H01A 108.7 . . ?
C01Y C017 H01B 108.7 . . ?
C01K C018 O008 118.7(3) . . ?
C01K C018 C02I 125.2(3) . . ?
C02I C018 O008 115.9(3) . . ?
C012 C019 C01P 120.5(3) . . ?
C01E C019 C012 116.5(3) . . ?
C01E C019 C01P 123.1(3) . . ?
H01R C01A H01S 107.6 . . ?
C01F C01A H01R 108.7 . . ?
C01F C01A H01S 108.7 . . ?
C01K C01A H01R 108.7 . . ?
C01K C01A H01S 108.7 . . ?
C01K C01A C01F 114.4(3) . . ?
C01D C01B H01C 120.0 . . ?
C02L C01B H01C 120.0 . . ?
C02L C01B C01D 120.0(4) . . ?
C020 C01C C01X 121.3(4) . . ?
C03B C01C C01X 121.2(4) . . ?
C03B C01C C020 117.5(4) . . ?
C014 C01D P001 119.1(3) . . ?
C014 C01D C01B 119.5(4) . . ?
C01B C01D P001 121.4(3) . . ?
C019 C01E C021 120.9(3) . . ?
C024 C01E C019 119.1(3) . . ?
C024 C01E C021 119.9(3) . . ?
C00Y C01F C01A 123.1(3) . . ?
C02O C01F C00Y 117.0(3) . . ?
C02O C01F C01A 119.9(3) . . ?
C00X C01G H01D 109.5 . . ?
C00X C01G H01E 109.5 . . ?
C00X C01G H01F 109.5 . . ?
H01D C01G H01E 109.5 . . ?
H01D C01G H01F 109.5 . . ?
H01E C01G H01F 109.5 . . ?
C02K C01H C028 121.8(3) . . ?
C02K C01H C02O 117.3(3) . . ?
C02O C01H C028 120.9(3) . . ?
C02B C01I H01T 119.8 . . ?
C02B C01I C030 120.4(5) . . ?
C030 C01I H01T 119.8 . . ?
C01K C01J C02S 123.1(3) . . ?
C02D C01J C01K 117.3(3) . . ?
C02D C01J C02S 119.6(3) . . ?
C018 C01K C01A 119.2(3) . . ?
C018 C01K C01J 117.2(3) . . ?
C01J C01K C01A 123.6(3) . . ?
C01N C01L H01L 120.2 . . ?
C01N C01L C031 119.6(4) . . ?
C031 C01L H01L 120.2 . . ?
C012 C01M C00S 118.8(3) . . ?
C012 C01M C01Y 117.8(3) . . ?
C01Y C01M C00S 123.3(3) . . ?
C01L C01N P004 118.4(3) . . ?
C01L C01N C01Q 119.9(3) . . ?
C01Q C01N P004 121.5(3) . . ?
C014 C01O H01O 119.9 . . ?
C02W C01O C014 120.2(4) . . ?
C02W C01O H01O 119.9 . . ?
C019 C01P H01G 109.5 . . ?
C019 C01P H01H 109.5 . . ?
C019 C01P H01I 109.5 . . ?
H01G C01P H01H 109.5 . . ?
H01G C01P H01I 109.5 . . ?
H01H C01P H01I 109.5 . . ?
C01N C01Q H01Q 120.3 . . ?
C026 C01Q C01N 119.4(4) . . ?
C026 C01Q H01Q 120.3 . . ?
C00X C01R O00A 116.0(3) . . ?
C00X C01R C01S 124.8(3) . . ?
C01S C01R O00A 119.1(3) . . ?
C00Z C01S C00T 122.4(3) . . ?
C01R C01S C00T 120.1(3) . . ?
C01R C01S C00Z 117.5(3) . . ?
C00Y C01T O00J 118.1(3) . . ?
C00Y C01T C02K 125.7(3) . . ?
C02K C01T O00J 116.0(3) . . ?
C00P C01U C00X 117.3(3) . . ?
C00P C01U C02T 121.9(3) . . ?
C00X C01U C02T 120.8(3) . . ?
C02P C01V H01V 120.2 . . ?
C02P C01V C037 119.5(4) . . ?
C037 C01V H01V 120.2 . . ?
C013 C01W C02C 117.6(4) . . ?
C013 C01W C02S 119.5(3) . . ?
C02C C01W C02S 122.9(3) . . ?
C01C C01X H01J 109.5 . . ?
C01C C01X H01K 109.5 . . ?
C01C C01X H01M 109.5 . . ?
H01J C01X H01K 109.5 . . ?
H01J C01X H01M 109.5 . . ?
H01K C01X H01M 109.5 . . ?
C01M C01Y C017 123.3(3) . . ?
C024 C01Y C017 120.0(3) . . ?
C024 C01Y C01M 116.7(3) . . ?
C027 C01Z P005 120.7(3) . . ?
C02M C01Z P005 118.1(3) . . ?
C02M C01Z C027 121.2(4) . . ?
C01C C020 C02A 122.7(4) . . ?
C023 C020 C01C 117.2(4) . . ?
C023 C020 C02A 120.0(4) . . ?
C01E C021 H02A 109.5 . . ?
C01E C021 H02B 109.5 . . ?
C01E C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C02X C022 P003 117.8(3) . . ?
C02Y C022 P003 122.0(3) . . ?
C02Y C022 C02X 120.0(4) . . ?
C00R C023 O00D 119.4(3) . . ?
C00R C023 C020 125.1(3) . . ?
C020 C023 O00D 115.3(3) . . ?
C01E C024 O00N 116.9(3) . . ?
C01E C024 C01Y 125.1(3) . . ?
C01Y C024 O00N 117.8(3) . . ?
C026 C025 H025 119.8 . . ?
C031 C025 H025 119.8 . . ?
C031 C025 C026 120.4(4) . . ?
C01Q C026 H026 119.9 . . ?
C025 C026 C01Q 120.2(4) . . ?
C025 C026 H026 119.9 . . ?
C00V C027 H027 120.7 . . ?
C01Z C027 C00V 118.5(4) . . ?
C01Z C027 H027 120.7 . . ?
C01H C028 H02J 109.5 . . ?
C01H C028 H02K 109.5 . . ?
C01H C028 H02M 109.5 . . ?
H02J C028 H02K 109.5 . . ?
H02J C028 H02M 109.5 . . ?
H02K C028 H02M 109.5 . . ?
C037 C029 H029 119.8 . . ?
C03G C029 H029 119.8 . . ?
C03G C029 C037 120.4(4) . . ?
C020 C02A H02D 109.5 . . ?
C020 C02A H02E 109.5 . . ?
C020 C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C01I C02B H02N 120.0 . . ?
C01I C02B C039 120.1(4) . . ?
C039 C02B H02N 120.0 . . ?
C016 C02C C011 119.6(3) . . ?
C016 C02C C01W 116.3(3) . . ?
C01W C02C C011 124.0(3) . . ?
C01J C02D O00F 118.4(3) . . ?
C02U C02D O00F 116.1(3) . . ?
C02U C02D C01J 125.4(3) . . ?
H02O C02E H02Q 109.5 . . ?
H02O C02E H02R 109.5 . . ?
H02Q C02E H02R 109.5 . . ?
C02F C02E H02O 109.5 . . ?
C02F C02E H02Q 109.5 . . ?
C02F C02E H02R 109.5 . . ?
C016 C02F C02E 119.8(4) . . ?
C016 C02F C036 117.8(4) . . ?
C036 C02F C02E 122.5(4) . . ?
H02S C02G H02T 109.5 . . ?
H02S C02G H02U 109.5 . . ?
H02T C02G H02U 109.5 . . ?
C02K C02G H02S 109.5 . . ?
C02K C02G H02T 109.5 . . ?
C02K C02G H02U 109.5 . . ?
C03H O02H H6 109.5 . . ?
C018 C02I C02U 116.7(3) . . ?
C018 C02I C034 121.1(4) . . ?
C02U C02I C034 122.2(4) . . ?
O00M C02J H4 107.5 . . ?
O00M C02J C02N 107.6(4) . . ?
O00M C02J C03K 113.9(5) . . ?
C02N C02J H4 107.5 . . ?
C02N C02J C03K 112.6(4) . . ?
C03K C02J H4 107.5 . . ?
C01H C02K C02G 121.5(3) . . ?
C01T C02K C01H 117.6(3) . . ?
C01T C02K C02G 120.8(3) . . ?
C01B C02L H02L 120.0 . . ?
C01B C02L C02W 120.0(4) . . ?
C02W C02L H02L 120.0 . . ?
C01Z C02M H02V 120.3 . . ?
C01Z C02M C03A 119.5(4) . . ?
C03A C02M H02V 120.3 . . ?
C02J C02N H5 109.0 . . ?
C02J C02N H 109.0 . . ?
C02J C02N C03I 112.8(4) . . ?
H5 C02N H 107.8 . . ?
C03I C02N H5 109.0 . . ?
C03I C02N H 109.0 . . ?
C01F C02O O00E 117.9(3) . . ?
C01F C02O C01H 125.2(3) . . ?
C01H C02O O00E 116.8(3) . . ?
C01V C02P H02P 119.8 . . ?
C038 C02P C01V 120.5(5) . . ?
C038 C02P H02P 119.8 . . ?
C00U C02Q H02X 120.2 . . ?
C00U C02Q C039 119.7(5) . . ?
C039 C02Q H02X 120.2 . . ?
H02Y C02R HA 109.5 . . ?
H02Y C02R HB 109.5 . . ?
HA C02R HB 109.5 . . ?
C02U C02R H02Y 109.5 . . ?
C02U C02R HA 109.5 . . ?
C02U C02R HB 109.5 . . ?
C01J C02S C01W 114.5(3) . . ?
C01J C02S H02Z 108.6 . . ?
C01J C02S HC 108.6 . . ?
C01W C02S H02Z 108.6 . . ?
C01W C02S HC 108.6 . . ?
H02Z C02S HC 107.6 . . ?
C01U C02T H02G 109.5 . . ?
C01U C02T H02H 109.5 . . ?
C01U C02T H02I 109.5 . . ?
H02G C02T H02H 109.5 . . ?
H02G C02T H02I 109.5 . . ?
H02H C02T H02I 109.5 . . ?
C02D C02U C02I 118.1(4) . . ?
C02D C02U C02R 120.9(3) . . ?
C02I C02U C02R 121.0(3) . . ?
C02X C02V H02 119.9 . . ?
C02X C02V C035 120.1(5) . . ?
C035 C02V H02 119.9 . . ?
C01O C02W C02L 120.3(4) . . ?
C01O C02W H02W 119.8 . . ?
C02L C02W H02W 119.8 . . ?
C022 C02X H1 120.2 . . ?
C02V C02X C022 119.7(4) . . ?
C02V C02X H1 120.2 . . ?
C022 C02Y H2 120.1 . . ?
C022 C02Y C03C 119.8(4) . . ?
C03C C02Y H2 120.1 . . ?
H3 C02Z HD 109.5 . . ?
H3 C02Z HE 109.5 . . ?
HD C02Z HE 109.5 . . ?
C036 C02Z H3 109.5 . . ?
C036 C02Z HD 109.5 . . ?
C036 C02Z HE 109.5 . . ?
C00U C030 C01I 119.2(5) . . ?
C00U C030 H030 120.4 . . ?
C01I C030 H030 120.4 . . ?
C01L C031 H031 119.8 . . ?
C025 C031 C01L 120.5(4) . . ?
C025 C031 H031 119.8 . . ?
H8 C032 HF 109.5 . . ?
H8 C032 HG 109.5 . . ?
HF C032 HG 109.5 . . ?
C03F C032 H8 109.5 . . ?
C03F C032 HF 109.5 . . ?
C03F C032 HG 109.5 . . ?
C03F O033 H033 109.5 . . ?
C02I C034 H03A 109.5 . . ?
C02I C034 H03B 109.5 . . ?
C02I C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C02V C035 H035 119.8 . . ?
C03C C035 C02V 120.4(4) . . ?
C03C C035 H035 119.8 . . ?
C013 C036 C02F 117.3(4) . . ?
C013 C036 C02Z 119.9(4) . . ?
C02F C036 C02Z 122.7(4) . . ?
C01V C037 P002 121.9(3) . . ?
C029 C037 P002 118.9(3) . . ?
C029 C037 C01V 119.1(4) . . ?
C02P C038 H038 119.9 . . ?
C03G C038 C02P 120.1(4) . . ?
C03G C038 H038 119.9 . . ?
C02B C039 C02Q 120.6(5) . . ?
C02B C039 H039 119.7 . . ?
C02Q C039 H039 119.7 . . ?
C00W C03A C02M 119.5(4) . . ?
C00W C03A H03D 120.2 . . ?
C02M C03A H03D 120.2 . . ?
C015 C03B O00G 118.2(3) . . ?
C01C C03B O00G 116.3(3) . . ?
C01C C03B C015 125.4(3) . . ?
C02Y C03C H03E 120.0 . . ?
C035 C03C C02Y 120.0(4) . . ?
C035 C03C H03E 120.0 . . ?
H03Z C03D HH 107.3 . . ?
C03H C03D H03Z 108.2 . . ?
C03H C03D HH 108.2 . . ?
C1 C03D H03Z 108.2 . . ?
C1 C03D HH 108.2 . . ?
C1 C03D C03H 116.5(6) . . ?
H03F C03E H03H 109.5 . . ?
H03F C03E H03I 109.5 . . ?
H03H C03E H03I 109.5 . . ?
C03I C03E H03F 109.5 . . ?
C03I C03E H03H 109.5 . . ?
C03I C03E H03I 109.5 . . ?
C032 C03F H9 107.5 . . ?
C032 C03F C03P 116.5(7) . . ?
O033 C03F C032 109.7(5) . . ?
O033 C03F H9 107.5 . . ?
O033 C03F C03P 108.0(7) . . ?
C03P C03F H9 107.5 . . ?
C029 C03G H03G 119.8 . . ?
C038 C03G C029 120.3(4) . . ?
C038 C03G H03G 119.8 . . ?
O02H C03H C03D 107.1(5) . . ?
O02H C03H H03 109.2 . . ?
O02H C03H C03J 106.3(5) . . ?
C03D C03H H03 109.2 . . ?
C03J C03H C03D 115.7(6) . . ?
C03J C03H H03 109.2 . . ?
C02N C03I H03J 108.8 . . ?
C02N C03I H03K 108.8 . . ?
C03E C03I C02N 114.0(6) . . ?
C03E C03I H03J 108.8 . . ?
C03E C03I H03K 108.8 . . ?
H03J C03I H03K 107.6 . . ?
C03H C03J H7 109.5 . . ?
C03H C03J HI 109.5 . . ?
C03H C03J HJ 109.5 . . ?
H7 C03J HI 109.5 . . ?
H7 C03J HJ 109.5 . . ?
HI C03J HJ 109.5 . . ?
C02J C03K H03L 109.5 . . ?
C02J C03K H03M 109.5 . . ?
C02J C03K H03N 109.5 . . ?
H03L C03K H03M 109.5 . . ?
H03L C03K H03N 109.5 . . ?
H03M C03K H03N 109.5 . . ?
H03O C03L H03P 109.5 . . ?
H03O C03L H03Q 109.5 . . ?
H03P C03L H03Q 109.5 . . ?
C03M C03L H03O 109.5 . . ?
C03M C03L H03P 109.5 . . ?
C03M C03L H03Q 109.5 . . ?
C03L C03M H03R 109.2 . . ?
C03L C03M H03S 109.2 . . ?
C03L C03M C03N 112.2(7) . . ?
H03R C03M H03S 107.9 . . ?
C03N C03M H03R 109.2 . . ?
C03N C03M H03S 109.2 . . ?
C03M C03N H03T 108.0 . . ?
C03M C03N H03U 108.0 . . ?
C03M C03N C03O 117.3(7) . . ?
H03T C03N H03U 107.2 . . ?
C03O C03N H03T 108.0 . . ?
C03O C03N H03U 108.0 . . ?
O010 C03O C03N 109.7(5) . . ?
O010 C03O H03V 108.9 . . ?
O010 C03O C03Q 111.7(7) . . ?
C03N C03O H03V 108.9 . . ?
C03Q C03O C03N 108.7(6) . . ?
C03Q C03O H03V 108.9 . . ?
C03F C03P H10 106.6 . . ?
C03F C03P HK 106.6 . . ?
H10 C03P HK 106.5 . . ?
C03R C03P C03F 123.0(8) . . ?
C03R C03P H10 106.6 . . ?
C03R C03P HK 106.6 . . ?
C03O C03Q H03W 109.5 . . ?
C03O C03Q H03X 109.5 . . ?
C03O C03Q H03Y 109.5 . . ?
H03W C03Q H03X 109.5 . . ?
H03W C03Q H03Y 109.5 . . ?
H03X C03Q H03Y 109.5 . . ?
C03P C03R H11 105.5 . . ?
C03P C03R HL 105.5 . . ?
C03P C03R C2 127.2(10) . . ?
H11 C03R HL 106.1 . . ?
C2 C03R H11 105.5 . . ?
C2 C03R HL 105.5 . . ?
C03R C2 H2A 109.5 . . ?
C03R C2 H2B 109.5 . . ?
C03R C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03D C1 H1A 108.6 . . ?
C03D C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C3 C1 C03D 114.8(8) . . ?
C3 C1 H1A 108.6 . . ?
C3 C1 H1B 108.6 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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 O009 C00P C00Z -86.9(4) . . . . ?
P001 O009 C00P C01U 96.9(3) . . . . ?
P001 O00N C024 C01E -100.6(4) . . . . ?
P001 O00N C024 C01Y 84.6(4) . . . . ?
P002 O00B C012 C019 100.2(4) . . . . ?
P002 O00B C012 C01M -84.7(4) . . . . ?
P002 O00G C03B C015 85.4(4) . . . . ?
P002 O00G C03B C01C -98.7(4) . . . . ?
P003 O00J C01T C00Y -84.7(4) . . . . ?
P003 O00J C01T C02K 100.0(3) . . . . ?
P003 O00K C016 C02C 85.5(4) . . . . ?
P003 O00K C016 C02F -100.6(4) . . . . ?
P003 C022 C02X C02V 175.9(4) . . . . ?
P003 C022 C02Y C03C -175.7(4) . . . . ?
P004 O00A C01R C00X -101.6(3) . . . . ?
P004 O00A C01R C01S 82.4(4) . . . . ?
P004 O00D C023 C00R -84.6(4) . . . . ?
P004 O00D C023 C020 100.8(4) . . . . ?
P004 C01N C01Q C026 175.2(4) . . . . ?
P005 O008 C018 C01K -84.9(4) . . . . ?
P005 O008 C018 C02I 100.1(4) . . . . ?
P005 O00E C02O C01F 84.4(4) . . . . ?
P005 O00E C02O C01H -99.5(4) . . . . ?
P005 C01Z C027 C00V -178.1(3) . . . . ?
P005 C01Z C02M C03A 177.8(3) . . . . ?
P006 O00C C013 C01W -84.8(4) . . . . ?
P006 O00C C013 C036 99.0(4) . . . . ?
P006 O00F C02D C01J 83.7(4) . . . . ?
P006 O00F C02D C02U -101.0(4) . . . . ?
P006 C00U C02Q C039 -175.4(4) . . . . ?
P006 C00U C030 C01I 175.5(4) . . . . ?
O007 P005 O008 C018 -39.6(3) . . . . ?
O007 P005 O00E C02O 39.2(3) . . . . ?
O007 P005 C01Z C027 -172.5(3) . . . . ?
O007 P005 C01Z C02M 9.7(4) . . . . ?
O008 P005 O00E C02O -87.1(3) . . . . ?
O008 P005 C01Z C027 -45.6(4) . . . . ?
O008 P005 C01Z C02M 136.6(3) . . . . ?
O008 C018 C01K C01A 6.5(5) . . . . ?
O008 C018 C01K C01J -170.5(3) . . . . ?
O008 C018 C02I C02U 172.6(3) . . . . ?
O008 C018 C02I C034 -8.8(6) . . . . ?
O009 P001 O00N C024 -84.5(3) . . . . ?
O009 P001 C01D C014 113.1(3) . . . . ?
O009 P001 C01D C01B -64.5(4) . . . . ?
O009 C00P C00Z C017 6.9(5) . . . . ?
O009 C00P C00Z C01S -171.7(3) . . . . ?
O009 C00P C01U C00X 173.0(3) . . . . ?
O009 C00P C01U C02T -6.3(6) . . . . ?
O00A P004 O00D C023 91.5(3) . . . . ?
O00A P004 C01N C01L -71.7(4) . . . . ?
O00A P004 C01N C01Q 113.3(3) . . . . ?
O00A C01R C01S C00T -5.3(5) . . . . ?
O00A C01R C01S C00Z 172.1(3) . . . . ?
O00B P002 O00G C03B -89.3(3) . . . . ?
O00B P002 C037 C01V -87.7(4) . . . . ?
O00B P002 C037 C029 88.1(4) . . . . ?
O00B C012 C019 C01E 169.8(3) . . . . ?
O00B C012 C019 C01P -10.8(6) . . . . ?
O00B C012 C01M C00S 7.2(5) . . . . ?
O00B C012 C01M C01Y -170.4(3) . . . . ?
O00C P006 O00F C02D -88.5(3) . . . . ?
O00C P006 C00U C02Q -15.0(4) . . . . ?
O00C P006 C00U C030 166.6(4) . . . . ?
O00C C013 C01W C02C -173.3(3) . . . . ?
O00C C013 C01W C02S 4.3(5) . . . . ?
O00C C013 C036 C02F 175.9(4) . . . . ?
O00C C013 C036 C02Z -1.1(6) . . . . ?
O00D P004 O00A C01R -89.2(3) . . . . ?
O00D P004 C01N C01L -179.0(3) . . . . ?
O00D P004 C01N C01Q 6.0(4) . . . . ?
O00E P005 O008 C018 86.4(3) . . . . ?
O00E P005 C01Z C027 62.5(4) . . . . ?
O00E P005 C01Z C02M -115.3(3) . . . . ?
O00F P006 O00C C013 89.4(3) . . . . ?
O00F P006 C00U C02Q 92.1(4) . . . . ?
O00F P006 C00U C030 -86.3(4) . . . . ?
O00F C02D C02U C02I -170.2(4) . . . . ?
O00F C02D C02U C02R 9.5(6) . . . . ?
O00G P002 O00B C012 88.0(3) . . . . ?
O00G P002 C037 C01V 19.1(4) . . . . ?
O00G P002 C037 C029 -165.1(3) . . . . ?
O00H P006 O00C C013 -36.6(4) . . . . ?
O00H P006 O00F C02D 38.7(3) . . . . ?
O00H P006 C00U C02Q -142.8(4) . . . . ?
O00H P006 C00U C030 38.7(4) . . . . ?
O00I P004 O00A C01R 37.4(3) . . . . ?
O00I P004 O00D C023 -34.0(3) . . . . ?
O00I P004 C01N C01L 54.3(4) . . . . ?
O00I P004 C01N C01Q -120.7(4) . . . . ?
O00J P003 O00K C016 -91.6(3) . . . . ?
O00J P003 C022 C02X 76.6(4) . . . . ?
O00J P003 C022 C02Y -108.6(4) . . . . ?
O00J C01T C02K C01H 171.9(3) . . . . ?
O00J C01T C02K C02G -8.9(5) . . . . ?
O00K P003 O00J C01T 90.0(3) . . . . ?
O00K P003 C022 C02X -176.9(3) . . . . ?
O00K P003 C022 C02Y -2.1(4) . . . . ?
O00K C016 C02C C011 -5.6(5) . . . . ?
O00K C016 C02C C01W 171.7(3) . . . . ?
O00K C016 C02F C02E 10.4(6) . . . . ?
O00K C016 C02F C036 -169.3(4) . . . . ?
O00L P003 O00J C01T -37.1(3) . . . . ?
O00L P003 O00K C016 33.9(3) . . . . ?
O00L P003 C022 C02X -49.4(4) . . . . ?
O00L P003 C022 C02Y 125.4(4) . . . . ?
O00M C02J C02N C03I -56.7(6) . . . . ?
O00N P001 O009 C00P 86.1(3) . . . . ?
O00N P001 C01D C014 -138.9(3) . . . . ?
O00N P001 C01D C01B 43.6(4) . . . . ?
O00O P002 O00B C012 -38.6(3) . . . . ?
O00O P002 O00G C03B 36.1(3) . . . . ?
O00O P002 C037 C01V 146.8(3) . . . . ?
O00O P002 C037 C029 -37.3(4) . . . . ?
C00P C00Z C017 C01Y 88.6(4) . . . . ?
C00P C00Z C01S C00T 176.5(3) . . . . ?
C00P C00Z C01S C01R -0.9(5) . . . . ?
O00Q P001 O009 C00P -41.1(3) . . . . ?
O00Q P001 O00N C024 42.4(3) . . . . ?
O00Q P001 C01D C014 -11.8(4) . . . . ?
O00Q P001 C01D C01B 170.6(3) . . . . ?
C00R C00T C01S C00Z 95.7(4) . . . . ?
C00R C00T C01S C01R -87.0(4) . . . . ?
C00R C015 C03B O00G 173.2(3) . . . . ?
C00R C015 C03B C01C -2.3(6) . . . . ?
C00S C015 C03B O00G -3.9(5) . . . . ?
C00S C015 C03B C01C -179.5(4) . . . . ?
C00S C01M C01Y C017 1.0(5) . . . . ?
C00S C01M C01Y C024 -177.2(3) . . . . ?
C00T C00R C015 C00S 1.8(5) . . . . ?
C00T C00R C015 C03B -175.2(3) . . . . ?
C00T C00R C023 O00D 4.4(5) . . . . ?
C00T C00R C023 C020 178.4(4) . . . . ?
C00U P006 O00C C013 -165.7(3) . . . . ?
C00U P006 O00F C02D 166.4(3) . . . . ?
C00U C02Q C039 C02B -0.9(9) . . . . ?
C00V C00W C03A C02M 0.5(7) . . . . ?
C00W C00V C027 C01Z 0.8(6) . . . . ?
C00X C01R C01S C00T 179.0(4) . . . . ?
C00X C01R C01S C00Z -3.6(6) . . . . ?
C00Y C011 C02C C016 -86.1(4) . . . . ?
C00Y C011 C02C C01W 96.8(4) . . . . ?
C00Y C01F C02O O00E 172.3(3) . . . . ?
C00Y C01F C02O C01H -3.4(6) . . . . ?
C00Y C01T C02K C01H -2.9(6) . . . . ?
C00Y C01T C02K C02G 176.2(4) . . . . ?
C00Z C00P C01U C00X -2.8(6) . . . . ?
C00Z C00P C01U C02T 177.8(4) . . . . ?
C00Z C017 C01Y C01M 95.7(4) . . . . ?
C00Z C017 C01Y C024 -86.1(4) . . . . ?
C011 C00Y C01F C01A 0.8(5) . . . . ?
C011 C00Y C01F C02O -176.8(3) . . . . ?
C011 C00Y C01T O00J 5.3(5) . . . . ?
C011 C00Y C01T C02K -179.9(4) . . . . ?
C012 C019 C01E C021 -178.4(4) . . . . ?
C012 C019 C01E C024 1.2(6) . . . . ?
C012 C01M C01Y C017 178.6(3) . . . . ?
C012 C01M C01Y C024 0.3(5) . . . . ?
C013 C01W C02C C011 175.5(3) . . . . ?
C013 C01W C02C C016 -1.6(5) . . . . ?
C013 C01W C02S C01J 89.6(4) . . . . ?
C014 C01O C02W C02L 0.0(7) . . . . ?
C015 C00R C00T C01S -95.8(4) . . . . ?
C015 C00R C023 O00D -172.3(3) . . . . ?
C015 C00R C023 C020 1.8(6) . . . . ?
C015 C00S C01M C012 86.1(4) . . . . ?
C015 C00S C01M C01Y -96.3(4) . . . . ?
C016 C02F C036 C013 -3.1(6) . . . . ?
C016 C02F C036 C02Z 173.8(4) . . . . ?
C017 C00Z C01S C00T -2.1(6) . . . . ?
C017 C00Z C01S C01R -179.4(3) . . . . ?
C017 C01Y C024 O00N -8.1(5) . . . . ?
C017 C01Y C024 C01E 177.5(4) . . . . ?
C018 C02I C02U C02D -2.2(6) . . . . ?
C018 C02I C02U C02R 178.1(4) . . . . ?
C019 C012 C01M C00S -178.0(4) . . . . ?
C019 C012 C01M C01Y 4.3(6) . . . . ?
C019 C01E C024 O00N -171.0(3) . . . . ?
C019 C01E C024 C01Y 3.4(6) . . . . ?
C01A C01F C02O O00E -5.4(5) . . . . ?
C01A C01F C02O C01H 178.9(3) . . . . ?
C01B C02L C02W C01O -0.8(7) . . . . ?
C01C C020 C023 O00D 170.5(4) . . . . ?
C01C C020 C023 C00R -3.8(6) . . . . ?
C01D P001 O009 C00P -167.4(3) . . . . ?
C01D P001 O00N C024 170.4(3) . . . . ?
C01D C014 C01O C02W 0.4(7) . . . . ?
C01D C01B C02L C02W 1.0(6) . . . . ?
C01F C00Y C011 C02C -95.4(4) . . . . ?
C01F C00Y C01T O00J -171.2(3) . . . . ?
C01F C00Y C01T C02K 3.5(6) . . . . ?
C01F C01A C01K C018 87.6(4) . . . . ?
C01F C01A C01K C01J -95.7(4) . . . . ?
C01G C00X C01R O00A 8.8(6) . . . . ?
C01G C00X C01R C01S -175.5(4) . . . . ?
C01G C00X C01U C00P 178.7(4) . . . . ?
C01G C00X C01U C02T -1.9(6) . . . . ?
C01I C02B C039 C02Q -1.2(9) . . . . ?
C01J C02D C02U C02I 4.8(6) . . . . ?
C01J C02D C02U C02R -175.6(4) . . . . ?
C01K C018 C02I C02U -2.1(6) . . . . ?
C01K C018 C02I C034 176.6(4) . . . . ?
C01K C01A C01F C00Y 94.2(4) . . . . ?
C01K C01A C01F C02O -88.2(4) . . . . ?
C01K C01J C02D O00F 172.1(3) . . . . ?
C01K C01J C02D C02U -2.8(6) . . . . ?
C01K C01J C02S C01W 95.3(4) . . . . ?
C01L C01N C01Q C026 0.3(7) . . . . ?
C01M C00S C015 C00R 92.2(4) . . . . ?
C01M C00S C015 C03B -90.8(4) . . . . ?
C01M C012 C019 C01E -5.1(6) . . . . ?
C01M C012 C019 C01P 174.3(4) . . . . ?
C01M C01Y C024 O00N 170.2(3) . . . . ?
C01M C01Y C024 C01E -4.2(6) . . . . ?
C01N P004 O00A C01R 165.2(3) . . . . ?
C01N P004 O00D C023 -161.3(3) . . . . ?
C01N C01L C031 C025 0.0(7) . . . . ?
C01N C01Q C026 C025 -0.2(7) . . . . ?
C01O C014 C01D P001 -177.8(3) . . . . ?
C01O C014 C01D C01B -0.2(6) . . . . ?
C01P C019 C01E C021 2.2(7) . . . . ?
C01P C019 C01E C024 -178.2(4) . . . . ?
C01R C00X C01U C00P -1.6(6) . . . . ?
C01R C00X C01U C02T 177.7(4) . . . . ?
C01S C00Z C017 C01Y -92.9(4) . . . . ?
C01T C00Y C011 C02C 88.2(4) . . . . ?
C01T C00Y C01F C01A 177.3(3) . . . . ?
C01T C00Y C01F C02O -0.3(5) . . . . ?
C01U C00P C00Z C017 -177.3(4) . . . . ?
C01U C00P C00Z C01S 4.1(6) . . . . ?
C01U C00X C01R O00A -170.9(3) . . . . ?
C01U C00X C01R C01S 4.9(6) . . . . ?
C01V C02P C038 C03G 0.8(9) . . . . ?
C01W C013 C036 C02F 0.0(6) . . . . ?
C01W C013 C036 C02Z -177.0(4) . . . . ?
C01X C01C C020 C023 -174.9(4) . . . . ?
C01X C01C C020 C02A 2.9(7) . . . . ?
C01X C01C C03B O00G 2.2(6) . . . . ?
C01X C01C C03B C015 177.8(4) . . . . ?
C01Z P005 O008 C018 -167.4(3) . . . . ?
C01Z P005 O00E C02O 165.3(3) . . . . ?
C01Z C02M C03A C00W -0.1(7) . . . . ?
C020 C01C C03B O00G -175.3(4) . . . . ?
C020 C01C C03B C015 0.3(6) . . . . ?
C021 C01E C024 O00N 8.6(6) . . . . ?
C021 C01E C024 C01Y -177.0(4) . . . . ?
C022 P003 O00J C01T -164.9(3) . . . . ?
C022 P003 O00K C016 161.4(3) . . . . ?
C022 C02Y C03C C035 0.4(8) . . . . ?
C023 C00R C00T C01S 87.7(4) . . . . ?
C023 C00R C015 C00S 178.3(3) . . . . ?
C023 C00R C015 C03B 1.3(5) . . . . ?
C026 C025 C031 C01L 0.0(8) . . . . ?
C027 C00V C00W C03A -0.8(6) . . . . ?
C027 C01Z C02M C03A 0.1(6) . . . . ?
C028 C01H C02K C01T 178.9(4) . . . . ?
C028 C01H C02K C02G -0.2(6) . . . . ?
C028 C01H C02O O00E 8.5(5) . . . . ?
C028 C01H C02O C01F -175.8(4) . . . . ?
C02A C020 C023 O00D -7.4(6) . . . . ?
C02A C020 C023 C00R 178.4(4) . . . . ?
C02B C01I C030 C00U 0.9(8) . . . . ?
C02C C016 C02F C02E -176.2(4) . . . . ?
C02C C016 C02F C036 4.1(6) . . . . ?
C02C C01W C02S C01J -92.9(4) . . . . ?
C02D C01J C01K C018 -1.6(5) . . . . ?
C02D C01J C01K C01A -178.4(3) . . . . ?
C02D C01J C02S C01W -86.6(4) . . . . ?
C02E C02F C036 C013 177.2(4) . . . . ?
C02E C02F C036 C02Z -5.9(7) . . . . ?
C02F C016 C02C C011 -178.9(4) . . . . ?
C02F C016 C02C C01W -1.6(6) . . . . ?
C02I C018 C01K C01A -179.0(4) . . . . ?
C02I C018 C01K C01J 4.1(6) . . . . ?
C02J C02N C03I C03E -157.9(7) . . . . ?
C02K C01H C02O O00E -171.8(3) . . . . ?
C02K C01H C02O C01F 4.0(6) . . . . ?
C02L C01B C01D P001 177.0(3) . . . . ?
C02L C01B C01D C014 -0.6(6) . . . . ?
C02M C01Z C027 C00V -0.4(6) . . . . ?
C02O C01H C02K C01T -0.8(5) . . . . ?
C02O C01H C02K C02G -179.9(4) . . . . ?
C02P C01V C037 P002 175.5(4) . . . . ?
C02P C01V C037 C029 -0.4(7) . . . . ?
C02P C038 C03G C029 0.3(8) . . . . ?
C02Q C00U C030 C01I -3.0(7) . . . . ?
C02S C01J C01K C018 176.5(3) . . . . ?
C02S C01J C01K C01A -0.3(6) . . . . ?
C02S C01J C02D O00F -6.1(5) . . . . ?
C02S C01J C02D C02U 179.1(4) . . . . ?
C02S C01W C02C C011 -2.0(6) . . . . ?
C02S C01W C02C C016 -179.2(3) . . . . ?
C02V C035 C03C C02Y 0.3(8) . . . . ?
C02X C022 C02Y C03C -1.0(7) . . . . ?
C02X C02V C035 C03C -0.3(8) . . . . ?
C02Y C022 C02X C02V 1.0(7) . . . . ?
C030 C00U C02Q C039 3.0(8) . . . . ?
C030 C01I C02B C039 1.2(8) . . . . ?
C031 C01L C01N P004 -175.2(4) . . . . ?
C031 C01L C01N C01Q -0.1(7) . . . . ?
C031 C025 C026 C01Q 0.1(8) . . . . ?
C032 C03F C03P C03R 88.2(12) . . . . ?
O033 C03F C03P C03R -147.9(11) . . . . ?
C034 C02I C02U C02D 179.1(4) . . . . ?
C034 C02I C02U C02R -0.6(7) . . . . ?
C035 C02V C02X C022 -0.3(8) . . . . ?
C036 C013 C01W C02C 2.5(6) . . . . ?
C036 C013 C01W C02S -179.9(4) . . . . ?
C037 P002 O00B C012 -166.5(3) . . . . ?
C037 P002 O00G C03B 165.2(3) . . . . ?
C037 C01V C02P C038 -0.7(8) . . . . ?
C037 C029 C03G C038 -1.4(8) . . . . ?
C03B C01C C020 C023 2.6(6) . . . . ?
C03B C01C C020 C02A -179.6(4) . . . . ?
C03F C03P C03R C2 170.8(10) . . . . ?
C03G C029 C037 P002 -174.5(4) . . . . ?
C03G C029 C037 C01V 1.4(7) . . . . ?
C03H C03D C1 C3 178.6(10) . . . . ?
C03K C02J C02N C03I 177.1(5) . . . . ?
C03L C03M C03N C03O 167.7(8) . . . . ?
C03M C03N C03O O010 -58.8(9) . . . . ?
C03M C03N C03O C03Q 178.9(8) . . . . ?
C1 C03D C03H O02H -164.8(7) . . . . ?
C1 C03D C03H C03J 76.9(9) . . . . ?

_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_cu_20220512lwx_jjm_38_0m
_database_code_depnum_ccdc_archive 'CCDC 2251935'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C8 H10 O)'
_chemical_formula_sum            'C61 H59 O11 P3'
_chemical_formula_weight         1060.99
_chemical_absolute_configuration ad
_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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.0451(4)
_cell_length_b                   15.3389(5)
_cell_length_c                   16.7639(6)
_cell_angle_alpha                93.606(2)
_cell_angle_beta                 100.717(2)
_cell_angle_gamma                107.383(2)
_cell_volume                     2641.81(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.216
_cell_measurement_theta_min      3.808
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7958.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            91888
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.357
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                18020
_reflns_number_total             18645
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 8300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         18645
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.037
_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)+(0.0509P)²+0.5312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C01Q \\sim C024 \\sim C02W \\sim C03A \\sim C03N \\sim C3: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
C01Z \\sim C8 \\sim C03P \\sim C03W \\sim C041 \\sim C9 \\sim C10 \\sim C11:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(C4)=Sof(H4)=Sof(C0)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(C01Q)=Sof(H01Q)=Sof(C024)=Sof(C02W)=Sof(H02W)=Sof(C03A)=Sof(H03I)=
 Sof(C03N)=Sof(H03N)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(C8)=Sof(H8)=Sof(H03M)=Sof(C9)=Sof(H9)=1-FVAR(2)
 Sof(H03P)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C038(H038), C03C(H21), C03D(H14), C03J(H03Y)
4.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00W(H00C,H00D), C01F(H01A,H01B), C01O(H01J,H01K), C02A(H02G,
 H02H), C032(H03A,H03B)
4.c Aromatic/amide H refined with riding coordinates:
 C014(H014), C01B(H01I), C01D(H01M), C01E(H01L), C01Q(H01Q), C01T(H01T),
 C01W(H01W), C01X(H01X), C01Z(H01Z), C026(H026), C029(H029), C02E(H02I),
 C02F(H22), C02J(H02V), C02K(H12), C02L(H17), C02O(H13), C02Q(H19), C02S(H02Z),
 C02U(H20), C02W(H02W), C02X(H02X), C02Y(H02), C031(H031), C033(H033),
 C037(H037), C03A(H03I), C03E(H03O), C03G(H03W), C8(H8), C03K(H16), C03M(H24),
 C03N(H03N), C03O(H03Z), C03P(H03M), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C03X(H03X), C03Z(H1),
 C040(H040), C041(H041), C042(H042), C9(H9), C1(H1A), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C7(H7), C3A(H3A), C10(H10), C11(H11)
4.d Idealised Me refined as rotating group:
 C017(H01C,H01D,H01E), C019(H01F,H01G,H01H), C027(H02A,H02B,H02C), C028(H02D,
 H02E,H02F), C02B(H02P,H02Q,H02R), C02G(H02J,H02K,H02L), C02H(H02S,H02T,H02U),
 C02M(H02Y,H,HA), C02P(H18,HB,HC), C02R(H02M,H02N,H02O), C034(H03C,H03D,H03E),
 C035(H03J,H03K,H03L), C036(H03F,H03G,H03H), C03H(H15,HD,HE), C03L(H23,HF,HG),
 C03Y(H03,HH,HI)
4.e Idealised tetrahedral OH refined as rotating group:
 O00L(H00L), O00Q(H00Q), O00U(H00U), O01A(H01N)
;
_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 0.75989(7) 0.41061(5) 0.71755(5) 0.03127(17) Uani 1 1 d . . . . .
P002 P 0.04135(7) 0.22798(6) 0.53307(5) 0.03275(18) Uani 1 1 d . . . . .
P003 P -0.10052(8) 0.14564(6) 0.06575(5) 0.03545(19) Uani 1 1 d . . . . .
P004 P 1.17802(8) 0.85478(6) 0.93118(5) 0.03651(19) Uani 1 1 d . . . . .
P005 P 1.03310(7) 0.76825(6) 0.46414(5) 0.03314(18) Uani 1 1 d . . . . .
P006 P 0.31006(7) 0.58909(5) 0.27708(5) 0.03464(19) Uani 1 1 d . . . . .
O007 O 1.0269(2) 0.66330(17) 0.45597(13) 0.0360(5) Uani 1 1 d . . . . .
O008 O -0.1812(2) 0.11493(16) 0.13396(13) 0.0328(5) Uani 1 1 d . . . . .
O009 O 0.7050(2) 0.48626(16) 0.71819(15) 0.0389(5) Uani 1 1 d . . . . .
O00A O 0.2519(2) 0.59968(15) 0.35544(16) 0.0386(5) Uani 1 1 d . . . . .
O00B O 1.1633(2) 0.82058(16) 0.52955(13) 0.0345(5) Uani 1 1 d . . . . .
O00C O 1.1984(2) 0.75923(16) 0.95137(14) 0.0376(5) Uani 1 1 d . . . . .
O00D O 0.1919(2) 0.57958(15) 0.20312(15) 0.0363(5) Uani 1 1 d . . . . .
C00E C 0.6502(3) 0.2994(2) 0.7180(2) 0.0363(7) Uani 1 1 d . . . . .
O00F O 0.8761(2) 0.42167(15) 0.79312(14) 0.0345(5) Uani 1 1 d . . . . .
O00G O 0.0360(3) 0.1505(2) 0.0873(2) 0.0538(7) Uani 1 1 d . . . . .
O00H O -0.0878(2) 0.17642(16) 0.46732(13) 0.0344(5) Uani 1 1 d . . . . .
O00I O 0.1574(2) 0.21099(19) 0.51652(15) 0.0432(6) Uani 1 1 d . . . . .
O00J O -0.1255(2) 0.23942(16) 0.04520(14) 0.0351(5) Uani 1 1 d . . . . .
O00K O 0.9169(2) 0.78477(19) 0.48245(15) 0.0429(6) Uani 1 1 d . . . . .
O00L O 0.4553(2) 0.37116(17) 0.30241(17) 0.0476(6) Uani 1 1 d . . . . .
H00L H 0.4174 0.4111 0.2964 0.071 Uiso 1 1 calc R U . . .
O00M O 1.2589(2) 0.88381(16) 0.86315(13) 0.0343(5) Uani 1 1 d . . . . .
O00N O 0.8205(2) 0.39731(15) 0.64130(15) 0.0351(5) Uani 1 1 d . . . . .
C00O C 1.0176(3) 0.6256(2) 0.9446(2) 0.0348(7) Uani 1 1 d . . . . .
C00P C -0.0011(3) 0.4816(2) 0.2849(2) 0.0300(7) Uani 1 1 d . . . . .
H00A H 0.0212 0.5489 0.2838 0.036 Uiso 1 1 calc R U . . .
H00B H -0.0946 0.4578 0.2856 0.036 Uiso 1 1 calc R U . . .
O00Q O 0.6636(3) 0.4231(2) 0.22456(16) 0.0565(7) Uani 1 1 d . . . . .
H00Q H 0.5911 0.4066 0.2377 0.085 Uiso 1 1 calc R U . . .
C00R C 1.0523(3) 0.5589(2) 0.7908(2) 0.0286(6) Uani 1 1 d . . . . .
O00S O 0.0488(2) 0.33306(17) 0.54015(14) 0.0357(5) Uani 1 1 d . . . . .
C00T C 0.9558(3) 0.5105(2) 0.8292(2) 0.0323(7) Uani 1 1 d . . . . .
O00U O 0.6366(2) 0.63717(19) 0.67936(19) 0.0498(6) Uani 1 1 d . . . . .
H00U H 0.6706 0.5960 0.6905 0.075 Uiso 1 1 calc R U . . .
C00V C -0.0617(3) 0.3522(2) 0.16532(19) 0.0294(6) Uani 1 1 d . . . . .
C00W C -0.1716(3) 0.2916(2) 0.1986(2) 0.0288(6) Uani 1 1 d . . . . .
H00C H -0.2420 0.2567 0.1517 0.035 Uiso 1 1 calc R U . . .
H00D H -0.2064 0.3318 0.2299 0.035 Uiso 1 1 calc R U . . .
C00X C 0.0755(3) 0.4650(2) 0.3647(2) 0.0298(6) Uani 1 1 d . . . . .
C00Y C -0.1370(3) 0.2232(2) 0.25355(19) 0.0270(6) Uani 1 1 d . . . . .
C00Z C 0.7913(3) 0.4787(2) 0.5269(2) 0.0347(7) Uani 1 1 d . . . . .
C010 C -0.0021(4) 0.1932(3) 0.6260(2) 0.0391(8) Uani 1 1 d . . . . .
