# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jsc340b_f_0m
_database_code_depnum_ccdc_archive 'CCDC 2114960'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C36 H60 O30), C8 H16 O8 P2, 4 K, 31.5 (H2 O)'
_chemical_formula_sum            'C80 H199 K4 O99.50 P2'
_chemical_formula_weight         2971.72
_chemical_absolute_configuration syn
_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'
K K 0.3868 1.0657 '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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   23.4286(4)
_cell_length_b                   23.4286(4)
_cell_length_c                   24.2838(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13329.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.06
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0924 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.8210. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6324
_exptl_crystal_recrystallization_method 'recristalisation from solvent'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            157940
_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         68.467
_diffrn_reflns_theta_min         4.190
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11126
_reflns_number_total             12240
_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       'Bruker APEX2'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12240
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0826
_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)+(0.1695P)²+16.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2433
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(4)
 0.08(4)
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 O(H) groups
3. Restrained distances
 O6D-H6D
 0.85 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O5W \\sim O6W: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O25W: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O31W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O20W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: H2C(0.5) O1(0.75) O1'(0.25) H1AA(0.75) H1AB(0.75) H1BC(0.25)
 H1BD(0.25) C2(0.75) H2G(0.75) H2H(0.75) C2'(0.25) H2'A(0.25) H2'B(0.25)
 H3AA(0.75) H3AB(0.75) H3BC(0.25) H3BD(0.25) K1(0.66667) K3(0.5) O1W(0.5)
 O2W(0.75) O3W(0.5) O5W(0.5) O6W(0.5) O7W(0.5) O8W(0.5) O9W(0.5) O10W(0.25)
 O12W(0.5) O30W(0.25) K2(0.33333) O4W(0.5) O13W(0.5) O14W(0.25) O15W(0.5)
 O17W(0.5) O18W(0.5) O19W(0.5) O20W(0.5) O21W(0.5) O26W(0.75) O29W(0.5)
 O31W(0.5) O32W(0.25) O23W(0.5) O24W(0.25) O25W(0.5)
6.a Riding coordinates:
 O6B(H6B), O6E(H6E), O6F(H6F)
6.b Riding coordinates and stretchable bonds:
 O6D(H6D)
6.c Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C1B(H1B), C2B(H2B),
 C3B(H3B), C4B(H4B), C5B(H5B), C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C),
  C1D(H1D), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C1E(H1E), C2E(H2E),
 C3E(H3E), C4E(H4E), C5E(H5E), C1F(H1F), C2F(H2F), C3F(H3F), C4F(H4F), C5F(H5F)
6.d Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C6B(H6BA,H6BB), C6C(H6CA,H6CB), C6D(H6DA,H6DB), C6E(H6EA,
 H6EB), C6F(H6FA,H6FB), C1(H1AA,H1AB), C1(H1BC,H1BD), C2(H2G,H2H), C2'(H2'A,
 H2'B), C3(H3AA,H3AB), C3(H3BC,H3BD), C4(H4G,H4H)
;
_atom_sites_solution_hydrogens   mixed
_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
O1A O 0.46377(17) 0.74775(19) 0.60014(17) 0.0325(9) Uani 1 1 d . . . . .
O2A O 0.4940(2) 0.6671(2) 0.51971(19) 0.0446(11) Uani 1 1 d . . . . .
O3A O 0.4093(2) 0.5852(2) 0.55554(19) 0.0436(11) Uani 1 1 d . . . . .
O5A O 0.49403(19) 0.6851(2) 0.66937(18) 0.0375(10) Uani 1 1 d . . . . .
O6A O 0.4503(2) 0.7016(2) 0.7784(2) 0.0438(11) Uani 1 1 d . . . . .
C1A C 0.5004(3) 0.7024(3) 0.6138(3) 0.0362(13) Uani 1 1 d . . . . .
H1A H 0.540899 0.714039 0.607053 0.043 Uiso 1 1 calc R . . . .
C2A C 0.4847(3) 0.6527(3) 0.5758(3) 0.0372(14) Uani 1 1 d . . . . .
H2A H 0.510030 0.619710 0.585086 0.045 Uiso 1 1 calc R . . . .
C3A C 0.4235(3) 0.6348(3) 0.5864(2) 0.0336(12) Uani 1 1 d . . . . .
H3A H 0.397321 0.666612 0.575671 0.040 Uiso 1 1 calc R . . . .
C4A C 0.4150(3) 0.6212(3) 0.6470(2) 0.0327(12) Uani 1 1 d . . . . .
H4A H 0.436510 0.585694 0.656682 0.039 Uiso 1 1 calc R . . . .
C5A C 0.4360(3) 0.6711(3) 0.6831(3) 0.0338(13) Uani 1 1 d . . . . .
H5A H 0.411108 0.705140 0.676972 0.041 Uiso 1 1 calc R . . . .
C6A C 0.4351(3) 0.6552(3) 0.7434(3) 0.0398(14) Uani 1 1 d . . . . .
H6AA H 0.396432 0.641681 0.753318 0.048 Uiso 1 1 calc R . . . .
H6AB H 0.462079 0.623246 0.749655 0.048 Uiso 1 1 calc R . . . .
O1B O 0.39792(18) 0.91413(18) 0.57825(18) 0.0331(9) Uani 1 1 d . . . . .
O2B O 0.4613(2) 0.9115(2) 0.4821(2) 0.0499(12) Uani 1 1 d . . . . .
O3B O 0.4933(2) 0.7911(2) 0.49671(18) 0.0406(10) Uani 1 1 d . . . . .
O5B O 0.47987(19) 0.9002(2) 0.63088(19) 0.0363(10) Uani 1 1 d . . . . .
O6B O 0.4620(2) 0.8587(2) 0.74003(18) 0.0424(11) Uani 1 1 d . . . . .
H6B H 0.432194 0.836502 0.760524 0.064 Uiso 1 1 d R . . . .
C1B C 0.4582(3) 0.9215(3) 0.5806(3) 0.0346(13) Uani 1 1 d . . . . .
H1B H 0.467875 0.962936 0.576909 0.042 Uiso 1 1 calc R . . . .
C2B C 0.4822(3) 0.8884(3) 0.5315(3) 0.0404(14) Uani 1 1 d . . . . .
H2B H 0.524696 0.892667 0.531685 0.048 Uiso 1 1 calc R . . . .
C3B C 0.4681(3) 0.8256(3) 0.5384(3) 0.0365(13) Uani 1 1 d . . . . .
H3B H 0.425766 0.821186 0.536010 0.044 Uiso 1 1 calc R . . . .
C4B C 0.4873(3) 0.8039(3) 0.5945(2) 0.0331(13) Uani 1 1 d . . . . .
H4B H 0.529902 0.802210 0.596184 0.040 Uiso 1 1 calc R . . . .
C5B C 0.4643(3) 0.8418(3) 0.6412(3) 0.0336(13) Uani 1 1 d . . . . .
H5B H 0.421803 0.838524 0.642659 0.040 Uiso 1 1 calc R . . . .
C6B C 0.4891(3) 0.8271(3) 0.6971(3) 0.0369(13) Uani 1 1 d . . . . .
H6BA H 0.484243 0.785721 0.704037 0.044 Uiso 1 1 calc R . . . .
H6BB H 0.530523 0.835526 0.697147 0.044 Uiso 1 1 calc R . . . .
O1C O 0.22350(19) 0.93810(19) 0.6094(2) 0.0380(10) Uani 1 1 d . . . . .
O2C O 0.2266(2) 0.9936(2) 0.5067(2) 0.0514(13) Uani 1 1 d . . . . .
O3C O 0.3471(2) 0.9646(2) 0.48761(19) 0.0428(11) Uani 1 1 d . . . . .
O5C O 0.2896(2) 1.00388(19) 0.64370(18) 0.0371(10) Uani 1 1 d . . . . .
O6C O 0.4043(3) 1.0300(3) 0.6747(3) 0.0696(18) Uani 1 1 d . . . . .
C1C C 0.2459(3) 0.9936(3) 0.6043(3) 0.0389(14) Uani 1 1 d . . . . .
H1C H 0.214421 1.021928 0.609963 0.047 Uiso 1 1 calc R . . . .
C2C C 0.2697(3) 1.0006(3) 0.5467(3) 0.0383(14) Uani 1 1 d . . . . .
H2C H 0.286043 1.039871 0.543095 0.046 Uiso 0.5 1 calc R . . A .
C3C C 0.3177(3) 0.9569(3) 0.5385(3) 0.0338(13) Uani 1 1 d . . . . .
H3C H 0.301187 0.917530 0.539691 0.041 Uiso 1 1 calc R . . . .
C4C C 0.3616(3) 0.9630(3) 0.5838(3) 0.0342(13) Uani 1 1 d . . . . .
H4C H 0.384124 0.998771 0.578411 0.041 Uiso 1 1 calc R . . . .
C5C C 0.3354(3) 0.9622(3) 0.6416(3) 0.0376(14) Uani 1 1 d . . . . .
H5C H 0.319290 0.923394 0.648940 0.045 Uiso 1 1 calc R . . . .
C6C C 0.3755(4) 0.9774(4) 0.6866(3) 0.0524(18) Uani 1 1 d . . . . .
H6CA H 0.354211 0.981099 0.721622 0.063 Uiso 1 1 calc R . . . .
H6CB H 0.404032 0.946496 0.691131 0.063 Uiso 1 1 calc R . . . .
O1D O 0.1154(2) 0.7995(2) 0.66449(19) 0.0395(10) Uani 1 1 d . . . . .
O2D O 0.0477(2) 0.8408(2) 0.5797(2) 0.0490(12) Uani 1 1 d . . . . .
O3D O 0.1280(2) 0.9260(2) 0.5424(2) 0.0469(11) Uani 1 1 d . . . . .
O5D O 0.1143(2) 0.8881(2) 0.70719(18) 0.0379(10) Uani 1 1 d . . . . .
O6D O 0.2001(2) 0.9088(2) 0.7839(2) 0.0473(11) Uani 1 1 d D . . . .
H6D H 0.2324(11) 0.8923(6) 0.7874(2) 0.071 Uiso 1 1 d DGR . . . .
C1D C 0.0851(3) 0.8502(3) 0.6722(3) 0.0372(14) Uani 1 1 d . . . . .
H1D H 0.046834 0.841274 0.688319 0.045 Uiso 1 1 calc R . . . .
C2D C 0.0771(3) 0.8786(3) 0.6162(3) 0.0407(15) Uani 1 1 d . . . . .
H2D H 0.053839 0.914006 0.621029 0.049 Uiso 1 1 calc R . . . .
C3D C 0.1343(3) 0.8946(3) 0.5919(3) 0.0404(14) Uani 1 1 d . . . . .
H3D H 0.156226 0.858965 0.583933 0.048 Uiso 1 1 calc R . . . .
C4D C 0.1680(3) 0.9308(3) 0.6325(3) 0.0366(14) Uani 1 1 d . . . . .
H4D H 0.149200 0.968885 0.636882 0.044 Uiso 1 1 calc R . . . .
C5D C 0.1716(3) 0.9007(3) 0.6887(3) 0.0382(14) Uani 1 1 d . . . . .
H5D H 0.193826 0.864488 0.684931 0.046 Uiso 1 1 calc R . . . .
C6D C 0.1980(3) 0.9373(3) 0.7324(3) 0.0426(15) Uani 1 1 d . . . . .
H6DA H 0.237247 0.947863 0.721110 0.051 Uiso 1 1 calc R . . . .
H6DB H 0.175617 0.972891 0.736275 0.051 Uiso 1 1 calc R . . . .
O1E O 0.17799(19) 0.63282(19) 0.68560(17) 0.0348(9) Uani 1 1 d . . . . .
O2E O 0.0814(2) 0.6020(2) 0.62675(19) 0.0428(11) Uani 1 1 d . . . . .
O3E O 0.0493(2) 0.7198(2) 0.60591(19) 0.0399(10) Uani 1 1 d . . . . .
O5E O 0.1221(2) 0.6738(2) 0.75442(17) 0.0401(10) Uani 1 1 d . . . . .
O6E O 0.1698(2) 0.7493(3) 0.8292(2) 0.0506(13) Uani 1 1 d . . . . .
H6E H 0.200609 0.759798 0.816480 0.076 Uiso 1 1 d R . . . .
C1E C 0.1248(3) 0.6321(3) 0.7120(3) 0.0376(14) Uani 1 1 d . . . . .
H1E H 0.117888 0.593383 0.727987 0.045 Uiso 1 1 calc R . . . .
C2E C 0.0804(3) 0.6444(3) 0.6682(3) 0.0388(14) Uani 1 1 d . . . . .
H2E H 0.041860 0.644488 0.685848 0.047 Uiso 1 1 calc R . . . .
C3E C 0.0923(3) 0.7037(3) 0.6448(2) 0.0347(13) Uani 1 1 d . . . . .
H3E H 0.129847 0.702666 0.625312 0.042 Uiso 1 1 calc R . . . .
C4E C 0.0958(3) 0.7483(3) 0.6908(3) 0.0370(14) Uani 1 1 d . . . . .
H4E H 0.057040 0.754723 0.706772 0.044 Uiso 1 1 calc R . . . .
C5E C 0.1366(3) 0.7297(3) 0.7358(3) 0.0381(14) Uani 1 1 d . . . . .
H5E H 0.176510 0.729631 0.721147 0.046 Uiso 1 1 calc R . . . .
C6E C 0.1334(3) 0.7685(3) 0.7866(3) 0.0425(15) Uani 1 1 d . . . . .
H6EA H 0.144336 0.807847 0.776061 0.051 Uiso 1 1 calc R . . . .
H6EB H 0.093639 0.769525 0.800318 0.051 Uiso 1 1 calc R . . . .
O1F O 0.35558(19) 0.61185(18) 0.65434(17) 0.0331(9) Uani 1 1 d . . . . .
O2F O 0.3148(2) 0.5183(2) 0.5934(2) 0.0467(12) Uani 1 1 d . . . . .
O3F O 0.1950(2) 0.5432(2) 0.61232(19) 0.0389(10) Uani 1 1 d . . . . .
O5F O 0.3148(2) 0.57475(19) 0.73374(17) 0.0360(9) Uani 1 1 d . . . . .
O6F O 0.2964(2) 0.6494(3) 0.8231(2) 0.0498(12) Uani 1 1 d . . . . .
H6F H 0.293978 0.689533 0.820016 0.075 Uiso 1 1 d R . . . .
C1F C 0.3370(3) 0.5622(3) 0.6818(3) 0.0368(14) Uani 1 1 d . . . . .
H1F H 0.370433 0.536040 0.686459 0.044 Uiso 1 1 calc R . . . .
C2F C 0.2928(3) 0.5325(3) 0.6459(3) 0.0386(14) Uani 1 1 d . . . . .
H2F H 0.280901 0.496414 0.664721 0.046 Uiso 1 1 calc R . . . .
C3F C 0.2404(3) 0.5710(3) 0.6406(2) 0.0333(13) Uani 1 1 d . . . . .
H3F H 0.251569 0.605713 0.619146 0.040 Uiso 1 1 calc R . . . .
C4F C 0.2198(3) 0.5900(3) 0.6969(3) 0.0326(12) Uani 1 1 d . . . . .
H4F H 0.201628 0.557158 0.716504 0.039 Uiso 1 1 calc R . . . .
C5F C 0.2685(3) 0.6148(3) 0.7322(3) 0.0355(13) Uani 1 1 d . . . . .
H5F H 0.281972 0.651498 0.715644 0.043 Uiso 1 1 calc R . . . .
C6F C 0.2506(3) 0.6248(3) 0.7907(3) 0.0436(16) Uani 1 1 d . . . . .
H6FA H 0.217343 0.650944 0.791282 0.052 Uiso 1 1 calc R . . . .
H6FB H 0.238645 0.588179 0.807388 0.052 Uiso 1 1 calc R . . . .
P1 P 0.31612(9) 0.79991(9) 0.77869(8) 0.0503(5) Uani 1 1 d . . . . .
O1 O 0.2858(4) 0.7693(4) 0.7258(3) 0.063(2) Uani 0.75 1 d . . . B 1
O1' O 0.3027(15) 0.8197(9) 0.7120(9) 0.074(9) Uani 0.25 1 d . . . B 2
O2 O 0.3785(3) 0.7901(3) 0.7794(3) 0.0580(14) Uani 1 1 d . . . . .
O3 O 0.3001(3) 0.8608(3) 0.7857(5) 0.103(3) Uani 1 1 d . . . . .
O4 O 0.2832(3) 0.7610(3) 0.8197(4) 0.086(2) Uani 1 1 d . . . . .
C1 C 0.3002(3) 0.7853(4) 0.6730(3) 0.0476(17) Uani 1 1 d . . . . .
H1AA H 0.341598 0.778936 0.667714 0.057 Uiso 0.75 1 calc R . . B 1
H1AB H 0.292897 0.826655 0.668852 0.057 Uiso 0.75 1 calc R . . B 1
H1BC H 0.275881 0.753437 0.686057 0.057 Uiso 0.25 1 calc R . . B 2
H1BD H 0.339150 0.769421 0.669137 0.057 Uiso 0.25 1 calc R . . B 2
C2 C 0.2704(6) 0.7559(6) 0.6315(5) 0.062(3) Uani 0.75 1 d . . . B 1
H2G H 0.229268 0.762649 0.638183 0.075 Uiso 0.75 1 calc R . . B 1
H2H H 0.277155 0.714723 0.637724 0.075 Uiso 0.75 1 calc R . . B 1
C2' C 0.282(2) 0.7973(18) 0.6196(17) 0.069(10) Uani 0.25 1 d . . . B 2
H2'A H 0.241914 0.810345 0.624475 0.083 Uiso 0.25 1 calc R . . B 2
H2'B H 0.303640 0.831825 0.609201 0.083 Uiso 0.25 1 calc R . . B 2
C3 C 0.2802(5) 0.7663(6) 0.5729(4) 0.078(3) Uani 1 1 d . . . . .
H3AA H 0.273950 0.807721 0.567606 0.093 Uiso 0.75 1 calc R . . B 1
H3AB H 0.321484 0.759803 0.567094 0.093 Uiso 0.75 1 calc R . . B 1
H3BC H 0.301550 0.732638 0.586366 0.093 Uiso 0.25 1 calc R . . B 2
H3BD H 0.309030 0.788120 0.551830 0.093 Uiso 0.25 1 calc R . . B 2
C4 C 0.2530(8) 0.7398(7) 0.5278(5) 0.102(4) Uani 1 1 d . . . . .
H4G H 0.258863 0.698476 0.533957 0.122 Uiso 1 1 calc R . . . .
H4H H 0.211780 0.746626 0.534089 0.122 Uiso 1 1 calc R . . . .
K1 K 0.2215(2) 1.1118(2) 0.46474(16) 0.0990(14) Uani 0.6667 1 d . . . C 1
K3 K 0.4665(4) 1.0044(2) 0.4175(2) 0.135(4) Uani 0.5 1 d . . . D 1
O1W O 0.6053(7) 0.8176(9) 0.4867(8) 0.097(5) Uani 0.5 1 d . . . E 1
O2W O 0.3571(5) 0.4162(4) 0.5541(4) 0.085(3) Uani 0.75 1 d . . . F 1
O3W O 0.482(2) 0.4879(9) 0.565(2) 0.29(3) Uani 0.5 1 d . . . G 1
O5W O 0.4604(5) 0.9525(5) 0.8089(4) 0.050(2) Uani 0.5 1 d . U . H 1
O6W O 0.4016(12) 0.8921(9) 0.9374(9) 0.110(7) Uani 0.5 1 d . U . I 1
O7W O 0.1657(10) 0.9023(7) 0.8973(7) 0.106(7) Uani 0.5 1 d . . . J 1
O8W O 0.1047(10) 0.7474(11) 1.0229(12) 0.131(8) Uani 0.5 1 d . . . K 1
O9W O 0.2823(11) 0.7680(16) 0.9332(8) 0.152(12) Uani 0.5 1 d . . . L 1
O10W O 0.040(2) 1.0269(17) 0.6488(18) 0.122(16) Uani 0.25 1 d . . . M 1
O12W O 0.115(2) 1.0486(13) 0.5294(9) 0.190(19) Uani 0.5 1 d . . . C 1
O30W O 0.000000 1.000000 0.8240(12) 0.22(3) Uani 0.5 2 d S T P N 1
K2 K -0.0593(4) 0.8408(5) 0.6147(4) 0.100(3) Uani 0.3333 1 d . . . O 2
O4W O 0.4997(5) 1.0281(5) 0.7333(4) 0.052(2) Uani 0.5 1 d . . . P 2
O11W O 0.0513(8) 0.9946(7) 0.7263(7) 0.170(6) Uani 1 1 d . . . Q 2
O13W O 0.6457(12) 0.7552(9) 0.4034(8) 0.128(9) Uani 0.5 1 d . . . R 2
O14W O 0.3682(19) 0.3777(11) 0.5151(8) 0.091(12) Uani 0.25 1 d . . . S 2
O15W O 0.0892(6) 0.9038(5) 0.8309(6) 0.075(4) Uani 0.5 1 d . . . T 2
O17W O 0.2600(6) 0.7612(7) 0.9872(5) 0.073(5) Uani 0.5 1 d . . . U 2
O18W O -0.1136(5) 0.9329(5) 0.6559(5) 0.067(4) Uani 0.5 1 d . . . O 2
O19W O 0.4340(12) 0.8876(17) 0.9513(12) 0.177(17) Uani 0.5 1 d . . . V 2
O20W O 0.149(2) 1.0771(14) 0.483(2) 0.29(3) Uani 0.5 1 d . U . W 2
O21W O 0.043(3) 1.010(2) 0.5505(13) 0.30(4) Uani 0.5 1 d . . . X 2
O26W O 0.3726(3) 1.1343(4) 0.6242(3) 0.0565(19) Uani 0.75 1 d . . . Y 2
O29W O 0.1478(6) 0.7838(10) 0.9370(5) 0.097(6) Uani 0.5 1 d . . . Z 2
O31W O 0.469(3) 1.0368(12) 0.3873(9) 0.27(3) Uani 0.5 1 d . U . A 2
O32W O 0.6719(15) 0.8583(16) 0.5298(14) 0.090(9) Uiso 0.25 1 d . . . B 2
O23W O 0.2488(11) 0.6509(7) 0.9309(6) 0.104(7) Uani 0.5 1 d . . . C 3
O24W O 0.4099(15) 0.4377(16) 0.5291(15) 0.090(9) Uiso 0.25 1 d . . . D 3
O25W O 0.3171(16) 0.6259(16) 0.9378(15) 0.173(12) Uiso 0.5 1 d . U . E 4
O27W O 0.4306(3) 0.7976(4) 0.8823(3) 0.085(2) Uani 1 1 d . . . . .
O28W O 0.3507(5) 0.9475(5) 0.8381(5) 0.129(4) Uani 1 1 d . . . . .


_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
O1A C1A 1.405(8) . ?
O1A C4B 1.433(8) . ?
O2A C2A 1.420(8) . ?
O3A C3A 1.421(8) . ?
O5A C1A 1.417(8) . ?
O5A C5A 1.438(8) . ?
O6A C6A 1.427(8) . ?
O6A K2 2.788(10) 6_566 ?
C1A H1A 1.0000 . ?
C1A C2A 1.532(9) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.516(9) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.519(8) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.542(9) . ?
C4A O1F 1.421(8) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.510(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A K2 3.449(12) 6_566 ?
O1B C1B 1.424(8) . ?
O1B C4C 1.433(8) . ?
O2B C2B 1.404(9) . ?
O2B K3 2.687(8) . ?
O2B K3 3.033(7) 2_675 ?
O3B C3B 1.424(8) . ?
O5B C1B 1.414(8) . ?
O5B C5B 1.438(8) . ?
O6B H6B 1.0023 . ?
O6B C6B 1.428(8) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.529(9) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.517(10) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.522(9) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.536(9) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.517(9) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O1C C1C 1.408(8) . ?
O1C C4D 1.426(8) . ?
O2C C2C 1.410(8) . ?
O2C K1 2.953(7) . ?
O3C C3C 1.427(8) . ?
O3C K3 3.406(10) . ?
O5C C1C 1.421(8) . ?
O5C C5C 1.453(8) . ?
O6C C6C 1.435(12) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.515(10) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.535(9) . ?
C2C K1 3.467(8) . ?
C3C H3C 1.0000 . ?
C3C C4C 1.513(9) . ?
C4C H4C 1.0000 . ?
C4C C5C 1.531(9) . ?
C5C H5C 1.0000 . ?
C5C C6C 1.485(10) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
O1D C1D 1.396(8) . ?
O1D C4E 1.435(8) . ?
O2D C2D 1.429(8) . ?
O2D K2 2.649(10) . ?
O3D C3D 1.416(9) . ?
O5D C1D 1.406(8) . ?
O5D C5D 1.448(8) . ?
O6D H6D 0.85(3) . ?
O6D C6D 1.419(9) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.526(10) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.510(10) . ?
C3D H3D 1.0000 . ?
C3D C4D 1.522(9) . ?
C4D H4D 1.0000 . ?
C4D C5D 1.540(10) . ?
C5D H5D 1.0000 . ?
C5D C6D 1.497(9) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
O1E C1E 1.400(8) . ?
O1E C4F 1.429(8) . ?
O2E C2E 1.414(8) . ?
O2E K3 2.789(7) 8_666 ?
O3E C3E 1.430(8) . ?
O5E C1E 1.422(8) . ?
O5E C5E 1.428(9) . ?
O6E H6E 0.8221 . ?
O6E C6E 1.414(9) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.514(9) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.527(9) . ?
C3E H3E 1.0000 . ?
C3E C4E 1.531(9) . ?
C4E H4E 1.0000 . ?
C4E C5E 1.515(10) . ?
C5E H5E 1.0000 . ?
C5E C6E 1.535(9) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
O1F C1F 1.410(8) . ?
O2F C2F 1.415(8) . ?
O3F C3F 1.425(8) . ?
O5F C1F 1.396(8) . ?
O5F C5F 1.435(8) . ?
O6F H6F 0.9462 . ?
O6F C6F 1.451(9) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.522(9) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.528(10) . ?
C3F H3F 1.0000 . ?
C3F C4F 1.516(9) . ?
C4F H4F 1.0000 . ?
C4F C5F 1.542(9) . ?
C5F H5F 1.0000 . ?
C5F C6F 1.500(9) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
P1 O1 1.633(8) . ?
P1 O1' 1.71(2) . ?
P1 O2 1.479(7) . ?
P1 O3 1.486(8) . ?
P1 O4 1.554(9) . ?
O1 C1 1.377(11) . ?
O1' C1 1.24(2) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C2 1.407(15) . ?
C1 C2' 1.40(4) . ?
C2 H2G 0.9900 . ?
C2 H2H 0.9900 . ?
C2 C3 1.462(15) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C2' C3 1.35(4) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.409(18) . ?
C4 C4 1.37(3) 8_666 ?
C4 H4G 0.9900 . ?
C4 H4H 0.9900 . ?
K1 K1 4.017(9) 7_466 ?
K1 O9W 2.82(2) 4_464 ?
K1 O12W 3.30(5) . ?
K1 O27W 2.859(11) 4_464 ?
K3 K3 1.582(19) 2_675 ?
K3 O5W 2.781(11) 4_464 ?
K3 O5W 3.407(13) 3_654 ?
K3 O6W 2.85(3) 4_464 ?
O1W O8W 1.54(3) 6_566 ?
O2W O7W 1.34(2) 5_546 ?
O3W O3W 1.01(8) 2_665 ?
K2 O18W 2.695(17) . ?
K2 O20W 2.42(5) 8_666 ?
K2 O27W 3.254(15) 6_466 ?
O4W O4W 1.32(2) 2_675 ?
O14W O14W 0.80(4) 7_556 ?
O17W O17W 0.94(3) 8_667 ?
O24W O24W 1.69(7) 7_556 ?

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
C1A O1A C4B 118.8(5) . . ?
C1A O5A C5A 112.8(5) . . ?
C6A O6A K2 105.2(5) . 6_566 ?
O1A C1A O5A 112.2(5) . . ?
O1A C1A H1A 109.6 . . ?
O1A C1A C2A 106.6(5) . . ?
O5A C1A H1A 109.6 . . ?
O5A C1A C2A 109.3(5) . . ?
C2A C1A H1A 109.6 . . ?
O2A C2A C1A 111.1(5) . . ?
O2A C2A H2A 108.0 . . ?
O2A C2A C3A 111.9(5) . . ?
C1A C2A H2A 108.0 . . ?
C3A C2A C1A 109.6(5) . . ?
C3A C2A H2A 108.0 . . ?
O3A C3A C2A 110.9(5) . . ?
O3A C3A H3A 109.2 . . ?
O3A C3A C4A 108.0(5) . . ?
C2A C3A H3A 109.2 . . ?
C2A C3A C4A 110.3(5) . . ?
C4A C3A H3A 109.2 . . ?
C3A C4A H4A 109.6 . . ?
C3A C4A C5A 110.5(5) . . ?
C5A C4A H4A 109.6 . . ?
O1F C4A C3A 106.4(5) . . ?
O1F C4A H4A 109.6 . . ?
O1F C4A C5A 111.0(5) . . ?
O5A C5A C4A 110.0(5) . . ?
O5A C5A H5A 109.5 . . ?
O5A C5A C6A 107.1(5) . . ?
C4A C5A H5A 109.5 . . ?
C6A C5A C4A 111.1(5) . . ?
C6A C5A H5A 109.5 . . ?
O6A C6A C5A 112.7(6) . . ?
O6A C6A H6AA 109.1 . . ?
O6A C6A H6AB 109.1 . . ?
O6A C6A K2 51.3(4) . 6_566 ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C5A C6A K2 163.9(5) . 6_566 ?
H6AA C6A H6AB 107.8 . . ?
K2 C6A H6AA 78.5 6_566 . ?
K2 C6A H6AB 81.0 6_566 . ?
C1B O1B C4C 119.2(5) . . ?
C2B O2B K3 142.8(5) . . ?
C2B O2B K3 119.9(4) . 2_675 ?
K3 O2B K3 31.4(4) . 2_675 ?
C1B O5B C5B 113.3(5) . . ?
C6B O6B H6B 113.8 . . ?
O1B C1B H1B 109.8 . . ?
O1B C1B C2B 105.8(5) . . ?
O5B C1B O1B 110.3(5) . . ?
O5B C1B H1B 109.8 . . ?
O5B C1B C2B 111.2(5) . . ?
C2B C1B H1B 109.8 . . ?
O2B C2B C1B 110.0(6) . . ?
O2B C2B H2B 108.2 . . ?
O2B C2B C3B 113.1(6) . . ?
C1B C2B H2B 108.2 . . ?
C3B C2B C1B 109.0(5) . . ?
C3B C2B H2B 108.2 . . ?
O3B C3B C2B 112.4(6) . . ?
O3B C3B H3B 108.1 . . ?
O3B C3B C4B 109.0(5) . . ?
C2B C3B H3B 108.1 . . ?
C2B C3B C4B 111.0(5) . . ?
C4B C3B H3B 108.1 . . ?
O1A C4B C3B 106.2(5) . . ?
O1A C4B H4B 110.1 . . ?
O1A C4B C5B 109.0(5) . . ?
C3B C4B H4B 110.1 . . ?
C3B C4B C5B 111.3(5) . . ?
C5B C4B H4B 110.1 . . ?
O5B C5B C4B 109.5(5) . . ?
O5B C5B H5B 109.4 . . ?
O5B C5B C6B 106.0(5) . . ?
C4B C5B H5B 109.4 . . ?
C6B C5B C4B 113.2(5) . . ?
C6B C5B H5B 109.4 . . ?
O6B C6B C5B 111.4(5) . . ?
O6B C6B H6BA 109.3 . . ?
O6B C6B H6BB 109.3 . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?
C1C O1C C4D 118.9(5) . . ?
C2C O2C K1 99.0(4) . . ?
C3C O3C K3 149.9(4) . . ?
C1C O5C C5C 113.3(5) . . ?
O1C C1C O5C 111.4(5) . . ?
O1C C1C H1C 109.1 . . ?
O1C C1C C2C 108.5(5) . . ?
O5C C1C H1C 109.0 . . ?
O5C C1C C2C 109.7(6) . . ?
C2C C1C H1C 109.0 . . ?
O2C C2C C1C 111.1(6) . . ?
O2C C2C H2C 108.8 . . ?
O2C C2C C3C 110.9(5) . . ?
O2C C2C K1 57.3(3) . . ?
C1C C2C H2C 108.8 . . ?
C1C C2C C3C 108.5(5) . . ?
C1C C2C K1 119.4(4) . . ?
C3C C2C H2C 108.8 . . ?
C3C C2C K1 131.8(4) . . ?
K1 C2C H2C 52.0 . . ?
O3C C3C C2C 112.4(5) . . ?
O3C C3C H3C 109.2 . . ?
O3C C3C C4C 106.9(5) . . ?
C2C C3C H3C 109.2 . . ?
C4C C3C C2C 109.9(5) . . ?
C4C C3C H3C 109.2 . . ?
O1B C4C C3C 105.0(5) . . ?
O1B C4C H4C 110.0 . . ?
O1B C4C C5C 108.3(5) . . ?
C3C C4C H4C 110.0 . . ?
C3C C4C C5C 113.2(5) . . ?
C5C C4C H4C 110.0 . . ?
O5C C5C C4C 108.6(5) . . ?
O5C C5C H5C 109.0 . . ?
O5C C5C C6C 106.3(5) . . ?
C4C C5C H5C 109.0 . . ?
C6C C5C C4C 114.7(6) . . ?
C6C C5C H5C 109.0 . . ?
O6C C6C C5C 110.8(7) . . ?
O6C C6C H6CA 109.5 . . ?
O6C C6C H6CB 109.5 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 108.1 . . ?
C1D O1D C4E 119.3(5) . . ?
C2D O2D K2 104.9(5) . . ?
C1D O5D C5D 113.2(5) . . ?
C6D O6D H6D 109.3 . . ?
O1D C1D O5D 111.7(5) . . ?
O1D C1D H1D 109.3 . . ?
O1D C1D C2D 108.3(5) . . ?
O5D C1D H1D 109.3 . . ?
O5D C1D C2D 108.8(6) . . ?
C2D C1D H1D 109.3 . . ?
O2D C2D C1D 110.0(6) . . ?
O2D C2D H2D 108.9 . . ?
O2D C2D C3D 109.8(6) . . ?
C1D C2D H2D 108.9 . . ?
C3D C2D C1D 110.4(6) . . ?
C3D C2D H2D 108.9 . . ?
O3D C3D C2D 111.6(6) . . ?
O3D C3D H3D 108.9 . . ?
O3D C3D C4D 108.3(6) . . ?
C2D C3D H3D 108.9 . . ?
C2D C3D C4D 110.2(6) . . ?
C4D C3D H3D 108.9 . . ?
O1C C4D C3D 106.6(5) . . ?
O1C C4D H4D 109.7 . . ?
O1C C4D C5D 110.6(5) . . ?
C3D C4D H4D 109.7 . . ?
C3D C4D C5D 110.4(6) . . ?
C5D C4D H4D 109.7 . . ?
O5D C5D C4D 108.5(5) . . ?
O5D C5D H5D 109.7 . . ?
O5D C5D C6D 106.3(5) . . ?
C4D C5D H5D 109.7 . . ?
C6D C5D C4D 112.9(6) . . ?
C6D C5D H5D 109.7 . . ?
O6D C6D C5D 111.7(6) . . ?
O6D C6D H6DA 109.3 . . ?
O6D C6D H6DB 109.3 . . ?
C5D C6D H6DA 109.3 . . ?
C5D C6D H6DB 109.3 . . ?
H6DA C6D H6DB 107.9 . . ?
C1E O1E C4F 120.9(5) . . ?
C2E O2E K3 131.8(4) . 8_666 ?
C1E O5E C5E 113.0(5) . . ?
C6E O6E H6E 99.1 . . ?
O1E C1E O5E 111.3(5) . . ?
O1E C1E H1E 109.5 . . ?
O1E C1E C2E 106.7(5) . . ?
O5E C1E H1E 109.5 . . ?
O5E C1E C2E 110.3(6) . . ?
C2E C1E H1E 109.5 . . ?
O2E C2E C1E 110.8(6) . . ?
O2E C2E H2E 108.7 . . ?
O2E C2E C3E 111.7(5) . . ?
C1E C2E H2E 108.7 . . ?
C1E C2E C3E 108.1(5) . . ?
C3E C2E H2E 108.7 . . ?
O3E C3E C2E 111.0(5) . . ?
O3E C3E H3E 108.3 . . ?
O3E C3E C4E 109.9(5) . . ?
C2E C3E H3E 108.3 . . ?
C2E C3E C4E 111.0(5) . . ?
C4E C3E H3E 108.3 . . ?
O1D C4E C3E 105.3(5) . . ?
O1D C4E H4E 109.7 . . ?
O1D C4E C5E 111.1(5) . . ?
C3E C4E H4E 109.7 . . ?
C5E C4E C3E 111.4(6) . . ?
C5E C4E H4E 109.7 . . ?
O5E C5E C4E 110.0(5) . . ?
O5E C5E H5E 109.5 . . ?
O5E C5E C6E 106.1(5) . . ?
C4E C5E H5E 109.5 . . ?
C4E C5E C6E 112.3(6) . . ?
C6E C5E H5E 109.5 . . ?
O6E C6E C5E 111.8(6) . . ?
O6E C6E H6EA 109.3 . . ?
O6E C6E H6EB 109.3 . . ?
C5E C6E H6EA 109.3 . . ?
C5E C6E H6EB 109.3 . . ?
H6EA C6E H6EB 107.9 . . ?
C1F O1F C4A 119.2(5) . . ?
C1F O5F C5F 113.3(4) . . ?
C6F O6F H6F 107.8 . . ?
O1F C1F H1F 108.5 . . ?
O1F C1F C2F 108.5(5) . . ?
O5F C1F O1F 111.6(5) . . ?
O5F C1F H1F 108.5 . . ?
O5F C1F C2F 111.1(6) . . ?
C2F C1F H1F 108.5 . . ?
O2F C2F C1F 112.0(6) . . ?
O2F C2F H2F 108.3 . . ?
O2F C2F C3F 110.8(5) . . ?
C1F C2F H2F 108.3 . . ?
C1F C2F C3F 109.0(5) . . ?
C3F C2F H2F 108.3 . . ?
O3F C3F C2F 111.7(5) . . ?
O3F C3F H3F 108.4 . . ?
O3F C3F C4F 109.3(5) . . ?
C2F C3F H3F 108.4 . . ?
C4F C3F C2F 110.7(5) . . ?
C4F C3F H3F 108.4 . . ?
O1E C4F C3F 104.6(5) . . ?
O1E C4F H4F 109.9 . . ?
O1E C4F C5F 110.5(5) . . ?
C3F C4F H4F 109.9 . . ?
C3F C4F C5F 112.1(5) . . ?
C5F C4F H4F 109.9 . . ?
O5F C5F C4F 109.2(5) . . ?
O5F C5F H5F 109.5 . . ?
O5F C5F C6F 106.8(5) . . ?
C4F C5F H5F 109.5 . . ?
C6F C5F C4F 112.2(6) . . ?
C6F C5F H5F 109.5 . . ?
O6F C6F C5F 111.6(6) . . ?
O6F C6F H6FA 109.3 . . ?
O6F C6F H6FB 109.3 . . ?
C5F C6F H6FA 109.3 . . ?
C5F C6F H6FB 109.3 . . ?
H6FA C6F H6FB 108.0 . . ?
O2 P1 O1 111.7(4) . . ?
O2 P1 O1' 103.6(12) . . ?
O2 P1 O3 113.4(4) . . ?
O2 P1 O4 113.0(4) . . ?
O3 P1 O1 113.7(5) . . ?
O3 P1 O1' 78.6(9) . . ?
O3 P1 O4 111.4(6) . . ?
O4 P1 O1 91.7(5) . . ?
O4 P1 O1' 132.3(10) . . ?
C1 O1 P1 120.4(7) . . ?
C1 O1' P1 123.5(17) . . ?
O1 C1 H1AA 108.6 . . ?
O1 C1 H1AB 108.6 . . ?
O1 C1 C2 114.5(9) . . ?
O1' C1 H1BC 105.8 . . ?
O1' C1 H1BD 105.8 . . ?
O1' C1 C2' 126(2) . . ?
H1AA C1 H1AB 107.6 . . ?
H1BC C1 H1BD 106.2 . . ?
C2 C1 H1AA 108.6 . . ?
C2 C1 H1AB 108.6 . . ?
C2' C1 H1BC 105.8 . . ?
C2' C1 H1BD 105.8 . . ?
C1 C2 H2G 106.7 . . ?
C1 C2 H2H 106.7 . . ?
C1 C2 C3 122.7(12) . . ?
H2G C2 H2H 106.6 . . ?
C3 C2 H2G 106.7 . . ?
C3 C2 H2H 106.7 . . ?
C1 C2' H2'A 104.0 . . ?
C1 C2' H2'B 104.0 . . ?
H2'A C2' H2'B 105.4 . . ?
C3 C2' C1 133(3) . . ?
C3 C2' H2'A 104.0 . . ?
C3 C2' H2'B 104.0 . . ?
C2 C3 H3AA 105.4 . . ?
C2 C3 H3AB 105.4 . . ?
C2' C3 H3BC 97.8 . . ?
C2' C3 H3BD 97.8 . . ?
C2' C3 C4 155(2) . . ?
H3AA C3 H3AB 106.0 . . ?
H3BC C3 H3BD 103.7 . . ?
C4 C3 C2 127.7(13) . . ?
C4 C3 H3AA 105.4 . . ?
C4 C3 H3AB 105.4 . . ?
C4 C3 H3BC 97.8 . . ?
C4 C3 H3BD 97.8 . . ?
C3 C4 H4G 104.5 . . ?
C3 C4 H4H 104.5 . . ?
C4 C4 C3 131(2) 8_666 . ?
C4 C4 H4G 104.5 8_666 . ?
C4 C4 H4H 104.5 8_666 . ?
H4G C4 H4H 105.7 . . ?
O2C K1 C2C 23.69(15) . . ?
O2C K1 K1 118.59(18) . 7_466 ?
O2C K1 O12W 56.4(4) . . ?
C2C K1 K1 116.37(19) . 7_466 ?
O9W K1 O2C 154.7(8) 4_464 . ?
O9W K1 C2C 133.8(7) 4_464 . ?
O9W K1 K1 78.5(7) 4_464 7_466 ?
O9W K1 O12W 144.8(8) 4_464 . ?
O9W K1 O27W 82.7(7) 4_464 4_464 ?
O12W K1 C2C 68.8(4) . . ?
O12W K1 K1 66.4(4) . 7_466 ?
O27W K1 O2C 83.7(2) 4_464 . ?
O27W K1 C2C 86.4(2) 4_464 . ?
O27W K1 K1 156.9(2) 4_464 7_466 ?
O27W K1 O12W 130.5(4) 4_464 . ?
O2B K3 O2B 104.4(3) . 2_675 ?
O2B K3 O3C 112.1(2) 2_675 . ?
O2B K3 O3C 56.5(2) . . ?
O2B K3 O2E 67.3(2) . 8_666 ?
O2B K3 O5W 106.7(3) 2_675 3_654 ?
O2B K3 O5W 103.5(3) . 3_654 ?
O2B K3 O5W 142.0(3) . 4_464 ?