C011 C 1.0487(3) 0.5998(2) 0.58370(19) 0.0294(6) Uani 1 1 d . . . . .
C012 C -0.0416(3) 0.3243(2) 0.0890(2) 0.0320(7) Uani 1 1 d . . . . .
O013 O 1.0441(3) 0.8536(2) 0.91096(18) 0.0495(6) Uani 1 1 d . . . . .
C014 C 1.1933(5) 0.9130(4) 0.2936(3) 0.0712(14) Uani 1 1 d . . . . .
H014 H 1.2599 0.9684 0.2919 0.085 Uiso 1 1 calc R U . . .
C015 C 1.1875(3) 0.7575(2) 0.6573(2) 0.0287(6) Uani 1 1 d . . . . .
C016 C 0.1034(3) 0.3932(2) 0.48612(19) 0.0326(7) Uani 1 1 d . . . . .
C017 C -0.1025(4) -0.0149(3) 0.2156(2) 0.0455(9) Uani 1 1 d . . . . .
H01C H -0.1910 -0.0562 0.1935 0.068 Uiso 1 1 calc R U . . .
H01D H -0.0548 -0.0461 0.2528 0.068 Uiso 1 1 calc R U . . .
H01E H -0.0582 0.0017 0.1706 0.068 Uiso 1 1 calc R U . . .
O018 O 0.3663(2) 0.51446(17) 0.27352(17) 0.0449(6) Uani 1 1 d . . . . .
C019 C 0.0578(4) 0.3412(3) -0.0343(2) 0.0477(9) Uani 1 1 d . . . . .
H01F H 0.0430 0.2747 -0.0386 0.072 Uiso 1 1 calc R U . . .
H01G H 0.1439 0.3724 -0.0443 0.072 Uiso 1 1 calc R U . . .
H01H H -0.0087 0.3540 -0.0750 0.072 Uiso 1 1 calc R U . . .
O01A O 0.4380(3) 0.5837(2) 0.76480(17) 0.0553(7) Uani 1 1 d . . . . .
H01N H 0.4959 0.6117 0.7409 0.083 Uiso 1 1 calc R U . . .
C01B C 0.0717(5) 0.2459(3) 0.6993(2) 0.0512(10) Uani 1 1 d . . . . .
H01I H 0.1374 0.3023 0.6989 0.061 Uiso 1 1 calc R U . . .
C01C C -0.1077(3) 0.0704(2) 0.2614(2) 0.0311(7) Uani 1 1 d . . . . .
C01D C 0.5651(3) 0.7944(2) 0.6613(2) 0.0360(7) Uani 1 1 d . . . . .
H01M H 0.5461 0.7632 0.7069 0.043 Uiso 1 1 calc R U . . .
C01E C 0.4856(5) 0.2520(4) -0.0343(3) 0.0719(13) Uani 1 1 d . . . . .
H01L H 0.5083 0.2242 -0.0791 0.086 Uiso 1 1 calc R U . . .
C01F C 1.1853(3) 0.6683(2) 0.6108(2) 0.0302(7) Uani 1 1 d . . . . .
H01A H 1.2408 0.6397 0.6462 0.036 Uiso 1 1 calc R U . . .
H01B H 1.2224 0.6827 0.5620 0.036 Uiso 1 1 calc R U . . .
C01G C 0.2025(3) 0.5239(2) 0.3963(2) 0.0323(7) Uani 1 1 d . . . . .
C01H C -0.1364(3) 0.1387(2) 0.21886(19) 0.0286(6) Uani 1 1 d . . . . .
C01I C -0.0836(3) 0.0859(2) 0.3471(2) 0.0324(7) Uani 1 1 d . . . . .
C01J C -0.0914(3) 0.1676(2) 0.38228(19) 0.0292(6) Uani 1 1 d . . . . .
C01K C 1.1855(3) 0.9271(2) 0.7341(2) 0.0319(7) Uani 1 1 d . . . . .
C01L C 1.2142(3) 0.8587(2) 0.77795(19) 0.0289(6) Uani 1 1 d . . . . .
C01M C 1.1681(3) 0.8285(2) 0.61442(19) 0.0297(6) Uani 1 1 d . . . . .
C01N C 1.1636(3) 0.9121(2) 0.6494(2) 0.0311(7) Uani 1 1 d . . . . .
C01O C -0.1112(3) 0.3278(2) 0.3865(2) 0.0298(6) Uani 1 1 d . . . . .
H01J H -0.1468 0.3132 0.4359 0.036 Uiso 1 1 calc R U . . .
H01K H -0.1682 0.3559 0.3516 0.036 Uiso 1 1 calc R U . . .
C01P C 0.9352(3) 0.5407(2) 0.9040(2) 0.0346(7) Uani 1 1 d . . . . .
C01Q C 1.2742(16) 0.9954(10) 1.0606(9) 0.036(3) Uani 0.29(2) 1 d . U P A 1
H01Q H 1.1892 0.9995 1.0440 0.044 Uiso 0.29(2) 1 calc R U P A 1
C01R C 1.2129(3) 0.7736(2) 0.74306(19) 0.0272(6) Uani 1 1 d . . . . .
C01S C 0.0249(3) 0.3969(2) 0.4123(2) 0.0295(6) Uani 1 1 d . . . . .
C01T C 0.4772(4) 0.6525(3) 0.9549(2) 0.0507(9) Uani 1 1 d . . . . .
H01T H 0.3874 0.6183 0.9446 0.061 Uiso 1 1 calc R U . . .
C01U C 0.2325(3) 0.4489(2) 0.5151(2) 0.0360(7) Uani 1 1 d . . . . .
C01V C 0.4153(3) 0.2227(2) 0.3477(2) 0.0388(7) Uani 1 1 d . . . . .
C01W C -0.0457(6) 0.1346(4) 0.7742(3) 0.0709(15) Uani 1 1 d . . . . .
H01W H -0.0619 0.1153 0.8250 0.085 Uiso 1 1 calc R U . . .
C01X C 0.4730(4) 0.1269(3) 0.7094(3) 0.0626(12) Uani 1 1 d . . . . .
H01X H 0.4118 0.0671 0.7044 0.075 Uiso 1 1 calc R U . . .
C01Y C -0.1123(3) 0.2392(2) 0.33981(18) 0.0262(6) Uani 1 1 d . . . . .
C01Z C 0.5499(5) 0.7127(4) 0.2995(4) 0.0829(18) Uani 1 1 d . U . . .
H01Z H 0.5795 0.6616 0.3107 0.100 Uiso 1 1 calc R U . . .
C020 C 0.8430(3) 0.5473(3) 0.4804(2) 0.0370(7) Uani 1 1 d . . . . .
C021 C 0.5530(3) 0.6293(3) 0.9057(2) 0.0431(8) Uani 1 1 d . . . . .
C022 C 0.8714(3) 0.4729(2) 0.5995(2) 0.0332(7) Uani 1 1 d . . . . .
C023 C 0.1320(3) 0.4615(2) 0.0908(2) 0.0364(7) Uani 1 1 d . . . . .
C024 C 1.308(2) 0.9285(15) 1.0207(14) 0.035(3) Uani 0.29(2) 1 d . U P A 1
C025 C 1.1127(3) 0.6758(2) 0.9060(2) 0.0323(7) Uani 1 1 d . . . . .
C026 C 1.1731(4) 0.8841(3) 0.3685(3) 0.0570(11) Uani 1 1 d . . . . .
H026 H 1.2262 0.9198 0.4180 0.068 Uiso 1 1 calc R U . . .
C027 C 1.1339(4) 0.9817(3) 0.5954(2) 0.0447(9) Uani 1 1 d . . . . .
H02A H 1.1102 1.0274 0.6274 0.067 Uiso 1 1 calc R U . . .
H02B H 1.0615 0.9502 0.5494 0.067 Uiso 1 1 calc R U . . .
H02C H 1.2108 1.0127 0.5745 0.067 Uiso 1 1 calc R U . . .
C028 C 0.7640(4) 0.5618(3) 0.4019(2) 0.0478(9) Uani 1 1 d . . . . .
H02D H 0.7744 0.5241 0.3559 0.072 Uiso 1 1 calc R U . . .
H02E H 0.7939 0.6269 0.3939 0.072 Uiso 1 1 calc R U . . .
H02F H 0.6721 0.5439 0.4048 0.072 Uiso 1 1 calc R U . . .
C029 C 0.6167(5) 0.8857(3) 0.5294(3) 0.0694(12) Uani 1 1 d . . . . .
H029 H 0.6350 0.9173 0.4839 0.083 Uiso 1 1 calc R U . . .
C02A C 1.2472(3) 0.7062(2) 0.7987(2) 0.0307(7) Uani 1 1 d . . . . .
H02G H 1.3172 0.7413 0.8458 0.037 Uiso 1 1 calc R U . . .
H02H H 1.2820 0.6653 0.7682 0.037 Uiso 1 1 calc R U . . .
C02B C 0.4187(4) 0.5838(3) 0.4937(3) 0.0524(10) Uani 1 1 d . . . . .
H02P H 0.4801 0.5543 0.4788 0.079 Uiso 1 1 calc R U . . .
H02Q H 0.4394 0.6011 0.5531 0.079 Uiso 1 1 calc R U . . .
H02R H 0.4250 0.6390 0.4663 0.079 Uiso 1 1 calc R U . . .
C02C C 1.1341(3) 0.6465(2) 0.8315(2) 0.0296(7) Uani 1 1 d . . . . .
C02D C 0.9964(3) 0.5314(2) 0.6316(2) 0.0295(6) Uani 1 1 d . . . . .
C02E C 0.6891(5) 0.2241(3) 0.7258(5) 0.088(2) Uani 1 1 d . . . . .
H02I H 0.7789 0.2306 0.7329 0.106 Uiso 1 1 calc R U . . .
C02F C 0.6833(4) 0.6824(3) 0.9204(4) 0.0723(14) Uani 1 1 d . . . . .
H22 H 0.7377 0.6695 0.8867 0.087 Uiso 1 1 calc R U . . .
C02G C 0.8275(4) 0.4818(3) 0.9399(2) 0.0436(8) Uani 1 1 d . . . . .
H02J H 0.8653 0.4592 0.9888 0.065 Uiso 1 1 calc R U . . .
H02K H 0.7730 0.4294 0.8994 0.065 Uiso 1 1 calc R U . . .
H02L H 0.7745 0.5187 0.9549 0.065 Uiso 1 1 calc R U . . .
C02H C -0.0546(4) 0.0164(3) 0.4009(2) 0.0457(9) Uani 1 1 d . . . . .
H02S H -0.0949 -0.0456 0.3708 0.069 Uiso 1 1 calc R U . . .
H02T H -0.0898 0.0203 0.4500 0.069 Uiso 1 1 calc R U . . .
H02U H 0.0396 0.0292 0.4167 0.069 Uiso 1 1 calc R U . . .
C02I C 0.6519(3) 0.7746(2) 0.61885(18) 0.0319(6) Uani 1 1 d . . . . .
C02J C -0.3282(5) 0.0630(4) -0.0492(3) 0.0745(14) Uani 1 1 d . . . . .
H02V H -0.3622 0.1070 -0.0274 0.089 Uiso 1 1 calc R U . . .
C02K C 0.3263(4) 0.2641(3) 0.0380(3) 0.0659(13) Uani 1 1 d . . . . .
H12 H 0.2394 0.2432 0.0451 0.079 Uiso 1 1 calc R U . . .
C02L C 0.6774(4) 0.8217(3) 0.5523(2) 0.0523(9) Uani 1 1 d . . . . .
H17 H 0.7370 0.8096 0.5224 0.063 Uiso 1 1 calc R U . . .
C02M C 0.2362(4) 0.5212(3) 0.0531(3) 0.0457(9) Uani 1 1 d . . . . .
H02Y H 0.3120 0.4996 0.0623 0.069 Uiso 1 1 calc R U . . .
H H 0.2613 0.5851 0.0784 0.069 Uiso 1 1 calc R U . . .
HA H 0.2028 0.5176 -0.0058 0.069 Uiso 1 1 calc R U . . .
C02N C -0.1999(4) 0.0667(3) -0.0197(2) 0.0472(9) Uani 1 1 d . . . . .
C02O C 0.5802(4) 0.3225(3) 0.0207(2) 0.0501(9) Uani 1 1 d . . . . .
H13 H 0.6679 0.3405 0.0149 0.060 Uiso 1 1 calc R U . . .
C02P C 0.8516(4) 0.7489(3) 0.6990(3) 0.0671(12) Uani 1 1 d . . . . .
H18 H 0.9049 0.7968 0.6727 0.101 Uiso 1 1 calc R U . . .
HB H 0.8941 0.7020 0.7100 0.101 Uiso 1 1 calc R U . . .
HC H 0.8412 0.7766 0.7506 0.101 Uiso 1 1 calc R U . . .
C02Q C 0.5053(3) 0.8598(2) 0.6377(2) 0.0419(8) Uani 1 1 d . . . . .
H19 H 0.4470 0.8734 0.6678 0.050 Uiso 1 1 calc R U . . .
C02R C 0.6550(4) 0.4115(3) 0.5017(3) 0.0494(9) Uani 1 1 d . . . . .
H02M H 0.6039 0.4214 0.5413 0.074 Uiso 1 1 calc R U . . .
H02N H 0.6586 0.3483 0.5002 0.074 Uiso 1 1 calc R U . . .
H02O H 0.6141 0.4210 0.4473 0.074 Uiso 1 1 calc R U . . .
C02S C -0.4046(8) -0.0063(6) -0.1107(4) 0.114(3) Uani 1 1 d . . . . .
H02Z H -0.4933 -0.0110 -0.1288 0.136 Uiso 1 1 calc R U . . .
C02T C 0.9703(3) 0.6027(2) 0.50918(19) 0.0327(7) Uani 1 1 d . . . . .
C02U C 0.5297(4) 0.9040(3) 0.5720(3) 0.0563(9) Uani 1 1 d . . . . .
H20 H 0.4871 0.9474 0.5555 0.068 Uiso 1 1 calc R U . . .
C02V C 0.0184(3) 0.4392(2) 0.2054(2) 0.0300(7) Uani 1 1 d . . . . .
C02W C 1.4854(16) 1.0505(12) 1.1435(10) 0.040(3) Uani 0.29(2) 1 d . U P A 1
H02W H 1.5484 1.0944 1.1850 0.048 Uiso 0.29(2) 1 calc R U P A 1
C02X C 1.0191(6) 0.7819(4) 0.2239(3) 0.0692(14) Uani 1 1 d . . . . .
H02X H 0.9667 0.7469 0.1740 0.083 Uiso 1 1 calc R U . . .
C02Y C 0.0486(6) 0.2152(4) 0.7732(3) 0.0681(14) Uani 1 1 d . . . . .
H02 H 0.0991 0.2509 0.8234 0.082 Uiso 1 1 calc R U . . .
C02Z C 0.2824(3) 0.5175(2) 0.4676(2) 0.0383(8) Uani 1 1 d . . . . .
C030 C 0.5462(3) 0.3659(3) 0.0831(2) 0.0405(8) Uani 1 1 d . . . . .
C031 C 0.3602(5) 0.2228(4) -0.0238(3) 0.0726(13) Uani 1 1 d . . . . .
H031 H 0.2970 0.1732 -0.0601 0.087 Uiso 1 1 calc R U . . .
C032 C 1.0727(3) 0.5157(2) 0.7120(2) 0.0323(7) Uani 1 1 d . . . . .
H03A H 1.0505 0.4484 0.7137 0.039 Uiso 1 1 calc R U . . .
H03B H 1.1663 0.5394 0.7116 0.039 Uiso 1 1 calc R U . . .
C033 C 0.4327(5) 0.2021(4) 0.7025(5) 0.100(2) Uani 1 1 d . . . . .
H033 H 0.3428 0.1952 0.6953 0.120 Uiso 1 1 calc R U . . .
C034 C 1.0082(4) 0.6628(3) 1.0283(2) 0.0440(8) Uani 1 1 d . . . . .
H03C H 0.9342 0.6863 1.0228 0.066 Uiso 1 1 calc R U . . .
H03D H 1.0883 0.7127 1.0530 0.066 Uiso 1 1 calc R U . . .
H03E H 0.9962 0.6133 1.0632 0.066 Uiso 1 1 calc R U . . .
C035 C 0.3117(4) 0.4345(3) 0.5931(2) 0.0524(10) Uani 1 1 d . . . . .
H03J H 0.2620 0.4304 0.6363 0.079 Uiso 1 1 calc R U . . .
H03K H 0.3924 0.4863 0.6095 0.079 Uiso 1 1 calc R U . . .
H03L H 0.3324 0.3772 0.5846 0.079 Uiso 1 1 calc R U . . .
C036 C 1.1811(4) 1.0134(2) 0.7809(2) 0.0431(8) Uani 1 1 d . . . . .
H03F H 1.0983 1.0006 0.7984 0.065 Uiso 1 1 calc R U . . .
H03G H 1.1893 1.0625 0.7455 0.065 Uiso 1 1 calc R U . . .
H03H H 1.2529 1.0330 0.8291 0.065 Uiso 1 1 calc R U . . .
C037 C -0.0969(4) 0.1109(3) 0.6272(3) 0.0526(10) Uani 1 1 d . . . . .
H037 H -0.1476 0.0749 0.5773 0.063 Uiso 1 1 calc R U . . .
C038 C 0.4970(4) 0.5523(3) 0.8365(2) 0.0513(8) Uani 1 1 d . . . . .
H038 H 0.5689 0.5308 0.8234 0.062 Uiso 1 1 calc R U . . .
C039 C 0.0504(3) 0.3756(2) 0.0499(2) 0.0354(7) Uani 1 1 d . . . . .
C03A C 1.358(2) 1.0546(11) 1.1221(10) 0.038(3) Uani 0.29(2) 1 d . U P A 1
H03I H 1.3324 1.0989 1.1511 0.045 Uiso 0.29(2) 1 calc R U P A 1
C03B C 0.1119(3) 0.4895(2) 0.1658(2) 0.0320(7) Uani 1 1 d . . . . .
C03C C 0.7193(3) 0.7048(2) 0.64281(18) 0.0374(6) Uani 1 1 d . . . . .
H21 H 0.7315 0.6742 0.5919 0.045 Uiso 1 1 calc R U . . .
C03D C 0.6468(3) 0.4444(2) 0.1422(2) 0.0478(7) Uani 1 1 d . . . . .
H14 H 0.7317 0.4526 0.1257 0.057 Uiso 1 1 calc R U . . .
C03E C 0.5249(4) 0.2023(3) 0.3371(3) 0.0515(10) Uani 1 1 d . . . . .
H03O H 0.5647 0.2249 0.2937 0.062 Uiso 1 1 calc R U . . .
C03F C 1.0751(4) 0.8029(3) 0.3709(2) 0.0411(8) Uani 1 1 d . . . . .
C03G C 0.3618(4) 0.1909(3) 0.4111(3) 0.0654(11) Uani 1 1 d . . . . .
H03W H 0.2853 0.2031 0.4192 0.078 Uiso 1 1 calc R U . . .
C03H C 0.6190(5) 0.5352(3) 0.1367(3) 0.0777(13) Uani 1 1 d . . . . .
H15 H 0.5335 0.5288 0.1487 0.117 Uiso 1 1 calc R U . . .
HD H 0.6199 0.5522 0.0813 0.117 Uiso 1 1 calc R U . . .
HE H 0.6857 0.5832 0.1764 0.117 Uiso 1 1 calc R U . . .
C8 C 0.474(2) 0.8543(14) 0.252(2) 0.104(7) Uani 0.56(4) 1 d . U P B 2
H8 H 0.4474 0.9025 0.2287 0.125 Uiso 0.56(4) 1 calc R U P B 2
C03J C 0.3604(3) 0.2811(2) 0.2904(2) 0.0501(8) Uani 1 1 d . . . . .
H03Y H 0.3510 0.2534 0.2330 0.060 Uiso 1 1 calc R U . . .
C03K C 0.4175(4) 0.3372(3) 0.0913(2) 0.0500(9) Uani 1 1 d . . . . .
H16 H 0.3919 0.3676 0.1333 0.060 Uiso 1 1 calc R U . . .
C03L C 0.3913(6) 0.4696(3) 0.8541(3) 0.0799(14) Uani 1 1 d . . . . .
H23 H 0.3123 0.4862 0.8543 0.120 Uiso 1 1 calc R U . . .
HF H 0.4215 0.4521 0.9076 0.120 Uiso 1 1 calc R U . . .
HG H 0.3725 0.4177 0.8115 0.120 Uiso 1 1 calc R U . . .
C03M C 0.7339(6) 0.7541(4) 0.9841(6) 0.111(3) Uani 1 1 d . . . . .
H24 H 0.8231 0.7897 0.9941 0.134 Uiso 1 1 calc R U . . .
C03N C 1.4300(17) 0.9224(12) 1.0381(11) 0.038(3) Uani 0.29(2) 1 d . U P A 1
H03N H 1.4540 0.8791 1.0066 0.046 Uiso 0.29(2) 1 calc R U P A 1
C03O C 0.5777(4) 0.1507(3) 0.3869(4) 0.0755(16) Uani 1 1 d . . . . .
H03Z H 0.6512 0.1353 0.3767 0.091 Uiso 1 1 calc R U . . .
C03P C 0.5990(5) 0.8729(3) 0.2876(4) 0.0674(14) Uani 1 1 d . U . . .
H03M H 0.6567 0.9343 0.3000 0.081 Uiso 0.56(4) 1 calc R U P B 2
H03P H 0.6563 0.9264 0.2731 0.081 Uiso 0.44(4) 1 calc R U P B 1
C03Q C 0.6017(5) 0.1386(3) 0.7236(5) 0.089(2) Uani 1 1 d . . . . .
H03Q H 0.6317 0.0873 0.7321 0.107 Uiso 1 1 calc R U . . .
C03R C 0.9963(5) 0.7523(3) 0.2973(2) 0.0534(10) Uani 1 1 d . . . . .
H03R H 0.9274 0.6977 0.2980 0.064 Uiso 1 1 calc R U . . .
C03S C 1.1167(6) 0.8613(4) 0.2225(3) 0.0718(15) Uani 1 1 d . . . . .
H03S H 1.1315 0.8807 0.1714 0.086 Uiso 1 1 calc R U . . .
C03T C -0.1506(7) 0.0049(4) -0.0552(3) 0.0750(15) Uani 1 1 d . . . . .
H03T H -0.0631 0.0070 -0.0360 0.090 Uiso 1 1 calc R U . . .
C03U C -0.2314(13) -0.0610(5) -0.1199(4) 0.124(4) Uani 1 1 d . . . . .
H03U H -0.1975 -0.1021 -0.1463 0.149 Uiso 1 1 calc R U . . .
C03V C 0.5202(4) 0.2875(3) 0.7058(4) 0.0749(16) Uani 1 1 d . . . . .
H03V H 0.4902 0.3391 0.6996 0.090 Uiso 1 1 calc R U . . .
C03W C 0.4199(3) 0.7009(3) 0.2778(2) 0.0407(8) Uani 1 1 d . U . . .
C03X C -0.3601(13) -0.0666(5) -0.1458(4) 0.136(4) Uani 1 1 d . . . . .
H03X H -0.4159 -0.1131 -0.1881 0.163 Uiso 1 1 calc R U . . .
C03Y C 0.2312(4) 0.2865(3) 0.2990(5) 0.095(2) Uani 1 1 d . . . . .
H03 H 0.2375 0.3141 0.3546 0.143 Uiso 1 1 calc R U . . .
HH H 0.1681 0.2244 0.2888 0.143 Uiso 1 1 calc R U . . .
HI H 0.2028 0.3245 0.2594 0.143 Uiso 1 1 calc R U . . .
C03Z C 0.5241(5) 0.1205(4) 0.4525(4) 0.095(2) Uani 1 1 d . . . . .
H1 H 0.5620 0.0861 0.4888 0.114 Uiso 1 1 calc R U . . .
C040 C 0.5276(6) 0.7238(3) 1.0187(3) 0.0756(14) Uani 1 1 d . . . . .
H040 H 0.4734 0.7375 1.0522 0.091 Uiso 1 1 calc R U . . .
C041 C 0.6389(5) 0.8008(4) 0.3051(5) 0.094(2) Uani 1 1 d . U . . .
H041 H 0.7292 0.8096 0.3217 0.112 Uiso 1 1 calc R U . . .
C042 C -0.1185(5) 0.0804(4) 0.7015(3) 0.0655(13) Uani 1 1 d . . . . .
H042 H -0.1822 0.0232 0.7025 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3779(16) 0.7679(13) 0.2456(15) 0.073(5) Uani 0.56(4) 1 d . U P B 2
H9 H 0.2895 0.7576 0.2205 0.087 Uiso 0.56(4) 1 calc R U P B 2
C1 C 0.6563(8) 0.7740(4) 1.0329(4) 0.106(3) Uani 1 1 d . . . . .
H1A H 0.6921 0.8230 1.0766 0.127 Uiso 1 1 calc R U . . .
C2 C 0.4172(6) 0.1407(5) 0.4641(4) 0.0968(19) Uani 1 1 d . . . . .
H2 H 0.3796 0.1203 0.5089 0.116 Uiso 1 1 calc R U . . .
C3 C 1.5183(13) 0.9815(11) 1.1033(9) 0.041(3) Uani 0.29(2) 1 d . U P A 1
H3 H 1.6017 0.9750 1.1207 0.049 Uiso 0.29(2) 1 calc R U P A 1
C4 C 1.2183(12) 0.9918(5) 1.0552(4) 0.050(2) Uani 0.71(2) 1 d . . P A 2
H4 H 1.1287 0.9850 1.0376 0.060 Uiso 0.71(2) 1 calc R U P A 2
C0 C 1.2713(8) 0.9346(5) 1.0159(5) 0.0365(18) Uani 0.71(2) 1 d . . P A 2
C5 C 1.4183(18) 1.0659(6) 1.1430(5) 0.078(4) Uani 0.71(2) 1 d . . P A 2
H5 H 1.4696 1.1119 1.1869 0.093 Uiso 0.71(2) 1 calc R U P A 2
C6 C 1.2920(16) 1.0575(5) 1.1185(4) 0.068(3) Uani 0.71(2) 1 d . . P A 2
H6 H 1.2548 1.0966 1.1448 0.082 Uiso 0.71(2) 1 calc R U P A 2
C7 C 1.3997(10) 0.9449(8) 1.0409(5) 0.067(2) Uani 0.71(2) 1 d . . P A 2
H7 H 1.4376 0.9074 1.0133 0.081 Uiso 0.71(2) 1 calc R U P A 2
C3A C 1.4768(13) 1.0108(9) 1.1075(7) 0.091(4) Uani 0.71(2) 1 d . . P A 2
H3A H 1.5657 1.0169 1.1271 0.109 Uiso 0.71(2) 1 calc R U P A 2
C10 C 0.4745(19) 0.8685(15) 0.291(2) 0.080(6) Uani 0.44(4) 1 d . U P B 1
H10 H 0.4495 0.9223 0.2965 0.096 Uiso 0.44(4) 1 calc R U P B 1
C11 C 0.387(2) 0.7807(14) 0.285(2) 0.070(6) Uani 0.44(4) 1 d . U P B 1
H11 H 0.2990 0.7752 0.2865 0.084 Uiso 0.44(4) 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 O009 1.461(2) . ?
P001 C00E 1.773(3) . ?
P001 O00F 1.587(2) . ?
P001 O00N 1.578(2) . ?
P002 O00H 1.583(2) . ?
P002 O00I 1.453(3) . ?
P002 O00S 1.585(3) . ?
P002 C010 1.781(3) . ?
P003 O008 1.587(2) . ?
P003 O00G 1.462(3) . ?
P003 O00J 1.590(3) . ?
P003 C02N 1.768(4) . ?
P004 O00C 1.595(3) . ?
P004 O00M 1.582(2) . ?
P004 O013 1.449(3) . ?
P004 C024 1.90(2) . ?
P004 C0 1.749(8) . ?
P005 O007 1.587(3) . ?
P005 O00B 1.590(2) . ?
P005 O00K 1.462(3) . ?
P005 C03F 1.780(3) . ?
P006 O00A 1.585(3) . ?
P006 O00D 1.589(2) . ?
P006 O018 1.460(3) . ?
P006 C03W 1.778(4) . ?
O007 C02T 1.419(4) . ?
O008 C01H 1.403(4) . ?
O00A C01G 1.407(4) . ?
O00B C01M 1.410(4) . ?
O00C C025 1.414(4) . ?
O00D C03B 1.427(4) . ?
C00E C02E 1.353(6) . ?
C00E C03V 1.367(6) . ?
O00F C00T 1.406(4) . ?
O00H C01J 1.415(4) . ?
O00J C012 1.414(4) . ?
O00L H00L 0.8400 . ?
O00L C03J 1.438(4) . ?
O00M C01L 1.410(4) . ?
O00N C022 1.418(4) . ?
C00O C01P 1.393(5) . ?
C00O C025 1.395(5) . ?
C00O C034 1.514(5) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00X 1.524(4) . ?
C00P C02V 1.525(5) . ?
O00Q H00Q 0.8400 . ?
O00Q C03D 1.429(4) . ?
C00R C00T 1.395(5) . ?
C00R C02C 1.420(5) . ?
C00R C032 1.524(5) . ?
O00S C016 1.418(4) . ?
C00T C01P 1.392(5) . ?
O00U H00U 0.8400 . ?
O00U C03C 1.417(4) . ?
C00V C00W 1.514(4) . ?
C00V C012 1.402(5) . ?
C00V C02V 1.405(5) . ?
C00W H00C 0.9900 . ?
C00W H00D 0.9900 . ?
C00W C00Y 1.525(4) . ?
C00X C01G 1.404(5) . ?
C00X C01S 1.400(5) . ?
C00Y C01H 1.390(5) . ?
C00Y C01Y 1.412(4) . ?
C00Z C020 1.396(5) . ?
C00Z C022 1.390(5) . ?
C00Z C02R 1.514(5) . ?
C010 C01B 1.391(6) . ?
C010 C037 1.384(6) . ?
C011 C01F 1.525(5) . ?
C011 C02D 1.412(5) . ?
C011 C02T 1.393(5) . ?
C012 C039 1.384(5) . ?
C014 H014 0.9500 . ?
C014 C026 1.392(6) . ?
C014 C03S 1.368(8) . ?
C015 C01F 1.523(5) . ?
C015 C01M 1.389(5) . ?
C015 C01R 1.403(5) . ?
C016 C01S 1.387(5) . ?
C016 C01U 1.401(5) . ?
C017 H01C 0.9800 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 C01C 1.496(5) . ?
C019 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 C039 1.500(5) . ?
O01A H01N 0.8400 . ?
O01A C038 1.438(4) . ?
C01B H01I 0.9500 . ?
C01B C02Y 1.394(6) . ?
C01C C01H 1.384(5) . ?
C01C C01I 1.404(5) . ?
C01D H01M 0.9500 . ?
C01D C02I 1.384(5) . ?
C01D C02Q 1.396(5) . ?
C01E H01L 0.9500 . ?
C01E C02O 1.397(7) . ?
C01E C031 1.371(7) . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01G C02Z 1.375(5) . ?
C01I C01J 1.384(5) . ?
C01I C02H 1.506(5) . ?
C01J C01Y 1.398(4) . ?
C01K C01L 1.398(5) . ?
C01K C01N 1.388(5) . ?
C01K C036 1.514(5) . ?
C01L C01R 1.390(5) . ?
C01M C01N 1.395(5) . ?
C01N C027 1.512(5) . ?
C01O H01J 0.9900 . ?
C01O H01K 0.9900 . ?
C01O C01S 1.523(4) . ?
C01O C01Y 1.521(5) . ?
C01P C02G 1.511(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C024 1.37(2) . ?
C01Q C03A 1.33(2) . ?
C01R C02A 1.519(4) . ?
C01T H01T 0.9500 . ?
C01T C021 1.379(5) . ?
C01T C040 1.386(6) . ?
C01U C02Z 1.403(5) . ?
C01U C035 1.501(5) . ?
C01V C03E 1.378(5) . ?
C01V C03G 1.358(5) . ?
C01V C03J 1.519(5) . ?
C01W H01W 0.9500 . ?
C01W C02Y 1.362(8) . ?
C01W C042 1.390(8) . ?
C01X H01X 0.9500 . ?
C01X C033 1.359(7) . ?
C01X C03Q 1.351(7) . ?
C01Z H01Z 0.9500 . ?
C01Z C03W 1.367(6) . ?
C01Z C041 1.400(7) . ?
C020 C028 1.507(5) . ?
C020 C02T 1.384(5) . ?
C021 C02F 1.393(6) . ?
C021 C038 1.500(5) . ?
C022 C02D 1.387(5) . ?
C023 C02M 1.509(5) . ?
C023 C039 1.403(5) . ?
C023 C03B 1.381(5) . ?
C024 C03N 1.355(19) . ?
C025 C02C 1.386(5) . ?
C026 H026 0.9500 . ?
C026 C03F 1.394(6) . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C028 H02D 0.9800 . ?
C028 H02E 0.9800 . ?
C028 H02F 0.9800 . ?
C029 H029 0.9500 . ?
C029 C02L 1.380(6) . ?
C029 C02U 1.381(6) . ?
C02A H02G 0.9900 . ?
C02A H02H 0.9900 . ?
C02A C02C 1.529(4) . ?
C02B H02P 0.9800 . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02B C02Z 1.508(5) . ?
C02D C032 1.525(5) . ?
C02E H02I 0.9500 . ?
C02E C03Q 1.370(6) . ?
C02F H22 0.9500 . ?
C02F C03M 1.388(10) . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02H H02S 0.9800 . ?
C02H H02T 0.9800 . ?
C02H H02U 0.9800 . ?
C02I C02L 1.394(5) . ?
C02I C03C 1.510(4) . ?
C02J H02V 0.9500 . ?
C02J C02N 1.393(7) . ?
C02J C02S 1.382(8) . ?
C02K H12 0.9500 . ?
C02K C031 1.349(8) . ?
C02K C03K 1.391(6) . ?
C02L H17 0.9500 . ?
C02M H02Y 0.9800 . ?
C02M H 0.9800 . ?
C02M HA 0.9800 . ?
C02N C03T 1.382(7) . ?
C02O H13 0.9500 . ?
C02O C030 1.374(6) . ?
C02P H18 0.9800 . ?
C02P HB 0.9800 . ?
C02P HC 0.9800 . ?
C02P C03C 1.516(5) . ?
C02Q H19 0.9500 . ?
C02Q C02U 1.356(5) . ?
C02R H02M 0.9800 . ?
C02R H02N 0.9800 . ?
C02R H02O 0.9800 . ?
C02S H02Z 0.9500 . ?
C02S C03X 1.324(13) . ?
C02U H20 0.9500 . ?
C02V C03B 1.395(4) . ?
C02W H02W 0.9500 . ?
C02W C03A 1.407(18) . ?
C02W C3 1.39(2) . ?
C02X H02X 0.9500 . ?
C02X C03R 1.379(6) . ?
C02X C03S 1.369(8) . ?
C02Y H02 0.9500 . ?
C030 C03D 1.519(5) . ?
C030 C03K 1.393(5) . ?
C031 H031 0.9500 . ?
C032 H03A 0.9900 . ?
C032 H03B 0.9900 . ?
C033 H033 0.9500 . ?
C033 C03V 1.366(7) . ?
C034 H03C 0.9800 . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C035 H03L 0.9800 . ?
C036 H03F 0.9800 . ?
C036 H03G 0.9800 . ?
C036 H03H 0.9800 . ?
C037 H037 0.9500 . ?
C037 C042 1.394(6) . ?
C038 H038 1.0000 . ?
C038 C03L 1.532(6) . ?
C03A H03I 0.9500 . ?
C03C H21 1.0000 . ?
C03D H14 1.0000 . ?
C03D C03H 1.518(6) . ?
C03E H03O 0.9500 . ?
C03E C03O 1.357(7) . ?
C03F C03R 1.399(6) . ?
C03G H03W 0.9500 . ?
C03G C2 1.387(7) . ?
C03H H15 0.9800 . ?
C03H HD 0.9800 . ?
C03H HE 0.9800 . ?
C8 H8 0.9500 . ?
C8 C03P 1.34(2) . ?
C8 C9 1.41(2) . ?
C03J H03Y 1.0000 . ?
C03J C03Y 1.487(6) . ?
C03K H16 0.9500 . ?
C03L H23 0.9800 . ?
C03L HF 0.9800 . ?
C03L HG 0.9800 . ?
C03M H24 0.9500 . ?
C03M C1 1.372(11) . ?
C03N H03N 0.9500 . ?
C03N C3 1.39(2) . ?
C03O H03Z 0.9500 . ?
C03O C03Z 1.385(8) . ?
C03P H03M 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C041 1.337(8) . ?
C03P C10 1.37(2) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03T C03U 1.399(10) . ?
C03U H03U 0.9500 . ?
C03U C03X 1.381(14) . ?
C03V H03V 0.9500 . ?
C03W C9 1.351(17) . ?
C03W C11 1.38(2) . ?
C03X H03X 0.9500 . ?
C03Y H03 0.9800 . ?
C03Y HH 0.9800 . ?
C03Y HI 0.9800 . ?
C03Z H1 0.9500 . ?
C03Z C2 1.350(8) . ?
C040 H040 0.9500 . ?
C040 C1 1.367(9) . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C9 H9 0.9500 . ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C0 1.388(10) . ?
C4 C6 1.364(10) . ?
C0 C7 1.359(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.344(14) . ?
C5 C3A 1.376(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C3A 1.407(13) . ?
C3A H3A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.39(3) . ?
C11 H11 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
O009 P001 C00E 115.84(16) . . ?
O009 P001 O00F 113.74(14) . . ?
O009 P001 O00N 115.07(14) . . ?
O00F P001 C00E 104.41(14) . . ?
O00N P001 C00E 103.00(15) . . ?
O00N P001 O00F 103.25(13) . . ?
O00H P002 O00S 105.02(13) . . ?
O00H P002 C010 102.21(15) . . ?
O00I P002 O00H 114.87(14) . . ?
O00I P002 O00S 114.43(15) . . ?
O00I P002 C010 115.71(15) . . ?
O00S P002 C010 103.02(15) . . ?
O008 P003 O00J 103.61(13) . . ?
O008 P003 C02N 100.80(16) . . ?
O00G P003 O008 115.19(15) . . ?
O00G P003 O00J 115.25(15) . . ?
O00G P003 C02N 117.3(2) . . ?
O00J P003 C02N 102.60(16) . . ?
O00C P004 C024 95.9(7) . . ?
O00C P004 C0 105.2(3) . . ?
O00M P004 O00C 103.75(14) . . ?
O00M P004 C024 96.2(7) . . ?
O00M P004 C0 102.2(3) . . ?
O013 P004 O00C 115.39(15) . . ?
O013 P004 O00M 115.61(15) . . ?
O013 P004 C024 126.0(7) . . ?
O013 P004 C0 113.2(3) . . ?
O007 P005 O00B 105.28(13) . . ?
O007 P005 C03F 102.30(15) . . ?
O00B P005 C03F 102.12(16) . . ?
O00K P005 O007 114.70(15) . . ?
O00K P005 O00B 114.39(14) . . ?
O00K P005 C03F 116.40(16) . . ?
O00A P006 O00D 103.40(13) . . ?
O00A P006 C03W 103.35(16) . . ?
O00D P006 C03W 104.57(15) . . ?
O018 P006 O00A 114.97(15) . . ?
O018 P006 O00D 114.20(15) . . ?
O018 P006 C03W 114.93(16) . . ?
C02T O007 P005 121.5(2) . . ?
C01H O008 P003 126.6(2) . . ?
C01G O00A P006 121.6(2) . . ?
C01M O00B P005 122.30(19) . . ?
C025 O00C P004 120.0(2) . . ?
C03B O00D P006 118.55(19) . . ?
C02E C00E P001 122.7(3) . . ?
C02E C00E C03V 117.9(4) . . ?
C03V C00E P001 119.3(3) . . ?
C00T O00F P001 119.37(19) . . ?
C01J O00H P002 122.43(19) . . ?
C012 O00J P003 120.2(2) . . ?
C03J O00L H00L 109.5 . . ?
C01L O00M P004 126.6(2) . . ?
C022 O00N P001 120.7(2) . . ?
C01P C00O C025 117.5(3) . . ?
C01P C00O C034 122.2(3) . . ?
C025 C00O C034 120.3(3) . . ?
H00A C00P H00B 107.2 . . ?
C00X C00P H00A 108.0 . . ?
C00X C00P H00B 108.0 . . ?
C00X C00P C02V 117.3(2) . . ?
C02V C00P H00A 108.0 . . ?
C02V C00P H00B 108.0 . . ?
C03D O00Q H00Q 109.5 . . ?
C00T C00R C02C 116.7(3) . . ?
C00T C00R C032 120.6(3) . . ?
C02C C00R C032 122.6(3) . . ?
C016 O00S P002 122.3(2) . . ?
C00R C00T O00F 118.8(3) . . ?
C01P C00T O00F 115.9(3) . . ?
C01P C00T C00R 125.2(3) . . ?
C03C O00U H00U 109.5 . . ?
C012 C00V C00W 119.7(3) . . ?
C012 C00V C02V 117.3(3) . . ?
C02V C00V C00W 123.0(3) . . ?
C00V C00W H00C 108.3 . . ?
C00V C00W H00D 108.3 . . ?
C00V C00W C00Y 116.0(2) . . ?
H00C C00W H00D 107.4 . . ?
C00Y C00W H00C 108.3 . . ?
C00Y C00W H00D 108.3 . . ?
C01G C00X C00P 119.2(3) . . ?
C01S C00X C00P 124.1(3) . . ?
C01S C00X C01G 116.6(3) . . ?
C01H C00Y C00W 119.8(3) . . ?
C01H C00Y C01Y 117.2(3) . . ?
C01Y C00Y C00W 122.9(3) . . ?
C020 C00Z C02R 123.4(3) . . ?
C022 C00Z C020 117.2(3) . . ?
C022 C00Z C02R 119.5(3) . . ?
C01B C010 P002 118.2(3) . . ?
C037 C010 P002 121.6(3) . . ?
C037 C010 C01B 119.8(3) . . ?
C02D C011 C01F 122.4(3) . . ?
C02T C011 C01F 120.2(3) . . ?
C02T C011 C02D 117.3(3) . . ?
C00V C012 O00J 118.4(3) . . ?
C039 C012 O00J 116.2(3) . . ?
C039 C012 C00V 125.3(3) . . ?
C026 C014 H014 120.1 . . ?
C03S C014 H014 120.1 . . ?
C03S C014 C026 119.8(5) . . ?
C01M C015 C01F 119.6(3) . . ?
C01M C015 C01R 117.2(3) . . ?
C01R C015 C01F 123.1(3) . . ?
C01S C016 O00S 118.8(3) . . ?
C01S C016 C01U 125.2(3) . . ?
C01U C016 O00S 115.9(3) . . ?
H01C C017 H01D 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C01C C017 H01C 109.5 . . ?
C01C C017 H01D 109.5 . . ?
C01C C017 H01E 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C039 C019 H01F 109.5 . . ?
C039 C019 H01G 109.5 . . ?
C039 C019 H01H 109.5 . . ?
C038 O01A H01N 109.5 . . ?
C010 C01B H01I 120.3 . . ?
C010 C01B C02Y 119.5(5) . . ?
C02Y C01B H01I 120.3 . . ?
C01H C01C C017 119.8(3) . . ?
C01H C01C C01I 117.1(3) . . ?
C01I C01C C017 123.1(3) . . ?
C02I C01D H01M 119.7 . . ?
C02I C01D C02Q 120.5(3) . . ?
C02Q C01D H01M 119.7 . . ?
C02O C01E H01L 119.9 . . ?
C031 C01E H01L 119.9 . . ?
C031 C01E C02O 120.2(5) . . ?
C011 C01F H01A 109.1 . . ?
C011 C01F H01B 109.1 . . ?
C015 C01F C011 112.7(2) . . ?
C015 C01F H01A 109.1 . . ?
C015 C01F H01B 109.1 . . ?
H01A C01F H01B 107.8 . . ?
C00X C01G O00A 118.6(3) . . ?
C02Z C01G O00A 115.8(3) . . ?
C02Z C01G C00X 125.5(3) . . ?
C00Y C01H O008 118.3(3) . . ?
C01C C01H O008 115.6(3) . . ?
C01C C01H C00Y 125.8(3) . . ?
C01C C01I C02H 122.6(3) . . ?
C01J C01I C01C 117.6(3) . . ?
C01J C01I C02H 119.7(3) . . ?
C01I C01J O00H 117.2(3) . . ?
C01I C01J C01Y 125.4(3) . . ?
C01Y C01J O00H 117.3(3) . . ?
C01L C01K C036 118.7(3) . . ?
C01N C01K C01L 117.6(3) . . ?
C01N C01K C036 123.6(3) . . ?
C01K C01L O00M 115.4(3) . . ?
C01R C01L O00M 119.4(3) . . ?
C01R C01L C01K 124.9(3) . . ?
C015 C01M O00B 118.7(3) . . ?
C015 C01M C01N 125.3(3) . . ?
C01N C01M O00B 115.8(3) . . ?
C01K C01N C01M 117.4(3) . . ?
C01K C01N C027 122.5(3) . . ?
C01M C01N C027 120.2(3) . . ?
H01J C01O H01K 107.9 . . ?
C01S C01O H01J 109.2 . . ?
C01S C01O H01K 109.2 . . ?
C01Y C01O H01J 109.2 . . ?
C01Y C01O H01K 109.2 . . ?
C01Y C01O C01S 112.2(2) . . ?
C00O C01P C02G 121.6(3) . . ?
C00T C01P C00O 117.9(3) . . ?
C00T C01P C02G 120.5(3) . . ?
C024 C01Q H01Q 119.4 . . ?
C03A C01Q H01Q 119.4 . . ?
C03A C01Q C024 121.1(13) . . ?
C015 C01R C02A 123.6(3) . . ?
C01L C01R C015 117.3(3) . . ?
C01L C01R C02A 119.0(3) . . ?
C00X C01S C01O 122.9(3) . . ?
C016 C01S C00X 117.8(3) . . ?
C016 C01S C01O 119.2(3) . . ?
C021 C01T H01T 118.9 . . ?
C021 C01T C040 122.2(4) . . ?
C040 C01T H01T 118.9 . . ?
C016 C01U C02Z 116.7(3) . . ?
C016 C01U C035 120.8(3) . . ?
C02Z C01U C035 122.6(3) . . ?
C03E C01V C03J 119.7(3) . . ?
C03G C01V C03E 117.8(4) . . ?
C03G C01V C03J 122.4(3) . . ?
C02Y C01W H01W 119.7 . . ?
C02Y C01W C042 120.6(4) . . ?
C042 C01W H01W 119.7 . . ?
C033 C01X H01X 120.6 . . ?
C03Q C01X H01X 120.6 . . ?
C03Q C01X C033 118.8(4) . . ?
C00Y C01Y C01O 123.3(3) . . ?
C01J C01Y C00Y 116.7(3) . . ?
C01J C01Y C01O 120.0(3) . . ?
C03W C01Z H01Z 120.4 . . ?
C03W C01Z C041 119.2(5) . . ?
C041 C01Z H01Z 120.4 . . ?
C00Z C020 C028 121.8(3) . . ?
C02T C020 C00Z 117.6(3) . . ?
C02T C020 C028 120.5(3) . . ?
C01T C021 C02F 117.7(4) . . ?
C01T C021 C038 121.7(3) . . ?
C02F C021 C038 120.5(4) . . ?
C00Z C022 O00N 115.7(3) . . ?
C02D C022 O00N 118.4(3) . . ?
C02D C022 C00Z 125.9(3) . . ?
C039 C023 C02M 120.7(3) . . ?
C03B C023 C02M 121.7(3) . . ?
C03B C023 C039 117.6(3) . . ?
C01Q C024 P004 114.8(12) . . ?
C03N C024 P004 122.5(15) . . ?
C03N C024 C01Q 122.3(17) . . ?
C00O C025 O00C 115.4(3) . . ?
C02C C025 O00C 119.2(3) . . ?
C02C C025 C00O 125.1(3) . . ?
C014 C026 H026 120.0 . . ?
C014 C026 C03F 120.0(5) . . ?
C03F C026 H026 120.0 . . ?
C01N C027 H02A 109.5 . . ?
C01N C027 H02B 109.5 . . ?
C01N C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C020 C028 H02D 109.5 . . ?
C020 C028 H02E 109.5 . . ?
C020 C028 H02F 109.5 . . ?
H02D C028 H02E 109.5 . . ?
H02D C028 H02F 109.5 . . ?
H02E C028 H02F 109.5 . . ?
C02L C029 H029 119.7 . . ?
C02L C029 C02U 120.5(4) . . ?
C02U C029 H029 119.7 . . ?
C01R C02A H02G 108.6 . . ?
C01R C02A H02H 108.6 . . ?
C01R C02A C02C 114.7(2) . . ?
H02G C02A H02H 107.6 . . ?
C02C C02A H02G 108.6 . . ?
C02C C02A H02H 108.6 . . ?
H02P C02B H02Q 109.5 . . ?
H02P C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
C02Z C02B H02P 109.5 . . ?
C02Z C02B H02Q 109.5 . . ?
C02Z C02B H02R 109.5 . . ?
C00R C02C C02A 122.8(3) . . ?
C025 C02C C00R 117.6(3) . . ?
C025 C02C C02A 119.5(3) . . ?
C011 C02D C032 123.6(3) . . ?
C022 C02D C011 116.6(3) . . ?
C022 C02D C032 119.7(3) . . ?
C00E C02E H02I 119.3 . . ?
C00E C02E C03Q 121.3(4) . . ?
C03Q C02E H02I 119.3 . . ?
C021 C02F H22 119.9 . . ?
C03M C02F C021 120.1(6) . . ?
C03M C02F H22 119.9 . . ?
C01P C02G H02J 109.5 . . ?
C01P C02G H02K 109.5 . . ?
C01P C02G H02L 109.5 . . ?
H02J C02G H02K 109.5 . . ?
H02J C02G H02L 109.5 . . ?
H02K C02G H02L 109.5 . . ?
C01I C02H H02S 109.5 . . ?
C01I C02H H02T 109.5 . . ?
C01I C02H H02U 109.5 . . ?
H02S C02H H02T 109.5 . . ?
H02S C02H H02U 109.5 . . ?
H02T C02H H02U 109.5 . . ?
C01D C02I C02L 118.2(3) . . ?
C01D C02I C03C 122.1(3) . . ?
C02L C02I C03C 119.7(3) . . ?
C02N C02J H02V 120.8 . . ?
C02S C02J H02V 120.8 . . ?
C02S C02J C02N 118.4(7) . . ?
C031 C02K H12 119.7 . . ?
C031 C02K C03K 120.6(4) . . ?
C03K C02K H12 119.7 . . ?
C029 C02L C02I 120.5(3) . . ?
C029 C02L H17 119.7 . . ?
C02I C02L H17 119.7 . . ?
C023 C02M H02Y 109.5 . . ?
C023 C02M H 109.5 . . ?
C023 C02M HA 109.5 . . ?
H02Y C02M H 109.5 . . ?
H02Y C02M HA 109.5 . . ?
H C02M HA 109.5 . . ?
C02J C02N P003 121.3(4) . . ?
C03T C02N P003 119.0(4) . . ?
C03T C02N C02J 119.7(5) . . ?
C01E C02O H13 120.0 . . ?
C030 C02O C01E 119.9(4) . . ?
C030 C02O H13 120.0 . . ?
H18 C02P HB 109.5 . . ?
H18 C02P HC 109.5 . . ?
HB C02P HC 109.5 . . ?
C03C C02P H18 109.5 . . ?
C03C C02P HB 109.5 . . ?
C03C C02P HC 109.5 . . ?
C01D C02Q H19 119.7 . . ?
C02U C02Q C01D 120.6(3) . . ?
C02U C02Q H19 119.7 . . ?
C00Z C02R H02M 109.5 . . ?
C00Z C02R H02N 109.5 . . ?
C00Z C02R H02O 109.5 . . ?
H02M C02R H02N 109.5 . . ?
H02M C02R H02O 109.5 . . ?
H02N C02R H02O 109.5 . . ?
C02J C02S H02Z 118.4 . . ?
C03X C02S C02J 123.1(8) . . ?
C03X C02S H02Z 118.4 . . ?
C011 C02T O007 117.9(3) . . ?
C020 C02T O007 116.8(3) . . ?
C020 C02T C011 125.2(3) . . ?
C029 C02U H20 120.2 . . ?
C02Q C02U C029 119.6(3) . . ?
C02Q C02U H20 120.2 . . ?
C00V C02V C00P 122.6(3) . . ?
C03B C02V C00P 120.4(3) . . ?
C03B C02V C00V 116.9(3) . . ?
C03A C02W H02W 120.3 . . ?
C3 C02W H02W 120.3 . . ?
C3 C02W C03A 119.4(13) . . ?
C03R C02X H02X 119.7 . . ?
C03S C02X H02X 119.7 . . ?
C03S C02X C03R 120.6(5) . . ?
C01B C02Y H02 119.7 . . ?
C01W C02Y C01B 120.6(5) . . ?
C01W C02Y H02 119.7 . . ?
C01G C02Z C01U 118.0(3) . . ?
C01G C02Z C02B 120.4(3) . . ?
C01U C02Z C02B 121.7(3) . . ?
C02O C030 C03D 120.7(3) . . ?
C02O C030 C03K 119.0(4) . . ?
C03K C030 C03D 120.3(3) . . ?
C01E C031 H031 119.9 . . ?
C02K C031 C01E 120.2(5) . . ?
C02K C031 H031 119.9 . . ?
C00R C032 C02D 117.1(2) . . ?
C00R C032 H03A 108.0 . . ?
C00R C032 H03B 108.0 . . ?
C02D C032 H03A 108.0 . . ?
C02D C032 H03B 108.0 . . ?
H03A C032 H03B 107.3 . . ?
C01X C033 H033 119.7 . . ?
C01X C033 C03V 120.7(4) . . ?
C03V C033 H033 119.7 . . ?
C00O C034 H03C 109.5 . . ?
C00O C034 H03D 109.5 . . ?
C00O C034 H03E 109.5 . . ?
H03C C034 H03D 109.5 . . ?
H03C C034 H03E 109.5 . . ?
H03D C034 H03E 109.5 . . ?
C01U C035 H03J 109.5 . . ?
C01U C035 H03K 109.5 . . ?
C01U C035 H03L 109.5 . . ?
H03J C035 H03K 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
C01K C036 H03F 109.5 . . ?
C01K C036 H03G 109.5 . . ?
C01K C036 H03H 109.5 . . ?
H03F C036 H03G 109.5 . . ?
H03F C036 H03H 109.5 . . ?
H03G C036 H03H 109.5 . . ?
C010 C037 H037 119.9 . . ?
C010 C037 C042 120.3(5) . . ?
C042 C037 H037 119.9 . . ?
O01A C038 C021 110.5(3) . . ?
O01A C038 H038 108.6 . . ?
O01A C038 C03L 106.2(3) . . ?
C021 C038 H038 108.6 . . ?
C021 C038 C03L 114.2(3) . . ?
C03L C038 H038 108.6 . . ?
C012 C039 C019 120.7(3) . . ?
C012 C039 C023 117.3(3) . . ?
C023 C039 C019 122.0(3) . . ?
C01Q C03A C02W 118.9(14) . . ?
C01Q C03A H03I 120.6 . . ?
C02W C03A H03I 120.6 . . ?
C023 C03B O00D 115.7(3) . . ?
C023 C03B C02V 125.7(3) . . ?
C02V C03B O00D 118.5(3) . . ?
O00U C03C C02I 108.2(2) . . ?
O00U C03C C02P 111.7(3) . . ?
O00U C03C H21 108.2 . . ?
C02I C03C C02P 112.2(3) . . ?
C02I C03C H21 108.2 . . ?
C02P C03C H21 108.2 . . ?
O00Q C03D C030 112.2(3) . . ?
O00Q C03D H14 106.8 . . ?
O00Q C03D C03H 111.2(3) . . ?
C030 C03D H14 106.8 . . ?
C03H C03D C030 112.6(3) . . ?
C03H C03D H14 106.8 . . ?
C01V C03E H03O 119.1 . . ?
C03O C03E C01V 121.9(4) . . ?
C03O C03E H03O 119.1 . . ?
C026 C03F P005 122.3(3) . . ?
C026 C03F C03R 119.1(4) . . ?
C03R C03F P005 118.1(3) . . ?
C01V C03G H03W 119.5 . . ?
C01V C03G C2 121.0(4) . . ?
C2 C03G H03W 119.5 . . ?
C03D C03H H15 109.5 . . ?
C03D C03H HD 109.5 . . ?
C03D C03H HE 109.5 . . ?
H15 C03H HD 109.5 . . ?
H15 C03H HE 109.5 . . ?
HD C03H HE 109.5 . . ?
C03P C8 H8 117.7 . . ?
C03P C8 C9 124.5(15) . . ?
C9 C8 H8 117.7 . . ?
O00L C03J C01V 107.5(3) . . ?
O00L C03J H03Y 107.6 . . ?
O00L C03J C03Y 111.4(3) . . ?
C01V C03J H03Y 107.6 . . ?
C03Y C03J C01V 115.0(4) . . ?
C03Y C03J H03Y 107.6 . . ?
C02K C03K C030 119.9(4) . . ?
C02K C03K H16 120.0 . . ?
C030 C03K H16 120.0 . . ?
C038 C03L H23 109.5 . . ?
C038 C03L HF 109.5 . . ?
C038 C03L HG 109.5 . . ?
H23 C03L HF 109.5 . . ?
H23 C03L HG 109.5 . . ?
HF C03L HG 109.5 . . ?
C02F C03M H24 119.7 . . ?
C1 C03M C02F 120.6(5) . . ?
C1 C03M H24 119.7 . . ?
C024 C03N H03N 121.2 . . ?
C024 C03N C3 117.6(15) . . ?
C3 C03N H03N 121.2 . . ?
C03E C03O H03Z 120.2 . . ?
C03E C03O C03Z 119.7(4) . . ?
C03Z C03O H03Z 120.2 . . ?
C8 C03P H03M 121.7 . . ?
C041 C03P C8 116.6(9) . . ?
C041 C03P H03M 121.7 . . ?
C041 C03P H03P 120.5 . . ?
C041 C03P C10 118.9(11) . . ?
C10 C03P H03P 120.5 . . ?
C01X C03Q C02E 120.4(4) . . ?
C01X C03Q H03Q 119.8 . . ?
C02E C03Q H03Q 119.8 . . ?
C02X C03R C03F 119.7(5) . . ?
C02X C03R H03R 120.2 . . ?
C03F C03R H03R 120.2 . . ?
C014 C03S C02X 120.8(4) . . ?
C014 C03S H03S 119.6 . . ?
C02X C03S H03S 119.6 . . ?
C02N C03T H03T 120.5 . . ?
C02N C03T C03U 119.0(7) . . ?
C03U C03T H03T 120.5 . . ?
C03T C03U H03U 119.7 . . ?
C03X C03U C03T 120.5(7) . . ?
C03X C03U H03U 119.7 . . ?
C00E C03V C033 120.8(4) . . ?
C00E C03V H03V 119.6 . . ?
C033 C03V H03V 119.6 . . ?
C01Z C03W P006 117.7(3) . . ?
C01Z C03W C11 115.2(10) . . ?
C9 C03W P006 121.1(7) . . ?
C9 C03W C01Z 120.4(8) . . ?
C11 C03W P006 123.5(8) . . ?
C02S C03X C03U 119.1(7) . . ?
C02S C03X H03X 120.5 . . ?
C03U C03X H03X 120.5 . . ?
C03J C03Y H03 109.5 . . ?
C03J C03Y HH 109.5 . . ?
C03J C03Y HI 109.5 . . ?
H03 C03Y HH 109.5 . . ?
H03 C03Y HI 109.5 . . ?
HH C03Y HI 109.5 . . ?
C03O C03Z H1 120.4 . . ?
C2 C03Z C03O 119.2(4) . . ?
C2 C03Z H1 120.4 . . ?
C01T C040 H040 120.5 . . ?
C1 C040 C01T 119.1(6) . . ?
C1 C040 H040 120.5 . . ?
C01Z C041 H041 119.4 . . ?
C03P C041 C01Z 121.2(5) . . ?
C03P C041 H041 119.4 . . ?
C01W C042 C037 119.3(5) . . ?
C01W C042 H042 120.4 . . ?
C037 C042 H042 120.4 . . ?
C8 C9 H9 122.1 . . ?
C03W C9 C8 115.8(14) . . ?
C03W C9 H9 122.1 . . ?
C03M C1 H1A 119.9 . . ?
C040 C1 C03M 120.2(6) . . ?
C040 C1 H1A 119.9 . . ?
C03G C2 H2 119.8 . . ?
C03Z C2 C03G 120.5(4) . . ?
C03Z C2 H2 119.8 . . ?
C02W C3 H3 119.8 . . ?
C03N C3 C02W 120.3(11) . . ?
C03N C3 H3 119.8 . . ?
C0 C4 H4 119.3 . . ?
C6 C4 H4 119.3 . . ?
C6 C4 C0 121.4(8) . . ?
C4 C0 P004 121.0(5) . . ?
C7 C0 P004 119.8(6) . . ?
C7 C0 C4 119.1(7) . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C3A 123.0(8) . . ?
C3A C5 H5 118.5 . . ?
C4 C6 H6 120.7 . . ?
C5 C6 C4 118.6(8) . . ?
C5 C6 H6 120.7 . . ?
C0 C7 H7 119.8 . . ?
C0 C7 C3A 120.4(8) . . ?
C3A C7 H7 119.8 . . ?
C5 C3A C7 117.4(9) . . ?
C5 C3A H3A 121.3 . . ?
C7 C3A H3A 121.3 . . ?
C03P C10 H10 121.9 . . ?
C03P C10 C11 116.1(17) . . ?
C11 C10 H10 121.9 . . ?
C03W C11 C10 123.5(15) . . ?
C03W C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?

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 C00E C02E C03Q -178.2(6) . . . . ?
P001 C00E C03V C033 177.4(6) . . . . ?
P001 O00F C00T C00R -78.6(3) . . . . ?
P001 O00F C00T C01P 104.7(3) . . . . ?
P001 O00N C022 C00Z -100.9(3) . . . . ?
P001 O00N C022 C02D 81.9(3) . . . . ?
P002 O00H C01J C01I 97.4(3) . . . . ?
P002 O00H C01J C01Y -87.3(3) . . . . ?
P002 O00S C016 C01S 86.0(3) . . . . ?
P002 O00S C016 C01U -97.9(3) . . . . ?
P002 C010 C01B C02Y -173.4(3) . . . . ?
P002 C010 C037 C042 172.5(3) . . . . ?
P003 O008 C01H C00Y 82.7(3) . . . . ?
P003 O008 C01H C01C -103.6(3) . . . . ?
P003 O00J C012 C00V -82.5(3) . . . . ?
P003 O00J C012 C039 100.9(3) . . . . ?
P003 C02N C03T C03U 176.5(4) . . . . ?
P004 O00C C025 C00O -101.2(3) . . . . ?
P004 O00C C025 C02C 83.6(3) . . . . ?
P004 O00M C01L C01K 103.4(3) . . . . ?
P004 O00M C01L C01R -82.4(3) . . . . ?
P004 C024 C03N C3 178.0(13) . . . . ?
P004 C0 C7 C3A 178.1(7) . . . . ?
P005 O007 C02T C011 -85.9(3) . . . . ?
P005 O007 C02T C020 97.6(3) . . . . ?
P005 O00B C01M C015 85.6(3) . . . . ?
P005 O00B C01M C01N -99.6(3) . . . . ?
P005 C03F C03R C02X 174.3(4) . . . . ?
P006 O00A C01G C00X -81.5(3) . . . . ?
P006 O00A C01G C02Z 102.1(3) . . . . ?
P006 O00D C03B C023 -104.0(3) . . . . ?
P006 O00D C03B C02V 78.4(3) . . . . ?
P006 C03W C9 C8 178.5(11) . . . . ?
P006 C03W C11 C10 175.9(16) . . . . ?
O007 P005 O00B C01M -86.4(3) . . . . ?
O007 P005 C03F C026 -132.9(3) . . . . ?
O007 P005 C03F C03R 55.0(3) . . . . ?
O008 P003 O00J C012 90.2(2) . . . . ?
O008 P003 C02N C02J 59.8(4) . . . . ?
O008 P003 C02N C03T -117.1(3) . . . . ?
O009 P001 C00E C02E -173.1(5) . . . . ?
O009 P001 C00E C03V 10.3(5) . . . . ?
O009 P001 O00F C00T -29.9(3) . . . . ?
O009 P001 O00N C022 27.6(3) . . . . ?
O00A P006 O00D C03B -95.6(2) . . . . ?
O00A P006 C03W C01Z 106.9(4) . . . . ?
O00A P006 C03W C9 -83.6(14) . . . . ?
O00A P006 C03W C11 -50.5(17) . . . . ?
O00A C01G C02Z C01U 173.4(3) . . . . ?
O00A C01G C02Z C02B -5.6(5) . . . . ?
O00B P005 O007 C02T 86.9(3) . . . . ?
O00B P005 C03F C026 -24.1(4) . . . . ?
O00B P005 C03F C03R 163.8(3) . . . . ?
O00B C01M C01N C01K -171.6(3) . . . . ?
O00B C01M C01N C027 9.2(4) . . . . ?
O00C P004 O00M C01L 87.8(3) . . . . ?
O00C P004 C0 C4 -129.3(5) . . . . ?
O00C P004 C0 C7 54.6(7) . . . . ?
O00C C025 C02C C00R 175.1(3) . . . . ?
O00C C025 C02C C02A -1.7(4) . . . . ?
O00D P006 O00A C01G 96.7(2) . . . . ?
O00D P006 C03W C01Z -145.2(4) . . . . ?
O00D P006 C03W C9 24.4(14) . . . . ?
O00D P006 C03W C11 57.4(18) . . . . ?
C00E P001 O00F C00T -157.1(2) . . . . ?
C00E P001 O00N C022 154.6(2) . . . . ?
C00E C02E C03Q C01X 3.3(12) . . . . ?
O00F P001 C00E C02E -47.3(5) . . . . ?
O00F P001 C00E C03V 136.2(4) . . . . ?
O00F P001 O00N C022 -97.0(2) . . . . ?
O00F C00T C01P C00O 175.8(3) . . . . ?
O00F C00T C01P C02G -3.3(4) . . . . ?
O00G P003 O008 C01H 37.2(3) . . . . ?
O00G P003 O00J C012 -36.6(3) . . . . ?
O00G P003 C02N C02J -174.3(4) . . . . ?
O00G P003 C02N C03T 8.7(4) . . . . ?
O00H P002 O00S C016 -85.1(3) . . . . ?
O00H P002 C010 C01B -160.6(3) . . . . ?
O00H P002 C010 C037 26.6(3) . . . . ?
O00H C01J C01Y C00Y -169.9(2) . . . . ?
O00H C01J C01Y C01O 8.6(4) . . . . ?
O00I P002 O00H C01J -40.2(3) . . . . ?
O00I P002 O00S C016 41.8(3) . . . . ?
O00I P002 C010 C01B 73.8(3) . . . . ?
O00I P002 C010 C037 -99.0(3) . . . . ?
O00J P003 O008 C01H -89.6(3) . . . . ?
O00J P003 C02N C02J -47.0(4) . . . . ?
O00J P003 C02N C03T 136.1(3) . . . . ?
O00J C012 C039 C019 0.2(5) . . . . ?
O00J C012 C039 C023 177.9(3) . . . . ?
O00K P005 O007 C02T -39.8(3) . . . . ?
O00K P005 O00B C01M 40.4(3) . . . . ?
O00K P005 C03F C026 101.3(3) . . . . ?
O00K P005 C03F C03R -70.9(3) . . . . ?
O00M P004 O00C C025 -88.8(2) . . . . ?
O00M P004 C0 C4 122.6(5) . . . . ?
O00M P004 C0 C7 -53.5(7) . . . . ?
O00M C01L C01R C015 -170.1(2) . . . . ?
O00M C01L C01R C02A 5.9(4) . . . . ?
O00N P001 C00E C02E 60.3(5) . . . . ?
O00N P001 C00E C03V -116.2(4) . . . . ?
O00N P001 O00F C00T 95.5(2) . . . . ?
O00N C022 C02D C011 173.3(3) . . . . ?
O00N C022 C02D C032 -2.7(4) . . . . ?
C00O C025 C02C C00R 0.4(5) . . . . ?
C00O C025 C02C C02A -176.4(3) . . . . ?
C00P C00X C01G O00A 3.6(4) . . . . ?
C00P C00X C01G C02Z 179.7(3) . . . . ?
C00P C00X C01S C016 -176.2(3) . . . . ?
C00P C00X C01S C01O 3.7(5) . . . . ?
C00P C02V C03B O00D 2.5(4) . . . . ?
C00P C02V C03B C023 -174.8(3) . . . . ?
C00R C00T C01P C00O -0.6(5) . . . . ?
C00R C00T C01P C02G -179.8(3) . . . . ?
O00S P002 O00H C01J 86.5(2) . . . . ?
O00S P002 C010 C01B -51.8(3) . . . . ?
O00S P002 C010 C037 135.4(3) . . . . ?
O00S C016 C01S C00X 171.9(3) . . . . ?
O00S C016 C01S C01O -8.1(4) . . . . ?
O00S C016 C01U C02Z -171.5(3) . . . . ?
O00S C016 C01U C035 8.7(5) . . . . ?
C00T C00R C02C C025 1.0(4) . . . . ?
C00T C00R C02C C02A 177.7(3) . . . . ?
C00T C00R C032 C02D 90.2(4) . . . . ?
C00V C00W C00Y C01H -83.9(4) . . . . ?
C00V C00W C00Y C01Y 99.9(3) . . . . ?
C00V C012 C039 C019 -176.2(3) . . . . ?
C00V C012 C039 C023 1.6(5) . . . . ?
C00V C02V C03B O00D 177.7(2) . . . . ?
C00V C02V C03B C023 0.3(5) . . . . ?
C00W C00V C012 O00J -0.1(4) . . . . ?
C00W C00V C012 C039 176.2(3) . . . . ?
C00W C00V C02V C00P -2.0(4) . . . . ?
C00W C00V C02V C03B -177.0(3) . . . . ?
C00W C00Y C01H O008 -6.7(4) . . . . ?
C00W C00Y C01H C01C -179.6(3) . . . . ?
C00W C00Y C01Y C01J 175.4(3) . . . . ?
C00W C00Y C01Y C01O -3.1(4) . . . . ?
C00X C00P C02V C00V 92.9(3) . . . . ?
C00X C00P C02V C03B -92.2(4) . . . . ?
C00X C01G C02Z C01U -2.7(5) . . . . ?
C00X C01G C02Z C02B 178.3(4) . . . . ?
C00Z C020 C02T O007 171.6(3) . . . . ?
C00Z C020 C02T C011 -4.5(5) . . . . ?
C00Z C022 C02D C011 -3.6(5) . . . . ?
C00Z C022 C02D C032 -179.6(3) . . . . ?
C010 P002 O00H C01J -166.3(2) . . . . ?
C010 P002 O00S C016 168.3(2) . . . . ?
C010 C01B C02Y C01W -0.2(7) . . . . ?
C010 C037 C042 C01W 1.4(7) . . . . ?
C011 C02D C032 C00R 98.1(4) . . . . ?
C012 C00V C00W C00Y 92.4(3) . . . . ?
C012 C00V C02V C00P 174.3(3) . . . . ?
C012 C00V C02V C03B -0.7(4) . . . . ?
O013 P004 O00C C025 38.7(3) . . . . ?
O013 P004 O00M C01L -39.5(3) . . . . ?
O013 P004 C0 C4 -2.4(6) . . . . ?
O013 P004 C0 C7 -178.5(6) . . . . ?
C014 C026 C03F P005 -173.3(4) . . . . ?
C014 C026 C03F C03R -1.2(6) . . . . ?
C015 C01M C01N C01K 2.8(5) . . . . ?
C015 C01M C01N C027 -176.4(3) . . . . ?
C015 C01R C02A C02C -99.4(4) . . . . ?
C016 C01U C02Z C01G -1.0(5) . . . . ?
C016 C01U C02Z C02B 178.0(3) . . . . ?
C017 C01C C01H O008 10.8(4) . . . . ?
C017 C01C C01H C00Y -176.1(3) . . . . ?
C017 C01C C01I C01J 180.0(3) . . . . ?
C017 C01C C01I C02H -2.1(5) . . . . ?
O018 P006 O00A C01G -28.4(3) . . . . ?
O018 P006 O00D C03B 30.0(3) . . . . ?
O018 P006 C03W C01Z -19.2(5) . . . . ?
O018 P006 C03W C9 150.4(14) . . . . ?
O018 P006 C03W C11 -176.6(17) . . . . ?
C01B C010 C037 C042 -0.1(6) . . . . ?
C01C C01I C01J O00H 170.1(3) . . . . ?
C01C C01I C01J C01Y -4.8(5) . . . . ?
C01D C02I C02L C029 -0.4(6) . . . . ?
C01D C02I C03C O00U 29.6(4) . . . . ?
C01D C02I C03C C02P -94.0(4) . . . . ?
C01D C02Q C02U C029 -1.5(7) . . . . ?
C01E C02O C030 C03D -178.4(4) . . . . ?
C01E C02O C030 C03K 1.2(6) . . . . ?
C01F C011 C02D C022 -179.5(3) . . . . ?
C01F C011 C02D C032 -3.6(5) . . . . ?
C01F C011 C02T O007 7.4(4) . . . . ?
C01F C011 C02T C020 -176.5(3) . . . . ?
C01F C015 C01M O00B -8.0(4) . . . . ?
C01F C015 C01M C01N 177.8(3) . . . . ?
C01F C015 C01R C01L 178.9(3) . . . . ?
C01F C015 C01R C02A 3.1(4) . . . . ?
C01G C00X C01S C016 0.0(4) . . . . ?
C01G C00X C01S C01O 180.0(3) . . . . ?
C01H C00Y C01Y C01J -1.0(4) . . . . ?
C01H C00Y C01Y C01O -179.4(3) . . . . ?
C01H C01C C01I C01J 0.5(4) . . . . ?
C01H C01C C01I C02H 178.4(3) . . . . ?
C01I C01C C01H O008 -169.7(3) . . . . ?
C01I C01C C01H C00Y 3.4(5) . . . . ?
C01I C01J C01Y C00Y 5.0(4) . . . . ?
C01I C01J C01Y C01O -176.5(3) . . . . ?
C01K C01L C01R C015 3.5(4) . . . . ?
C01K C01L C01R C02A 179.6(3) . . . . ?
C01L C01K C01N C01M 1.9(4) . . . . ?
C01L C01K C01N C027 -179.0(3) . . . . ?
C01L C01R C02A C02C 84.8(4) . . . . ?
C01M C015 C01F C011 -86.8(3) . . . . ?
C01M C015 C01R C01L 1.1(4) . . . . ?
C01M C015 C01R C02A -174.7(3) . . . . ?
C01N C01K C01L O00M 168.8(3) . . . . ?
C01N C01K C01L C01R -5.1(5) . . . . ?
C01P C00O C025 O00C -176.8(3) . . . . ?
C01P C00O C025 C02C -2.0(5) . . . . ?
C01Q C024 C03N C3 6(3) . . . . ?
C01R C015 C01F C011 95.5(4) . . . . ?
C01R C015 C01M O00B 169.9(3) . . . . ?
C01R C015 C01M C01N -4.4(4) . . . . ?
C01R C02A C02C C00R 91.2(4) . . . . ?
C01R C02A C02C C025 -92.2(3) . . . . ?
C01S C00X C01G O00A -172.8(3) . . . . ?
C01S C00X C01G C02Z 3.2(5) . . . . ?
C01S C016 C01U C02Z 4.3(5) . . . . ?
C01S C016 C01U C035 -175.5(3) . . . . ?
C01S C01O C01Y C00Y -94.3(3) . . . . ?
C01S C01O C01Y C01J 87.4(3) . . . . ?
C01T C021 C02F C03M 1.8(6) . . . . ?
C01T C021 C038 O01A 82.9(4) . . . . ?
C01T C021 C038 C03L -36.7(5) . . . . ?
C01T C040 C1 C03M 0.3(9) . . . . ?
C01U C016 C01S C00X -3.8(5) . . . . ?
C01U C016 C01S C01O 176.3(3) . . . . ?
C01V C03E C03O C03Z -2.8(8) . . . . ?
C01V C03G C2 C03Z -1.6(9) . . . . ?
C01X C033 C03V C00E -1.5(12) . . . . ?
C01Y C00Y C01H O008 169.8(2) . . . . ?
C01Y C00Y C01H C01C -3.2(5) . . . . ?
C01Y C01O C01S C00X 92.4(4) . . . . ?
C01Y C01O C01S C016 -87.6(4) . . . . ?
C01Z C03W C9 C8 -12.3(19) . . . . ?
C01Z C03W C11 C10 18(3) . . . . ?
C020 C00Z C022 O00N -174.2(3) . . . . ?
C020 C00Z C022 C02D 2.8(5) . . . . ?
C021 C01T C040 C1 1.1(7) . . . . ?
C021 C02F C03M C1 -0.6(9) . . . . ?
C022 C00Z C020 C028 -178.2(3) . . . . ?
C022 C00Z C020 C02T 1.2(5) . . . . ?
C022 C02D C032 C00R -86.2(4) . . . . ?
C024 P004 O00C C025 173.4(7) . . . . ?
C024 P004 O00M C01L -174.5(7) . . . . ?
C024 C01Q C03A C02W 3(3) . . . . ?
C024 C03N C3 C02W -6(2) . . . . ?
C025 C00O C01P C00T 2.0(5) . . . . ?
C025 C00O C01P C02G -178.9(3) . . . . ?
C026 C014 C03S C02X 0.9(8) . . . . ?
C026 C03F C03R C02X 1.9(6) . . . . ?
C028 C020 C02T O007 -8.9(5) . . . . ?
C028 C020 C02T C011 175.0(3) . . . . ?
C02C C00R C00T O00F -177.2(2) . . . . ?
C02C C00R C00T C01P -0.9(5) . . . . ?
C02C C00R C032 C02D -94.0(4) . . . . ?
C02D C011 C01F C015 -92.4(4) . . . . ?
C02D C011 C02T O007 -172.4(3) . . . . ?
C02D C011 C02T C020 3.7(5) . . . . ?
C02E C00E C03V C033 0.6(10) . . . . ?
C02F C021 C038 O01A -94.5(4) . . . . ?
C02F C021 C038 C03L 145.9(4) . . . . ?
C02F C03M C1 C040 -0.5(10) . . . . ?
C02H C01I C01J O00H -7.9(4) . . . . ?
C02H C01I C01J C01Y 177.2(3) . . . . ?
C02I C01D C02Q C02U 1.0(6) . . . . ?
C02J C02N C03T C03U -0.5(7) . . . . ?
C02J C02S C03X C03U 0.2(12) . . . . ?
C02L C029 C02U C02Q 1.0(8) . . . . ?
C02L C02I C03C O00U -150.8(3) . . . . ?
C02L C02I C03C C02P 85.6(4) . . . . ?
C02M C023 C039 C012 179.1(3) . . . . ?
C02M C023 C039 C019 -3.2(5) . . . . ?
C02M C023 C03B O00D 2.6(5) . . . . ?
C02M C023 C03B C02V -179.9(3) . . . . ?
C02N P003 O008 C01H 164.4(3) . . . . ?
C02N P003 O00J C012 -165.3(3) . . . . ?
C02N C02J C02S C03X -3.4(11) . . . . ?
C02N C03T C03U C03X -2.7(9) . . . . ?
C02O C01E C031 C02K 2.4(8) . . . . ?
C02O C030 C03D O00Q -117.9(4) . . . . ?
C02O C030 C03D C03H 115.7(4) . . . . ?
C02O C030 C03K C02K 1.7(6) . . . . ?
C02Q C01D C02I C02L 0.0(5) . . . . ?
C02Q C01D C02I C03C 179.6(3) . . . . ?
C02R C00Z C020 C028 2.4(6) . . . . ?
C02R C00Z C020 C02T -178.2(3) . . . . ?
C02R C00Z C022 O00N 5.2(5) . . . . ?
C02R C00Z C022 C02D -177.8(3) . . . . ?
C02S C02J C02N P003 -173.5(5) . . . . ?
C02S C02J C02N C03T 3.4(8) . . . . ?
C02T C011 C01F C015 87.7(4) . . . . ?
C02T C011 C02D C022 0.4(4) . . . . ?
C02T C011 C02D C032 176.2(3) . . . . ?
C02U C029 C02L C02I -0.1(8) . . . . ?
C02V C00P C00X C01G 85.7(4) . . . . ?
C02V C00P C00X C01S -98.2(4) . . . . ?
C02V C00V C00W C00Y -91.4(4) . . . . ?
C02V C00V C012 O00J -176.5(3) . . . . ?
C02V C00V C012 C039 -0.2(5) . . . . ?
C02Y C01W C042 C037 -2.1(7) . . . . ?
C031 C01E C02O C030 -3.3(7) . . . . ?
C031 C02K C03K C030 -2.6(6) . . . . ?
C032 C00R C00T O00F -1.2(4) . . . . ?
C032 C00R C00T C01P 175.1(3) . . . . ?
C032 C00R C02C C025 -175.0(3) . . . . ?
C032 C00R C02C C02A 1.7(4) . . . . ?
C033 C01X C03Q C02E -4.1(11) . . . . ?
C034 C00O C01P C00T -176.7(3) . . . . ?
C034 C00O C01P C02G 2.4(5) . . . . ?
C034 C00O C025 O00C 1.9(5) . . . . ?
C034 C00O C025 C02C 176.8(3) . . . . ?
C035 C01U C02Z C01G 178.8(3) . . . . ?
C035 C01U C02Z C02B -2.2(6) . . . . ?
C036 C01K C01L O00M -10.7(4) . . . . ?
C036 C01K C01L C01R 175.4(3) . . . . ?
C036 C01K C01N C01M -178.7(3) . . . . ?
C036 C01K C01N C027 0.5(5) . . . . ?
C037 C010 C01B C02Y -0.5(6) . . . . ?
C038 C021 C02F C03M 179.4(4) . . . . ?
C039 C023 C03B O00D -176.4(3) . . . . ?
C039 C023 C03B C02V 1.0(5) . . . . ?
C03A C01Q C024 P004 -177.0(14) . . . . ?
C03A C01Q C024 C03N -4(3) . . . . ?
C03A C02W C3 C03N 6(2) . . . . ?
C03B C023 C039 C012 -1.9(5) . . . . ?
C03B C023 C039 C019 175.9(3) . . . . ?
C03C C02I C02L C029 179.9(4) . . . . ?
C03D C030 C03K C02K -178.7(3) . . . . ?
C03E C01V C03G C2 1.1(7) . . . . ?
C03E C01V C03J O00L -64.6(4) . . . . ?
C03E C01V C03J C03Y 170.8(4) . . . . ?
C03E C03O C03Z C2 2.2(9) . . . . ?
C03F P005 O007 C02T -166.7(3) . . . . ?
C03F P005 O00B C01M 167.1(3) . . . . ?
C03G C01V C03E C03O 1.1(6) . . . . ?
C03G C01V C03J O00L 114.0(4) . . . . ?
C03G C01V C03J C03Y -10.7(6) . . . . ?
C8 C03P C041 C01Z -11(2) . . . . ?
C03J C01V C03E C03O 179.8(4) . . . . ?
C03J C01V C03G C2 -177.5(5) . . . . ?
C03K C02K C031 C01E 0.5(7) . . . . ?
C03K C030 C03D O00Q 62.5(4) . . . . ?
C03K C030 C03D C03H -63.9(5) . . . . ?
C03O C03Z C2 C03G 0.0(10) . . . . ?
C03P C8 C9 C03W -1(3) . . . . ?
C03P C10 C11 C03W 1(3) . . . . ?
C03Q C01X C033 C03V 3.2(11) . . . . ?
C03R C02X C03S C014 -0.2(8) . . . . ?
C03S C014 C026 C03F -0.1(8) . . . . ?
C03S C02X C03R C03F -1.2(7) . . . . ?
C03T C03U C03X C02S 2.8(11) . . . . ?
C03V C00E C02E C03Q -1.5(10) . . . . ?
C03W P006 O00A C01G -154.5(2) . . . . ?
C03W P006 O00D C03B 156.5(2) . . . . ?
C03W C01Z C041 C03P -1.7(12) . . . . ?
C040 C01T C021 C02F -2.1(6) . . . . ?
C040 C01T C021 C038 -179.6(4) . . . . ?
C041 C01Z C03W P006 -176.5(6) . . . . ?
C041 C01Z C03W C9 13.9(16) . . . . ?
C041 C01Z C03W C11 -17.2(17) . . . . ?
C041 C03P C10 C11 -21(3) . . . . ?
C042 C01W C02Y C01B 1.5(7) . . . . ?
C9 C8 C03P C041 13(3) . . . . ?
C3 C02W C03A C01Q -4(3) . . . . ?
C4 C0 C7 C3A 2.0(12) . . . . ?
C0 P004 O00C C025 164.2(3) . . . . ?
C0 P004 O00M C01L -162.9(4) . . . . ?
C0 C4 C6 C5 -0.4(10) . . . . ?
C0 C7 C3A C5 -2.7(14) . . . . ?
C6 C4 C0 P004 -176.5(5) . . . . ?
C6 C4 C0 C7 -0.4(10) . . . . ?
C6 C5 C3A C7 1.9(14) . . . . ?
C3A C5 C6 C4 -0.4(12) . . . . ?
C10 C03P C041 C01Z 21.7(19) . . . . ?

_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_q1_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2251943'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H6 Br Cl O, C45 H39 O9 P3'
_chemical_formula_sum            'C52 H45 Br Cl O10 P3'
_chemical_formula_weight         1038.15
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.3067(2)
_cell_length_b                   17.8379(5)
_cell_length_c                   18.2695(5)
_cell_angle_alpha                95.4670(10)
_cell_angle_beta                 92.2470(10)
_cell_angle_gamma                100.7500(10)
_cell_volume                     2324.79(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7585.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34234
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.359
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_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                7525
_reflns_number_total             8422
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+5.3394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00Q(H00C,H00D), C00S(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C018(H018), C019(H019), C01B(H01M), C01D(H01N), C01F(H01R),
 C01G(H01S), C01J(H01W), C01K(H01X), C01L(H01Y), C01N(H4), C01O(H01Z),
 C01P(H01), C01Q(H5), C01R(H6), C01S(H1), C01U(H2), C01V(H3)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C016(H01D,H01E,H01F), C017(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01E(H01O,H01P,H01Q), C01H(H01T,H01U,H01V), C01T(H7,H,HA)
;
_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
Br01 Br 0.85987(8) 0.43901(3) 0.77593(3) 0.0625(2) Uani 1 1 d . . . . .
P002 P 0.75625(11) -0.03053(4) 0.21476(5) 0.0222(2) Uani 1 1 d . . . . .
P003 P 0.49238(13) 0.24678(5) 0.49967(4) 0.0268(2) Uani 1 1 d . . . . .
Cl04 Cl 0.83648(15) 0.42225(5) 0.59480(5) 0.0434(3) Uani 1 1 d . . . . .
P005 P 0.48737(13) 0.31782(5) 0.09055(5) 0.0289(2) Uani 1 1 d . . . . .
O006 O 0.6185(3) -0.02891(12) 0.14603(12) 0.0249(5) Uani 1 1 d . . . . .
O007 O 0.6225(3) -0.05165(12) 0.27925(13) 0.0247(5) Uani 1 1 d . . . . .
O008 O 0.3528(3) 0.27916(13) 0.44835(12) 0.0275(5) Uani 1 1 d . . . . .
O009 O 0.4086(4) 0.23091(14) 0.05812(13) 0.0301(5) Uani 1 1 d . . . . .
O00A O 0.4219(4) 0.15594(13) 0.48814(12) 0.0292(5) Uani 1 1 d . . . . .
O00B O 0.8946(3) 0.04019(13) 0.23369(14) 0.0306(5) Uani 1 1 d . . . . .
O00C O 0.3673(4) 0.33155(14) 0.15858(13) 0.0301(5) Uani 1 1 d . . . . .
O00D O 0.6906(4) 0.27067(16) 0.48790(14) 0.0369(6) Uani 1 1 d . . . . .
O00E O 0.6898(4) 0.33725(17) 0.10321(16) 0.0426(7) Uani 1 1 d . . . . .
C00F C 0.4446(4) 0.04773(17) 0.30772(17) 0.0213(6) Uani 1 1 d . . . . .
C00G C 0.3942(4) 0.10105(18) 0.36167(18) 0.0223(6) Uani 1 1 d . . . . .
C00H C 0.4408(4) 0.07179(17) 0.16933(17) 0.0211(6) Uani 1 1 d . . . . .
C00I C 0.3889(4) 0.13852(18) 0.14691(17) 0.0225(6) Uani 1 1 d . . . . .
C00J C 0.3817(5) 0.28853(19) 0.37335(17) 0.0235(6) Uani 1 1 d . . . . .
C00K C 0.3184(4) 0.22569(18) 0.32164(17) 0.0212(6) Uani 1 1 d . . . . .
C00L C 0.2434(4) 0.14740(18) 0.34689(18) 0.0224(6) Uani 1 1 d . . . . .
H00A H 0.1515 0.1176 0.3087 0.027 Uiso 1 1 calc R U . . .
H00B H 0.1770 0.1547 0.3925 0.027 Uiso 1 1 calc R U . . .
C00M C 0.5733(5) 0.04139(18) 0.12889(18) 0.0243(7) Uani 1 1 d . . . . .
C00N C 0.4859(5) 0.11001(19) 0.43112(18) 0.0259(7) Uani 1 1 d . . . . .
C00O C 0.5810(4) 0.00795(18) 0.32890(18) 0.0234(6) Uani 1 1 d . . . . .
C00P C 0.3211(4) 0.23892(18) 0.24673(17) 0.0218(6) Uani 1 1 d . . . . .
C00Q C 0.3489(4) 0.02903(18) 0.23084(17) 0.0217(6) Uani 1 1 d . . . . .
H00C H 0.2205 0.0391 0.2336 0.026 Uiso 1 1 calc R U . . .
H00D H 0.3382 -0.0266 0.2166 0.026 Uiso 1 1 calc R U . . .
C00R C 0.4578(5) 0.36197(18) 0.35749(18) 0.0241(7) Uani 1 1 d . . . . .
C00S C 0.2427(4) 0.17663(18) 0.18444(17) 0.0233(6) Uani 1 1 d . . . . .
H00E H 0.1510 0.1367 0.2045 0.028 Uiso 1 1 calc R U . . .
H00F H 0.1751 0.1995 0.1470 0.028 Uiso 1 1 calc R U . . .
C00T C 0.4647(5) 0.37479(18) 0.28318(19) 0.0249(7) Uani 1 1 d . . . . .
C00U C 0.4730(5) 0.16858(19) 0.08602(18) 0.0268(7) Uani 1 1 d . . . . .
C00V C 0.8492(5) -0.11489(18) 0.19261(19) 0.0265(7) Uani 1 1 d . . . . .
O00W O 1.1113(5) 0.7253(2) 0.7543(2) 0.0713(11) Uani 1 1 d . . . . .
C00X C 0.3906(5) 0.31330(19) 0.23128(17) 0.0242(7) Uani 1 1 d . . . . .
C00Y C 0.6609(5) 0.0733(2) 0.06990(19) 0.0298(7) Uani 1 1 d . . . . .
C00Z C 0.6778(5) 0.0193(2) 0.39743(19) 0.0284(7) Uani 1 1 d . . . . .
C010 C 0.6296(5) 0.0731(2) 0.45053(19) 0.0300(7) Uani 1 1 d . . . . .