O2B K3 O6W 119.9(6) . 4_464 ?
O2E K3 O2B 171.3(3) 8_666 2_675 ?
O2E K3 O3C 61.4(2) 8_666 . ?
O2E K3 O5W 78.8(3) 8_666 3_654 ?
O2E K3 O6W 105.7(5) 8_666 4_464 ?
K3 K3 O2B 62.1(3) 2_675 2_675 ?
K3 K3 O2B 86.5(4) 2_675 . ?
K3 K3 O3C 141.1(3) 2_675 . ?
K3 K3 O2E 118.5(5) 2_675 8_666 ?
K3 K3 O5W 99.0(3) 2_675 4_464 ?
K3 K3 O5W 53.7(3) 2_675 3_654 ?
K3 K3 O6W 135.1(6) 2_675 4_464 ?
O5W K3 O2B 111.4(3) 4_464 2_675 ?
O5W K3 O3C 139.6(3) 3_654 . ?
O5W K3 O3C 117.3(3) 4_464 . ?
O5W K3 O2E 77.3(3) 4_464 8_666 ?
O5W K3 O5W 54.7(4) 4_464 3_654 ?
O5W K3 O6W 82.0(5) 4_464 4_464 ?
O6W K3 O2B 75.6(4) 4_464 2_675 ?
O6W K3 O3C 67.9(5) 4_464 . ?
O6W K3 O5W 134.9(6) 4_464 3_654 ?
K3 O5W K3 27.3(3) 3_655 4_465 ?
O6A K2 C6A 23.53(18) 6_466 6_466 ?
O6A K2 O27W 68.3(3) 6_466 6_466 ?
O2D K2 O6A 102.8(4) . 6_466 ?
O2D K2 C6A 110.9(3) . 6_466 ?
O2D K2 O18W 124.5(5) . . ?
O2D K2 O27W 94.3(4) . 6_466 ?
O18W K2 O27W 139.1(4) . 6_466 ?
O20W K2 O2D 81.3(7) 8_666 . ?
O20W K2 O18W 101.9(9) 8_666 . ?
O20W K2 O27W 96.0(13) 8_666 6_466 ?
O27W K2 C6A 90.1(3) 6_466 6_466 ?
K1 O27W K2 52.2(3) 3_655 6_566 ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(4)
2 0.08(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_hv300620_c9_0m
_database_code_depnum_ccdc_archive 'CCDC 2114961'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 O8 P2, 2 (C36 H60 O30), 28.5 (H2 O), 4K '
_chemical_formula_sum            'C81 H195 K4 O96.50 P2'
_chemical_formula_weight         2931.70
_chemical_absolute_configuration syn
_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'
K K 0.3868 1.0657 '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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   23.5333(18)
_cell_length_b                   23.5333(18)
_cell_length_c                   24.406(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13516(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.24
_cell_measurement_theta_min      3.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.430
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0530 before and 0.0446 after correction. The Ratio of minimum to maximum transmission is 0.8623. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6236
_exptl_crystal_recrystallization_method 'recystallization from solvent'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.931
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      150
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9071
_reflns_number_total             9712
_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       'Bruker APEX3'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker APX3'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2548
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(4)
 0.02(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 C1-C2
 1.5 with sigma of 0.02
 C4-C5
 1.54 with sigma of 0.02
 C2-C4
 2.45 with sigma of 0.04
 C2-C1 \\sim C2P-C1 \\sim C3P-C2P \\sim C2-C3 \\sim C4-C3 \\sim C3P-C4P \\sim
C5P-C4P
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C3 \\sim C3P: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C4 \\sim C5 \\sim C5P \\sim C4P \\sim C3 \\sim C3P: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O12W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O13W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C1, C2P, C3P, C4P, C5P, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: P1A(0.667) O1B(0.33333) O1(0.667) O4B(0.33333) O4(0.667) H2B(0.5)
 K1(0.5) O17W(0.5) P1B(0.33333) C2P(0.5) C4P(0.5) C5P(0.25) C3P(0.5) C5(0.25)
 C2(0.5) C3(0.5) C4(0.5) K3(0.16667) O9W(0.25) O13W(0.5) O14W(0.5) O26W(0.75)
 O8W(0.75) K2(0.5) O30W(0.5) O5W(0.5) O16W(0.5) O22W(0.25) O11W(0.5) O10W(0.5)
 K3B(0.33333) O2W(0.5) O7W(0.5) O21W(0.5) O12W(0.5) O19W(0.25) O15W(0.5)
 O6W(0.25) O18W(0.25) O16X(0.5) O33W(0.5)
7.a Ternary CH refined with riding coordinates:
 C1E(H1E), C1B(H1B), C1F(H1F), C1C(H1C), C1A(H1A), C1D(H1D), C2E(H2EA),
 C2A(H2AA), C2F(H2F), C2B(H2BA), C2C(H2C), C3D(H3DA), C3E(H3EA), C3C(H3CA),
 C3B(H3B), C3F(H3FA), C3A(H3AA), C4D(H4D), C4B(H4B), C4F(H4F), C2AA(H2AB),
 C4C(H4C), C5B(H5B), C3AA(H3AB), C5C(H5C), C5F(H5F), C5E(H5E), C5D(H5D)
7.b Secondary CH2 refined with riding coordinates:
 C6C(H6CA,H6CB), C6D(H6DA,H6DB), C6B(H6BA,H6BB), C6E(H6EA,H6EB), C6A(H6AA,
 H6AB), C6F(H6FA,H6FB)
7.c Idealised tetrahedral OH refined as rotating group:
 O2B(H2B), O2A(H2A), O2E(H2E), O3D(H3D), O3C(H3C), O3F(H3F), O3A(H3A),
 O3E(H3E), O6C(H6C), O6B(H6B), O6F(H6F)
;
_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
P1A P 0.3153(3) 0.1948(3) 0.2262(2) 0.0530(14) Uani 0.667 1 d . . . A 1
O1B O 0.2871(8) 0.2258(9) 0.2693(9) 0.075(5) Uani 0.3333 1 d . . . A 2
O1 O 0.2965(5) 0.1795(4) 0.2862(5) 0.081(3) Uani 0.667 1 d . . . A 1
O8BA O 0.3765(3) 0.2073(3) 0.2193(3) 0.0692(16) Uani 1 1 d . . . . .
O3 O 0.2976(3) 0.1394(3) 0.1951(4) 0.087(2) Uani 1 1 d . . . . .
O4B O 0.2819(8) 0.2447(9) 0.1713(10) 0.059(5) Uani 0.3333 1 d . . . A 2
O4 O 0.2785(5) 0.2425(5) 0.2063(7) 0.080(3) Uani 0.667 1 d . . . A 1
C1 C 0.3023(5) 0.2189(5) 0.3248(6) 0.091(3) Uani 1 1 d D U . . .
O0AA O 0.46397(18) 0.2527(2) 0.39906(19) 0.0420(10) Uani 1 1 d . . . . .
O1F O 0.1788(2) 0.3667(2) 0.31587(18) 0.0436(11) Uani 1 1 d . . . . .
O1E O 0.1160(2) 0.2006(2) 0.3359(2) 0.0487(12) Uani 1 1 d . . . . .
O1A O 0.35566(19) 0.38943(19) 0.34732(19) 0.0418(10) Uani 1 1 d . . . . .
O1C O 0.39817(19) 0.08658(19) 0.42139(19) 0.0422(10) Uani 1 1 d . . . . .
O1D O 0.2240(2) 0.06268(19) 0.3909(2) 0.0444(10) Uani 1 1 d . . . . .
O2F O 0.0822(3) 0.3970(2) 0.3747(2) 0.0565(13) Uani 1 1 d . . . . .
O2C O 0.4622(3) 0.0895(3) 0.5167(2) 0.0655(15) Uani 1 1 d . . . . .
O2D O 0.2276(2) 0.0074(2) 0.4929(2) 0.0585(13) Uani 1 1 d . . . . .
O2B O 0.4943(3) 0.3323(3) 0.4789(2) 0.0573(13) Uani 1 1 d . . . . .
H2B H 0.463447 0.333303 0.496100 0.086 Uiso 0.5 1 calc GR . . B .
O2A O 0.3138(2) 0.4814(2) 0.4075(2) 0.0553(13) Uani 1 1 d . . . . .
H2A H 0.347112 0.493706 0.404236 0.083 Uiso 1 1 calc GR . . . .
O2E O 0.0488(3) 0.1593(3) 0.4201(2) 0.0583(13) Uani 1 1 d . . . . .
H2E H 0.048928 0.145613 0.451887 0.087 Uiso 1 1 calc GR . . . .
O3D O 0.3473(2) 0.0358(2) 0.51135(19) 0.0540(12) Uani 1 1 d . . . . .
H3D H 0.326033 0.045488 0.537362 0.081 Uiso 1 1 calc GR . . C .
O3C O 0.4933(2) 0.2093(3) 0.5022(2) 0.0578(13) Uani 1 1 d . . . . .
H3C H 0.528391 0.203160 0.503853 0.087 Uiso 1 1 calc GR . . . .
O3F O 0.0497(2) 0.2809(2) 0.3941(2) 0.0497(11) Uani 1 1 d . . . . .
H3F H 0.057862 0.249309 0.408079 0.074 Uiso 1 1 calc GR . . . .
O3A O 0.1952(2) 0.4562(2) 0.3893(2) 0.0500(11) Uani 1 1 d . . . . .
H3A H 0.165827 0.436317 0.385594 0.075 Uiso 1 1 calc GR . . . .
O3E O 0.1291(2) 0.0751(2) 0.4570(2) 0.0532(12) Uani 1 1 d . . . . .
H3E H 0.099143 0.055747 0.455927 0.080 Uiso 1 1 calc GR . . . .
O3B O 0.4111(2) 0.4158(2) 0.4446(2) 0.0555(13) Uani 1 1 d . . . . .
O5E O 0.1152(2) 0.1121(2) 0.2927(2) 0.0468(11) Uani 1 1 d . . . . .
O5F O 0.1227(2) 0.3269(2) 0.24721(18) 0.0472(11) Uani 1 1 d . . . . .
O5D O 0.2891(2) -0.0029(2) 0.35623(19) 0.0440(10) Uani 1 1 d . . . . .
O5B O 0.49264(19) 0.3149(2) 0.33013(19) 0.0453(11) Uani 1 1 d . . . . .
O5C O 0.4796(2) 0.1008(2) 0.36872(19) 0.0472(11) Uani 1 1 d . . . . .
O5A O 0.3149(2) 0.4256(2) 0.26810(18) 0.0466(11) Uani 1 1 d . . . . .
O6C O 0.4624(2) 0.1424(2) 0.25972(19) 0.0533(12) Uani 1 1 d . . . . .
H6C H 0.434256 0.160624 0.248036 0.080 Uiso 1 1 calc GR . . . .
O6A O 0.2963(3) 0.3515(3) 0.1804(2) 0.0661(15) Uani 1 1 d . . . . .
O6E O 0.1988(3) 0.0902(2) 0.2166(2) 0.0563(13) Uani 1 1 d . . . . .
O6B O 0.4483(2) 0.2972(2) 0.2226(2) 0.0562(13) Uani 1 1 d . . . . .
H6B H 0.424683 0.270678 0.226613 0.084 Uiso 1 1 calc GR . . . .
O6D O 0.4034(3) -0.0299(4) 0.3256(3) 0.087(2) Uani 1 1 d . . . . .
O6F O 0.1697(3) 0.2511(3) 0.1723(2) 0.0668(15) Uani 1 1 d . . . . .
H6F H 0.198486 0.229955 0.170756 0.100 Uiso 1 1 calc GR . . . .
C1E C 0.0855(3) 0.1494(3) 0.3290(3) 0.0445(15) Uani 1 1 d . . . . .
H1E H 0.047239 0.158101 0.313405 0.053 Uiso 1 1 calc R . . . .
C1B C 0.4998(3) 0.2981(3) 0.3850(3) 0.0449(15) Uani 1 1 d . . . . .
H1B H 0.540226 0.286652 0.391004 0.054 Uiso 1 1 calc R . . . .
C1F C 0.1259(3) 0.3674(3) 0.2895(3) 0.0449(15) Uani 1 1 d . . . . .
H1F H 0.118805 0.406141 0.274069 0.054 Uiso 1 1 calc R . . . .
C1C C 0.4582(3) 0.0799(4) 0.4187(3) 0.0500(16) Uani 1 1 d . . . . .
H1C H 0.467972 0.038744 0.422313 0.060 Uiso 1 1 calc R . . . .
C1A C 0.3371(3) 0.4390(3) 0.3202(3) 0.0468(16) Uani 1 1 d . . . . .
H1A H 0.369917 0.465611 0.315774 0.056 Uiso 1 1 calc R . . . .
C1D C 0.2466(3) 0.0069(3) 0.3953(3) 0.0437(15) Uani 1 1 d . . . . .
H1D H 0.215323 -0.021389 0.390142 0.052 Uiso 1 1 calc R . . . .
C2E C 0.0785(3) 0.1224(3) 0.3843(3) 0.0510(17) Uani 1 1 d . . . . .
H2EA H 0.055271 0.087090 0.379667 0.061 Uiso 1 1 calc R . . . .
C2A C 0.2919(3) 0.4670(3) 0.3551(3) 0.0463(16) Uani 1 1 d . . . . .
H2AA H 0.279642 0.502825 0.336461 0.056 Uiso 1 1 calc R . . . .
C2F C 0.0808(3) 0.3541(3) 0.3334(3) 0.0472(16) Uani 1 1 d . . . . .
H2F H 0.042465 0.354361 0.315778 0.057 Uiso 1 1 calc R . . . .
C2B C 0.4849(3) 0.3477(3) 0.4238(3) 0.0458(15) Uani 1 1 d . . . . .
H2BA H 0.510497 0.380270 0.414893 0.055 Uiso 1 1 calc R . . . .
C2C C 0.4822(3) 0.1123(3) 0.4672(3) 0.0503(16) Uani 1 1 d . . . . .
H2C H 0.524415 0.107932 0.466521 0.060 Uiso 1 1 calc R . . . .
C2D C 0.2706(3) 0.0011(3) 0.4526(3) 0.0442(15) Uani 1 1 d . . . . .
C3D C 0.3181(3) 0.0437(3) 0.4605(3) 0.0428(15) Uani 1 1 d . . . . .
H3DA H 0.301749 0.082944 0.459582 0.051 Uiso 1 1 calc R . . . .
C3E C 0.1350(3) 0.1057(3) 0.4080(3) 0.0478(16) Uani 1 1 d . . . . .
H3EA H 0.157134 0.141043 0.415670 0.057 Uiso 1 1 calc R . . . .
C3C C 0.4687(3) 0.1750(3) 0.4600(3) 0.0499(16) Uani 1 1 d . . . . .
H3CA H 0.426520 0.179446 0.462255 0.060 Uiso 1 1 calc R . . . .
C3B C 0.4242(3) 0.3664(3) 0.4134(3) 0.0430(15) Uani 1 1 d . . . . .
H3B H 0.397932 0.335056 0.424526 0.052 Uiso 1 1 calc R . . . .
C3F C 0.0920(3) 0.2961(3) 0.3557(3) 0.0449(15) Uani 1 1 d . . . . .
H3FA H 0.129236 0.297232 0.375391 0.054 Uiso 1 1 calc R . . . .
C3A C 0.2415(3) 0.4297(3) 0.3613(3) 0.0446(15) Uani 1 1 d . . . . .
H3AA H 0.253080 0.395248 0.382608 0.053 Uiso 1 1 calc R . . . .
C4D C 0.3624(3) 0.0381(3) 0.4150(3) 0.0433(15) Uani 1 1 d . . . . .
H4D H 0.384932 0.002431 0.420109 0.052 Uiso 1 1 calc R . . . .
C4B C 0.4152(3) 0.3793(3) 0.3532(3) 0.0409(14) Uani 1 1 d . . . . .
H4B H 0.436797 0.414332 0.343008 0.049 Uiso 1 1 calc R . . . .
C4F C 0.0967(3) 0.2527(3) 0.3104(3) 0.0453(16) Uani 1 1 d . . . . .
H4F H 0.058132 0.246177 0.294342 0.054 Uiso 1 1 calc R . . . .
C2AA C 0.2197(3) 0.4101(3) 0.3047(3) 0.0444(15) Uani 1 1 d . . . . .
H2AB H 0.201249 0.442525 0.285064 0.053 Uiso 1 1 calc R . . . .
C4C C 0.4875(3) 0.1968(3) 0.4046(3) 0.0449(15) Uani 1 1 d . . . . .
H4C H 0.529912 0.198684 0.402967 0.054 Uiso 1 1 calc R . . . .
C4E C 0.1681(3) 0.0698(3) 0.3677(3) 0.0465(16) Uani 1 1 d . . . . .
C5B C 0.4347(3) 0.3296(3) 0.3173(3) 0.0422(15) Uani 1 1 d . . . . .
H5B H 0.409744 0.296051 0.324442 0.051 Uiso 1 1 calc R . . . .
C3AA C 0.2683(3) 0.3862(3) 0.2703(3) 0.0438(15) Uani 1 1 d . . . . .
H3AB H 0.281530 0.349594 0.286739 0.053 Uiso 1 1 calc R . . . .
C5C C 0.4648(3) 0.1586(3) 0.3581(3) 0.0403(14) Uani 1 1 d . . . . .
H5C H 0.422476 0.161958 0.356621 0.048 Uiso 1 1 calc R . . . .
C5F C 0.1369(3) 0.2700(3) 0.2654(3) 0.0478(16) Uani 1 1 d . . . . .
H5F H 0.176654 0.269753 0.279868 0.057 Uiso 1 1 calc R . . . .
C5E C 0.1718(3) 0.1000(3) 0.3119(3) 0.0461(15) Uani 1 1 d . . . . .
H5E H 0.193992 0.136093 0.315474 0.055 Uiso 1 1 calc R . . . .
C5D C 0.3348(3) 0.0384(3) 0.3586(3) 0.0466(16) Uani 1 1 d . . . . .
H5D H 0.319209 0.077080 0.350877 0.056 Uiso 1 1 calc R . . . .
C6C C 0.4891(3) 0.1736(3) 0.3024(3) 0.0472(15) Uani 1 1 d . . . . .
H6CA H 0.483948 0.214775 0.295731 0.057 Uiso 1 1 calc R . . . .
H6CB H 0.530401 0.165518 0.302241 0.057 Uiso 1 1 calc R . . . .
C6D C 0.3762(4) 0.0218(4) 0.3135(3) 0.063(2) Uani 1 1 d . . . . .
H6DA H 0.355385 0.018150 0.278415 0.076 Uiso 1 1 calc R . . . .
H6DB H 0.405025 0.052065 0.309203 0.076 Uiso 1 1 calc R . . . .
C6B C 0.4321(4) 0.3446(3) 0.2567(3) 0.0515(17) Uani 1 1 d . . . . .
H6BA H 0.392982 0.356515 0.247233 0.062 Uiso 1 1 calc R . . . .
H6BB H 0.457836 0.376971 0.249343 0.062 Uiso 1 1 calc R . . . .
C6E C 0.1978(4) 0.0627(3) 0.2685(3) 0.0527(18) Uani 1 1 d . . . . .
H6EA H 0.237136 0.052714 0.279375 0.063 Uiso 1 1 calc R . . . .
H6EB H 0.175743 0.027012 0.265685 0.063 Uiso 1 1 calc R . . . .
C6A C 0.2502(4) 0.3760(3) 0.2108(3) 0.0541(18) Uani 1 1 d . . . . .
H6AA H 0.217108 0.350046 0.209925 0.065 Uiso 1 1 calc R . . . .
H6AB H 0.238802 0.412446 0.193854 0.065 Uiso 1 1 calc R . . . .
C6F C 0.1338(3) 0.2325(4) 0.2154(3) 0.0518(17) Uani 1 1 d . . . . .
H6FA H 0.144414 0.193306 0.225749 0.062 Uiso 1 1 calc R . . . .
H6FB H 0.094064 0.231724 0.201958 0.062 Uiso 1 1 calc R . . . .
K1 K -0.10905(18) 0.2215(2) 0.46460(16) 0.0751(11) Uani 0.5 1 d . . . . .
O3W O -0.0697(4) 0.3007(4) 0.3823(4) 0.099(2) Uani 1 1 d . . . . .
O1W O 0.1440(6) 0.5474(5) 0.3372(5) 0.139(4) Uani 1 1 d . . . . .
O4W O 0.1141(6) -0.0671(6) 0.3427(5) 0.143(5) Uani 1 1 d . . . . .
O17W O 0.2563(10) 0.1494(9) 0.0935(9) 0.116(6) Uiso 0.5 1 d . . . D 2
O27W O 0.6428(6) 0.2848(10) 0.4325(5) 0.183(8) Uani 1 1 d . . . . .
P1B P 0.3111(6) 0.1996(7) 0.2054(4) 0.052(3) Uani 0.3333 1 d . . . A 2
C2P C 0.2923(11) 0.2044(11) 0.3806(10) 0.120(12) Uani 0.5 1 d D U . A 1
C4P C 0.2874(18) 0.221(2) 0.4785(19) 0.170(15) Uani 0.5 1 d D U . A 1
C5P C 0.309(3) 0.266(4) 0.512(5) 0.16(2) Uani 0.25 1 d D U . A 1
C3P C 0.294(3) 0.244(3) 0.4252(17) 0.176(15) Uani 0.5 1 d D U . A 1
C5 C 0.278(5) 0.331(4) 0.481(6) 0.21(3) Uani 0.25 1 d D U . A 2
C2 C 0.2684(12) 0.2286(18) 0.3716(9) 0.125(14) Uani 0.5 1 d D U . A 2
C3 C 0.310(2) 0.239(4) 0.412(2) 0.21(2) Uani 0.5 1 d D U . A 2
C4 C 0.292(3) 0.271(3) 0.458(2) 0.202(16) Uani 0.5 1 d D U . A 2
K3 K 0.500000 0.000000 0.5914(7) 0.120(4) Uiso 0.3333 2 d S T P E 1
O9W O 0.500000 0.500000 0.3293(16) 0.140(11) Uiso 0.5 2 d S T P F 1
O13W O 0.193(2) -0.133(2) 0.4359(9) 0.32(3) Uani 0.5 1 d . U . G 1
O14W O 0.2204(11) -0.2469(16) 0.4288(10) 0.162(13) Uani 0.5 1 d . . . H 1
O26W O 0.4425(4) 0.3400(5) 0.1159(3) 0.077(2) Uani 0.75 1 d . . . I 1
O8W O 0.5888(6) 0.4059(6) 0.3306(7) 0.148(7) Uani 0.75 1 d . . . J 1
K2 K 0.5856(5) 0.3502(8) 0.5498(6) 0.244(9) Uani 0.5 1 d . . . K 1
O30W O 0.4993(5) -0.0302(5) 0.2682(5) 0.064(3) Uani 0.5 1 d . . . L 1
O5W O 0.0499(8) 0.0062(7) 0.2715(8) 0.101(5) Uani 0.5 1 d . . . M 1
O16W O 0.0728(11) -0.0292(11) 0.4539(10) 0.129(7) Uiso 0.5 1 d . U . N 1
O22W O 0.624(4) 0.149(4) 0.544(4) 0.22(3) Uiso 0.25 1 d . . . O 1
O11W O 0.3084(14) -0.1441(14) 0.4610(13) 0.158(9) Uiso 0.5 1 d . . . P 1
O10W O 0.488(3) 0.511(3) 0.4553(13) 0.24(2) Uiso 0.5 1 d . . . Q 1
K3B K 0.4592(3) -0.0022(3) 0.5786(2) 0.0634(13) Uiso 0.3333 1 d . . . E 2
O2W O 0.0360(5) 0.5472(5) 0.3100(4) 0.061(3) Uani 0.5 1 d . . . R 2
O7W O 0.3888(10) -0.0806(14) 0.5514(9) 0.146(10) Uani 0.5 1 d . . . E 2
O21W O 0.6066(10) 0.1886(10) 0.5066(9) 0.117(6) Uiso 0.5 1 d . . . S 2
O12W O 0.2542(14) -0.1462(9) 0.4261(12) 0.139(9) Uani 0.5 1 d . U . T 2
O19W O 0.5937(15) 0.3398(15) 0.6007(14) 0.093(9) Uiso 0.25 1 d . . . U 2
O15W O 0.2355(14) -0.2587(15) 0.4780(13) 0.170(11) Uiso 0.5 1 d . . . V 2
O6W O 0.0703(9) -0.1463(14) 0.4734(9) 0.073(8) Uani 0.25 1 d . . . W 2
O18W O 0.6206(15) 0.3794(15) 0.500000 0.167(14) Uiso 0.5 2 d S T P X 2
O16X O 0.1120(12) -0.0474(11) 0.4706(10) 0.133(7) Uiso 0.5 1 d . U . Y 2
O33W O 0.3724(4) -0.1323(4) 0.3745(4) 0.048(2) Uiso 0.5 1 d . . . . .


_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
P1A O1 1.571(13) . ?
P1A O8BA 1.481(10) . ?
P1A O3 1.565(11) . ?
P1A O4 1.498(14) . ?
O1B C1 1.41(3) . ?
O1B P1B 1.77(3) . ?
O1 C1 1.330(17) . ?
O8BA P1B 1.587(16) . ?
O3 P1B 1.472(18) . ?
O4B P1B 1.51(3) . ?
C1 C2P 1.42(2) . ?
C1 C2 1.411(19) . ?
O0AA C1B 1.404(9) . ?
O0AA C4C 1.433(9) . ?
O1F C1F 1.402(8) . ?
O1F C2AA 1.430(9) . ?
O1E C1E 1.411(9) . ?
O1E C4F 1.448(9) . ?
O1A C1A 1.411(9) . ?
O1A C4B 1.429(8) . ?
O1C C1C 1.422(9) . ?
O1C C4D 1.428(8) . ?
O1D C1D 1.420(8) . ?
O1D C4E 1.443(9) . ?
O2F C2F 1.425(9) . ?
O2F K3 3.210(7) 7_556 ?
O2F K3B 2.718(8) 7_556 ?
O2C C2C 1.403(9) . ?
O2C K3 2.924(12) . ?
O2C K3B 2.635(9) . ?
O2C K3B 3.150(9) 2_655 ?
O2D C2D 1.419(8) . ?
O2D K1 2.933(7) 7_556 ?
O2B H2B 0.8400 . ?
O2B C2B 1.410(9) . ?
O2B K2 2.791(12) . ?
O2A H2A 0.8400 . ?
O2A C2A 1.420(9) . ?
O2A K2 2.798(12) 7_556 ?
O2E H2E 0.8400 . ?
O2E C2E 1.415(9) . ?
O3D H3D 0.8400 . ?
O3D C3D 1.431(9) . ?
O3D K3B 3.229(8) . ?
O3C H3C 0.8400 . ?
O3C C3C 1.431(9) . ?
O3F H3F 0.8400 . ?
O3F C3F 1.413(9) . ?
O3A H3A 0.8400 . ?
O3A C3A 1.428(9) . ?
O3E H3E 0.8400 . ?
O3E C3E 1.404(9) . ?
O3B C3B 1.424(9) . ?
O5E C1E 1.430(9) . ?
O5E C5E 1.440(9) . ?
O5F C1F 1.408(9) . ?
O5F C5F 1.449(9) . ?
O5D C1D 1.400(8) . ?
O5D C5D 1.450(9) . ?
O5B C1B 1.406(8) . ?
O5B C5B 1.441(9) . ?
O5C C1C 1.408(9) . ?
O5C C5C 1.429(9) . ?
O5A C1A 1.410(9) . ?
O5A C3AA 1.438(9) . ?
O6C H6C 0.8400 . ?
O6C C6C 1.422(9) . ?
O6A C6A 1.435(10) . ?
O6E C6E 1.423(10) . ?
O6B H6B 0.8400 . ?
O6B C6B 1.443(9) . ?
O6D C6D 1.407(13) . ?
O6F H6F 0.8400 . ?
O6F C6F 1.417(10) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.502(12) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.543(10) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.540(11) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.517(11) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.514(11) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.513(10) . ?
C2E H2EA 1.0000 . ?
C2E C3E 1.501(11) . ?
C2A H2AA 1.0000 . ?
C2A C3A 1.486(11) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.493(10) . ?
C2B H2BA 1.0000 . ?
C2B C3B 1.514(10) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.518(12) . ?
C2D C3D 1.514(10) . ?
C2D K1 3.485(8) 7_556 ?
C3D H3DA 1.0000 . ?
C3D C4D 1.530(9) . ?
C3E H3EA 1.0000 . ?
C3E C4E 1.512(10) . ?
C3C H3CA 1.0000 . ?
C3C C4C 1.514(10) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.516(9) . ?
C3F H3FA 1.0000 . ?
C3F C4F 1.510(10) . ?
C3A H3AA 1.0000 . ?
C3A C2AA 1.545(9) . ?
C4D H4D 1.0000 . ?
C4D C5D 1.522(10) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.530(10) . ?
C4F H4F 1.0000 . ?
C4F C5F 1.507(11) . ?
C2AA H2AB 1.0000 . ?
C2AA C3AA 1.524(11) . ?
C4C H4C 1.0000 . ?
C4C C5C 1.543(10) . ?
C4E C5E 1.539(11) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.522(9) . ?
C3AA H3AB 1.0000 . ?
C3AA C6A 1.531(10) . ?
C5C H5C 1.0000 . ?
C5C C6C 1.516(9) . ?
C5F H5F 1.0000 . ?
C5F C6F 1.508(9) . ?
C5E H5E 1.0000 . ?
C5E C6E 1.506(10) . ?
C5D H5D 1.0000 . ?
C5D C6D 1.521(11) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
K1 O3W 2.893(11) . ?
K1 O13W 2.58(2) 7_556 ?
K1 O13W 2.95(3) 2 ?
K1 O14W 2.83(2) 2 ?
K1 O26W 2.725(11) 6_455 ?
K1 O11W 2.86(3) 7_556 ?
K1 O12W 2.91(3) 7_556 ?
K1 O15W 3.12(3) 2 ?
K1 O6W 2.00(3) 2 ?
K1 O16X 3.35(3) 7_556 ?
O27W K2 3.09(2) 8_666 ?
C2P C3P 1.43(3) . ?
C4P C5P 1.43(3) . ?
C4P C3P 1.42(3) . ?
C5P C5P 1.6(2) 7_556 ?
C5 C5 2.0(3) 7_556 ?
C5 C4 1.75(16) 7_556 ?
C5 C4 1.54(3) . ?
C2 C3 1.42(3) . ?
C3 C4 1.42(3) . ?
O8W K2 3.26(3) 8_666 ?
K2 K2 3.24(2) 8_666 ?
O30W O30W 1.42(2) 2_655 ?
O10W O10W 0.78(12) 2_665 ?
K3B K3B 1.923(12) 2_655 ?
K3B O2W 2.836(11) 8_656 ?
K3B O7W 2.57(3) . ?
O15W O15W 1.32(6) 8_556 ?
O6W O16X 1.68(4) 8_556 ?

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
O8BA P1A O1 115.2(7) . . ?
O8BA P1A O3 111.6(6) . . ?
O8BA P1A O4 112.1(7) . . ?
O3 P1A O1 100.7(6) . . ?
O4 P1A O1 108.2(9) . . ?
O4 P1A O3 108.2(7) . . ?
C1 O1B P1B 136.5(13) . . ?
C1 O1 P1A 118.1(9) . . ?
O1 C1 C2P 119.5(14) . . ?
C2 C1 O1B 128.0(15) . . ?
C1B O0AA C4C 119.3(5) . . ?
C1F O1F C2AA 120.1(5) . . ?
C1E O1E C4F 120.7(5) . . ?
C1A O1A C4B 119.3(5) . . ?
C1C O1C C4D 119.5(6) . . ?
C1D O1D C4E 118.6(5) . . ?
C2F O2F K3 134.7(5) . 7_556 ?
C2F O2F K3B 131.4(5) . 7_556 ?
C2C O2C K3 135.4(5) . . ?
C2C O2C K3B 144.8(5) . . ?
C2C O2C K3B 117.8(5) . 2_655 ?
K3 O2C K3B 18.70(15) . 2_655 ?
K3B O2C K3B 37.5(2) . 2_655 ?
C2D O2D K1 100.5(4) . 7_556 ?
C2B O2B H2B 109.5 . . ?
C2B O2B K2 132.4(5) . . ?
K2 O2B H2B 110.5 . . ?
C2A O2A H2A 109.5 . . ?
C2A O2A K2 130.9(5) . 7_556 ?
K2 O2A H2A 56.5 7_556 . ?
C2E O2E H2E 109.5 . . ?
C3D O3D H3D 109.5 . . ?
C3D O3D K3B 150.3(4) . . ?
K3B O3D H3D 100.2 . . ?
C3C O3C H3C 109.5 . . ?
C3F O3F H3F 109.5 . . ?
C3A O3A H3A 109.5 . . ?
C3E O3E H3E 109.5 . . ?
C1E O5E C5E 111.8(5) . . ?
C1F O5F C5F 112.9(5) . . ?
C1D O5D C5D 113.1(5) . . ?
C1B O5B C5B 112.8(5) . . ?
C1C O5C C5C 113.7(5) . . ?
C1A O5A C3AA 113.2(5) . . ?
C6C O6C H6C 109.5 . . ?
C6B O6B H6B 109.5 . . ?
C6F O6F H6F 109.5 . . ?
O1E C1E O5E 110.4(6) . . ?
O1E C1E H1E 109.2 . . ?
O1E C1E C2E 108.1(5) . . ?
O5E C1E H1E 109.2 . . ?
O5E C1E C2E 110.5(6) . . ?
C2E C1E H1E 109.2 . . ?
O0AA C1B O5B 112.1(6) . . ?
O0AA C1B H1B 109.3 . . ?
O0AA C1B C2B 106.7(5) . . ?
O5B C1B H1B 109.3 . . ?
O5B C1B C2B 110.1(6) . . ?
C2B C1B H1B 109.3 . . ?
O1F C1F O5F 112.0(5) . . ?
O1F C1F H1F 109.4 . . ?
O1F C1F C2F 106.9(5) . . ?
O5F C1F H1F 109.4 . . ?
O5F C1F C2F 109.7(6) . . ?
C2F C1F H1F 109.4 . . ?
O1C C1C H1C 109.4 . . ?
O1C C1C C2C 106.1(6) . . ?
O5C C1C O1C 111.0(6) . . ?
O5C C1C H1C 109.4 . . ?
O5C C1C C2C 111.5(6) . . ?
C2C C1C H1C 109.4 . . ?
O1A C1A H1A 109.2 . . ?
O1A C1A C2A 108.3(5) . . ?
O5A C1A O1A 110.7(5) . . ?
O5A C1A H1A 109.2 . . ?
O5A C1A C2A 110.2(6) . . ?
C2A C1A H1A 109.2 . . ?
O1D C1D H1D 109.3 . . ?
O1D C1D C2D 106.9(5) . . ?
O5D C1D O1D 111.6(5) . . ?
O5D C1D H1D 109.3 . . ?
O5D C1D C2D 110.4(6) . . ?
C2D C1D H1D 109.3 . . ?
O2E C2E C1E 110.4(6) . . ?
O2E C2E H2EA 108.1 . . ?
O2E C2E C3E 111.1(6) . . ?
C1E C2E H2EA 108.1 . . ?
C1E C2E C3E 111.0(6) . . ?
C3E C2E H2EA 108.1 . . ?
O2A C2A C1A 110.9(6) . . ?
O2A C2A H2AA 108.3 . . ?
O2A C2A C3A 109.8(6) . . ?
C1A C2A H2AA 108.3 . . ?
C3A C2A C1A 111.1(6) . . ?
C3A C2A H2AA 108.3 . . ?
O2F C2F C1F 109.4(6) . . ?
O2F C2F H2F 108.7 . . ?
O2F C2F C3F 112.7(6) . . ?
C1F C2F H2F 108.7 . . ?
C3F C2F C1F 108.5(6) . . ?
C3F C2F H2F 108.7 . . ?
O2B C2B C1B 110.8(6) . . ?
O2B C2B H2BA 108.0 . . ?
O2B C2B C3B 112.5(6) . . ?
C1B C2B H2BA 108.0 . . ?
C3B C2B C1B 109.4(6) . . ?
C3B C2B H2BA 108.0 . . ?
O2C C2C C1C 110.8(6) . . ?
O2C C2C H2C 107.8 . . ?
O2C C2C C3C 113.7(7) . . ?
C1C C2C H2C 107.8 . . ?
C1C C2C C3C 108.8(6) . . ?
C3C C2C H2C 107.8 . . ?
O2D C2D C1D 111.5(6) . . ?
O2D C2D C3D 111.6(6) . . ?
O2D C2D K1 55.9(3) . 7_556 ?
C1D C2D C3D 109.5(5) . . ?
C1D C2D K1 118.6(4) . 7_556 ?
C3D C2D K1 131.5(4) . 7_556 ?
O3D C3D C2D 112.3(6) . . ?
O3D C3D H3DA 109.0 . . ?
O3D C3D C4D 106.9(5) . . ?
C2D C3D H3DA 109.0 . . ?
C2D C3D C4D 110.6(6) . . ?
C4D C3D H3DA 109.0 . . ?
O3E C3E C2E 112.0(6) . . ?
O3E C3E H3EA 108.5 . . ?
O3E C3E C4E 108.6(6) . . ?
C2E C3E H3EA 108.5 . . ?
C2E C3E C4E 110.7(6) . . ?
C4E C3E H3EA 108.5 . . ?
O3C C3C C2C 112.5(6) . . ?
O3C C3C H3CA 107.6 . . ?
O3C C3C C4C 109.5(6) . . ?
C2C C3C H3CA 107.6 . . ?
C4C C3C C2C 111.8(6) . . ?
C4C C3C H3CA 107.6 . . ?
O3B C3B C2B 110.7(6) . . ?
O3B C3B H3B 108.9 . . ?
O3B C3B C4B 108.9(6) . . ?
C2B C3B H3B 108.9 . . ?
C2B C3B C4B 110.6(6) . . ?
C4B C3B H3B 108.9 . . ?
O3F C3F C2F 110.5(6) . . ?
O3F C3F H3FA 107.8 . . ?
O3F C3F C4F 111.4(6) . . ?
C2F C3F H3FA 107.8 . . ?
C2F C3F C4F 111.5(6) . . ?
C4F C3F H3FA 107.8 . . ?
O3A C3A C2A 113.5(6) . . ?
O3A C3A H3AA 108.3 . . ?
O3A C3A C2AA 107.8(6) . . ?
C2A C3A H3AA 108.3 . . ?
C2A C3A C2AA 110.5(6) . . ?
C2AA C3A H3AA 108.3 . . ?
O1C C4D C3D 104.6(5) . . ?
O1C C4D H4D 110.1 . . ?
O1C C4D C5D 110.3(5) . . ?
C3D C4D H4D 110.1 . . ?
C5D C4D C3D 111.4(6) . . ?
C5D C4D H4D 110.1 . . ?
O1A C4B C3B 105.5(5) . . ?
O1A C4B H4B 109.6 . . ?
O1A C4B C5B 111.3(5) . . ?
C3B C4B H4B 109.6 . . ?
C3B C4B C5B 111.1(6) . . ?
C5B C4B H4B 109.6 . . ?
O1E C4F C3F 106.4(5) . . ?
O1E C4F H4F 108.9 . . ?
O1E C4F C5F 110.2(6) . . ?
C3F C4F H4F 108.9 . . ?
C3F C4F C5F 113.4(6) . . ?
C5F C4F H4F 108.9 . . ?
O1F C2AA C3A 105.3(5) . . ?
O1F C2AA H2AB 110.1 . . ?
O1F C2AA C3AA 110.3(5) . . ?
C3A C2AA H2AB 110.1 . . ?
C3AA C2AA C3A 110.7(6) . . ?
C3AA C2AA H2AB 110.1 . . ?
O0AA C4C C3C 106.4(6) . . ?
O0AA C4C H4C 110.0 . . ?
O0AA C4C C5C 109.4(5) . . ?
C3C C4C H4C 110.0 . . ?
C3C C4C C5C 111.0(6) . . ?
C5C C4C H4C 110.0 . . ?
O1D C4E C3E 106.3(6) . . ?
O1D C4E C5E 110.5(6) . . ?
C3E C4E C5E 110.3(6) . . ?
O5B C5B C4B 110.0(5) . . ?
O5B C5B H5B 109.2 . . ?
O5B C5B C6B 107.7(6) . . ?
C4B C5B H5B 109.2 . . ?
C6B C5B C4B 111.6(6) . . ?
C6B C5B H5B 109.2 . . ?
O5A C3AA C2AA 110.8(5) . . ?
O5A C3AA H3AB 109.4 . . ?
O5A C3AA C6A 106.1(6) . . ?
C2AA C3AA H3AB 109.4 . . ?
C2AA C3AA C6A 111.8(6) . . ?
C6A C3AA H3AB 109.4 . . ?
O5C C5C C4C 109.7(6) . . ?
O5C C5C H5C 109.0 . . ?
O5C C5C C6C 107.0(5) . . ?
C4C C5C H5C 109.0 . . ?
C6C C5C C4C 113.1(6) . . ?
C6C C5C H5C 109.0 . . ?
O5F C5F C4F 109.2(6) . . ?
O5F C5F H5F 109.2 . . ?
O5F C5F C6F 106.3(6) . . ?
C4F C5F H5F 109.2 . . ?
C4F C5F C6F 113.7(6) . . ?
C6F C5F H5F 109.2 . . ?
O5E C5E C4E 109.1(6) . . ?
O5E C5E H5E 110.1 . . ?
O5E C5E C6E 105.2(6) . . ?
C4E C5E H5E 110.1 . . ?
C6E C5E C4E 112.0(6) . . ?
C6E C5E H5E 110.1 . . ?
O5D C5D C4D 110.5(5) . . ?
O5D C5D H5D 109.3 . . ?
O5D C5D C6D 105.9(6) . . ?
C4D C5D H5D 109.3 . . ?
C6D C5D C4D 112.3(7) . . ?
C6D C5D H5D 109.3 . . ?
O6C C6C C5C 111.7(6) . . ?
O6C C6C H6CA 109.3 . . ?
O6C C6C H6CB 109.3 . . ?
C5C C6C H6CA 109.3 . . ?
C5C C6C H6CB 109.3 . . ?
H6CA C6C H6CB 107.9 . . ?
O6D C6D C5D 111.2(7) . . ?
O6D C6D H6DA 109.4 . . ?
O6D C6D H6DB 109.4 . . ?
C5D C6D H6DA 109.4 . . ?
C5D C6D H6DB 109.4 . . ?
H6DA C6D H6DB 108.0 . . ?
O6B C6B C5B 111.8(6) . . ?
O6B C6B H6BA 109.3 . . ?
O6B C6B H6BB 109.3 . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 107.9 . . ?
O6E C6E C5E 111.5(6) . . ?
O6E C6E H6EA 109.3 . . ?
O6E C6E H6EB 109.3 . . ?
C5E C6E H6EA 109.3 . . ?
C5E C6E H6EB 109.3 . . ?
H6EA C6E H6EB 108.0 . . ?
O6A C6A C3AA 110.1(6) . . ?
O6A C6A H6AA 109.6 . . ?
O6A C6A H6AB 109.6 . . ?
C3AA C6A H6AA 109.6 . . ?
C3AA C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.2 . . ?
O6F C6F C5F 113.0(7) . . ?