C011 C 0.5221(6) 0.4261(2) 0.4186(2) 0.0332(8) Uani 1 1 d . . . . .
H01A H 0.4552 0.4142 0.4628 0.050 Uiso 1 1 calc R U . . .
H01B H 0.4962 0.4743 0.4030 0.050 Uiso 1 1 calc R U . . .
H01C H 0.6565 0.4312 0.4296 0.050 Uiso 1 1 calc R U . . .
C012 C 0.6077(5) 0.1391(2) 0.04746(19) 0.0315(8) Uani 1 1 d . . . . .
C013 C 0.3890(6) 0.36883(19) 0.02487(19) 0.0309(8) Uani 1 1 d . . . . .
C014 C 0.4170(5) 0.2713(2) 0.58870(19) 0.0314(8) Uani 1 1 d . . . . .
C015 C 0.7998(5) -0.1620(2) 0.1271(2) 0.0351(8) Uani 1 1 d . . . . .
H015 H 0.7068 -0.1518 0.0936 0.042 Uiso 1 1 calc R U . . .
C016 C 0.5429(6) 0.4525(2) 0.2599(2) 0.0337(8) Uani 1 1 d . . . . .
H01D H 0.4569 0.4874 0.2716 0.051 Uiso 1 1 calc R U . . .
H01E H 0.5586 0.4479 0.2067 0.051 Uiso 1 1 calc R U . . .
H01F H 0.6642 0.4728 0.2862 0.051 Uiso 1 1 calc R U . . .
C017 C 0.8274(6) -0.0259(2) 0.4128(2) 0.0379(9) Uani 1 1 d . . . . .
H01G H 0.9477 0.0016 0.3987 0.057 Uiso 1 1 calc R U . . .
H01H H 0.7964 -0.0765 0.3844 0.057 Uiso 1 1 calc R U . . .
H01I H 0.8354 -0.0322 0.4655 0.057 Uiso 1 1 calc R U . . .
C018 C 0.2083(6) 0.3833(2) 0.0283(2) 0.0393(9) Uani 1 1 d . . . . .
H018 H 0.1322 0.3663 0.0667 0.047 Uiso 1 1 calc R U . . .
C019 C 0.9865(6) -0.1296(2) 0.2407(2) 0.0376(8) Uani 1 1 d . . . . .
H019 H 1.0207 -0.0976 0.2856 0.045 Uiso 1 1 calc R U . . .
C01A C 0.8068(6) 0.0366(3) 0.0315(2) 0.0423(9) Uani 1 1 d . . . . .
H01J H 0.7665 -0.0194 0.0262 0.063 Uiso 1 1 calc R U . . .
H01K H 0.9256 0.0506 0.0609 0.063 Uiso 1 1 calc R U . . .
H01L H 0.8228 0.0546 -0.0172 0.063 Uiso 1 1 calc R U . . .
C01B C 0.4981(7) 0.3938(2) -0.0318(2) 0.0407(9) Uani 1 1 d . . . . .
H01M H 0.6210 0.3837 -0.0343 0.049 Uiso 1 1 calc R U . . .
C01C C 0.9310(5) 0.5215(2) 0.7209(3) 0.0411(9) Uani 1 1 d . . . . .
C01D C 0.8869(6) -0.2238(2) 0.1108(3) 0.0433(10) Uani 1 1 d . . . . .
H01N H 0.8528 -0.2564 0.0662 0.052 Uiso 1 1 calc R U . . .
C01E C 0.7290(6) 0.0912(2) 0.5260(2) 0.0423(10) Uani 1 1 d . . . . .
H01O H 0.7653 0.0448 0.5417 0.063 Uiso 1 1 calc R U . . .
H01P H 0.6455 0.1097 0.5612 0.063 Uiso 1 1 calc R U . . .
H01Q H 0.8408 0.1309 0.5241 0.063 Uiso 1 1 calc R U . . .
C01F C 1.0229(6) -0.2379(2) 0.1592(3) 0.0457(10) Uani 1 1 d . . . . .
H01R H 1.0817 -0.2805 0.1479 0.055 Uiso 1 1 calc R U . . .
C01G C 1.0738(7) -0.1912(3) 0.2233(3) 0.0471(10) Uani 1 1 d . . . . .
H01S H 1.1692 -0.2008 0.2559 0.057 Uiso 1 1 calc R U . . .
C01H C 0.6958(7) 0.1770(3) -0.0165(2) 0.0438(10) Uani 1 1 d . . . . .
H01T H 0.8220 0.2049 -0.0009 0.066 Uiso 1 1 calc R U . . .
H01U H 0.6204 0.2129 -0.0329 0.066 Uiso 1 1 calc R U . . .
H01V H 0.7024 0.1377 -0.0571 0.066 Uiso 1 1 calc R U . . .
C01I C 0.9197(6) 0.5113(2) 0.6453(2) 0.0410(9) Uani 1 1 d . . . . .
C01J C 0.4279(8) 0.4334(3) -0.0848(2) 0.0526(12) Uani 1 1 d . . . . .
H01W H 0.5024 0.4503 -0.1237 0.063 Uiso 1 1 calc R U . . .
C01K C 0.1415(7) 0.4230(2) -0.0258(3) 0.0513(12) Uani 1 1 d . . . . .
H01X H 0.0183 0.4330 -0.0243 0.062 Uiso 1 1 calc R U . . .
C01L C 0.2513(8) 0.4479(3) -0.0808(2) 0.0550(13) Uani 1 1 d . . . . .
H01Y H 0.2042 0.4757 -0.1167 0.066 Uiso 1 1 calc R U . . .
C01M C 1.0511(6) 0.6554(2) 0.7142(4) 0.0551(13) Uani 1 1 d . . . . .
C01N C 0.9974(6) 0.5943(3) 0.7572(3) 0.0509(11) Uani 1 1 d . . . . .
H4 H 1.0063 0.6026 0.8095 0.061 Uiso 1 1 calc R U . . .
C01O C 0.3283(8) 0.3145(3) 0.7302(2) 0.0564(13) Uani 1 1 d . . . . .
H01Z H 0.2977 0.3296 0.7788 0.068 Uiso 1 1 calc R U . . .
C01P C 0.5112(7) 0.2520(3) 0.6490(2) 0.0547(12) Uani 1 1 d . . . . .
H01 H 0.6086 0.2239 0.6420 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.9777(7) 0.5727(3) 0.6060(3) 0.0541(11) Uani 1 1 d . . . . .
H5 H 0.9700 0.5649 0.5538 0.065 Uiso 1 1 calc R U . . .
C01R C 1.0462(7) 0.6449(3) 0.6402(3) 0.0564(12) Uani 1 1 d . . . . .
H6 H 1.0890 0.6864 0.6123 0.068 Uiso 1 1 calc R U . . .
C01S C 0.4643(8) 0.2735(3) 0.7195(2) 0.0599(14) Uani 1 1 d . . . . .
H1 H 0.5283 0.2593 0.7607 0.072 Uiso 1 1 calc R U . . .
C01T C 1.1875(7) 0.7869(3) 0.7121(4) 0.0690(17) Uani 1 1 d . . . . .
H7 H 1.1021 0.7874 0.6694 0.103 Uiso 1 1 calc R U . . .
H H 1.3088 0.7793 0.6950 0.103 Uiso 1 1 calc R U . . .
HA H 1.2031 0.8359 0.7430 0.103 Uiso 1 1 calc R U . . .
C01U C 0.2778(9) 0.3122(4) 0.5999(3) 0.0643(15) Uani 1 1 d . . . . .
H2 H 0.2106 0.3255 0.5590 0.077 Uiso 1 1 calc R U . . .
C01V C 0.2353(10) 0.3343(4) 0.6713(3) 0.0779(19) Uani 1 1 d . . . . .
H3 H 0.1403 0.3635 0.6791 0.094 Uiso 1 1 calc R U . . .


_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
Br01 C01C 1.867(5) . ?
P002 O006 1.584(2) . ?
P002 O007 1.588(2) . ?
P002 O00B 1.465(2) . ?
P002 C00V 1.782(3) . ?
P003 O008 1.581(2) . ?
P003 O00A 1.597(2) . ?
P003 O00D 1.462(3) . ?
P003 C014 1.779(3) . ?
Cl04 C01I 1.749(4) . ?
P005 O009 1.597(3) . ?
P005 O00C 1.576(3) . ?
P005 O00E 1.459(3) . ?
P005 C013 1.780(3) . ?
O006 C00M 1.415(4) . ?
O007 C00O 1.415(4) . ?
O008 C00J 1.415(4) . ?
O009 C00U 1.415(4) . ?
O00A C00N 1.412(4) . ?
O00C C00X 1.409(4) . ?
C00F C00G 1.411(4) . ?
C00F C00O 1.390(5) . ?
C00F C00Q 1.523(4) . ?
C00G C00L 1.526(4) . ?
C00G C00N 1.393(5) . ?
C00H C00I 1.406(4) . ?
C00H C00M 1.398(5) . ?
C00H C00Q 1.525(4) . ?
C00I C00S 1.521(4) . ?
C00I C00U 1.395(5) . ?
C00J C00K 1.391(5) . ?
C00J C00R 1.387(5) . ?
C00K C00L 1.523(4) . ?
C00K C00P 1.411(4) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M C00Y 1.390(5) . ?
C00N C010 1.390(5) . ?
C00O C00Z 1.392(5) . ?
C00P C00S 1.526(4) . ?
C00P C00X 1.389(5) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00R C00T 1.399(5) . ?
C00R C011 1.513(5) . ?
C00S H00E 0.9900 . ?
C00S H00F 0.9900 . ?
C00T C00X 1.391(5) . ?
C00T C016 1.505(5) . ?
C00U C012 1.385(5) . ?
C00V C015 1.389(5) . ?
C00V C019 1.386(5) . ?
O00W C01M 1.372(6) . ?
O00W C01T 1.443(7) . ?
C00Y C012 1.395(5) . ?
C00Y C01A 1.513(5) . ?
C00Z C010 1.400(5) . ?
C00Z C017 1.509(5) . ?
C010 C01E 1.511(5) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 C01H 1.511(5) . ?
C013 C018 1.394(6) . ?
C013 C01B 1.388(6) . ?
C014 C01P 1.380(6) . ?
C014 C01U 1.369(6) . ?
C015 H015 0.9500 . ?
C015 C01D 1.388(5) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01K 1.393(6) . ?
C019 H019 0.9500 . ?
C019 C01G 1.387(6) . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B H01M 0.9500 . ?
C01B C01J 1.388(6) . ?
C01C C01I 1.372(6) . ?
C01C C01N 1.391(6) . ?
C01D H01N 0.9500 . ?
C01D C01F 1.378(7) . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01F H01R 0.9500 . ?
C01F C01G 1.367(7) . ?
C01G H01S 0.9500 . ?
C01H H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01I C01Q 1.377(7) . ?
C01J H01W 0.9500 . ?
C01J C01L 1.366(8) . ?
C01K H01X 0.9500 . ?
C01K C01L 1.366(8) . ?
C01L H01Y 0.9500 . ?
C01M C01N 1.410(8) . ?
C01M C01R 1.345(8) . ?
C01N H4 0.9500 . ?
C01O H01Z 0.9500 . ?
C01O C01S 1.349(8) . ?
C01O C01V 1.359(8) . ?
C01P H01 0.9500 . ?
C01P C01S 1.384(6) . ?
C01Q H5 0.9500 . ?
C01Q C01R 1.371(7) . ?
C01R H6 0.9500 . ?
C01S H1 0.9500 . ?
C01T H7 0.9800 . ?
C01T H 0.9800 . ?
C01T HA 0.9800 . ?
C01U H2 0.9500 . ?
C01U C01V 1.391(7) . ?
C01V H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 P002 O007 104.31(13) . . ?
O006 P002 C00V 103.66(14) . . ?
O007 P002 C00V 104.16(14) . . ?
O00B P002 O006 114.72(14) . . ?
O00B P002 O007 113.21(14) . . ?
O00B P002 C00V 115.47(15) . . ?
O008 P003 O00A 104.38(13) . . ?
O008 P003 C014 101.77(16) . . ?
O00A P003 C014 102.28(15) . . ?
O00D P003 O008 115.89(15) . . ?
O00D P003 O00A 113.45(15) . . ?
O00D P003 C014 117.22(17) . . ?
O009 P005 C013 101.48(14) . . ?
O00C P005 O009 104.58(14) . . ?
O00C P005 C013 101.14(16) . . ?
O00E P005 O009 114.52(16) . . ?
O00E P005 O00C 117.10(16) . . ?
O00E P005 C013 115.91(18) . . ?
C00M O006 P002 120.0(2) . . ?
C00O O007 P002 119.27(19) . . ?
C00J O008 P003 123.0(2) . . ?
C00U O009 P005 122.2(2) . . ?
C00N O00A P003 121.4(2) . . ?
C00X O00C P005 129.3(2) . . ?
C00G C00F C00Q 123.2(3) . . ?
C00O C00F C00G 116.9(3) . . ?
C00O C00F C00Q 119.8(3) . . ?
C00F C00G C00L 122.7(3) . . ?
C00N C00G C00F 117.6(3) . . ?
C00N C00G C00L 119.7(3) . . ?
C00I C00H C00Q 123.1(3) . . ?
C00M C00H C00I 117.1(3) . . ?
C00M C00H C00Q 119.6(3) . . ?
C00H C00I C00S 122.9(3) . . ?
C00U C00I C00H 117.4(3) . . ?
C00U C00I C00S 119.7(3) . . ?
C00K C00J O008 117.9(3) . . ?
C00R C00J O008 116.4(3) . . ?
C00R C00J C00K 125.5(3) . . ?
C00J C00K C00L 120.0(3) . . ?
C00J C00K C00P 117.1(3) . . ?
C00P C00K C00L 122.8(3) . . ?
C00G C00L H00A 108.8 . . ?
C00G C00L H00B 108.8 . . ?
C00K C00L C00G 113.7(3) . . ?
C00K C00L H00A 108.8 . . ?
C00K C00L H00B 108.8 . . ?
H00A C00L H00B 107.7 . . ?
C00H C00M O006 118.9(3) . . ?
C00Y C00M O006 116.1(3) . . ?
C00Y C00M C00H 125.0(3) . . ?
C00G C00N O00A 118.3(3) . . ?
C010 C00N O00A 116.5(3) . . ?
C010 C00N C00G 125.1(3) . . ?
C00F C00O O007 118.9(3) . . ?
C00F C00O C00Z 125.3(3) . . ?
C00Z C00O O007 115.7(3) . . ?
C00K C00P C00S 122.7(3) . . ?
C00X C00P C00K 117.0(3) . . ?
C00X C00P C00S 120.2(3) . . ?
C00F C00Q C00H 117.4(2) . . ?
C00F C00Q H00C 108.0 . . ?
C00F C00Q H00D 108.0 . . ?
C00H C00Q H00C 108.0 . . ?
C00H C00Q H00D 108.0 . . ?
H00C C00Q H00D 107.2 . . ?
C00J C00R C00T 117.3(3) . . ?
C00J C00R C011 120.8(3) . . ?
C00T C00R C011 121.8(3) . . ?
C00I C00S C00P 114.4(3) . . ?
C00I C00S H00E 108.7 . . ?
C00I C00S H00F 108.7 . . ?
C00P C00S H00E 108.7 . . ?
C00P C00S H00F 108.7 . . ?
H00E C00S H00F 107.6 . . ?
C00R C00T C016 121.7(3) . . ?
C00X C00T C00R 117.4(3) . . ?
C00X C00T C016 120.9(3) . . ?
C00I C00U O009 118.1(3) . . ?
C012 C00U O009 116.8(3) . . ?
C012 C00U C00I 125.0(3) . . ?
C015 C00V P002 122.5(3) . . ?
C019 C00V P002 117.6(3) . . ?
C019 C00V C015 119.7(3) . . ?
C01M O00W C01T 115.2(5) . . ?
C00P C00X O00C 118.5(3) . . ?
C00P C00X C00T 125.5(3) . . ?
C00T C00X O00C 115.7(3) . . ?
C00M C00Y C012 117.6(3) . . ?
C00M C00Y C01A 120.4(3) . . ?
C012 C00Y C01A 122.0(3) . . ?
C00O C00Z C010 117.7(3) . . ?
C00O C00Z C017 120.2(3) . . ?
C010 C00Z C017 122.1(3) . . ?
C00N C010 C00Z 117.3(3) . . ?
C00N C010 C01E 120.8(3) . . ?
C00Z C010 C01E 121.9(3) . . ?
C00R C011 H01A 109.5 . . ?
C00R C011 H01B 109.5 . . ?
C00R C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00U C012 C00Y 117.8(3) . . ?
C00U C012 C01H 121.4(3) . . ?
C00Y C012 C01H 120.8(3) . . ?
C018 C013 P005 122.4(3) . . ?
C01B C013 P005 117.7(3) . . ?
C01B C013 C018 119.9(3) . . ?
C01P C014 P003 118.1(3) . . ?
C01U C014 P003 122.7(3) . . ?
C01U C014 C01P 119.0(4) . . ?
C00V C015 H015 120.2 . . ?
C01D C015 C00V 119.7(4) . . ?
C01D C015 H015 120.2 . . ?
C00T C016 H01D 109.5 . . ?
C00T C016 H01E 109.5 . . ?
C00T C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C00Z C017 H01G 109.5 . . ?
C00Z C017 H01H 109.5 . . ?
C00Z C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C013 C018 H018 120.6 . . ?
C01K C018 C013 118.7(4) . . ?
C01K C018 H018 120.6 . . ?
C00V C019 H019 120.0 . . ?
C00V C019 C01G 119.9(4) . . ?
C01G C019 H019 120.0 . . ?
C00Y C01A H01J 109.5 . . ?
C00Y C01A H01K 109.5 . . ?
C00Y C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C013 C01B H01M 120.0 . . ?
C013 C01B C01J 120.1(4) . . ?
C01J C01B H01M 120.0 . . ?
C01I C01C Br01 120.9(3) . . ?
C01I C01C C01N 119.7(4) . . ?
C01N C01C Br01 119.3(4) . . ?
C015 C01D H01N 120.0 . . ?
C01F C01D C015 120.0(4) . . ?
C01F C01D H01N 120.0 . . ?
C010 C01E H01O 109.5 . . ?
C010 C01E H01P 109.5 . . ?
C010 C01E H01Q 109.5 . . ?
H01O C01E H01P 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C01D C01F H01R 119.7 . . ?
C01G C01F C01D 120.5(4) . . ?
C01G C01F H01R 119.7 . . ?
C019 C01G H01S 119.9 . . ?
C01F C01G C019 120.1(4) . . ?
C01F C01G H01S 119.9 . . ?
C012 C01H H01T 109.5 . . ?
C012 C01H H01U 109.5 . . ?
C012 C01H H01V 109.5 . . ?
H01T C01H H01U 109.5 . . ?
H01T C01H H01V 109.5 . . ?
H01U C01H H01V 109.5 . . ?
C01C C01I Cl04 123.1(3) . . ?
C01C C01I C01Q 119.8(4) . . ?
C01Q C01I Cl04 117.2(4) . . ?
C01B C01J H01W 120.2 . . ?
C01L C01J C01B 119.7(5) . . ?
C01L C01J H01W 120.2 . . ?
C018 C01K H01X 119.7 . . ?
C01L C01K C018 120.7(5) . . ?
C01L C01K H01X 119.7 . . ?
C01J C01L H01Y 119.6 . . ?
C01K C01L C01J 120.9(4) . . ?
C01K C01L H01Y 119.6 . . ?
O00W C01M C01N 114.2(5) . . ?
C01R C01M O00W 123.5(5) . . ?
C01R C01M C01N 122.3(4) . . ?
C01C C01N C01M 118.0(5) . . ?
C01C C01N H4 121.0 . . ?
C01M C01N H4 121.0 . . ?
C01S C01O H01Z 120.0 . . ?
C01S C01O C01V 119.9(4) . . ?
C01V C01O H01Z 120.0 . . ?
C014 C01P H01 119.9 . . ?
C014 C01P C01S 120.3(5) . . ?
C01S C01P H01 119.9 . . ?
C01I C01Q H5 119.0 . . ?
C01R C01Q C01I 121.9(5) . . ?
C01R C01Q H5 119.0 . . ?
C01M C01R C01Q 118.2(5) . . ?
C01M C01R H6 120.9 . . ?
C01Q C01R H6 120.9 . . ?
C01O C01S C01P 120.4(5) . . ?
C01O C01S H1 119.8 . . ?
C01P C01S H1 119.8 . . ?
O00W C01T H7 109.5 . . ?
O00W C01T H 109.5 . . ?
O00W C01T HA 109.5 . . ?
H7 C01T H 109.5 . . ?
H7 C01T HA 109.5 . . ?
H C01T HA 109.5 . . ?
C014 C01U H2 120.2 . . ?
C014 C01U C01V 119.7(5) . . ?
C01V C01U H2 120.2 . . ?
C01O C01V C01U 120.7(5) . . ?
C01O C01V H3 119.6 . . ?
C01U C01V H3 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C01C C01I Cl04 0.9(5) . . . . ?
Br01 C01C C01I C01Q -178.3(3) . . . . ?
Br01 C01C C01N C01M 179.6(3) . . . . ?
P002 O006 C00M C00H -79.0(3) . . . . ?
P002 O006 C00M C00Y 103.6(3) . . . . ?
P002 O007 C00O C00F 80.6(3) . . . . ?
P002 O007 C00O C00Z -102.1(3) . . . . ?
P002 C00V C015 C01D 175.5(3) . . . . ?
P002 C00V C019 C01G -175.0(3) . . . . ?
P003 O008 C00J C00K 85.9(3) . . . . ?
P003 O008 C00J C00R -99.1(3) . . . . ?
P003 O00A C00N C00G -85.7(3) . . . . ?
P003 O00A C00N C010 98.3(3) . . . . ?
P003 C014 C01P C01S 176.5(4) . . . . ?
P003 C014 C01U C01V -175.2(5) . . . . ?
Cl04 C01I C01Q C01R -179.7(4) . . . . ?
P005 O009 C00U C00I 85.7(4) . . . . ?
P005 O009 C00U C012 -98.2(3) . . . . ?
P005 O00C C00X C00P -82.4(4) . . . . ?
P005 O00C C00X C00T 104.4(3) . . . . ?
P005 C013 C018 C01K -179.4(3) . . . . ?
P005 C013 C01B C01J 179.6(3) . . . . ?
O006 P002 O007 C00O -95.6(2) . . . . ?
O006 P002 C00V C015 0.8(3) . . . . ?
O006 P002 C00V C019 175.7(3) . . . . ?
O006 C00M C00Y C012 174.6(3) . . . . ?
O006 C00M C00Y C01A -4.6(5) . . . . ?
O007 P002 O006 C00M 95.6(2) . . . . ?
O007 P002 C00V C015 109.7(3) . . . . ?
O007 P002 C00V C019 -75.5(3) . . . . ?
O007 C00O C00Z C010 -174.6(3) . . . . ?
O007 C00O C00Z C017 4.9(5) . . . . ?
O008 P003 O00A C00N 87.9(3) . . . . ?
O008 P003 C014 C01P -179.3(3) . . . . ?
O008 P003 C014 C01U -3.4(5) . . . . ?
O008 C00J C00K C00L -7.5(4) . . . . ?
O008 C00J C00K C00P 170.2(3) . . . . ?
O008 C00J C00R C00T -171.7(3) . . . . ?
O008 C00J C00R C011 5.5(5) . . . . ?
O009 P005 O00C C00X 83.0(3) . . . . ?
O009 P005 C013 C018 83.7(3) . . . . ?
O009 P005 C013 C01B -95.5(3) . . . . ?
O009 C00U C012 C00Y -174.3(3) . . . . ?
O009 C00U C012 C01H 6.2(5) . . . . ?
O00A P003 O008 C00J -88.1(3) . . . . ?
O00A P003 C014 C01P 72.9(4) . . . . ?
O00A P003 C014 C01U -111.1(4) . . . . ?
O00A C00N C010 C00Z 171.6(3) . . . . ?
O00A C00N C010 C01E -8.7(5) . . . . ?
O00B P002 O006 C00M -28.8(3) . . . . ?
O00B P002 O007 C00O 29.8(3) . . . . ?
O00B P002 C00V C015 -125.5(3) . . . . ?
O00B P002 C00V C019 49.3(3) . . . . ?
O00C P005 O009 C00U -85.0(3) . . . . ?
O00C P005 C013 C018 -23.9(3) . . . . ?
O00C P005 C013 C01B 156.9(3) . . . . ?
O00D P003 O008 C00J 37.4(3) . . . . ?
O00D P003 O00A C00N -39.2(3) . . . . ?
O00D P003 C014 C01P -51.8(4) . . . . ?
O00D P003 C014 C01U 124.2(4) . . . . ?
O00E P005 O009 C00U 44.5(3) . . . . ?
O00E P005 O00C C00X -44.9(3) . . . . ?
O00E P005 C013 C018 -151.6(3) . . . . ?
O00E P005 C013 C01B 29.2(4) . . . . ?
C00F C00G C00L C00K -93.0(4) . . . . ?
C00F C00G C00N O00A -172.4(3) . . . . ?
C00F C00G C00N C010 3.2(5) . . . . ?
C00F C00O C00Z C010 2.5(5) . . . . ?
C00F C00O C00Z C017 -178.0(3) . . . . ?
C00G C00F C00O O007 173.6(3) . . . . ?
C00G C00F C00O C00Z -3.5(5) . . . . ?
C00G C00F C00Q C00H 95.9(4) . . . . ?
C00G C00N C010 C00Z -4.1(5) . . . . ?
C00G C00N C010 C01E 175.6(3) . . . . ?
C00H C00I C00S C00P 91.8(4) . . . . ?
C00H C00I C00U O009 173.6(3) . . . . ?
C00H C00I C00U C012 -2.1(5) . . . . ?
C00H C00M C00Y C012 -2.6(5) . . . . ?
C00H C00M C00Y C01A 178.2(3) . . . . ?
C00I C00H C00M O006 -175.1(3) . . . . ?
C00I C00H C00M C00Y 2.0(5) . . . . ?
C00I C00H C00Q C00F -95.5(4) . . . . ?
C00I C00U C012 C00Y 1.5(6) . . . . ?
C00I C00U C012 C01H -178.0(4) . . . . ?
C00J C00K C00L C00G -86.4(4) . . . . ?
C00J C00K C00P C00S -175.4(3) . . . . ?
C00J C00K C00P C00X 1.3(4) . . . . ?
C00J C00R C00T C00X 1.5(5) . . . . ?
C00J C00R C00T C016 179.4(3) . . . . ?
C00K C00J C00R C00T 2.8(5) . . . . ?
C00K C00J C00R C011 180.0(3) . . . . ?
C00K C00P C00S C00I -99.1(4) . . . . ?
C00K C00P C00X O00C -169.6(3) . . . . ?
C00K C00P C00X C00T 2.9(5) . . . . ?
C00L C00G C00N O00A 6.7(4) . . . . ?
C00L C00G C00N C010 -177.7(3) . . . . ?
C00L C00K C00P C00S 2.3(5) . . . . ?
C00L C00K C00P C00X 179.0(3) . . . . ?
C00M C00H C00I C00S 178.3(3) . . . . ?
C00M C00H C00I C00U 0.3(4) . . . . ?
C00M C00H C00Q C00F 89.5(4) . . . . ?
C00M C00Y C012 C00U 0.8(5) . . . . ?
C00M C00Y C012 C01H -179.7(3) . . . . ?
C00N C00G C00L C00K 87.9(4) . . . . ?
C00O C00F C00G C00L -178.5(3) . . . . ?
C00O C00F C00G C00N 0.6(4) . . . . ?
C00O C00F C00Q C00H -88.1(4) . . . . ?
C00O C00Z C010 C00N 1.2(5) . . . . ?
C00O C00Z C010 C01E -178.5(3) . . . . ?
C00P C00K C00L C00G 96.0(4) . . . . ?
C00Q C00F C00G C00L -2.4(5) . . . . ?
C00Q C00F C00G C00N 176.7(3) . . . . ?
C00Q C00F C00O O007 -2.7(4) . . . . ?
C00Q C00F C00O C00Z -179.7(3) . . . . ?
C00Q C00H C00I C00S 3.1(5) . . . . ?
C00Q C00H C00I C00U -174.9(3) . . . . ?
C00Q C00H C00M O006 0.2(4) . . . . ?
C00Q C00H C00M C00Y 177.4(3) . . . . ?
C00R C00J C00K C00L 178.0(3) . . . . ?
C00R C00J C00K C00P -4.2(5) . . . . ?
C00R C00T C00X O00C 168.3(3) . . . . ?
C00R C00T C00X C00P -4.4(5) . . . . ?
C00S C00I C00U O009 -4.4(4) . . . . ?
C00S C00I C00U C012 179.9(3) . . . . ?
C00S C00P C00X O00C 7.2(4) . . . . ?
C00S C00P C00X C00T 179.7(3) . . . . ?
C00U C00I C00S C00P -90.3(4) . . . . ?
C00V P002 O006 C00M -155.6(2) . . . . ?
C00V P002 O007 C00O 156.0(2) . . . . ?
C00V C015 C01D C01F -0.6(6) . . . . ?
C00V C019 C01G C01F -0.9(7) . . . . ?
O00W C01M C01N C01C 178.8(4) . . . . ?
O00W C01M C01R C01Q -178.0(4) . . . . ?
C00X C00P C00S C00I 84.2(4) . . . . ?
C011 C00R C00T C00X -175.7(3) . . . . ?
C011 C00R C00T C016 2.2(5) . . . . ?
C013 P005 O009 C00U 170.1(3) . . . . ?
C013 P005 O00C C00X -171.8(3) . . . . ?
C013 C018 C01K C01L -0.4(6) . . . . ?
C013 C01B C01J C01L 0.2(6) . . . . ?
C014 P003 O008 C00J 165.8(3) . . . . ?
C014 P003 O00A C00N -166.4(3) . . . . ?
C014 C01P C01S C01O -1.1(8) . . . . ?
C014 C01U C01V C01O -1.1(10) . . . . ?
C015 C00V C019 C01G 0.0(6) . . . . ?
C015 C01D C01F C01G -0.3(7) . . . . ?
C016 C00T C00X O00C -9.6(5) . . . . ?
C016 C00T C00X C00P 177.7(3) . . . . ?
C017 C00Z C010 C00N -178.2(3) . . . . ?
C017 C00Z C010 C01E 2.1(6) . . . . ?
C018 C013 C01B C01J 0.4(6) . . . . ?
C018 C01K C01L C01J 1.0(7) . . . . ?
C019 C00V C015 C01D 0.7(6) . . . . ?
C01A C00Y C012 C00U -180.0(4) . . . . ?
C01A C00Y C012 C01H -0.5(6) . . . . ?
C01B C013 C018 C01K -0.2(6) . . . . ?
C01B C01J C01L C01K -0.9(7) . . . . ?
C01C C01I C01Q C01R -0.4(7) . . . . ?
C01D C01F C01G C019 1.1(7) . . . . ?
C01I C01C C01N C01M 0.0(6) . . . . ?
C01I C01Q C01R C01M -1.8(7) . . . . ?
C01N C01C C01I Cl04 -179.5(3) . . . . ?
C01N C01C C01I C01Q 1.3(6) . . . . ?
C01N C01M C01R C01Q 3.2(7) . . . . ?
C01P C014 C01U C01V 0.7(9) . . . . ?
C01R C01M C01N C01C -2.4(7) . . . . ?
C01S C01O C01V C01U 0.5(10) . . . . ?
C01T O00W C01M C01N 173.1(4) . . . . ?
C01T O00W C01M C01R -5.8(6) . . . . ?
C01U C014 C01P C01S 0.4(8) . . . . ?
C01V C01O C01S C01P 0.7(9) . . . . ?

_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_q1_sq
_database_code_depnum_ccdc_archive 'CCDC 2251931'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, C5 H12 O3'
_chemical_formula_sum            'C50 H51 O12 P3'
_chemical_formula_weight         936.81
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.6584(6)
_cell_length_b                   8.6796(3)
_cell_length_c                   27.2304(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.5240(10)
_cell_angle_gamma                90
_cell_volume                     5109.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      68.58
_cell_measurement_theta_min      5.07
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.7159.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59818
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.575
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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           1.1
_diffrn_source_power             0.055
_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                8126
_reflns_number_total             9282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         9282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.053
_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)+(0.0517P)²+2.8272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C02F(H02A,H02B), C03H(H03A,H03B), C044(H04A,H04B), C046(H04F,H04H), C050(H05H,
 H05J), C06B(H06D,H06E), C06I(H06F,H06G)
2.b Aromatic/amide H refined with riding coordinates:
 C02U(H02U), C03W(H03W), C04G(H04G), C04P(H04P), C052(H052), C05C(H05C),
 C05I(H05I), C05T(H05T), C05W(H05W), C063(H063), C067(H067), C06T(H06T),
 C06U(H06U), C06X(H06X), C06Y(H06Y)
2.c Idealised Me refined as rotating group:
 C02J(H02C,H02D,H02E), C02Z(H02F,H02G,H02H), C04X(H04C,H04D,H04E), C05G(H05A,
 H05B,H05D), C05V(H05E,H05F,H05G), C06G(H06A,H06B,H06C), C075(H07A,H07B,H07C)
2.d Idealised tetrahedral OH refined as rotating group:
 O01C(H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.86301(2) -0.31044(5) -0.18228(2) 0.02670(11) Uani 1 1 d . . . . .
P006 P 1.14447(2) -0.27623(5) -0.01050(2) 0.02675(11) Uani 1 1 d . . . . .
P00A P 1.17735(2) -0.32138(5) -0.27627(2) 0.02631(11) Uani 1 1 d . . . . .
O00F O 0.87531(5) -0.39997(15) -0.13209(4) 0.0283(3) Uani 1 1 d . . . . .
O00M O 0.88622(5) -0.42220(15) -0.22335(4) 0.0300(3) Uani 1 1 d . . . . .
O00P O 1.18973(5) -0.38840(15) -0.03746(4) 0.0298(3) Uani 1 1 d . . . . .
O00U O 1.21412(5) -0.42731(14) -0.23701(4) 0.0283(3) Uani 1 1 d . . . . .
O00Y O 1.11897(5) -0.42402(14) -0.29407(4) 0.0284(3) Uani 1 1 d . . . . .
O010 O 1.13486(6) -0.12618(16) -0.03392(5) 0.0354(3) Uani 1 1 d . . . . .
O017 O 1.08295(5) -0.37322(14) -0.00584(4) 0.0263(3) Uani 1 1 d . . . . .
O01E O 1.16087(6) -0.16815(15) -0.25886(5) 0.0343(3) Uani 1 1 d . . . . .
O01T O 0.88991(6) -0.15552(15) -0.18242(5) 0.0334(3) Uani 1 1 d . . . . .
C01H C 0.78113(8) -0.3169(2) -0.19349(6) 0.0310(4) Uani 1 1 d . . . . .
C01J C 1.03660(7) -0.45679(19) -0.08400(6) 0.0228(3) Uani 1 1 d . . . . .
C01P C 1.03299(7) -0.3688(2) -0.04165(6) 0.0229(3) Uani 1 1 d . . . . .
C01Q C 0.98156(7) -0.2851(2) -0.02893(6) 0.0244(3) Uani 1 1 d . . . . .
C01Z C 0.98328(7) -0.46435(19) -0.11635(6) 0.0231(3) Uani 1 1 d . . . . .
C020 C 1.15240(7) -0.47777(19) -0.16800(6) 0.0239(3) Uani 1 1 d . . . . .
C026 C 1.20489(8) -0.4117(2) -0.18639(6) 0.0262(4) Uani 1 1 d . . . . .
C02F C 1.09496(7) -0.5491(2) -0.09156(6) 0.0245(3) Uani 1 1 d . . . . .
H02A H 1.1121 -0.5844 -0.0589 0.029 Uiso 1 1 calc R U . . .
H02B H 1.0831 -0.6421 -0.1110 0.029 Uiso 1 1 calc R U . . .
C02J C 0.86883(8) -0.2143(3) -0.05016(7) 0.0369(4) Uani 1 1 d . . . . .
H02C H 0.8542 -0.1530 -0.0788 0.055 Uiso 1 1 calc R U . . .
H02D H 0.8759 -0.1465 -0.0216 0.055 Uiso 1 1 calc R U . . .
H02E H 0.8376 -0.2917 -0.0432 0.055 Uiso 1 1 calc R U . . .
C02P C 1.06133(8) -0.4131(2) -0.27285(6) 0.0261(4) Uani 1 1 d . . . . .
C02U C 1.27164(8) -0.4353(2) -0.33129(7) 0.0340(4) Uani 1 1 d . . . . .
H02U H 1.2837 -0.4996 -0.3041 0.041 Uiso 1 1 calc R U . . .
C02X C 1.14612(7) -0.4674(2) -0.11704(6) 0.0241(3) Uani 1 1 d . . . . .
C02Y C 1.05431(7) -0.48343(19) -0.22750(6) 0.0239(3) Uani 1 1 d . . . . .
C02Z C 0.98509(8) -0.1949(2) 0.01838(6) 0.0287(4) Uani 1 1 d . . . . .
H02F H 0.9932 -0.2653 0.0462 0.043 Uiso 1 1 calc R U . . .
H02G H 0.9458 -0.1414 0.0220 0.043 Uiso 1 1 calc R U . . .
H02H H 1.0186 -0.1192 0.0178 0.043 Uiso 1 1 calc R U . . .
C031 C 0.99460(7) -0.48367(19) -0.20953(6) 0.0242(3) Uani 1 1 d . . . . .
C038 C 0.94746(7) -0.4138(2) -0.23874(6) 0.0271(4) Uani 1 1 d . . . . .
C03C C 0.93148(7) -0.3833(2) -0.10288(6) 0.0247(3) Uani 1 1 d . . . . .
C03H C 0.97921(7) -0.5648(2) -0.16233(6) 0.0253(3) Uani 1 1 d . . . . .
H03A H 1.0077 -0.6532 -0.1569 0.030 Uiso 1 1 calc R U . . .
H03B H 0.9367 -0.6067 -0.1668 0.030 Uiso 1 1 calc R U . . .
C03P C 1.22306(8) -0.3311(2) -0.32822(6) 0.0285(4) Uani 1 1 d . . . . .
C03W C 0.75186(9) -0.4234(3) -0.22454(7) 0.0402(5) Uani 1 1 d . . . . .
H03W H 0.7754 -0.4998 -0.2400 0.048 Uiso 1 1 calc R U . . .
C044 C 1.10840(8) -0.5702(2) -0.20226(6) 0.0252(3) Uani 1 1 d . . . . .
H04A H 1.1327 -0.6168 -0.2281 0.030 Uiso 1 1 calc R U . . .
H04B H 1.0915 -0.6558 -0.1831 0.030 Uiso 1 1 calc R U . . .
C048 C 1.24516(8) -0.3267(2) -0.10772(6) 0.0298(4) Uani 1 1 d . . . . .
C04B C 1.25200(8) -0.3401(2) -0.15829(6) 0.0290(4) Uani 1 1 d . . . . .
C04D C 1.19240(8) -0.3899(2) -0.08923(6) 0.0264(4) Uani 1 1 d . . . . .
C04G C 1.30217(9) -0.4439(3) -0.37459(7) 0.0408(5) Uani 1 1 d . . . . .
H04G H 1.3346 -0.5166 -0.3774 0.049 Uiso 1 1 calc R U . . .
C04H C 1.01396(8) -0.3446(2) -0.30181(6) 0.0285(4) Uani 1 1 d . . . . .
C04P C 1.20759(9) -0.2325(2) -0.36735(7) 0.0369(4) Uani 1 1 d . . . . .
H04P H 1.1753 -0.1592 -0.3649 0.044 Uiso 1 1 calc R U . . .
C04X C 1.02572(9) -0.2754(3) -0.35121(7) 0.0381(4) Uani 1 1 d . . . . .
H04C H 0.9975 -0.3216 -0.3766 0.057 Uiso 1 1 calc R U . . .
H04D H 1.0686 -0.2957 -0.3589 0.057 Uiso 1 1 calc R U . . .
H04E H 1.0187 -0.1639 -0.3502 0.057 Uiso 1 1 calc R U . . .
C04Z C 0.92842(7) -0.2935(2) -0.06083(6) 0.0257(3) Uani 1 1 d . . . . .
C052 C 1.28596(10) -0.3480(3) -0.41353(7) 0.0426(5) Uani 1 1 d . . . . .
H052 H 1.3070 -0.3554 -0.4430 0.051 Uiso 1 1 calc R U . . .
C05C C 1.23938(10) -0.2415(3) -0.40990(7) 0.0432(5) Uani 1 1 d . . . . .
H05C H 1.2290 -0.1740 -0.4366 0.052 Uiso 1 1 calc R U . . .
C05G C 1.30920(9) -0.2866(3) -0.18203(7) 0.0393(5) Uani 1 1 d . . . . .
H05A H 1.3332 -0.3763 -0.1916 0.059 Uiso 1 1 calc R U . . .
H05B H 1.3344 -0.2234 -0.1587 0.059 Uiso 1 1 calc R U . . .
H05D H 1.2972 -0.2254 -0.2113 0.059 Uiso 1 1 calc R U . . .
C05I C 0.74659(10) -0.2044(3) -0.17172(10) 0.0525(6) Uani 1 1 d . . . . .
H05I H 0.7664 -0.1298 -0.1507 0.063 Uiso 1 1 calc R U . . .
C05N C 1.17748(8) -0.2791(2) 0.05119(6) 0.0345(4) Uani 1 1 d . . . . .
C05T C 0.68790(9) -0.4191(3) -0.23330(8) 0.0496(6) Uani 1 1 d . . . . .
H05T H 0.6678 -0.4929 -0.2545 0.060 Uiso 1 1 calc R U . . .
C05V C 0.90038(9) -0.2749(3) -0.31339(7) 0.0401(5) Uani 1 1 d . . . . .
H05E H 0.9070 -0.1638 -0.3167 0.060 Uiso 1 1 calc R U . . .
H05F H 0.8624 -0.2930 -0.2964 0.060 Uiso 1 1 calc R U . . .
H05G H 0.8965 -0.3223 -0.3461 0.060 Uiso 1 1 calc R U . . .
C05W C 1.14552(9) -0.2125(3) 0.08763(7) 0.0398(5) Uani 1 1 d . . . . .
H05W H 1.1051 -0.1729 0.0801 0.048 Uiso 1 1 calc R U . . .
C05Z C 0.95459(8) -0.3451(2) -0.28401(6) 0.0290(4) Uani 1 1 d . . . . .
C063 C 1.17161(10) -0.2023(3) 0.13539(7) 0.0424(5) Uani 1 1 d . . . . .
H063 H 1.1495 -0.1533 0.1601 0.051 Uiso 1 1 calc R U . . .
C067 C 0.65423(10) -0.3097(3) -0.21161(10) 0.0611(7) Uani 1 1 d . . . . .
H067 H 0.6106 -0.3076 -0.2176 0.073 Uiso 1 1 calc R U . . .
C06G C 1.29343(9) -0.2496(3) -0.07388(7) 0.0434(5) Uani 1 1 d . . . . .
H06A H 1.3283 -0.3201 -0.0672 0.065 Uiso 1 1 calc R U . . .
H06B H 1.2754 -0.2227 -0.0429 0.065 Uiso 1 1 calc R U . . .
H06C H 1.3081 -0.1559 -0.0895 0.065 Uiso 1 1 calc R U . . .
C06T C 1.22829(11) -0.2618(4) 0.14694(8) 0.0614(7) Uani 1 1 d . . . . .
H06T H 1.2471 -0.2481 0.1791 0.074 Uiso 1 1 calc R U . . .
C06U C 1.23421(11) -0.3499(4) 0.06396(9) 0.0695(8) Uani 1 1 d . . . . .
H06U H 1.2558 -0.4030 0.0398 0.083 Uiso 1 1 calc R U . . .
C06X C 1.25885(13) -0.3421(5) 0.11221(10) 0.0826(11) Uani 1 1 d . . . . .
H06X H 1.2968 -0.3922 0.1213 0.099 Uiso 1 1 calc R U . . .
C06Y C 0.68264(11) -0.2016(4) -0.18095(12) 0.0711(8) Uani 1 1 d . . . . .
H06Y H 0.6586 -0.1250 -0.1661 0.085 Uiso 1 1 calc R U . . .
O015 O 1.03363(7) 0.08616(17) -0.21580(5) 0.0462(4) Uani 1 1 d . . . . .
O01C O 0.97009(7) 0.04325(19) -0.12655(6) 0.0470(4) Uani 1 1 d . . . . .
H01C H 0.9447 -0.0104 -0.1437 0.071 Uiso 1 1 calc R U . . .
O047 O 1.01061(10) 0.1584(2) -0.34506(6) 0.0715(6) Uani 1 1 d . . . . .
C046 C 1.03095(9) -0.0083(2) -0.13364(7) 0.0394(4) Uani 1 1 d . . . . .
H04F H 1.0397 -0.1001 -0.1128 0.047 Uiso 1 1 calc R U . . .
H04H H 1.0606 0.0734 -0.1226 0.047 Uiso 1 1 calc R U . . .
C050 C 1.02716(10) 0.0490(3) -0.26624(8) 0.0446(5) Uani 1 1 d . . . . .
H05H H 0.9890 -0.0118 -0.2732 0.053 Uiso 1 1 calc R U . . .
H05J H 1.0628 -0.0135 -0.2755 0.053 Uiso 1 1 calc R U . . .
C06B C 1.04115(10) -0.0483(2) -0.18589(8) 0.0429(5) Uani 1 1 d . . . . .
H06D H 1.0834 -0.0903 -0.1882 0.052 Uiso 1 1 calc R U . . .
H06E H 1.0111 -0.1281 -0.1976 0.052 Uiso 1 1 calc R U . . .
C06I C 1.02405(10) 0.1958(3) -0.29534(8) 0.0419(5) Uani 1 1 d . . . . .
H06F H 0.9914 0.2637 -0.2835 0.050 Uiso 1 1 calc R U . . .
H06G H 1.0641 0.2508 -0.2915 0.050 Uiso 1 1 calc R U . . .