O6F C6F H6FA 109.0 . . ?
O6F C6F H6FB 109.0 . . ?
C5F C6F H6FA 109.0 . . ?
C5F C6F H6FB 109.0 . . ?
H6FA C6F H6FB 107.8 . . ?
O2D K1 C2D 23.61(15) 7_556 7_556 ?
O2D K1 O13W 137.8(14) 7_556 2 ?
O2D K1 O15W 147.2(7) 7_556 2 ?
O2D K1 O16X 57.8(5) 7_556 7_556 ?
O3W K1 O2D 85.1(2) . 7_556 ?
O3W K1 C2D 87.2(2) . 7_556 ?
O3W K1 O13W 120.3(6) . 2 ?
O3W K1 O12W 124.1(7) . 7_556 ?
O3W K1 O15W 101.4(6) . 2 ?
O3W K1 O16X 133.2(5) . 7_556 ?
O13W K1 O2D 83.2(9) 7_556 7_556 ?
O13W K1 C2D 72.6(6) 7_556 7_556 ?
O13W K1 C2D 150.2(10) 2 7_556 ?
O13W K1 O3W 153.0(10) 7_556 . ?
O13W K1 O13W 84.0(8) 7_556 2 ?
O13W K1 O14W 98.4(13) 7_556 2 ?
O13W K1 O26W 129.5(16) 7_556 6_455 ?
O13W K1 O11W 61.8(16) 7_556 7_556 ?
O13W K1 O12W 31.0(15) 7_556 7_556 ?
O13W K1 O15W 76.7(15) 7_556 2 ?
O13W K1 O15W 65.6(14) 2 2 ?
O13W K1 O16X 81.8(13) 2 7_556 ?
O13W K1 O16X 56.5(16) 7_556 7_556 ?
O14W K1 O2D 164.8(8) 2 7_556 ?
O14W K1 C2D 143.0(8) 2 7_556 ?
O14W K1 O3W 86.9(6) 2 . ?
O14W K1 O13W 57.2(16) 2 2 ?
O14W K1 O11W 77.2(10) 2 7_556 ?
O14W K1 O12W 87.1(7) 2 7_556 ?
O14W K1 O15W 24.3(8) 2 2 ?
O14W K1 O16X 135.2(9) 2 7_556 ?
O26W K1 O2D 82.3(2) 6_455 7_556 ?
O26W K1 C2D 105.3(3) 6_455 7_556 ?
O26W K1 O3W 72.5(3) 6_455 . ?
O26W K1 O13W 75.5(9) 6_455 2 ?
O26W K1 O14W 107.6(7) 6_455 2 ?
O26W K1 O11W 165.2(7) 6_455 7_556 ?
O26W K1 O12W 159.3(7) 6_455 7_556 ?
O26W K1 O15W 130.5(7) 6_455 2 ?
O26W K1 O16X 74.9(5) 6_455 7_556 ?
O11W K1 O2D 90.5(7) 7_556 7_556 ?
O11W K1 C2D 66.9(7) 7_556 7_556 ?
O11W K1 O3W 94.1(7) 7_556 . ?
O11W K1 O13W 117.7(12) 7_556 2 ?
O11W K1 O12W 30.8(9) 7_556 7_556 ?
O11W K1 O15W 57.1(9) 7_556 2 ?
O11W K1 O16X 112.0(8) 7_556 7_556 ?
O12W K1 O2D 86.8(5) 7_556 7_556 ?
O12W K1 O13W 101.8(7) 7_556 2 ?
O12W K1 O15W 62.8(8) 7_556 2 ?
O12W K1 O16X 84.3(8) 7_556 7_556 ?
O15W K1 O16X 125.4(8) 2 7_556 ?
O6W K1 O2D 65.2(6) 2 7_556 ?
O6W K1 O3W 119.9(6) 2 . ?
O6W K1 O13W 72.8(15) 2 2 ?
O6W K1 O26W 53.5(7) 2 6_455 ?
O6W K1 O15W 132.2(9) 2 2 ?
O6W K1 O16X 22.1(8) 2 7_556 ?
O8BA P1B O1B 94.7(10) . . ?
O3 P1B O1B 114.7(11) . . ?
O3 P1B O8BA 110.8(10) . . ?
O3 P1B O4B 118.8(12) . . ?
O4B P1B O1B 95.5(12) . . ?
O4B P1B O8BA 118.5(13) . . ?
C1 C2P C3P 125(3) . . ?
C3P C4P C5P 101(7) . . ?
C4P C5P C5P 93(8) . 7_556 ?
C4P C3P C2P 117(5) . . ?
C4 C5 C5 48(6) 7_556 7_556 ?
C4 C5 C5 58(5) . 7_556 ?
C4 C5 C4 81(7) . 7_556 ?
C1 C2 C3 102(3) . . ?
C4 C3 C2 115(4) . . ?
C5 C4 C5 73(9) . 7_556 ?
C3 C4 C5 146(10) . . ?
C3 C4 C5 124(7) . 7_556 ?
O2F K3 O2F 150.1(6) 8_656 7_556 ?
O2C K3 O2F 145.5(4) . 8_656 ?
O2C K3 O2F 59.84(16) . 7_556 ?
O2C K3 O2F 145.5(4) 2_655 7_556 ?
O2C K3 O2F 59.84(16) 2_655 8_656 ?
O2C K3 O2C 102.8(6) 2_655 . ?
K1 O13W K1 95.9(7) 7_556 2 ?
O2B K2 O2A 60.7(2) . 7_556 ?
O2B K2 H2A 66(2) . 7_556 ?
O2B K2 O27W 148.9(7) . 8_666 ?
O2B K2 O8W 132.0(7) . 8_666 ?
O2B K2 K2 88.0(6) . 8_666 ?
O2A K2 H2A 17(3) 7_556 7_556 ?
O2A K2 O27W 146.1(6) 7_556 8_666 ?
O2A K2 O8W 81.7(5) 7_556 8_666 ?
O2A K2 K2 146.3(5) 7_556 8_666 ?
O27W K2 H2A 145(2) 8_666 7_556 ?
O27W K2 O8W 77.9(5) 8_666 8_666 ?
O27W K2 K2 67.6(4) 8_666 8_666 ?
O8W K2 H2A 70(3) 8_666 7_556 ?
K2 K2 H2A 140.7(6) 8_666 7_556 ?
K2 K2 O8W 116.0(6) 8_666 8_666 ?
O2F K3B O2C 173.7(3) 7_556 2_655 ?
O2F K3B O3D 64.6(2) 7_556 . ?
O2F K3B O2W 76.9(3) 7_556 8_656 ?
O2C K3B O2F 70.0(2) . 7_556 ?
O2C K3B O2C 104.1(3) . 2_655 ?
O2C K3B O3D 60.3(2) . . ?
O2C K3B O3D 114.5(2) 2_655 . ?
O2C K3B O2W 141.3(4) . 8_656 ?
K3B K3B O2F 119.9(4) 2_655 7_556 ?
K3B K3B O2C 56.6(3) 2_655 2_655 ?
K3B K3B O2C 85.9(4) 2_655 . ?
K3B K3B O3D 143.1(3) 2_655 . ?
K3B K3B O2W 93.9(3) 2_655 8_656 ?
K3B K3B O7W 133.1(7) 2_655 . ?
O2W K3B O2C 107.9(3) 8_656 2_655 ?
O2W K3B O3D 121.4(3) 8_656 . ?
O7W K3B O2F 106.6(6) . 7_556 ?
O7W K3B O2C 77.7(5) . 2_655 ?
O7W K3B O2C 117.2(7) . . ?
O7W K3B O3D 62.7(7) . . ?
O7W K3B O2W 90.7(7) . 8_656 ?
O6W O16X K1 26.7(12) 8_556 7_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(4)
2 0.02(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_jsc306_06_0m_ap_platon
_database_code_depnum_ccdc_archive 'CCDC 2114963'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C36 H60 O30), 2 (C12 H24 P2 O8), 77.5 H2 O, 8 K '
_chemical_formula_sum            'C168 H443 K8 O213.50 P4'
_chemical_formula_weight         6316.88
_chemical_absolute_configuration syn
_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'
K K 0.3868 1.0657 '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                   22.944(3)
_cell_length_b                   13.9699(15)
_cell_length_c                   44.772(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.681(8)
_cell_angle_gamma                90
_cell_volume                     14335(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150
_cell_measurement_theta_max      42.29
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1180 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.8260. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6742
_exptl_crystal_recrystallization_method 'recrystallisation from solvent H2O/DMF'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            86361
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        43.132
_diffrn_reflns_theta_max         43.132
_diffrn_reflns_theta_min         2.964
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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         0.890
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                15864
_reflns_number_total             19449
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3568
_refine_ls_number_reflns         19449
_refine_ls_number_restraints     2945
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          1.130
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1613P)²+50.2555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2295
_refine_ls_wR_factor_ref         0.2503
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(7)
 0.06(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C15-C14
 1.5 with sigma of 0.02
 C21-C20
 1.54 with sigma of 0.02
 O12-C13
 1.45 with sigma of 0.02
 O12B-C13B
 1.45 with sigma of 0.02
 C14B-C13B = C14-C13
 1.54 with sigma of 0.02
 C19B-C18 = C19-C18 = C20-C19B = C19-C20
 1.54 with sigma of 0.02
 C18-C17
 1.54 with sigma of 0.02
 C20-C22B
 2.45 with sigma of 0.04
 O13-O16
 2.45 with sigma of 0.04
 P3-O12B \\sim P3-O12
 with sigma of 0.02
 O6B2-C6B2 \\sim O7B2-C6B2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C6A2 \\sim C5A2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O4W)
\\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6W) \\sim Ueq, Uanis(O9W) \\sim Ueq,
Uanis(O11W) \\sim Ueq, Uanis(O12W) \\sim Ueq, Uanis(O13W) \\sim Ueq,
Uanis(O15W) \\sim Ueq, Uanis(O16W) \\sim Ueq, Uanis(O17W) \\sim Ueq,
Uanis(O18W) \\sim Ueq, Uanis(O20W) \\sim Ueq, Uanis(O21W) \\sim Ueq,
Uanis(O22W) \\sim Ueq, Uanis(O24W) \\sim Ueq, Uanis(O25W) \\sim Ueq,
Uanis(O26W) \\sim Ueq, Uanis(O27W) \\sim Ueq, Uanis(O28W) \\sim Ueq,
Uanis(O29W) \\sim Ueq, Uanis(O30W) \\sim Ueq, Uanis(O31W) \\sim Ueq,
Uanis(O32W) \\sim Ueq, Uanis(O33W) \\sim Ueq, Uanis(O34W) \\sim Ueq,
Uanis(O35W) \\sim Ueq, Uanis(O36W) \\sim Ueq, Uanis(O37W) \\sim Ueq,
Uanis(O38W) \\sim Ueq, Uanis(O39W) \\sim Ueq, Uanis(O41W) \\sim Ueq,
Uanis(O42W) \\sim Ueq, Uanis(O43W) \\sim Ueq, Uanis(O44W) \\sim Ueq,
Uanis(O45W) \\sim Ueq, Uanis(O46W) \\sim Ueq, Uanis(O47W) \\sim Ueq,
Uanis(O48W) \\sim Ueq, Uanis(O49W) \\sim Ueq, Uanis(O50W) \\sim Ueq,
Uanis(O51W) \\sim Ueq, Uanis(O53W) \\sim Ueq, Uanis(O54W) \\sim Ueq,
Uanis(O55W) \\sim Ueq, Uanis(O57W) \\sim Ueq, Uanis(O58W) \\sim Ueq,
Uanis(O59W) \\sim Ueq, Uanis(O60W) \\sim Ueq, Uanis(K1) \\sim Ueq, Uanis(O62W)
\\sim Ueq, Uanis(O63W) \\sim Ueq, Uanis(O64W) \\sim Ueq, Uanis(O66W) \\sim Ueq,
Uanis(O69W) \\sim Ueq, Uanis(O68W) \\sim Ueq, Uanis(O70W) \\sim Ueq,
Uanis(O71W) \\sim Ueq, Uanis(O72W) \\sim Ueq, Uanis(O73W) \\sim Ueq,
Uanis(O74W) \\sim Ueq, Uanis(O75W) \\sim Ueq, Uanis(O76W) \\sim Ueq,
Uanis(O77W) \\sim Ueq, Uanis(O78W) \\sim Ueq, Uanis(O80W) \\sim Ueq,
Uanis(O81W) \\sim Ueq, Uanis(O82W) \\sim Ueq, Uanis(O83W) \\sim Ueq,
Uanis(O86W) \\sim Ueq, Uanis(O87W) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O89W)
\\sim Ueq, Uanis(O90W) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(C6C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C6A2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O3E4, C1A4, C2A4, O1A4, O5A4, C3A4, O2A4, C4B4, C5A4, C4A4, O3A4, C3B4, C5B4,
 C6A4, O1F4, C2B4, O3B4, C6B4, O5B4, O6A4, C1F4, C1B4, O2B4, O6B4, C2F4, O5F4,
 O1B4, C3F4, O2F4, C5F4, C4C4, C4F4, O3F4, C6F4, C3C4, C5C4, O1E4, O6F4, O7F4,
 C2C4, O3C4, C6C4, O5C4, C1E4, C1C4, O2C4, O6C4, C2E4, O5E4, O1C4, C3E4, O2E4,
 C5E4, C4D4, C4E4, C6E4, C3D4, C5D4, O1D4, O6E4, C2D4, O3D4, C6D4, O5D4, C1D4,
 O2D4, O6D4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5E3, C1A3, C2A3, O1A3, O5A3, C3A3, O2A3, C4B3, C5A3, C4A3, O3A3, C3B3, C5B3,
 C6A3, O1F3, C2B3, O3B3, C6B3, O5B3, O6A3, C1F3, C1B3, O2B3, O6B3, O5F3, C2F3,
 O1B3, C5F3, O2F3, C3F3, C4C3, C4F3, C6F3, O3F3, C3C3, C5C3, O1E3, O6F3, C2C3,
 O3C3, C6C3, O5C3, C1E3, C1C3, O2C3, O6C3, C2E3, O1C3, C3E3, O2E3, C5E3, C4D3,
 C4E3, O3E3, C6E3, C3D3, C5D3, O1D3, O6E3, C2D3, O3D3, C6D3, O5D3, C1D3, O2D3,
 O6D3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2A2, C1A2, C2A2, O1A2, O5A2, C3A2, C4B2, C5A2, C4A2, O3A2, C3B2, C5B2, C6A2,
 O1F2, C2B2, O3B2, C6B2, O5B2, O6A2, C1F2, C1B2, O2B2, O6B2, O7B2, C2F2, O5F2,
 O1B2, C3F2, O2F2, C5F2, C4C2, C4F2, O3F2, C6F2, C3C2, C5C2, O1E2, O6F2, C2C2,
 O3C2, C6C2, O5C2, C1E2, C1C2, O2C2, O6C2, O7C2, C2E2, O5E2, O1C2, C3E2, O2E2,
 C5E2, C4D2, C4E2, O3E2, C6E2, C3D2, C5D2, O1D2, O6E2, C2D2, O3D2, C6D2, O5D2,
 C1D2, O2D2, O6D2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1F1, C1A1, C2A1, O1A1, O5A1, C3A1, O2A1, C4B1, C5A1, C4A1, O3A1, C3B1, C5B1,
 C6A1, O1F1, C2B1, O3B1, C6B1, O5B1, O6A1, O7A1, C1B1, O2B1, O6B1, C2F1, O5F1,
 O1B1, C3F1, O2F1, C5F1, C4C1, C4F1, O3F1, C6F1, C3C1, C5C1, O1E1, O6F1, C2C1,
 O3C1, C6C1, O5C1, C1E1, C1C1, O2C1, O6C1, C2E1, O5E1, O1C1, C3E1, O2E1, C5E1,
 C4D1, C4E1, O3E1, C6E1, C3D1, C5D1, O1D1, O6E1, C2D1, O3D1, C6D1, O5D1, C1D1,
 O2D1, O6D1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, P1, O0AA, O2, O3, O1B, O2B, O3B, O4, C1, C2, C3, C4, C5, C6, C7, C8, C9,
 C11, C12, O5, P2, O6, O7, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, O12B, P3, O11, O11B, O9B, O9, O10B, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4A, O13, O14, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O6A1(0.5) O7A1(0.5) O6B2(0.5) O7B2(0.5) O6C2(0.5) O7C2(0.5)
 H6F4(0.5) H6FE(0.5) O6F4(0.5) O7F4(0.5) O0AA(0.5) O2(0.5) O3(0.5) O1B(0.5)
 O2B(0.5) O3B(0.5) O9(0.5) O10(0.5) O11(0.5) O12(0.5) O9B(0.5) O10B(0.5)
 O11B(0.5) O12B(0.5) C13(0.5) C14(0.5) C15(0.5) C13B(0.5) C14B(0.5) C15B(0.5)
 C19(0.5) C19B(0.5) P4A(0.5) O13(0.5) O14(0.5) O15(0.5) O16(0.5) O5W(0.75)
 O6W(0.5) O7W(0.5) O8W(0.5) O10W(0.25) O11W(0.5) O17W(0.5) O26W(0.5) O28W(0.5)
 O32W(0.5) O57W(0.5) O65W(0.5) O66W(0.5) O80W(0.5) O82W(0.5) O83W(0.5)
 O84W(0.5) O85W(0.5) O86W(0.5) O87W(0.5) O17(0.5) O89W(0.5) O90W(0.5) O26X(0.5)
 O92W(0.5)
7.a Ternary CH refined with riding coordinates:
 C1A1(H1A1), C2A1(H2A1), C3A1(H3A1), C4A1(H4A1), C5A1(H5A1), C1B1(H1B1),
 C2B1(H2B1), C3B1(H3B1), C4B1(H4B1), C5B1(H5B1), C1C1(H1C1), C2C1(H2C1),
 C3C1(H3C1), C4C1(H4C1), C5C1(H5C1), C1D1(H1D1), C2D1(H2D1), C3D1(H3D1),
 C4D1(H4D1), C5D1(H5D1), C1E1(H1E1), C2E1(H2E1), C3E1(H3E1), C4E1(H4E1),
 C5E1(H5E1), C1F1(H1F1), C2F1(H2F1), C3F1(H3F1), C4F1(H4F1), C5F1(H5F1),
 C1A2(H1A2), C2A2(H2A2), C3A2(H3A2), C4A2(H4A2), C5A2(H5A2), C1B2(H1B2),
 C2B2(H2B2), C3B2(H3B2), C4B2(H4B2), C5B2(H5B2), C1C2(H1C2), C2C2(H2C2),
 C3C2(H3C2), C4C2(H4C2), C5C2(H5C2), C1D2(H1D2), C2D2(H2D2), C3D2(H3D2),
 C4D2(H4D2), C5D2(H5D2), C1E2(H1E2), C2E2(H2E2), C3E2(H3E2), C4E2(H4E2),
 C5E2(H5E2), C1F2(H1F2), C2F2(H2F2), C3F2(H3F2), C4F2(H4F2), C5F2(H5F2),
 C1A3(H1A3), C2A3(H2A3), C3A3(H3A3), C4A3(H4A3), C5A3(H5A3), C1B3(H1B3),
 C2B3(H2B3), C3B3(H3B3), C4B3(H4B3), C5B3(H5B3), C1C3(H1C3), C2C3(H2C3),
 C3C3(H3C3), C4C3(H4C3), C5C3(H5C3), C1D3(H1D3), C2D3(H2D3), C3D3(H3D3),
 C4D3(H4D3), C5D3(H5D3), C1E3(H1E3), C2E3(H2E3), C3E3(H3E3), C4E3(H4E3),
 C5E3(H5E3), C1F3(H1F3), C2F3(H2F3), C3F3(H3F3), C4F3(H4F3), C5F3(H5F3),
 C1A4(H1A4), C2A4(H2A4), C3A4(H3A4), C4A4(H4A4), C5A4(H5A4), C1B4(H1B4),
 C2B4(H2B4), C3B4(H3B4), C4B4(H4B4), C5B4(H5B4), C1C4(H1C4), C2C4(H2C4),
 C3C4(H3C4), C4C4(H4C4), C5C4(H5C4), C1D4(H1D4), C2D4(H2D4), C3D4(H3D4),
 C4D4(H4D4), C5D4(H5D4), C1E4(H1E4), C2E4(H2E4), C3E4(H3E4), C4E4(H4E4),
 C5E4(H5E4), C1F4(H1F4), C2F4(H2F4), C3F4(H3F4), C4F4(H4F4), C5F4(H5F4)
7.b Secondary CH2 refined with riding coordinates:
 C6C1(H6CA,H6CB), C6D1(H6DA,H6DB), C6E1(H6EA,H6EB), C6F1(H6FA,H6FB), C6A2(H6AA,
 H6AB), C6D2(H6DC,H6DD), C6E2(H6EC,H6ED), C6F2(H6FC,H6FD), C6A3(H6AE,H6AF),
 C6B3(H6BC,H6BD), C6C3(H6CE,H6CF), C6D3(H6DG,H6DH), C6E3(H6EG,H6EH), C6F3(H6FF,
 H6FG), C6A4(H6AC,H6AD), C6B4(H6BA,H6BB), C6C4(H6CC,H6CD), C6D4(H6DE,H6DF),
 C6E4(H6EE,H6EF), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,
 H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B)
7.c Aromatic/amide H refined with riding coordinates:
 C6F4(H6F4), C6F4(H6FE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A1 C -0.1062(9) 0.6801(16) 0.4348(5) 0.047(5) Uani 1 1 d . U . . .
H1A1 H -0.120420 0.747603 0.435962 0.056 Uiso 1 1 calc R . . . .
C2A1 C -0.0620(9) 0.6601(14) 0.4602(5) 0.043(4) Uani 1 1 d . U . . .
H2A1 H -0.080367 0.667852 0.479838 0.051 Uiso 1 1 calc R . . . .
C3A1 C -0.0402(8) 0.5564(14) 0.4566(4) 0.041(5) Uani 1 1 d . U . . .
H3A1 H -0.019039 0.551572 0.437614 0.049 Uiso 1 1 calc R . . . .
C4A1 C -0.0914(8) 0.4853(14) 0.4552(5) 0.041(4) Uani 1 1 d . U . . .
H4A1 H -0.108336 0.480682 0.475347 0.049 Uiso 1 1 calc R . . . .
C5A1 C -0.1378(9) 0.5153(15) 0.4326(6) 0.056(5) Uani 1 1 d . U . . .
H5A1 H -0.121965 0.507229 0.412300 0.067 Uiso 1 1 calc R . . . .
C6A1 C -0.1931(11) 0.457(2) 0.4335(8) 0.093(8) Uani 1 1 d . U . . .
O1A1 O -0.0779(6) 0.6660(10) 0.4078(3) 0.051(4) Uani 1 1 d . U . . .
O2A1 O -0.0141(6) 0.7237(9) 0.4582(3) 0.046(3) Uani 1 1 d . U . . .
O3A1 O -0.0015(6) 0.5271(9) 0.4812(3) 0.046(3) Uani 1 1 d . U . . .
O5A1 O -0.1542(6) 0.6154(9) 0.4358(3) 0.052(4) Uani 1 1 d . U . . .
O6A1 O -0.2260(14) 0.475(3) 0.4026(10) 0.106(12) Uani 0.5 1 d . U P A 1
O7A1 O -0.2154(13) 0.462(3) 0.4661(10) 0.107(12) Uani 0.5 1 d . U P A 2
C1B1 C -0.0566(10) 0.7871(16) 0.3253(5) 0.057(5) Uani 1 1 d . U . . .
H1B1 H -0.057770 0.833446 0.308312 0.068 Uiso 1 1 calc R . . . .
C2B1 C -0.0187(10) 0.8280(16) 0.3511(4) 0.053(5) Uani 1 1 d . U . . .
H2B1 H -0.036525 0.890268 0.356879 0.064 Uiso 1 1 calc R . . . .
C3B1 C -0.0195(9) 0.7634(16) 0.3780(5) 0.051(5) Uani 1 1 d . U . . .
H3B1 H 0.001493 0.702828 0.373382 0.062 Uiso 1 1 calc R . . . .
C4B1 C -0.0812(9) 0.7390(17) 0.3850(5) 0.054(5) Uani 1 1 d . U . . .
H4B1 H -0.100371 0.797115 0.393074 0.065 Uiso 1 1 calc R . . . .
C5B1 C -0.1178(9) 0.7018(15) 0.3579(5) 0.046(5) Uani 1 1 d . U . . .
H5B1 H -0.102089 0.638571 0.351617 0.056 Uiso 1 1 calc R . . . .
C6B1 C -0.1805(10) 0.6910(18) 0.3642(5) 0.064(6) Uani 1 1 d . U . . .
O1B1 O -0.0288(6) 0.7011(9) 0.3165(3) 0.049(4) Uani 1 1 d . U . . .
O2B1 O 0.0382(6) 0.8482(9) 0.3417(3) 0.055(4) Uani 1 1 d . U . . .
O3B1 O 0.0103(6) 0.8085(10) 0.4027(3) 0.057(4) Uani 1 1 d . U . . .
O5B1 O -0.1123(6) 0.7703(10) 0.3338(3) 0.055(4) Uani 1 1 d . U . . .
O6B1 O -0.2125(7) 0.6583(12) 0.3376(4) 0.080(5) Uani 1 1 d . U . . .
C1C1 C 0.0134(11) 0.5514(17) 0.2418(5) 0.060(5) Uani 1 1 d . U . . .
H1C1 H 0.020312 0.533228 0.220622 0.072 Uiso 1 1 calc R . . . .
C2C1 C 0.0528(11) 0.6337(17) 0.2512(5) 0.061(5) Uani 1 1 d . U . . .
H2C1 H 0.042652 0.689692 0.238063 0.073 Uiso 1 1 calc R . . . .
C3C1 C 0.0434(10) 0.6607(17) 0.2818(4) 0.055(5) Uani 1 1 d . U . . .
H3C1 H 0.054976 0.606403 0.295407 0.066 Uiso 1 1 calc R . . . .
C4C1 C -0.0203(9) 0.6846(15) 0.2856(4) 0.051(5) Uani 1 1 d . U . . .
H4C1 H -0.030269 0.744227 0.274120 0.061 Uiso 1 1 calc R . . . .
C5C1 C -0.0591(10) 0.6023(17) 0.2735(5) 0.058(5) Uani 1 1 d . U . . .
H5C1 H -0.053842 0.544785 0.286629 0.070 Uiso 1 1 calc R . . . .
C6C1 C -0.1237(11) 0.634(2) 0.2725(5) 0.078(7) Uani 1 1 d . U . . .
H6CA H -0.134124 0.657761 0.292396 0.094 Uiso 1 1 calc R . . . .
H6CB H -0.129750 0.687327 0.257921 0.094 Uiso 1 1 calc R . . . .
O1C1 O 0.0262(7) 0.4722(10) 0.2610(3) 0.063(4) Uani 1 1 d . U . . .
O2C1 O 0.1121(7) 0.6079(11) 0.2468(3) 0.067(4) Uani 1 1 d . U . . .
O3C1 O 0.0759(7) 0.7449(11) 0.2909(3) 0.068(4) Uani 1 1 d . U . . .
O5C1 O -0.0453(7) 0.5792(11) 0.2442(3) 0.064(4) Uani 1 1 d . U . . .
O6C1 O -0.1586(8) 0.5565(13) 0.2640(4) 0.086(5) Uani 1 1 d . U . . .
C1D1 C 0.0420(11) 0.1793(18) 0.2701(4) 0.066(5) Uani 1 1 d . U . . .
H1D1 H 0.045916 0.108635 0.267118 0.079 Uiso 1 1 calc R . . . .
C2D1 C 0.0968(11) 0.2333(16) 0.2607(5) 0.064(5) Uani 1 1 d . U . . .
H2D1 H 0.103722 0.220411 0.239200 0.077 Uiso 1 1 calc R . . . .
C3D1 C 0.0898(11) 0.3417(17) 0.2658(5) 0.064(5) Uani 1 1 d . U . . .
H3D1 H 0.088183 0.353333 0.287742 0.077 Uiso 1 1 calc R . . . .
C4D1 C 0.0340(11) 0.3771(16) 0.2509(6) 0.068(6) Uani 1 1 d . U . . .
H4D1 H 0.038361 0.378184 0.228743 0.081 Uiso 1 1 calc R . . . .
C5D1 C -0.0197(11) 0.3163(16) 0.2577(5) 0.063(5) Uani 1 1 d . U . . .
H5D1 H -0.027874 0.324870 0.279267 0.075 Uiso 1 1 calc R . . . .
C6D1 C -0.0720(11) 0.3414(18) 0.2399(5) 0.070(6) Uani 1 1 d . U . . .
H6DA H -0.077288 0.411760 0.240154 0.084 Uiso 1 1 calc R . . . .
H6DB H -0.067467 0.321491 0.218905 0.084 Uiso 1 1 calc R . . . .
O1D1 O 0.0345(6) 0.2028(10) 0.3006(3) 0.057(4) Uani 1 1 d . U . . .
O2D1 O 0.1456(7) 0.2000(11) 0.2792(3) 0.073(5) Uani 1 1 d . U . . .
O3D1 O 0.1385(7) 0.3935(11) 0.2550(4) 0.075(5) Uani 1 1 d . U . . .
O5D1 O -0.0059(7) 0.2172(10) 0.2528(3) 0.062(4) Uani 1 1 d . U . . .
O6D1 O -0.1217(8) 0.2969(13) 0.2510(5) 0.104(6) Uani 1 1 d . U . . .
C1E1 C -0.0103(8) 0.0766(13) 0.3791(4) 0.040(4) Uani 1 1 d . U . . .
H1E1 H -0.019270 0.028032 0.394596 0.048 Uiso 1 1 calc R . . . .
C2E1 C 0.0529(9) 0.0644(14) 0.3710(4) 0.042(5) Uani 1 1 d . U . . .
H2E1 H 0.058309 -0.001751 0.363108 0.050 Uiso 1 1 calc R . . . .
C3E1 C 0.0654(9) 0.1352(16) 0.3469(4) 0.049(5) Uani 1 1 d . U . . .
H3E1 H 0.062649 0.201821 0.354918 0.059 Uiso 1 1 calc R . . . .
C4E1 C 0.0232(9) 0.1230(15) 0.3203(4) 0.050(5) Uani 1 1 d . U . . .
H4E1 H 0.028968 0.060248 0.310116 0.060 Uiso 1 1 calc R . . . .
C5E1 C -0.0395(9) 0.1342(16) 0.3299(5) 0.051(5) Uani 1 1 d . U . . .
H5E1 H -0.045588 0.200886 0.337288 0.062 Uiso 1 1 calc R . . . .
C6E1 C -0.0844(10) 0.111(2) 0.3061(5) 0.070(7) Uani 1 1 d . U . . .
H6EA H -0.077836 0.151867 0.288404 0.084 Uiso 1 1 calc R . . . .
H6EB H -0.080102 0.043741 0.300079 0.084 Uiso 1 1 calc R . . . .
O1E1 O -0.0154(6) 0.1709(9) 0.3919(3) 0.046(3) Uani 1 1 d . U . . .
O2E1 O 0.0897(6) 0.0767(10) 0.3971(3) 0.051(4) Uani 1 1 d . U . . .
O3E1 O 0.1251(6) 0.1169(11) 0.3376(3) 0.067(4) Uani 1 1 d . U . . .
O5E1 O -0.0486(6) 0.0640(9) 0.3547(3) 0.048(3) Uani 1 1 d . U . . .
O6E1 O -0.1415(7) 0.1264(12) 0.3152(4) 0.080(5) Uani 1 1 d . U . . .
C1F1 C -0.0805(9) 0.3114(14) 0.4627(5) 0.042(4) Uani 1 1 d . U . . .
H1F1 H -0.098381 0.327612 0.481974 0.051 Uiso 1 1 calc R . . . .
C2F1 C -0.0244(9) 0.2594(15) 0.4690(4) 0.044(5) Uani 1 1 d . U . . .
H2F1 H -0.032791 0.198246 0.479580 0.053 Uiso 1 1 calc R . . . .
C3F1 C 0.0022(8) 0.2361(15) 0.4395(4) 0.042(5) Uani 1 1 d . U . . .
H3F1 H 0.012622 0.296721 0.429161 0.050 Uiso 1 1 calc R . . . .
C4F1 C -0.0411(8) 0.1804(14) 0.4202(4) 0.040(5) Uani 1 1 d . U . . .
H4F1 H -0.046723 0.115605 0.429108 0.048 Uiso 1 1 calc R . . . .
C5F1 C -0.0978(9) 0.2304(16) 0.4171(5) 0.046(5) Uani 1 1 d . U . . .
H5F1 H -0.092892 0.290884 0.405570 0.056 Uiso 1 1 calc R . . . .
C6F1 C -0.1445(9) 0.1695(16) 0.4014(5) 0.056(6) Uani 1 1 d . U . . .
H6FA H -0.128528 0.140603 0.383287 0.068 Uiso 1 1 calc R . . . .
H6FB H -0.155408 0.116741 0.414784 0.068 Uiso 1 1 calc R . . . .
O1F1 O -0.0678(5) 0.3964(9) 0.4475(3) 0.042(3) Uani 1 1 d . U . . .
O2F1 O 0.0132(6) 0.3170(9) 0.4880(3) 0.047(4) Uani 1 1 d . U . . .
O3F1 O 0.0539(6) 0.1805(9) 0.4459(3) 0.051(4) Uani 1 1 d . U . . .
O5F1 O -0.1196(6) 0.2528(9) 0.4453(3) 0.049(4) Uani 1 1 d . U . . .
O6F1 O -0.1958(6) 0.2237(13) 0.3928(4) 0.082(5) Uani 1 1 d . U . . .
C1A2 C 0.2085(9) 0.8151(15) 0.4695(5) 0.046(5) Uani 1 1 d . U . . .
H1A2 H 0.203389 0.831856 0.490977 0.055 Uiso 1 1 calc R . . . .
C2A2 C 0.1595(8) 0.8591(15) 0.4497(4) 0.040(5) Uani 1 1 d . U . . .
H2A2 H 0.160396 0.930094 0.452519 0.048 Uiso 1 1 calc R . . . .
C3A2 C 0.1681(9) 0.8381(16) 0.4180(4) 0.048(5) Uani 1 1 d . U . . .
H3A2 H 0.163818 0.767448 0.415007 0.058 Uiso 1 1 calc R . . . .
C4A2 C 0.2263(9) 0.8660(16) 0.4087(5) 0.050(5) Uani 1 1 d . U . . .
H4A2 H 0.229364 0.937225 0.407138 0.060 Uiso 1 1 calc R . . . .
C5A2 C 0.2749(10) 0.826(2) 0.4299(5) 0.072(6) Uani 1 1 d . U . . .
H5A2 H 0.281805 0.756244 0.427291 0.086 Uiso 1 1 calc R . . . .
C6A2 C 0.3359(8) 0.895(3) 0.4244(5) 0.124(12) Uani 1 1 d . U . . .
H6AA H 0.347620 0.895863 0.403417 0.148 Uiso 1 1 calc R . . . .
H6AB H 0.332862 0.961278 0.432224 0.148 Uiso 1 1 calc R . . . .
O1A2 O 0.2041(6) 0.7155(10) 0.4654(3) 0.051(4) Uani 1 1 d . U . . .
O2A2 O 0.1046(5) 0.8238(10) 0.4594(3) 0.048(4) Uani 1 1 d . U . . .
O3A2 O 0.1247(6) 0.8857(9) 0.3983(3) 0.052(4) Uani 1 1 d . U . . .
O5A2 O 0.2618(6) 0.8521(10) 0.4600(3) 0.051(4) Uani 1 1 d . U . . .
O6A2 O 0.3721(11) 0.832(2) 0.4439(7) 0.171(11) Uani 1 1 d . U . . .
C1B2 C 0.2147(10) 0.4652(17) 0.5152(5) 0.061(5) Uani 1 1 d . U . . .
H1B2 H 0.215061 0.419140 0.532333 0.073 Uiso 1 1 calc R . . . .
C2B2 C 0.1556(10) 0.5120(15) 0.5113(5) 0.051(5) Uani 1 1 d . U . . .
H2B2 H 0.148226 0.548499 0.529951 0.061 Uiso 1 1 calc R . . . .
C3B2 C 0.1552(9) 0.5827(15) 0.4854(5) 0.053(5) Uani 1 1 d . U . . .
H3B2 H 0.161193 0.548127 0.466242 0.064 Uiso 1 1 calc R . . . .
C4B2 C 0.2052(9) 0.6555(16) 0.4918(5) 0.053(5) Uani 1 1 d . U . . .
H4B2 H 0.197546 0.694442 0.509969 0.064 Uiso 1 1 calc R . . . .
C5B2 C 0.2609(10) 0.6053(17) 0.4957(6) 0.066(6) Uani 1 1 d . U . . .
H5B2 H 0.268684 0.570173 0.476824 0.079 Uiso 1 1 calc R . . . .
C6B2 C 0.3127(12) 0.6730(19) 0.5035(7) 0.089(8) Uani 1 1 d D U . . .
O1B2 O 0.2237(6) 0.4159(10) 0.4883(3) 0.053(4) Uani 1 1 d . U . . .
O2B2 O 0.1108(6) 0.4422(9) 0.5071(3) 0.052(4) Uani 1 1 d . U . . .
O3B2 O 0.1000(6) 0.6309(10) 0.4839(3) 0.054(4) Uani 1 1 d . U . . .
O5B2 O 0.2579(7) 0.5358(10) 0.5204(3) 0.067(4) Uani 1 1 d . U . . .
O6B2 O 0.3653(19) 0.621(4) 0.5063(15) 0.18(3) Uani 0.5 1 d D U P B 2
O7B2 O 0.2978(14) 0.729(3) 0.5285(8) 0.095(12) Uani 0.5 1 d D U P B 1
C1C2 C 0.2782(10) 0.1625(17) 0.4524(5) 0.057(5) Uani 1 1 d . U . . .
H1C2 H 0.291790 0.095589 0.448808 0.068 Uiso 1 1 calc R . . . .
C2C2 C 0.2175(9) 0.1604(15) 0.4634(5) 0.048(5) Uani 1 1 d . U . . .
H2C2 H 0.218141 0.126189 0.483041 0.058 Uiso 1 1 calc R . . . .
C3C2 C 0.1999(9) 0.2616(15) 0.4682(5) 0.047(5) Uani 1 1 d . U . . .
H3C2 H 0.196835 0.295109 0.448432 0.056 Uiso 1 1 calc R . . . .
C4C2 C 0.2408(10) 0.3145(16) 0.4885(5) 0.058(5) Uani 1 1 d . U . . .
H4C2 H 0.238422 0.288498 0.509179 0.070 Uiso 1 1 calc R . . . .
C5C2 C 0.3022(9) 0.3092(16) 0.4794(5) 0.054(5) Uani 1 1 d . U . . .
H5C2 H 0.306040 0.346093 0.460438 0.065 Uiso 1 1 calc R . . . .
C6C2 C 0.3451(13) 0.346(2) 0.5025(8) 0.097(9) Uani 1 1 d . U . . .
O1C2 O 0.2767(6) 0.2132(10) 0.4258(3) 0.058(4) Uani 1 1 d . U . . .
O2C2 O 0.1806(6) 0.1101(10) 0.4428(3) 0.061(4) Uani 1 1 d . U . . .
O3C2 O 0.1422(6) 0.2649(10) 0.4819(3) 0.061(4) Uani 1 1 d . U . . .
O5C2 O 0.3173(6) 0.2082(11) 0.4742(3) 0.067(4) Uani 1 1 d . U . . .
O6C2 O 0.3991(19) 0.349(4) 0.4938(12) 0.137(15) Uani 0.5 1 d . U P . .
O7C2 O 0.3456(14) 0.302(3) 0.5279(8) 0.082(10) Uani 0.5 1 d . U P . .
C1D2 C 0.3379(10) 0.2277(16) 0.3420(6) 0.062(5) Uani 1 1 d . U . . .
H1D2 H 0.356408 0.212836 0.322804 0.074 Uiso 1 1 calc R . . . .
C2D2 C 0.2889(9) 0.1601(17) 0.3456(5) 0.057(5) Uani 1 1 d . U . . .
H2D2 H 0.304615 0.093343 0.346040 0.069 Uiso 1 1 calc R . . . .
C3D2 C 0.2603(9) 0.1793(16) 0.3742(5) 0.057(5) Uani 1 1 d . U . . .
H3D2 H 0.242191 0.244380 0.373414 0.068 Uiso 1 1 calc R . . . .
C4D2 C 0.3058(10) 0.1749(19) 0.4001(5) 0.065(6) Uani 1 1 d . U . . .
H4D2 H 0.318478 0.107371 0.403880 0.079 Uiso 1 1 calc R . . . .
C5D2 C 0.3575(10) 0.2375(18) 0.3942(6) 0.068(6) Uani 1 1 d . U . . .
H5D2 H 0.344402 0.305760 0.394204 0.082 Uiso 1 1 calc R . . . .
C6D2 C 0.4074(13) 0.227(3) 0.4167(7) 0.107(9) Uani 1 1 d . U . . .
H6DC H 0.440378 0.266797 0.410406 0.128 Uiso 1 1 calc R . . . .
H6DD H 0.395411 0.251765 0.436238 0.128 Uiso 1 1 calc R . . . .
O1D2 O 0.3155(6) 0.3202(10) 0.3403(3) 0.065(4) Uani 1 1 d . U . . .
O2D2 O 0.2467(6) 0.1691(11) 0.3205(3) 0.067(4) Uani 1 1 d . U . . .
O3D2 O 0.2158(6) 0.1081(10) 0.3809(3) 0.061(4) Uani 1 1 d . U . . .
O5D2 O 0.3801(6) 0.2164(11) 0.3655(4) 0.070(4) Uani 1 1 d . U . . .
O6D2 O 0.4264(11) 0.132(2) 0.4203(6) 0.156(10) Uani 1 1 d . U . . .
C1E2 C 0.3244(11) 0.5768(16) 0.2950(6) 0.073(6) Uani 1 1 d . U . . .
H1E2 H 0.332562 0.626342 0.279589 0.088 Uiso 1 1 calc R . . . .
C2E2 C 0.2856(11) 0.5029(17) 0.2820(6) 0.080(6) Uani 1 1 d . U . . .
H2E2 H 0.305335 0.474974 0.264521 0.096 Uiso 1 1 calc R . . . .
C3E2 C 0.2749(10) 0.4216(15) 0.3036(5) 0.058(5) Uani 1 1 d . U . . .
H3E2 H 0.253643 0.448419 0.320652 0.069 Uiso 1 1 calc R . . . .
C4E2 C 0.3288(10) 0.3833(17) 0.3153(6) 0.065(6) Uani 1 1 d . U . . .
H4E2 H 0.349186 0.347145 0.299538 0.078 Uiso 1 1 calc R . . . .
C5E2 C 0.3681(12) 0.4637(18) 0.3286(7) 0.087(7) Uani 1 1 d . U . . .
H5E2 H 0.353555 0.492161 0.347313 0.104 Uiso 1 1 calc R . . . .
C6E2 C 0.4408(14) 0.415(2) 0.3328(11) 0.154(16) Uani 1 1 d . U . . .
H6EC H 0.442395 0.354592 0.344237 0.185 Uiso 1 1 calc R . . . .
H6ED H 0.459545 0.407228 0.313515 0.185 Uiso 1 1 calc R . . . .
O1E2 O 0.2973(7) 0.6189(11) 0.3190(4) 0.074(5) Uani 1 1 d . U . . .
O2E2 O 0.2305(7) 0.5447(11) 0.2705(4) 0.074(4) Uani 1 1 d . U . . .
O3E2 O 0.2388(7) 0.3478(11) 0.2897(4) 0.072(4) Uani 1 1 d . U . . .
O5E2 O 0.3770(7) 0.5330(12) 0.3054(5) 0.089(5) Uani 1 1 d . U . . .
O6E2 O 0.4623(13) 0.489(2) 0.3486(7) 0.175(11) Uani 1 1 d . U . . .
C1F2 C 0.2530(10) 0.8772(17) 0.3550(5) 0.059(5) Uani 1 1 d . U . . .
H1F2 H 0.247299 0.946493 0.359712 0.071 Uiso 1 1 calc R . . C .
C2F2 C 0.2181(10) 0.8539(16) 0.3283(5) 0.056(5) Uani 1 1 d . U . D 1
H2F2 H 0.231927 0.892455 0.311205 0.068 Uiso 1 1 calc R . . D 1
C3F2 C 0.2270(10) 0.7409(16) 0.3213(5) 0.059(5) Uani 1 1 d . U . . .
H3F2 H 0.211294 0.702057 0.337860 0.071 Uiso 1 1 calc R . . D .
C4F2 C 0.2915(10) 0.7228(15) 0.3197(5) 0.060(5) Uani 1 1 d . U . . .
H4F2 H 0.306113 0.751042 0.300981 0.072 Uiso 1 1 calc R . . . .
C5F2 C 0.3275(10) 0.7610(18) 0.3470(6) 0.073(6) Uani 1 1 d . U . . .
H5F2 H 0.316902 0.724753 0.365189 0.088 Uiso 1 1 calc R . . . .
C6F2 C 0.3916(10) 0.7555(19) 0.3439(7) 0.081(7) Uani 1 1 d . U . . .
H6FC H 0.411693 0.781888 0.362111 0.097 Uiso 1 1 calc R . . . .
H6FD H 0.403213 0.687501 0.342124 0.097 Uiso 1 1 calc R . . . .
O1F2 O 0.2338(6) 0.8212(10) 0.3796(3) 0.060(4) Uani 1 1 d . U . . .
O2F2 O 0.1579(7) 0.8707(11) 0.3312(3) 0.066(4) Uani 1 1 d . U . . .
O3F2 O 0.1957(7) 0.7186(11) 0.2941(3) 0.065(4) Uani 1 1 d . U . . .
O5F2 O 0.3145(7) 0.8606(10) 0.3510(4) 0.072(4) Uani 1 1 d . U . . .
O6F2 O 0.4100(7) 0.8062(13) 0.3187(4) 0.097(6) Uani 1 1 d . U . . .
C1A3 C 0.4071(9) 0.3761(16) 0.1433(4) 0.051(5) Uani 1 1 d . U . . .
H1A3 H 0.403439 0.309463 0.151124 0.062 Uiso 1 1 calc R . . . .
C2A3 C 0.4266(9) 0.3730(16) 0.1115(5) 0.054(5) Uani 1 1 d . U . . .
H2A3 H 0.396332 0.338146 0.098953 0.065 Uiso 1 1 calc R . . . .
C3A3 C 0.4307(9) 0.4746(15) 0.0998(5) 0.046(5) Uani 1 1 d . U . . .
H3A3 H 0.462821 0.508484 0.111420 0.056 Uiso 1 1 calc R . . . .
C4A3 C 0.3757(9) 0.5286(15) 0.1029(5) 0.051(5) Uani 1 1 d . U . . .
H4A3 H 0.345413 0.503708 0.088152 0.061 Uiso 1 1 calc R . . . .
C5A3 C 0.3528(9) 0.5216(16) 0.1343(5) 0.054(5) Uani 1 1 d . U . . .
H5A3 H 0.380651 0.557125 0.148179 0.065 Uiso 1 1 calc R . . . .
C6A3 C 0.2930(11) 0.561(2) 0.1384(7) 0.086(8) Uani 1 1 d . U . . .
H6AE H 0.282248 0.553063 0.159445 0.104 Uiso 1 1 calc R . . . .
H6AF H 0.292287 0.630682 0.133750 0.104 Uiso 1 1 calc R . . . .
O1A3 O 0.4495(6) 0.4255(10) 0.1604(3) 0.053(4) Uani 1 1 d . U . . .
O2A3 O 0.4797(6) 0.3228(9) 0.1103(3) 0.053(4) Uani 1 1 d . U . . .
O3A3 O 0.4436(6) 0.4753(10) 0.0684(3) 0.053(4) Uani 1 1 d . U . . .
O5A3 O 0.3521(6) 0.4238(10) 0.1440(3) 0.062(4) Uani 1 1 d . U . . .
O6A3 O 0.2504(8) 0.5095(18) 0.1180(5) 0.123(7) Uani 1 1 d . U . . .
C1B3 C 0.5371(11) 0.4361(17) 0.2421(5) 0.062(5) Uani 1 1 d . U . . .
H1B3 H 0.553729 0.420221 0.262515 0.074 Uiso 1 1 calc R . . . .
C2B3 C 0.5621(11) 0.3707(17) 0.2194(5) 0.061(5) Uani 1 1 d . U . . .
H2B3 H 0.550583 0.304079 0.224689 0.074 Uiso 1 1 calc R . . . .
C3B3 C 0.5361(9) 0.3906(16) 0.1889(5) 0.049(5) Uani 1 1 d . U . . .
H3B3 H 0.549305 0.455165 0.182371 0.059 Uiso 1 1 calc R . . . .
C4B3 C 0.4704(9) 0.3890(17) 0.1881(4) 0.058(5) Uani 1 1 d . U . . .
H4B3 H 0.456677 0.321518 0.190260 0.070 Uiso 1 1 calc R . . . .
C5B3 C 0.4472(9) 0.4507(17) 0.2136(5) 0.056(5) Uani 1 1 d . U . . .
H5B3 H 0.455287 0.519302 0.208918 0.067 Uiso 1 1 calc R . . . .
C6B3 C 0.3841(9) 0.4411(19) 0.2174(5) 0.068(6) Uani 1 1 d . U . . .
H6BC H 0.372956 0.479439 0.234797 0.081 Uiso 1 1 calc R . . . .
H6BD H 0.362425 0.466170 0.199407 0.081 Uiso 1 1 calc R . . . .
O1B3 O 0.5541(6) 0.5332(11) 0.2338(3) 0.059(4) Uani 1 1 d . U . . .
O2B3 O 0.6242(7) 0.3734(12) 0.2206(3) 0.071(5) Uani 1 1 d . U . . .
O3B3 O 0.5540(6) 0.3199(11) 0.1675(3) 0.061(4) Uani 1 1 d . U . . .
O5B3 O 0.4766(7) 0.4285(11) 0.2413(3) 0.068(4) Uani 1 1 d . U . . .
O6B3 O 0.3689(8) 0.3450(14) 0.2217(4) 0.103(6) Uani 1 1 d . U . . .
C1C3 C 0.6158(10) 0.7879(17) 0.2680(5) 0.060(5) Uani 1 1 d . U . . .
H1C3 H 0.633524 0.838636 0.281270 0.072 Uiso 1 1 calc R . . . .
C2C3 C 0.6597(10) 0.7130(18) 0.2623(5) 0.061(5) Uani 1 1 d . U . . .
H2C3 H 0.672100 0.683788 0.282004 0.073 Uiso 1 1 calc R . . . .
C3C3 C 0.6344(9) 0.6337(16) 0.2423(5) 0.054(5) Uani 1 1 d . U . . .
H3C3 H 0.622543 0.661882 0.222446 0.064 Uiso 1 1 calc R . . . .
C4C3 C 0.5825(10) 0.5941(17) 0.2557(5) 0.063(6) Uani 1 1 d . U . . .
H4C3 H 0.594871 0.555006 0.273552 0.075 Uiso 1 1 calc R . . . .
C5C3 C 0.5381(9) 0.6677(17) 0.2647(5) 0.062(6) Uani 1 1 d . U . . .
H5C3 H 0.519484 0.695567 0.245994 0.074 Uiso 1 1 calc R . . . .
C6C3 C 0.4920(12) 0.630(2) 0.2825(6) 0.085(7) Uani 1 1 d . U . . .
H6CE H 0.464292 0.681577 0.286814 0.102 Uiso 1 1 calc R . . . .
H6CF H 0.470374 0.579636 0.270886 0.102 Uiso 1 1 calc R . . . .
O1C3 O 0.5963(6) 0.8283(11) 0.2402(3) 0.063(4) Uani 1 1 d . U . . .
O2C3 O 0.7105(6) 0.7561(11) 0.2499(3) 0.068(4) Uani 1 1 d . U . . .
O3C3 O 0.6749(7) 0.5594(12) 0.2379(4) 0.076(5) Uani 1 1 d . U . . .
O5C3 O 0.5679(6) 0.7461(12) 0.2816(3) 0.065(4) Uani 1 1 d . U . . .
O6C3 O 0.5145(9) 0.5908(18) 0.3092(5) 0.121(7) Uani 1 1 d . U . . .
C1D3 C 0.5617(9) 1.0865(16) 0.1993(5) 0.051(5) Uani 1 1 d . U . . .
H1D3 H 0.557849 1.156281 0.194681 0.061 Uiso 1 1 calc R . . . .
C2D3 C 0.6239(10) 1.0612(18) 0.2030(5) 0.063(6) Uani 1 1 d . U . . .
H2D3 H 0.641273 1.099483 0.220085 0.076 Uiso 1 1 calc R . . . .
C3D3 C 0.6323(9) 0.9549(18) 0.2106(5) 0.059(5) Uani 1 1 d . U . . .
H3D3 H 0.617150 0.916743 0.193049 0.071 Uiso 1 1 calc R . . . .
C4D3 C 0.5951(9) 0.9308(16) 0.2370(5) 0.053(5) Uani 1 1 d . U . . .
H4D3 H 0.613387 0.960327 0.255504 0.063 Uiso 1 1 calc R . . . .
C5D3 C 0.5337(9) 0.9673(18) 0.2326(5) 0.061(6) Uani 1 1 d . U . . .
H5D3 H 0.514716 0.931655 0.215427 0.073 Uiso 1 1 calc R . . . .
C6D3 C 0.4974(13) 0.952(3) 0.2595(7) 0.106(9) Uani 1 1 d . U . . .
H6DG H 0.458121 0.979242 0.255278 0.128 Uiso 1 1 calc R . . . .
H6DH H 0.492577 0.881964 0.262594 0.128 Uiso 1 1 calc R . . . .
O1D3 O 0.5391(6) 1.0324(10) 0.1747(3) 0.051(4) Uani 1 1 d . U . . .
O2D3 O 0.6558(7) 1.0852(13) 0.1761(4) 0.082(5) Uani 1 1 d . U . . .
O3D3 O 0.6920(6) 0.9293(12) 0.2165(3) 0.070(5) Uani 1 1 d . U . . .
O5D3 O 0.5329(6) 1.0658(11) 0.2253(3) 0.061(4) Uani 1 1 d . U . . .
O6D3 O 0.5218(13) 0.993(2) 0.2865(6) 0.168(11) Uani 1 1 d . U . . .
C1E3 C 0.4212(9) 1.0289(16) 0.1029(5) 0.050(5) Uani 1 1 d . U . . .
H1E3 H 0.392623 1.045036 0.086143 0.060 Uiso 1 1 calc R . . . .
C2E3 C 0.4812(9) 1.0736(16) 0.0971(4) 0.050(5) Uani 1 1 d . U . . .
H2E3 H 0.477546 1.144742 0.095400 0.060 Uiso 1 1 calc R . . . .
C3E3 C 0.5229(9) 1.0477(15) 0.1231(4) 0.044(5) Uani 1 1 d . U . . .
H3E3 H 0.528622 0.976707 0.123147 0.052 Uiso 1 1 calc R . . . .
C4E3 C 0.5006(9) 1.0763(16) 0.1523(5) 0.047(5) Uani 1 1 d . U . . .
H4E3 H 0.501816 1.147504 0.154392 0.057 Uiso 1 1 calc R . . . .
C5E3 C 0.4401(9) 1.0406(18) 0.1558(4) 0.052(5) Uani 1 1 d . U . . .
H5E3 H 0.440589 0.969545 0.158546 0.062 Uiso 1 1 calc R . . . .
C6E3 C 0.4106(10) 1.090(3) 0.1832(5) 0.087(9) Uani 1 1 d . U . . .
H6EG H 0.434306 1.078676 0.201881 0.104 Uiso 1 1 calc R . . . .
H6EH H 0.407385 1.159950 0.179876 0.104 Uiso 1 1 calc R . . . .
O1E3 O 0.4300(5) 0.9284(10) 0.1042(3) 0.048(3) Uani 1 1 d . U . . .
O2E3 O 0.4994(5) 1.0335(10) 0.0693(3) 0.054(4) Uani 1 1 d . U . . .
O3E3 O 0.5777(6) 1.0922(10) 0.1192(3) 0.058(4) Uani 1 1 d . U . . .
O5E3 O 0.4015(6) 1.0660(10) 0.1302(3) 0.052(4) Uani 1 1 d . U . . .
O6E3 O 0.3537(8) 1.0482(14) 0.1851(5) 0.105(6) Uani 1 1 d . U . . .
O1F3 O 0.3861(6) 0.6275(9) 0.0969(3) 0.049(4) Uani 1 1 d . U . . .
O2F3 O 0.4251(6) 0.6551(10) 0.0392(3) 0.053(4) Uani 1 1 d . U . . .
O3F3 O 0.4669(5) 0.8431(10) 0.0507(3) 0.049(4) Uani 1 1 d . U . . .
O5F3 O 0.3157(6) 0.7456(10) 0.0887(3) 0.059(4) Uani 1 1 d . U . . .
O6F3 O 0.2822(13) 0.949(2) 0.1025(7) 0.196(15) Uani 1 1 d . U . . .
C1F3 C 0.3516(9) 0.6776(16) 0.0751(5) 0.050(5) Uani 1 1 d . U . . .
H1F3 H 0.326139 0.630765 0.063707 0.060 Uiso 1 1 calc R . . . .
C2F3 C 0.3913(8) 0.7227(16) 0.0544(5) 0.047(5) Uani 1 1 d . U . . .
H2F3 H 0.366808 0.758038 0.038966 0.056 Uiso 1 1 calc R . . . .
C3F3 C 0.4300(8) 0.7969(15) 0.0714(4) 0.040(4) Uani 1 1 d . U . . .
H3F3 H 0.455088 0.762898 0.086889 0.048 Uiso 1 1 calc R . . . .
C4F3 C 0.3910(9) 0.8661(16) 0.0868(5) 0.049(5) Uani 1 1 d . U . . .
H4F3 H 0.367836 0.904383 0.071567 0.059 Uiso 1 1 calc R . . . .
C5F3 C 0.3510(10) 0.8139(17) 0.1064(6) 0.061(6) Uani 1 1 d . U . . .
H5F3 H 0.374211 0.779232 0.122496 0.074 Uiso 1 1 calc R . . . .
C6F3 C 0.3067(11) 0.8822(19) 0.1208(7) 0.081(7) Uani 1 1 d . U . . .
H6FF H 0.275112 0.842944 0.128819 0.097 Uiso 1 1 calc R . . . .
H6FG H 0.326877 0.915120 0.137880 0.097 Uiso 1 1 calc R . . . .
C1A4 C 0.6879(9) 0.2845(16) 0.0757(5) 0.049(5) Uani 1 1 d . U . . .
H1A4 H 0.669937 0.236361 0.061559 0.058 Uiso 1 1 calc R . . . .
C2A4 C 0.6634(9) 0.2732(16) 0.1060(5) 0.049(5) Uani 1 1 d . U . . .
H2A4 H 0.672138 0.206607 0.113087 0.059 Uiso 1 1 calc R . . . .
C3A4 C 0.6925(9) 0.3417(17) 0.1278(4) 0.051(5) Uani 1 1 d . U . . .
H3A4 H 0.681680 0.408210 0.121482 0.062 Uiso 1 1 calc R . . . .
C4A4 C 0.7572(8) 0.3331(16) 0.1281(4) 0.049(5) Uani 1 1 d . U . . .
H4A4 H 0.769987 0.270513 0.137012 0.059 Uiso 1 1 calc R . . . .
C5A4 C 0.7786(8) 0.3426(17) 0.0969(5) 0.050(5) Uani 1 1 d . U . . .
H5A4 H 0.770861 0.409147 0.089543 0.060 Uiso 1 1 calc R . . . .
C6A4 C 0.8438(9) 0.3203(19) 0.0950(5) 0.064(6) Uani 1 1 d . U . . .
H6AC H 0.866456 0.362389 0.108963 0.076 Uiso 1 1 calc R . . . .
H6AD H 0.851049 0.253182 0.101206 0.076 Uiso 1 1 calc R . . . .
O1A4 O 0.6722(6) 0.3791(10) 0.0661(3) 0.051(4) Uani 1 1 d . U . . .
O2A4 O 0.6019(6) 0.2846(10) 0.1038(3) 0.054(4) Uani 1 1 d . U . . .
O3A4 O 0.6725(6) 0.3267(11) 0.1573(3) 0.064(4) Uani 1 1 d . U . . .
O5A4 O 0.7487(6) 0.2752(10) 0.0768(3) 0.052(4) Uani 1 1 d . U . . .
O6A4 O 0.8633(6) 0.3334(12) 0.0659(3) 0.066(4) Uani 1 1 d . U . . .
C1B4 C 0.6061(8) 0.5242(16) -0.0079(5) 0.048(5) Uani 1 1 d . U . . .
H1B4 H 0.587636 0.540903 -0.027895 0.058 Uiso 1 1 calc R . . . .
C2B4 C 0.5625(9) 0.4725(16) 0.0112(4) 0.047(5) Uani 1 1 d . U . . .
H2B4 H 0.551552 0.411243 0.000867 0.056 Uiso 1 1 calc R . . . .
C3B4 C 0.5907(8) 0.4476(16) 0.0409(4) 0.043(5) Uani 1 1 d . U . . .
H3B4 H 0.601031 0.507671 0.052081 0.052 Uiso 1 1 calc R . . . .
C4B4 C 0.6457(9) 0.3908(16) 0.0359(5) 0.049(5) Uani 1 1 d . U . . .
H4B4 H 0.635742 0.326978 0.026907 0.059 Uiso 1 1 calc R . . . .
C5B4 C 0.6873(8) 0.4439(17) 0.0167(5) 0.052(5) Uani 1 1 d . U . . .
H5B4 H 0.701105 0.503726 0.027077 0.062 Uiso 1 1 calc R . . . .
C6B4 C 0.7374(9) 0.3850(18) 0.0088(5) 0.061(6) Uani 1 1 d . U . . .
H6BA H 0.755414 0.356338 0.027220 0.073 Uiso 1 1 calc R . . . .
H6BB H 0.723341 0.332070 -0.004366 0.073 Uiso 1 1 calc R . . . .
O1B4 O 0.6212(5) 0.6080(10) 0.0084(3) 0.050(3) Uani 1 1 d . U . . .
O2B4 O 0.5104(6) 0.5295(11) 0.0127(3) 0.054(4) Uani 1 1 d . U . . .
O3B4 O 0.5499(6) 0.3922(10) 0.0577(3) 0.055(4) Uani 1 1 d . U . . .
O5B4 O 0.6558(6) 0.4673(11) -0.0112(3) 0.057(4) Uani 1 1 d . U . . .
O6B4 O 0.7813(6) 0.4390(13) -0.0063(3) 0.078(5) Uani 1 1 d . U . . .
C1C4 C 0.6652(9) 0.8916(17) 0.0026(4) 0.053(5) Uani 1 1 d . U . . .
H1C4 H 0.671550 0.959113 -0.003857 0.064 Uiso 1 1 calc R . . . .
C2C4 C 0.5991(9) 0.8708(16) 0.0028(5) 0.050(5) Uani 1 1 d . U . . .
H2C4 H 0.581421 0.877354 -0.017976 0.060 Uiso 1 1 calc R . . . .
C3C4 C 0.5927(9) 0.7684(16) 0.0133(5) 0.051(5) Uani 1 1 d . U . . .
H3C4 H 0.608805 0.761746 0.034374 0.061 Uiso 1 1 calc R . . . .
C4C4 C 0.6233(9) 0.7026(16) -0.0066(5) 0.049(5) Uani 1 1 d . U . . .
H4C4 H 0.602842 0.700034 -0.026786 0.059 Uiso 1 1 calc R . . . .
C5C4 C 0.6852(9) 0.7296(18) -0.0091(5) 0.059(5) Uani 1 1 d . U . . .
H5C4 H 0.704894 0.721758 0.011180 0.071 Uiso 1 1 calc R . . . .
C6C4 C 0.7205(10) 0.6744(19) -0.0311(6) 0.074(7) Uani 1 1 d . U . . .
H6CC H 0.712441 0.605234 -0.028893 0.089 Uiso 1 1 calc R . . . .
H6CD H 0.707699 0.693425 -0.051647 0.089 Uiso 1 1 calc R . . . .
O1C4 O 0.6864(6) 0.8803(11) 0.0316(3) 0.054(4) Uani 1 1 d . U . . .
O2C4 O 0.5720(6) 0.9379(10) 0.0223(3) 0.052(4) Uani 1 1 d . U . . .
O3C4 O 0.5305(5) 0.7419(10) 0.0114(3) 0.050(4) Uani 1 1 d . U . . .
O5C4 O 0.6907(6) 0.8286(12) -0.0175(3) 0.060(4) Uani 1 1 d . U . . .
O6C4 O 0.7798(8) 0.6894(17) -0.0272(5) 0.125(8) Uani 1 1 d . U . . .
C1D4 C 0.7998(9) 0.9993(17) 0.0971(5) 0.057(5) Uani 1 1 d . U . . .
H1D4 H 0.826066 1.045669 0.108129 0.068 Uiso 1 1 calc R . . . .
C2D4 C 0.7370(9) 1.0400(17) 0.0935(5) 0.058(5) Uani 1 1 d . U . . .
H2D4 H 0.738909 1.102125 0.082481 0.069 Uiso 1 1 calc R . . . .
C3D4 C 0.6973(9) 0.9746(18) 0.0757(5) 0.056(5) Uani 1 1 d . U . . .
H3D4 H 0.692465 0.913929 0.087162 0.067 Uiso 1 1 calc R . . . .
C4D4 C 0.7235(8) 0.9506(16) 0.0454(4) 0.049(5) Uani 1 1 d . U . . .
H4D4 H 0.723321 1.009393 0.032660 0.059 Uiso 1 1 calc R . . . .
C5D4 C 0.7858(9) 0.9141(18) 0.0499(5) 0.056(5) Uani 1 1 d . U . . .
H5D4 H 0.785532 0.851840 0.060953 0.067 Uiso 1 1 calc R . . . .
C6D4 C 0.8149(9) 0.9007(18) 0.0213(5) 0.061(6) Uani 1 1 d . U . . .
H6DE H 0.790225 0.859221 0.007982 0.074 Uiso 1 1 calc R . . . .
H6DF H 0.818470 0.963593 0.011357 0.074 Uiso 1 1 calc R . . . .
O1D4 O 0.7975(5) 0.9139(10) 0.1125(3) 0.051(4) Uani 1 1 d . U . . .
O2D4 O 0.7167(6) 1.0596(11) 0.1229(3) 0.065(4) Uani 1 1 d . U . . .
O3D4 O 0.6410(6) 1.0194(11) 0.0709(3) 0.063(4) Uani 1 1 d . U . . .
O5D4 O 0.8192(6) 0.9833(11) 0.0675(3) 0.062(4) Uani 1 1 d . U . . .
O6D4 O 0.8712(6) 0.8590(12) 0.0252(3) 0.066(4) Uani 1 1 d . U . . .
C1E4 C 0.8805(10) 0.7587(18) 0.1797(5) 0.065(5) Uani 1 1 d . U . . .
H1E4 H 0.907003 0.736598 0.196661 0.078 Uiso 1 1 calc R . . . .
C2E4 C 0.8429(10) 0.8371(19) 0.1901(5) 0.064(5) Uani 1 1 d . U . . .
H2E4 H 0.868610 0.891910 0.196431 0.077 Uiso 1 1 calc R . . . .
C3E4 C 0.8042(10) 0.8697(17) 0.1635(5) 0.057(5) Uani 1 1 d . U . . .
H3E4 H 0.776913 0.816513 0.157454 0.068 Uiso 1 1 calc R . . . .
C4E4 C 0.8382(9) 0.8959(17) 0.1378(5) 0.055(5) Uani 1 1 d . U . . .
H4E4 H 0.860907 0.955428 0.142543 0.066 Uiso 1 1 calc R . . . .
C5E4 C 0.8795(9) 0.8174(18) 0.1292(5) 0.058(6) Uani 1 1 d . U . . .
H5E4 H 0.856140 0.761156 0.121779 0.069 Uiso 1 1 calc R . . . .
C6E4 C 0.9226(11) 0.843(2) 0.1065(5) 0.077(7) Uani 1 1 d . U . . .
H6EE H 0.901530 0.872362 0.088881 0.093 Uiso 1 1 calc R . . . .
H6EF H 0.949964 0.891883 0.115061 0.093 Uiso 1 1 calc R . . . .
O1E4 O 0.8440(6) 0.6835(11) 0.1703(3) 0.062(4) Uani 1 1 d . U . . .
O2E4 O 0.8113(6) 0.8089(12) 0.2148(3) 0.072(5) Uani 1 1 d . U . . .
O3E4 O 0.7695(6) 0.9542(10) 0.1717(3) 0.063(4) Uani 1 1 d . U . . .
O5E4 O 0.9141(6) 0.7890(13) 0.1560(3) 0.072(5) Uani 1 1 d . U . . .
O6E4 O 0.9550(7) 0.7624(15) 0.0969(4) 0.098(6) Uani 1 1 d . U . . .
C1F4 C 0.8215(9) 0.3905(19) 0.1695(4) 0.062(5) Uani 1 1 d . U . . .
H1F4 H 0.823715 0.319851 0.172981 0.074 Uiso 1 1 calc R . . . .
C2F4 C 0.7990(10) 0.4420(17) 0.1977(5) 0.057(5) Uani 1 1 d . U . . .
H2F4 H 0.827036 0.429730 0.215070 0.068 Uiso 1 1 calc R . . . .
C3F4 C 0.7974(10) 0.5488(17) 0.1913(5) 0.058(5) Uani 1 1 d . U . . .
H3F4 H 0.768048 0.559403 0.174401 0.069 Uiso 1 1 calc R . . . .
C4F4 C 0.8558(10) 0.5835(17) 0.1811(5) 0.059(5) Uani 1 1 d . U . . .
H4F4 H 0.885794 0.583159 0.198022 0.070 Uiso 1 1 calc R . . . .
C5F4 C 0.8769(9) 0.5256(18) 0.1544(5) 0.059(5) Uani 1 1 d . U . . .
H5F4 H 0.848736 0.536057 0.137019 0.070 Uiso 1 1 calc R . . . .
C6F4 C 0.9365(9) 0.550(2) 0.1450(5) 0.073(7) Uani 1 1 d . U . . .
H6F4 H 0.960662 0.595046 0.155827 0.088 Uiso 0.5 1 calc R . P E 1
H6FE H 0.946121 0.575919 0.126224 0.088 Uiso 0.5 1 calc R . P F 2
O1F4 O 0.7802(6) 0.4111(10) 0.1460(3) 0.054(4) Uani 1 1 d . U . . .
O2F4 O 0.7452(7) 0.4074(12) 0.2044(3) 0.071(4) Uani 1 1 d . U . . .
O3F4 O 0.7799(6) 0.6055(11) 0.2159(3) 0.067(4) Uani 1 1 d . U . . .
O5F4 O 0.8760(6) 0.4255(12) 0.1622(3) 0.065(4) Uani 1 1 d . U . . .
O6F4 O 0.9552(16) 0.503(3) 0.1189(9) 0.109(13) Uani 0.5 1 d . U P G 1
O7F4 O 0.9760(10) 0.529(2) 0.1691(6) 0.056(8) Uani 0.5 1 d . U P G 2
P1 P 0.8573(3) 0.5994(6) 0.04998(17) 0.077(2) Uani 1 1 d . U . . .
O0AA O 0.8970(12) 0.513(2) 0.0564(7) 0.062(8) Uani 0.5 1 d . U P H 1
O2 O 0.8834(12) 0.696(3) 0.0535(6) 0.061(7) Uani 0.5 1 d . U P H 1
O3 O 0.8213(14) 0.588(2) 0.0189(7) 0.068(8) Uani 0.5 1 d . U P H 1
O1B O 0.854(2) 0.497(3) 0.0415(9) 0.121(14) Uani 0.5 1 d . U P H 2
O2B O 0.9167(18) 0.612(4) 0.0660(10) 0.122(14) Uani 0.5 1 d . U P H 2
O3B O 0.845(2) 0.669(4) 0.0268(12) 0.137(18) Uani 0.5 1 d . U P H 2
O4 O 0.8134(9) 0.5988(19) 0.0767(5) 0.134(8) Uani 1 1 d . U . . .
P2 P 0.2609(4) 1.0358(5) 0.25355(19) 0.093(2) Uani 1 1 d . U . . .
O5 O 0.2624(8) 0.9246(12) 0.2429(4) 0.094(5) Uani 1 1 d . U . . .
O6 O 0.2796(11) 1.0375(15) 0.2858(5) 0.125(7) Uani 1 1 d . U . . .
O7 O 0.2989(12) 1.0921(14) 0.2340(6) 0.146(9) Uani 1 1 d . U . . .
O8 O 0.1978(9) 1.0598(14) 0.2510(4) 0.108(6) Uani 1 1 d . U . . .
C1 C 0.7614(11) 0.640(2) 0.0774(6) 0.084(8) Uani 1 1 d . U . . .
H1A H 0.738980 0.619014 0.059210 0.100 Uiso 1 1 calc R . . . .
H1B H 0.768099 0.709832 0.075075 0.100 Uiso 1 1 calc R . . . .
C2 C 0.7250(12) 0.630(3) 0.1007(7) 0.114(11) Uani 1 1 d . U . . .
H2A H 0.749366 0.644183 0.119031 0.136 Uiso 1 1 calc R . . . .
H2B H 0.715556 0.561224 0.101514 0.136 Uiso 1 1 calc R . . . .
C3 C 0.6706(10) 0.679(2) 0.1045(6) 0.081(8) Uani 1 1 d . U . . .
H3A H 0.680011 0.748552 0.104999 0.098 Uiso 1 1 calc R . . . .
H3B H 0.646588 0.668471 0.085884 0.098 Uiso 1 1 calc R . . . .
C4 C 0.6339(12) 0.664(3) 0.1278(7) 0.114(11) Uani 1 1 d . U . . .
H4A H 0.658373 0.669157 0.146521 0.137 Uiso 1 1 calc R . . . .
H4B H 0.621136 0.596312 0.126248 0.137 Uiso 1 1 calc R . . . .
C5 C 0.5805(11) 0.722(3) 0.1323(7) 0.113(11) Uani 1 1 d . U . . .
H5A H 0.593002 0.788978 0.134813 0.136 Uiso 1 1 calc R . . . .
H5B H 0.556175 0.718259 0.113483 0.136 Uiso 1 1 calc R . . . .
C6 C 0.5434(12) 0.700(2) 0.1561(7) 0.097(9) Uani 1 1 d . U . . .
H6A H 0.568498 0.704690 0.174612 0.116 Uiso 1 1 calc R . . . .
H6B H 0.533037 0.631872 0.153678 0.116 Uiso 1 1 calc R . . . .
C7 C 0.4898(12) 0.748(2) 0.1626(7) 0.103(10) Uani 1 1 d . U . . .
H7A H 0.499983 0.816921 0.164974 0.124 Uiso 1 1 calc R . . . .
H7B H 0.464469 0.743747 0.144156 0.124 Uiso 1 1 calc R . . . .
C8 C 0.4534(11) 0.7266(18) 0.1865(5) 0.078(8) Uani 1 1 d . U . . .
H8A H 0.442015 0.658717 0.183569 0.093 Uiso 1 1 calc R . . . .
H8B H 0.479328 0.728155 0.204802 0.093 Uiso 1 1 calc R . . . .
C9 C 0.4020(10) 0.7742(18) 0.1942(6) 0.070(7) Uani 1 1 d . U . . .
H9A H 0.375767 0.776053 0.175961 0.084 Uiso 1 1 calc R . . . .
H9B H 0.412779 0.841238 0.198952 0.084 Uiso 1 1 calc R . . . .
C10 C 0.3675(12) 0.739(2) 0.2186(6) 0.088(8) Uani 1 1 d . U . . .
H10A H 0.392949 0.739617 0.237134 0.106 Uiso 1 1 calc R . . . .
H10B H 0.357820 0.670816 0.214365 0.106 Uiso 1 1 calc R . . . .
C11 C 0.3128(12) 0.7885(19) 0.2251(7) 0.089(8) Uani 1 1 d . U . . .
H11A H 0.290202 0.797998 0.205917 0.107 Uiso 1 1 calc R . . . .
H11B H 0.289638 0.745890 0.237592 0.107 Uiso 1 1 calc R . . . .
C12 C 0.3184(12) 0.8818(17) 0.2402(6) 0.080(8) Uani 1 1 d . U . . .
H12A H 0.337540 0.873151 0.260265 0.096 Uiso 1 1 calc R . . . .
H12B H 0.343215 0.924699 0.228550 0.096 Uiso 1 1 calc R . . . .
P3 P -0.1643(4) 0.3957(6) 0.3282(2) 0.104(3) Uani 1 1 d D U . . .
O9 O -0.213(2) 0.461(3) 0.3407(14) 0.16(2) Uani 0.5 1 d . U P I 1
O10 O -0.1701(19) 0.293(3) 0.3396(9) 0.096(11) Uani 0.5 1 d . U P I 1
O11 O -0.167(2) 0.403(3) 0.2948(9) 0.123(15) Uani 0.5 1 d . U P I 1
O12 O -0.111(2) 0.439(5) 0.3509(12) 0.17(2) Uani 0.5 1 d D U P I 1
O9B O -0.1936(19) 0.486(3) 0.3179(12) 0.115(14) Uani 0.5 1 d . U P I 2
O10B O -0.195(3) 0.352(5) 0.3520(16) 0.20(3) Uani 0.5 1 d . U P I 2
O11B O -0.164(4) 0.316(3) 0.3068(12) 0.21(3) Uani 0.5 1 d . U P I 2
O12B O -0.0924(17) 0.413(6) 0.3342(17) 0.21(3) Uani 0.5 1 d D U P I 2
C13 C -0.0506(19) 0.418(3) 0.3479(10) 0.035(12) Uiso 0.5 1 d D U P I 1
C14 C 0.007(3) 0.439(13) 0.333(2) 0.30(7) Uiso 0.5 1 d D . P I 1
C15 C 0.051(3) 0.440(5) 0.359(2) 0.10(2) Uiso 0.5 1 d D U P I 1
C13B C -0.048(5) 0.389(8) 0.357(3) 0.26(9) Uiso 0.5 1 d D U P I 2
C14B C -0.007(3) 0.475(5) 0.3569(16) 0.11(2) Uiso 0.5 1 d D . P I 2
C15B C 0.049(4) 0.445(7) 0.375(2) 0.14(4) Uiso 0.5 1 d . U P I 2
C16 C 0.097(3) 0.495(5) 0.3737(14) 0.22(2) Uiso 1 1 d . . . . .
C17 C 0.143(3) 0.456(6) 0.3841(17) 0.26(3) Uiso 1 1 d D . . . .
C18 C 0.199(2) 0.509(4) 0.3917(11) 0.186(18) Uiso 1 1 d D . . . .
C19 C 0.261(2) 0.481(4) 0.4032(16) 0.12(2) Uiso 0.5 1 d D . P J 1
C19B C 0.250(2) 0.559(7) 0.408(2) 0.21(5) Uiso 0.5 1 d D . P J 2
C20 C 0.314(2) 0.538(4) 0.4119(11) 0.171(17) Uiso 1 1 d D . . . .
C21 C 0.377(3) 0.525(6) 0.4235(16) 0.26(3) Uiso 1 1 d D . . . .
C22B C 0.417(2) 0.566(5) 0.4245(14) 0.21(2) Uiso 1 1 d D . . K 2
P4A P 0.5304(14) 0.826(3) 0.4159(8) 0.196(11) Uani 0.5 1 d . U P L 1
O13 O 0.468(2) 0.872(5) 0.4201(15) 0.21(2) Uani 0.5 1 d D U P L 1
O14 O 0.561(3) 0.869(8) 0.4439(14) 0.27(4) Uani 0.5 1 d . U P L 1
O15 O 0.511(6) 0.722(7) 0.423(5) 0.43(6) Uani 0.5 1 d . U P L 1
O16 O 0.534(3) 0.871(10) 0.3831(8) 0.34(6) Uani 0.5 1 d D U P L 1
O1W O 0.0376(6) 0.9807(10) 0.4625(3) 0.065(4) Uani 1 1 d . U . . .
O2W O 0.0831(6) 0.4288(10) 0.5654(3) 0.063(4) Uani 1 1 d . U . . .
O3W O 0.1911(9) 0.4343(13) 0.5954(5) 0.114(7) Uani 1 1 d . U . . .
O4W O 0.7350(18) 0.792(4) 0.4269(9) 0.33(3) Uani 1 1 d . U . . .
O5W O 0.2847(8) 0.605(3) 0.5828(5) 0.128(13) Uani 0.75 1 d . U P M 1
O6W O 0.570(3) 0.576(7) 0.5199(15) 0.22(3) Uani 0.5 1 d . U P N 1
O7W O 0.383(4) 0.958(8) 0.487(3) 0.29(4) Uiso 0.5 1 d . U P O 1
O8W O 0.3492(13) 0.909(2) 0.5053(7) 0.066(9) Uiso 0.5 1 d . U P P 2
O9W O -0.309(2) 0.585(4) 0.4729(11) 0.31(3) Uani 1 1 d . U . . .
O10W O 0.298(3) 0.562(6) 0.6274(17) 0.10(2) Uiso 0.25 1 d . U P Q 2
O11W O 0.547(5) 0.194(14) 0.448(4) 0.53(11) Uani 0.5 1 d . U P . .
O12W O 0.642(6) 0.228(5) 0.2664(17) 0.60(8) Uani 1 1 d . U . . .
O13W O 0.6765(15) 0.791(7) 0.3410(9) 0.41(5) Uani 1 1 d . U . . .
O14W O 0.734(2) 0.281(4) 0.2566(12) 0.26(2) Uiso 1 1 d . U . . .
O15W O 0.6914(14) 0.475(3) 0.2981(9) 0.25(2) Uani 1 1 d . U . . .
O16W O 0.2387(9) 0.5573(19) 0.2129(4) 0.127(8) Uani 1 1 d . U . . .
O17W O 0.559(2) 0.413(7) 0.390(3) 0.45(9) Uani 0.5 1 d . U P . .
O18W O 0.5721(14) 0.500(2) 0.6231(7) 0.180(11) Uani 1 1 d . U . . .
O20W O 0.427(3) 0.527(6) 0.642(3) 0.62(8) Uani 1 1 d . U . . .
O21W O 0.6128(9) 0.5007(13) 0.6876(4) 0.107(7) Uani 1 1 d . U . . .
O22W O 0.717(2) 0.223(4) 0.3298(12) 0.31(3) Uani 1 1 d . U . . .
O23W O 0.7829(6) 0.8224(10) 0.2993(3) 0.059(4) Uiso 1 1 d . U . R 1
O24W O 0.8035(14) 0.980(2) 0.3445(6) 0.186(14) Uani 1 1 d . U . . .
O25W O 0.8690(13) 0.9068(18) 0.2630(5) 0.160(11) Uani 1 1 d . U . . .
O26W O 0.903(5) 0.083(4) 0.2279(13) 0.29(5) Uani 0.5 1 d . U P S 1
O27W O -0.0049(12) 0.9213(17) 0.2520(7) 0.159(10) Uani 1 1 d . U . . .
O28W O 0.035(5) 0.035(5) 0.1723(18) 0.30(5) Uani 0.5 1 d . U P . .
O29W O 0.0047(19) 0.327(3) 0.1633(9) 0.25(2) Uani 1 1 d . U . . .
O30W O 0.0566(19) 0.863(4) 0.2051(9) 0.26(2) Uani 1 1 d . U . . .
O31W O 0.0828(19) 0.592(6) 0.1608(16) 0.41(4) Uani 1 1 d . U . . .
O32W O 0.0376(17) 0.768(8) 0.1592(19) 0.29(5) Uani 0.5 1 d . U P . .
O33W O 0.0401(15) 0.364(3) 0.1065(7) 0.220(16) Uani 1 1 d . U . . .
O34W O 0.1787(17) 0.715(2) 0.1897(8) 0.220(16) Uani 1 1 d . U . . .
O35W O 0.1838(15) 0.375(3) 0.1977(7) 0.230(17) Uani 1 1 d . U . . .
O36W O 0.152(2) 0.472(6) 0.1455(15) 0.41(4) Uani 1 1 d . U . . .
O37W O 0.078(2) 0.147(4) 0.0247(9) 0.30(3) Uani 1 1 d . U . . .
O38W O -0.0470(8) 0.1376(15) 0.0082(4) 0.107(7) Uani 1 1 d . U . . .
O39W O 0.9474(19) 0.441(3) 0.0060(9) 0.28(2) Uani 1 1 d . U . . .
O40W O 0.0516(5) 0.3516(9) 0.0211(3) 0.047(4) Uiso 1 1 d . U . . .
O41W O 0.1666(14) 0.347(2) 0.0544(7) 0.185(12) Uani 1 1 d . U . . .
O42W O 0.1413(18) 0.275(4) 0.1111(7) 0.252(19) Uani 1 1 d . U . . .
O43W O 0.2446(7) 0.6389(13) 0.0120(4) 0.089(5) Uani 1 1 d . U . . .
O44W O 0.8472(11) 0.185(3) 0.0248(8) 0.24(2) Uani 1 1 d . U . . .
O45W O 0.3549(6) 0.6403(10) -0.0113(3) 0.064(4) Uani 1 1 d . U . . .
O46W O 0.5322(7) 0.1933(11) 0.0400(3) 0.069(4) Uani 1 1 d . U . . .
O47W O 0.9769(10) 0.267(2) 0.0656(6) 0.171(12) Uani 1 1 d . U . . .
O48W O 0.1226(17) 0.818(2) 0.0277(9) 0.224(15) Uani 1 1 d . U . . .
O49W O 0.2150(10) 0.538(2) 0.0584(5) 0.155(10) Uani 1 1 d . U . . .
O50W O 0.170(2) 0.743(4) 0.092(2) 0.40(4) Uani 1 1 d . U . . .
O51W O 0.1975(12) 0.929(5) 0.0636(7) 0.32(3) Uani 1 1 d . U . . .
O53W O 0.0462(14) 0.869(4) 0.0648(8) 0.243(19) Uani 1 1 d . U . . .
O54W O 0.9939(16) 0.730(4) 0.0268(12) 0.30(3) Uani 1 1 d . U . . .
O55W O -0.0582(15) 0.014(3) 0.0443(7) 0.25(2) Uani 1 1 d . U . . .