C075 C 1.0085(2) 0.2917(4) -0.37518(11) 0.0895(11) Uani 1 1 d . . . . .
H07A H 0.9987 0.2619 -0.4095 0.134 Uiso 1 1 calc R U . . .
H07B H 1.0488 0.3434 -0.3725 0.134 Uiso 1 1 calc R U . . .
H07C H 0.9766 0.3620 -0.3644 0.134 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 O00F 1.5804(12) . ?
P001 O00M 1.5855(13) . ?
P001 O01T 1.4656(14) . ?
P001 C01H 1.7817(17) . ?
P006 O00P 1.5925(13) . ?
P006 O010 1.4593(14) . ?
P006 O017 1.5877(12) . ?
P006 C05N 1.7851(18) . ?
P00A O00U 1.5867(13) . ?
P00A O00Y 1.5975(12) . ?
P00A O01E 1.4635(13) . ?
P00A C03P 1.7776(17) . ?
O00F C03C 1.4194(19) . ?
O00M C038 1.417(2) . ?
O00P C04D 1.4145(19) . ?
O00U C026 1.4115(19) . ?
O00Y C02P 1.4106(19) . ?
O017 C01P 1.4120(18) . ?
C01H C03W 1.380(3) . ?
C01H C05I 1.385(3) . ?
C01J C01P 1.389(2) . ?
C01J C01Z 1.410(2) . ?
C01J C02F 1.521(2) . ?
C01P C01Q 1.391(2) . ?
C01Q C02Z 1.505(2) . ?
C01Q C04Z 1.401(2) . ?
C01Z C03C 1.392(2) . ?
C01Z C03H 1.524(2) . ?
C020 C026 1.393(2) . ?
C020 C02X 1.406(2) . ?
C020 C044 1.521(2) . ?
C026 C04B 1.385(2) . ?
C02F H02A 0.9900 . ?
C02F H02B 0.9900 . ?
C02F C02X 1.519(2) . ?
C02J H02C 0.9800 . ?
C02J H02D 0.9800 . ?
C02J H02E 0.9800 . ?
C02J C04Z 1.506(2) . ?
C02P C02Y 1.394(2) . ?
C02P C04H 1.389(2) . ?
C02U H02U 0.9500 . ?
C02U C03P 1.394(3) . ?
C02U C04G 1.389(3) . ?
C02X C04D 1.392(2) . ?
C02Y C031 1.411(2) . ?
C02Y C044 1.521(2) . ?
C02Z H02F 0.9800 . ?
C02Z H02G 0.9800 . ?
C02Z H02H 0.9800 . ?
C031 C038 1.394(2) . ?
C031 C03H 1.521(2) . ?
C038 C05Z 1.387(2) . ?
C03C C04Z 1.390(2) . ?
C03H H03A 0.9900 . ?
C03H H03B 0.9900 . ?
C03P C04P 1.391(3) . ?
C03W H03W 0.9500 . ?
C03W C05T 1.392(3) . ?
C044 H04A 0.9900 . ?
C044 H04B 0.9900 . ?
C048 C04B 1.399(2) . ?
C048 C04D 1.390(2) . ?
C048 C06G 1.507(2) . ?
C04B C05G 1.506(2) . ?
C04G H04G 0.9500 . ?
C04G C052 1.376(3) . ?
C04H C04X 1.509(2) . ?
C04H C05Z 1.402(2) . ?
C04P H04P 0.9500 . ?
C04P C05C 1.386(3) . ?
C04X H04C 0.9800 . ?
C04X H04D 0.9800 . ?
C04X H04E 0.9800 . ?
C052 H052 0.9500 . ?
C052 C05C 1.377(3) . ?
C05C H05C 0.9500 . ?
C05G H05A 0.9800 . ?
C05G H05B 0.9800 . ?
C05G H05D 0.9800 . ?
C05I H05I 0.9500 . ?
C05I C06Y 1.392(3) . ?
C05N C05W 1.372(3) . ?
C05N C06U 1.398(3) . ?
C05T H05T 0.9500 . ?
C05T C067 1.355(4) . ?
C05V H05E 0.9800 . ?
C05V H05F 0.9800 . ?
C05V H05G 0.9800 . ?
C05V C05Z 1.508(2) . ?
C05W H05W 0.9500 . ?
C05W C063 1.389(3) . ?
C063 H063 0.9500 . ?
C063 C06T 1.351(3) . ?
C067 H067 0.9500 . ?
C067 C06Y 1.376(4) . ?
C06G H06A 0.9800 . ?
C06G H06B 0.9800 . ?
C06G H06C 0.9800 . ?
C06T H06T 0.9500 . ?
C06T C06X 1.377(4) . ?
C06U H06U 0.9500 . ?
C06U C06X 1.389(3) . ?
C06X H06X 0.9500 . ?
C06Y H06Y 0.9500 . ?
O015 C050 1.409(2) . ?
O015 C06B 1.427(3) . ?
O01C H01C 0.8400 . ?
O01C C046 1.416(2) . ?
O047 C06I 1.405(3) . ?
O047 C075 1.418(4) . ?
C046 H04F 0.9900 . ?
C046 H04H 0.9900 . ?
C046 C06B 1.494(3) . ?
C050 H05H 0.9900 . ?
C050 H05J 0.9900 . ?
C050 C06I 1.500(3) . ?
C06B H06D 0.9900 . ?
C06B H06E 0.9900 . ?
C06I H06F 0.9900 . ?
C06I H06G 0.9900 . ?
C075 H07A 0.9800 . ?
C075 H07B 0.9800 . ?
C075 H07C 0.9800 . ?

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
O00F P001 O00M 105.38(7) . . ?
O00F P001 C01H 104.23(7) . . ?
O00M P001 C01H 102.44(8) . . ?
O01T P001 O00F 114.04(7) . . ?
O01T P001 O00M 114.59(7) . . ?
O01T P001 C01H 114.84(8) . . ?
O00P P006 C05N 101.70(8) . . ?
O010 P006 O00P 114.80(7) . . ?
O010 P006 O017 114.23(7) . . ?
O010 P006 C05N 117.50(9) . . ?
O017 P006 O00P 104.84(7) . . ?
O017 P006 C05N 101.94(7) . . ?
O00U P00A O00Y 103.67(7) . . ?
O00U P00A C03P 103.17(7) . . ?
O00Y P00A C03P 101.62(7) . . ?
O01E P00A O00U 115.50(7) . . ?
O01E P00A O00Y 113.62(7) . . ?
O01E P00A C03P 117.37(8) . . ?
C03C O00F P001 121.84(10) . . ?
C038 O00M P001 121.36(10) . . ?
C04D O00P P006 121.94(11) . . ?
C026 O00U P00A 120.48(10) . . ?
C02P O00Y P00A 122.83(10) . . ?
C01P O017 P006 122.79(10) . . ?
C03W C01H P001 122.73(15) . . ?
C03W C01H C05I 119.63(18) . . ?
C05I C01H P001 117.56(15) . . ?
C01P C01J C01Z 117.28(15) . . ?
C01P C01J C02F 119.45(14) . . ?
C01Z C01J C02F 123.10(15) . . ?
C01J C01P O017 118.58(14) . . ?
C01J C01P C01Q 125.48(15) . . ?
C01Q C01P O017 115.69(14) . . ?
C01P C01Q C02Z 119.04(15) . . ?
C01P C01Q C04Z 117.27(15) . . ?
C04Z C01Q C02Z 123.67(15) . . ?
C01J C01Z C03H 122.93(15) . . ?
C03C C01Z C01J 117.00(15) . . ?
C03C C01Z C03H 119.92(14) . . ?
C026 C020 C02X 117.32(15) . . ?
C026 C020 C044 119.39(14) . . ?
C02X C020 C044 122.99(14) . . ?
C020 C026 O00U 118.63(15) . . ?
C04B C026 O00U 116.03(14) . . ?
C04B C026 C020 125.17(15) . . ?
C01J C02F H02A 108.1 . . ?
C01J C02F H02B 108.1 . . ?
H02A C02F H02B 107.3 . . ?
C02X C02F C01J 116.85(14) . . ?
C02X C02F H02A 108.1 . . ?
C02X C02F H02B 108.1 . . ?
H02C C02J H02D 109.5 . . ?
H02C C02J H02E 109.5 . . ?
H02D C02J H02E 109.5 . . ?
C04Z C02J H02C 109.5 . . ?
C04Z C02J H02D 109.5 . . ?
C04Z C02J H02E 109.5 . . ?
C02Y C02P O00Y 118.75(15) . . ?
C04H C02P O00Y 115.95(14) . . ?
C04H C02P C02Y 124.99(15) . . ?
C03P C02U H02U 120.5 . . ?
C04G C02U H02U 120.5 . . ?
C04G C02U C03P 119.09(18) . . ?
C020 C02X C02F 122.59(15) . . ?
C04D C02X C020 117.25(15) . . ?
C04D C02X C02F 119.90(14) . . ?
C02P C02Y C031 117.40(15) . . ?
C02P C02Y C044 119.61(14) . . ?
C031 C02Y C044 122.66(15) . . ?
C01Q C02Z H02F 109.5 . . ?
C01Q C02Z H02G 109.5 . . ?
C01Q C02Z H02H 109.5 . . ?
H02F C02Z H02G 109.5 . . ?
H02F C02Z H02H 109.5 . . ?
H02G C02Z H02H 109.5 . . ?
C02Y C031 C03H 123.17(15) . . ?
C038 C031 C02Y 117.16(15) . . ?
C038 C031 C03H 119.53(14) . . ?
C031 C038 O00M 118.37(15) . . ?
C05Z C038 O00M 116.24(15) . . ?
C05Z C038 C031 125.23(15) . . ?
C01Z C03C O00F 118.52(14) . . ?
C04Z C03C O00F 115.87(14) . . ?
C04Z C03C C01Z 125.47(15) . . ?
C01Z C03H H03A 108.5 . . ?
C01Z C03H H03B 108.5 . . ?
C031 C03H C01Z 115.13(14) . . ?
C031 C03H H03A 108.5 . . ?
C031 C03H H03B 108.5 . . ?
H03A C03H H03B 107.5 . . ?
C02U C03P P00A 122.53(14) . . ?
C04P C03P P00A 117.42(14) . . ?
C04P C03P C02U 120.03(16) . . ?
C01H C03W H03W 119.9 . . ?
C01H C03W C05T 120.1(2) . . ?
C05T C03W H03W 119.9 . . ?
C020 C044 H04A 108.1 . . ?
C020 C044 H04B 108.1 . . ?
C02Y C044 C020 116.86(14) . . ?
C02Y C044 H04A 108.1 . . ?
C02Y C044 H04B 108.1 . . ?
H04A C044 H04B 107.3 . . ?
C04B C048 C06G 121.83(16) . . ?
C04D C048 C04B 117.57(16) . . ?
C04D C048 C06G 120.58(16) . . ?
C026 C04B C048 117.54(15) . . ?
C026 C04B C05G 119.93(16) . . ?
C048 C04B C05G 122.47(16) . . ?
C02X C04D O00P 118.32(14) . . ?
C048 C04D O00P 116.25(14) . . ?
C048 C04D C02X 125.07(15) . . ?
C02U C04G H04G 119.7 . . ?
C052 C04G C02U 120.62(19) . . ?
C052 C04G H04G 119.7 . . ?
C02P C04H C04X 121.15(16) . . ?
C02P C04H C05Z 117.62(16) . . ?
C05Z C04H C04X 121.22(16) . . ?
C03P C04P H04P 120.1 . . ?
C05C C04P C03P 119.79(19) . . ?
C05C C04P H04P 120.1 . . ?
C04H C04X H04C 109.5 . . ?
C04H C04X H04D 109.5 . . ?
C04H C04X H04E 109.5 . . ?
H04C C04X H04D 109.5 . . ?
H04C C04X H04E 109.5 . . ?
H04D C04X H04E 109.5 . . ?
C01Q C04Z C02J 122.52(16) . . ?
C03C C04Z C01Q 117.47(15) . . ?
C03C C04Z C02J 119.98(15) . . ?
C04G C052 H052 119.9 . . ?
C04G C052 C05C 120.29(18) . . ?
C05C C052 H052 119.9 . . ?
C04P C05C H05C 119.9 . . ?
C052 C05C C04P 120.1(2) . . ?
C052 C05C H05C 119.9 . . ?
C04B C05G H05A 109.5 . . ?
C04B C05G H05B 109.5 . . ?
C04B C05G H05D 109.5 . . ?
H05A C05G H05B 109.5 . . ?
H05A C05G H05D 109.5 . . ?
H05B C05G H05D 109.5 . . ?
C01H C05I H05I 120.2 . . ?
C01H C05I C06Y 119.5(2) . . ?
C06Y C05I H05I 120.2 . . ?
C05W C05N P006 118.94(15) . . ?
C05W C05N C06U 118.69(18) . . ?
C06U C05N P006 122.35(16) . . ?
C03W C05T H05T 120.0 . . ?
C067 C05T C03W 120.1(2) . . ?
C067 C05T H05T 120.0 . . ?
H05E C05V H05F 109.5 . . ?
H05E C05V H05G 109.5 . . ?
H05F C05V H05G 109.5 . . ?
C05Z C05V H05E 109.5 . . ?
C05Z C05V H05F 109.5 . . ?
C05Z C05V H05G 109.5 . . ?
C05N C05W H05W 119.7 . . ?
C05N C05W C063 120.64(19) . . ?
C063 C05W H05W 119.7 . . ?
C038 C05Z C04H 117.60(16) . . ?
C038 C05Z C05V 121.34(16) . . ?
C04H C05Z C05V 121.06(16) . . ?
C05W C063 H063 119.8 . . ?
C06T C063 C05W 120.4(2) . . ?
C06T C063 H063 119.8 . . ?
C05T C067 H067 119.7 . . ?
C05T C067 C06Y 120.7(2) . . ?
C06Y C067 H067 119.7 . . ?
C048 C06G H06A 109.5 . . ?
C048 C06G H06B 109.5 . . ?
C048 C06G H06C 109.5 . . ?
H06A C06G H06B 109.5 . . ?
H06A C06G H06C 109.5 . . ?
H06B C06G H06C 109.5 . . ?
C063 C06T H06T 119.9 . . ?
C063 C06T C06X 120.1(2) . . ?
C06X C06T H06T 119.9 . . ?
C05N C06U H06U 120.2 . . ?
C06X C06U C05N 119.6(2) . . ?
C06X C06U H06U 120.2 . . ?
C06T C06X C06U 120.1(2) . . ?
C06T C06X H06X 119.9 . . ?
C06U C06X H06X 119.9 . . ?
C05I C06Y H06Y 120.0 . . ?
C067 C06Y C05I 120.0(2) . . ?
C067 C06Y H06Y 120.0 . . ?
C050 O015 C06B 111.74(16) . . ?
C046 O01C H01C 109.5 . . ?
C06I O047 C075 111.5(2) . . ?
O01C C046 H04F 108.9 . . ?
O01C C046 H04H 108.9 . . ?
O01C C046 C06B 113.37(17) . . ?
H04F C046 H04H 107.7 . . ?
C06B C046 H04F 108.9 . . ?
C06B C046 H04H 108.9 . . ?
O015 C050 H05H 110.0 . . ?
O015 C050 H05J 110.0 . . ?
O015 C050 C06I 108.62(17) . . ?
H05H C050 H05J 108.3 . . ?
C06I C050 H05H 110.0 . . ?
C06I C050 H05J 110.0 . . ?
O015 C06B C046 109.57(17) . . ?
O015 C06B H06D 109.8 . . ?
O015 C06B H06E 109.8 . . ?
C046 C06B H06D 109.8 . . ?
C046 C06B H06E 109.8 . . ?
H06D C06B H06E 108.2 . . ?
O047 C06I C050 108.23(17) . . ?
O047 C06I H06F 110.1 . . ?
O047 C06I H06G 110.1 . . ?
C050 C06I H06F 110.1 . . ?
C050 C06I H06G 110.1 . . ?
H06F C06I H06G 108.4 . . ?
O047 C075 H07A 109.5 . . ?
O047 C075 H07B 109.5 . . ?
O047 C075 H07C 109.5 . . ?
H07A C075 H07B 109.5 . . ?
H07A C075 H07C 109.5 . . ?
H07B C075 H07C 109.5 . . ?

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 O00F C03C C01Z -79.55(18) . . . . ?
P001 O00F C03C C04Z 104.60(15) . . . . ?
P001 O00M C038 C031 79.98(19) . . . . ?
P001 O00M C038 C05Z -104.44(16) . . . . ?
P001 C01H C03W C05T -177.56(16) . . . . ?
P001 C01H C05I C06Y 177.6(2) . . . . ?
P006 O00P C04D C02X -78.59(19) . . . . ?
P006 O00P C04D C048 107.96(16) . . . . ?
P006 O017 C01P C01J 80.30(18) . . . . ?
P006 O017 C01P C01Q -105.07(15) . . . . ?
P006 C05N C05W C063 -175.25(17) . . . . ?
P006 C05N C06U C06X 177.0(3) . . . . ?
P00A O00U C026 C020 78.61(18) . . . . ?
P00A O00U C026 C04B -105.86(16) . . . . ?
P00A O00Y C02P C02Y -77.64(19) . . . . ?
P00A O00Y C02P C04H 108.49(15) . . . . ?
P00A C03P C04P C05C -176.25(16) . . . . ?
O00F P001 O00M C038 -92.20(13) . . . . ?
O00F P001 C01H C03W -98.05(17) . . . . ?
O00F P001 C01H C05I 85.30(18) . . . . ?
O00F C03C C04Z C01Q 174.71(14) . . . . ?
O00F C03C C04Z C02J -3.2(2) . . . . ?
O00M P001 O00F C03C 91.38(13) . . . . ?
O00M P001 C01H C03W 11.59(18) . . . . ?
O00M P001 C01H C05I -165.06(17) . . . . ?
O00M C038 C05Z C04H -175.68(15) . . . . ?
O00M C038 C05Z C05V 3.6(3) . . . . ?
O00P P006 O017 C01P -91.90(13) . . . . ?
O00P P006 C05N C05W -170.45(17) . . . . ?
O00P P006 C05N C06U 8.1(2) . . . . ?
O00U P00A O00Y C02P 93.85(13) . . . . ?
O00U P00A C03P C02U 10.41(17) . . . . ?
O00U P00A C03P C04P -171.45(14) . . . . ?
O00U C026 C04B C048 -178.24(15) . . . . ?
O00U C026 C04B C05G -1.0(3) . . . . ?
O00Y P00A O00U C026 -94.99(13) . . . . ?
O00Y P00A C03P C02U -96.80(16) . . . . ?
O00Y P00A C03P C04P 81.35(16) . . . . ?
O00Y C02P C02Y C031 -173.88(14) . . . . ?
O00Y C02P C02Y C044 -0.3(2) . . . . ?
O00Y C02P C04H C04X -4.7(2) . . . . ?
O00Y C02P C04H C05Z 173.93(15) . . . . ?
O010 P006 O00P C04D -34.40(15) . . . . ?
O010 P006 O017 C01P 34.62(15) . . . . ?
O010 P006 C05N C05W 63.33(19) . . . . ?
O010 P006 C05N C06U -118.1(2) . . . . ?
O017 P006 O00P C04D 91.77(13) . . . . ?
O017 P006 C05N C05W -62.32(19) . . . . ?
O017 P006 C05N C06U 116.2(2) . . . . ?
O017 C01P C01Q C02Z 6.0(2) . . . . ?
O017 C01P C01Q C04Z -172.41(14) . . . . ?
O01E P00A O00U C026 29.97(15) . . . . ?
O01E P00A O00Y C02P -32.30(15) . . . . ?
O01E P00A C03P C02U 138.65(15) . . . . ?
O01E P00A C03P C04P -43.21(18) . . . . ?
O01T P001 O00F C03C -35.15(15) . . . . ?
O01T P001 O00M C038 33.99(15) . . . . ?
O01T P001 C01H C03W 136.46(16) . . . . ?
O01T P001 C01H C05I -40.19(19) . . . . ?
C01H P001 O00F C03C -161.14(13) . . . . ?
C01H P001 O00M C038 159.03(13) . . . . ?
C01H C03W C05T C067 0.4(3) . . . . ?
C01H C05I C06Y C067 -0.2(4) . . . . ?
C01J C01P C01Q C02Z -179.85(15) . . . . ?
C01J C01P C01Q C04Z 1.8(2) . . . . ?
C01J C01Z C03C O00F -174.10(14) . . . . ?
C01J C01Z C03C C04Z 1.3(3) . . . . ?
C01J C01Z C03H C031 -94.68(19) . . . . ?
C01J C02F C02X C020 -94.24(19) . . . . ?
C01J C02F C02X C04D 91.71(19) . . . . ?
C01P C01J C01Z C03C -0.3(2) . . . . ?
C01P C01J C01Z C03H -175.80(14) . . . . ?
C01P C01J C02F C02X -88.54(18) . . . . ?
C01P C01Q C04Z C02J 177.19(16) . . . . ?
C01P C01Q C04Z C03C -0.7(2) . . . . ?
C01Z C01J C01P O017 172.76(14) . . . . ?
C01Z C01J C01P C01Q -1.3(2) . . . . ?
C01Z C01J C02F C02X 96.32(19) . . . . ?
C01Z C03C C04Z C01Q -0.8(3) . . . . ?
C01Z C03C C04Z C02J -178.76(17) . . . . ?
C020 C026 C04B C048 -3.0(3) . . . . ?
C020 C026 C04B C05G 174.19(18) . . . . ?
C020 C02X C04D O00P -175.08(14) . . . . ?
C020 C02X C04D C048 -2.3(3) . . . . ?
C026 C020 C02X C02F -173.20(15) . . . . ?
C026 C020 C02X C04D 1.0(2) . . . . ?
C026 C020 C044 C02Y -92.58(19) . . . . ?
C02F C01J C01P O017 -2.7(2) . . . . ?
C02F C01J C01P C01Q -176.71(15) . . . . ?
C02F C01J C01Z C03C 174.98(15) . . . . ?
C02F C01J C01Z C03H -0.6(2) . . . . ?
C02F C02X C04D O00P -0.7(2) . . . . ?
C02F C02X C04D C048 172.11(17) . . . . ?
C02P C02Y C031 C038 0.2(2) . . . . ?
C02P C02Y C031 C03H 175.96(15) . . . . ?
C02P C02Y C044 C020 89.31(19) . . . . ?
C02P C04H C05Z C038 0.0(3) . . . . ?
C02P C04H C05Z C05V -179.27(17) . . . . ?
C02U C03P C04P C05C 1.9(3) . . . . ?
C02U C04G C052 C05C 0.4(3) . . . . ?
C02X C020 C026 O00U 176.71(14) . . . . ?
C02X C020 C026 C04B 1.6(3) . . . . ?
C02X C020 C044 C02Y 93.83(19) . . . . ?
C02Y C02P C04H C04X -178.14(17) . . . . ?
C02Y C02P C04H C05Z 0.5(3) . . . . ?
C02Y C031 C038 O00M 175.46(14) . . . . ?
C02Y C031 C038 C05Z 0.3(3) . . . . ?
C02Y C031 C03H C01Z 93.31(19) . . . . ?
C02Z C01Q C04Z C02J -1.1(3) . . . . ?
C02Z C01Q C04Z C03C -178.98(15) . . . . ?
C031 C02Y C044 C020 -97.44(19) . . . . ?
C031 C038 C05Z C04H -0.4(3) . . . . ?
C031 C038 C05Z C05V 178.86(18) . . . . ?
C038 C031 C03H C01Z -91.02(18) . . . . ?
C03C C01Z C03H C031 89.90(18) . . . . ?
C03H C01Z C03C O00F 1.6(2) . . . . ?
C03H C01Z C03C C04Z 176.99(16) . . . . ?
C03H C031 C038 O00M -0.5(2) . . . . ?
C03H C031 C038 C05Z -175.61(16) . . . . ?
C03P P00A O00U C026 159.37(12) . . . . ?
C03P P00A O00Y C02P -159.33(13) . . . . ?
C03P C02U C04G C052 1.8(3) . . . . ?
C03P C04P C05C C052 0.3(3) . . . . ?
C03W C01H C05I C06Y 0.9(4) . . . . ?
C03W C05T C067 C06Y 0.2(4) . . . . ?
C044 C020 C026 O00U 2.8(2) . . . . ?
C044 C020 C026 C04B -172.32(16) . . . . ?
C044 C020 C02X C02F 0.5(2) . . . . ?
C044 C020 C02X C04D 174.72(15) . . . . ?
C044 C02Y C031 C038 -173.20(15) . . . . ?
C044 C02Y C031 C03H 2.6(2) . . . . ?
C04B C048 C04D O00P 173.81(16) . . . . ?
C04B C048 C04D C02X 0.9(3) . . . . ?
C04D C048 C04B C026 1.7(3) . . . . ?
C04D C048 C04B C05G -175.43(18) . . . . ?
C04G C02U C03P P00A 175.15(15) . . . . ?
C04G C02U C03P C04P -2.9(3) . . . . ?
C04G C052 C05C C04P -1.4(3) . . . . ?
C04H C02P C02Y C031 -0.6(3) . . . . ?
C04H C02P C02Y C044 172.99(16) . . . . ?
C04X C04H C05Z C038 178.66(17) . . . . ?
C04X C04H C05Z C05V -0.6(3) . . . . ?
C05I C01H C03W C05T -1.0(3) . . . . ?
C05N P006 O00P C04D -162.36(13) . . . . ?
C05N P006 O017 C01P 162.40(13) . . . . ?
C05N C05W C063 C06T -1.8(4) . . . . ?
C05N C06U C06X C06T -1.6(5) . . . . ?
C05T C067 C06Y C05I -0.3(5) . . . . ?
C05W C05N C06U C06X -4.4(4) . . . . ?
C05W C063 C06T C06X -4.4(4) . . . . ?
C063 C06T C06X C06U 6.1(5) . . . . ?
C06G C048 C04B C026 -179.50(18) . . . . ?
C06G C048 C04B C05G 3.3(3) . . . . ?
C06G C048 C04D O00P -5.0(3) . . . . ?
C06G C048 C04D C02X -177.94(18) . . . . ?
C06U C05N C05W C063 6.1(4) . . . . ?
O015 C050 C06I O047 -173.43(18) . . . . ?
O01C C046 C06B O015 63.4(2) . . . . ?
C050 O015 C06B C046 -165.00(17) . . . . ?
C06B O015 C050 C06I -176.00(17) . . . . ?
C075 O047 C06I C050 -178.5(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.007 0.000 492 134 ' '
2 0.000 -0.013 0.500 492 134 ' '

_platon_squeeze_void_probe_radius 1.20
_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_1a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2251938'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C3 H5 Cl O)'
_chemical_formula_sum            'C51 H49 Cl2 O11 P3'
_chemical_formula_weight         1001.71
_chemical_absolute_configuration ad
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9267(11)
_cell_length_b                   17.608(2)
_cell_length_c                   29.783(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.035(4)
_cell_angle_gamma                90
_cell_volume                     4681.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.558
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0888 after correction.
The Ratio of minimum to maximum transmission is 0.8403.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            189382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                21006
_reflns_number_total             21583
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 9627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.165(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         21583
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1345P)²+2.5645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1873
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7986(12)
 0.2014(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl4-C4
 1.7 with sigma of 0.02
 Cl5-C4
 1.7 with sigma of 0.02
 C14-C9
 1.45 with sigma of 0.006
 C14-C4
 1.53 with sigma of 0.001
 C3-C2
 1.58 with sigma of 0.001
 Cl4-C14
 2.7 with sigma of 0.04
 C14-Cl5
 2.9 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(Cl4) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
5. Others
 Sof(H4BC)=Sof(H4BD)=Sof(Cl5)=1-FVAR(1)
 Sof(Cl4)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C3(H3), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C45(H45A,H45B), C56(H56A,H56B), C59(H59A,H59B), C62(H62A,
 H62B), C64(H64A,H64B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,
 H12B), C5(H5A,H5B), C2(H2A,H2B), C4(H4AA,H4AB), C4(H4BC,H4BD), C9(H9A,H9B)
6.c Aromatic/amide H refined with riding coordinates:
 C84(H84), C93(H93), C109(H109), C100(H100), C86(H86), C81(H81), C89(H89),
 C119(H119), C90(H90), C87(H87), C106(H106), C96(H96), C111(H111), C112(H112),
 C85(H85), C114(H114), C74(H74), C118(H118), C69(H69), C110(H110), C95(H95),
 C116(H116), C60(H60), C103(H103), C122(H122), C70(H70), C123(H123), C105(H105),
  C76(H76), C115(H115)
6.d Fitted hexagon refined as free rotating group:
 C19(C84,C93,C109,C100,C86), C26(C81,C89,C119,C90,C87), C52(C106,C96,C111,C112,
 C85), C57(C114,C74,C118,C69,C110), C65(C95,C116,C60,C103,C122), C70(C123,C105,
 C104,C76,C115)
6.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C94(H94A,H94B,H94C), C97(H97A,H97B,H97C),
 C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P1 P 1.7375(2) 1.52334(11) 0.67974(5) 0.0314(3) Uani 1 1 d . . . . .
P2 P 1.2996(2) 1.28215(11) 0.56814(5) 0.0307(3) Uani 1 1 d . . . . .
P3 P 1.27151(19) 1.27912(11) 0.81914(5) 0.0294(3) Uani 1 1 d . . . . .
P4 P 1.7541(2) 1.88029(12) 0.80481(6) 0.0313(3) Uani 1 1 d . . . . .
P5 P 1.25484(19) 0.92077(11) 0.69622(6) 0.0299(3) Uani 1 1 d . . . . .
P6 P 1.7059(2) 1.51923(12) 0.93019(6) 0.0356(4) Uani 1 1 d . . . . .
O3 O 1.6364(6) 1.5970(3) 0.66951(14) 0.0313(9) Uani 1 1 d . . . . .
O4 O 1.6463(6) 1.8638(3) 0.84616(17) 0.0369(11) Uani 1 1 d . . . . .
O5 O 1.3727(6) 1.2078(3) 0.83056(16) 0.0383(11) Uani 1 1 d . . . . .
C6 C 1.7154(8) 1.7924(5) 0.6974(2) 0.0340(14) Uani 1 1 d . . . . .
O7 O 1.3623(6) 0.9357(3) 0.73789(16) 0.0329(10) Uani 1 1 d . . . . .
O8 O 1.6485(6) 1.8667(3) 0.76199(17) 0.0369(11) Uani 1 1 d . . . . .
O9 O 1.3574(6) 0.9401(3) 0.65375(16) 0.0325(10) Uani 1 1 d . . . . .
O10 O 1.3998(6) 1.2076(3) 0.56082(15) 0.0347(10) Uani 1 1 d . . . . .
O11 O 1.6108(6) 1.5931(3) 0.93917(15) 0.0388(12) Uani 1 1 d . . . . .
O12 O 1.6122(6) 1.4711(3) 0.89683(16) 0.0368(11) Uani 1 1 d . . . . .
O13 O 1.6380(5) 1.4723(3) 0.71196(14) 0.0334(10) Uani 1 1 d . . . . .
O14 O 1.3745(6) 1.3291(3) 0.78680(16) 0.0331(10) Uani 1 1 d . . . . .
C15 C 1.3674(7) 1.3229(3) 0.7399(2) 0.0260(12) Uani 1 1 d . . . . .
O16 O 1.3969(6) 1.3323(3) 0.60322(14) 0.0345(10) Uani 1 1 d . . . . .
C17 C 1.4412(7) 1.0707(3) 0.65346(19) 0.0249(11) Uani 1 1 d . . . . .
C18 C 1.5684(7) 1.7323(5) 0.8480(2) 0.0342(14) Uani 1 1 d . . . . .
C19 C 1.7729(6) 1.9803(2) 0.80726(16) 0.0345(14) Uani 1 1 d G . . . .
C84 C 1.8875(6) 2.0141(3) 0.78278(17) 0.0478(19) Uani 1 1 d G . . . .
H84 H 1.9465 1.9844 0.7629 0.057 Uiso 1 1 calc R U . . .
C93 C 1.9158(6) 2.0914(3) 0.7874(2) 0.065(3) Uani 1 1 d G . . . .
H93 H 1.9940 2.1144 0.7707 0.078 Uiso 1 1 calc R U . . .
C109 C 1.8295(7) 2.1348(2) 0.8165(2) 0.060(2) Uani 1 1 d G . . . .
H109 H 1.8488 2.1876 0.8197 0.072 Uiso 1 1 calc R U . . .
C100 C 1.7149(6) 2.1010(3) 0.84102(17) 0.053(2) Uani 1 1 d G . . . .
H100 H 1.6559 2.1308 0.8609 0.063 Uiso 1 1 calc R U . . .
C86 C 1.6866(5) 2.0238(3) 0.83638(16) 0.0440(16) Uani 1 1 d G . . . .
H86 H 1.6083 2.0007 0.8531 0.053 Uiso 1 1 calc R U . . .
C20 C 1.6429(8) 1.4771(5) 0.7593(2) 0.0346(15) Uani 1 1 d . . . . .
O21 O 1.1451(6) 1.2687(4) 0.58162(17) 0.0403(12) Uani 1 1 d . . . . .
C22 C 1.4448(6) 1.2633(4) 0.7188(2) 0.0259(11) Uani 1 1 d . . . . .
O23 O 1.8853(5) 1.5409(3) 0.69630(17) 0.0371(11) Uani 1 1 d . . . . .
C24 C 1.5231(6) 1.0568(4) 0.69620(18) 0.0275(12) Uani 1 1 d . . . . .
H24A H 1.6115 1.0908 0.6969 0.033 Uiso 1 1 calc R U . . .
H24B H 1.5607 1.0039 0.6958 0.033 Uiso 1 1 calc R U . . .
O25 O 1.8601(7) 1.5331(4) 0.9161(2) 0.0495(14) Uani 1 1 d . . . . .
C26 C 1.2364(5) 0.8196(2) 0.69223(16) 0.0328(13) Uani 1 1 d G . . . .
C81 C 1.1179(5) 0.7860(3) 0.71506(15) 0.0467(18) Uani 1 1 d G . . . .
H81 H 1.0568 0.8157 0.7344 0.056 Uiso 1 1 calc R U . . .
C89 C 1.0888(5) 0.7090(3) 0.70956(16) 0.0479(19) Uani 1 1 d G . . . .
H89 H 1.0078 0.6861 0.7252 0.058 Uiso 1 1 calc R U . . .
C119 C 1.1781(7) 0.6657(2) 0.68123(18) 0.0486(19) Uani 1 1 d G . . . .
H119 H 1.1582 0.6130 0.6775 0.058 Uiso 1 1 calc R U . . .
C90 C 1.2966(6) 0.6993(2) 0.65839(16) 0.0492(19) Uani 1 1 d G . . . .
H90 H 1.3576 0.6696 0.6390 0.059 Uiso 1 1 calc R U . . .
C87 C 1.3257(5) 0.7763(3) 0.66389(15) 0.0395(15) Uani 1 1 d G . . . .
H87 H 1.4067 0.7992 0.6483 0.047 Uiso 1 1 calc R U . . .
C27 C 1.7155(8) 1.4201(5) 0.7801(2) 0.0346(14) Uani 1 1 d . . . . .
O28 O 1.8937(6) 1.8364(3) 0.80414(19) 0.0400(11) Uani 1 1 d . . . . .
C29 C 1.6452(7) 1.6630(5) 0.69550(19) 0.0313(14) Uani 1 1 d . . . . .
C30 C 1.7843(11) 1.7168(5) 0.6301(2) 0.0467(19) Uani 1 1 d . . . . .
H30A H 1.8550 1.6742 0.6307 0.070 Uiso 1 1 calc R U . . .
H30B H 1.8375 1.7635 0.6220 0.070 Uiso 1 1 calc R U . . .
H30C H 1.7059 1.7066 0.6078 0.070 Uiso 1 1 calc R U . . .
C31 C 1.3641(9) 1.1396(4) 0.8042(2) 0.0357(15) Uani 1 1 d . . . . .
C32 C 1.6490(7) 1.7895(4) 0.8667(2) 0.0328(13) Uani 1 1 d . . . . .
C33 C 1.5658(7) 1.5358(4) 0.7797(2) 0.0321(14) Uani 1 1 d . . . . .
C34 C 1.3760(8) 1.1440(3) 0.58756(19) 0.0276(12) Uani 1 1 d . . . . .
C35 C 1.3794(7) 1.3249(3) 0.64932(19) 0.0238(11) Uani 1 1 d . . . . .
O36 O 1.1159(6) 0.9642(3) 0.69775(17) 0.0375(11) Uani 1 1 d . . . . .
C37 C 1.7056(9) 1.4189(4) 0.8293(2) 0.0353(14) Uani 1 1 d . . . . .
C38 C 1.5747(7) 1.7350(4) 0.7602(2) 0.0307(13) Uani 1 1 d . . . . .
C39 C 1.3596(8) 1.0105(4) 0.6323(2) 0.0307(13) Uani 1 1 d . . . . .
O40 O 1.1223(6) 1.2615(3) 0.80014(16) 0.0394(12) Uani 1 1 d . . . . .
C41 C 1.2803(8) 1.0169(4) 0.5922(2) 0.0317(12) Uani 1 1 d . . . . .
C42 C 1.4352(7) 1.0685(4) 0.7396(2) 0.0291(12) Uani 1 1 d . . . . .
C43 C 1.4345(7) 1.1383(4) 0.7633(2) 0.0287(12) Uani 1 1 d . . . . .
C44 C 1.6288(9) 1.4765(5) 0.8483(2) 0.0402(16) Uani 1 1 d . . . . .
C45 C 1.4861(7) 1.7482(4) 0.8033(2) 0.0342(14) Uani 1 1 d . . . . .
H45A H 1.3953 1.7160 0.8023 0.041 Uiso 1 1 calc R U . . .
H45B H 1.4523 1.8018 0.8036 0.041 Uiso 1 1 calc R U . . .
C46 C 1.4507(7) 1.2641(3) 0.6726(2) 0.0249(11) Uani 1 1 d . . . . .
C47 C 1.7248(8) 1.7867(5) 0.9076(2) 0.0365(14) Uani 1 1 d . . . . .
C48 C 1.4483(7) 1.1389(4) 0.6288(2) 0.0280(12) Uani 1 1 d . . . . .
C49 C 1.5577(8) 1.6633(4) 0.8708(2) 0.0317(14) Uani 1 1 d . . . . .
C50 C 1.5696(8) 1.6662(4) 0.7368(2) 0.0319(14) Uani 1 1 d . . . . .
C51 C 1.5596(7) 1.5346(5) 0.8280(2) 0.0341(14) Uani 1 1 d . . . . .
C52 C 1.7280(5) 1.4704(3) 0.62823(11) 0.0324(14) Uani 1 1 d G . . . .
C106 C 1.8232(6) 1.4088(3) 0.62244(13) 0.0483(19) Uani 1 1 d G . . . .
H106 H 1.8876 1.3934 0.6462 0.058 Uiso 1 1 calc R U . . .
C96 C 1.8244(7) 1.3696(3) 0.58192(16) 0.056(2) Uani 1 1 d G . . . .
H96 H 1.8895 1.3275 0.5780 0.068 Uiso 1 1 calc R U . . .
C111 C 1.7303(7) 1.3921(3) 0.54718(13) 0.0503(19) Uani 1 1 d G . . . .
H111 H 1.7311 1.3654 0.5195 0.060 Uiso 1 1 calc R U . . .
C112 C 1.6350(6) 1.4538(4) 0.55297(13) 0.051(2) Uani 1 1 d G . . . .
H112 H 1.5707 1.4692 0.5292 0.061 Uiso 1 1 calc R U . . .
C85 C 1.6339(5) 1.4930(3) 0.59350(15) 0.0424(17) Uani 1 1 d G . . . .
H85 H 1.5688 1.5351 0.5975 0.051 Uiso 1 1 calc R U . . .
C53 C 1.7110(8) 1.7171(4) 0.9316(2) 0.0347(14) Uani 1 1 d . . . . .
C54 C 1.2912(9) 1.0838(4) 0.5685(2) 0.0352(14) Uani 1 1 d . . . . .
C55 C 1.6282(7) 1.6612(5) 0.9136(2) 0.0371(15) Uani 1 1 d . . . . .
C56 C 1.4697(7) 1.5958(5) 0.8546(2) 0.0357(15) Uani 1 1 d . . . . .
H56A H 1.3874 1.6144 0.8352 0.043 Uiso 1 1 calc R U . . .
H56B H 1.4232 1.5709 0.8810 0.043 Uiso 1 1 calc R U . . .
C57 C 1.6815(6) 1.4697(3) 0.98208(13) 0.0386(15) Uani 1 1 d G . . . .
C114 C 1.5690(6) 1.4874(3) 1.01256(16) 0.049(2) Uani 1 1 d G . . . .
H114 H 1.5044 1.5293 1.0070 0.059 Uiso 1 1 calc R U . . .
C74 C 1.5511(6) 1.4439(4) 1.05114(15) 0.057(2) Uani 1 1 d G . . . .
H74 H 1.4741 1.4561 1.0720 0.068 Uiso 1 1 calc R U . . .
C118 C 1.6456(8) 1.3827(4) 1.05922(16) 0.056(2) Uani 1 1 d G . . . .
H118 H 1.6334 1.3530 1.0856 0.067 Uiso 1 1 calc R U . . .
C69 C 1.7582(8) 1.3650(3) 1.02873(19) 0.076(3) Uani 1 1 d G . . . .
H69 H 1.8228 1.3232 1.0343 0.092 Uiso 1 1 calc R U . . .
C110 C 1.7761(6) 1.4085(4) 0.99016(17) 0.057(2) Uani 1 1 d G . . . .
H110 H 1.8530 1.3964 0.9693 0.069 Uiso 1 1 calc R U . . .
C58 C 1.3599(7) 1.0071(4) 0.7592(2) 0.0292(12) Uani 1 1 d . . . . .
C59 C 1.5247(7) 1.2057(4) 0.7476(2) 0.0314(13) Uani 1 1 d . . . . .
H59A H 1.5639 1.2322 0.7745 0.038 Uiso 1 1 calc R U . . .
H59B H 1.6120 1.1865 0.7306 0.038 Uiso 1 1 calc R U . . .
C61 C 1.2935(7) 1.3832(3) 0.7163(2) 0.0267(11) Uani 1 1 d . . . . .
C62 C 1.4815(7) 1.5959(4) 0.75169(19) 0.0290(12) Uani 1 1 d . . . . .
H62A H 1.4420 1.5707 0.7244 0.035 Uiso 1 1 calc R U . . .
H62B H 1.3942 1.6134 0.7694 0.035 Uiso 1 1 calc R U . . .
C63 C 1.6485(8) 1.7958(4) 0.7401(2) 0.0340(14) Uani 1 1 d . . . . .
C64 C 1.5383(7) 1.2076(4) 0.6455(2) 0.0288(12) Uani 1 1 d . . . . .
H64A H 1.6229 1.1890 0.6639 0.035 Uiso 1 1 calc R U . . .
H64B H 1.5812 1.2341 0.6191 0.035 Uiso 1 1 calc R U . . .
C65 C 1.2795(6) 1.3307(3) 0.86986(12) 0.0368(15) Uani 1 1 d G . . . .
C95 C 1.1900(6) 1.3952(3) 0.87243(13) 0.050(2) Uani 1 1 d G . . . .
H95 H 1.1306 1.4099 0.8474 0.060 Uiso 1 1 calc R U . . .
C116 C 1.1873(6) 1.4381(3) 0.91159(15) 0.0505(19) Uani 1 1 d G . . . .
H116 H 1.1261 1.4821 0.9133 0.061 Uiso 1 1 calc R U . . .
C60 C 1.2742(7) 1.4166(3) 0.94819(12) 0.0391(15) Uani 1 1 d G . . . .
H60 H 1.2724 1.4459 0.9750 0.047 Uiso 1 1 calc R U . . .
C103 C 1.3638(6) 1.3521(3) 0.94562(12) 0.0427(17) Uani 1 1 d G . . . .
H103 H 1.4231 1.3374 0.9706 0.051 Uiso 1 1 calc R U . . .
C122 C 1.3664(6) 1.3092(2) 0.90646(14) 0.0414(17) Uani 1 1 d G . . . .
H122 H 1.4276 1.2652 0.9047 0.050 Uiso 1 1 calc R U . . .
C66 C 1.2249(9) 0.9358(4) 0.8203(2) 0.0381(15) Uani 1 1 d . . . . .
H66A H 1.1188 0.9323 0.8121 0.057 Uiso 1 1 calc R U . . .
H66B H 1.2344 0.9368 0.8531 0.057 Uiso 1 1 calc R U . . .
H66C H 1.2786 0.8917 0.8084 0.057 Uiso 1 1 calc R U . . .
C67 C 1.2914(9) 1.0082(4) 0.8007(2) 0.0353(14) Uani 1 1 d . . . . .
C68 C 1.3006(8) 1.3839(4) 0.6719(2) 0.0319(13) Uani 1 1 d . . . . .
C70 C 1.3557(7) 1.4177(3) 0.43919(14) 0.065(3) Uani 1 1 d G . . . .
H70 H 1.3664 1.4466 0.4124 0.078 Uiso 1 1 calc R U . . .
C123 C 1.2462(7) 1.4370(3) 0.47033(17) 0.049(2) Uani 1 1 d G . . . .
H123 H 1.1820 1.4790 0.4649 0.059 Uiso 1 1 calc R U . . .
C105 C 1.2306(6) 1.3947(3) 0.50948(16) 0.0478(19) Uani 1 1 d G . . . .
H105 H 1.1558 1.4079 0.5308 0.057 Uiso 1 1 calc R U . . .
C104 C 1.3246(6) 1.3332(3) 0.51748(13) 0.0394(15) Uani 1 1 d G . . . .
C76 C 1.4341(6) 1.3140(3) 0.48633(16) 0.0403(16) Uani 1 1 d G . . . .
H76 H 1.4983 1.2720 0.4918 0.048 Uiso 1 1 calc R U . . .
C115 C 1.4497(7) 1.3562(4) 0.44719(15) 0.061(3) Uani 1 1 d G . . . .
H115 H 1.5245 1.3431 0.4259 0.073 Uiso 1 1 calc R U . . .
C71 C 1.7986(9) 1.3602(4) 0.7551(2) 0.0356(14) Uani 1 1 d . . . . .
H71A H 1.7272 1.3242 0.7420 0.053 Uiso 1 1 calc R U . . .
H71B H 1.8657 1.3333 0.7757 0.053 Uiso 1 1 calc R U . . .
H71C H 1.8577 1.3838 0.7311 0.053 Uiso 1 1 calc R U . . .
C72 C 1.7846(10) 1.8619(5) 0.6775(2) 0.0441(17) Uani 1 1 d . . . . .
H72A H 1.8708 1.8474 0.6590 0.066 Uiso 1 1 calc R U . . .
H72B H 1.8179 1.8958 0.7016 0.066 Uiso 1 1 calc R U . . .
H72C H 1.7106 1.8882 0.6588 0.066 Uiso 1 1 calc R U . . .
C73 C 1.7143(9) 1.7259(6) 0.6756(2) 0.0413(17) Uani 1 1 d . . . . .
C77 C 1.7890(11) 1.7043(6) 0.9766(3) 0.053(2) Uani 1 1 d . . . . .
H77A H 1.8069 1.7533 0.9913 0.079 Uiso 1 1 calc R U . . .
H77B H 1.8849 1.6785 0.9716 0.079 Uiso 1 1 calc R U . . .
H77C H 1.7254 1.6727 0.9959 0.079 Uiso 1 1 calc R U . . .
C78 C 1.2906(8) 1.0794(3) 0.8247(2) 0.0301(12) Uani 1 1 d . . . . .
C79 C 1.2144(9) 1.4425(5) 0.7451(3) 0.0400(15) Uani 1 1 d . . . . .
H79A H 1.1213 1.4210 0.7570 0.060 Uiso 1 1 calc R U . . .
H79B H 1.1913 1.4871 0.7267 0.060 Uiso 1 1 calc R U . . .
H79C H 1.2798 1.4573 0.7700 0.060 Uiso 1 1 calc R U . . .
C80 C 1.2337(11) 1.4474(4) 0.6427(2) 0.0437(17) Uani 1 1 d . . . . .
H80A H 1.3136 1.4717 0.6253 0.066 Uiso 1 1 calc R U . . .
H80B H 1.1855 1.4853 0.6619 0.066 Uiso 1 1 calc R U . . .
H80C H 1.1592 1.4258 0.6221 0.066 Uiso 1 1 calc R U . . .
C82 C 1.7753(11) 1.3548(5) 0.8550(2) 0.049(2) Uani 1 1 d . . . . .
H82A H 1.7801 1.3681 0.8869 0.074 Uiso 1 1 calc R U . . .
H82B H 1.8768 1.3456 0.8437 0.074 Uiso 1 1 calc R U . . .
H82C H 1.7147 1.3089 0.8511 0.074 Uiso 1 1 calc R U . . .
C83 C 1.2109(12) 1.0956(4) 0.5248(2) 0.0454(19) Uani 1 1 d . . . . .
H83A H 1.2624 1.0673 0.5010 0.068 Uiso 1 1 calc R U . . .
H83B H 1.2102 1.1498 0.5173 0.068 Uiso 1 1 calc R U . . .
H83C H 1.1076 1.0773 0.5274 0.068 Uiso 1 1 calc R U . . .
C94 C 1.2217(12) 1.0867(5) 0.8703(3) 0.050(2) Uani 1 1 d . . . . .
H94A H 1.1146 1.0749 0.8686 0.075 Uiso 1 1 calc R U . . .
H94B H 1.2348 1.1388 0.8813 0.075 Uiso 1 1 calc R U . . .
H94C H 1.2707 1.0513 0.8911 0.075 Uiso 1 1 calc R U . . .
C97 C 1.1825(10) 0.9488(5) 0.5768(3) 0.0473(18) Uani 1 1 d . . . . .
H97A H 1.1215 0.9309 0.6020 0.071 Uiso 1 1 calc R U . . .
H97B H 1.2475 0.9075 0.5664 0.071 Uiso 1 1 calc R U . . .
H97C H 1.1167 0.9649 0.5522 0.071 Uiso 1 1 calc R U . . .
C99 C 1.8140(11) 1.8494(4) 0.9247(2) 0.0426(17) Uani 1 1 d . . . . .
H99A H 1.7928 1.8567 0.9567 0.064 Uiso 1 1 calc R U . . .
H99B H 1.7888 1.8959 0.9083 0.064 Uiso 1 1 calc R U . . .
H99C H 1.9207 1.8380 0.9207 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 1.8335(3) 1.0795(2) 0.61283(11) 0.0864(11) Uani 1 1 d . . . . .
Cl2 Cl 2.1777(3) 1.7209(2) 0.88952(11) 0.0881(11) Uani 1 1 d . . . . .
O1 O 1.8760(7) 1.2016(6) 0.6996(2) 0.071(2) Uani 1 1 d . . . . .
O2 O 2.1300(7) 1.5770(6) 0.8198(3) 0.088(3) Uani 1 1 d . . . . .
C8 C 1.9820(10) 1.5786(6) 0.8042(3) 0.055(2) Uani 1 1 d . . . . .
H8A H 1.9044 1.5545 0.8231 0.066 Uiso 1 1 calc R U . . .
H8B H 1.9657 1.5733 0.7714 0.066 Uiso 1 1 calc R U . . .
C10 C 1.9912(11) 1.1190(7) 0.6431(5) 0.074(3) Uani 1 1 d . . . . .
H10A H 2.0148 1.0860 0.6691 0.089 Uiso 1 1 calc R U . . .
H10B H 2.0798 1.1198 0.6231 0.089 Uiso 1 1 calc R U . . .
C11 C 2.0303(10) 1.2267(7) 0.6986(4) 0.065(3) Uani 1 1 d . . . . .
H11A H 2.0496 1.2821 0.6991 0.077 Uiso 1 1 calc R U . . .
H11B H 2.1055 1.1956 0.7147 0.077 Uiso 1 1 calc R U . . .
C12 C 2.0179(10) 1.6774(6) 0.8653(3) 0.058(2) Uani 1 1 d . . . . .
H12A H 1.9852 1.6348 0.8847 0.069 Uiso 1 1 calc R U . . .
H12B H 1.9352 1.7148 0.8640 0.069 Uiso 1 1 calc R U . . .
C13 C 1.9619(8) 1.1949(5) 0.6589(2) 0.0482(17) Uani 1 1 d . . . . .
H13 H 1.9362 1.2325 0.6350 0.058 Uiso 1 1 calc R U . . .
C1 C 2.0474(10) 1.6486(6) 0.8200(2) 0.058(2) Uani 1 1 d . . . . .
H1 H 2.0757 1.6869 0.7967 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 2.3792(5) 1.6118(3) 0.5331(2) 0.1299(18) Uani 1 1 d . . . . .
O6 O 2.1917(11) 1.7669(4) 0.5392(3) 0.084(3) Uani 1 1 d . . . . .
C5 C 2.0467(13) 1.7569(6) 0.5258(3) 0.067(3) Uani 1 1 d . . . . .
H5A H 2.0261 1.7547 0.4932 0.081 Uiso 1 1 calc R U . . .
H5B H 1.9668 1.7806 0.5441 0.081 Uiso 1 1 calc R U . . .
C3 C 2.1304(13) 1.6964(5) 0.5453(3) 0.069(3) Uani 1 1 d D . . . .
H3 H 2.1068 1.6766 0.5760 0.083 Uiso 1 1 calc R U . . .
C2 C 2.2104(18) 1.6451(9) 0.5090(5) 0.146(9) Uani 1 1 d D . . . .
H2A H 2.2318 1.6752 0.4816 0.175 Uiso 1 1 calc R U . . .
H2B H 2.1453 1.6019 0.5006 0.175 Uiso 1 1 calc R U . . .
Cl4 Cl 1.3724(10) 1.6944(5) 1.0344(4) 0.199(5) Uani 0.864(11) 1 d D U P A 1
C4 C 1.186(2) 1.6748(7) 1.0371(6) 0.153(10) Uani 1 1 d D U . . .
H4AA H 1.1547 1.6670 1.0687 0.183 Uiso 0.864(11) 1 calc R U P A 1
H4AB H 1.1268 1.7173 1.0244 0.183 Uiso 0.864(11) 1 calc R U P A 1
H4BC H 1.2412 1.7094 1.0168 0.183 Uiso 0.136(11) 1 calc R U P A 2
H4BD H 1.2576 1.6603 1.0610 0.183 Uiso 0.136(11) 1 calc R U P A 2
O15 O 1.2040(13) 1.5356(7) 1.0353(3) 0.096(3) Uani 1 1 d . . . . .
C9 C 1.056(2) 1.5592(12) 1.0359(7) 0.136(8) Uani 1 1 d D . . . .
H9A H 1.0184 1.5825 1.0639 0.163 Uiso 1 1 calc R U . . .
H9B H 0.9822 1.5279 1.0195 0.163 Uiso 1 1 calc R U . . .
C14 C 1.1613(15) 1.6024(6) 1.0097(5) 0.107(5) Uani 1 1 d D . . . .
H14 H 1.1591 1.6026 0.9761 0.129 Uiso 1 1 calc R U . . .
Cl5 Cl 1.055(3) 1.7317(12) 1.0636(7) 0.145(18) Uani 0.136(11) 1 d D U P A 2


_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
P1 O3 1.609(5) . ?
P1 O13 1.587(5) . ?
P1 O23 1.442(5) . ?
P1 C52 1.796(4) . ?
P2 O10 1.603(5) . ?
P2 O16 1.620(5) . ?
P2 O21 1.456(5) . ?
P2 C104 1.771(4) . ?
P3 O5 1.584(6) . ?
P3 O14 1.596(5) . ?
P3 O40 1.480(5) . ?
P3 C65 1.764(3) . ?
P4 O4 1.590(5) . ?
P4 O8 1.603(5) . ?
P4 C19 1.771(4) . ?
P4 O28 1.467(6) . ?
P5 O7 1.590(5) . ?
P5 O9 1.598(5) . ?
P5 C26 1.792(4) . ?
P5 O36 1.457(5) . ?
P6 O11 1.576(6) . ?
P6 O12 1.550(6) . ?
P6 O25 1.460(6) . ?
P6 C57 1.788(4) . ?
O3 C29 1.399(9) . ?
O4 C32 1.445(9) . ?
O5 C31 1.437(8) . ?
C6 C63 1.408(9) . ?
C6 C72 1.494(11) . ?
C6 C73 1.338(12) . ?
O7 C58 1.410(8) . ?
O8 C63 1.409(9) . ?
O9 C39 1.396(7) . ?
O10 C34 1.391(8) . ?
O11 C55 1.428(10) . ?
O12 C44 1.457(8) . ?
O13 C20 1.413(8) . ?
O14 C15 1.402(8) . ?
C15 C22 1.406(9) . ?
C15 C61 1.434(8) . ?
O16 C35 1.388(7) . ?
C17 C24 1.488(8) . ?
C17 C39 1.431(10) . ?
C17 C48 1.409(8) . ?
C18 C32 1.358(10) . ?
C18 C45 1.546(9) . ?
C18 C49 1.396(11) . ?
C19 C84 1.3900 . ?
C19 C86 1.3900 . ?
C84 H84 0.9500 . ?
C84 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C86 1.3900 . ?
C86 H86 0.9500 . ?
C20 C27 1.346(11) . ?
C20 C33 1.382(11) . ?
C22 C46 1.377(8) . ?
C22 C59 1.508(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C42 1.528(8) . ?
C26 C81 1.3900 . ?
C26 C87 1.3900 . ?
C81 H81 0.9500 . ?
C81 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C87 1.3900 . ?
C87 H87 0.9500 . ?
C27 C37 1.466(9) . ?
C27 C71 1.489(10) . ?
C29 C50 1.405(8) . ?
C29 C73 1.400(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C73 1.503(9) . ?
C31 C43 1.372(10) . ?
C31 C78 1.387(9) . ?
C32 C47 1.393(10) . ?
C33 C51 1.440(9) . ?
C33 C62 1.544(9) . ?
C34 C48 1.389(9) . ?
C34 C54 1.421(10) . ?
C35 C46 1.425(8) . ?
C35 C68 1.424(9) . ?
C37 C44 1.348(12) . ?
C37 C82 1.498(10) . ?
C38 C45 1.526(9) . ?
C38 C50 1.397(10) . ?
C38 C63 1.392(10) . ?
C39 C41 1.392(9) . ?
C41 C54 1.376(10) . ?
C41 C97 1.554(11) . ?
C42 C43 1.416(9) . ?
C42 C58 1.399(10) . ?
C43 C59 1.508(9) . ?
C44 C51 1.339(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C64 1.502(8) . ?
C47 C53 1.423(11) . ?
C47 C99 1.455(11) . ?
C48 C64 1.536(9) . ?
C49 C55 1.422(10) . ?
C49 C56 1.505(11) . ?
C50 C62 1.531(9) . ?
C51 C56 1.560(10) . ?
C52 C106 1.3900 . ?
C52 C85 1.3900 . ?
C106 H106 0.9500 . ?
C106 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C85 1.3900 . ?
C85 H85 0.9500 . ?
C53 C55 1.342(11) . ?
C53 C77 1.528(10) . ?
C54 C83 1.501(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C114 1.3900 . ?
C57 C110 1.3900 . ?
C114 H114 0.9500 . ?
C114 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C110 1.3900 . ?
C110 H110 0.9500 . ?
C58 C67 1.380(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 C68 1.323(10) . ?
C61 C79 1.524(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C95 1.3900 . ?
C65 C122 1.3900 . ?
C95 H95 0.9500 . ?
C95 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C122 1.3900 . ?
C122 H122 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.523(9) . ?
C67 C78 1.444(9) . ?
C68 C80 1.537(10) . ?
C70 H70 0.9500 . ?
C70 C123 1.3900 . ?
C70 C115 1.3900 . ?
C123 H123 0.9500 . ?
C123 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C104 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C115 1.3900 . ?
C115 H115 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C94 1.498(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
Cl1 C10 1.810(11) . ?
Cl2 C12 1.772(11) . ?
O1 C11 1.447(10) . ?
O1 C13 1.439(9) . ?
O2 C8 1.400(10) . ?
O2 C1 1.460(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C1 1.442(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C13 1.440(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.445(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C1 1.465(12) . ?
C13 H13 1.0000 . ?
C1 H1 1.0000 . ?
Cl3 C2 1.768(15) . ?
O6 C5 1.365(15) . ?
O6 C3 1.370(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C3 1.425(13) . ?
C3 H3 1.0000 . ?
C3 C2 1.5800(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
Cl4 C4 1.70(2) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C14 1.5301(15) . ?
C4 Cl5 1.73(2) . ?
O15 C9 1.38(2) . ?
O15 C14 1.453(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C14 1.437(8) . ?
C14 H14 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
O3 P1 C52 103.3(2) . . ?
O13 P1 O3 104.9(3) . . ?
O13 P1 C52 101.3(3) . . ?
O23 P1 O3 113.9(3) . . ?
O23 P1 O13 115.3(3) . . ?
O23 P1 C52 116.5(3) . . ?
O10 P2 O16 103.6(3) . . ?
O10 P2 C104 103.3(2) . . ?
O16 P2 C104 101.8(3) . . ?
O21 P2 O10 115.7(3) . . ?
O21 P2 O16 114.7(3) . . ?
O21 P2 C104 115.9(3) . . ?
O5 P3 O14 103.8(3) . . ?
O5 P3 C65 101.6(2) . . ?
O14 P3 C65 102.1(3) . . ?
O40 P3 O5 115.4(3) . . ?
O40 P3 O14 113.8(3) . . ?
O40 P3 C65 118.1(3) . . ?
O4 P4 O8 103.5(3) . . ?
O4 P4 C19 102.0(3) . . ?
O8 P4 C19 103.7(3) . . ?
O28 P4 O4 115.4(3) . . ?
O28 P4 O8 114.2(3) . . ?
O28 P4 C19 116.4(3) . . ?
O7 P5 O9 103.7(3) . . ?
O7 P5 C26 105.7(3) . . ?
O9 P5 C26 102.2(2) . . ?
O36 P5 O7 113.7(3) . . ?
O36 P5 O9 113.6(3) . . ?
O36 P5 C26 116.4(3) . . ?
O11 P6 C57 100.9(3) . . ?
O12 P6 O11 105.6(3) . . ?
O12 P6 C57 102.8(3) . . ?
O25 P6 O11 114.7(4) . . ?
O25 P6 O12 114.6(3) . . ?
O25 P6 C57 116.4(3) . . ?
C29 O3 P1 122.3(4) . . ?
C32 O4 P4 118.9(4) . . ?
C31 O5 P3 121.0(4) . . ?
C63 C6 C72 119.9(7) . . ?
C73 C6 C63 118.2(7) . . ?
C73 C6 C72 121.9(6) . . ?
C58 O7 P5 119.3(4) . . ?
C63 O8 P4 120.0(5) . . ?
C39 O9 P5 124.0(4) . . ?
C34 O10 P2 119.8(4) . . ?
C55 O11 P6 123.0(4) . . ?
C44 O12 P6 123.1(5) . . ?
C20 O13 P1 123.5(5) . . ?
C15 O14 P3 122.2(4) . . ?
O14 C15 C22 118.7(5) . . ?
O14 C15 C61 116.9(5) . . ?
C22 C15 C61 124.0(6) . . ?
C35 O16 P2 121.8(4) . . ?
C39 C17 C24 120.3(5) . . ?
C48 C17 C24 124.3(6) . . ?
C48 C17 C39 115.1(5) . . ?
C32 C18 C45 118.1(7) . . ?
C32 C18 C49 118.8(6) . . ?
C49 C18 C45 123.1(7) . . ?
C84 C19 P4 118.3(3) . . ?
C84 C19 C86 120.0 . . ?
C86 C19 P4 121.4(3) . . ?
C19 C84 H84 120.0 . . ?
C19 C84 C93 120.0 . . ?
C93 C84 H84 120.0 . . ?
C84 C93 H93 120.0 . . ?
C84 C93 C109 120.0 . . ?
C109 C93 H93 120.0 . . ?
C93 C109 H109 120.0 . . ?
C100 C109 C93 120.0 . . ?
C100 C109 H109 120.0 . . ?
C109 C100 H100 120.0 . . ?
C109 C100 C86 120.0 . . ?
C86 C100 H100 120.0 . . ?
C19 C86 H86 120.0 . . ?
C100 C86 C19 120.0 . . ?
C100 C86 H86 120.0 . . ?
C27 C20 O13 115.4(7) . . ?
C27 C20 C33 126.5(6) . . ?
C33 C20 O13 117.9(7) . . ?
C15 C22 C59 118.7(6) . . ?
C46 C22 C15 117.2(6) . . ?
C46 C22 C59 123.9(6) . . ?
C17 C24 H24A 108.1 . . ?
C17 C24 H24B 108.1 . . ?
C17 C24 C42 116.8(5) . . ?
H24A C24 H24B 107.3 . . ?
C42 C24 H24A 108.1 . . ?
C42 C24 H24B 108.1 . . ?
C81 C26 P5 117.4(3) . . ?
C81 C26 C87 120.0 . . ?
C87 C26 P5 122.2(3) . . ?
C26 C81 H81 120.0 . . ?
C89 C81 C26 120.0 . . ?
C89 C81 H81 120.0 . . ?
C81 C89 H89 120.0 . . ?
C119 C89 C81 120.0 . . ?
C119 C89 H89 120.0 . . ?
C89 C119 H119 120.0 . . ?
C89 C119 C90 120.0 . . ?
C90 C119 H119 120.0 . . ?
C119 C90 H90 120.0 . . ?
C119 C90 C87 120.0 . . ?
C87 C90 H90 120.0 . . ?
C26 C87 H87 120.0 . . ?
C90 C87 C26 120.0 . . ?
C90 C87 H87 120.0 . . ?
C20 C27 C37 116.2(7) . . ?
C20 C27 C71 122.5(6) . . ?
C37 C27 C71 121.3(7) . . ?
O3 C29 C50 119.4(7) . . ?
O3 C29 C73 116.6(5) . . ?
C73 C29 C50 123.4(7) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C73 C30 H30A 109.5 . . ?
C73 C30 H30B 109.5 . . ?
C73 C30 H30C 109.5 . . ?
C43 C31 O5 118.3(6) . . ?
C43 C31 C78 126.5(6) . . ?
C78 C31 O5 115.0(6) . . ?
C18 C32 O4 119.2(6) . . ?
C18 C32 C47 126.1(7) . . ?
C47 C32 O4 114.3(7) . . ?
C20 C33 C51 116.6(7) . . ?
C20 C33 C62 121.2(6) . . ?
C51 C33 C62 122.1(6) . . ?
O10 C34 C54 117.0(5) . . ?
C48 C34 O10 119.2(6) . . ?
C48 C34 C54 123.5(6) . . ?
O16 C35 C46 120.1(5) . . ?
O16 C35 C68 117.0(6) . . ?
C68 C35 C46 122.6(6) . . ?
C27 C37 C82 119.7(7) . . ?
C44 C37 C27 116.1(7) . . ?
C44 C37 C82 124.2(6) . . ?
C50 C38 C45 122.3(6) . . ?
C63 C38 C45 119.3(7) . . ?
C63 C38 C50 117.9(6) . . ?
O9 C39 C17 117.6(5) . . ?
C41 C39 O9 117.2(6) . . ?
C41 C39 C17 125.2(6) . . ?
C39 C41 C97 118.4(7) . . ?
C54 C41 C39 118.3(7) . . ?
C54 C41 C97 123.3(6) . . ?
C43 C42 C24 122.7(6) . . ?
C58 C42 C24 119.7(6) . . ?
C58 C42 C43 117.4(6) . . ?
C31 C43 C42 117.3(6) . . ?
C31 C43 C59 120.4(6) . . ?
C42 C43 C59 121.8(6) . . ?
C37 C44 O12 114.9(7) . . ?
C51 C44 O12 116.7(7) . . ?
C51 C44 C37 128.3(7) . . ?
C18 C45 H45A 108.1 . . ?
C18 C45 H45B 108.1 . . ?
C38 C45 C18 116.7(5) . . ?
C38 C45 H45A 108.1 . . ?
C38 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C22 C46 C35 118.5(5) . . ?
C22 C46 C64 123.4(6) . . ?
C35 C46 C64 117.9(5) . . ?
C32 C47 C53 115.3(7) . . ?
C32 C47 C99 123.0(7) . . ?
C53 C47 C99 121.7(6) . . ?
C17 C48 C64 121.8(6) . . ?
C34 C48 C17 119.7(6) . . ?
C34 C48 C64 118.5(6) . . ?
C18 C49 C55 115.4(7) . . ?
C18 C49 C56 124.5(6) . . ?
C55 C49 C56 119.9(7) . . ?
C29 C50 C62 117.9(6) . . ?
C38 C50 C29 117.1(7) . . ?
C38 C50 C62 125.0(5) . . ?
C33 C51 C56 121.2(7) . . ?
C44 C51 C33 116.4(7) . . ?
C44 C51 C56 122.4(6) . . ?
C106 C52 P1 118.8(3) . . ?
C106 C52 C85 120.0 . . ?
C85 C52 P1 121.0(3) . . ?
C52 C106 H106 120.0 . . ?
C96 C106 C52 120.0 . . ?
C96 C106 H106 120.0 . . ?
C106 C96 H96 120.0 . . ?
C111 C96 C106 120.0 . . ?
C111 C96 H96 120.0 . . ?
C96 C111 H111 120.0 . . ?
C96 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C85 120.0 . . ?
C85 C112 H112 120.0 . . ?
C52 C85 H85 120.0 . . ?
C112 C85 C52 120.0 . . ?
C112 C85 H85 120.0 . . ?
C47 C53 C77 121.9(7) . . ?
C55 C53 C47 118.6(7) . . ?
C55 C53 C77 119.4(7) . . ?
C34 C54 C83 119.8(6) . . ?
C41 C54 C34 118.1(6) . . ?
C41 C54 C83 122.0(7) . . ?
C49 C55 O11 116.8(7) . . ?
C53 C55 O11 117.6(6) . . ?
C53 C55 C49 125.6(7) . . ?
C49 C56 C51 116.1(5) . . ?
C49 C56 H56A 108.3 . . ?
C49 C56 H56B 108.3 . . ?
C51 C56 H56A 108.3 . . ?
C51 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C114 C57 P6 122.9(3) . . ?
C114 C57 C110 120.0 . . ?
C110 C57 P6 117.0(3) . . ?
C57 C114 H114 120.0 . . ?
C74 C114 C57 120.0 . . ?
C74 C114 H114 120.0 . . ?
C114 C74 H74 120.0 . . ?
C114 C74 C118 120.0 . . ?
C118 C74 H74 120.0 . . ?
C74 C118 H118 120.0 . . ?
C69 C118 C74 120.0 . . ?
C69 C118 H118 120.0 . . ?
C118 C69 H69 120.0 . . ?
C118 C69 C110 120.0 . . ?
C110 C69 H69 120.0 . . ?
C57 C110 H110 120.0 . . ?
C69 C110 C57 120.0 . . ?
C69 C110 H110 120.0 . . ?
C42 C58 O7 119.7(6) . . ?
C67 C58 O7 114.9(6) . . ?
C67 C58 C42 125.1(6) . . ?
C22 C59 C43 116.9(5) . . ?
C22 C59 H59A 108.1 . . ?
C22 C59 H59B 108.1 . . ?
C43 C59 H59A 108.1 . . ?
C43 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C15 C61 C79 116.3(5) . . ?
C68 C61 C15 118.4(6) . . ?
C68 C61 C79 125.3(6) . . ?
C33 C62 H62A 107.9 . . ?
C33 C62 H62B 107.9 . . ?
C50 C62 C33 117.4(5) . . ?
C50 C62 H62A 107.9 . . ?
C50 C62 H62B 107.9 . . ?
H62A C62 H62B 107.2 . . ?
C6 C63 O8 117.1(6) . . ?
C38 C63 C6 123.8(7) . . ?
C38 C63 O8 118.9(6) . . ?
C46 C64 C48 115.1(5) . . ?
C46 C64 H64A 108.5 . . ?
C46 C64 H64B 108.5 . . ?
C48 C64 H64A 108.5 . . ?
C48 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C95 C65 P3 116.4(3) . . ?
C95 C65 C122 120.0 . . ?
C122 C65 P3 123.6(3) . . ?
C65 C95 H95 120.0 . . ?
C65 C95 C116 120.0 . . ?
C116 C95 H95 120.0 . . ?
C95 C116 H116 120.0 . . ?
C60 C116 C95 120.0 . . ?
C60 C116 H116 120.0 . . ?
C116 C60 H60 120.0 . . ?
C103 C60 C116 120.0 . . ?
C103 C60 H60 120.0 . . ?
C60 C103 H103 120.0 . . ?
C60 C103 C122 120.0 . . ?
C122 C103 H103 120.0 . . ?
C65 C122 H122 120.0 . . ?
C103 C122 C65 120.0 . . ?
C103 C122 H122 120.0 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C58 C67 C66 120.4(6) . . ?
C58 C67 C78 117.2(7) . . ?
C78 C67 C66 122.4(6) . . ?
C35 C68 C80 117.1(6) . . ?
C61 C68 C35 119.2(6) . . ?
C61 C68 C80 123.6(6) . . ?
C123 C70 H70 120.0 . . ?
C123 C70 C115 120.0 . . ?
C115 C70 H70 120.0 . . ?
C70 C123 H123 120.0 . . ?
C105 C123 C70 120.0 . . ?
C105 C123 H123 120.0 . . ?
C123 C105 H105 120.0 . . ?
C123 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C104 P2 117.7(3) . . ?
C105 C104 C76 120.0 . . ?
C76 C104 P2 122.3(3) . . ?
C104 C76 H76 120.0 . . ?
C104 C76 C115 120.0 . . ?
C115 C76 H76 120.0 . . ?
C70 C115 H115 120.0 . . ?
C76 C115 C70 120.0 . . ?
C76 C115 H115 120.0 . . ?
C27 C71 H71A 109.5 . . ?
C27 C71 H71B 109.5 . . ?
C27 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C6 C72 H72A 109.5 . . ?
C6 C72 H72B 109.5 . . ?
C6 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C6 C73 C29 119.4(6) . . ?
C6 C73 C30 121.8(8) . . ?
C29 C73 C30 118.7(8) . . ?
C53 C77 H77A 109.5 . . ?
C53 C77 H77B 109.5 . . ?
C53 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C31 C78 C67 116.3(6) . . ?
C31 C78 C94 121.8(6) . . ?
C67 C78 C94 121.8(6) . . ?
C61 C79 H79A 109.5 . . ?
C61 C79 H79B 109.5 . . ?
C61 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C68 C80 H80A 109.5 . . ?
C68 C80 H80B 109.5 . . ?
C68 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C37 C82 H82A 109.5 . . ?
C37 C82 H82B 109.5 . . ?
C37 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C54 C83 H83A 109.5 . . ?
C54 C83 H83B 109.5 . . ?
C54 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C94 H94A 109.5 . . ?
C78 C94 H94B 109.5 . . ?
C78 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C41 C97 H97A 109.5 . . ?
C41 C97 H97B 109.5 . . ?
C41 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C47 C99 H99A 109.5 . . ?
C47 C99 H99B 109.5 . . ?
C47 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C13 O1 C11 60.1(5) . . ?
C8 O2 C1 60.5(7) . . ?
O2 C8 H8A 117.6 . . ?
O2 C8 H8B 117.6 . . ?
O2 C8 C1 61.8(6) . . ?
H8A C8 H8B 114.7 . . ?
C1 C8 H8A 117.6 . . ?
C1 C8 H8B 117.6 . . ?
Cl1 C10 H10A 109.2 . . ?
Cl1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C13 C10 Cl1 112.2(7) . . ?
C13 C10 H10A 109.2 . . ?
C13 C10 H10B 109.2 . . ?
O1 C11 H11A 117.8 . . ?
O1 C11 H11B 117.8 . . ?
H11A C11 H11B 114.9 . . ?
C13 C11 O1 59.7(5) . . ?
C13 C11 H11A 117.8 . . ?
C13 C11 H11B 117.8 . . ?
Cl2 C12 H12A 109.1 . . ?
Cl2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C1 C12 Cl2 112.3(6) . . ?
C1 C12 H12A 109.1 . . ?
C1 C12 H12B 109.1 . . ?
O1 C13 C10 116.7(9) . . ?
O1 C13 C11 60.2(5) . . ?
O1 C13 H13 115.0 . . ?
C10 C13 C11 123.4(10) . . ?
C10 C13 H13 115.0 . . ?
C11 C13 H13 115.0 . . ?
O2 C1 C12 113.3(8) . . ?
O2 C1 H1 116.8 . . ?
C8 C1 O2 57.7(6) . . ?
C8 C1 C12 121.6(8) . . ?
C8 C1 H1 116.8 . . ?
C12 C1 H1 116.8 . . ?
C5 O6 C3 62.8(7) . . ?
O6 C5 H5A 117.9 . . ?
O6 C5 H5B 117.9 . . ?
O6 C5 C3 58.7(7) . . ?
H5A C5 H5B 115.1 . . ?
C3 C5 H5A 117.9 . . ?
C3 C5 H5B 117.9 . . ?
O6 C3 C5 58.4(7) . . ?
O6 C3 H3 121.5 . . ?
O6 C3 C2 104.3(9) . . ?
C5 C3 H3 121.5 . . ?
C5 C3 C2 112.6(9) . . ?
C2 C3 H3 121.5 . . ?
Cl3 C2 H2A 110.3 . . ?
Cl3 C2 H2B 110.3 . . ?
C3 C2 Cl3 107.3(9) . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
Cl4 C4 H4AA 110.4 . . ?
Cl4 C4 H4AB 110.4 . . ?
H4AA C4 H4AB 108.6 . . ?
H4BC C4 H4BD 105.9 . . ?
C14 C4 Cl4 106.5(12) . . ?
C14 C4 H4AA 110.4 . . ?
C14 C4 H4AB 110.4 . . ?
C14 C4 H4BC 105.0 . . ?
C14 C4 H4BD 105.0 . . ?
C14 C4 Cl5 129.1(14) . . ?
Cl5 C4 H4BC 105.0 . . ?
Cl5 C4 H4BD 105.0 . . ?
C9 O15 C14 60.8(8) . . ?
O15 C9 H9A 117.6 . . ?
O15 C9 H9B 117.6 . . ?
O15 C9 C14 62.0(10) . . ?
H9A C9 H9B 114.7 . . ?
C14 C9 H9A 117.6 . . ?
C14 C9 H9B 117.6 . . ?
C4 C14 H14 122.2 . . ?
O15 C14 C4 111.0(11) . . ?
O15 C14 H14 122.2 . . ?
C9 C14 C4 104.2(16) . . ?
C9 C14 O15 57.2(11) . . ?
C9 C14 H14 122.2 . . ?

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
P1 O3 C29 C50 -80.2(7) . . . . ?
P1 O3 C29 C73 107.8(6) . . . . ?
P1 O13 C20 C27 -105.0(7) . . . . ?
P1 O13 C20 C33 79.3(7) . . . . ?
P1 C52 C106 C96 -176.2(4) . . . . ?
P1 C52 C85 C112 176.2(4) . . . . ?
P2 O10 C34 C48 -86.2(7) . . . . ?
P2 O10 C34 C54 100.6(6) . . . . ?
P2 O16 C35 C46 80.6(7) . . . . ?
P2 O16 C35 C68 -105.2(6) . . . . ?
P2 C104 C76 C115 -179.6(5) . . . . ?
P3 O5 C31 C43 77.7(8) . . . . ?
P3 O5 C31 C78 -105.9(6) . . . . ?
P3 O14 C15 C22 -81.1(7) . . . . ?
P3 O14 C15 C61 105.2(6) . . . . ?
P3 C65 C95 C116 178.6(4) . . . . ?
P3 C65 C122 C103 -178.5(5) . . . . ?
P4 O4 C32 C18 -82.6(7) . . . . ?
P4 O4 C32 C47 103.8(6) . . . . ?
P4 O8 C63 C6 -108.8(6) . . . . ?
P4 O8 C63 C38 75.4(8) . . . . ?
P4 C19 C84 C93 -173.4(4) . . . . ?
P4 C19 C86 C100 173.2(4) . . . . ?
P5 O7 C58 C42 -78.6(7) . . . . ?
P5 O7 C58 C67 106.8(6) . . . . ?
P5 O9 C39 C17 77.5(8) . . . . ?
P5 O9 C39 C41 -101.7(6) . . . . ?
P5 C26 C81 C89 173.5(4) . . . . ?
P5 C26 C87 C90 -173.1(4) . . . . ?
P6 O11 C55 C49 79.4(7) . . . . ?
P6 O11 C55 C53 -99.6(7) . . . . ?
P6 O12 C44 C37 103.4(8) . . . . ?
P6 O12 C44 C51 -80.4(8) . . . . ?
P6 C57 C114 C74 176.4(5) . . . . ?
P6 C57 C110 C69 -176.6(4) . . . . ?
O3 P1 O13 C20 -91.1(6) . . . . ?
O3 P1 C52 C106 169.6(3) . . . . ?
O3 P1 C52 C85 -6.6(4) . . . . ?
O3 C29 C50 C38 -176.3(6) . . . . ?
O3 C29 C50 C62 0.6(9) . . . . ?
O3 C29 C73 C6 174.7(6) . . . . ?
O3 C29 C73 C30 -4.8(10) . . . . ?
O4 P4 O8 C63 -95.4(5) . . . . ?
O4 P4 C19 C84 165.0(3) . . . . ?
O4 P4 C19 C86 -8.3(4) . . . . ?
O4 C32 C47 C53 171.4(6) . . . . ?
O4 C32 C47 C99 -9.5(10) . . . . ?
O5 P3 O14 C15 93.6(5) . . . . ?
O5 P3 C65 C95 -174.7(3) . . . . ?
O5 P3 C65 C122 3.8(4) . . . . ?
O5 C31 C43 C42 174.8(6) . . . . ?
O5 C31 C43 C59 2.9(10) . . . . ?
O5 C31 C78 C67 -174.8(6) . . . . ?
O5 C31 C78 C94 1.8(11) . . . . ?
O7 P5 O9 C39 -94.9(6) . . . . ?
O7 P5 C26 C81 91.5(3) . . . . ?
O7 P5 C26 C87 -95.2(3) . . . . ?
O7 C58 C67 C66 -0.2(10) . . . . ?
O7 C58 C67 C78 177.9(6) . . . . ?
O8 P4 O4 C32 96.7(5) . . . . ?
O8 P4 C19 C84 -87.7(4) . . . . ?
O8 P4 C19 C86 99.0(4) . . . . ?
O9 P5 O7 C58 94.0(5) . . . . ?
O9 P5 C26 C81 -160.3(3) . . . . ?
O9 P5 C26 C87 13.0(4) . . . . ?
O9 C39 C41 C54 -174.6(6) . . . . ?
O9 C39 C41 C97 6.2(9) . . . . ?
O10 P2 O16 C35 -89.8(5) . . . . ?
O10 P2 C104 C105 168.5(3) . . . . ?
O10 P2 C104 C76 -11.9(4) . . . . ?
O10 C34 C48 C17 -171.6(5) . . . . ?
O10 C34 C48 C64 6.5(9) . . . . ?
O10 C34 C54 C41 172.8(6) . . . . ?
O10 C34 C54 C83 -10.0(10) . . . . ?
O11 P6 O12 C44 91.7(6) . . . . ?
O11 P6 C57 C114 16.8(5) . . . . ?
O11 P6 C57 C110 -166.7(4) . . . . ?
O12 P6 O11 C55 -92.1(6) . . . . ?
O12 P6 C57 C114 -92.1(4) . . . . ?
O12 P6 C57 C110 84.4(4) . . . . ?
O12 C44 C51 C33 -174.8(6) . . . . ?
O12 C44 C51 C56 2.1(11) . . . . ?
O13 P1 O3 C29 92.1(5) . . . . ?
O13 P1 C52 C106 -82.0(4) . . . . ?
O13 P1 C52 C85 101.8(4) . . . . ?
O13 C20 C27 C37 -172.5(6) . . . . ?
O13 C20 C27 C71 6.1(10) . . . . ?
O13 C20 C33 C51 173.6(6) . . . . ?
O13 C20 C33 C62 -2.2(10) . . . . ?
O14 P3 O5 C31 -92.7(6) . . . . ?
O14 P3 C65 C95 78.2(4) . . . . ?
O14 P3 C65 C122 -103.2(4) . . . . ?
O14 C15 C22 C46 -172.3(6) . . . . ?
O14 C15 C22 C59 3.6(9) . . . . ?
O14 C15 C61 C68 172.0(6) . . . . ?
O14 C15 C61 C79 -7.2(9) . . . . ?
C15 C22 C46 C35 0.3(9) . . . . ?
C15 C22 C46 C64 175.4(5) . . . . ?
C15 C22 C59 C43 87.8(8) . . . . ?
C15 C61 C68 C35 0.6(10) . . . . ?
C15 C61 C68 C80 -176.6(6) . . . . ?
O16 P2 O10 C34 92.3(5) . . . . ?
O16 P2 C104 C105 -84.3(4) . . . . ?
O16 P2 C104 C76 95.3(4) . . . . ?
O16 C35 C46 C22 172.9(6) . . . . ?
O16 C35 C46 C64 -2.6(9) . . . . ?
O16 C35 C68 C61 -173.5(6) . . . . ?
O16 C35 C68 C80 3.9(9) . . . . ?
C17 C24 C42 C43 -92.9(7) . . . . ?
C17 C24 C42 C58 91.7(8) . . . . ?
C17 C39 C41 C54 6.3(10) . . . . ?
C17 C39 C41 C97 -172.9(6) . . . . ?
C17 C48 C64 C46 -92.7(7) . . . . ?
C18 C32 C47 C53 -1.7(10) . . . . ?
C18 C32 C47 C99 177.5(7) . . . . ?
C18 C49 C55 O11 176.0(5) . . . . ?
C18 C49 C55 C53 -5.0(10) . . . . ?
C18 C49 C56 C51 95.3(8) . . . . ?
C19 P4 O4 C32 -155.9(5) . . . . ?
C19 P4 O8 C63 158.4(5) . . . . ?
C19 C84 C93 C109 0.0 . . . . ?
C84 C19 C86 C100 0.0 . . . . ?
C84 C93 C109 C100 0.0 . . . . ?
C93 C109 C100 C86 0.0 . . . . ?
C109 C100 C86 C19 0.0 . . . . ?
C86 C19 C84 C93 0.0 . . . . ?
C20 C27 C37 C44 -2.1(11) . . . . ?
C20 C27 C37 C82 176.4(7) . . . . ?
C20 C33 C51 C44 -0.3(10) . . . . ?
C20 C33 C51 C56 -177.2(6) . . . . ?
C20 C33 C62 C50 -88.7(8) . . . . ?
O21 P2 O10 C34 -34.1(6) . . . . ?
O21 P2 O16 C35 37.2(6) . . . . ?
O21 P2 C104 C105 40.9(4) . . . . ?
O21 P2 C104 C76 -139.5(4) . . . . ?
C22 C15 C61 C68 -1.3(10) . . . . ?
C22 C15 C61 C79 179.5(6) . . . . ?
C22 C46 C64 C48 94.6(8) . . . . ?
O23 P1 O3 C29 -34.8(6) . . . . ?
O23 P1 O13 C20 34.9(7) . . . . ?
O23 P1 C52 C106 43.9(4) . . . . ?
O23 P1 C52 C85 -132.3(4) . . . . ?
C24 C17 C39 O9 1.5(9) . . . . ?
C24 C17 C39 C41 -179.4(6) . . . . ?
C24 C17 C48 C34 175.3(6) . . . . ?
C24 C17 C48 C64 -2.8(9) . . . . ?
C24 C42 C43 C31 -173.4(6) . . . . ?
C24 C42 C43 C59 -1.7(9) . . . . ?
C24 C42 C58 O7 -1.8(9) . . . . ?
C24 C42 C58 C67 172.2(6) . . . . ?
O25 P6 O11 C55 35.1(7) . . . . ?
O25 P6 O12 C44 -35.6(7) . . . . ?
O25 P6 C57 C114 141.7(4) . . . . ?
O25 P6 C57 C110 -41.8(5) . . . . ?
C26 P5 O7 C58 -158.9(5) . . . . ?
C26 P5 O9 C39 155.3(5) . . . . ?
C26 C81 C89 C119 0.0 . . . . ?
C81 C26 C87 C90 0.0 . . . . ?
C81 C89 C119 C90 0.0 . . . . ?
C89 C119 C90 C87 0.0 . . . . ?
C119 C90 C87 C26 0.0 . . . . ?
C87 C26 C81 C89 0.0 . . . . ?
C27 C20 C33 C51 -1.6(11) . . . . ?
C27 C20 C33 C62 -177.4(7) . . . . ?
C27 C37 C44 O12 176.1(7) . . . . ?
C27 C37 C44 C51 0.4(13) . . . . ?
O28 P4 O4 C32 -28.8(6) . . . . ?
O28 P4 O8 C63 30.8(6) . . . . ?
O28 P4 C19 C84 38.5(5) . . . . ?
O28 P4 C19 C86 -134.8(4) . . . . ?
C29 C50 C62 C33 89.7(7) . . . . ?
C31 C43 C59 C22 -93.7(8) . . . . ?
C32 C18 C45 C38 88.0(8) . . . . ?
C32 C18 C49 C55 3.0(9) . . . . ?
C32 C18 C49 C56 178.6(6) . . . . ?
C32 C47 C53 C55 -0.1(10) . . . . ?
C32 C47 C53 C77 179.1(7) . . . . ?
C33 C20 C27 C37 2.8(11) . . . . ?
C33 C20 C27 C71 -178.6(7) . . . . ?
C33 C51 C56 C49 -94.6(8) . . . . ?
C34 C48 C64 C46 89.2(7) . . . . ?
C35 C46 C64 C48 -90.2(7) . . . . ?
O36 P5 O7 C58 -29.9(6) . . . . ?
O36 P5 O9 C39 29.0(6) . . . . ?
O36 P5 C26 C81 -35.8(4) . . . . ?
O36 P5 C26 C87 137.5(3) . . . . ?
C37 C44 C51 C33 0.8(12) . . . . ?
C37 C44 C51 C56 177.7(8) . . . . ?
C38 C50 C62 C33 -93.6(8) . . . . ?
C39 C17 C24 C42 -88.8(7) . . . . ?
C39 C17 C48 C34 1.3(9) . . . . ?
C39 C17 C48 C64 -176.8(5) . . . . ?
C39 C41 C54 C34 -3.4(10) . . . . ?
C39 C41 C54 C83 179.4(7) . . . . ?
O40 P3 O5 C31 32.5(6) . . . . ?
O40 P3 O14 C15 -32.6(6) . . . . ?
O40 P3 C65 C95 -47.4(4) . . . . ?
O40 P3 C65 C122 131.1(4) . . . . ?
C42 C43 C59 C22 94.9(7) . . . . ?
C42 C58 C67 C66 -174.5(7) . . . . ?
C42 C58 C67 C78 3.6(11) . . . . ?
C43 C31 C78 C67 1.3(11) . . . . ?
C43 C31 C78 C94 177.9(7) . . . . ?
C43 C42 C58 O7 -177.5(5) . . . . ?
C43 C42 C58 C67 -3.5(10) . . . . ?
C44 C51 C56 C49 88.7(9) . . . . ?
C45 C18 C32 O4 4.3(9) . . . . ?
C45 C18 C32 C47 177.1(6) . . . . ?
C45 C18 C49 C55 -173.8(6) . . . . ?
C45 C18 C49 C56 1.8(10) . . . . ?
C45 C38 C50 C29 174.4(6) . . . . ?
C45 C38 C50 C62 -2.3(10) . . . . ?
C45 C38 C63 C6 -170.8(6) . . . . ?
C45 C38 C63 O8 4.8(10) . . . . ?
C46 C22 C59 C43 -96.6(7) . . . . ?