O56W O 0.130(2) 0.100(5) 0.0754(14) 0.33(3) Uiso 1 1 d . U . . .
O57W O 0.066(3) 0.044(9) 0.1166(13) 0.28(5) Uani 0.5 1 d . U P . .
O58W O 0.186(3) 0.906(10) 0.1560(19) 0.73(10) Uani 1 1 d . U . . .
O59W O 0.2641(11) 0.2792(17) 0.2287(8) 0.167(11) Uani 1 1 d . U . . .
O60W O 0.146(2) 0.085(4) 0.1962(10) 0.33(3) Uani 1 1 d . U . . .
K1 K 0.1590(4) 0.8144(6) 0.24041(18) 0.123(3) Uani 1 1 d . U . . .
O62W O 0.3994(12) 0.200(2) 0.2599(7) 0.181(11) Uani 1 1 d . U . . .
O63W O 0.502(3) 0.195(3) 0.2877(10) 0.29(2) Uani 1 1 d . U . . .
O64W O 0.505(3) 0.663(7) 0.6507(12) 0.50(6) Uani 1 1 d . U . . .
O65W O 0.738(3) 0.384(5) 0.2642(13) 0.18(2) Uiso 0.5 1 d . U P T 1
O66W O 0.7704(18) 0.205(4) 0.2715(12) 0.14(2) Uani 0.5 1 d . U P T 2
O69W O 0.556(2) 0.741(5) 0.3460(8) 0.29(3) Uani 1 1 d . U . . .
O68W O 0.711(4) 0.985(6) 0.3160(14) 0.43(4) Uani 1 1 d . U . . .
O70W O -0.0547(16) 0.103(3) 0.1018(9) 0.222(15) Uani 1 1 d . U . . .
O71W O -0.104(3) 0.166(3) 0.1538(11) 0.34(3) Uani 1 1 d . U . . .
O72W O 0.843(2) 0.081(5) 0.1857(17) 0.75(11) Uani 1 1 d . U . . .
O73W O 0.7603(14) 0.169(2) 0.1898(8) 0.207(16) Uani 1 1 d . U . . .
O74W O 0.752(2) 0.021(3) 0.2670(9) 0.29(2) Uani 1 1 d . U . . .
O75W O 0.2699(13) 0.114(3) 0.1440(11) 0.26(2) Uani 1 1 d . U . . .
O76W O 0.5317(9) 0.844(2) 0.3328(5) 0.127(9) Uani 1 1 d . U . . .
O77W O 0.0618(11) 0.692(5) 0.1061(9) 0.29(3) Uani 1 1 d . U . . .
O78W O 0.0098(15) 0.515(4) 0.0752(10) 0.28(2) Uani 1 1 d . U . . .
O79W O 0.084(2) 0.516(4) 0.0338(13) 0.32(3) Uiso 1 1 d . U . . .
O80W O 0.523(5) 0.967(6) 0.479(2) 0.36(7) Uani 0.5 1 d . U P . .
O81W O 0.1097(8) 0.9511(12) 0.2798(4) 0.099(6) Uani 1 1 d . U . . .
O82W O 0.245(2) 0.302(3) 0.1403(18) 0.21(3) Uani 0.5 1 d . U P . .
O83W O 0.614(4) 0.508(14) 0.3342(16) 0.50(10) Uani 0.5 1 d . U P . .
O84W O 0.704(4) 0.419(7) 0.375(2) 0.25(3) Uiso 0.5 1 d . U P . .
O85W O 0.407(5) 1.096(9) 0.580(3) 0.31(5) Uiso 0.5 1 d . U P U 1
O86W O 0.563(4) 0.731(10) 0.399(2) 0.38(8) Uani 0.5 1 d . U P V 2
O87W O 0.686(4) 0.613(8) 0.4018(19) 0.37(7) Uani 0.5 1 d . U P . .
O17 O 0.598(2) 0.625(5) 0.485(2) 0.42(9) Uani 0.5 1 d . U P W 2
O89W O 0.542(6) 0.674(7) 0.466(5) 0.44(9) Uani 0.5 1 d . U P X 1
O90W O 0.487(9) 0.547(13) 0.437(3) 0.50(11) Uani 0.5 1 d . U P K 2
O26X O 0.8257(19) 0.118(3) 0.2464(11) 0.125(15) Uiso 0.5 1 d . . P Y 2
O92W O 0.105(3) 0.255(9) 0.1791(17) 0.41(9) Uani 0.5 1 d . . P . .
O91W O 0.369(4) 0.524(7) 0.570(2) 0.49(5) Uiso 1 1 d . . . . .


_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
C1A1 H1A1 1.0000 . ?
C1A1 C2A1 1.52(3) . ?
C1A1 O1A1 1.41(2) . ?
C1A1 O5A1 1.43(2) . ?
C2A1 H2A1 1.0000 . ?
C2A1 C3A1 1.54(3) . ?
C2A1 O2A1 1.42(2) . ?
C3A1 H3A1 1.0000 . ?
C3A1 C4A1 1.54(3) . ?
C3A1 O3A1 1.44(2) . ?
C4A1 H4A1 1.0000 . ?
C4A1 C5A1 1.50(3) . ?
C4A1 O1F1 1.41(2) . ?
C5A1 H5A1 1.0000 . ?
C5A1 C6A1 1.51(3) . ?
C5A1 O5A1 1.46(2) . ?
C6A1 O6A1 1.57(5) . ?
C6A1 O7A1 1.57(5) . ?
O1A1 C4B1 1.44(3) . ?
C1B1 H1B1 1.0000 . ?
C1B1 C2B1 1.52(3) . ?
C1B1 O1B1 1.42(2) . ?
C1B1 O5B1 1.37(3) . ?
C2B1 H2B1 1.0000 . ?
C2B1 C3B1 1.50(3) . ?
C2B1 O2B1 1.42(2) . ?
C3B1 H3B1 1.0000 . ?
C3B1 C4B1 1.50(3) . ?
C3B1 O3B1 1.42(2) . ?
C4B1 H4B1 1.0000 . ?
C4B1 C5B1 1.53(3) . ?
C5B1 H5B1 1.0000 . ?
C5B1 C6B1 1.49(3) . ?
C5B1 O5B1 1.45(2) . ?
C6B1 O6B1 1.44(3) . ?
O1B1 C4C1 1.42(2) . ?
C1C1 H1C1 1.0000 . ?
C1C1 C2C1 1.51(3) . ?
C1C1 O1C1 1.42(3) . ?
C1C1 O5C1 1.41(3) . ?
C2C1 H2C1 1.0000 . ?
C2C1 C3C1 1.45(3) . ?
C2C1 O2C1 1.43(3) . ?
C3C1 H3C1 1.0000 . ?
C3C1 C4C1 1.52(3) . ?
C3C1 O3C1 1.44(3) . ?
C4C1 H4C1 1.0000 . ?
C4C1 C5C1 1.54(3) . ?
C5C1 H5C1 1.0000 . ?
C5C1 C6C1 1.55(3) . ?
C5C1 O5C1 1.40(2) . ?
C6C1 H6CA 0.9900 . ?
C6C1 H6CB 0.9900 . ?
C6C1 O6C1 1.39(3) . ?
O1C1 C4D1 1.42(3) . ?
O2C1 K1 3.097(17) . ?
O3C1 K1 3.175(17) . ?
C1D1 H1D1 1.0000 . ?
C1D1 C2D1 1.54(3) . ?
C1D1 O1D1 1.42(2) . ?
C1D1 O5D1 1.42(3) . ?
C2D1 H2D1 1.0000 . ?
C2D1 C3D1 1.54(3) . ?
C2D1 O2D1 1.44(3) . ?
C3D1 H3D1 1.0000 . ?
C3D1 C4D1 1.50(3) . ?
C3D1 O3D1 1.43(3) . ?
C4D1 H4D1 1.0000 . ?
C4D1 C5D1 1.54(3) . ?
C5D1 H5D1 1.0000 . ?
C5D1 C6D1 1.45(3) . ?
C5D1 O5D1 1.44(3) . ?
C6D1 H6DA 0.9900 . ?
C6D1 H6DB 0.9900 . ?
C6D1 O6D1 1.41(3) . ?
O1D1 C4E1 1.45(2) . ?
C1E1 H1E1 1.0000 . ?
C1E1 C2E1 1.52(3) . ?
C1E1 O1E1 1.44(2) . ?
C1E1 O5E1 1.38(2) . ?
C2E1 H2E1 1.0000 . ?
C2E1 C3E1 1.50(3) . ?
C2E1 O2E1 1.42(2) . ?
C3E1 H3E1 1.0000 . ?
C3E1 C4E1 1.51(3) . ?
C3E1 O3E1 1.47(2) . ?
C4E1 H4E1 1.0000 . ?
C4E1 C5E1 1.53(3) . ?
C5E1 H5E1 1.0000 . ?
C5E1 C6E1 1.48(3) . ?
C5E1 O5E1 1.51(2) . ?
C6E1 H6EA 0.9900 . ?
C6E1 H6EB 0.9900 . ?
C6E1 O6E1 1.41(3) . ?
O1E1 C4F1 1.43(2) . ?
C1F1 H1F1 1.0000 . ?
C1F1 C2F1 1.49(3) . ?
C1F1 O1F1 1.40(2) . ?
C1F1 O5F1 1.42(2) . ?
C2F1 H2F1 1.0000 . ?
C2F1 C3F1 1.52(3) . ?
C2F1 O2F1 1.43(2) . ?
C3F1 H3F1 1.0000 . ?
C3F1 C4F1 1.50(3) . ?
C3F1 O3F1 1.43(2) . ?
C4F1 H4F1 1.0000 . ?
C4F1 C5F1 1.48(3) . ?
C5F1 H5F1 1.0000 . ?
C5F1 C6F1 1.52(3) . ?
C5F1 O5F1 1.42(2) . ?
C6F1 H6FA 0.9900 . ?
C6F1 H6FB 0.9900 . ?
C6F1 O6F1 1.44(3) . ?
C1A2 H1A2 1.0000 . ?
C1A2 C2A2 1.53(3) . ?
C1A2 O1A2 1.41(2) . ?
C1A2 O5A2 1.41(2) . ?
C2A2 H2A2 1.0000 . ?
C2A2 C3A2 1.47(3) . ?
C2A2 O2A2 1.44(2) . ?
C3A2 H3A2 1.0000 . ?
C3A2 C4A2 1.47(3) . ?
C3A2 O3A2 1.46(2) . ?
C4A2 H4A2 1.0000 . ?
C4A2 C5A2 1.53(3) . ?
C4A2 O1F2 1.46(2) . ?
C5A2 H5A2 1.0000 . ?
C5A2 C6A2 1.73(4) . ?
C5A2 O5A2 1.44(3) . ?
C6A2 H6AA 0.9900 . ?
C6A2 H6AB 0.9900 . ?
C6A2 O6A2 1.47(4) . ?
O1A2 C4B2 1.45(2) . ?
C1B2 H1B2 1.0000 . ?
C1B2 C2B2 1.51(3) . ?
C1B2 O1B2 1.41(3) . ?
C1B2 O5B2 1.41(3) . ?
C2B2 H2B2 1.0000 . ?
C2B2 C3B2 1.52(3) . ?
C2B2 O2B2 1.42(2) . ?
C3B2 H3B2 1.0000 . ?
C3B2 C4B2 1.55(3) . ?
C3B2 O3B2 1.43(2) . ?
C4B2 H4B2 1.0000 . ?
C4B2 C5B2 1.46(3) . ?
C5B2 H5B2 1.0000 . ?
C5B2 C6B2 1.55(3) . ?
C5B2 O5B2 1.47(3) . ?
C6B2 O6B2 1.41(4) . ?
C6B2 O7B2 1.41(3) . ?
O1B2 C4C2 1.47(3) . ?
C1C2 H1C2 1.0000 . ?
C1C2 C2C2 1.50(3) . ?
C1C2 O1C2 1.38(3) . ?
C1C2 O5C2 1.44(3) . ?
C2C2 H2C2 1.0000 . ?
C2C2 C3C2 1.49(3) . ?
C2C2 O2C2 1.41(2) . ?
C3C2 H3C2 1.0000 . ?
C3C2 C4C2 1.47(3) . ?
C3C2 O3C2 1.49(2) . ?
C4C2 H4C2 1.0000 . ?
C4C2 C5C2 1.49(3) . ?
C5C2 H5C2 1.0000 . ?
C5C2 C6C2 1.49(4) . ?
C5C2 O5C2 1.47(3) . ?
C6C2 O6C2 1.32(5) . ?
C6C2 O7C2 1.29(4) . ?
O1C2 C4D2 1.46(3) . ?
C1D2 H1D2 1.0000 . ?
C1D2 C2D2 1.48(3) . ?
C1D2 O1D2 1.39(3) . ?
C1D2 O5D2 1.41(3) . ?
C2D2 H2D2 1.0000 . ?
C2D2 C3D2 1.49(3) . ?
C2D2 O2D2 1.45(3) . ?
C3D2 H3D2 1.0000 . ?
C3D2 C4D2 1.52(3) . ?
C3D2 O3D2 1.47(3) . ?
C4D2 H4D2 1.0000 . ?
C4D2 C5D2 1.51(3) . ?
C5D2 H5D2 1.0000 . ?
C5D2 C6D2 1.50(4) . ?
C5D2 O5D2 1.44(3) . ?
C6D2 H6DC 0.9900 . ?
C6D2 H6DD 0.9900 . ?
C6D2 O6D2 1.40(4) . ?
O1D2 C4E2 1.47(3) . ?
C1E2 H1E2 1.0000 . ?
C1E2 C2E2 1.47(3) . ?
C1E2 O1E2 1.40(3) . ?
C1E2 O5E2 1.41(3) . ?
C2E2 H2E2 1.0000 . ?
C2E2 C3E2 1.52(3) . ?
C2E2 O2E2 1.46(3) . ?
C3E2 H3E2 1.0000 . ?
C3E2 C4E2 1.42(3) . ?
C3E2 O3E2 1.44(3) . ?
C4E2 H4E2 1.0000 . ?
C4E2 C5E2 1.54(3) . ?
C5E2 H5E2 1.0000 . ?
C5E2 C6E2 1.80(4) . ?
C5E2 O5E2 1.44(3) . ?
C6E2 H6EC 0.9900 . ?
C6E2 H6ED 0.9900 . ?
C6E2 O6E2 1.33(4) . ?
O1E2 C4F2 1.46(3) . ?
C1F2 H1F2 1.0000 . ?
C1F2 C2F2 1.45(3) . ?
C1F2 O1F2 1.43(3) . ?
C1F2 O5F2 1.45(3) . ?
C2F2 H2F2 1.0000 . ?
C2F2 C3F2 1.62(3) . ?
C2F2 O2F2 1.41(3) . ?
C3F2 H3F2 1.0000 . ?
C3F2 C4F2 1.51(3) . ?
C3F2 O3F2 1.42(3) . ?
C4F2 H4F2 1.0000 . ?
C4F2 C5F2 1.54(3) . ?
C5F2 H5F2 1.0000 . ?
C5F2 C6F2 1.49(3) . ?
C5F2 O5F2 1.44(3) . ?
C6F2 H6FC 0.9900 . ?
C6F2 H6FD 0.9900 . ?
C6F2 O6F2 1.41(3) . ?
O3F2 K1 2.843(17) . ?
C1A3 H1A3 1.0000 . ?
C1A3 C2A3 1.51(3) . ?
C1A3 O1A3 1.39(2) . ?
C1A3 O5A3 1.43(2) . ?
C2A3 H2A3 1.0000 . ?
C2A3 C3A3 1.52(3) . ?
C2A3 O2A3 1.41(2) . ?
C3A3 H3A3 1.0000 . ?
C3A3 C4A3 1.48(3) . ?
C3A3 O3A3 1.45(2) . ?
C4A3 H4A3 1.0000 . ?
C4A3 C5A3 1.53(3) . ?
C4A3 O1F3 1.43(2) . ?
C5A3 H5A3 1.0000 . ?
C5A3 C6A3 1.50(3) . ?
C5A3 O5A3 1.43(3) . ?
C6A3 H6AE 0.9900 . ?
C6A3 H6AF 0.9900 . ?
C6A3 O6A3 1.50(3) . ?
O1A3 C4B3 1.40(2) . ?
C1B3 H1B3 1.0000 . ?
C1B3 C2B3 1.50(3) . ?
C1B3 O1B3 1.46(3) . ?
C1B3 O5B3 1.39(3) . ?
C2B3 H2B3 1.0000 . ?
C2B3 C3B3 1.49(3) . ?
C2B3 O2B3 1.42(3) . ?
C3B3 H3B3 1.0000 . ?
C3B3 C4B3 1.51(3) . ?
C3B3 O3B3 1.45(2) . ?
C4B3 H4B3 1.0000 . ?
C4B3 C5B3 1.55(3) . ?
C5B3 H5B3 1.0000 . ?
C5B3 C6B3 1.47(3) . ?
C5B3 O5B3 1.42(3) . ?
C6B3 H6BC 0.9900 . ?
C6B3 H6BD 0.9900 . ?
C6B3 O6B3 1.40(3) . ?
O1B3 C4C3 1.43(3) . ?
C1C3 H1C3 1.0000 . ?
C1C3 C2C3 1.48(3) . ?
C1C3 O1C3 1.42(2) . ?
C1C3 O5C3 1.41(3) . ?
C2C3 H2C3 1.0000 . ?
C2C3 C3C3 1.52(3) . ?
C2C3 O2C3 1.45(3) . ?
C3C3 H3C3 1.0000 . ?
C3C3 C4C3 1.47(3) . ?
C3C3 O3C3 1.41(3) . ?
C4C3 H4C3 1.0000 . ?
C4C3 C5C3 1.51(3) . ?
C5C3 H5C3 1.0000 . ?
C5C3 C6C3 1.45(3) . ?
C5C3 O5C3 1.48(3) . ?
C6C3 H6CE 0.9900 . ?
C6C3 H6CF 0.9900 . ?
C6C3 O6C3 1.39(3) . ?
O1C3 C4D3 1.44(3) . ?
C1D3 H1D3 1.0000 . ?
C1D3 C2D3 1.47(3) . ?
C1D3 O1D3 1.41(2) . ?
C1D3 O5D3 1.39(3) . ?
C2D3 H2D3 1.0000 . ?
C2D3 C3D3 1.53(3) . ?
C2D3 O2D3 1.48(3) . ?
C3D3 H3D3 1.0000 . ?
C3D3 C4D3 1.53(3) . ?
C3D3 O3D3 1.43(2) . ?
C4D3 H4D3 1.0000 . ?
C4D3 C5D3 1.50(3) . ?
C5D3 H5D3 1.0000 . ?
C5D3 C6D3 1.51(3) . ?
C5D3 O5D3 1.42(3) . ?
C6D3 H6DG 0.9900 . ?
C6D3 H6DH 0.9900 . ?
C6D3 O6D3 1.43(4) . ?
O1D3 C4E3 1.44(2) . ?
C1E3 H1E3 1.0000 . ?
C1E3 C2E3 1.54(3) . ?
C1E3 O1E3 1.42(2) . ?
C1E3 O5E3 1.42(2) . ?
C2E3 H2E3 1.0000 . ?
C2E3 C3E3 1.52(3) . ?
C2E3 O2E3 1.44(2) . ?
C3E3 H3E3 1.0000 . ?
C3E3 C4E3 1.48(3) . ?
C3E3 O3E3 1.42(2) . ?
C4E3 H4E3 1.0000 . ?
C4E3 C5E3 1.49(3) . ?
C5E3 H5E3 1.0000 . ?
C5E3 C6E3 1.58(3) . ?
C5E3 O5E3 1.46(2) . ?
C6E3 H6EG 0.9900 . ?
C6E3 H6EH 0.9900 . ?
C6E3 O6E3 1.44(3) . ?
O1E3 C4F3 1.45(2) . ?
O1F3 C1F3 1.42(2) . ?
O2F3 C2F3 1.42(2) . ?
O3F3 C3F3 1.44(2) . ?
O5F3 C1F3 1.41(2) . ?
O5F3 C5F3 1.46(3) . ?
O6F3 C6F3 1.35(3) . ?
C1F3 H1F3 1.0000 . ?
C1F3 C2F3 1.47(3) . ?
C2F3 H2F3 1.0000 . ?
C2F3 C3F3 1.54(3) . ?
C3F3 H3F3 1.0000 . ?
C3F3 C4F3 1.51(3) . ?
C4F3 H4F3 1.0000 . ?
C4F3 C5F3 1.49(3) . ?
C5F3 H5F3 1.0000 . ?
C5F3 C6F3 1.55(3) . ?
C6F3 H6FF 0.9900 . ?
C6F3 H6FG 0.9900 . ?
C1A4 H1A4 1.0000 . ?
C1A4 C2A4 1.50(3) . ?
C1A4 O1A4 1.43(3) . ?
C1A4 O5A4 1.40(2) . ?
C2A4 H2A4 1.0000 . ?
C2A4 C3A4 1.50(3) . ?
C2A4 O2A4 1.42(2) . ?
C3A4 H3A4 1.0000 . ?
C3A4 C4A4 1.49(3) . ?
C3A4 O3A4 1.43(2) . ?
C4A4 H4A4 1.0000 . ?
C4A4 C5A4 1.50(3) . ?
C4A4 O1F4 1.44(2) . ?
C5A4 H5A4 1.0000 . ?
C5A4 C6A4 1.53(3) . ?
C5A4 O5A4 1.45(2) . ?
C6A4 H6AC 0.9900 . ?
C6A4 H6AD 0.9900 . ?
C6A4 O6A4 1.41(3) . ?
O1A4 C4B4 1.47(2) . ?
C1B4 H1B4 1.0000 . ?
C1B4 C2B4 1.53(3) . ?
C1B4 O1B4 1.41(2) . ?
C1B4 O5B4 1.40(2) . ?
C2B4 H2B4 1.0000 . ?
C2B4 C3B4 1.49(3) . ?
C2B4 O2B4 1.44(2) . ?
C3B4 H3B4 1.0000 . ?
C3B4 C4B4 1.52(3) . ?
C3B4 O3B4 1.45(2) . ?
C4B4 H4B4 1.0000 . ?
C4B4 C5B4 1.51(3) . ?
C5B4 H5B4 1.0000 . ?
C5B4 C6B4 1.47(3) . ?
C5B4 O5B4 1.45(2) . ?
C6B4 H6BA 0.9900 . ?
C6B4 H6BB 0.9900 . ?
C6B4 O6B4 1.45(3) . ?
O1B4 C4C4 1.48(2) . ?
C1C4 H1C4 1.0000 . ?
C1C4 C2C4 1.55(3) . ?
C1C4 O1C4 1.37(2) . ?
C1C4 O5C4 1.41(2) . ?
C2C4 H2C4 1.0000 . ?
C2C4 C3C4 1.52(3) . ?
C2C4 O2C4 1.44(2) . ?
C3C4 H3C4 1.0000 . ?
C3C4 C4C4 1.48(3) . ?
C3C4 O3C4 1.47(2) . ?
C4C4 H4C4 1.0000 . ?
C4C4 C5C4 1.48(3) . ?
C5C4 H5C4 1.0000 . ?
C5C4 C6C4 1.52(3) . ?
C5C4 O5C4 1.44(3) . ?
C6C4 H6CC 0.9900 . ?
C6C4 H6CD 0.9900 . ?
C6C4 O6C4 1.38(3) . ?
O1C4 C4D4 1.42(2) . ?
C1D4 H1D4 1.0000 . ?
C1D4 C2D4 1.55(3) . ?
C1D4 O1D4 1.38(3) . ?
C1D4 O5D4 1.44(3) . ?
C2D4 H2D4 1.0000 . ?
C2D4 C3D4 1.49(3) . ?
C2D4 O2D4 1.44(3) . ?
C3D4 H3D4 1.0000 . ?
C3D4 C4D4 1.55(3) . ?
C3D4 O3D4 1.44(2) . ?
C4D4 H4D4 1.0000 . ?
C4D4 C5D4 1.52(3) . ?
C5D4 H5D4 1.0000 . ?
C5D4 C6D4 1.49(3) . ?
C5D4 O5D4 1.44(3) . ?
C6D4 H6DE 0.9900 . ?
C6D4 H6DF 0.9900 . ?
C6D4 O6D4 1.42(2) . ?
O1D4 C4E4 1.46(2) . ?
C1E4 H1E4 1.0000 . ?
C1E4 C2E4 1.48(3) . ?
C1E4 O1E4 1.40(3) . ?
C1E4 O5E4 1.40(3) . ?
C2E4 H2E4 1.0000 . ?
C2E4 C3E4 1.52(3) . ?
C2E4 O2E4 1.41(3) . ?
C3E4 H3E4 1.0000 . ?
C3E4 C4E4 1.47(3) . ?
C3E4 O3E4 1.48(3) . ?
C4E4 H4E4 1.0000 . ?
C4E4 C5E4 1.51(3) . ?
C5E4 H5E4 1.0000 . ?
C5E4 C6E4 1.50(3) . ?
C5E4 O5E4 1.46(3) . ?
C6E4 H6EE 0.9900 . ?
C6E4 H6EF 0.9900 . ?
C6E4 O6E4 1.43(3) . ?
O1E4 C4F4 1.50(3) . ?
C1F4 H1F4 1.0000 . ?
C1F4 C2F4 1.56(3) . ?
C1F4 O1F4 1.41(2) . ?
C1F4 O5F4 1.39(3) . ?
C2F4 H2F4 1.0000 . ?
C2F4 C3F4 1.52(3) . ?
C2F4 O2F4 1.37(3) . ?
C3F4 H3F4 1.0000 . ?
C3F4 C4F4 1.52(3) . ?
C3F4 O3F4 1.43(2) . ?
C4F4 H4F4 1.0000 . ?
C4F4 C5F4 1.54(3) . ?
C5F4 H5F4 1.0000 . ?
C5F4 C6F4 1.49(3) . ?
C5F4 O5F4 1.44(3) . ?
C6F4 H6F4 0.9500 . ?
C6F4 H6FE 0.9500 . ?
C6F4 O6F4 1.43(4) . ?
C6F4 O7F4 1.41(3) . ?
P1 O0AA 1.53(3) . ?
P1 O2 1.48(3) . ?
P1 O3 1.59(3) . ?
P1 O1B 1.48(4) . ?
P1 O2B 1.52(4) . ?
P1 O3B 1.45(5) . ?
P1 O4 1.60(2) . ?
O4 C1 1.33(3) . ?
P2 O5 1.624(19) . ?
P2 O6 1.49(2) . ?
P2 O7 1.49(2) . ?
P2 O8 1.49(2) . ?
O5 C12 1.43(3) . ?
O5 K1 2.83(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.37(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.44(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.39(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.49(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.42(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.44(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.42(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.41(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.47(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.48(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.47(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
P3 O9 1.56(4) . ?
P3 O10 1.53(4) . ?
P3 O11 1.50(4) . ?
P3 O12 1.66(4) . ?
P3 O9B 1.49(4) . ?
P3 O10B 1.44(6) . ?
P3 O11B 1.47(5) . ?
P3 O12B 1.68(4) . ?
O12 C13 1.43(3) . ?
O12B C13B 1.45(3) . ?
C13 C14 1.54(3) . ?
C14 C15 1.50(3) . ?
C15 C16 1.44(9) . ?
C13B C14B 1.53(3) . ?
C14B C15B 1.53(11) . ?
C15B C16 1.31(10) . ?
C16 C17 1.27(8) . ?
C17 C18 1.50(3) . ?
C18 C19 1.54(3) . ?
C18 C19B 1.52(3) . ?
C19 C20 1.49(3) . ?
C19B C20 1.51(3) . ?
C20 C21 1.51(3) . ?
C21 C22B 1.08(7) . ?
C22B O90W 1.71(18) . ?
P4A O13 1.58(6) . ?
P4A O14 1.53(8) . ?
P4A O15 1.56(12) . ?
P4A O16 1.60(8) . ?
O14W O65W 1.48(7) . ?
O14W O66W 1.49(6) . ?
O30W K1 2.85(4) . ?
O34W K1 2.72(4) . ?
K1 O81W 2.867(19) . ?
O69W O76W 1.63(7) . ?

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
C2A1 C1A1 H1A1 110.0 . . ?
O1A1 C1A1 H1A1 110.0 . . ?
O1A1 C1A1 C2A1 107.3(16) . . ?
O1A1 C1A1 O5A1 109.1(16) . . ?
O5A1 C1A1 H1A1 110.0 . . ?
O5A1 C1A1 C2A1 110.4(16) . . ?
C1A1 C2A1 H2A1 110.2 . . ?
C1A1 C2A1 C3A1 107.7(17) . . ?
C3A1 C2A1 H2A1 110.2 . . ?
O2A1 C2A1 C1A1 109.4(16) . . ?
O2A1 C2A1 H2A1 110.2 . . ?
O2A1 C2A1 C3A1 109.0(15) . . ?
C2A1 C3A1 H3A1 108.9 . . ?
C4A1 C3A1 C2A1 111.1(16) . . ?
C4A1 C3A1 H3A1 108.9 . . ?
O3A1 C3A1 C2A1 112.1(15) . . ?
O3A1 C3A1 H3A1 108.9 . . ?
O3A1 C3A1 C4A1 106.8(15) . . ?
C3A1 C4A1 H4A1 109.6 . . ?
C5A1 C4A1 C3A1 111.4(16) . . ?
C5A1 C4A1 H4A1 109.6 . . ?
O1F1 C4A1 C3A1 106.2(15) . . ?
O1F1 C4A1 H4A1 109.6 . . ?
O1F1 C4A1 C5A1 110.6(17) . . ?
C4A1 C5A1 H5A1 107.8 . . ?
C4A1 C5A1 C6A1 113.6(19) . . ?
C6A1 C5A1 H5A1 107.8 . . ?
O5A1 C5A1 C4A1 112.4(18) . . ?
O5A1 C5A1 H5A1 107.8 . . ?
O5A1 C5A1 C6A1 107.1(18) . . ?
C5A1 C6A1 O6A1 105(2) . . ?
C5A1 C6A1 O7A1 108(2) . . ?
C1A1 O1A1 C4B1 119.8(16) . . ?
C1A1 O5A1 C5A1 113.6(15) . . ?
C2B1 C1B1 H1B1 109.2 . . ?
O1B1 C1B1 H1B1 109.2 . . ?
O1B1 C1B1 C2B1 106.4(18) . . ?
O5B1 C1B1 H1B1 109.2 . . ?
O5B1 C1B1 C2B1 111.1(17) . . ?
O5B1 C1B1 O1B1 111.6(18) . . ?
C1B1 C2B1 H2B1 107.2 . . ?
C3B1 C2B1 C1B1 110.7(19) . . ?
C3B1 C2B1 H2B1 107.2 . . ?
O2B1 C2B1 C1B1 110.5(17) . . ?
O2B1 C2B1 H2B1 107.2 . . ?
O2B1 C2B1 C3B1 113.7(17) . . ?
C2B1 C3B1 H3B1 108.5 . . ?
C4B1 C3B1 C2B1 110.4(18) . . ?
C4B1 C3B1 H3B1 108.5 . . ?
O3B1 C3B1 C2B1 109.5(17) . . ?
O3B1 C3B1 H3B1 108.5 . . ?
O3B1 C3B1 C4B1 111.2(17) . . ?
O1A1 C4B1 C3B1 106.8(17) . . ?
O1A1 C4B1 H4B1 109.0 . . ?
O1A1 C4B1 C5B1 109.2(17) . . ?
C3B1 C4B1 H4B1 109.0 . . ?
C3B1 C4B1 C5B1 113.6(18) . . ?
C5B1 C4B1 H4B1 109.0 . . ?
C4B1 C5B1 H5B1 109.2 . . ?
C6B1 C5B1 C4B1 112.6(18) . . ?
C6B1 C5B1 H5B1 109.2 . . ?
O5B1 C5B1 C4B1 107.5(16) . . ?
O5B1 C5B1 H5B1 109.2 . . ?
O5B1 C5B1 C6B1 109.1(17) . . ?
O6B1 C6B1 C5B1 109.5(19) . . ?
C4C1 O1B1 C1B1 119.5(15) . . ?
C1B1 O5B1 C5B1 115.7(16) . . ?
C2C1 C1C1 H1C1 109.8 . . ?
O1C1 C1C1 H1C1 109.8 . . ?
O1C1 C1C1 C2C1 108.5(17) . . ?
O5C1 C1C1 H1C1 109.8 . . ?
O5C1 C1C1 C2C1 109.2(18) . . ?
O5C1 C1C1 O1C1 109.8(19) . . ?
C1C1 C2C1 H2C1 108.2 . . ?
C3C1 C2C1 C1C1 111(2) . . ?
C3C1 C2C1 H2C1 108.2 . . ?
O2C1 C2C1 C1C1 109.3(18) . . ?
O2C1 C2C1 H2C1 108.2 . . ?
O2C1 C2C1 C3C1 112.3(19) . . ?
C2C1 C3C1 H3C1 109.3 . . ?
C2C1 C3C1 C4C1 110.4(18) . . ?
C4C1 C3C1 H3C1 109.3 . . ?
O3C1 C3C1 C2C1 112.4(19) . . ?
O3C1 C3C1 H3C1 109.3 . . ?
O3C1 C3C1 C4C1 106.2(17) . . ?
O1B1 C4C1 C3C1 108.7(16) . . ?
O1B1 C4C1 H4C1 109.0 . . ?
O1B1 C4C1 C5C1 111.1(17) . . ?
C3C1 C4C1 H4C1 109.0 . . ?
C3C1 C4C1 C5C1 110.0(16) . . ?
C5C1 C4C1 H4C1 109.0 . . ?
C4C1 C5C1 H5C1 109.9 . . ?
C4C1 C5C1 C6C1 109.3(18) . . ?
C6C1 C5C1 H5C1 109.9 . . ?
O5C1 C5C1 C4C1 110.5(18) . . ?
O5C1 C5C1 H5C1 109.9 . . ?
O5C1 C5C1 C6C1 107.3(17) . . ?
C5C1 C6C1 H6CA 110.0 . . ?
C5C1 C6C1 H6CB 110.0 . . ?
H6CA C6C1 H6CB 108.4 . . ?
O6C1 C6C1 C5C1 109(2) . . ?
O6C1 C6C1 H6CA 110.0 . . ?
O6C1 C6C1 H6CB 110.0 . . ?
C4D1 O1C1 C1C1 124.0(16) . . ?
C2C1 O2C1 K1 96.6(12) . . ?
C3C1 O3C1 K1 111.8(11) . . ?
C5C1 O5C1 C1C1 113.2(16) . . ?
C2D1 C1D1 H1D1 111.7 . . ?
O1D1 C1D1 H1D1 111.7 . . ?
O1D1 C1D1 C2D1 106.5(19) . . ?
O5D1 C1D1 H1D1 111.7 . . ?
O5D1 C1D1 C2D1 107.0(17) . . ?
O5D1 C1D1 O1D1 108.1(18) . . ?
C1D1 C2D1 H2D1 109.9 . . ?
C3D1 C2D1 C1D1 110.5(19) . . ?
C3D1 C2D1 H2D1 109.9 . . ?
O2D1 C2D1 C1D1 108.0(18) . . ?
O2D1 C2D1 H2D1 109.9 . . ?
O2D1 C2D1 C3D1 109(2) . . ?
C2D1 C3D1 H3D1 108.3 . . ?
C4D1 C3D1 C2D1 111(2) . . ?
C4D1 C3D1 H3D1 108.3 . . ?
O3D1 C3D1 C2D1 111.0(19) . . ?
O3D1 C3D1 H3D1 108.3 . . ?
O3D1 C3D1 C4D1 110.2(19) . . ?
O1C1 C4D1 C3D1 106.6(19) . . ?
O1C1 C4D1 H4D1 108.8 . . ?
O1C1 C4D1 C5D1 109.9(19) . . ?
C3D1 C4D1 H4D1 108.8 . . ?
C3D1 C4D1 C5D1 114(2) . . ?
C5D1 C4D1 H4D1 108.8 . . ?
C4D1 C5D1 H5D1 108.3 . . ?
C6D1 C5D1 C4D1 114(2) . . ?
C6D1 C5D1 H5D1 108.3 . . ?
O5D1 C5D1 C4D1 108.5(19) . . ?
O5D1 C5D1 H5D1 108.3 . . ?
O5D1 C5D1 C6D1 109.3(18) . . ?
C5D1 C6D1 H6DA 109.4 . . ?
C5D1 C6D1 H6DB 109.4 . . ?
H6DA C6D1 H6DB 108.0 . . ?
O6D1 C6D1 C5D1 111(2) . . ?
O6D1 C6D1 H6DA 109.4 . . ?
O6D1 C6D1 H6DB 109.4 . . ?
C1D1 O1D1 C4E1 116.1(15) . . ?
C1D1 O5D1 C5D1 116.6(17) . . ?
C2E1 C1E1 H1E1 108.6 . . ?
O1E1 C1E1 H1E1 108.6 . . ?
O1E1 C1E1 C2E1 107.0(15) . . ?
O5E1 C1E1 H1E1 108.6 . . ?
O5E1 C1E1 C2E1 112.3(15) . . ?
O5E1 C1E1 O1E1 111.7(15) . . ?
C1E1 C2E1 H2E1 108.9 . . ?
C3E1 C2E1 C1E1 108.3(16) . . ?
C3E1 C2E1 H2E1 108.9 . . ?
O2E1 C2E1 C1E1 109.2(15) . . ?
O2E1 C2E1 H2E1 108.9 . . ?
O2E1 C2E1 C3E1 112.6(16) . . ?
C2E1 C3E1 H3E1 109.8 . . ?
C2E1 C3E1 C4E1 110.8(17) . . ?
C4E1 C3E1 H3E1 109.8 . . ?
O3E1 C3E1 C2E1 107.6(16) . . ?
O3E1 C3E1 H3E1 109.8 . . ?
O3E1 C3E1 C4E1 109.1(16) . . ?
O1D1 C4E1 C3E1 105.4(17) . . ?
O1D1 C4E1 H4E1 111.4 . . ?
O1D1 C4E1 C5E1 106.8(16) . . ?
C3E1 C4E1 H4E1 111.4 . . ?
C3E1 C4E1 C5E1 110.1(16) . . ?
C5E1 C4E1 H4E1 111.4 . . ?
C4E1 C5E1 H5E1 109.6 . . ?
C6E1 C5E1 C4E1 114.1(18) . . ?
C6E1 C5E1 H5E1 109.6 . . ?
C6E1 C5E1 O5E1 106.0(18) . . ?
O5E1 C5E1 C4E1 107.8(15) . . ?
O5E1 C5E1 H5E1 109.6 . . ?
C5E1 C6E1 H6EA 109.1 . . ?
C5E1 C6E1 H6EB 109.1 . . ?
H6EA C6E1 H6EB 107.8 . . ?
O6E1 C6E1 C5E1 112.7(19) . . ?
O6E1 C6E1 H6EA 109.1 . . ?
O6E1 C6E1 H6EB 109.1 . . ?
C4F1 O1E1 C1E1 118.9(14) . . ?
C1E1 O5E1 C5E1 113.3(14) . . ?
C2F1 C1F1 H1F1 109.2 . . ?
O1F1 C1F1 H1F1 109.2 . . ?
O1F1 C1F1 C2F1 107.8(16) . . ?
O1F1 C1F1 O5F1 111.4(15) . . ?
O5F1 C1F1 H1F1 109.2 . . ?
O5F1 C1F1 C2F1 109.9(15) . . ?
C1F1 C2F1 H2F1 108.8 . . ?
C1F1 C2F1 C3F1 108.5(16) . . ?
C3F1 C2F1 H2F1 108.8 . . ?
O2F1 C2F1 C1F1 109.3(16) . . ?
O2F1 C2F1 H2F1 108.8 . . ?
O2F1 C2F1 C3F1 112.5(16) . . ?
C2F1 C3F1 H3F1 109.7 . . ?
C4F1 C3F1 C2F1 109.3(16) . . ?
C4F1 C3F1 H3F1 109.7 . . ?
O3F1 C3F1 C2F1 107.9(15) . . ?
O3F1 C3F1 H3F1 109.7 . . ?
O3F1 C3F1 C4F1 110.6(15) . . ?
O1E1 C4F1 C3F1 105.7(15) . . ?
O1E1 C4F1 H4F1 109.6 . . ?
O1E1 C4F1 C5F1 111.0(16) . . ?
C3F1 C4F1 H4F1 109.6 . . ?
C5F1 C4F1 C3F1 111.4(16) . . ?
C5F1 C4F1 H4F1 109.6 . . ?
C4F1 C5F1 H5F1 109.1 . . ?
C4F1 C5F1 C6F1 112.3(17) . . ?
C6F1 C5F1 H5F1 109.1 . . ?
O5F1 C5F1 C4F1 111.6(16) . . ?
O5F1 C5F1 H5F1 109.1 . . ?
O5F1 C5F1 C6F1 105.5(16) . . ?
C5F1 C6F1 H6FA 109.1 . . ?
C5F1 C6F1 H6FB 109.1 . . ?
H6FA C6F1 H6FB 107.9 . . ?
O6F1 C6F1 C5F1 112.3(17) . . ?
O6F1 C6F1 H6FA 109.1 . . ?
O6F1 C6F1 H6FB 109.1 . . ?
C1F1 O1F1 C4A1 122.5(14) . . ?
C5F1 O5F1 C1F1 112.0(14) . . ?
C2A2 C1A2 H1A2 110.3 . . ?
O1A2 C1A2 H1A2 110.3 . . ?
O1A2 C1A2 C2A2 106.0(17) . . ?
O1A2 C1A2 O5A2 112.4(16) . . ?
O5A2 C1A2 H1A2 110.3 . . ?
O5A2 C1A2 C2A2 107.5(15) . . ?
C1A2 C2A2 H2A2 108.4 . . ?
C3A2 C2A2 C1A2 110.6(16) . . ?
C3A2 C2A2 H2A2 108.4 . . ?
O2A2 C2A2 C1A2 108.5(15) . . ?
O2A2 C2A2 H2A2 108.4 . . ?
O2A2 C2A2 C3A2 112.5(16) . . ?
C2A2 C3A2 H3A2 108.0 . . ?
C4A2 C3A2 C2A2 112.7(18) . . ?
C4A2 C3A2 H3A2 108.0 . . ?
O3A2 C3A2 C2A2 111.8(16) . . ?
O3A2 C3A2 H3A2 108.0 . . ?
O3A2 C3A2 C4A2 108.2(15) . . ?
C3A2 C4A2 H4A2 110.6 . . ?
C3A2 C4A2 C5A2 111.9(17) . . ?
C5A2 C4A2 H4A2 110.6 . . ?
O1F2 C4A2 C3A2 106.6(17) . . ?
O1F2 C4A2 H4A2 110.6 . . ?
O1F2 C4A2 C5A2 106.6(17) . . ?
C4A2 C5A2 H5A2 113.3 . . ?
C4A2 C5A2 C6A2 106.3(19) . . ?
C6A2 C5A2 H5A2 113.3 . . ?
O5A2 C5A2 C4A2 108.2(17) . . ?
O5A2 C5A2 H5A2 113.3 . . ?
O5A2 C5A2 C6A2 101.6(18) . . ?
C5A2 C6A2 H6AA 113.4 . . ?
C5A2 C6A2 H6AB 113.4 . . ?
H6AA C6A2 H6AB 110.7 . . ?
O6A2 C6A2 C5A2 91(2) . . ?