C46 C35 C68 C61 0.5(10) . . . . ?
C46 C35 C68 C80 177.9(6) . . . . ?
C47 C53 C55 O11 -177.5(6) . . . . ?
C47 C53 C55 C49 3.6(11) . . . . ?
C48 C17 C24 C42 97.5(8) . . . . ?
C48 C17 C39 O9 175.7(5) . . . . ?
C48 C17 C39 C41 -5.1(9) . . . . ?
C48 C34 C54 C41 -0.1(11) . . . . ?
C48 C34 C54 C83 177.1(7) . . . . ?
C49 C18 C32 O4 -172.6(5) . . . . ?
C49 C18 C32 C47 0.1(10) . . . . ?
C49 C18 C45 C38 -95.2(8) . . . . ?
C50 C29 C73 C6 3.0(11) . . . . ?
C50 C29 C73 C30 -176.5(7) . . . . ?
C50 C38 C45 C18 93.5(8) . . . . ?
C50 C38 C63 C6 1.2(11) . . . . ?
C50 C38 C63 O8 176.8(6) . . . . ?
C51 C33 C62 C50 95.8(7) . . . . ?
C52 P1 O3 C29 -162.1(5) . . . . ?
C52 P1 O13 C20 161.7(6) . . . . ?
C52 C106 C96 C111 0.0 . . . . ?
C106 C52 C85 C112 0.0 . . . . ?
C106 C96 C111 C112 0.0 . . . . ?
C96 C111 C112 C85 0.0 . . . . ?
C111 C112 C85 C52 0.0 . . . . ?
C85 C52 C106 C96 0.0 . . . . ?
C54 C34 C48 C17 1.1(10) . . . . ?
C54 C34 C48 C64 179.2(6) . . . . ?
C55 C49 C56 C51 -89.3(7) . . . . ?
C56 C49 C55 O11 0.2(9) . . . . ?
C56 C49 C55 C53 179.1(7) . . . . ?
C57 P6 O11 C55 161.1(6) . . . . ?
C57 P6 O12 C44 -162.9(6) . . . . ?
C57 C114 C74 C118 0.0 . . . . ?
C114 C57 C110 C69 0.0 . . . . ?
C114 C74 C118 C69 0.0 . . . . ?
C74 C118 C69 C110 0.0 . . . . ?
C118 C69 C110 C57 0.0 . . . . ?
C110 C57 C114 C74 0.0 . . . . ?
C58 C42 C43 C31 2.1(9) . . . . ?
C58 C42 C43 C59 173.8(5) . . . . ?
C58 C67 C78 C31 -2.3(10) . . . . ?
C58 C67 C78 C94 -178.9(7) . . . . ?
C59 C22 C46 C35 -175.4(5) . . . . ?
C59 C22 C46 C64 -0.2(10) . . . . ?
C61 C15 C22 C46 0.9(9) . . . . ?
C61 C15 C22 C59 176.7(6) . . . . ?
C62 C33 C51 C44 175.5(6) . . . . ?
C62 C33 C51 C56 -1.5(10) . . . . ?
C63 C6 C73 C29 1.1(11) . . . . ?
C63 C6 C73 C30 -179.5(7) . . . . ?
C63 C38 C45 C18 -94.8(8) . . . . ?
C63 C38 C50 C29 2.7(10) . . . . ?
C63 C38 C50 C62 -174.0(6) . . . . ?
C65 P3 O5 C31 161.6(5) . . . . ?
C65 P3 O14 C15 -161.0(5) . . . . ?
C65 C95 C116 C60 0.0 . . . . ?
C95 C65 C122 C103 0.0 . . . . ?
C95 C116 C60 C103 0.0 . . . . ?
C116 C60 C103 C122 0.0 . . . . ?
C60 C103 C122 C65 0.0 . . . . ?
C122 C65 C95 C116 0.0 . . . . ?
C66 C67 C78 C31 175.7(7) . . . . ?
C66 C67 C78 C94 -0.9(12) . . . . ?
C68 C35 C46 C22 -1.0(9) . . . . ?
C68 C35 C46 C64 -176.4(6) . . . . ?
C70 C123 C105 C104 0.0 . . . . ?
C123 C70 C115 C76 0.0 . . . . ?
C123 C105 C104 P2 179.6(4) . . . . ?
C123 C105 C104 C76 0.0 . . . . ?
C105 C104 C76 C115 0.0 . . . . ?
C104 P2 O10 C34 -161.7(5) . . . . ?
C104 P2 O16 C35 163.2(5) . . . . ?
C104 C76 C115 C70 0.0 . . . . ?
C115 C70 C123 C105 0.0 . . . . ?
C71 C27 C37 C44 179.3(7) . . . . ?
C71 C27 C37 C82 -2.3(12) . . . . ?
C72 C6 C63 O8 0.9(10) . . . . ?
C72 C6 C63 C38 176.6(7) . . . . ?
C72 C6 C73 C29 -178.7(6) . . . . ?
C72 C6 C73 C30 0.7(12) . . . . ?
C73 C6 C63 O8 -178.8(6) . . . . ?
C73 C6 C63 C38 -3.2(11) . . . . ?
C73 C29 C50 C38 -4.9(10) . . . . ?
C73 C29 C50 C62 172.1(6) . . . . ?
C77 C53 C55 O11 3.3(10) . . . . ?
C77 C53 C55 C49 -175.6(7) . . . . ?
C78 C31 C43 C42 -1.2(11) . . . . ?
C78 C31 C43 C59 -173.1(7) . . . . ?
C79 C61 C68 C35 179.7(6) . . . . ?
C79 C61 C68 C80 2.4(11) . . . . ?
C82 C37 C44 O12 -2.3(12) . . . . ?
C82 C37 C44 C51 -177.9(8) . . . . ?
C97 C41 C54 C34 175.7(7) . . . . ?
C97 C41 C54 C83 -1.4(11) . . . . ?
C99 C47 C53 C55 -179.3(7) . . . . ?
C99 C47 C53 C77 -0.1(11) . . . . ?
Cl1 C10 C13 O1 80.7(10) . . . . ?
Cl1 C10 C13 C11 151.2(8) . . . . ?
Cl2 C12 C1 O2 77.8(9) . . . . ?
Cl2 C12 C1 C8 143.0(8) . . . . ?
O1 C11 C13 C10 -104.0(11) . . . . ?
O2 C8 C1 C12 -99.2(10) . . . . ?
C8 O2 C1 C12 113.8(9) . . . . ?
C11 O1 C13 C10 115.0(10) . . . . ?
O6 C5 C3 C2 -93.3(11) . . . . ?
O6 C3 C2 Cl3 86.4(12) . . . . ?
C5 O6 C3 C2 108.0(10) . . . . ?
C5 C3 C2 Cl3 147.8(10) . . . . ?
Cl4 C4 C14 O15 79.1(16) . . . . ?
Cl4 C4 C14 C9 139.0(15) . . . . ?
O15 C9 C14 C4 -106.1(12) . . . . ?
C9 O15 C14 C4 93.7(18) . . . . ?
Cl5 C4 C14 O15 -104.5(19) . . . . ?
Cl5 C4 C14 C9 -45(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7986(12)
2 0.2014(12)

####################################################################### 
# 
# 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 2251936'
loop_
_audit_author_name
_audit_author_address
'Jianmin Jiao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C5 H12 O)'
_chemical_formula_sum            'C55 H63 O11 P3'
_chemical_formula_weight         992.96
_chemical_absolute_configuration ad
_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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   22.5745(4)
_cell_length_b                   10.2015(2)
_cell_length_c                   24.3748(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.6350(10)
_cell_angle_gamma                90
_cell_volume                     5017.67(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    198.0
_cell_measurement_theta_max      68.104
_cell_measurement_theta_min      3.917
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8211.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            208069
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.277
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      198.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                17034
_reflns_number_total             17954
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 7520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         17954
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.056
_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)+(0.0657P)²+1.9703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 H02K-H02Q
 2.2 with sigma of 0.02
 C16-C17
 1.54 with sigma of 0.02
 C9-C24A \\sim C9-C24B
 with sigma of 0.02
 C24A-C20A \\sim C24B-C20B
 with sigma of 0.02
 C21-C20A \\sim C21-C20B
 with sigma of 0.02
3. Others
 Sof(H9B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C24B)=Sof(H24A)=Sof(H24B)=1-FVAR(1)
 Sof(H9A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9B), C9(H9A), C3(H3A), C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00X(H00F,H00G), C013(H01F,H01G), C01R(H01A,H01B), C02H(H02Y,
 H), C02J(H02H,H02J), C11(H11A,H11B), C14(H14A,H14B), C20B(H20A,H20B),
 C24B(H24A,H24B), C1(H1B,H1C), C5(H5A,H5B), C16(H16A,H16B), C17(H17A,H17B),
 C24A(H24C,H24D), C20A(H20C,H20D)
4.c Me refined with riding coordinates:
 C21(H21D,H21E,H21F), C21(H21A,H21B,H21C)
4.d Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C012(H012), C017(H017), C019(H019), C01A(H01H), C01C(H01I),
 C01F(H01J), C01N(H01N), C01O(H01O), C01T(H01T), C023(H023), C027(H027),
 C028(H028), C02C(H02G), C02E(H02W), C02F(H02X), C02I(H02I), C02K(H02Z),
 C02L(H02L), C02M(H02), C02R(H02R), C02S(H02S), C02X(H3), C030(H030),
 C032(H032), C036(H036), C038(H038), C03A(H03E), C03B(H03B), C03E(H03F)
4.e Idealised Me refined as rotating group:
 C00Y(H00C,H00D,H00E), C01V(H01C,H01D,H01E), C022(H02T,H02U,H02V), C025(H02A,
 H02B,H02C), C02B(H02D,H02E,H02F), C02T(H1,HA,HB), C02U(H2,HC,HD), C02V(H02K,
 H02M,H02N), C02W(H02O,H02P,H02Q), C02Y(H4,HE,HF), C02Z(H5,HG,HH), C031(H03A,
 H03C,H03D), C2(H2B,H2C,H2D), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C8(H8A,H8B,
 H8C), C10(H10A,H10B,H10C), C4(H4B,H4C,H4D), C18(H18A,H18B,H18C)
4.f Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2A), O4(H4A), O3(H3B)
;
_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
P01 P 0.98944(4) 1.90110(10) -0.05651(4) 0.0330(2) Uani 1 1 d . . . . .
P02 P 0.29973(4) 0.99896(9) -0.12472(4) 0.0297(2) Uani 1 1 d . . . . .
P03 P 0.64270(4) 1.86377(10) -0.09939(4) 0.0321(2) Uani 1 1 d . . . . .
P04 P 0.69947(4) 2.00670(10) -0.37510(4) 0.0306(2) Uani 1 1 d . . . . .
P05 P 0.36323(5) 1.15465(10) -0.39528(4) 0.0344(2) Uani 1 1 d . . . . .
P06 P 0.01454(4) 1.11864(12) -0.44056(4) 0.0390(2) Uani 1 1 d . . . . .
O007 O 0.23141(11) 0.9249(3) -0.16154(10) 0.0320(6) Uani 1 1 d . . . . .
O008 O 0.29560(13) 1.1422(3) -0.12998(12) 0.0398(6) Uani 1 1 d . . . . .
O009 O 0.70344(11) 1.9417(3) -0.04906(11) 0.0336(6) Uani 1 1 d . . . . .
O00A O 0.39659(11) 1.0443(3) -0.34457(11) 0.0338(6) Uani 1 1 d . . . . .
O00B O 0.95916(11) 1.9750(3) -0.01730(11) 0.0376(6) Uani 1 1 d . . . . .
O00C O 0.65223(11) 2.0765(3) -0.35180(10) 0.0327(6) Uani 1 1 d . . . . .
O00D O 0.34838(11) 0.9329(3) -0.14761(10) 0.0318(6) Uani 1 1 d . . . . .
O00E O 0.04058(15) 1.2481(3) -0.41699(15) 0.0527(8) Uani 1 1 d . . . . .
O00F O 0.02490(11) 1.0127(3) -0.38896(11) 0.0352(6) Uani 1 1 d . . . . .
O00G O 0.97736(11) 2.0010(3) -0.11062(10) 0.0329(6) Uani 1 1 d . . . . .
O00H O 0.35010(15) 1.2764(3) -0.37149(14) 0.0484(7) Uani 1 1 d . . . . .
O00I O 0.30120(12) 1.0824(3) -0.44645(11) 0.0396(7) Uani 1 1 d . . . . .
O00J O 0.04494(12) 1.0510(3) -0.48071(11) 0.0433(7) Uani 1 1 d . . . . .
O00K O 0.60757(11) 1.9690(3) -0.15271(10) 0.0326(6) Uani 1 1 d . . . . .
C00L C 0.19058(15) 0.9141(4) -0.27126(15) 0.0272(7) Uani 1 1 d . . . . .
C00M C 0.74914(17) 2.1720(4) -0.23901(16) 0.0300(8) Uani 1 1 d . . . . .
H00A H 0.7609 2.2363 -0.2053 0.036 Uiso 1 1 calc R U . . .
H00B H 0.7343 2.2218 -0.2778 0.036 Uiso 1 1 calc R U . . .
C00N C 0.08269(15) 1.0051(4) -0.33203(16) 0.0318(8) Uani 1 1 d . . . . .
C00O C 0.37772(16) 1.0279(4) -0.29651(16) 0.0303(8) Uani 1 1 d . . . . .
O00P O 0.65905(15) 1.7417(3) -0.12004(14) 0.0472(7) Uani 1 1 d . . . . .
O00Q O 0.76882(12) 2.0752(3) -0.33853(11) 0.0350(6) Uani 1 1 d . . . . .
C00R C 0.64669(16) 2.0368(4) -0.29891(15) 0.0290(7) Uani 1 1 d . . . . .
C00S C 0.68044(15) 2.0609(4) -0.19138(14) 0.0261(7) Uani 1 1 d . . . . .
C00T C 0.40857(15) 1.0553(4) -0.18973(15) 0.0300(8) Uani 1 1 d . . . . .
O00U O 0.70019(14) 1.8643(3) -0.37113(12) 0.0420(7) Uani 1 1 d . . . . .
C00V C 0.47721(19) 1.2294(5) -0.4002(2) 0.0468(10) Uani 1 1 d . . . . .
H00V H 0.4901 1.2621 -0.3600 0.056 Uiso 1 1 calc R U . . .
C00W C 0.58345(17) 1.9266(4) -0.25669(17) 0.0325(8) Uani 1 1 d . . . . .
C00X C 0.27963(16) 0.8997(4) -0.37123(15) 0.0293(7) Uani 1 1 d . . . . .
H00F H 0.2595 0.8164 -0.3671 0.035 Uiso 1 1 calc R U . . .
H00G H 0.3086 0.8792 -0.3909 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.54884(17) 1.9001(5) -0.37040(16) 0.0402(9) Uani 1 1 d . . . . .
H00C H 0.5628 1.8105 -0.3734 0.060 Uiso 1 1 calc R U . . .
H00D H 0.5515 1.9546 -0.4023 0.060 Uiso 1 1 calc R U . . .
H00E H 0.5031 1.8990 -0.3759 0.060 Uiso 1 1 calc R U . . .
C010 C 0.18379(16) 0.9609(4) -0.22071(15) 0.0301(8) Uani 1 1 d . . . . .
C011 C 0.69178(17) 2.0884(4) -0.24234(16) 0.0285(8) Uani 1 1 d . . . . .
C012 C 0.3550(2) 0.7545(4) 0.02055(19) 0.0400(9) Uani 1 1 d . . . . .
H012 H 0.3548 0.6631 0.0278 0.048 Uiso 1 1 calc R U . . .
C013 C 0.13576(16) 0.8843(4) -0.38863(15) 0.0313(8) Uani 1 1 d . . . . .
H01F H 0.0900 0.8565 -0.4164 0.038 Uiso 1 1 calc R U . . .
H01G H 0.1644 0.8057 -0.3789 0.038 Uiso 1 1 calc R U . . .
C014 C 0.32980(16) 0.9342(4) -0.04913(16) 0.0292(8) Uani 1 1 d . . . . .
C015 C 0.86460(16) 2.0752(4) -0.17031(15) 0.0279(7) Uani 1 1 d . . . . .
C016 C 0.22444(16) 0.9902(4) -0.41361(15) 0.0301(8) Uani 1 1 d . . . . .
C017 C 0.6764(2) 2.2085(4) -0.45786(18) 0.0363(9) Uani 1 1 d . . . . .
H017 H 0.6976 2.2643 -0.4232 0.044 Uiso 1 1 calc R U . . .
C018 C 0.92242(17) 1.9432(4) -0.21708(16) 0.0330(8) Uani 1 1 d . . . . .
C019 C 1.1013(2) 2.0147(6) 0.0363(2) 0.0516(12) Uani 1 1 d . . . . .
H019 H 1.0722 2.0687 0.0448 0.062 Uiso 1 1 calc R U . . .
C01A C 0.4990(3) 1.2025(6) -0.4867(2) 0.0627(15) Uani 1 1 d . . . . .
H01H H 0.5269 1.2163 -0.5059 0.075 Uiso 1 1 calc R U . . .
C01B C 0.11253(18) 1.0663(5) -0.46645(17) 0.0396(10) Uani 1 1 d . . . . .
C01C C 0.3974(2) 1.1212(5) -0.4907(2) 0.0460(10) Uani 1 1 d . . . . .
H01I H 0.3558 1.0790 -0.5126 0.055 Uiso 1 1 calc R U . . .
C01D C 0.81311(19) 1.8589(5) -0.00455(17) 0.0413(9) Uani 1 1 d . . . . .
O01E O 0.96414(14) 1.7697(3) -0.07744(14) 0.0463(7) Uani 1 1 d . . . . .
C01F C 0.38106(19) 0.8387(5) 0.06919(18) 0.0390(9) Uani 1 1 d . . . . .
H01J H 0.3983 0.8055 0.1099 0.047 Uiso 1 1 calc R U . . .
C01G C 0.30997(16) 0.9247(4) -0.25669(15) 0.0257(7) Uani 1 1 d . . . . .
C01H C 0.84505(17) 2.0385(4) -0.07623(15) 0.0286(7) Uani 1 1 d . . . . .
C01I C 0.15855(17) 0.9828(4) -0.42255(16) 0.0327(8) Uani 1 1 d . . . . .
C01J C -0.07218(18) 1.1044(5) -0.48929(18) 0.0431(10) Uani 1 1 d . . . . .
C01K C 0.86929(17) 1.9642(4) -0.27466(16) 0.0335(8) Uani 1 1 d . . . . .
C01L C 0.77961(16) 2.0298(4) -0.08421(15) 0.0286(7) Uani 1 1 d . . . . .
C01M C 0.13717(15) 0.9358(4) -0.32973(15) 0.0280(7) Uani 1 1 d . . . . .
C01N C 0.35636(19) 1.0202(4) -0.00010(17) 0.0388(9) Uani 1 1 d . . . . .
H01N H 0.3567 1.1117 -0.0072 0.047 Uiso 1 1 calc R U . . .
C01O C 0.6154(2) 2.0466(5) -0.55894(19) 0.0457(10) Uani 1 1 d . . . . .
H01O H 0.5951 1.9908 -0.5936 0.055 Uiso 1 1 calc R U . . .
C01P C 0.76680(17) 1.9416(4) -0.04748(16) 0.0334(8) Uani 1 1 d . . . . .
C01Q C 0.58879(17) 1.8533(4) -0.06391(17) 0.0331(8) Uani 1 1 d . . . . .
C01R C 0.72393(16) 2.1180(4) -0.12789(14) 0.0281(7) Uani 1 1 d . . . . .
H01A H 0.7438 2.2006 -0.1332 0.034 Uiso 1 1 calc R U . . .
H01B H 0.6952 2.1405 -0.1083 0.034 Uiso 1 1 calc R U . . .
C01S C 0.67056(17) 2.0752(4) -0.44991(16) 0.0298(8) Uani 1 1 d . . . . .
C01T C 1.2120(2) 1.9525(7) 0.0566(2) 0.0619(15) Uani 1 1 d . . . . .
H01T H 1.2585 1.9644 0.0790 0.074 Uiso 1 1 calc R U . . .
C01U C 0.42079(16) 1.0824(4) -0.24016(17) 0.0299(8) Uani 1 1 d . . . . .
C01V C 0.8683(2) 1.9064(6) -0.33217(18) 0.0503(11) Uani 1 1 d . . . . .
H01C H 0.8588 1.8123 -0.3339 0.075 Uiso 1 1 calc R U . . .
H01D H 0.9115 1.9197 -0.3317 0.075 Uiso 1 1 calc R U . . .
H01E H 0.8339 1.9497 -0.3683 0.075 Uiso 1 1 calc R U . . .
C01W C 0.4167(2) 1.1649(5) -0.43145(18) 0.0394(9) Uani 1 1 d . . . . .
C01X C 0.23775(17) 1.0833(5) -0.44822(16) 0.0374(9) Uani 1 1 d . . . . .
C01Z C 0.13032(18) 1.0337(4) -0.22398(17) 0.0361(9) Uani 1 1 d . . . . .
C020 C 0.1270(2) 1.1600(5) -0.49975(18) 0.0468(11) Uani 1 1 d . . . . .
C021 C 0.32235(16) 0.9536(4) -0.30758(16) 0.0282(7) Uani 1 1 d . . . . .
C022 C 0.47714(18) 1.1682(5) -0.23418(18) 0.0397(9) Uani 1 1 d . . . . .
H02T H 0.4644 1.2604 -0.2354 0.060 Uiso 1 1 calc R U . . .
H02U H 0.4880 1.1504 -0.2682 0.060 Uiso 1 1 calc R U . . .
H02V H 0.5159 1.1499 -0.1951 0.060 Uiso 1 1 calc R U . . .
C023 C 1.1873(2) 1.8587(6) 0.0124(2) 0.0569(14) Uani 1 1 d . . . . .
H023 H 1.2168 1.8056 0.0041 0.068 Uiso 1 1 calc R U . . .
C024 C 0.59375(16) 1.9558(4) -0.30801(16) 0.0315(8) Uani 1 1 d . . . . .
C025 C 0.98068(19) 1.8591(6) -0.20775(18) 0.0479(11) Uani 1 1 d . . . . .
H02A H 1.0040 1.8327 -0.1646 0.072 Uiso 1 1 calc R U . . .
H02B H 1.0108 1.9088 -0.2189 0.072 Uiso 1 1 calc R U . . .
H02C H 0.9652 1.7809 -0.2337 0.072 Uiso 1 1 calc R U . . .
C026 C 0.35475(16) 0.9745(4) -0.19983(15) 0.0281(7) Uani 1 1 d . . . . .
C027 C 0.48653(19) 1.7740(6) -0.0677(2) 0.0530(12) Uani 1 1 d . . . . .
H027 H 0.4451 1.7308 -0.0892 0.064 Uiso 1 1 calc R U . . .
C028 C 0.64018(19) 1.9943(5) -0.50029(16) 0.0381(9) Uani 1 1 d . . . . .
H028 H 0.6362 1.9031 -0.4948 0.046 Uiso 1 1 calc R U . . .
C029 C 0.81123(16) 2.0932(4) -0.22839(15) 0.0276(7) Uani 1 1 d . . . . .
C02A C 0.07812(17) 1.0583(4) -0.28242(18) 0.0350(8) Uani 1 1 d . . . . .
C02B C 0.52831(18) 1.8361(5) -0.26074(18) 0.0430(10) Uani 1 1 d . . . . .
H02D H 0.5030 1.8060 -0.3032 0.065 Uiso 1 1 calc R U . . .
H02E H 0.4989 1.8835 -0.2479 0.065 Uiso 1 1 calc R U . . .
H02F H 0.5475 1.7604 -0.2338 0.065 Uiso 1 1 calc R U . . .
C02C C 1.1195(2) 1.8395(5) -0.02054(19) 0.0458(10) Uani 1 1 d . . . . .
H02G H 1.1028 1.7725 -0.0507 0.055 Uiso 1 1 calc R U . . .
C02D C 0.81704(16) 2.0404(4) -0.27843(15) 0.0315(8) Uani 1 1 d . . . . .
C02E C 0.32872(19) 0.8003(4) -0.03932(18) 0.0343(8) Uani 1 1 d . . . . .
H02W H 0.3104 0.7413 -0.0730 0.041 Uiso 1 1 calc R U . . .
C02F C -0.1149(2) 1.1784(6) -0.4754(2) 0.0538(12) Uani 1 1 d . . . . .
H02X H -0.0977 1.2396 -0.4426 0.065 Uiso 1 1 calc R U . . .
C02G C 0.91917(16) 2.0049(4) -0.16671(15) 0.0294(8) Uani 1 1 d . . . . .
C02H C 0.25259(16) 0.8391(4) -0.26131(15) 0.0273(7) Uani 1 1 d . . . . .
H02Y H 0.2413 0.7767 -0.2957 0.033 Uiso 1 1 calc R U . . .
H H 0.2674 0.7872 -0.2231 0.033 Uiso 1 1 calc R U . . .
C02I C 0.6202(2) 2.1773(5) -0.56703(18) 0.0412(10) Uani 1 1 d . . . . .
H02I H 0.6024 2.2125 -0.6074 0.049 Uiso 1 1 calc R U . . .
C02J C 0.86715(16) 2.1329(4) -0.11138(14) 0.0292(7) Uani 1 1 d . . . . .
H02H H 0.9131 2.1611 -0.0844 0.035 Uiso 1 1 calc R U . . .
H02J H 0.8386 2.2117 -0.1220 0.035 Uiso 1 1 calc R U . . .
C02K C -0.1832(2) 1.1635(6) -0.5095(2) 0.0599(14) Uani 1 1 d . . . . .
H02Z H -0.2126 1.2135 -0.4995 0.072 Uiso 1 1 calc R U . . .
C02L C 1.1692(2) 2.0306(7) 0.0689(2) 0.0681(16) Uani 1 1 d . . . . .
H02L H 1.1865 2.0957 0.1000 0.082 Uiso 1 1 calc R U . . .
C02M C 0.4390(2) 1.1392(6) -0.5182(2) 0.0591(13) Uani 1 1 d . . . . .
H02 H 0.4262 1.1079 -0.5587 0.071 Uiso 1 1 calc R U . . .
C02N C 0.89195(17) 1.9582(4) -0.03125(16) 0.0355(9) Uani 1 1 d . . . . .
C02O C 1.07594(17) 1.9193(4) -0.00918(16) 0.0343(8) Uani 1 1 d . . . . .
C02P C 0.87862(18) 1.8683(5) 0.00501(17) 0.0424(10) Uani 1 1 d . . . . .
C02Q C 0.62547(16) 1.9836(4) -0.20123(15) 0.0294(7) Uani 1 1 d . . . . .
C02R C 0.65082(19) 2.2598(4) -0.51692(18) 0.0383(9) Uani 1 1 d . . . . .
H02R H 0.6543 2.3509 -0.5229 0.046 Uiso 1 1 calc R U . . .
C02S C 0.5662(2) 1.8780(6) 0.02312(19) 0.0508(11) Uani 1 1 d . . . . .
H02S H 0.5793 1.9067 0.0640 0.061 Uiso 1 1 calc R U . . .
C02T C 0.45127(17) 1.1108(5) -0.12702(16) 0.0388(9) Uani 1 1 d . . . . .
H1 H 0.4961 1.0743 -0.1113 0.058 Uiso 1 1 calc R U . . .
HA H 0.4323 1.0878 -0.0992 0.058 Uiso 1 1 calc R U . . .
HB H 0.4533 1.2064 -0.1298 0.058 Uiso 1 1 calc R U . . .
C02U C 0.0723(2) 1.2402(7) -0.5477(2) 0.0662(15) Uani 1 1 d . . . . .
H2 H 0.0492 1.1877 -0.5850 0.099 Uiso 1 1 calc R U . . .
HC H 0.0912 1.3184 -0.5571 0.099 Uiso 1 1 calc R U . . .
HD H 0.0408 1.2666 -0.5322 0.099 Uiso 1 1 calc R U . . .
C02V C 0.7920(2) 1.7656(6) 0.0310(2) 0.0637(15) Uani 1 1 d . . . . .
H02K H 0.8310 1.7196 0.0616 0.096 Uiso 1 1 calc DR U . . .
H02M H 0.7607 1.7018 0.0029 0.096 Uiso 1 1 calc R U . . .
H02N H 0.7707 1.8146 0.0519 0.096 Uiso 1 1 calc R U . . .
C02W C 0.9333(2) 1.7900(6) 0.0543(2) 0.0604(14) Uani 1 1 d . . . . .
H02O H 0.9763 1.8207 0.0586 0.091 Uiso 1 1 calc R U . . .
H02P H 0.9278 1.6971 0.0430 0.091 Uiso 1 1 calc R U . . .
H02Q H 0.9312 1.8015 0.0933 0.091 Uiso 1 1 calc DR U . . .
C02X C 0.5183(2) 1.2456(6) -0.4279(2) 0.0604(14) Uani 1 1 d . . . . .
H3 H 0.5602 1.2868 -0.4061 0.072 Uiso 1 1 calc R U . . .
C02Y C 0.01820(19) 1.1402(5) -0.29093(19) 0.0473(11) Uani 1 1 d . . . . .
H4 H 0.0121 1.1357 -0.2536 0.071 Uiso 1 1 calc R U . . .
HE H -0.0214 1.1061 -0.3257 0.071 Uiso 1 1 calc R U . . .
HF H 0.0254 1.2315 -0.2989 0.071 Uiso 1 1 calc R U . . .
C02Z C 0.1300(2) 1.0861(6) -0.16634(19) 0.0540(13) Uani 1 1 d . . . . .
H5 H 0.1639 1.1543 -0.1486 0.081 Uiso 1 1 calc R U . . .
HG H 0.1395 1.0147 -0.1367 0.081 Uiso 1 1 calc R U . . .
HH H 0.0864 1.1234 -0.1762 0.081 Uiso 1 1 calc R U . . .
C030 C 0.60832(19) 1.8964(5) -0.00408(17) 0.0398(9) Uani 1 1 d . . . . .
H030 H 0.6500 1.9380 0.0181 0.048 Uiso 1 1 calc R U . . .
C031 C 0.2159(2) 1.2730(6) -0.5207(2) 0.0677(16) Uani 1 1 d . . . . .
H03A H 0.2573 1.3129 -0.4908 0.102 Uiso 1 1 calc R U . . .
H03C H 0.1818 1.3409 -0.5384 0.102 Uiso 1 1 calc R U . . .
H03D H 0.2231 1.2310 -0.5533 0.102 Uiso 1 1 calc R U . . .
C032 C 0.3825(2) 0.9724(5) 0.05955(18) 0.0424(10) Uani 1 1 d . . . . .
H032 H 0.4011 1.0307 0.0934 0.051 Uiso 1 1 calc R U . . .
C033 C 0.1932(2) 1.1711(5) -0.4888(2) 0.0472(11) Uani 1 1 d . . . . .
C036 C 0.52817(19) 1.7923(5) -0.0958(2) 0.0444(10) Uani 1 1 d . . . . .
H036 H 0.5148 1.7629 -0.1366 0.053 Uiso 1 1 calc R U . . .
C038 C -0.1651(2) 1.0065(8) -0.5716(3) 0.0754(17) Uani 1 1 d . . . . .
H038 H -0.1826 0.9471 -0.6051 0.091 Uiso 1 1 calc R U . . .
C03A C -0.2076(2) 1.0774(6) -0.5568(2) 0.0628(15) Uani 1 1 d . . . . .
H03E H -0.2541 1.0662 -0.5798 0.075 Uiso 1 1 calc R U . . .
C03B C 0.5057(2) 1.8186(6) -0.0091(2) 0.0545(13) Uani 1 1 d . . . . .
H03B H 0.4769 1.8082 0.0095 0.065 Uiso 1 1 calc R U . . .
C03E C -0.0973(2) 1.0203(6) -0.5385(2) 0.0599(14) Uani 1 1 d . . . . .
H03F H -0.0684 0.9721 -0.5496 0.072 Uiso 1 1 calc R U . . .
O1 O 0.3000(2) 1.3709(3) -0.18557(15) 0.0713(10) Uani 1 1 d . . . . .
H1A H 0.2853 1.3087 -0.1726 0.107 Uiso 1 1 calc R U . . .
C2 C 0.2326(4) 1.2748(6) -0.2868(3) 0.085(2) Uani 1 1 d . . . . .
H2B H 0.2255 1.1949 -0.2682 0.127 Uiso 1 1 calc R U . . .
H2C H 0.2342 1.2525 -0.3252 0.127 Uiso 1 1 calc R U . . .
H2D H 0.1961 1.3361 -0.2953 0.127 Uiso 1 1 calc R U . . .
C6 C 0.2964(3) 1.3368(4) -0.2437(2) 0.0566(11) Uani 1 1 d . . . . .
H6 H 0.3327 1.2727 -0.2363 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4043(5) 1.6018(10) -0.2595(4) 0.127(3) Uani 1 1 d . . . . .
H7A H 0.4031 1.5563 -0.2954 0.191 Uiso 1 1 calc R U . . .
H7B H 0.4502 1.6240 -0.2312 0.191 Uiso 1 1 calc R U . . .
H7C H 0.3779 1.6823 -0.2727 0.191 Uiso 1 1 calc R U . . .
C11 C 0.3109(2) 1.4600(5) -0.2699(2) 0.0543(11) Uani 1 1 d . . . . .
H11A H 0.3094 1.4393 -0.3103 0.065 Uiso 1 1 calc R U . . .
H11B H 0.2760 1.5257 -0.2768 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3774(3) 1.5182(9) -0.2289(3) 0.097(2) Uani 1 1 d . . . . .
H14A H 0.3733 1.5693 -0.1963 0.116 Uiso 1 1 calc R U . . .
H14B H 0.4091 1.4460 -0.2089 0.116 Uiso 1 1 calc R U . . .
O2 O -0.2562(4) 1.6348(5) -0.3051(2) 0.140(3) Uani 1 1 d . . . . .
H2A H -0.2892 1.6750 -0.3313 0.211 Uiso 1 1 calc R U . . .
C9 C -0.2611(3) 1.6268(6) -0.2499(3) 0.0813(16) Uani 1 1 d D . . . .
H9B H -0.2283 1.5586 -0.2247 0.098 Uiso 0.486(16) 1 calc R U P A 2
H9A H -0.2294 1.5571 -0.2246 0.098 Uiso 0.514(16) 1 calc R U P A 1
C12 C -0.2400(4) 1.7484(7) -0.2149(3) 0.0823(19) Uani 1 1 d . . . . .
H12A H -0.2661 1.8215 -0.2403 0.123 Uiso 1 1 calc R U . . .
H12B H -0.1929 1.7635 -0.2031 0.123 Uiso 1 1 calc R U . . .
H12C H -0.2467 1.7418 -0.1780 0.123 Uiso 1 1 calc R U . . .
C20B C -0.3639(12) 1.480(2) -0.2695(14) 0.159(11) Uani 0.486(16) 1 d D . P A 2
H20A H -0.3873 1.4492 -0.3125 0.190 Uiso 0.486(16) 1 calc R U P A 2
H20B H -0.3298 1.4118 -0.2491 0.190 Uiso 0.486(16) 1 calc R U P A 2
C21 C -0.4088(4) 1.4328(10) -0.2511(4) 0.139(4) Uani 1 1 d D . . . .
H21D H -0.4170 1.3397 -0.2618 0.209 Uiso 0.486(16) 1 calc R U P A 2
H21E H -0.3912 1.4432 -0.2066 0.209 Uiso 0.486(16) 1 calc R U P A 2
H21F H -0.4504 1.4817 -0.2718 0.209 Uiso 0.486(16) 1 calc R U P A 2
H21A H -0.4039 1.3553 -0.2257 0.209 Uiso 0.514(16) 1 calc R U P A 1
H21B H -0.4423 1.4913 -0.2493 0.209 Uiso 0.514(16) 1 calc R U P A 1
H21C H -0.4226 1.4057 -0.2937 0.209 Uiso 0.514(16) 1 calc R U P A 1
C24B C -0.3267(5) 1.5601(11) -0.2779(5) 0.064(3) Uani 0.486(16) 1 d D . P A 2
H24A H -0.3566 1.6369 -0.2930 0.077 Uiso 0.486(16) 1 calc R U P A 2
H24B H -0.3264 1.5228 -0.3152 0.077 Uiso 0.486(16) 1 calc R U P A 2
O4 O -0.2269(2) 1.3975(5) -0.3387(2) 0.0944(13) Uani 1 1 d . . . . .
H4A H -0.2514 1.4521 -0.3648 0.142 Uiso 1 1 calc R U . . .
C3 C -0.1641(4) 1.3948(8) -0.3386(3) 0.0938(19) Uani 1 1 d . . . . .
H3A H -0.1513 1.3006 -0.3375 0.113 Uiso 1 1 calc R U . . .
C8 C -0.1637(6) 1.4527(12) -0.3927(4) 0.164(5) Uani 1 1 d . . . . .
H8A H -0.1847 1.3924 -0.4274 0.246 Uiso 1 1 calc R U . . .
H8B H -0.1179 1.4693 -0.3850 0.246 Uiso 1 1 calc R U . . .
H8C H -0.1883 1.5355 -0.4022 0.246 Uiso 1 1 calc R U . . .
C1 C -0.1004(4) 1.4031(8) -0.2195(4) 0.125(3) Uani 1 1 d . . . . .
H1B H -0.1439 1.3909 -0.2194 0.150 Uiso 1 1 calc R U . . .
H1C H -0.0783 1.3168 -0.2132 0.150 Uiso 1 1 calc R U . . .
C10 C -0.0603(5) 1.4924(13) -0.1722(4) 0.160(4) Uani 1 1 d . . . . .
H10A H -0.0772 1.5817 -0.1839 0.240 Uiso 1 1 calc R U . . .
H10B H -0.0145 1.4880 -0.1664 0.240 Uiso 1 1 calc R U . . .
H10C H -0.0616 1.4687 -0.1338 0.240 Uiso 1 1 calc R U . . .
C5 C -0.1094(4) 1.4626(11) -0.2790(4) 0.128(3) Uani 1 1 d . . . . .
H5A H -0.0665 1.4589 -0.2808 0.154 Uiso 1 1 calc R U . . .
H5B H -0.1212 1.5562 -0.2793 0.154 Uiso 1 1 calc R U . . .
O3 O 0.2552(3) 1.5662(6) -0.1380(3) 0.127(2) Uani 1 1 d . . . . .
H3B H 0.2702 1.5101 -0.1537 0.190 Uiso 1 1 calc R U . . .
C16 C 0.1470(5) 1.5900(9) -0.2212(3) 0.146(4) Uani 1 1 d D . . . .
H16A H 0.1398 1.6850 -0.2184 0.175 Uiso 1 1 calc R U . . .
H16B H 0.1753 1.5815 -0.2424 0.175 Uiso 1 1 calc R U . . .
C15 C 0.1872(3) 1.5412(6) -0.1565(3) 0.0820(17) Uani 1 1 d . . . . .
H15 H 0.1801 1.4449 -0.1548 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1708(4) 1.6108(8) -0.1105(3) 0.099(2) Uani 1 1 d . . . . .
H4B H 0.2015 1.5823 -0.0690 0.148 Uiso 1 1 calc R U . . .
H4C H 0.1253 1.5896 -0.1185 0.148 Uiso 1 1 calc R U . . .
H4D H 0.1750 1.7056 -0.1141 0.148 Uiso 1 1 calc R U . . .
C17 C 0.0868(6) 1.5367(13) -0.2591(5) 0.206(7) Uani 1 1 d D . . . .
H17A H 0.0931 1.4406 -0.2583 0.247 Uiso 1 1 calc R U . . .
H17B H 0.0571 1.5539 -0.2400 0.247 Uiso 1 1 calc R U . . .
C18 C 0.0532(5) 1.5717(19) -0.3189(4) 0.213(8) Uani 1 1 d . . . . .
H18A H 0.0558 1.5008 -0.3449 0.320 Uiso 1 1 calc R U . . .
H18B H 0.0728 1.6515 -0.3262 0.320 Uiso 1 1 calc R U . . .
H18C H 0.0067 1.5881 -0.3289 0.320 Uiso 1 1 calc R U . . .
C24A C -0.3256(7) 1.6051(17) -0.2444(9) 0.104(6) Uani 0.514(16) 1 d D . P A 1
H24C H -0.3262 1.6748 -0.2164 0.124 Uiso 0.514(16) 1 calc R U P A 1
H24D H -0.3617 1.6266 -0.2853 0.124 Uiso 0.514(16) 1 calc R U P A 1
C20A C -0.3444(6) 1.5028(13) -0.2278(6) 0.069(3) Uani 0.514(16) 1 d D . P A 1
H20C H -0.3324 1.5189 -0.1840 0.082 Uiso 0.514(16) 1 calc R U P A 1
H20D H -0.3131 1.4347 -0.2277 0.082 Uiso 0.514(16) 1 calc R U P A 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
P01 O00B 1.592(3) . ?
P01 O00G 1.590(3) . ?
P01 O01E 1.457(3) . ?
P01 C02O 1.777(3) . ?
P02 O007 1.585(2) . ?
P02 O008 1.466(3) . ?
P02 O00D 1.588(3) . ?
P02 C014 1.781(4) . ?
P03 O009 1.584(3) . ?
P03 O00K 1.596(3) . ?
P03 O00P 1.452(3) . ?
P03 C01Q 1.784(3) . ?
P04 O00C 1.585(3) . ?
P04 O00Q 1.576(3) . ?
P04 O00U 1.456(3) . ?
P04 C01S 1.781(4) . ?
P05 O00A 1.590(3) . ?
P05 O00H 1.456(3) . ?
P05 O00I 1.579(3) . ?
P05 C01W 1.789(4) . ?
P06 O00E 1.455(4) . ?
P06 O00F 1.594(3) . ?
P06 O00J 1.583(3) . ?
P06 C01J 1.783(4) . ?
O007 C010 1.407(4) . ?
O009 C01P 1.413(4) . ?
O00A C00O 1.424(4) . ?
O00B C02N 1.409(4) . ?
O00C C00R 1.409(4) . ?
O00D C026 1.409(4) . ?
O00F C00N 1.418(4) . ?
O00G C02G 1.409(4) . ?
O00I C01X 1.414(4) . ?
O00J C01B 1.413(4) . ?
O00K C02Q 1.419(4) . ?
C00L C010 1.392(5) . ?
C00L C01M 1.412(5) . ?
C00L C02H 1.516(5) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C011 1.522(5) . ?
C00M C029 1.534(5) . ?
C00N C01M 1.398(5) . ?
C00N C02A 1.371(5) . ?
C00O C01U 1.394(5) . ?
C00O C021 1.381(5) . ?
O00Q C02D 1.424(4) . ?
C00R C011 1.398(5) . ?
C00R C024 1.387(5) . ?
C00S C011 1.404(5) . ?
C00S C01R 1.528(4) . ?
C00S C02Q 1.397(5) . ?
C00T C01U 1.403(5) . ?
C00T C026 1.395(5) . ?
C00T C02T 1.505(5) . ?
C00V H00V 0.9500 . ?
C00V C01W 1.394(6) . ?
C00V C02X 1.380(6) . ?
C00W C024 1.403(5) . ?
C00W C02B 1.517(5) . ?
C00W C02Q 1.384(5) . ?
C00X H00F 0.9900 . ?
C00X H00G 0.9900 . ?
C00X C016 1.522(5) . ?
C00X C021 1.516(5) . ?
C00Y H00C 0.9800 . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C00Y C024 1.510(5) . ?
C010 C01Z 1.389(5) . ?
C012 H012 0.9500 . ?
C012 C01F 1.365(6) . ?
C012 C02E 1.387(6) . ?
C013 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C013 C01I 1.529(5) . ?
C013 C01M 1.516(5) . ?
C014 C01N 1.384(5) . ?
C014 C02E 1.389(6) . ?
C015 C029 1.400(5) . ?
C015 C02G 1.394(5) . ?
C015 C02J 1.529(5) . ?
C016 C01I 1.405(5) . ?
C016 C01X 1.389(6) . ?
C017 H017 0.9500 . ?
C017 C01S 1.388(6) . ?
C017 C02R 1.391(5) . ?
C018 C01K 1.395(5) . ?
C018 C025 1.500(6) . ?
C018 C02G 1.411(5) . ?
C019 H019 0.9500 . ?
C019 C02L 1.382(6) . ?
C019 C02O 1.391(6) . ?
C01A H01H 0.9500 . ?
C01A C02M 1.381(8) . ?
C01A C02X 1.370(8) . ?
C01B C01I 1.398(6) . ?
C01B C020 1.384(6) . ?
C01C H01I 0.9500 . ?
C01C C01W 1.383(6) . ?
C01C C02M 1.387(6) . ?
C01D C01P 1.385(5) . ?
C01D C02P 1.393(5) . ?
C01D C02V 1.501(6) . ?
C01F H01J 0.9500 . ?
C01F C032 1.386(7) . ?
C01G C021 1.419(5) . ?
C01G C026 1.395(5) . ?
C01G C02H 1.524(5) . ?
C01H C01L 1.404(5) . ?
C01H C02J 1.515(5) . ?
C01H C02N 1.397(5) . ?
C01J C02F 1.380(6) . ?
C01J C03E 1.373(7) . ?
C01K C01V 1.511(5) . ?
C01K C02D 1.381(5) . ?
C01L C01P 1.388(5) . ?
C01L C01R 1.524(5) . ?
C01N H01N 0.9500 . ?
C01N C032 1.390(6) . ?
C01O H01O 0.9500 . ?
C01O C028 1.387(6) . ?
C01O C02I 1.360(7) . ?
C01Q C030 1.392(5) . ?
C01Q C036 1.382(6) . ?
C01R H01A 0.9900 . ?
C01R H01B 0.9900 . ?
C01S C028 1.380(5) . ?
C01T H01T 0.9500 . ?
C01T C023 1.359(8) . ?
C01T C02L 1.385(8) . ?
C01U C022 1.496(5) . ?
C01V H01C 0.9800 . ?
C01V H01D 0.9800 . ?
C01V H01E 0.9800 . ?
C01X C033 1.379(6) . ?
C01Z C02A 1.405(5) . ?