O6A2 C6A2 H6AA 113.4 . . ?
O6A2 C6A2 H6AB 113.4 . . ?
C1A2 O1A2 C4B2 117.8(16) . . ?
C1A2 O5A2 C5A2 114.4(16) . . ?
C2B2 C1B2 H1B2 110.1 . . ?
O1B2 C1B2 H1B2 110.1 . . ?
O1B2 C1B2 C2B2 106.2(17) . . ?
O5B2 C1B2 H1B2 110.1 . . ?
O5B2 C1B2 C2B2 109.7(18) . . ?
O5B2 C1B2 O1B2 110.5(19) . . ?
C1B2 C2B2 H2B2 108.1 . . ?
C1B2 C2B2 C3B2 110.1(18) . . ?
C3B2 C2B2 H2B2 108.1 . . ?
O2B2 C2B2 C1B2 111.0(17) . . ?
O2B2 C2B2 H2B2 108.1 . . ?
O2B2 C2B2 C3B2 111.4(16) . . ?
C2B2 C3B2 H3B2 110.1 . . ?
C2B2 C3B2 C4B2 107.8(17) . . ?
C4B2 C3B2 H3B2 110.1 . . ?
O3B2 C3B2 C2B2 108.4(17) . . ?
O3B2 C3B2 H3B2 110.1 . . ?
O3B2 C3B2 C4B2 110.2(17) . . ?
O1A2 C4B2 C3B2 104.1(15) . . ?
O1A2 C4B2 H4B2 110.5 . . ?
O1A2 C4B2 C5B2 110.9(18) . . ?
C3B2 C4B2 H4B2 110.5 . . ?
C5B2 C4B2 C3B2 110.1(18) . . ?
C5B2 C4B2 H4B2 110.5 . . ?
C4B2 C5B2 H5B2 109.0 . . ?
C4B2 C5B2 C6B2 113(2) . . ?
C4B2 C5B2 O5B2 109.5(19) . . ?
C6B2 C5B2 H5B2 109.0 . . ?
O5B2 C5B2 H5B2 109.0 . . ?
O5B2 C5B2 C6B2 107.1(17) . . ?
O6B2 C6B2 C5B2 110(3) . . ?
O7B2 C6B2 C5B2 108(2) . . ?
C1B2 O1B2 C4C2 121.0(16) . . ?
C1B2 O5B2 C5B2 113.2(15) . . ?
C2C2 C1C2 H1C2 109.6 . . ?
O1C2 C1C2 H1C2 109.6 . . ?
O1C2 C1C2 C2C2 107.7(17) . . ?
O1C2 C1C2 O5C2 110.2(17) . . ?
O5C2 C1C2 H1C2 109.6 . . ?
O5C2 C1C2 C2C2 110.1(18) . . ?
C1C2 C2C2 H2C2 108.7 . . ?
C3C2 C2C2 C1C2 106.9(18) . . ?
C3C2 C2C2 H2C2 108.7 . . ?
O2C2 C2C2 C1C2 109.5(17) . . ?
O2C2 C2C2 H2C2 108.7 . . ?
O2C2 C2C2 C3C2 114.2(17) . . ?
C2C2 C3C2 H3C2 109.0 . . ?
C4C2 C3C2 C2C2 113.3(18) . . ?
C4C2 C3C2 H3C2 109.0 . . ?
C4C2 C3C2 O3C2 106.4(17) . . ?
O3C2 C3C2 C2C2 110.0(17) . . ?
O3C2 C3C2 H3C2 109.0 . . ?
O1B2 C4C2 C3C2 108.6(16) . . ?
O1B2 C4C2 H4C2 109.2 . . ?
O1B2 C4C2 C5C2 107.6(18) . . ?
C3C2 C4C2 H4C2 109.2 . . ?
C3C2 C4C2 C5C2 113(2) . . ?
C5C2 C4C2 H4C2 109.2 . . ?
C4C2 C5C2 H5C2 109.2 . . ?
C4C2 C5C2 C6C2 113(2) . . ?
C6C2 C5C2 H5C2 109.2 . . ?
O5C2 C5C2 C4C2 108.9(17) . . ?
O5C2 C5C2 H5C2 109.2 . . ?
O5C2 C5C2 C6C2 106.7(19) . . ?
O6C2 C6C2 C5C2 114(3) . . ?
O7C2 C6C2 C5C2 115(3) . . ?
O7C2 C6C2 O6C2 108(4) . . ?
C1C2 O1C2 C4D2 119.8(17) . . ?
C1C2 O5C2 C5C2 112.8(16) . . ?
C2D2 C1D2 H1D2 108.4 . . ?
O1D2 C1D2 H1D2 108.4 . . ?
O1D2 C1D2 C2D2 108.5(18) . . ?
O1D2 C1D2 O5D2 113(2) . . ?
O5D2 C1D2 H1D2 108.4 . . ?
O5D2 C1D2 C2D2 110.4(19) . . ?
C1D2 C2D2 H2D2 108.8 . . ?
C1D2 C2D2 C3D2 110(2) . . ?
C3D2 C2D2 H2D2 108.8 . . ?
O2D2 C2D2 C1D2 110.1(18) . . ?
O2D2 C2D2 H2D2 108.8 . . ?
O2D2 C2D2 C3D2 110.1(17) . . ?
C2D2 C3D2 H3D2 109.4 . . ?
C2D2 C3D2 C4D2 109.4(18) . . ?
C4D2 C3D2 H3D2 109.4 . . ?
O3D2 C3D2 C2D2 113.2(18) . . ?
O3D2 C3D2 H3D2 109.4 . . ?
O3D2 C3D2 C4D2 106.0(18) . . ?
O1C2 C4D2 C3D2 105.3(17) . . ?
O1C2 C4D2 H4D2 110.6 . . ?
O1C2 C4D2 C5D2 108.5(19) . . ?
C3D2 C4D2 H4D2 110.6 . . ?
C5D2 C4D2 C3D2 111(2) . . ?
C5D2 C4D2 H4D2 110.6 . . ?
C4D2 C5D2 H5D2 108.3 . . ?
C6D2 C5D2 C4D2 114(2) . . ?
C6D2 C5D2 H5D2 108.3 . . ?
O5D2 C5D2 C4D2 111(2) . . ?
O5D2 C5D2 H5D2 108.3 . . ?
O5D2 C5D2 C6D2 107(2) . . ?
C5D2 C6D2 H6DC 108.9 . . ?
C5D2 C6D2 H6DD 108.9 . . ?
H6DC C6D2 H6DD 107.7 . . ?
O6D2 C6D2 C5D2 113(3) . . ?
O6D2 C6D2 H6DC 108.9 . . ?
O6D2 C6D2 H6DD 108.9 . . ?
C1D2 O1D2 C4E2 120.6(17) . . ?
C1D2 O5D2 C5D2 112.4(16) . . ?
C2E2 C1E2 H1E2 110.1 . . ?
O1E2 C1E2 H1E2 110.1 . . ?
O1E2 C1E2 C2E2 108.6(18) . . ?
O1E2 C1E2 O5E2 109(2) . . ?
O5E2 C1E2 H1E2 110.1 . . ?
O5E2 C1E2 C2E2 108.6(18) . . ?
C1E2 C2E2 H2E2 107.3 . . ?
C1E2 C2E2 C3E2 113(2) . . ?
C3E2 C2E2 H2E2 107.3 . . ?
O2E2 C2E2 C1E2 111.0(19) . . ?
O2E2 C2E2 H2E2 107.3 . . ?
O2E2 C2E2 C3E2 111.0(18) . . ?
C2E2 C3E2 H3E2 107.8 . . ?
C4E2 C3E2 C2E2 110.6(19) . . ?
C4E2 C3E2 H3E2 107.8 . . ?
C4E2 C3E2 O3E2 111.2(18) . . ?
O3E2 C3E2 C2E2 112(2) . . ?
O3E2 C3E2 H3E2 107.8 . . ?
O1D2 C4E2 H4E2 110.9 . . ?
O1D2 C4E2 C5E2 106(2) . . ?
C3E2 C4E2 O1D2 107.3(18) . . ?
C3E2 C4E2 H4E2 110.9 . . ?
C3E2 C4E2 C5E2 110(2) . . ?
C5E2 C4E2 H4E2 110.9 . . ?
C4E2 C5E2 H5E2 113.7 . . ?
C4E2 C5E2 C6E2 107(2) . . ?
C6E2 C5E2 H5E2 113.7 . . ?
O5E2 C5E2 C4E2 108(2) . . ?
O5E2 C5E2 H5E2 113.7 . . ?
O5E2 C5E2 C6E2 100(2) . . ?
C5E2 C6E2 H6EC 112.8 . . ?
C5E2 C6E2 H6ED 112.8 . . ?
H6EC C6E2 H6ED 110.2 . . ?
O6E2 C6E2 C5E2 95(3) . . ?
O6E2 C6E2 H6EC 112.8 . . ?
O6E2 C6E2 H6ED 112.8 . . ?
C1E2 O1E2 C4F2 118.7(16) . . ?
C1E2 O5E2 C5E2 112.4(18) . . ?
C2F2 C1F2 H1F2 108.6 . . ?
C2F2 C1F2 O5F2 111.4(18) . . ?
O1F2 C1F2 H1F2 108.6 . . ?
O1F2 C1F2 C2F2 109.4(19) . . ?
O1F2 C1F2 O5F2 110.1(17) . . ?
O5F2 C1F2 H1F2 108.6 . . ?
C1F2 C2F2 H2F2 109.2 . . ?
C1F2 C2F2 C3F2 108.0(19) . . ?
C3F2 C2F2 H2F2 109.2 . . ?
O2F2 C2F2 C1F2 113.1(18) . . ?
O2F2 C2F2 H2F2 109.2 . . ?
O2F2 C2F2 C3F2 108.2(18) . . ?
C2F2 C3F2 H3F2 109.4 . . ?
C4F2 C3F2 C2F2 107.8(19) . . ?
C4F2 C3F2 H3F2 109.4 . . ?
O3F2 C3F2 C2F2 108.4(18) . . ?
O3F2 C3F2 H3F2 109.4 . . ?
O3F2 C3F2 C4F2 112.4(18) . . ?
O1E2 C4F2 C3F2 105.0(18) . . ?
O1E2 C4F2 H4F2 109.9 . . ?
O1E2 C4F2 C5F2 108.5(19) . . ?
C3F2 C4F2 H4F2 109.9 . . ?
C3F2 C4F2 C5F2 113.4(18) . . ?
C5F2 C4F2 H4F2 109.9 . . ?
C4F2 C5F2 H5F2 109.2 . . ?
C6F2 C5F2 C4F2 114(2) . . ?
C6F2 C5F2 H5F2 109.2 . . ?
O5F2 C5F2 C4F2 109.2(19) . . ?
O5F2 C5F2 H5F2 109.2 . . ?
O5F2 C5F2 C6F2 106(2) . . ?
C5F2 C6F2 H6FC 109.1 . . ?
C5F2 C6F2 H6FD 109.1 . . ?
H6FC C6F2 H6FD 107.8 . . ?
O6F2 C6F2 C5F2 112(2) . . ?
O6F2 C6F2 H6FC 109.1 . . ?
O6F2 C6F2 H6FD 109.1 . . ?
C1F2 O1F2 C4A2 120.2(16) . . ?
C3F2 O3F2 K1 137.7(13) . . ?
C5F2 O5F2 C1F2 112.3(17) . . ?
C2A3 C1A3 H1A3 109.7 . . ?
O1A3 C1A3 H1A3 109.7 . . ?
O1A3 C1A3 C2A3 107.6(16) . . ?
O1A3 C1A3 O5A3 110.5(16) . . ?
O5A3 C1A3 H1A3 109.7 . . ?
O5A3 C1A3 C2A3 109.6(16) . . ?
C1A3 C2A3 H2A3 108.3 . . ?
C1A3 C2A3 C3A3 108.8(18) . . ?
C3A3 C2A3 H2A3 108.3 . . ?
O2A3 C2A3 C1A3 110.3(17) . . ?
O2A3 C2A3 H2A3 108.3 . . ?
O2A3 C2A3 C3A3 112.6(17) . . ?
C2A3 C3A3 H3A3 108.7 . . ?
C4A3 C3A3 C2A3 112.2(17) . . ?
C4A3 C3A3 H3A3 108.7 . . ?
O3A3 C3A3 C2A3 111.0(16) . . ?
O3A3 C3A3 H3A3 108.7 . . ?
O3A3 C3A3 C4A3 107.5(16) . . ?
C3A3 C4A3 H4A3 109.2 . . ?
C3A3 C4A3 C5A3 112.6(18) . . ?
C5A3 C4A3 H4A3 109.2 . . ?
O1F3 C4A3 C3A3 108.9(16) . . ?
O1F3 C4A3 H4A3 109.2 . . ?
O1F3 C4A3 C5A3 107.7(17) . . ?
C4A3 C5A3 H5A3 107.6 . . ?
C6A3 C5A3 C4A3 116(2) . . ?
C6A3 C5A3 H5A3 107.6 . . ?
O5A3 C5A3 C4A3 110.5(17) . . ?
O5A3 C5A3 H5A3 107.6 . . ?
O5A3 C5A3 C6A3 107.0(17) . . ?
C5A3 C6A3 H6AE 110.0 . . ?
C5A3 C6A3 H6AF 110.0 . . ?
H6AE C6A3 H6AF 108.3 . . ?
O6A3 C6A3 C5A3 109(2) . . ?
O6A3 C6A3 H6AE 110.0 . . ?
O6A3 C6A3 H6AF 110.0 . . ?
C1A3 O1A3 C4B3 120.5(15) . . ?
C1A3 O5A3 C5A3 114.5(15) . . ?
C2B3 C1B3 H1B3 110.1 . . ?
O1B3 C1B3 H1B3 110.1 . . ?
O1B3 C1B3 C2B3 106.2(17) . . ?
O5B3 C1B3 H1B3 110.1 . . ?
O5B3 C1B3 C2B3 110(2) . . ?
O5B3 C1B3 O1B3 110.0(18) . . ?
C1B3 C2B3 H2B3 107.0 . . ?
C3B3 C2B3 C1B3 110.9(19) . . ?
C3B3 C2B3 H2B3 107.0 . . ?
O2B3 C2B3 C1B3 111.9(19) . . ?
O2B3 C2B3 H2B3 107.0 . . ?
O2B3 C2B3 C3B3 112.8(18) . . ?
C2B3 C3B3 H3B3 108.8 . . ?
C2B3 C3B3 C4B3 112.2(18) . . ?
C4B3 C3B3 H3B3 108.8 . . ?
O3B3 C3B3 C2B3 111.5(17) . . ?
O3B3 C3B3 H3B3 108.8 . . ?
O3B3 C3B3 C4B3 106.7(17) . . ?
O1A3 C4B3 C3B3 108.5(17) . . ?
O1A3 C4B3 H4B3 109.4 . . ?
O1A3 C4B3 C5B3 109.4(18) . . ?
C3B3 C4B3 H4B3 109.4 . . ?
C3B3 C4B3 C5B3 110.7(17) . . ?
C5B3 C4B3 H4B3 109.4 . . ?
C4B3 C5B3 H5B3 107.8 . . ?
C6B3 C5B3 C4B3 114.2(19) . . ?
C6B3 C5B3 H5B3 107.8 . . ?
O5B3 C5B3 C4B3 110.8(17) . . ?
O5B3 C5B3 H5B3 107.8 . . ?
O5B3 C5B3 C6B3 108.1(18) . . ?
C5B3 C6B3 H6BC 109.5 . . ?
C5B3 C6B3 H6BD 109.5 . . ?
H6BC C6B3 H6BD 108.0 . . ?
O6B3 C6B3 C5B3 111(2) . . ?
O6B3 C6B3 H6BC 109.5 . . ?
O6B3 C6B3 H6BD 109.5 . . ?
C4C3 O1B3 C1B3 119.7(17) . . ?
C1B3 O5B3 C5B3 116.1(16) . . ?
C2C3 C1C3 H1C3 110.0 . . ?
O1C3 C1C3 H1C3 110.0 . . ?
O1C3 C1C3 C2C3 108.7(18) . . ?
O5C3 C1C3 H1C3 110.0 . . ?
O5C3 C1C3 C2C3 109.4(19) . . ?
O5C3 C1C3 O1C3 108.9(17) . . ?
C1C3 C2C3 H2C3 107.8 . . ?
C1C3 C2C3 C3C3 111.8(18) . . ?
C3C3 C2C3 H2C3 107.8 . . ?
O2C3 C2C3 C1C3 109.8(19) . . ?
O2C3 C2C3 H2C3 107.8 . . ?
O2C3 C2C3 C3C3 111.7(17) . . ?
C2C3 C3C3 H3C3 108.5 . . ?
C4C3 C3C3 C2C3 109.2(18) . . ?
C4C3 C3C3 H3C3 108.5 . . ?
O3C3 C3C3 C2C3 112.5(17) . . ?
O3C3 C3C3 H3C3 108.5 . . ?
O3C3 C3C3 C4C3 109.4(19) . . ?
O1B3 C4C3 C3C3 107.4(17) . . ?
O1B3 C4C3 H4C3 109.1 . . ?
O1B3 C4C3 C5C3 107.2(18) . . ?
C3C3 C4C3 H4C3 109.1 . . ?
C3C3 C4C3 C5C3 115(2) . . ?
C5C3 C4C3 H4C3 109.1 . . ?
C4C3 C5C3 H5C3 107.9 . . ?
C6C3 C5C3 C4C3 114(2) . . ?
C6C3 C5C3 H5C3 107.9 . . ?
C6C3 C5C3 O5C3 108.7(18) . . ?
O5C3 C5C3 C4C3 109.7(17) . . ?
O5C3 C5C3 H5C3 107.9 . . ?
C5C3 C6C3 H6CE 109.3 . . ?
C5C3 C6C3 H6CF 109.3 . . ?
H6CE C6C3 H6CF 108.0 . . ?
O6C3 C6C3 C5C3 111(2) . . ?
O6C3 C6C3 H6CE 109.3 . . ?
O6C3 C6C3 H6CF 109.3 . . ?
C1C3 O1C3 C4D3 119.3(16) . . ?
C1C3 O5C3 C5C3 116.0(16) . . ?
C2D3 C1D3 H1D3 109.5 . . ?
O1D3 C1D3 H1D3 109.5 . . ?
O1D3 C1D3 C2D3 106.2(17) . . ?
O5D3 C1D3 H1D3 109.5 . . ?
O5D3 C1D3 C2D3 110.5(18) . . ?
O5D3 C1D3 O1D3 111.6(17) . . ?
C1D3 C2D3 H2D3 107.9 . . ?
C1D3 C2D3 C3D3 112(2) . . ?
C1D3 C2D3 O2D3 111.6(18) . . ?
C3D3 C2D3 H2D3 107.9 . . ?
O2D3 C2D3 H2D3 107.9 . . ?
O2D3 C2D3 C3D3 109.9(19) . . ?
C2D3 C3D3 H3D3 107.8 . . ?
C4D3 C3D3 C2D3 108.5(18) . . ?
C4D3 C3D3 H3D3 107.8 . . ?
O3D3 C3D3 C2D3 113.1(19) . . ?
O3D3 C3D3 H3D3 107.8 . . ?
O3D3 C3D3 C4D3 111.6(17) . . ?
O1C3 C4D3 C3D3 106.8(17) . . ?
O1C3 C4D3 H4D3 108.8 . . ?
O1C3 C4D3 C5D3 111.4(19) . . ?
C3D3 C4D3 H4D3 108.8 . . ?
C5D3 C4D3 C3D3 112.2(17) . . ?
C5D3 C4D3 H4D3 108.8 . . ?
C4D3 C5D3 H5D3 107.7 . . ?
C4D3 C5D3 C6D3 113(2) . . ?
C6D3 C5D3 H5D3 107.7 . . ?
O5D3 C5D3 C4D3 111.3(19) . . ?
O5D3 C5D3 H5D3 107.7 . . ?
O5D3 C5D3 C6D3 109(2) . . ?
C5D3 C6D3 H6DG 108.8 . . ?
C5D3 C6D3 H6DH 108.8 . . ?
H6DG C6D3 H6DH 107.7 . . ?
O6D3 C6D3 C5D3 114(3) . . ?
O6D3 C6D3 H6DG 108.8 . . ?
O6D3 C6D3 H6DH 108.8 . . ?
C1D3 O1D3 C4E3 120.4(15) . . ?
C1D3 O5D3 C5D3 113.2(16) . . ?
C2E3 C1E3 H1E3 109.9 . . ?
O1E3 C1E3 H1E3 109.9 . . ?
O1E3 C1E3 C2E3 106.4(16) . . ?
O1E3 C1E3 O5E3 112.1(15) . . ?
O5E3 C1E3 H1E3 109.9 . . ?
O5E3 C1E3 C2E3 108.6(18) . . ?
C1E3 C2E3 H2E3 110.1 . . ?
C3E3 C2E3 C1E3 108.1(16) . . ?
C3E3 C2E3 H2E3 110.1 . . ?
O2E3 C2E3 C1E3 106.5(17) . . ?
O2E3 C2E3 H2E3 110.1 . . ?
O2E3 C2E3 C3E3 111.8(16) . . ?
C2E3 C3E3 H3E3 108.5 . . ?
C4E3 C3E3 C2E3 112.4(16) . . ?
C4E3 C3E3 H3E3 108.5 . . ?
O3E3 C3E3 C2E3 109.4(15) . . ?
O3E3 C3E3 H3E3 108.5 . . ?
O3E3 C3E3 C4E3 109.5(17) . . ?
O1D3 C4E3 C3E3 106.0(15) . . ?
O1D3 C4E3 H4E3 110.1 . . ?
O1D3 C4E3 C5E3 109.0(16) . . ?
C3E3 C4E3 H4E3 110.1 . . ?
C3E3 C4E3 C5E3 111.4(18) . . ?
C5E3 C4E3 H4E3 110.1 . . ?
C4E3 C5E3 H5E3 109.9 . . ?
C4E3 C5E3 C6E3 111.7(19) . . ?
C6E3 C5E3 H5E3 109.9 . . ?
O5E3 C5E3 C4E3 111.7(16) . . ?
O5E3 C5E3 H5E3 109.9 . . ?
O5E3 C5E3 C6E3 103.6(17) . . ?
C5E3 C6E3 H6EG 110.3 . . ?
C5E3 C6E3 H6EH 110.3 . . ?
H6EG C6E3 H6EH 108.6 . . ?
O6E3 C6E3 C5E3 107(2) . . ?
O6E3 C6E3 H6EG 110.3 . . ?
O6E3 C6E3 H6EH 110.3 . . ?
C1E3 O1E3 C4F3 119.4(15) . . ?
C1E3 O5E3 C5E3 112.4(14) . . ?
C1F3 O1F3 C4A3 121.0(16) . . ?
C1F3 O5F3 C5F3 110.8(15) . . ?
O1F3 C1F3 H1F3 108.8 . . ?
O1F3 C1F3 C2F3 107.6(16) . . ?
O5F3 C1F3 O1F3 110.6(17) . . ?
O5F3 C1F3 H1F3 108.8 . . ?
O5F3 C1F3 C2F3 112.0(18) . . ?
C2F3 C1F3 H1F3 108.8 . . ?
O2F3 C2F3 C1F3 112.7(18) . . ?
O2F3 C2F3 H2F3 107.5 . . ?
O2F3 C2F3 C3F3 111.7(15) . . ?
C1F3 C2F3 H2F3 107.5 . . ?
C1F3 C2F3 C3F3 109.6(17) . . ?
C3F3 C2F3 H2F3 107.5 . . ?
O3F3 C3F3 C2F3 108.9(15) . . ?
O3F3 C3F3 H3F3 108.8 . . ?
O3F3 C3F3 C4F3 112.8(17) . . ?
C2F3 C3F3 H3F3 108.9 . . ?
C4F3 C3F3 C2F3 108.5(16) . . ?
C4F3 C3F3 H3F3 108.8 . . ?
O1E3 C4F3 C3F3 105.6(15) . . ?
O1E3 C4F3 H4F3 109.9 . . ?
O1E3 C4F3 C5F3 110.9(17) . . ?
C3F3 C4F3 H4F3 109.9 . . ?
C5F3 C4F3 C3F3 110.6(18) . . ?
C5F3 C4F3 H4F3 109.9 . . ?
O5F3 C5F3 C4F3 109.8(18) . . ?
O5F3 C5F3 H5F3 109.7 . . ?
O5F3 C5F3 C6F3 105.7(18) . . ?
C4F3 C5F3 H5F3 109.7 . . ?
C4F3 C5F3 C6F3 112.1(19) . . ?
C6F3 C5F3 H5F3 109.7 . . ?
O6F3 C6F3 C5F3 116(2) . . ?
O6F3 C6F3 H6FF 108.3 . . ?
O6F3 C6F3 H6FG 108.3 . . ?
C5F3 C6F3 H6FF 108.3 . . ?
C5F3 C6F3 H6FG 108.3 . . ?
H6FF C6F3 H6FG 107.4 . . ?
C2A4 C1A4 H1A4 109.9 . . ?
O1A4 C1A4 H1A4 109.9 . . ?
O1A4 C1A4 C2A4 105.6(16) . . ?
O5A4 C1A4 H1A4 109.9 . . ?
O5A4 C1A4 C2A4 111.9(16) . . ?
O5A4 C1A4 O1A4 109.5(17) . . ?
C1A4 C2A4 H2A4 108.0 . . ?
C1A4 C2A4 C3A4 110.3(18) . . ?
C3A4 C2A4 H2A4 108.0 . . ?
O2A4 C2A4 C1A4 109.9(16) . . ?
O2A4 C2A4 H2A4 108.0 . . ?
O2A4 C2A4 C3A4 112.5(17) . . ?
C2A4 C3A4 H3A4 108.1 . . ?
C4A4 C3A4 C2A4 111.5(17) . . ?
C4A4 C3A4 H3A4 108.1 . . ?
O3A4 C3A4 C2A4 110.9(18) . . ?
O3A4 C3A4 H3A4 108.1 . . ?
O3A4 C3A4 C4A4 110.1(16) . . ?
C3A4 C4A4 H4A4 110.2 . . ?
C3A4 C4A4 C5A4 110.7(16) . . ?
C5A4 C4A4 H4A4 110.2 . . ?
O1F4 C4A4 C3A4 106.4(16) . . ?
O1F4 C4A4 H4A4 110.2 . . ?
O1F4 C4A4 C5A4 108.9(17) . . ?
C4A4 C5A4 H5A4 109.1 . . ?
C4A4 C5A4 C6A4 113.3(17) . . ?
C6A4 C5A4 H5A4 109.1 . . ?
O5A4 C5A4 C4A4 110.7(17) . . ?
O5A4 C5A4 H5A4 109.1 . . ?
O5A4 C5A4 C6A4 105.4(16) . . ?
C5A4 C6A4 H6AC 109.1 . . ?
C5A4 C6A4 H6AD 109.1 . . ?
H6AC C6A4 H6AD 107.9 . . ?
O6A4 C6A4 C5A4 112.3(18) . . ?
O6A4 C6A4 H6AC 109.1 . . ?
O6A4 C6A4 H6AD 109.1 . . ?
C1A4 O1A4 C4B4 117.9(15) . . ?
C1A4 O5A4 C5A4 113.7(14) . . ?
C2B4 C1B4 H1B4 110.6 . . ?
O1B4 C1B4 H1B4 110.6 . . ?
O1B4 C1B4 C2B4 104.7(16) . . ?
O5B4 C1B4 H1B4 110.6 . . ?
O5B4 C1B4 C2B4 110.3(17) . . ?
O5B4 C1B4 O1B4 110.0(15) . . ?
C1B4 C2B4 H2B4 107.6 . . ?
C3B4 C2B4 C1B4 110.0(17) . . ?
C3B4 C2B4 H2B4 107.6 . . ?
O2B4 C2B4 C1B4 109.3(17) . . ?
O2B4 C2B4 H2B4 107.6 . . ?
O2B4 C2B4 C3B4 114.4(16) . . ?
C2B4 C3B4 H3B4 109.5 . . ?
C2B4 C3B4 C4B4 108.6(16) . . ?
C4B4 C3B4 H3B4 109.5 . . ?
O3B4 C3B4 C2B4 108.8(15) . . ?
O3B4 C3B4 H3B4 109.5 . . ?
O3B4 C3B4 C4B4 111.0(17) . . ?
O1A4 C4B4 C3B4 103.5(15) . . ?
O1A4 C4B4 H4B4 110.4 . . ?
O1A4 C4B4 C5B4 109.5(16) . . ?
C3B4 C4B4 H4B4 110.4 . . ?
C5B4 C4B4 C3B4 112.3(18) . . ?
C5B4 C4B4 H4B4 110.4 . . ?
C4B4 C5B4 H5B4 110.1 . . ?
C6B4 C5B4 C4B4 112.6(19) . . ?
C6B4 C5B4 H5B4 110.1 . . ?
O5B4 C5B4 C4B4 107.4(16) . . ?
O5B4 C5B4 H5B4 110.1 . . ?
O5B4 C5B4 C6B4 106.3(17) . . ?
C5B4 C6B4 H6BA 109.0 . . ?
C5B4 C6B4 H6BB 109.0 . . ?
H6BA C6B4 H6BB 107.8 . . ?
O6B4 C6B4 C5B4 113(2) . . ?
O6B4 C6B4 H6BA 109.0 . . ?
O6B4 C6B4 H6BB 109.0 . . ?
C1B4 O1B4 C4C4 121.2(15) . . ?
C1B4 O5B4 C5B4 114.3(15) . . ?
C2C4 C1C4 H1C4 109.5 . . ?
O1C4 C1C4 H1C4 109.5 . . ?
O1C4 C1C4 C2C4 106.2(16) . . ?
O1C4 C1C4 O5C4 113.2(18) . . ?
O5C4 C1C4 H1C4 109.5 . . ?
O5C4 C1C4 C2C4 108.9(16) . . ?
C1C4 C2C4 H2C4 109.6 . . ?
C3C4 C2C4 C1C4 106.7(18) . . ?
C3C4 C2C4 H2C4 109.6 . . ?
O2C4 C2C4 C1C4 109.4(16) . . ?
O2C4 C2C4 H2C4 109.6 . . ?
O2C4 C2C4 C3C4 111.9(16) . . ?
C2C4 C3C4 H3C4 110.2 . . ?
C4C4 C3C4 C2C4 110.1(17) . . ?
C4C4 C3C4 H3C4 110.2 . . ?
O3C4 C3C4 C2C4 109.0(16) . . ?
O3C4 C3C4 H3C4 110.2 . . ?
O3C4 C3C4 C4C4 107.0(17) . . ?
O1B4 C4C4 H4C4 110.6 . . ?
C3C4 C4C4 O1B4 104.8(15) . . ?
C3C4 C4C4 H4C4 110.6 . . ?
C5C4 C4C4 O1B4 108.2(17) . . ?
C5C4 C4C4 C3C4 111.7(18) . . ?
C5C4 C4C4 H4C4 110.6 . . ?
C4C4 C5C4 H5C4 107.5 . . ?
C4C4 C5C4 C6C4 118(2) . . ?
C6C4 C5C4 H5C4 107.5 . . ?
O5C4 C5C4 C4C4 111.2(18) . . ?
O5C4 C5C4 H5C4 107.5 . . ?
O5C4 C5C4 C6C4 105.1(18) . . ?
C5C4 C6C4 H6CC 108.9 . . ?
C5C4 C6C4 H6CD 108.9 . . ?
H6CC C6C4 H6CD 107.7 . . ?
O6C4 C6C4 C5C4 113(2) . . ?
O6C4 C6C4 H6CC 108.9 . . ?
O6C4 C6C4 H6CD 108.9 . . ?
C1C4 O1C4 C4D4 120.7(16) . . ?
C1C4 O5C4 C5C4 112.8(16) . . ?
C2D4 C1D4 H1D4 110.5 . . ?
O1D4 C1D4 H1D4 110.5 . . ?
O1D4 C1D4 C2D4 108.3(17) . . ?
O1D4 C1D4 O5D4 110.3(18) . . ?
O5D4 C1D4 H1D4 110.5 . . ?
O5D4 C1D4 C2D4 106.7(17) . . ?
C1D4 C2D4 H2D4 107.9 . . ?
C3D4 C2D4 C1D4 111.8(19) . . ?
C3D4 C2D4 H2D4 107.9 . . ?
O2D4 C2D4 C1D4 108.1(17) . . ?
O2D4 C2D4 H2D4 107.9 . . ?
O2D4 C2D4 C3D4 112.9(17) . . ?
C2D4 C3D4 H3D4 108.9 . . ?
C2D4 C3D4 C4D4 110.3(17) . . ?
C4D4 C3D4 H3D4 108.9 . . ?
O3D4 C3D4 C2D4 109.4(18) . . ?
O3D4 C3D4 H3D4 108.9 . . ?
O3D4 C3D4 C4D4 110.4(16) . . ?
O1C4 C4D4 C3D4 106.4(16) . . ?
O1C4 C4D4 H4D4 109.3 . . ?
O1C4 C4D4 C5D4 111.4(17) . . ?
C3D4 C4D4 H4D4 109.3 . . ?
C5D4 C4D4 C3D4 111.0(16) . . ?
C5D4 C4D4 H4D4 109.3 . . ?
C4D4 C5D4 H5D4 109.3 . . ?
C6D4 C5D4 C4D4 112.6(18) . . ?
C6D4 C5D4 H5D4 109.2 . . ?
O5D4 C5D4 C4D4 108.6(17) . . ?
O5D4 C5D4 H5D4 109.3 . . ?
O5D4 C5D4 C6D4 107.8(18) . . ?
C5D4 C6D4 H6DE 109.0 . . ?
C5D4 C6D4 H6DF 109.0 . . ?
H6DE C6D4 H6DF 107.8 . . ?
O6D4 C6D4 C5D4 112.8(18) . . ?
O6D4 C6D4 H6DE 109.0 . . ?
O6D4 C6D4 H6DF 109.0 . . ?
C1D4 O1D4 C4E4 120.1(16) . . ?
C1D4 O5D4 C5D4 115.3(16) . . ?
C2E4 C1E4 H1E4 109.4 . . ?
O1E4 C1E4 H1E4 109.4 . . ?
O1E4 C1E4 C2E4 107.5(18) . . ?
O1E4 C1E4 O5E4 110.0(19) . . ?
O5E4 C1E4 H1E4 109.4 . . ?
O5E4 C1E4 C2E4 111(2) . . ?
C1E4 C2E4 H2E4 108.0 . . ?
C1E4 C2E4 C3E4 107.6(19) . . ?
C3E4 C2E4 H2E4 108.0 . . ?
O2E4 C2E4 C1E4 112(2) . . ?
O2E4 C2E4 H2E4 108.0 . . ?
O2E4 C2E4 C3E4 113.3(18) . . ?
C2E4 C3E4 H3E4 108.8 . . ?
C4E4 C3E4 C2E4 112.1(18) . . ?
C4E4 C3E4 H3E4 108.8 . . ?
C4E4 C3E4 O3E4 107.9(18) . . ?
O3E4 C3E4 C2E4 110.2(18) . . ?
O3E4 C3E4 H3E4 108.8 . . ?
O1D4 C4E4 C3E4 108.0(16) . . ?
O1D4 C4E4 H4E4 109.3 . . ?
O1D4 C4E4 C5E4 108.4(17) . . ?
C3E4 C4E4 H4E4 109.3 . . ?
C3E4 C4E4 C5E4 112.4(19) . . ?
C5E4 C4E4 H4E4 109.3 . . ?
C4E4 C5E4 H5E4 108.8 . . ?
C6E4 C5E4 C4E4 116(2) . . ?
C6E4 C5E4 H5E4 108.8 . . ?
O5E4 C5E4 C4E4 108.3(17) . . ?
O5E4 C5E4 H5E4 108.8 . . ?
O5E4 C5E4 C6E4 105.9(17) . . ?
C5E4 C6E4 H6EE 109.1 . . ?
C5E4 C6E4 H6EF 109.1 . . ?
H6EE C6E4 H6EF 107.9 . . ?
O6E4 C6E4 C5E4 112(2) . . ?
O6E4 C6E4 H6EE 109.1 . . ?
O6E4 C6E4 H6EF 109.1 . . ?
C1E4 O1E4 C4F4 120.6(16) . . ?
C1E4 O5E4 C5E4 113.9(15) . . ?
C2F4 C1F4 H1F4 110.1 . . ?
O1F4 C1F4 H1F4 110.1 . . ?
O1F4 C1F4 C2F4 105.8(16) . . ?
O5F4 C1F4 H1F4 110.1 . . ?
O5F4 C1F4 C2F4 111.3(18) . . ?
O5F4 C1F4 O1F4 109.3(18) . . ?
C1F4 C2F4 H2F4 108.9 . . ?
C3F4 C2F4 C1F4 107.7(18) . . ?
C3F4 C2F4 H2F4 108.9 . . ?
O2F4 C2F4 C1F4 110.5(19) . . ?
O2F4 C2F4 H2F4 108.9 . . ?
O2F4 C2F4 C3F4 111.9(18) . . ?
C2F4 C3F4 H3F4 107.3 . . ?
C4F4 C3F4 C2F4 110.9(18) . . ?
C4F4 C3F4 H3F4 107.3 . . ?
O3F4 C3F4 C2F4 113.8(18) . . ?
O3F4 C3F4 H3F4 107.3 . . ?
O3F4 C3F4 C4F4 109.9(19) . . ?
O1E4 C4F4 C3F4 104.2(17) . . ?
O1E4 C4F4 H4F4 110.9 . . ?
O1E4 C4F4 C5F4 107.4(18) . . ?
C3F4 C4F4 H4F4 110.9 . . ?
C3F4 C4F4 C5F4 112.4(19) . . ?
C5F4 C4F4 H4F4 110.9 . . ?
C4F4 C5F4 H5F4 108.3 . . ?
C6F4 C5F4 C4F4 115(2) . . ?
C6F4 C5F4 H5F4 108.3 . . ?
O5F4 C5F4 C4F4 108.4(19) . . ?
O5F4 C5F4 H5F4 108.3 . . ?
O5F4 C5F4 C6F4 108.5(19) . . ?
C5F4 C6F4 H6F4 122.0 . . ?
C5F4 C6F4 H6FE 126.2 . . ?
O6F4 C6F4 C5F4 116(2) . . ?
O6F4 C6F4 H6F4 122.0 . . ?
O7F4 C6F4 C5F4 108(2) . . ?
O7F4 C6F4 H6FE 126.2 . . ?
C1F4 O1F4 C4A4 118.5(15) . . ?
C1F4 O5F4 C5F4 114.8(17) . . ?
O0AA P1 O3 111.4(18) . . ?
O0AA P1 O4 104.2(14) . . ?
O2 P1 O0AA 117.7(17) . . ?
O2 P1 O3 112.1(18) . . ?
O2 P1 O4 100.9(15) . . ?
O3 P1 O4 109.4(15) . . ?
O1B P1 O2B 105(3) . . ?
O1B P1 O4 100(2) . . ?
O2B P1 O4 103.3(19) . . ?
O3B P1 O1B 118(3) . . ?
O3B P1 O2B 114(3) . . ?
O3B P1 O4 115.3(18) . . ?
C1 O4 P1 127.8(19) . . ?
O6 P2 O5 106.9(11) . . ?
O6 P2 O7 114.3(17) . . ?
O7 P2 O5 108.2(11) . . ?
O8 P2 O5 103.1(12) . . ?
O8 P2 O6 107.8(13) . . ?
O8 P2 O7 115.5(14) . . ?
P2 O5 K1 120.3(9) . . ?
C12 O5 P2 117.1(17) . . ?
C12 O5 K1 121.7(13) . . ?
O4 C1 H1A 106.4 . . ?
O4 C1 H1B 106.4 . . ?
O4 C1 C2 124(3) . . ?
H1A C1 H1B 106.5 . . ?
C2 C1 H1A 106.4 . . ?
C2 C1 H1B 106.4 . . ?
C1 C2 H2A 105.5 . . ?
C1 C2 H2B 105.5 . . ?
C1 C2 C3 127(3) . . ?
H2A C2 H2B 106.1 . . ?
C3 C2 H2A 105.5 . . ?
C3 C2 H2B 105.5 . . ?
C2 C3 H3A 106.1 . . ?
C2 C3 H3B 106.1 . . ?
H3A C3 H3B 106.3 . . ?
C4 C3 C2 125(3) . . ?
C4 C3 H3A 106.1 . . ?
C4 C3 H3B 106.1 . . ?
C3 C4 H4A 106.5 . . ?
C3 C4 H4B 106.5 . . ?
C3 C4 C5 123(3) . . ?
H4A C4 H4B 106.5 . . ?
C5 C4 H4A 106.5 . . ?
C5 C4 H4B 106.5 . . ?
C4 C5 H5A 107.1 . . ?
C4 C5 H5B 107.1 . . ?
H5A C5 H5B 106.8 . . ?
C6 C5 C4 121(3) . . ?
C6 C5 H5A 107.1 . . ?
C6 C5 H5B 107.1 . . ?
C5 C6 H6A 105.6 . . ?
C5 C6 H6B 105.6 . . ?
C5 C6 C7 127(3) . . ?
H6A C6 H6B 106.1 . . ?
C7 C6 H6A 105.6 . . ?
C7 C6 H6B 105.6 . . ?
C6 C7 H7A 105.8 . . ?
C6 C7 H7B 105.8 . . ?
H7A C7 H7B 106.2 . . ?
C8 C7 C6 126(3) . . ?
C8 C7 H7A 105.8 . . ?
C8 C7 H7B 105.8 . . ?
C7 C8 H8A 105.4 . . ?
C7 C8 H8B 105.4 . . ?
H8A C8 H8B 106.0 . . ?
C9 C8 C7 128(2) . . ?
C9 C8 H8A 105.4 . . ?
C9 C8 H8B 105.4 . . ?
C8 C9 H9A 107.2 . . ?
C8 C9 H9B 107.2 . . ?
C8 C9 C10 120(2) . . ?
H9A C9 H9B 106.8 . . ?
C10 C9 H9A 107.2 . . ?
C10 C9 H9B 107.2 . . ?
C9 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
C9 C10 C11 119(2) . . ?
H10A C10 H10B 107.1 . . ?
C11 C10 H10A 107.7 . . ?
C11 C10 H10B 107.7 . . ?
C10 C11 H11A 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 C10 117(2) . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
O5 C12 C11 111(2) . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
O9 P3 O12 95(3) . . ?
O10 P3 O9 111(2) . . ?
O10 P3 O12 102(3) . . ?
O11 P3 O9 109(3) . . ?
O11 P3 O10 113(2) . . ?
O11 P3 O12 125(3) . . ?
O9B P3 O12B 111(3) . . ?
O10B P3 O9B 111(4) . . ?
O10B P3 O11B 101(4) . . ?
O10B P3 O12B 117(4) . . ?
O11B P3 O9B 117(3) . . ?
O11B P3 O12B 100(4) . . ?
C13 O12 P3 124(3) . . ?
C13B O12B P3 137(7) . . ?
O12 C13 C14 150(8) . . ?
C15 C14 C13 103(5) . . ?
C16 C15 C14 144(9) . . ?
O12B C13B C14B 103(6) . . ?
C15B C14B C13B 106(6) . . ?
C16 C15B C14B 122(9) . . ?
C17 C16 C15 121(7) . . ?
C17 C16 C15B 117(8) . . ?
C16 C17 C18 124(7) . . ?
C17 C18 C19 136(5) . . ?
C17 C18 C19B 164(7) . . ?
C20 C19 C18 134(5) . . ?
C20 C19B C18 134(6) . . ?
C19 C20 C21 141(5) . . ?
C21 C20 C19B 166(6) . . ?
C22B C21 C20 138(8) . . ?
C21 C22B O90W 136(9) . . ?
O13 P4A O16 92(3) . . ?
O14 P4A O13 97(5) . . ?
O14 P4A O15 108(9) . . ?
O14 P4A O16 124(5) . . ?
O15 P4A O13 95(6) . . ?
O15 P4A O16 126(9) . . ?
O2C1 K1 O3C1 55.0(4) . . ?
O3F2 K1 O2C1 64.8(4) . . ?
O3F2 K1 O3C1 54.5(4) . . ?
O3F2 K1 O30W 141.7(9) . . ?
O3F2 K1 O81W 84.5(5) . . ?
O5 K1 O2C1 143.0(5) . . ?
O5 K1 O3C1 132.0(5) . . ?
O5 K1 O3F2 90.4(5) . . ?
O5 K1 O30W 124.1(10) . . ?
O5 K1 O81W 88.1(6) . . ?
O30W K1 O2C1 89.5(11) . . ?
O30W K1 O3C1 87.8(9) . . ?
O30W K1 O81W 81.1(11) . . ?
O34W K1 O2C1 71.0(9) . . ?
O34W K1 O3C1 124.6(10) . . ?
O34W K1 O3F2 114.3(7) . . ?
O34W K1 O5 98.0(10) . . ?
O34W K1 O30W 79.8(12) . . ?
O34W K1 O81W 160.0(8) . . ?
O81W K1 O2C1 114.5(5) . . ?
O81W K1 O3C1 60.0(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
C1A1 C2A1 C3A1 C4A1 -55(2) . . . . ?
C1A1 C2A1 C3A1 O3A1 -174.9(16) . . . . ?
C1A1 O1A1 C4B1 C3B1 125.2(18) . . . . ?
C1A1 O1A1 C4B1 C5B1 -111.6(19) . . . . ?
C2A1 C1A1 O1A1 C4B1 -129.3(17) . . . . ?
C2A1 C1A1 O5A1 C5A1 -62(2) . . . . ?
C2A1 C3A1 C4A1 C5A1 51(2) . . . . ?
C2A1 C3A1 C4A1 O1F1 171.4(16) . . . . ?
C3A1 C4A1 C5A1 C6A1 -171(2) . . . . ?
C3A1 C4A1 C5A1 O5A1 -49(2) . . . . ?
C3A1 C4A1 O1F1 C1F1 133.1(16) . . . . ?
C4A1 C5A1 C6A1 O6A1 -162(2) . . . . ?
C4A1 C5A1 C6A1 O7A1 56(3) . . . . ?
C4A1 C5A1 O5A1 C1A1 56(2) . . . . ?
C5A1 C4A1 O1F1 C1F1 -106(2) . . . . ?
C6A1 C5A1 O5A1 C1A1 -178.9(19) . . . . ?
O1A1 C1A1 C2A1 C3A1 -59(2) . . . . ?
O1A1 C1A1 C2A1 O2A1 60(2) . . . . ?
O1A1 C1A1 O5A1 C5A1 56(2) . . . . ?
O1A1 C4B1 C5B1 C6B1 69(2) . . . . ?
O1A1 C4B1 C5B1 O5B1 -171.0(15) . . . . ?
O2A1 C2A1 C3A1 C4A1 -174.0(15) . . . . ?
O2A1 C2A1 C3A1 O3A1 67(2) . . . . ?
O3A1 C3A1 C4A1 C5A1 173.5(17) . . . . ?
O3A1 C3A1 C4A1 O1F1 -66.0(18) . . . . ?
O5A1 C1A1 C2A1 C3A1 60(2) . . . . ?
O5A1 C1A1 C2A1 O2A1 178.6(15) . . . . ?
O5A1 C1A1 O1A1 C4B1 111.0(18) . . . . ?
O5A1 C5A1 C6A1 O6A1 74(3) . . . . ?
O5A1 C5A1 C6A1 O7A1 -69(3) . . . . ?
C1B1 C2B1 C3B1 C4B1 -50(2) . . . . ?
C1B1 C2B1 C3B1 O3B1 -173.1(16) . . . . ?
C1B1 O1B1 C4C1 C3C1 127.7(19) . . . . ?
C1B1 O1B1 C4C1 C5C1 -111(2) . . . . ?
C2B1 C1B1 O1B1 C4C1 -131.9(18) . . . . ?
C2B1 C1B1 O5B1 C5B1 -61(2) . . . . ?
C2B1 C3B1 C4B1 O1A1 171.3(16) . . . . ?
C2B1 C3B1 C4B1 C5B1 51(2) . . . . ?
C3B1 C4B1 C5B1 C6B1 -172.0(19) . . . . ?
C3B1 C4B1 C5B1 O5B1 -52(2) . . . . ?
C4B1 C5B1 C6B1 O6B1 178.5(18) . . . . ?
C4B1 C5B1 O5B1 C1B1 58(2) . . . . ?
C6B1 C5B1 O5B1 C1B1 -179.5(17) . . . . ?
O1B1 C1B1 C2B1 C3B1 -66(2) . . . . ?
O1B1 C1B1 C2B1 O2B1 60(2) . . . . ?
O1B1 C1B1 O5B1 C5B1 57(2) . . . . ?
O1B1 C4C1 C5C1 C6C1 69(2) . . . . ?
O1B1 C4C1 C5C1 O5C1 -173.0(16) . . . . ?
O2B1 C2B1 C3B1 C4B1 -175.3(17) . . . . ?
O2B1 C2B1 C3B1 O3B1 62(2) . . . . ?
O3B1 C3B1 C4B1 O1A1 -67(2) . . . . ?
O3B1 C3B1 C4B1 C5B1 172.6(17) . . . . ?
O5B1 C1B1 C2B1 C3B1 55(2) . . . . ?
O5B1 C1B1 C2B1 O2B1 -177.9(17) . . . . ?
O5B1 C1B1 O1B1 C4C1 107(2) . . . . ?
O5B1 C5B1 C6B1 O6B1 59(2) . . . . ?
C1C1 C2C1 C3C1 C4C1 -56(3) . . . . ?
C1C1 C2C1 C3C1 O3C1 -174.4(18) . . . . ?
C1C1 C2C1 O2C1 K1 155.2(14) . . . . ?
C1C1 O1C1 C4D1 C3D1 130(2) . . . . ?
C1C1 O1C1 C4D1 C5D1 -106(2) . . . . ?
C2C1 C1C1 O1C1 C4D1 -134(2) . . . . ?
C2C1 C1C1 O5C1 C5C1 -62(2) . . . . ?
C2C1 C3C1 C4C1 O1B1 174.0(18) . . . . ?
C2C1 C3C1 C4C1 C5C1 52(3) . . . . ?
C2C1 C3C1 O3C1 K1 -5(2) . . . . ?
C3C1 C2C1 O2C1 K1 -81.8(18) . . . . ?
C3C1 C4C1 C5C1 C6C1 -170.4(18) . . . . ?
C3C1 C4C1 C5C1 O5C1 -53(2) . . . . ?
C4C1 C3C1 O3C1 K1 -125.8(13) . . . . ?
C4C1 C5C1 C6C1 O6C1 -174.8(18) . . . . ?
C4C1 C5C1 O5C1 C1C1 59(2) . . . . ?
C6C1 C5C1 O5C1 C1C1 178.1(19) . . . . ?
O1C1 C1C1 C2C1 C3C1 -60(2) . . . . ?
O1C1 C1C1 C2C1 O2C1 64(2) . . . . ?
O1C1 C1C1 O5C1 C5C1 57(2) . . . . ?
O1C1 C4D1 C5D1 C6D1 69(2) . . . . ?
O1C1 C4D1 C5D1 O5D1 -168.5(17) . . . . ?
O2C1 C2C1 C3C1 C4C1 -178.4(18) . . . . ?
O2C1 C2C1 C3C1 O3C1 63(2) . . . . ?
O3C1 C3C1 C4C1 O1B1 -64(2) . . . . ?
O3C1 C3C1 C4C1 C5C1 174.3(16) . . . . ?
O5C1 C1C1 C2C1 C3C1 60(2) . . . . ?
O5C1 C1C1 C2C1 O2C1 -176.1(16) . . . . ?
O5C1 C1C1 O1C1 C4D1 107(2) . . . . ?
O5C1 C5C1 C6C1 O6C1 65(2) . . . . ?
C1D1 C2D1 C3D1 C4D1 -53(3) . . . . ?
C1D1 C2D1 C3D1 O3D1 -175.5(18) . . . . ?
C1D1 O1D1 C4E1 C3E1 130.7(18) . . . . ?
C1D1 O1D1 C4E1 C5E1 -112.1(19) . . . . ?
C2D1 C1D1 O1D1 C4E1 -133.0(18) . . . . ?
C2D1 C1D1 O5D1 C5D1 -64(2) . . . . ?
C2D1 C3D1 C4D1 O1C1 169.9(18) . . . . ?
C2D1 C3D1 C4D1 C5D1 49(3) . . . . ?
C3D1 C4D1 C5D1 C6D1 -171(2) . . . . ?
C3D1 C4D1 C5D1 O5D1 -49(2) . . . . ?
C4D1 C5D1 C6D1 O6D1 -169(2) . . . . ?
C4D1 C5D1 O5D1 C1D1 59(2) . . . . ?
C6D1 C5D1 O5D1 C1D1 -176.1(19) . . . . ?
O1D1 C1D1 C2D1 C3D1 -57(2) . . . . ?
O1D1 C1D1 C2D1 O2D1 61(2) . . . . ?
O1D1 C1D1 O5D1 C5D1 50(2) . . . . ?
O1D1 C4E1 C5E1 C6E1 73(2) . . . . ?
O1D1 C4E1 C5E1 O5E1 -169.3(14) . . . . ?
O2D1 C2D1 C3D1 C4D1 -170.9(19) . . . . ?
O2D1 C2D1 C3D1 O3D1 66(2) . . . . ?
O3D1 C3D1 C4D1 O1C1 -67(2) . . . . ?
O3D1 C3D1 C4D1 C5D1 171.9(18) . . . . ?
O5D1 C1D1 C2D1 C3D1 58(2) . . . . ?
O5D1 C1D1 C2D1 O2D1 176.6(16) . . . . ?
O5D1 C1D1 O1D1 C4E1 112.3(19) . . . . ?
O5D1 C5D1 C6D1 O6D1 70(3) . . . . ?
C1E1 C2E1 C3E1 C4E1 -56(2) . . . . ?
C1E1 C2E1 C3E1 O3E1 -175.2(15) . . . . ?
C1E1 O1E1 C4F1 C3F1 127.0(17) . . . . ?
C1E1 O1E1 C4F1 C5F1 -112.1(18) . . . . ?
C2E1 C1E1 O1E1 C4F1 -128.1(16) . . . . ?
C2E1 C1E1 O5E1 C5E1 -60.5(19) . . . . ?
C2E1 C3E1 C4E1 O1D1 172.4(16) . . . . ?
C2E1 C3E1 C4E1 C5E1 58(2) . . . . ?
C3E1 C4E1 C5E1 C6E1 -172.7(19) . . . . ?
C3E1 C4E1 C5E1 O5E1 -55(2) . . . . ?
C4E1 C5E1 C6E1 O6E1 -177.5(19) . . . . ?
C4E1 C5E1 O5E1 C1E1 58.3(19) . . . . ?
C6E1 C5E1 O5E1 C1E1 -179.2(16) . . . . ?
O1E1 C1E1 C2E1 C3E1 -64.9(19) . . . . ?
O1E1 C1E1 C2E1 O2E1 58.0(19) . . . . ?
O1E1 C1E1 O5E1 C5E1 60(2) . . . . ?
O1E1 C4F1 C5F1 C6F1 70(2) . . . . ?
O1E1 C4F1 C5F1 O5F1 -171.4(15) . . . . ?
O2E1 C2E1 C3E1 C4E1 -176.9(16) . . . . ?
O2E1 C2E1 C3E1 O3E1 64(2) . . . . ?
O3E1 C3E1 C4E1 O1D1 -69(2) . . . . ?
O3E1 C3E1 C4E1 C5E1 175.8(16) . . . . ?
O5E1 C1E1 C2E1 C3E1 58(2) . . . . ?
O5E1 C1E1 C2E1 O2E1 -179.0(15) . . . . ?
O5E1 C1E1 O1E1 C4F1 108.6(18) . . . . ?
O5E1 C5E1 C6E1 O6E1 64(2) . . . . ?
C1F1 C2F1 C3F1 C4F1 -56(2) . . . . ?
C1F1 C2F1 C3F1 O3F1 -176.1(15) . . . . ?
C2F1 C1F1 O1F1 C4A1 -134.0(17) . . . . ?
C2F1 C1F1 O5F1 C5F1 -62(2) . . . . ?
C2F1 C3F1 C4F1 O1E1 173.6(15) . . . . ?
C2F1 C3F1 C4F1 C5F1 53(2) . . . . ?
C3F1 C4F1 C5F1 C6F1 -172.1(17) . . . . ?
C3F1 C4F1 C5F1 O5F1 -54(2) . . . . ?
C4F1 C5F1 C6F1 O6F1 -168.0(18) . . . . ?
C4F1 C5F1 O5F1 C1F1 59(2) . . . . ?
C6F1 C5F1 O5F1 C1F1 -179.1(15) . . . . ?
O1F1 C4A1 C5A1 C6A1 71(2) . . . . ?
O1F1 C4A1 C5A1 O5A1 -167.1(15) . . . . ?
O1F1 C1F1 C2F1 C3F1 -61(2) . . . . ?
O1F1 C1F1 C2F1 O2F1 62.0(19) . . . . ?
O1F1 C1F1 O5F1 C5F1 57(2) . . . . ?
O2F1 C2F1 C3F1 C4F1 -176.9(15) . . . . ?
O2F1 C2F1 C3F1 O3F1 63(2) . . . . ?
O3F1 C3F1 C4F1 O1E1 -67.8(19) . . . . ?
O3F1 C3F1 C4F1 C5F1 171.5(16) . . . . ?
O5F1 C1F1 C2F1 C3F1 61(2) . . . . ?
O5F1 C1F1 C2F1 O2F1 -176.4(15) . . . . ?
O5F1 C1F1 O1F1 C4A1 105.4(18) . . . . ?
O5F1 C5F1 C6F1 O6F1 70(2) . . . . ?
C1A2 C2A2 C3A2 C4A2 -53(2) . . . . ?
C1A2 C2A2 C3A2 O3A2 -175.3(16) . . . . ?
C1A2 O1A2 C4B2 C3B2 135.2(17) . . . . ?
C1A2 O1A2 C4B2 C5B2 -107(2) . . . . ?
C2A2 C1A2 O1A2 C4B2 -131.5(17) . . . . ?
C2A2 C1A2 O5A2 C5A2 -64(2) . . . . ?
C2A2 C3A2 C4A2 C5A2 51(2) . . . . ?
C2A2 C3A2 C4A2 O1F2 166.8(17) . . . . ?
C3A2 C4A2 C5A2 C6A2 -160.1(19) . . . . ?
C3A2 C4A2 C5A2 O5A2 -52(3) . . . . ?
C3A2 C4A2 O1F2 C1F2 130.1(18) . . . . ?
C4A2 C5A2 C6A2 O6A2 -173(2) . . . . ?
C4A2 C5A2 O5A2 C1A2 61(2) . . . . ?
C5A2 C4A2 O1F2 C1F2 -110(2) . . . . ?
C6A2 C5A2 O5A2 C1A2 172.3(17) . . . . ?
O1A2 C1A2 C2A2 C3A2 -63(2) . . . . ?
O1A2 C1A2 C2A2 O2A2 61(2) . . . . ?
O1A2 C1A2 O5A2 C5A2 53(2) . . . . ?
O1A2 C4B2 C5B2 C6B2 68(3) . . . . ?
O1A2 C4B2 C5B2 O5B2 -172.8(16) . . . . ?
O2A2 C2A2 C3A2 C4A2 -174.7(16) . . . . ?
O2A2 C2A2 C3A2 O3A2 63(2) . . . . ?
O3A2 C3A2 C4A2 C5A2 174.9(17) . . . . ?
O3A2 C3A2 C4A2 O1F2 -69(2) . . . . ?
O5A2 C1A2 C2A2 C3A2 57(2) . . . . ?
O5A2 C1A2 C2A2 O2A2 -178.9(15) . . . . ?
O5A2 C1A2 O1A2 C4B2 111.4(18) . . . . ?
O5A2 C5A2 C6A2 O6A2 74(2) . . . . ?
C1B2 C2B2 C3B2 C4B2 -56(2) . . . . ?
C1B2 C2B2 C3B2 O3B2 -175.5(17) . . . . ?
C1B2 O1B2 C4C2 C3C2 127(2) . . . . ?
C1B2 O1B2 C4C2 C5C2 -110(2) . . . . ?
C2B2 C1B2 O1B2 C4C2 -128.5(18) . . . . ?
C2B2 C1B2 O5B2 C5B2 -60(2) . . . . ?
C2B2 C3B2 C4B2 O1A2 176.3(17) . . . . ?
C2B2 C3B2 C4B2 C5B2 57(2) . . . . ?
C3B2 C4B2 C5B2 C6B2 -177(2) . . . . ?
C3B2 C4B2 C5B2 O5B2 -58(2) . . . . ?
C4B2 C5B2 C6B2 O6B2 -179(3) . . . . ?
C4B2 C5B2 C6B2 O7B2 53(3) . . . . ?
C4B2 C5B2 O5B2 C1B2 61(2) . . . . ?
C6B2 C5B2 O5B2 C1B2 -176.1(19) . . . . ?
O1B2 C1B2 C2B2 C3B2 -61(2) . . . . ?
O1B2 C1B2 C2B2 O2B2 63(2) . . . . ?
O1B2 C1B2 O5B2 C5B2 57(2) . . . . ?
O1B2 C4C2 C5C2 C6C2 71(2) . . . . ?
O1B2 C4C2 C5C2 O5C2 -170.2(16) . . . . ?
O2B2 C2B2 C3B2 C4B2 -179.9(17) . . . . ?
O2B2 C2B2 C3B2 O3B2 61(2) . . . . ?
O3B2 C3B2 C4B2 O1A2 -66(2) . . . . ?
O3B2 C3B2 C4B2 C5B2 175.5(18) . . . . ?
O5B2 C1B2 C2B2 C3B2 58(2) . . . . ?
O5B2 C1B2 C2B2 O2B2 -178.0(16) . . . . ?
O5B2 C1B2 O1B2 C4C2 112.5(19) . . . . ?
O5B2 C5B2 C6B2 O6B2 61(4) . . . . ?
O5B2 C5B2 C6B2 O7B2 -68(3) . . . . ?
C1C2 C2C2 C3C2 C4C2 -55(2) . . . . ?
C1C2 C2C2 C3C2 O3C2 -174.4(16) . . . . ?
C1C2 O1C2 C4D2 C3D2 129.5(19) . . . . ?
C1C2 O1C2 C4D2 C5D2 -111(2) . . . . ?
C2C2 C1C2 O1C2 C4D2 -133.2(19) . . . . ?
C2C2 C1C2 O5C2 C5C2 -63(2) . . . . ?
C2C2 C3C2 C4C2 O1B2 172.3(17) . . . . ?
C2C2 C3C2 C4C2 C5C2 53(2) . . . . ?
C3C2 C4C2 C5C2 C6C2 -169(2) . . . . ?
C3C2 C4C2 C5C2 O5C2 -50(2) . . . . ?
C4C2 C5C2 C6C2 O6C2 -175(3) . . . . ?
C4C2 C5C2 C6C2 O7C2 60(4) . . . . ?
C4C2 C5C2 O5C2 C1C2 56(2) . . . . ?
C6C2 C5C2 O5C2 C1C2 179(2) . . . . ?
O1C2 C1C2 C2C2 C3C2 -61(2) . . . . ?
O1C2 C1C2 C2C2 O2C2 64(2) . . . . ?
O1C2 C1C2 O5C2 C5C2 56(2) . . . . ?
O1C2 C4D2 C5D2 C6D2 72(3) . . . . ?
O1C2 C4D2 C5D2 O5D2 -167.3(17) . . . . ?
O2C2 C2C2 C3C2 C4C2 -176.7(18) . . . . ?
O2C2 C2C2 C3C2 O3C2 64(2) . . . . ?
O3C2 C3C2 C4C2 O1B2 -67(2) . . . . ?
O3C2 C3C2 C4C2 C5C2 174.0(17) . . . . ?
O5C2 C1C2 C2C2 C3C2 60(2) . . . . ?
O5C2 C1C2 C2C2 O2C2 -176.2(16) . . . . ?
O5C2 C1C2 O1C2 C4D2 107(2) . . . . ?
O5C2 C5C2 C6C2 O6C2 65(4) . . . . ?
O5C2 C5C2 C6C2 O7C2 -60(4) . . . . ?
C1D2 C2D2 C3D2 C4D2 -55(2) . . . . ?
C1D2 C2D2 C3D2 O3D2 -173.3(17) . . . . ?
C1D2 O1D2 C4E2 C3E2 130(2) . . . . ?
C1D2 O1D2 C4E2 C5E2 -112(2) . . . . ?
C2D2 C1D2 O1D2 C4E2 -127(2) . . . . ?
C2D2 C1D2 O5D2 C5D2 -62(2) . . . . ?
C2D2 C3D2 C4D2 O1C2 168.8(18) . . . . ?
C2D2 C3D2 C4D2 C5D2 51(3) . . . . ?
C3D2 C4D2 C5D2 C6D2 -172(2) . . . . ?
C3D2 C4D2 C5D2 O5D2 -52(3) . . . . ?
C4D2 C5D2 C6D2 O6D2 54(3) . . . . ?
C4D2 C5D2 O5D2 C1D2 58(2) . . . . ?
C6D2 C5D2 O5D2 C1D2 -177(2) . . . . ?
O1D2 C1D2 C2D2 C3D2 -63(2) . . . . ?
O1D2 C1D2 C2D2 O2D2 59(2) . . . . ?
O1D2 C1D2 O5D2 C5D2 59(2) . . . . ?
O1D2 C4E2 C5E2 C6E2 80(3) . . . . ?
O1D2 C4E2 C5E2 O5E2 -173.8(17) . . . . ?
O2D2 C2D2 C3D2 C4D2 -177.0(18) . . . . ?
O2D2 C2D2 C3D2 O3D2 65(2) . . . . ?
O3D2 C3D2 C4D2 O1C2 -69(2) . . . . ?
O3D2 C3D2 C4D2 C5D2 173.9(18) . . . . ?
O5D2 C1D2 C2D2 C3D2 61(2) . . . . ?
O5D2 C1D2 C2D2 O2D2 -177.4(17) . . . . ?
O5D2 C1D2 O1D2 C4E2 111(2) . . . . ?
O5D2 C5D2 C6D2 O6D2 -68(3) . . . . ?
C1E2 C2E2 C3E2 C4E2 -53(3) . . . . ?
C1E2 C2E2 C3E2 O3E2 -177.3(17) . . . . ?
C1E2 O1E2 C4F2 C3F2 123(2) . . . . ?
C1E2 O1E2 C4F2 C5F2 -116(2) . . . . ?
C2E2 C1E2 O1E2 C4F2 -127(2) . . . . ?
C2E2 C1E2 O5E2 C5E2 -62(3) . . . . ?
C2E2 C3E2 C4E2 O1D2 168.2(18) . . . . ?
C2E2 C3E2 C4E2 C5E2 53(3) . . . . ?
C3E2 C4E2 C5E2 C6E2 -164(2) . . . . ?
C3E2 C4E2 C5E2 O5E2 -58(3) . . . . ?
C4E2 C5E2 C6E2 O6E2 -170(3) . . . . ?
C4E2 C5E2 O5E2 C1E2 63(2) . . . . ?
C6E2 C5E2 O5E2 C1E2 174(2) . . . . ?
O1E2 C1E2 C2E2 C3E2 -64(2) . . . . ?
O1E2 C1E2 C2E2 O2E2 62(3) . . . . ?
O1E2 C1E2 O5E2 C5E2 56(2) . . . . ?
O1E2 C4F2 C5F2 C6F2 72(2) . . . . ?
O1E2 C4F2 C5F2 O5F2 -170.3(17) . . . . ?
O2E2 C2E2 C3E2 C4E2 -178(2) . . . . ?
O2E2 C2E2 C3E2 O3E2 57(2) . . . . ?
O3E2 C3E2 C4E2 O1D2 -67(2) . . . . ?
O3E2 C3E2 C4E2 C5E2 177.2(19) . . . . ?
O5E2 C1E2 C2E2 C3E2 55(2) . . . . ?
O5E2 C1E2 C2E2 O2E2 -179.5(17) . . . . ?
O5E2 C1E2 O1E2 C4F2 114(2) . . . . ?
O5E2 C5E2 C6E2 O6E2 77(3) . . . . ?
C1F2 C2F2 C3F2 C4F2 -54(2) . . . . ?
C1F2 C2F2 C3F2 O3F2 -176.5(17) . . . . ?
C2F2 C1F2 O1F2 C4A2 -135.7(19) . . . . ?
C2F2 C1F2 O5F2 C5F2 -66(2) . . . . ?
C2F2 C3F2 C4F2 O1E2 169.8(17) . . . . ?
C2F2 C3F2 C4F2 C5F2 51(2) . . . . ?
C2F2 C3F2 O3F2 K1 28(3) . . . . ?
C3F2 C4F2 C5F2 C6F2 -172(2) . . . . ?
C3F2 C4F2 C5F2 O5F2 -54(3) . . . . ?
C4F2 C3F2 O3F2 K1 -91(2) . . . . ?
C4F2 C5F2 C6F2 O6F2 58(3) . . . . ?
C4F2 C5F2 O5F2 C1F2 58(2) . . . . ?
C6F2 C5F2 O5F2 C1F2 -178.7(19) . . . . ?
O1F2 C4A2 C5A2 C6A2 84(2) . . . . ?
O1F2 C4A2 C5A2 O5A2 -167.7(17) . . . . ?
O1F2 C1F2 C2F2 C3F2 -61(2) . . . . ?
O1F2 C1F2 C2F2 O2F2 59(2) . . . . ?
O1F2 C1F2 O5F2 C5F2 56(2) . . . . ?
O2F2 C2F2 C3F2 C4F2 -177.3(17) . . . . ?
O2F2 C2F2 C3F2 O3F2 61(2) . . . . ?
O3F2 C3F2 C4F2 O1E2 -71(2) . . . . ?
O3F2 C3F2 C4F2 C5F2 170.9(18) . . . . ?
O5F2 C1F2 C2F2 C3F2 61(2) . . . . ?
O5F2 C1F2 C2F2 O2F2 -179.0(16) . . . . ?
O5F2 C1F2 O1F2 C4A2 102(2) . . . . ?
O5F2 C5F2 C6F2 O6F2 -62(3) . . . . ?
C1A3 C2A3 C3A3 C4A3 -54(2) . . . . ?
C1A3 C2A3 C3A3 O3A3 -174.3(15) . . . . ?
C1A3 O1A3 C4B3 C3B3 130.6(18) . . . . ?
C1A3 O1A3 C4B3 C5B3 -108(2) . . . . ?
C2A3 C1A3 O1A3 C4B3 -133.2(18) . . . . ?
C2A3 C1A3 O5A3 C5A3 -62(2) . . . . ?
C2A3 C3A3 C4A3 C5A3 50(2) . . . . ?
C2A3 C3A3 C4A3 O1F3 169.1(18) . . . . ?
C3A3 C4A3 C5A3 C6A3 -171(2) . . . . ?
C3A3 C4A3 C5A3 O5A3 -49(2) . . . . ?
C3A3 C4A3 O1F3 C1F3 125.6(19) . . . . ?
C4A3 C5A3 C6A3 O6A3 59(3) . . . . ?
C4A3 C5A3 O5A3 C1A3 56(2) . . . . ?
C4A3 O1F3 C1F3 O5F3 110.5(19) . . . . ?
C4A3 O1F3 C1F3 C2F3 -126.8(19) . . . . ?
C5A3 C4A3 O1F3 C1F3 -112.0(19) . . . . ?
C6A3 C5A3 O5A3 C1A3 -176.5(18) . . . . ?
O1A3 C1A3 C2A3 C3A3 -62(2) . . . . ?
O1A3 C1A3 C2A3 O2A3 62(2) . . . . ?
O1A3 C1A3 O5A3 C5A3 57(2) . . . . ?
O1A3 C4B3 C5B3 C6B3 70(2) . . . . ?
O1A3 C4B3 C5B3 O5B3 -168.0(17) . . . . ?
O2A3 C2A3 C3A3 C4A3 -176.6(17) . . . . ?
O2A3 C2A3 C3A3 O3A3 63(2) . . . . ?
O3A3 C3A3 C4A3 C5A3 172.1(17) . . . . ?
O3A3 C3A3 C4A3 O1F3 -69(2) . . . . ?
O5A3 C1A3 C2A3 C3A3 58(2) . . . . ?
O5A3 C1A3 C2A3 O2A3 -177.6(16) . . . . ?
O5A3 C1A3 O1A3 C4B3 107.1(19) . . . . ?
O5A3 C5A3 C6A3 O6A3 -65(3) . . . . ?
C1B3 C2B3 C3B3 C4B3 -53(3) . . . . ?
C1B3 C2B3 C3B3 O3B3 -172.4(18) . . . . ?
C1B3 O1B3 C4C3 C3C3 130.2(19) . . . . ?
C1B3 O1B3 C4C3 C5C3 -106(2) . . . . ?
C2B3 C1B3 O1B3 C4C3 -127.8(19) . . . . ?
C2B3 C1B3 O5B3 C5B3 -59(2) . . . . ?
C2B3 C3B3 C4B3 O1A3 169.1(18) . . . . ?
C2B3 C3B3 C4B3 C5B3 49(3) . . . . ?
C3B3 C4B3 C5B3 C6B3 -170.8(19) . . . . ?
C3B3 C4B3 C5B3 O5B3 -48(2) . . . . ?
C4B3 C5B3 C6B3 O6B3 56(3) . . . . ?
C4B3 C5B3 O5B3 C1B3 56(2) . . . . ?
C6B3 C5B3 O5B3 C1B3 -178.5(19) . . . . ?
O1B3 C1B3 C2B3 C3B3 -63(2) . . . . ?
O1B3 C1B3 C2B3 O2B3 64(2) . . . . ?
O1B3 C1B3 O5B3 C5B3 58(2) . . . . ?
O1B3 C4C3 C5C3 C6C3 71(3) . . . . ?
O1B3 C4C3 C5C3 O5C3 -166.5(16) . . . . ?
O2B3 C2B3 C3B3 C4B3 -179.1(18) . . . . ?
O2B3 C2B3 C3B3 O3B3 61(2) . . . . ?
O3B3 C3B3 C4B3 O1A3 -69(2) . . . . ?
O3B3 C3B3 C4B3 C5B3 171.3(17) . . . . ?
O5B3 C1B3 C2B3 C3B3 56(3) . . . . ?
O5B3 C1B3 C2B3 O2B3 -177.2(18) . . . . ?
O5B3 C1B3 O1B3 C4C3 113(2) . . . . ?
O5B3 C5B3 C6B3 O6B3 -68(2) . . . . ?
C1C3 C2C3 C3C3 C4C3 -55(3) . . . . ?
C1C3 C2C3 C3C3 O3C3 -177.1(18) . . . . ?
C1C3 O1C3 C4D3 C3D3 123.4(18) . . . . ?
C1C3 O1C3 C4D3 C5D3 -114(2) . . . . ?
C2C3 C1C3 O1C3 C4D3 -131(2) . . . . ?
C2C3 C1C3 O5C3 C5C3 -58(2) . . . . ?
C2C3 C3C3 C4C3 O1B3 169.4(17) . . . . ?
C2C3 C3C3 C4C3 C5C3 50(3) . . . . ?
C3C3 C4C3 C5C3 C6C3 -170(2) . . . . ?
C3C3 C4C3 C5C3 O5C3 -47(3) . . . . ?
C4C3 C5C3 C6C3 O6C3 61(3) . . . . ?
C4C3 C5C3 O5C3 C1C3 51(2) . . . . ?
C6C3 C5C3 O5C3 C1C3 177.1(19) . . . . ?
O1C3 C1C3 C2C3 C3C3 -60(2) . . . . ?
O1C3 C1C3 C2C3 O2C3 64(2) . . . . ?
O1C3 C1C3 O5C3 C5C3 61(2) . . . . ?
O1C3 C4D3 C5D3 C6D3 65(3) . . . . ?
O1C3 C4D3 C5D3 O5D3 -171.7(17) . . . . ?
O2C3 C2C3 C3C3 C4C3 -178.8(18) . . . . ?
O2C3 C2C3 C3C3 O3C3 59(2) . . . . ?
O3C3 C3C3 C4C3 O1B3 -67(2) . . . . ?
O3C3 C3C3 C4C3 C5C3 173.8(18) . . . . ?
O5C3 C1C3 C2C3 C3C3 59(2) . . . . ?
O5C3 C1C3 C2C3 O2C3 -176.8(17) . . . . ?
O5C3 C1C3 O1C3 C4D3 110(2) . . . . ?
O5C3 C5C3 C6C3 O6C3 -62(3) . . . . ?
C1D3 C2D3 C3D3 C4D3 -51(2) . . . . ?
C1D3 C2D3 C3D3 O3D3 -175.8(17) . . . . ?
C1D3 O1D3 C4E3 C3E3 132.7(18) . . . . ?
C1D3 O1D3 C4E3 C5E3 -107(2) . . . . ?
C2D3 C1D3 O1D3 C4E3 -136.2(18) . . . . ?
C2D3 C1D3 O5D3 C5D3 -62(2) . . . . ?
C2D3 C3D3 C4D3 O1C3 170.6(17) . . . . ?
C2D3 C3D3 C4D3 C5D3 48(3) . . . . ?
C3D3 C4D3 C5D3 C6D3 -175(2) . . . . ?
C3D3 C4D3 C5D3 O5D3 -52(3) . . . . ?
C4D3 C5D3 C6D3 O6D3 57(3) . . . . ?
C4D3 C5D3 O5D3 C1D3 59(2) . . . . ?
C6D3 C5D3 O5D3 C1D3 -175(2) . . . . ?
O1D3 C1D3 C2D3 C3D3 -63(2) . . . . ?
O1D3 C1D3 C2D3 O2D3 61(2) . . . . ?
O1D3 C1D3 O5D3 C5D3 56(2) . . . . ?
O1D3 C4E3 C5E3 C6E3 77(2) . . . . ?
O1D3 C4E3 C5E3 O5E3 -168.0(16) . . . . ?
O2D3 C2D3 C3D3 C4D3 -175.7(16) . . . . ?
O2D3 C2D3 C3D3 O3D3 60(2) . . . . ?
O3D3 C3D3 C4D3 O1C3 -64(2) . . . . ?
O3D3 C3D3 C4D3 C5D3 173.5(19) . . . . ?
O5D3 C1D3 C2D3 C3D3 58(2) . . . . ?
O5D3 C1D3 C2D3 O2D3 -178.2(18) . . . . ?
O5D3 C1D3 O1D3 C4E3 103(2) . . . . ?
O5D3 C5D3 C6D3 O6D3 -68(3) . . . . ?
C1E3 C2E3 C3E3 C4E3 -55(2) . . . . ?
C1E3 C2E3 C3E3 O3E3 -176.9(16) . . . . ?
C1E3 O1E3 C4F3 C3F3 132.9(17) . . . . ?
C1E3 O1E3 C4F3 C5F3 -107(2) . . . . ?
C2E3 C1E3 O1E3 C4F3 -130.8(17) . . . . ?
C2E3 C1E3 O5E3 C5E3 -63(2) . . . . ?
C2E3 C3E3 C4E3 O1D3 170.0(16) . . . . ?
C2E3 C3E3 C4E3 C5E3 51(2) . . . . ?
C3E3 C4E3 C5E3 C6E3 -166.8(19) . . . . ?
C3E3 C4E3 C5E3 O5E3 -51(2) . . . . ?
C4E3 C5E3 C6E3 O6E3 -178.0(19) . . . . ?
C4E3 C5E3 O5E3 C1E3 59(2) . . . . ?
C6E3 C5E3 O5E3 C1E3 179.1(18) . . . . ?
O1E3 C1E3 C2E3 C3E3 -61(2) . . . . ?
O1E3 C1E3 C2E3 O2E3 59.0(19) . . . . ?
O1E3 C1E3 O5E3 C5E3 55(2) . . . . ?
O1E3 C4F3 C5F3 O5F3 -175.1(15) . . . . ?
O1E3 C4F3 C5F3 C6F3 68(2) . . . . ?
O2E3 C2E3 C3E3 C4E3 -171.9(17) . . . . ?
O2E3 C2E3 C3E3 O3E3 66(2) . . . . ?
O3E3 C3E3 C4E3 O1D3 -68.2(19) . . . . ?
O3E3 C3E3 C4E3 C5E3 173.3(16) . . . . ?
O5E3 C1E3 C2E3 C3E3 60(2) . . . . ?
O5E3 C1E3 C2E3 O2E3 179.7(15) . . . . ?
O5E3 C1E3 O1E3 C4F3 110.7(18) . . . . ?
O5E3 C5E3 C6E3 O6E3 62(2) . . . . ?
O1F3 C4A3 C5A3 C6A3 69(2) . . . . ?
O1F3 C4A3 C5A3 O5A3 -168.9(16) . . . . ?
O1F3 C1F3 C2F3 O2F3 62(2) . . . . ?
O1F3 C1F3 C2F3 C3F3 -63(2) . . . . ?
O2F3 C2F3 C3F3 O3F3 57(2) . . . . ?
O2F3 C2F3 C3F3 C4F3 179.8(16) . . . . ?
O3F3 C3F3 C4F3 O1E3 -63.8(19) . . . . ?
O3F3 C3F3 C4F3 C5F3 176.2(17) . . . . ?
O5F3 C1F3 C2F3 O2F3 -176.6(16) . . . . ?
O5F3 C1F3 C2F3 C3F3 58(2) . . . . ?
O5F3 C5F3 C6F3 O6F3 -77(3) . . . . ?
C1F3 O5F3 C5F3 C4F3 60(2) . . . . ?
C1F3 O5F3 C5F3 C6F3 -178.5(18) . . . . ?
C1F3 C2F3 C3F3 O3F3 -177.7(16) . . . . ?
C1F3 C2F3 C3F3 C4F3 -55(2) . . . . ?
C2F3 C3F3 C4F3 O1E3 175.4(15) . . . . ?
C2F3 C3F3 C4F3 C5F3 55(2) . . . . ?
C3F3 C4F3 C5F3 O5F3 -58(2) . . . . ?
C3F3 C4F3 C5F3 C6F3 -175.5(19) . . . . ?
C4F3 C5F3 C6F3 O6F3 43(3) . . . . ?
C5F3 O5F3 C1F3 O1F3 59(2) . . . . ?
C5F3 O5F3 C1F3 C2F3 -61(2) . . . . ?
C1A4 C2A4 C3A4 C4A4 -53(2) . . . . ?
C1A4 C2A4 C3A4 O3A4 -175.8(16) . . . . ?
C1A4 O1A4 C4B4 C3B4 128.1(17) . . . . ?
C1A4 O1A4 C4B4 C5B4 -112.0(19) . . . . ?
C2A4 C1A4 O1A4 C4B4 -131.5(17) . . . . ?
C2A4 C1A4 O5A4 C5A4 -58(2) . . . . ?
C2A4 C3A4 C4A4 C5A4 53(2) . . . . ?
C2A4 C3A4 C4A4 O1F4 171.2(17) . . . . ?
C3A4 C4A4 C5A4 C6A4 -172(2) . . . . ?
C3A4 C4A4 C5A4 O5A4 -54(2) . . . . ?
C3A4 C4A4 O1F4 C1F4 128.2(18) . . . . ?
C4A4 C5A4 C6A4 O6A4 -177.6(19) . . . . ?
C4A4 C5A4 O5A4 C1A4 57(2) . . . . ?
C5A4 C4A4 O1F4 C1F4 -112.5(19) . . . . ?
C6A4 C5A4 O5A4 C1A4 179.8(17) . . . . ?
O1A4 C1A4 C2A4 C3A4 -65(2) . . . . ?
O1A4 C1A4 C2A4 O2A4 60(2) . . . . ?
O1A4 C1A4 O5A4 C5A4 59(2) . . . . ?
O1A4 C4B4 C5B4 C6B4 72(2) . . . . ?
O1A4 C4B4 C5B4 O5B4 -170.8(15) . . . . ?
O2A4 C2A4 C3A4 C4A4 -175.9(17) . . . . ?
O2A4 C2A4 C3A4 O3A4 61(2) . . . . ?
O3A4 C3A4 C4A4 C5A4 176.5(18) . . . . ?
O3A4 C3A4 C4A4 O1F4 -65(2) . . . . ?
O5A4 C1A4 C2A4 C3A4 55(2) . . . . ?
O5A4 C1A4 C2A4 O2A4 179.1(16) . . . . ?
O5A4 C1A4 O1A4 C4B4 107.9(18) . . . . ?
O5A4 C5A4 C6A4 O6A4 61(2) . . . . ?
C1B4 C2B4 C3B4 C4B4 -55(2) . . . . ?
C1B4 C2B4 C3B4 O3B4 -175.6(16) . . . . ?
C1B4 O1B4 C4C4 C3C4 134.7(17) . . . . ?
C1B4 O1B4 C4C4 C5C4 -106(2) . . . . ?
C2B4 C1B4 O1B4 C4C4 -134.4(17) . . . . ?
C2B4 C1B4 O5B4 C5B4 -61(2) . . . . ?
C2B4 C3B4 C4B4 O1A4 174.5(16) . . . . ?
C2B4 C3B4 C4B4 C5B4 57(2) . . . . ?
C3B4 C4B4 C5B4 C6B4 -173.1(18) . . . . ?
C3B4 C4B4 C5B4 O5B4 -56(2) . . . . ?
C4B4 C5B4 C6B4 O6B4 -172.4(17) . . . . ?
C4B4 C5B4 O5B4 C1B4 59(2) . . . . ?
C6B4 C5B4 O5B4 C1B4 -179.8(17) . . . . ?
O1B4 C1B4 C2B4 C3B4 -61(2) . . . . ?
O1B4 C1B4 C2B4 O2B4 65.3(19) . . . . ?
O1B4 C1B4 O5B4 C5B4 54(2) . . . . ?
O1B4 C4C4 C5C4 C6C4 71(2) . . . . ?
O1B4 C4C4 C5C4 O5C4 -167.7(16) . . . . ?
O2B4 C2B4 C3B4 C4B4 -178.1(17) . . . . ?
O2B4 C2B4 C3B4 O3B4 61(2) . . . . ?
O3B4 C3B4 C4B4 O1A4 -65.9(19) . . . . ?
O3B4 C3B4 C4B4 C5B4 176.1(16) . . . . ?
O5B4 C1B4 C2B4 C3B4 57(2) . . . . ?
O5B4 C1B4 C2B4 O2B4 -176.4(15) . . . . ?
O5B4 C1B4 O1B4 C4C4 107.1(19) . . . . ?