C01Z C02Z 1.506(5) . ?
C020 C02U 1.505(6) . ?
C020 C033 1.402(6) . ?
C022 H02T 0.9800 . ?
C022 H02U 0.9800 . ?
C022 H02V 0.9800 . ?
C023 H023 0.9500 . ?
C023 C02C 1.386(6) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C027 H027 0.9500 . ?
C027 C036 1.401(6) . ?
C027 C03B 1.372(7) . ?
C028 H028 0.9500 . ?
C029 C02D 1.392(5) . ?
C02A C02Y 1.523(5) . ?
C02B H02D 0.9800 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02C H02G 0.9500 . ?
C02C C02O 1.397(6) . ?
C02E H02W 0.9500 . ?
C02F H02X 0.9500 . ?
C02F C02K 1.394(6) . ?
C02H H02Y 0.9900 . ?
C02H H 0.9900 . ?
C02I H02I 0.9500 . ?
C02I C02R 1.386(6) . ?
C02J H02H 0.9900 . ?
C02J H02J 0.9900 . ?
C02K H02Z 0.9500 . ?
C02K C03A 1.355(8) . ?
C02L H02L 0.9500 . ?
C02M H02 0.9500 . ?
C02N C02P 1.397(6) . ?
C02P C02W 1.508(5) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C030 1.395(5) . ?
C02S C03B 1.373(7) . ?
C02T H1 0.9800 . ?
C02T HA 0.9800 . ?
C02T HB 0.9800 . ?
C02U H2 0.9800 . ?
C02U HC 0.9800 . ?
C02U HD 0.9800 . ?
C02V H02K 0.9800 . ?
C02V H02M 0.9800 . ?
C02V H02N 0.9800 . ?
C02W H02O 0.9800 . ?
C02W H02P 0.9800 . ?
C02W H02Q 0.9800 . ?
C02X H3 0.9500 . ?
C02Y H4 0.9800 . ?
C02Y HE 0.9800 . ?
C02Y HF 0.9800 . ?
C02Z H5 0.9800 . ?
C02Z HG 0.9800 . ?
C02Z HH 0.9800 . ?
C030 H030 0.9500 . ?
C031 H03A 0.9800 . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 C033 1.516(7) . ?
C032 H032 0.9500 . ?
C036 H036 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03A 1.372(8) . ?
C038 C03E 1.380(6) . ?
C03A H03E 0.9500 . ?
C03B H03B 0.9500 . ?
C03E H03F 0.9500 . ?
O1 H1A 0.8400 . ?
O1 C6 1.425(5) . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 C6 1.491(8) . ?
C6 H6 1.0000 . ?
C6 C11 1.511(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C14 1.434(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.502(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 H2A 0.8400 . ?
O2 C9 1.402(7) . ?
C9 H9B 1.0000 . ?
C9 H9A 1.0000 . ?
C9 C12 1.458(9) . ?
C9 C24B 1.489(12) . ?
C9 C24A 1.537(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21 1.365(17) . ?
C20B C24B 1.253(18) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20A 1.485(13) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
O4 H4A 0.8400 . ?
O4 C3 1.415(8) . ?
C3 H3A 1.0000 . ?
C3 C8 1.447(10) . ?
C3 C5 1.584(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C10 1.430(12) . ?
C1 C5 1.499(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O3 H3B 0.8400 . ?
O3 C15 1.416(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.509(9) . ?
C16 C17 1.368(11) . ?
C15 H15 1.0000 . ?
C15 C4 1.506(8) . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.356(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C20A 1.259(17) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?

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
O00B P01 C02O 101.74(16) . . ?
O00G P01 O00B 103.55(15) . . ?
O00G P01 C02O 101.63(16) . . ?
O01E P01 O00B 116.08(17) . . ?
O01E P01 O00G 113.86(16) . . ?
O01E P01 C02O 117.9(2) . . ?
O007 P02 O00D 104.45(14) . . ?
O007 P02 C014 103.41(15) . . ?
O008 P02 O007 114.69(16) . . ?
O008 P02 O00D 114.78(17) . . ?
O008 P02 C014 116.09(18) . . ?
O00D P02 C014 101.74(15) . . ?
O009 P03 O00K 103.58(14) . . ?
O009 P03 C01Q 101.32(16) . . ?
O00K P03 C01Q 103.70(15) . . ?
O00P P03 O009 115.64(16) . . ?
O00P P03 O00K 113.94(16) . . ?
O00P P03 C01Q 116.85(19) . . ?
O00C P04 C01S 101.18(15) . . ?
O00Q P04 O00C 104.79(15) . . ?
O00Q P04 C01S 102.71(16) . . ?
O00U P04 O00C 114.46(17) . . ?
O00U P04 O00Q 115.25(17) . . ?
O00U P04 C01S 116.61(18) . . ?
O00A P05 C01W 103.60(16) . . ?
O00H P05 O00A 113.83(16) . . ?
O00H P05 O00I 116.47(17) . . ?
O00H P05 C01W 116.7(2) . . ?
O00I P05 O00A 103.11(15) . . ?
O00I P05 C01W 101.16(17) . . ?
O00E P06 O00F 114.43(18) . . ?
O00E P06 O00J 115.43(19) . . ?
O00E P06 C01J 117.7(2) . . ?
O00F P06 C01J 101.49(18) . . ?
O00J P06 O00F 103.96(16) . . ?
O00J P06 C01J 101.74(18) . . ?
C010 O007 P02 123.9(2) . . ?
C01P O009 P03 122.3(2) . . ?
C00O O00A P05 120.7(2) . . ?
C02N O00B P01 120.2(2) . . ?
C00R O00C P04 123.3(2) . . ?
C026 O00D P02 123.8(2) . . ?
C00N O00F P06 123.7(2) . . ?
C02G O00G P01 124.2(2) . . ?
C01X O00I P05 123.3(3) . . ?
C01B O00J P06 121.3(3) . . ?
C02Q O00K P03 121.7(2) . . ?
C010 C00L C01M 117.2(3) . . ?
C010 C00L C02H 119.4(3) . . ?
C01M C00L C02H 123.4(3) . . ?
H00A C00M H00B 107.6 . . ?
C011 C00M H00A 108.8 . . ?
C011 C00M H00B 108.8 . . ?
C011 C00M C029 114.0(3) . . ?
C029 C00M H00A 108.8 . . ?
C029 C00M H00B 108.8 . . ?
C01M C00N O00F 118.3(3) . . ?
C02A C00N O00F 116.2(3) . . ?
C02A C00N C01M 125.3(3) . . ?
C01U C00O O00A 115.4(3) . . ?
C021 C00O O00A 118.8(3) . . ?
C021 C00O C01U 125.6(3) . . ?
C02D O00Q P04 125.4(2) . . ?
C011 C00R O00C 118.0(3) . . ?
C024 C00R O00C 116.7(3) . . ?
C024 C00R C011 125.2(3) . . ?
C011 C00S C01R 122.1(3) . . ?
C02Q C00S C011 117.4(3) . . ?
C02Q C00S C01R 120.5(3) . . ?
C01U C00T C02T 121.9(3) . . ?
C026 C00T C01U 117.3(3) . . ?
C026 C00T C02T 120.8(3) . . ?
C01W C00V H00V 120.1 . . ?
C02X C00V H00V 120.1 . . ?
C02X C00V C01W 119.9(5) . . ?
C024 C00W C02B 122.0(3) . . ?
C02Q C00W C024 117.8(3) . . ?
C02Q C00W C02B 120.2(3) . . ?
H00F C00X H00G 107.5 . . ?
C016 C00X H00F 108.5 . . ?
C016 C00X H00G 108.5 . . ?
C021 C00X H00F 108.5 . . ?
C021 C00X H00G 108.5 . . ?
C021 C00X C016 115.2(3) . . ?
H00C C00Y H00D 109.5 . . ?
H00C C00Y H00E 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
C024 C00Y H00C 109.5 . . ?
C024 C00Y H00D 109.5 . . ?
C024 C00Y H00E 109.5 . . ?
C00L C010 O007 118.7(3) . . ?
C01Z C010 O007 116.3(3) . . ?
C01Z C010 C00L 124.8(3) . . ?
C00R C011 C00M 119.3(3) . . ?
C00R C011 C00S 117.2(3) . . ?
C00S C011 C00M 123.5(3) . . ?
C01F C012 H012 119.5 . . ?
C01F C012 C02E 121.1(4) . . ?
C02E C012 H012 119.5 . . ?
H01F C013 H01G 107.6 . . ?
C01I C013 H01F 108.6 . . ?
C01I C013 H01G 108.6 . . ?
C01M C013 H01F 108.6 . . ?
C01M C013 H01G 108.6 . . ?
C01M C013 C01I 114.5(3) . . ?
C01N C014 P02 118.4(3) . . ?
C01N C014 C02E 120.6(4) . . ?
C02E C014 P02 121.0(3) . . ?
C029 C015 C02J 123.5(3) . . ?
C02G C015 C029 117.8(3) . . ?
C02G C015 C02J 118.6(3) . . ?
C01I C016 C00X 124.1(3) . . ?
C01X C016 C00X 119.5(3) . . ?
C01X C016 C01I 116.4(3) . . ?
C01S C017 H017 120.3 . . ?
C01S C017 C02R 119.4(4) . . ?
C02R C017 H017 120.3 . . ?
C01K C018 C025 122.7(3) . . ?
C01K C018 C02G 116.8(3) . . ?
C02G C018 C025 120.5(3) . . ?
C02L C019 H019 120.2 . . ?
C02L C019 C02O 119.7(4) . . ?
C02O C019 H019 120.2 . . ?
C02M C01A H01H 119.8 . . ?
C02X C01A H01H 119.8 . . ?
C02X C01A C02M 120.3(4) . . ?
C01I C01B O00J 118.1(4) . . ?
C020 C01B O00J 116.4(3) . . ?
C020 C01B C01I 125.5(4) . . ?
C01W C01C H01I 120.1 . . ?
C01W C01C C02M 119.8(4) . . ?
C02M C01C H01I 120.1 . . ?
C01P C01D C02P 118.0(4) . . ?
C01P C01D C02V 119.7(4) . . ?
C02P C01D C02V 122.3(4) . . ?
C012 C01F H01J 119.8 . . ?
C012 C01F C032 120.4(4) . . ?
C032 C01F H01J 119.8 . . ?
C021 C01G C02H 123.3(3) . . ?
C026 C01G C021 117.0(3) . . ?
C026 C01G C02H 119.7(3) . . ?
C01L C01H C02J 123.7(3) . . ?
C02N C01H C01L 116.9(3) . . ?
C02N C01H C02J 119.4(3) . . ?
C016 C01I C013 122.7(3) . . ?
C01B C01I C013 120.0(3) . . ?
C01B C01I C016 117.2(4) . . ?
C02F C01J P06 118.1(4) . . ?
C03E C01J P06 122.2(3) . . ?
C03E C01J C02F 119.6(4) . . ?
C018 C01K C01V 121.5(3) . . ?
C02D C01K C018 118.5(3) . . ?
C02D C01K C01V 120.1(3) . . ?
C01H C01L C01R 123.1(3) . . ?
C01P C01L C01H 117.5(3) . . ?
C01P C01L C01R 119.2(3) . . ?
C00L C01M C013 123.2(3) . . ?
C00N C01M C00L 117.2(3) . . ?
C00N C01M C013 119.5(3) . . ?
C014 C01N H01N 120.1 . . ?
C014 C01N C032 119.8(4) . . ?
C032 C01N H01N 120.1 . . ?
C028 C01O H01O 119.8 . . ?
C02I C01O H01O 119.8 . . ?
C02I C01O C028 120.3(4) . . ?
C01D C01P O009 115.6(3) . . ?
C01D C01P C01L 125.2(3) . . ?
C01L C01P O009 118.9(3) . . ?
C030 C01Q P03 121.6(3) . . ?
C036 C01Q P03 118.2(3) . . ?
C036 C01Q C030 120.0(3) . . ?
C00S C01R H01A 108.3 . . ?
C00S C01R H01B 108.3 . . ?
C01L C01R C00S 115.9(3) . . ?
C01L C01R H01A 108.3 . . ?
C01L C01R H01B 108.3 . . ?
H01A C01R H01B 107.4 . . ?
C017 C01S P04 120.9(3) . . ?
C028 C01S P04 118.9(3) . . ?
C028 C01S C017 120.1(4) . . ?
C023 C01T H01T 120.1 . . ?
C023 C01T C02L 119.8(4) . . ?
C02L C01T H01T 120.1 . . ?
C00O C01U C00T 117.4(3) . . ?
C00O C01U C022 121.1(3) . . ?
C00T C01U C022 121.5(3) . . ?
C01K C01V H01C 109.5 . . ?
C01K C01V H01D 109.5 . . ?
C01K C01V H01E 109.5 . . ?
H01C C01V H01D 109.5 . . ?
H01C C01V H01E 109.5 . . ?
H01D C01V H01E 109.5 . . ?
C00V C01W P05 118.1(3) . . ?
C01C C01W P05 122.0(3) . . ?
C01C C01W C00V 119.7(4) . . ?
C016 C01X O00I 118.0(3) . . ?
C033 C01X O00I 115.4(4) . . ?
C033 C01X C016 126.4(3) . . ?
C010 C01Z C02A 117.8(3) . . ?
C010 C01Z C02Z 120.2(4) . . ?
C02A C01Z C02Z 122.0(4) . . ?
C01B C020 C02U 120.3(4) . . ?
C01B C020 C033 117.2(4) . . ?
C033 C020 C02U 122.5(4) . . ?
C00O C021 C00X 120.2(3) . . ?
C00O C021 C01G 117.3(3) . . ?
C01G C021 C00X 122.3(3) . . ?
C01U C022 H02T 109.5 . . ?
C01U C022 H02U 109.5 . . ?
C01U C022 H02V 109.5 . . ?
H02T C022 H02U 109.5 . . ?
H02T C022 H02V 109.5 . . ?
H02U C022 H02V 109.5 . . ?
C01T C023 H023 119.6 . . ?
C01T C023 C02C 120.9(4) . . ?
C02C C023 H023 119.6 . . ?
C00R C024 C00W 117.3(3) . . ?
C00R C024 C00Y 121.8(3) . . ?
C00W C024 C00Y 120.9(3) . . ?
C018 C025 H02A 109.5 . . ?
C018 C025 H02B 109.5 . . ?
C018 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C00T C026 O00D 116.9(3) . . ?
C01G C026 O00D 117.7(3) . . ?
C01G C026 C00T 125.2(3) . . ?
C036 C027 H027 120.1 . . ?
C03B C027 H027 120.1 . . ?
C03B C027 C036 119.8(4) . . ?
C01O C028 H028 120.1 . . ?
C01S C028 C01O 119.8(4) . . ?
C01S C028 H028 120.1 . . ?
C015 C029 C00M 123.1(3) . . ?
C02D C029 C00M 119.5(3) . . ?
C02D C029 C015 117.3(3) . . ?
C00N C02A C01Z 117.6(3) . . ?
C00N C02A C02Y 120.7(3) . . ?
C01Z C02A C02Y 121.7(4) . . ?
C00W C02B H02D 109.5 . . ?
C00W C02B H02E 109.5 . . ?
C00W C02B H02F 109.5 . . ?
H02D C02B H02E 109.5 . . ?
H02D C02B H02F 109.5 . . ?
H02E C02B H02F 109.5 . . ?
C023 C02C H02G 120.2 . . ?
C023 C02C C02O 119.7(4) . . ?
C02O C02C H02G 120.2 . . ?
C01K C02D O00Q 116.4(3) . . ?
C01K C02D C029 124.9(3) . . ?
C029 C02D O00Q 118.4(3) . . ?
C012 C02E C014 118.7(4) . . ?
C012 C02E H02W 120.6 . . ?
C014 C02E H02W 120.6 . . ?
C01J C02F H02X 119.9 . . ?
C01J C02F C02K 120.1(5) . . ?
C02K C02F H02X 119.9 . . ?
O00G C02G C018 116.2(3) . . ?
C015 C02G O00G 119.3(3) . . ?
C015 C02G C018 124.3(3) . . ?
C00L C02H C01G 114.6(3) . . ?
C00L C02H H02Y 108.6 . . ?
C00L C02H H 108.6 . . ?
C01G C02H H02Y 108.6 . . ?
C01G C02H H 108.6 . . ?
H02Y C02H H 107.6 . . ?
C01O C02I H02I 119.7 . . ?
C01O C02I C02R 120.5(4) . . ?
C02R C02I H02I 119.7 . . ?
C015 C02J H02H 108.8 . . ?
C015 C02J H02J 108.8 . . ?
C01H C02J C015 113.8(3) . . ?
C01H C02J H02H 108.8 . . ?
C01H C02J H02J 108.8 . . ?
H02H C02J H02J 107.7 . . ?
C02F C02K H02Z 120.1 . . ?
C03A C02K C02F 119.8(5) . . ?
C03A C02K H02Z 120.1 . . ?
C019 C02L C01T 120.6(5) . . ?
C019 C02L H02L 119.7 . . ?
C01T C02L H02L 119.7 . . ?
C01A C02M C01C 120.0(5) . . ?
C01A C02M H02 120.0 . . ?
C01C C02M H02 120.0 . . ?
C01H C02N O00B 118.3(3) . . ?
C01H C02N C02P 125.4(3) . . ?
C02P C02N O00B 116.2(3) . . ?
C019 C02O P01 122.0(3) . . ?
C019 C02O C02C 119.3(4) . . ?
C02C C02O P01 118.5(3) . . ?
C01D C02P C02N 116.9(4) . . ?
C01D C02P C02W 121.6(4) . . ?
C02N C02P C02W 121.4(4) . . ?
C00S C02Q O00K 118.6(3) . . ?
C00W C02Q O00K 116.3(3) . . ?
C00W C02Q C00S 124.9(3) . . ?
C017 C02R H02R 120.1 . . ?
C02I C02R C017 119.7(4) . . ?
C02I C02R H02R 120.1 . . ?
C030 C02S H02S 119.9 . . ?
C03B C02S H02S 119.9 . . ?
C03B C02S C030 120.2(4) . . ?
C00T C02T H1 109.5 . . ?
C00T C02T HA 109.5 . . ?
C00T C02T HB 109.5 . . ?
H1 C02T HA 109.5 . . ?
H1 C02T HB 109.5 . . ?
HA C02T HB 109.5 . . ?
C020 C02U H2 109.5 . . ?
C020 C02U HC 109.5 . . ?
C020 C02U HD 109.5 . . ?
H2 C02U HC 109.5 . . ?
H2 C02U HD 109.5 . . ?
HC C02U HD 109.5 . . ?
C01D C02V H02K 109.5 . . ?
C01D C02V H02M 109.5 . . ?
C01D C02V H02N 109.5 . . ?
H02K C02V H02M 109.5 . . ?
H02K C02V H02N 109.5 . . ?
H02M C02V H02N 109.5 . . ?
C02P C02W H02O 109.5 . . ?
C02P C02W H02P 109.5 . . ?
C02P C02W H02Q 109.5 . . ?
H02O C02W H02P 109.5 . . ?
H02O C02W H02Q 109.5 . . ?
H02P C02W H02Q 109.5 . . ?
C00V C02X H3 119.9 . . ?
C01A C02X C00V 120.3(5) . . ?
C01A C02X H3 119.9 . . ?
C02A C02Y H4 109.5 . . ?
C02A C02Y HE 109.5 . . ?
C02A C02Y HF 109.5 . . ?
H4 C02Y HE 109.5 . . ?
H4 C02Y HF 109.5 . . ?
HE C02Y HF 109.5 . . ?
C01Z C02Z H5 109.5 . . ?
C01Z C02Z HG 109.5 . . ?
C01Z C02Z HH 109.5 . . ?
H5 C02Z HG 109.5 . . ?
H5 C02Z HH 109.5 . . ?
HG C02Z HH 109.5 . . ?
C01Q C030 C02S 119.5(4) . . ?
C01Q C030 H030 120.3 . . ?
C02S C030 H030 120.3 . . ?
H03A C031 H03C 109.5 . . ?
H03A C031 H03D 109.5 . . ?
H03C C031 H03D 109.5 . . ?
C033 C031 H03A 109.5 . . ?
C033 C031 H03C 109.5 . . ?
C033 C031 H03D 109.5 . . ?
C01F C032 C01N 119.4(4) . . ?
C01F C032 H032 120.3 . . ?
C01N C032 H032 120.3 . . ?
C01X C033 C020 117.1(4) . . ?
C01X C033 C031 120.6(4) . . ?
C020 C033 C031 122.3(4) . . ?
C01Q C036 C027 119.8(4) . . ?
C01Q C036 H036 120.1 . . ?
C027 C036 H036 120.1 . . ?
C03A C038 H038 119.5 . . ?
C03A C038 C03E 121.0(6) . . ?
C03E C038 H038 119.5 . . ?
C02K C03A C038 120.0(4) . . ?
C02K C03A H03E 120.0 . . ?
C038 C03A H03E 120.0 . . ?
C027 C03B C02S 120.7(4) . . ?
C027 C03B H03B 119.7 . . ?
C02S C03B H03B 119.7 . . ?
C01J C03E C038 119.4(5) . . ?
C01J C03E H03F 120.3 . . ?
C038 C03E H03F 120.3 . . ?
C6 O1 H1A 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C6 C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
C6 C2 H2D 109.5 . . ?
O1 C6 C2 114.2(5) . . ?
O1 C6 H6 107.7 . . ?
O1 C6 C11 107.0(4) . . ?
C2 C6 H6 107.7 . . ?
C2 C6 C11 112.3(4) . . ?
C11 C6 H6 107.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C7 H7A 109.5 . . ?
C14 C7 H7B 109.5 . . ?
C14 C7 H7C 109.5 . . ?
C6 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C14 C11 C6 112.9(4) . . ?
C14 C11 H11A 109.0 . . ?
C14 C11 H11B 109.0 . . ?
C7 C14 C11 114.7(6) . . ?
C7 C14 H14A 108.6 . . ?
C7 C14 H14B 108.6 . . ?
C11 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C9 O2 H2A 109.5 . . ?
O2 C9 H9B 105.9 . . ?
O2 C9 H9A 106.8 . . ?
O2 C9 C12 111.4(5) . . ?
O2 C9 C24B 94.4(7) . . ?
O2 C9 C24A 125.3(9) . . ?
C12 C9 H9B 105.9 . . ?
C12 C9 H9A 106.8 . . ?
C12 C9 C24B 130.8(7) . . ?
C12 C9 C24A 98.4(8) . . ?
C24B C9 H9B 105.9 . . ?
C24A C9 H9A 106.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H20A C20B H20B 103.4 . . ?
C21 C20B H20A 96.5 . . ?
C21 C20B H20B 96.5 . . ?
C21 C20B C24B 159(2) . . ?
C24B C20B H20A 96.5 . . ?
C24B C20B H20B 96.5 . . ?
C20B C21 H21D 109.5 . . ?
C20B C21 H21E 109.5 . . ?
C20B C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21 H21A 109.5 . . ?
C20A C21 H21B 109.5 . . ?
C20A C21 H21C 109.5 . . ?
C9 C24B H24A 100.5 . . ?
C9 C24B H24B 100.5 . . ?
C20B C24B C9 145.6(17) . . ?
C20B C24B H24A 100.5 . . ?
C20B C24B H24B 100.5 . . ?
H24A C24B H24B 104.3 . . ?
C3 O4 H4A 109.5 . . ?
O4 C3 H3A 107.3 . . ?
O4 C3 C8 113.9(8) . . ?
O4 C3 C5 111.1(6) . . ?
C8 C3 H3A 107.3 . . ?
C8 C3 C5 109.7(6) . . ?
C5 C3 H3A 107.3 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1B C1 H1C 108.6 . . ?
C10 C1 H1B 110.4 . . ?
C10 C1 H1C 110.4 . . ?
C10 C1 C5 106.5(8) . . ?
C5 C1 H1B 110.4 . . ?
C5 C1 H1C 110.4 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C5 H5A 108.5 . . ?
C3 C5 H5B 108.5 . . ?
C1 C5 C3 115.0(7) . . ?
C1 C5 H5A 108.5 . . ?
C1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C15 O3 H3B 109.5 . . ?
H16A C16 H16B 106.7 . . ?
C15 C16 H16A 106.9 . . ?
C15 C16 H16B 106.9 . . ?
C17 C16 H16A 106.9 . . ?
C17 C16 H16B 106.9 . . ?
C17 C16 C15 121.6(8) . . ?
O3 C15 C16 109.4(6) . . ?
O3 C15 H15 109.6 . . ?
O3 C15 C4 105.7(5) . . ?
C16 C15 H15 109.6 . . ?
C4 C15 C16 112.9(7) . . ?
C4 C15 H15 109.6 . . ?
C15 C4 H4B 109.5 . . ?
C15 C4 H4C 109.5 . . ?
C15 C4 H4D 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C16 C17 H17A 106.8 . . ?
C16 C17 H17B 106.8 . . ?
H17A C17 H17B 106.7 . . ?
C18 C17 C16 122.0(13) . . ?
C18 C17 H17A 106.8 . . ?
C18 C17 H17B 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C24A H24C 105.3 . . ?
C9 C24A H24D 105.3 . . ?
H24C C24A H24D 106.0 . . ?
C20A C24A C9 128.0(14) . . ?
C20A C24A H24C 105.3 . . ?
C20A C24A H24D 105.3 . . ?
C21 C20A H20C 103.8 . . ?
C21 C20A H20D 103.8 . . ?
C24A C20A C21 133.5(12) . . ?
C24A C20A H20C 103.8 . . ?
C24A C20A H20D 103.8 . . ?
H20C C20A H20D 105.4 . . ?

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
P01 O00B C02N C01H -86.0(4) . . . . ?
P01 O00B C02N C02P 98.8(4) . . . . ?
P01 O00G C02G C015 84.0(4) . . . . ?
P01 O00G C02G C018 -100.2(4) . . . . ?
P02 O007 C010 C00L 84.5(4) . . . . ?
P02 O007 C010 C01Z -100.1(4) . . . . ?
P02 O00D C026 C00T 99.4(3) . . . . ?
P02 O00D C026 C01G -85.1(4) . . . . ?
P02 C014 C01N C032 -177.6(3) . . . . ?
P02 C014 C02E C012 177.7(3) . . . . ?
P03 O009 C01P C01D -101.1(4) . . . . ?
P03 O009 C01P C01L 84.2(4) . . . . ?
P03 O00K C02Q C00S -83.0(4) . . . . ?
P03 O00K C02Q C00W 101.5(3) . . . . ?
P03 C01Q C030 C02S -175.6(4) . . . . ?
P03 C01Q C036 C027 175.5(4) . . . . ?
P04 O00C C00R C011 86.5(4) . . . . ?
P04 O00C C00R C024 -97.6(3) . . . . ?
P04 O00Q C02D C01K 100.5(4) . . . . ?
P04 O00Q C02D C029 -84.6(4) . . . . ?
P04 C01S C028 C01O 177.9(3) . . . . ?
P05 O00A C00O C01U -100.6(3) . . . . ?
P05 O00A C00O C021 83.8(4) . . . . ?
P05 O00I C01X C016 -85.2(4) . . . . ?
P05 O00I C01X C033 100.0(4) . . . . ?
P06 O00F C00N C01M -84.3(4) . . . . ?
P06 O00F C00N C02A 100.8(4) . . . . ?
P06 O00J C01B C01I 84.5(5) . . . . ?
P06 O00J C01B C020 -98.4(4) . . . . ?
P06 C01J C02F C02K -175.3(4) . . . . ?
P06 C01J C03E C038 175.1(5) . . . . ?
O007 P02 O00D C026 87.2(3) . . . . ?
O007 P02 C014 C01N -136.0(3) . . . . ?
O007 P02 C014 C02E 46.1(4) . . . . ?
O007 C010 C01Z C02A -172.8(3) . . . . ?
O007 C010 C01Z C02Z 8.5(6) . . . . ?
O008 P02 O007 C010 40.6(3) . . . . ?
O008 P02 O00D C026 -39.2(3) . . . . ?
O008 P02 C014 C01N -9.5(4) . . . . ?
O008 P02 C014 C02E 172.6(3) . . . . ?
O009 P03 O00K C02Q 89.9(3) . . . . ?
O009 P03 C01Q C030 -6.0(4) . . . . ?
O009 P03 C01Q C036 178.6(3) . . . . ?
O00A P05 O00I C01X 91.7(3) . . . . ?
O00A P05 C01W C00V -76.0(4) . . . . ?
O00A P05 C01W C01C 109.7(4) . . . . ?
O00A C00O C01U C00T -172.6(3) . . . . ?
O00A C00O C01U C022 8.4(5) . . . . ?
O00A C00O C021 C00X -4.7(5) . . . . ?
O00A C00O C021 C01G 171.8(3) . . . . ?
O00B P01 O00G C02G -88.1(3) . . . . ?
O00B P01 C02O C019 -19.3(4) . . . . ?
O00B P01 C02O C02C 164.2(3) . . . . ?
O00B C02N C02P C01D 174.5(4) . . . . ?
O00B C02N C02P C02W -2.6(7) . . . . ?
O00C P04 O00Q C02D 84.4(3) . . . . ?
O00C P04 C01S C017 64.0(4) . . . . ?
O00C P04 C01S C028 -113.9(3) . . . . ?
O00C C00R C011 C00M -6.8(5) . . . . ?
O00C C00R C011 C00S 172.2(3) . . . . ?
O00C C00R C024 C00W -173.4(3) . . . . ?
O00C C00R C024 C00Y 6.8(5) . . . . ?
O00D P02 O007 C010 -85.9(3) . . . . ?
O00D P02 C014 C01N 115.9(3) . . . . ?
O00D P02 C014 C02E -62.0(4) . . . . ?
O00E P06 O00F C00N -37.9(3) . . . . ?
O00E P06 O00J C01B 36.5(4) . . . . ?
O00E P06 C01J C02F -38.7(5) . . . . ?
O00E P06 C01J C03E 143.2(4) . . . . ?
O00F P06 O00J C01B -89.7(3) . . . . ?
O00F P06 C01J C02F 87.0(4) . . . . ?
O00F P06 C01J C03E -91.1(4) . . . . ?
O00F C00N C01M C00L -171.5(3) . . . . ?
O00F C00N C01M C013 6.7(5) . . . . ?
O00F C00N C02A C01Z 169.8(4) . . . . ?
O00F C00N C02A C02Y -9.9(6) . . . . ?
O00G P01 O00B C02N 89.6(3) . . . . ?
O00G P01 C02O C019 87.3(4) . . . . ?
O00G P01 C02O C02C -89.1(4) . . . . ?
O00H P05 O00A C00O 37.6(3) . . . . ?
O00H P05 O00I C01X -33.7(4) . . . . ?
O00H P05 C01W C00V 49.9(4) . . . . ?
O00H P05 C01W C01C -124.4(4) . . . . ?
O00I P05 O00A C00O -89.5(3) . . . . ?
O00I P05 C01W C00V 177.4(3) . . . . ?
O00I P05 C01W C01C 3.1(4) . . . . ?
O00I C01X C033 C020 169.4(4) . . . . ?
O00I C01X C033 C031 -9.4(7) . . . . ?
O00J P06 O00F C00N 88.9(3) . . . . ?
O00J P06 C01J C02F -165.9(4) . . . . ?
O00J P06 C01J C03E 16.0(5) . . . . ?
O00J C01B C01I C013 -3.8(6) . . . . ?
O00J C01B C01I C016 173.5(3) . . . . ?
O00J C01B C020 C02U 0.6(7) . . . . ?
O00J C01B C020 C033 -176.3(4) . . . . ?
O00K P03 O009 C01P -91.7(3) . . . . ?
O00K P03 C01Q C030 -113.1(3) . . . . ?
O00K P03 C01Q C036 71.5(4) . . . . ?
C00L C010 C01Z C02A 2.3(6) . . . . ?
C00L C010 C01Z C02Z -176.4(4) . . . . ?
C00M C029 C02D O00Q 7.8(5) . . . . ?
C00M C029 C02D C01K -177.7(4) . . . . ?
O00P P03 O009 C01P 33.7(3) . . . . ?
O00P P03 O00K C02Q -36.6(3) . . . . ?
O00P P03 C01Q C030 120.6(4) . . . . ?
O00P P03 C01Q C036 -54.8(4) . . . . ?
O00Q P04 O00C C00R -86.0(3) . . . . ?
O00Q P04 C01S C017 -44.1(4) . . . . ?
O00Q P04 C01S C028 137.9(3) . . . . ?
O00U P04 O00C C00R 41.3(3) . . . . ?
O00U P04 O00Q C02D -42.4(4) . . . . ?
O00U P04 C01S C017 -171.2(3) . . . . ?
O00U P04 C01S C028 10.9(4) . . . . ?
C00X C016 C01I C013 1.9(6) . . . . ?
C00X C016 C01I C01B -175.3(4) . . . . ?
C00X C016 C01X O00I 5.3(5) . . . . ?
C00X C016 C01X C033 179.5(4) . . . . ?
C010 C00L C01M C00N 1.5(5) . . . . ?
C010 C00L C01M C013 -176.6(3) . . . . ?
C010 C00L C02H C01G -87.2(4) . . . . ?
C010 C01Z C02A C00N 2.0(6) . . . . ?
C010 C01Z C02A C02Y -178.3(4) . . . . ?
C011 C00M C029 C015 -96.3(4) . . . . ?
C011 C00M C029 C02D 86.2(4) . . . . ?
C011 C00R C024 C00W 2.1(6) . . . . ?
C011 C00R C024 C00Y -177.6(4) . . . . ?
C011 C00S C01R C01L -96.3(4) . . . . ?
C011 C00S C02Q O00K -171.5(3) . . . . ?
C011 C00S C02Q C00W 3.5(6) . . . . ?
C012 C01F C032 C01N 0.8(7) . . . . ?
C014 P02 O007 C010 168.0(3) . . . . ?
C014 P02 O00D C026 -165.4(3) . . . . ?
C014 C01N C032 C01F -0.5(6) . . . . ?
C015 C029 C02D O00Q -169.8(3) . . . . ?
C015 C029 C02D C01K 4.7(6) . . . . ?
C016 C00X C021 C00O -88.4(4) . . . . ?
C016 C00X C021 C01G 95.2(4) . . . . ?
C016 C01X C033 C020 -4.9(7) . . . . ?
C016 C01X C033 C031 176.3(5) . . . . ?
C017 C01S C028 C01O 0.0(6) . . . . ?
C018 C01K C02D O00Q 171.0(3) . . . . ?
C018 C01K C02D C029 -3.7(6) . . . . ?
C01B C020 C033 C01X 3.3(7) . . . . ?
C01B C020 C033 C031 -177.8(5) . . . . ?
O01E P01 O00B C02N -35.9(3) . . . . ?
O01E P01 O00G C02G 38.9(3) . . . . ?
O01E P01 C02O C019 -147.5(4) . . . . ?
O01E P01 C02O C02C 36.1(4) . . . . ?
C01F C012 C02E C014 0.4(6) . . . . ?
C01H C01L C01P O009 172.5(3) . . . . ?
C01H C01L C01P C01D -1.7(6) . . . . ?
C01H C01L C01R C00S 96.4(4) . . . . ?
C01H C02N C02P C01D -0.3(7) . . . . ?
C01H C02N C02P C02W -177.4(4) . . . . ?
C01I C013 C01M C00L -96.0(4) . . . . ?
C01I C013 C01M C00N 86.0(4) . . . . ?
C01I C016 C01X O00I -172.0(3) . . . . ?
C01I C016 C01X C033 2.1(6) . . . . ?
C01I C01B C020 C02U 177.5(5) . . . . ?
C01I C01B C020 C033 0.6(7) . . . . ?
C01J P06 O00F C00N -165.8(3) . . . . ?
C01J P06 O00J C01B 165.2(3) . . . . ?
C01J C02F C02K C03A -1.0(8) . . . . ?
C01K C018 C02G O00G -170.0(3) . . . . ?
C01K C018 C02G C015 5.5(6) . . . . ?
C01L C01H C02J C015 -92.1(4) . . . . ?
C01L C01H C02N O00B -173.0(3) . . . . ?
C01L C01H C02N C02P 1.8(6) . . . . ?
C01M C00L C010 O007 170.9(3) . . . . ?
C01M C00L C010 C01Z -4.1(6) . . . . ?
C01M C00L C02H C01G 95.2(4) . . . . ?
C01M C00N C02A C01Z -4.7(6) . . . . ?
C01M C00N C02A C02Y 175.7(4) . . . . ?
C01M C013 C01I C016 92.9(4) . . . . ?
C01M C013 C01I C01B -90.0(4) . . . . ?
C01N C014 C02E C012 -0.2(6) . . . . ?
C01O C02I C02R C017 -0.5(7) . . . . ?
C01P C01D C02P C02N -2.0(7) . . . . ?
C01P C01D C02P C02W 175.0(5) . . . . ?
C01P C01L C01R C00S -87.7(4) . . . . ?
C01Q P03 O009 C01P 161.0(3) . . . . ?
C01Q P03 O00K C02Q -164.6(3) . . . . ?
C01R C00S C011 C00M 2.4(5) . . . . ?
C01R C00S C011 C00R -176.5(3) . . . . ?
C01R C00S C02Q O00K 5.6(5) . . . . ?
C01R C00S C02Q C00W -179.4(4) . . . . ?
C01R C01L C01P O009 -3.7(5) . . . . ?
C01R C01L C01P C01D -177.9(4) . . . . ?
C01S P04 O00C C00R 167.5(3) . . . . ?
C01S P04 O00Q C02D -170.3(3) . . . . ?
C01S C017 C02R C02I -0.3(6) . . . . ?
C01T C023 C02C C02O 1.3(8) . . . . ?
C01U C00O C021 C00X -179.9(3) . . . . ?
C01U C00O C021 C01G -3.3(6) . . . . ?
C01U C00T C026 O00D 171.3(3) . . . . ?
C01U C00T C026 C01G -3.8(6) . . . . ?
C01V C01K C02D O00Q -8.6(6) . . . . ?
C01V C01K C02D C029 176.8(4) . . . . ?
C01W P05 O00A C00O 165.4(3) . . . . ?
C01W P05 O00I C01X -161.3(3) . . . . ?
C01W C00V C02X C01A 2.2(8) . . . . ?
C01W C01C C02M C01A -1.1(8) . . . . ?
C01X C016 C01I C013 179.1(3) . . . . ?
C01X C016 C01I C01B 1.9(6) . . . . ?
C020 C01B C01I C013 179.4(4) . . . . ?
C020 C01B C01I C016 -3.3(7) . . . . ?
C021 C00O C01U C00T 2.7(6) . . . . ?
C021 C00O C01U C022 -176.3(4) . . . . ?
C021 C00X C016 C01I -96.4(4) . . . . ?
C021 C00X C016 C01X 86.5(4) . . . . ?
C021 C01G C026 O00D -171.9(3) . . . . ?
C021 C01G C026 C00T 3.2(6) . . . . ?
C021 C01G C02H C00L -94.2(4) . . . . ?
C023 C01T C02L C019 -0.4(9) . . . . ?
C023 C02C C02O P01 174.9(4) . . . . ?
C023 C02C C02O C019 -1.6(7) . . . . ?
C024 C00R C011 C00M 177.7(4) . . . . ?
C024 C00R C011 C00S -3.3(6) . . . . ?
C024 C00W C02Q O00K 170.4(3) . . . . ?
C024 C00W C02Q C00S -4.8(6) . . . . ?
C025 C018 C01K C01V -2.2(7) . . . . ?
C025 C018 C01K C02D 178.3(4) . . . . ?
C025 C018 C02G O00G 10.3(6) . . . . ?
C025 C018 C02G C015 -174.2(4) . . . . ?
C026 C00T C01U C00O 0.8(5) . . . . ?
C026 C00T C01U C022 179.8(4) . . . . ?
C026 C01G C021 C00O 0.3(5) . . . . ?
C026 C01G C021 C00X 176.8(3) . . . . ?
C026 C01G C02H C00L 88.1(4) . . . . ?
C028 C01O C02I C02R 1.1(7) . . . . ?
C029 C00M C011 C00R -88.3(4) . . . . ?
C029 C00M C011 C00S 92.8(4) . . . . ?
C029 C015 C02G O00G 170.9(3) . . . . ?
C029 C015 C02G C018 -4.5(6) . . . . ?
C029 C015 C02J C01H 96.1(4) . . . . ?
C02A C00N C01M C00L 2.9(6) . . . . ?
C02A C00N C01M C013 -179.0(4) . . . . ?
C02B C00W C024 C00R -178.3(4) . . . . ?
C02B C00W C024 C00Y 1.4(6) . . . . ?
C02B C00W C02Q O00K -9.5(5) . . . . ?
C02B C00W C02Q C00S 175.4(4) . . . . ?
C02E C012 C01F C032 -0.7(7) . . . . ?
C02E C014 C01N C032 0.3(6) . . . . ?
C02F C01J C03E C038 -3.0(8) . . . . ?
C02F C02K C03A C038 -0.8(9) . . . . ?
C02G C015 C029 C00M -178.1(3) . . . . ?
C02G C015 C029 C02D -0.6(5) . . . . ?
C02G C015 C02J C01H -86.4(4) . . . . ?
C02G C018 C01K C01V 178.1(4) . . . . ?
C02G C018 C01K C02D -1.4(6) . . . . ?
C02H C00L C010 O007 -6.8(5) . . . . ?
C02H C00L C010 C01Z 178.2(4) . . . . ?
C02H C00L C01M C00N 179.1(3) . . . . ?
C02H C00L C01M C013 1.1(6) . . . . ?
C02H C01G C021 C00O -177.3(3) . . . . ?
C02H C01G C021 C00X -0.9(5) . . . . ?
C02H C01G C026 O00D 5.9(5) . . . . ?
C02H C01G C026 C00T -179.0(3) . . . . ?
C02I C01O C028 C01S -0.8(7) . . . . ?
C02J C015 C029 C00M -0.6(6) . . . . ?
C02J C015 C029 C02D 176.9(3) . . . . ?
C02J C015 C02G O00G -6.7(5) . . . . ?
C02J C015 C02G C018 177.9(4) . . . . ?
C02J C01H C01L C01P -178.0(3) . . . . ?
C02J C01H C01L C01R -2.0(5) . . . . ?
C02J C01H C02N O00B 4.4(5) . . . . ?
C02J C01H C02N C02P 179.1(4) . . . . ?
C02L C019 C02O P01 -175.5(4) . . . . ?
C02L C019 C02O C02C 0.9(7) . . . . ?
C02L C01T C023 C02C -0.3(8) . . . . ?
C02M C01A C02X C00V -1.8(9) . . . . ?
C02M C01C C01W P05 175.7(4) . . . . ?
C02M C01C C01W C00V 1.5(7) . . . . ?
C02N C01H C01L C01P -0.7(5) . . . . ?
C02N C01H C01L C01R 175.3(3) . . . . ?
C02N C01H C02J C015 90.7(4) . . . . ?
C02O P01 O00B C02N -165.2(3) . . . . ?
C02O P01 O00G C02G 166.7(3) . . . . ?
C02O C019 C02L C01T 0.1(9) . . . . ?
C02P C01D C01P O009 -171.2(4) . . . . ?
C02P C01D C01P C01L 3.2(7) . . . . ?
C02Q C00S C011 C00M 179.5(3) . . . . ?
C02Q C00S C011 C00R 0.5(5) . . . . ?
C02Q C00S C01R C01L 86.8(4) . . . . ?
C02Q C00W C024 C00R 1.9(5) . . . . ?
C02Q C00W C024 C00Y -178.4(4) . . . . ?
C02R C017 C01S P04 -177.3(3) . . . . ?
C02R C017 C01S C028 0.6(6) . . . . ?
C02T C00T C01U C00O -179.0(4) . . . . ?
C02T C00T C01U C022 0.0(6) . . . . ?
C02T C00T C026 O00D -8.9(5) . . . . ?
C02T C00T C026 C01G 176.0(4) . . . . ?
C02U C020 C033 C01X -173.5(5) . . . . ?
C02U C020 C033 C031 5.4(8) . . . . ?
C02V C01D C01P O009 7.2(6) . . . . ?
C02V C01D C01P C01L -178.4(4) . . . . ?
C02V C01D C02P C02N 179.6(5) . . . . ?
C02V C01D C02P C02W -3.3(8) . . . . ?
C02X C00V C01W P05 -176.5(4) . . . . ?
C02X C00V C01W C01C -2.1(7) . . . . ?
C02X C01A C02M C01C 1.3(9) . . . . ?
C02Z C01Z C02A C00N -179.3(4) . . . . ?
C02Z C01Z C02A C02Y 0.4(7) . . . . ?
C030 C01Q C036 C027 0.0(7) . . . . ?
C030 C02S C03B C027 1.4(8) . . . . ?
C036 C01Q C030 C02S -0.3(7) . . . . ?
C036 C027 C03B C02S -1.7(8) . . . . ?
C03A C038 C03E C01J 1.3(10) . . . . ?
C03B C027 C036 C01Q 1.0(7) . . . . ?
C03B C02S C030 C01Q -0.4(7) . . . . ?
C03E C01J C02F C02K 2.9(8) . . . . ?
C03E C038 C03A C02K 0.6(10) . . . . ?
O1 C6 C11 C14 58.0(6) . . . . ?
C2 C6 C11 C14 -175.9(5) . . . . ?
C6 C11 C14 C7 157.8(7) . . . . ?
O2 C9 C24B C20B 148(2) . . . . ?
O2 C9 C24A C20A 106.6(18) . . . . ?
C9 C24A C20A C21 -136.6(16) . . . . ?
C12 C9 C24B C20B -88(3) . . . . ?
C12 C9 C24A C20A -129.6(17) . . . . ?
C21 C20B C24B C9 82(9) . . . . ?
O4 C3 C5 C1 58.5(11) . . . . ?
C8 C3 C5 C1 -174.6(9) . . . . ?
C10 C1 C5 C3 -168.1(9) . . . . ?
C15 C16 C17 C18 -173.9(13) . . . . ?
C17 C16 C15 O3 153.7(11) . . . . ?
C17 C16 C15 C4 -88.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