O5B4 C5B4 C6B4 O6B4 70(2) . . . . ?
C1C4 C2C4 C3C4 C4C4 -58(2) . . . . ?
C1C4 C2C4 C3C4 O3C4 -175.1(15) . . . . ?
C1C4 O1C4 C4D4 C3D4 129.5(19) . . . . ?
C1C4 O1C4 C4D4 C5D4 -109(2) . . . . ?
C2C4 C1C4 O1C4 C4D4 -132.1(17) . . . . ?
C2C4 C1C4 O5C4 C5C4 -62(2) . . . . ?
C2C4 C3C4 C4C4 O1B4 172.2(17) . . . . ?
C2C4 C3C4 C4C4 C5C4 55(2) . . . . ?
C3C4 C4C4 C5C4 C6C4 -174(2) . . . . ?
C3C4 C4C4 C5C4 O5C4 -53(2) . . . . ?
C4C4 C5C4 C6C4 O6C4 -166(2) . . . . ?
C4C4 C5C4 O5C4 C1C4 58(2) . . . . ?
C6C4 C5C4 O5C4 C1C4 -173.9(17) . . . . ?
O1C4 C1C4 C2C4 C3C4 -61(2) . . . . ?
O1C4 C1C4 C2C4 O2C4 60(2) . . . . ?
O1C4 C1C4 O5C4 C5C4 56(2) . . . . ?
O1C4 C4D4 C5D4 C6D4 68(2) . . . . ?
O1C4 C4D4 C5D4 O5D4 -172.5(15) . . . . ?
O2C4 C2C4 C3C4 C4C4 -177.6(16) . . . . ?
O2C4 C2C4 C3C4 O3C4 65(2) . . . . ?
O3C4 C3C4 C4C4 O1B4 -69.5(19) . . . . ?
O3C4 C3C4 C4C4 C5C4 173.5(17) . . . . ?
O5C4 C1C4 C2C4 C3C4 61(2) . . . . ?
O5C4 C1C4 C2C4 O2C4 -177.3(16) . . . . ?
O5C4 C1C4 O1C4 C4D4 109(2) . . . . ?
O5C4 C5C4 C6C4 O6C4 69(3) . . . . ?
C1D4 C2D4 C3D4 C4D4 -54(2) . . . . ?
C1D4 C2D4 C3D4 O3D4 -175.3(16) . . . . ?
C1D4 O1D4 C4E4 C3E4 126(2) . . . . ?
C1D4 O1D4 C4E4 C5E4 -112(2) . . . . ?
C2D4 C1D4 O1D4 C4E4 -131.7(18) . . . . ?
C2D4 C1D4 O5D4 C5D4 -62(2) . . . . ?
C2D4 C3D4 C4D4 O1C4 173.7(17) . . . . ?
C2D4 C3D4 C4D4 C5D4 52(2) . . . . ?
C3D4 C4D4 C5D4 C6D4 -173(2) . . . . ?
C3D4 C4D4 C5D4 O5D4 -54(2) . . . . ?
C4D4 C5D4 C6D4 O6D4 -175.0(18) . . . . ?
C4D4 C5D4 O5D4 C1D4 63(2) . . . . ?
C6D4 C5D4 O5D4 C1D4 -175.2(18) . . . . ?
O1D4 C1D4 C2D4 C3D4 -62(2) . . . . ?
O1D4 C1D4 C2D4 O2D4 63(2) . . . . ?
O1D4 C1D4 O5D4 C5D4 55(2) . . . . ?
O1D4 C4E4 C5E4 C6E4 70(2) . . . . ?
O1D4 C4E4 C5E4 O5E4 -171.2(16) . . . . ?
O2D4 C2D4 C3D4 C4D4 -175.9(17) . . . . ?
O2D4 C2D4 C3D4 O3D4 62(2) . . . . ?
O3D4 C3D4 C4D4 O1C4 -65(2) . . . . ?
O3D4 C3D4 C4D4 C5D4 173.3(18) . . . . ?
O5D4 C1D4 C2D4 C3D4 57(2) . . . . ?
O5D4 C1D4 C2D4 O2D4 -178.3(17) . . . . ?
O5D4 C1D4 O1D4 C4E4 111.9(19) . . . . ?
O5D4 C5D4 C6D4 O6D4 65(2) . . . . ?
C1E4 C2E4 C3E4 C4E4 -54(3) . . . . ?
C1E4 C2E4 C3E4 O3E4 -174.6(19) . . . . ?
C1E4 O1E4 C4F4 C3F4 131.3(19) . . . . ?
C1E4 O1E4 C4F4 C5F4 -109(2) . . . . ?
C2E4 C1E4 O1E4 C4F4 -130.6(19) . . . . ?
C2E4 C1E4 O5E4 C5E4 -63(2) . . . . ?
C2E4 C3E4 C4E4 O1D4 172.8(18) . . . . ?
C2E4 C3E4 C4E4 C5E4 53(3) . . . . ?
C3E4 C4E4 C5E4 C6E4 -170.7(19) . . . . ?
C3E4 C4E4 C5E4 O5E4 -52(2) . . . . ?
C4E4 C5E4 C6E4 O6E4 -172.7(19) . . . . ?
C4E4 C5E4 O5E4 C1E4 57(2) . . . . ?
C6E4 C5E4 O5E4 C1E4 -178(2) . . . . ?
O1E4 C1E4 C2E4 C3E4 -62(2) . . . . ?
O1E4 C1E4 C2E4 O2E4 63(2) . . . . ?
O1E4 C1E4 O5E4 C5E4 56(2) . . . . ?
O1E4 C4F4 C5F4 C6F4 71(2) . . . . ?
O1E4 C4F4 C5F4 O5F4 -167.3(16) . . . . ?
O2E4 C2E4 C3E4 C4E4 -178(2) . . . . ?
O2E4 C2E4 C3E4 O3E4 62(3) . . . . ?
O3E4 C3E4 C4E4 O1D4 -66(2) . . . . ?
O3E4 C3E4 C4E4 C5E4 174.8(17) . . . . ?
O5E4 C1E4 C2E4 C3E4 58(3) . . . . ?
O5E4 C1E4 C2E4 O2E4 -177.0(17) . . . . ?
O5E4 C1E4 O1E4 C4F4 108(2) . . . . ?
O5E4 C5E4 C6E4 O6E4 67(2) . . . . ?
C1F4 C2F4 C3F4 C4F4 -53(2) . . . . ?
C1F4 C2F4 C3F4 O3F4 -177.4(16) . . . . ?
C2F4 C1F4 O1F4 C4A4 -129.9(19) . . . . ?
C2F4 C1F4 O5F4 C5F4 -62(2) . . . . ?
C2F4 C3F4 C4F4 O1E4 169.7(16) . . . . ?
C2F4 C3F4 C4F4 C5F4 54(2) . . . . ?
C3F4 C4F4 C5F4 C6F4 -175(2) . . . . ?
C3F4 C4F4 C5F4 O5F4 -53(2) . . . . ?
C4F4 C5F4 C6F4 O6F4 -175(3) . . . . ?
C4F4 C5F4 C6F4 O7F4 63(3) . . . . ?
C4F4 C5F4 O5F4 C1F4 59(2) . . . . ?
C6F4 C5F4 O5F4 C1F4 -175.8(16) . . . . ?
O1F4 C4A4 C5A4 C6A4 72(2) . . . . ?
O1F4 C4A4 C5A4 O5A4 -170.3(14) . . . . ?
O1F4 C1F4 C2F4 C3F4 -62(2) . . . . ?
O1F4 C1F4 C2F4 O2F4 61(2) . . . . ?
O1F4 C1F4 O5F4 C5F4 54(2) . . . . ?
O2F4 C2F4 C3F4 C4F4 -174.5(17) . . . . ?
O2F4 C2F4 C3F4 O3F4 61(2) . . . . ?
O3F4 C3F4 C4F4 O1E4 -64(2) . . . . ?
O3F4 C3F4 C4F4 C5F4 -179.6(17) . . . . ?
O5F4 C1F4 C2F4 C3F4 57(2) . . . . ?
O5F4 C1F4 C2F4 O2F4 179.4(18) . . . . ?
O5F4 C1F4 O1F4 C4A4 110(2) . . . . ?
O5F4 C5F4 C6F4 O6F4 63(3) . . . . ?
O5F4 C5F4 C6F4 O7F4 -59(3) . . . . ?
P1 O4 C1 C2 175(3) . . . . ?
O0AA P1 O4 C1 -159(3) . . . . ?
O2 P1 O4 C1 78(3) . . . . ?
O3 P1 O4 C1 -40(3) . . . . ?
O1B P1 O4 C1 -112(3) . . . . ?
O2B P1 O4 C1 139(3) . . . . ?
O3B P1 O4 C1 14(5) . . . . ?
O4 C1 C2 C3 174(3) . . . . ?
P2 O5 C12 C11 -169.2(18) . . . . ?
O6 P2 O5 C12 -72(2) . . . . ?
O6 P2 O5 K1 97.3(15) . . . . ?
O7 P2 O5 C12 51(2) . . . . ?
O7 P2 O5 K1 -139.1(15) . . . . ?
O8 P2 O5 C12 174.3(18) . . . . ?
O8 P2 O5 K1 -16.2(14) . . . . ?
C1 C2 C3 C4 177(4) . . . . ?
C2 C3 C4 C5 175(3) . . . . ?
C3 C4 C5 C6 178(3) . . . . ?
C4 C5 C6 C7 -178(3) . . . . ?
C5 C6 C7 C8 -180(3) . . . . ?
C6 C7 C8 C9 178(3) . . . . ?
C7 C8 C9 C10 176(3) . . . . ?
C8 C9 C10 C11 -178(2) . . . . ?
C9 C10 C11 C12 -74(4) . . . . ?
C10 C11 C12 O5 176(2) . . . . ?
P3 O12 C13 C14 83(15) . . . . ?
P3 O12B C13B C14B -146(8) . . . . ?
O9 P3 O12 C13 -170(6) . . . . ?
O10 P3 O12 C13 78(6) . . . . ?
O11 P3 O12 C13 -53(7) . . . . ?
O12 C13 C14 C15 134(9) . . . . ?
O9B P3 O12B C13B 136(12) . . . . ?
O10B P3 O12B C13B 7(13) . . . . ?
O11B P3 O12B C13B -101(12) . . . . ?
O12B C13B C14B C15B -167(9) . . . . ?
C13 C14 C15 C16 -129(11) . . . . ?
C14 C15 C16 C17 -138(13) . . . . ?
C15 C16 C17 C18 163(7) . . . . ?
C13B C14B C15B C16 166(10) . . . . ?
C14B C15B C16 C17 -166(8) . . . . ?
C15B C16 C17 C18 -164(8) . . . . ?
C16 C17 C18 C19 -177(7) . . . . ?
C16 C17 C18 C19B 104(22) . . . . ?
C17 C18 C19 C20 -176(7) . . . . ?
C17 C18 C19B C20 114(21) . . . . ?
C18 C19 C20 C21 179(7) . . . . ?
C18 C19B C20 C21 -140(20) . . . . ?
C19B C20 C21 C22B -93(28) . . . . ?
C20 C21 C22B O90W -179(9) . . . . ?
K1 O5 C12 C11 22(3) . . . . ?

_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(7)
2 0.06(7)

####################################################################### 
# 
# 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_jsc340c_f_0m
_database_code_depnum_ccdc_archive 'CCDC 2114962'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C36 H60 O30), (C10 H20 O8 P2),4 K, 30.8 (H2 O)  '
_chemical_formula_sum            'C82 H201.75 K4 O98.88 P2'
_chemical_formula_weight         2988.51
_chemical_absolute_configuration syn
_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'
K K 0.3868 1.0657 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.3244(10)
_cell_length_b                   23.3244(10)
_cell_length_c                   48.784(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26540(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    120
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.6614
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0644 before and 0.0461 after correction. The Ratio of minimum to maximum transmission is 0.8119. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             12726
_exptl_crystal_recrystallization_method 'recrystalisation from solvent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            181579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.725
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      120
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                22712
_reflns_number_total             24318
_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       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX 2'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_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     1822
_refine_ls_number_reflns         24318
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.042
_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)+(0.1659P)²+41.1737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2406
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(2)
 0.06(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O50W) \\sim Ueq, Uanis(O41W) \\sim Ueq, Uanis(O46W) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O40W) \\sim Ueq, Uanis(O205) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: O203(0.5) O201(0.25) O202(0.25) O205(0.5) O206(0.33333) K1(0.5)
 K3A(0.33333) K4(0.25) K5A(0.33333) O2W(0.5) O2WB(0.5) O3W(0.5) O3WB(0.5)
 O4W(0.5) O7W(0.75) O8W(0.5) O11W(0.5) K12W(0.5) O13W(0.5) K14W(0.5) O15W(0.75)
 O18W(0.5) O20W(0.5) O30W(0.5) O40W(0.5) O41W(0.5) O42W(0.5) O45W(0.5)
 O46W(0.5) O48W(0.25) O49W(0.5) O50W(0.25) K101(0.16667) K102(0.33333)
 O51W(0.5) K106(0.33333) O52W(0.5) K0AA(0.5) O53W(0.5)
5.a Ternary CH refined with riding coordinates:
 C1A1(H1A1), C2A1(H2A1), C3A1(H3A1), C4A1(H4A1), C5A1(H5A1), C1B1(H1B1),
 C2B1(H2B1), C3B1(H3B1), C4B1(H4B1), C5B1(H5B1), C1C1(H1C1), C2C1(H2C1),
 C3C1(H3C1), C4C1(H4C1), C5C1(H5C1), C1D1(H1D1), C2D1(H2D1), C3D1(H3D1),
 C4D1(H4D1), C5D1(H5D1), C1E1(H1E1), C2E1(H2E1), C3E1(H3E1), C4E1(H4E1),
 C5E1(H5E1), C1F1(H1F1), C2F1(H2F1), C3F1(H3F1), C4F1(H4F1), C5F1(H5F1),
 C1A2(H1A2), C3A2(H3A2), C4A2(H4A2), C5A2(H5A2), C1B2(H1B2), C2B2(H2B2),
 C3B2(H3B2), C4B2(H4B2), C5B2(H5B2), C1C2(H1C2), C3C2(H3C2), C4C2(H4C2),
 C5C2(H5C2), C1D2(H1D2), C2D2(H2D2), C3D2(H3D2), C4D2(H4D2), C5D2(H5D2),
 C1E2(H1E2), C2E2(H2E2), C3E2(H3E2), C4E2(H4E2), C5E2(H5E2), C1F2(H1F2),
 C2F2(H2F2), C3F2(H3F2), C4F2(H4F2), C5F2(H5F2)
5.b Secondary CH2 refined with riding coordinates:
 C6A1(H6AA,H6AB), C6B1(H6BA,H6BB), C6C1(H6CA,H6CB), C6D1(H6DA,H6DB), C6E1(H6EA,
 H6EB), C6F1(H6FA,H6FB), C6A2(H6AC,H6AD), C6B2(H6BC,H6BD), C6C2(H6CC,H6CD),
 C6D2(H6DC,H6DD), C6E2(H6EC,H6ED), C6F2(H6FC,H6FD), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B)
;
_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
O1A1 O 0.96487(17) 0.75856(18) 0.19935(9) 0.0240(8) Uani 1 1 d . . . . .
O2A1 O 1.0006(2) 0.8418(2) 0.23854(10) 0.0381(11) Uani 1 1 d . . . . .
O3A1 O 0.9123(2) 0.9229(2) 0.22235(10) 0.0357(11) Uani 1 1 d . . . . .
O5A1 O 0.99181(18) 0.82121(19) 0.16437(9) 0.0280(9) Uani 1 1 d . . . . .
O6A1 O 0.9419(2) 0.8011(2) 0.11120(10) 0.0352(10) Uani 1 1 d . . . . .
C1A1 C 1.0009(3) 0.8048(3) 0.19200(13) 0.0284(13) Uani 1 1 d . . . . .
H1A1 H 1.041842 0.793336 0.194557 0.034 Uiso 1 1 calc R . . . .
C2A1 C 0.9869(3) 0.8544(3) 0.21097(13) 0.0301(13) Uani 1 1 d . . . . .
H2A1 H 1.011443 0.887506 0.205279 0.036 Uiso 1 1 calc R . . . .
C3A1 C 0.9249(3) 0.8724(3) 0.20682(13) 0.0266(13) Uani 1 1 d . . . . .
H3A1 H 0.899249 0.840653 0.213119 0.032 Uiso 1 1 calc R . . . .
C4A1 C 0.9132(2) 0.8842(3) 0.17689(13) 0.0244(12) Uani 1 1 d . . . . .
H4A1 H 0.933090 0.920271 0.171160 0.029 Uiso 1 1 calc R . . . .
C5A1 C 0.9325(3) 0.8341(3) 0.15852(13) 0.0259(12) Uani 1 1 d . . . . .
H5A1 H 0.908380 0.799651 0.162567 0.031 Uiso 1 1 calc R . . . .
C6A1 C 0.9280(3) 0.8483(3) 0.12869(13) 0.0318(14) Uani 1 1 d . . . . .
H6AA H 0.888443 0.861141 0.124659 0.038 Uiso 1 1 calc R . . . .
H6AB H 0.954185 0.880630 0.124555 0.038 Uiso 1 1 calc R . . . .
O1B1 O 0.89749(17) 0.58991(17) 0.21048(8) 0.0222(8) Uani 1 1 d . . . . .
O2B1 O 0.9626(2) 0.5942(2) 0.25783(9) 0.0316(10) Uani 1 1 d . . . . .
O3B1 O 0.99524(19) 0.7145(2) 0.25058(9) 0.0296(9) Uani 1 1 d . . . . .
O5B1 O 0.97852(17) 0.60539(18) 0.18336(9) 0.0247(9) Uani 1 1 d . . . . .
O6B1 O 0.9613(2) 0.64430(19) 0.12941(9) 0.0292(9) Uani 1 1 d . . . . .
C1B1 C 0.9576(3) 0.5838(3) 0.20855(12) 0.0248(12) Uani 1 1 d . . . . .
H1B1 H 0.967955 0.542352 0.210193 0.030 Uiso 1 1 calc R . . . .
C2B1 C 0.9835(3) 0.6169(3) 0.23273(12) 0.0246(12) Uani 1 1 d . . . . .
H2B1 H 1.026057 0.612073 0.232289 0.030 Uiso 1 1 calc R . . . .
C3B1 C 0.9696(2) 0.6805(3) 0.22942(12) 0.0245(12) Uani 1 1 d . . . . .
H3B1 H 0.927090 0.685034 0.230827 0.029 Uiso 1 1 calc R . . . .
C4B1 C 0.9878(2) 0.7019(3) 0.20156(12) 0.0240(12) Uani 1 1 d . . . . .
H4B1 H 1.030607 0.703041 0.200315 0.029 Uiso 1 1 calc R . . . .
C5B1 C 0.9632(2) 0.6644(3) 0.17857(12) 0.0240(12) Uani 1 1 d . . . . .
H5B1 H 0.920512 0.668245 0.178216 0.029 Uiso 1 1 calc R . . . .
C6B1 C 0.9873(3) 0.6785(3) 0.15048(13) 0.0278(13) Uani 1 1 d . . . . .
H6BA H 0.980705 0.719588 0.146463 0.033 Uiso 1 1 calc R . . . .
H6BB H 1.029235 0.671768 0.150507 0.033 Uiso 1 1 calc R . . . .
O1C1 O 0.72149(18) 0.56173(17) 0.19789(9) 0.0246(8) Uani 1 1 d . . . . .
O2C1 O 0.7302(2) 0.50414(19) 0.24879(9) 0.0308(9) Uani 1 1 d . . . . .
O3C1 O 0.85074(19) 0.5370(2) 0.25616(9) 0.0305(10) Uani 1 1 d . . . . .
O5C1 O 0.78807(18) 0.49705(18) 0.17926(9) 0.0260(9) Uani 1 1 d . . . . .
O6C1 O 0.9046(2) 0.4775(2) 0.16085(11) 0.0455(13) Uani 1 1 d . . . . .
C1C1 C 0.7458(3) 0.5060(3) 0.19952(12) 0.0257(12) Uani 1 1 d . . . . .
H1C1 H 0.714732 0.476802 0.197286 0.031 Uiso 1 1 calc R . . . .
C2C1 C 0.7721(3) 0.5000(3) 0.22789(12) 0.0253(12) Uani 1 1 d . . . . .
H2C1 H 0.790189 0.461262 0.229143 0.030 Uiso 1 1 calc R . . . .
C3C1 C 0.8190(3) 0.5446(3) 0.23142(12) 0.0243(12) Uani 1 1 d . . . . .
H3C1 H 0.801313 0.583697 0.231452 0.029 Uiso 1 1 calc R . . . .
C4C1 C 0.8615(3) 0.5405(2) 0.20785(12) 0.0238(12) Uani 1 1 d . . . . .
H4C1 H 0.885094 0.505003 0.209922 0.029 Uiso 1 1 calc R . . . .
C5C1 C 0.8327(3) 0.5406(3) 0.17982(12) 0.0245(12) Uani 1 1 d . . . . .
H5C1 H 0.814485 0.578905 0.176868 0.029 Uiso 1 1 calc R . . . .
C6C1 C 0.8722(3) 0.5286(3) 0.15628(13) 0.0310(14) Uani 1 1 d . . . . .
H6CA H 0.849464 0.524382 0.139257 0.037 Uiso 1 1 calc R . . . .
H6CB H 0.898678 0.561351 0.153825 0.037 Uiso 1 1 calc R . . . .
O1D1 O 0.60862(18) 0.69815(19) 0.17123(9) 0.0286(9) Uani 1 1 d . . . . .
O2D1 O 0.5399(2) 0.6524(2) 0.21251(9) 0.0335(10) Uani 1 1 d . . . . .
O3D1 O 0.6262(2) 0.5702(2) 0.23118(9) 0.0322(10) Uani 1 1 d . . . . .
O5D1 O 0.61085(19) 0.60932(19) 0.14897(9) 0.0277(9) Uani 1 1 d . . . . .
O6D1 O 0.6943(2) 0.5894(2) 0.11051(9) 0.0329(10) Uani 1 1 d . . . . .
C1D1 C 0.5797(3) 0.6461(3) 0.16670(14) 0.0299(13) Uani 1 1 d . . . . .
H1D1 H 0.541088 0.654040 0.158648 0.036 Uiso 1 1 calc R . . . .
C2D1 C 0.5726(3) 0.6173(3) 0.19469(13) 0.0280(13) Uani 1 1 d . . . . .
H2D1 H 0.551158 0.580636 0.191892 0.034 Uiso 1 1 calc R . . . .
C3D1 C 0.6305(3) 0.6027(3) 0.20657(12) 0.0264(12) Uani 1 1 d . . . . .
H3D1 H 0.651254 0.639256 0.210677 0.032 Uiso 1 1 calc R . . . .
C4D1 C 0.6661(3) 0.5680(3) 0.18608(13) 0.0267(12) Uani 1 1 d . . . . .
H4D1 H 0.648357 0.529250 0.183652 0.032 Uiso 1 1 calc R . . . .
C5D1 C 0.6691(3) 0.5983(3) 0.15825(13) 0.0265(12) Uani 1 1 d . . . . .
H5D1 H 0.690367 0.635339 0.160170 0.032 Uiso 1 1 calc R . . . .
C6D1 C 0.6968(3) 0.5622(3) 0.13640(13) 0.0305(13) Uani 1 1 d . . . . .
H6DA H 0.737287 0.554946 0.141337 0.037 Uiso 1 1 calc R . . . .
H6DB H 0.676923 0.524689 0.135346 0.037 Uiso 1 1 calc R . . . .
O1E1 O 0.67262(19) 0.8649(2) 0.16028(9) 0.0308(10) Uani 1 1 d . . . . .
O2E1 O 0.5747(2) 0.8970(2) 0.18856(10) 0.0366(11) Uani 1 1 d . . . . .
O3E1 O 0.5405(2) 0.77786(19) 0.19896(9) 0.0313(10) Uani 1 1 d . . . . .
O5E1 O 0.61689(19) 0.8237(2) 0.12585(9) 0.0314(10) Uani 1 1 d . . . . .
O6E1 O 0.6631(2) 0.7472(2) 0.08840(10) 0.0393(11) Uani 1 1 d . . . . .
C1E1 C 0.6193(3) 0.8653(3) 0.14641(13) 0.0306(14) Uani 1 1 d . . . . .
H1E1 H 0.612538 0.904081 0.138254 0.037 Uiso 1 1 calc R . . . .
C2E1 C 0.5742(3) 0.8531(3) 0.16811(13) 0.0290(13) Uani 1 1 d . . . . .
H2E1 H 0.535662 0.852988 0.159097 0.035 Uiso 1 1 calc R . . . .
C3E1 C 0.5846(3) 0.7947(3) 0.18029(13) 0.0276(13) Uani 1 1 d . . . . .
H3E1 H 0.621902 0.795612 0.190407 0.033 Uiso 1 1 calc R . . . .
C4E1 C 0.5885(3) 0.7489(3) 0.15765(13) 0.0289(13) Uani 1 1 d . . . . .
H4E1 H 0.549698 0.741830 0.149589 0.035 Uiso 1 1 calc R . . . .
C5E1 C 0.6305(3) 0.7671(3) 0.13517(12) 0.0286(13) Uani 1 1 d . . . . .
H5E1 H 0.670420 0.766509 0.142600 0.034 Uiso 1 1 calc R . . . .
C6E1 C 0.6270(3) 0.7285(3) 0.11015(13) 0.0333(14) Uani 1 1 d . . . . .
H6EA H 0.638100 0.689019 0.115456 0.040 Uiso 1 1 calc R . . . .
H6EB H 0.586866 0.727280 0.103580 0.040 Uiso 1 1 calc R . . . .
O1F1 O 0.85229(18) 0.89178(17) 0.17506(10) 0.0268(9) Uani 1 1 d . . . . .
O2F1 O 0.8086(2) 0.9830(2) 0.20561(10) 0.0376(11) Uani 1 1 d . . . . .
O3F1 O 0.68826(19) 0.9544(2) 0.19719(9) 0.0317(10) Uani 1 1 d . . . . .
O5F1 O 0.8084(2) 0.92713(19) 0.13559(9) 0.0317(10) Uani 1 1 d . . . . .
O6F1 O 0.7905(2) 0.8468(2) 0.09253(11) 0.0424(12) Uani 1 1 d . . . . .
C1F1 C 0.8313(3) 0.9410(3) 0.16151(14) 0.0305(13) Uani 1 1 d . . . . .
H1F1 H 0.863397 0.968866 0.159038 0.037 Uiso 1 1 calc R . . . .
C2F1 C 0.7856(3) 0.9680(3) 0.17948(14) 0.0306(13) Uani 1 1 d . . . . .
H2F1 H 0.771942 1.003856 0.170326 0.037 Uiso 1 1 calc R . . . .
C3F1 C 0.7349(3) 0.9280(3) 0.18281(14) 0.0308(13) Uani 1 1 d . . . . .
H3F1 H 0.747600 0.893548 0.193379 0.037 Uiso 1 1 calc R . . . .
C4F1 C 0.7138(3) 0.9083(3) 0.15457(14) 0.0290(13) Uani 1 1 d . . . . .
H4F1 H 0.694965 0.941002 0.144837 0.035 Uiso 1 1 calc R . . . .
C5F1 C 0.7632(3) 0.8848(3) 0.13713(13) 0.0295(13) Uani 1 1 d . . . . .
H5F1 H 0.778327 0.848748 0.145512 0.035 Uiso 1 1 calc R . . . .
C6F1 C 0.7454(3) 0.8737(3) 0.10776(14) 0.0358(15) Uani 1 1 d . . . . .
H6FA H 0.711109 0.848727 0.107568 0.043 Uiso 1 1 calc R . . . .
H6FB H 0.735123 0.910446 0.098893 0.043 Uiso 1 1 calc R . . . .
O1A2 O 0.74846(18) 0.96949(18) 0.30068(9) 0.0272(9) Uani 1 1 d . . . . .
O2A2 O 0.8281(2) 1.0039(3) 0.26074(11) 0.0467(13) Uani 1 1 d . . . . .
O3A2 O 0.9151(2) 0.9216(2) 0.27761(10) 0.0407(12) Uani 1 1 d . . . . .
O5A2 O 0.81139(19) 0.99873(18) 0.33511(9) 0.0277(9) Uani 1 1 d . . . . .
O6A2 O 0.7936(2) 0.9507(2) 0.38853(10) 0.0375(11) Uani 1 1 d . . . . .
C1A2 C 0.7936(3) 1.0067(3) 0.30756(14) 0.0292(13) Uani 1 1 d . . . . .
H1A2 H 0.781047 1.047295 0.304872 0.035 Uiso 1 1 calc R . . . .
C2A2 C 0.8437(3) 0.9937(3) 0.28861(15) 0.0319(14) Uani 1 1 d . . . . .
C3A2 C 0.8641(3) 0.9328(3) 0.29301(13) 0.0296(13) Uani 1 1 d . . . . .
H3A2 H 0.833338 0.905516 0.287238 0.036 Uiso 1 1 calc R . . . .
C4A2 C 0.8781(3) 0.9233(3) 0.32319(13) 0.0256(12) Uani 1 1 d . . . . .
H4A2 H 0.912783 0.945805 0.328521 0.031 Uiso 1 1 calc R . . . .
C5A2 C 0.8263(3) 0.9404(3) 0.34135(13) 0.0253(12) Uani 1 1 d . . . . .
H5A2 H 0.793071 0.914635 0.337354 0.030 Uiso 1 1 calc R . . . .
C6A2 C 0.8410(3) 0.9375(3) 0.37151(14) 0.0340(14) Uani 1 1 d . . . . .
H6AC H 0.854828 0.898493 0.375945 0.041 Uiso 1 1 calc R . . . .
H6AD H 0.872448 0.964781 0.375417 0.041 Uiso 1 1 calc R . . . .
O1B2 O 0.58133(17) 0.89929(18) 0.29101(10) 0.0281(9) Uani 1 1 d . . . . .
O2B2 O 0.5814(2) 0.9653(2) 0.24362(11) 0.0396(11) Uani 1 1 d . . . . .
O3B2 O 0.7009(2) 1.0002(2) 0.24989(10) 0.0354(10) Uani 1 1 d . . . . .
O5B2 O 0.59538(19) 0.98054(19) 0.31778(10) 0.0325(10) Uani 1 1 d . . . . .
O6B2 O 0.6399(2) 0.9628(2) 0.37190(10) 0.0352(10) Uani 1 1 d . . . . .
C1B2 C 0.5734(3) 0.9592(3) 0.29306(15) 0.0325(14) Uani 1 1 d . . . . .
H1B2 H 0.531550 0.968267 0.291851 0.039 Uiso 1 1 calc R . . . .
C2B2 C 0.6048(3) 0.9862(3) 0.26844(15) 0.0343(15) Uani 1 1 d . . . . .
H2B2 H 0.599458 1.028678 0.269103 0.041 Uiso 1 1 calc R . . . .
C3B2 C 0.6688(3) 0.9730(3) 0.27107(13) 0.0285(13) Uani 1 1 d . . . . .
H3B2 H 0.674199 0.930568 0.269411 0.034 Uiso 1 1 calc R . . . .
C4B2 C 0.6912(3) 0.9919(3) 0.29900(14) 0.0285(13) Uani 1 1 d . . . . .
H4B2 H 0.691869 1.034700 0.300165 0.034 Uiso 1 1 calc R . . . .
C5B2 C 0.6545(3) 0.9668(3) 0.32237(14) 0.0280(13) Uani 1 1 d . . . . .
H5B2 H 0.659249 0.924197 0.322791 0.034 Uiso 1 1 calc R . . . .
C6B2 C 0.6693(3) 0.9914(3) 0.35040(14) 0.0323(14) Uani 1 1 d . . . . .
H6BC H 0.711113 0.988178 0.353449 0.039 Uiso 1 1 calc R . . . .
H6BD H 0.659149 1.032652 0.350766 0.039 Uiso 1 1 calc R . . . .
O1C2 O 0.56124(17) 0.72469(18) 0.30766(9) 0.0257(9) Uani 1 1 d . . . . .
O2C2 O 0.5068(2) 0.7249(2) 0.25647(10) 0.0351(10) Uani 1 1 d . . . . .
O3C2 O 0.5312(2) 0.8450(2) 0.24589(10) 0.0342(10) Uani 1 1 d . . . . .
O5C2 O 0.49316(17) 0.78899(18) 0.32433(9) 0.0263(9) Uani 1 1 d . . . . .
O6C2 O 0.4600(2) 0.9028(2) 0.33821(13) 0.0491(14) Uani 1 1 d . . . . .
C1C2 C 0.5043(2) 0.7453(3) 0.30515(13) 0.0264(12) Uani 1 1 d . . . . .
H1C2 H 0.476813 0.712944 0.308042 0.032 Uiso 1 1 calc R . . . .
C2C2 C 0.4976(3) 0.7688(3) 0.27585(13) 0.0287(13) Uani 1 1 d . . . . .
C3C2 C 0.5396(3) 0.8174(3) 0.27160(13) 0.0258(12) Uani 1 1 d . . . . .
H3C2 H 0.579444 0.801520 0.272180 0.031 Uiso 1 1 calc R . . . .
C4C2 C 0.5334(2) 0.8622(3) 0.29447(13) 0.0256(12) Uani 1 1 d . . . . .
H4C2 H 0.497248 0.884493 0.291526 0.031 Uiso 1 1 calc R . . . .
C5C2 C 0.5326(2) 0.8363(3) 0.32298(13) 0.0273(13) Uani 1 1 d . . . . .
H5C2 H 0.571979 0.821911 0.327361 0.033 Uiso 1 1 calc R . . . .
C6C2 C 0.5144(3) 0.8778(3) 0.34514(14) 0.0334(14) Uani 1 1 d . . . . .
H6CC H 0.511401 0.857425 0.362877 0.040 Uiso 1 1 calc R . . . .
H6CD H 0.543550 0.908433 0.347075 0.040 Uiso 1 1 calc R . . . .
O1D2 O 0.70311(17) 0.61931(17) 0.33348(8) 0.0235(8) Uani 1 1 d . . . . .
O2D2 O 0.66341(19) 0.55204(19) 0.29074(9) 0.0290(9) Uani 1 1 d . . . . .
O3D2 O 0.5758(2) 0.6295(2) 0.27306(10) 0.0328(10) Uani 1 1 d . . . . .
O5D2 O 0.61485(18) 0.61522(18) 0.35549(9) 0.0269(9) Uani 1 1 d . . . . .
O6D2 O 0.5906(2) 0.6977(2) 0.39451(10) 0.0368(11) Uani 1 1 d . . . . .
C1D2 C 0.6532(3) 0.5870(3) 0.33749(12) 0.0241(12) Uani 1 1 d . . . . .
H1D2 H 0.663510 0.548604 0.345189 0.029 Uiso 1 1 calc R . . . .
C2D2 C 0.6246(3) 0.5793(3) 0.30963(13) 0.0257(12) Uani 1 1 d . . . . .
H2D2 H 0.589811 0.554707 0.311862 0.031 Uiso 1 1 calc R . . . .
C3D2 C 0.6068(3) 0.6364(3) 0.29799(12) 0.0258(12) Uani 1 1 d . . . . .
H3D2 H 0.642045 0.659508 0.294207 0.031 Uiso 1 1 calc R . . . .
C4D2 C 0.5699(3) 0.6686(2) 0.31890(13) 0.0255(12) Uani 1 1 d . . . . .
H4D2 H 0.532166 0.648732 0.321148 0.031 Uiso 1 1 calc R . . . .
C5D2 C 0.6003(3) 0.6725(3) 0.34643(13) 0.0262(12) Uani 1 1 d . . . . .
H5D2 H 0.635977 0.695814 0.344468 0.031 Uiso 1 1 calc R . . . .
C6D2 C 0.5626(3) 0.6980(3) 0.36857(14) 0.0336(14) Uani 1 1 d . . . . .
H6DC H 0.552682 0.737965 0.363574 0.040 Uiso 1 1 calc R . . A .
H6DD H 0.526570 0.675830 0.369851 0.040 Uiso 1 1 calc R . . A .
O1E2 O 0.87036(18) 0.68496(18) 0.34172(8) 0.0241(8) Uani 1 1 d . . . . .
O2E2 O 0.90050(18) 0.58860(19) 0.31131(9) 0.0273(9) Uani 1 1 d . . . . .
O3E2 O 0.78335(18) 0.55425(18) 0.30272(8) 0.0247(8) Uani 1 1 d . . . . .
O5E2 O 0.83273(18) 0.62732(18) 0.37633(8) 0.0254(9) Uani 1 1 d . . . . .
O6E2 O 0.7573(2) 0.6720(2) 0.41487(9) 0.0358(11) Uani 1 1 d . . . . .
C1E2 C 0.8728(3) 0.6308(3) 0.35459(12) 0.0248(12) Uani 1 1 d . . . . .
H1E2 H 0.912301 0.624082 0.361822 0.030 Uiso 1 1 calc R . . . .
C2E2 C 0.8591(3) 0.5865(3) 0.33253(12) 0.0240(12) Uani 1 1 d . . . . .
H2E2 H 0.859858 0.547510 0.341010 0.029 Uiso 1 1 calc R . . . .
C3E2 C 0.7994(2) 0.5983(3) 0.32206(11) 0.0223(11) Uani 1 1 d . . . . .
H3E2 H 0.799161 0.636199 0.312510 0.027 Uiso 1 1 calc R . . . .
C4E2 C 0.7558(2) 0.5997(2) 0.34535(12) 0.0216(11) Uani 1 1 d . . . . .
H4E2 H 0.750622 0.560376 0.353143 0.026 Uiso 1 1 calc R . . . .
C5E2 C 0.7748(3) 0.6410(3) 0.36773(12) 0.0238(12) Uani 1 1 d . . . . .
H5E2 H 0.773264 0.681276 0.360733 0.029 Uiso 1 1 calc R . . . .
C6E2 C 0.7373(3) 0.6353(3) 0.39319(12) 0.0303(13) Uani 1 1 d . . . . .
H6EC H 0.697295 0.645514 0.388510 0.036 Uiso 1 1 calc R . . . .
H6ED H 0.737719 0.595003 0.399538 0.036 Uiso 1 1 calc R . . . .
O1F2 O 0.88904(17) 0.86291(18) 0.32588(9) 0.0254(9) Uani 1 1 d . . . . .
O2F2 O 0.9818(2) 0.8238(2) 0.29423(10) 0.0366(11) Uani 1 1 d . . . . .
O3F2 O 0.95825(19) 0.70222(19) 0.30424(9) 0.0288(9) Uani 1 1 d . . . . .
O5F2 O 0.92902(18) 0.82274(19) 0.36500(9) 0.0287(9) Uani 1 1 d . . . . .
O6F2 O 0.8559(2) 0.8029(2) 0.40992(10) 0.0350(10) Uani 1 1 d . . . . .
C1F2 C 0.9406(3) 0.8455(3) 0.33887(14) 0.0285(13) Uani 1 1 d . . . . .
H1F2 H 0.966581 0.879355 0.340811 0.034 Uiso 1 1 calc R . . . .
C2F2 C 0.9693(3) 0.8010(3) 0.32076(14) 0.0301(14) Uani 1 1 d . . . . .
H2F2 H 1.006233 0.789273 0.329572 0.036 Uiso 1 1 calc R . . H .
C3F2 C 0.9311(3) 0.7483(3) 0.31834(13) 0.0264(12) Uani 1 1 d . . . . .
H3F2 H 0.895674 0.759237 0.308072 0.032 Uiso 1 1 calc R . . . .
C4F2 C 0.9138(2) 0.7268(3) 0.34646(13) 0.0255(12) Uani 1 1 d . . . . .
H4F2 H 0.947470 0.708491 0.355690 0.031 Uiso 1 1 calc R . . . .
C5F2 C 0.8896(3) 0.7749(3) 0.36463(13) 0.0263(12) Uani 1 1 d . . . . .
H5F2 H 0.852050 0.787936 0.356897 0.032 Uiso 1 1 calc R . . . .
C6F2 C 0.8810(3) 0.7572(3) 0.39409(13) 0.0311(14) Uani 1 1 d . . . . .
H6FC H 0.855655 0.723188 0.394813 0.037 Uiso 1 1 calc R . . . .
H6FD H 0.918392 0.746494 0.402184 0.037 Uiso 1 1 calc R . . . .
O203 O 0.5867(18) 0.6468(18) 0.4490(9) 0.196(15) Uiso 0.5 1 d . . . B 2
O201 O 0.8132(18) 0.2829(17) 0.2894(8) 0.094(10) Uiso 0.25 1 d . . . C 2
O202 O 0.8962(16) 0.2220(17) 0.2935(7) 0.086(9) Uiso 0.25 1 d . . . D 2
O205 O 0.9827(12) 1.0256(16) 0.2870(13) 0.26(3) Uani 0.5 1 d . U . E 2
O206 O 0.9070(12) 1.0604(13) 0.2305(6) 0.091(8) Uani 0.3333 1 d . . . F 1
P1 P 0.80953(7) 0.69112(8) 0.11207(4) 0.0327(4) Uani 1 1 d . . . . .
P2 P 0.69439(8) 0.81380(8) 0.39222(4) 0.0382(4) Uani 1 1 d . . . . .
O1 O 0.7930(2) 0.6766(2) 0.14357(11) 0.0391(11) Uani 1 1 d . . . . .
O2 O 0.8727(2) 0.7064(2) 0.11105(10) 0.0355(10) Uani 1 1 d . . . . .
O3 O 0.7951(2) 0.6359(2) 0.09734(11) 0.0425(12) Uani 1 1 d . . . . .
O4 O 0.7715(2) 0.7403(3) 0.10295(14) 0.0524(15) Uani 1 1 d . . . . .
O5 O 0.6795(2) 0.7941(2) 0.36141(12) 0.0435(13) Uani 1 1 d . . . . .
O6 O 0.7468(3) 0.7815(2) 0.40174(17) 0.066(2) Uani 1 1 d . . . . .
O7 O 0.6412(2) 0.7956(2) 0.40797(11) 0.0431(12) Uani 1 1 d . . . . .
O8 O 0.7044(2) 0.8780(2) 0.39198(11) 0.0395(11) Uani 1 1 d . . . . .
C1 C 0.7985(3) 0.7213(3) 0.16302(15) 0.0349(15) Uani 1 1 d . . . . .
H1A H 0.768907 0.750817 0.159443 0.042 Uiso 1 1 calc R . . . .
H1B H 0.836561 0.739529 0.161029 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7917(3) 0.6989(3) 0.19222(16) 0.0360(15) Uani 1 1 d . . . . .
H2A H 0.751711 0.686045 0.195041 0.043 Uiso 1 1 calc R . . . .
H2B H 0.817189 0.665384 0.194868 0.043 Uiso 1 1 calc R . . . .
C3 C 0.8063(3) 0.7442(3) 0.21307(17) 0.0405(17) Uani 1 1 d . . . . .
H3A H 0.778789 0.776294 0.211165 0.049 Uiso 1 1 calc R . . . .
H3B H 0.845030 0.759297 0.209051 0.049 Uiso 1 1 calc R . . . .
C4 C 0.8049(3) 0.7229(4) 0.24258(17) 0.0430(17) Uani 1 1 d . . . . .
H4A H 0.831373 0.689847 0.244123 0.052 Uiso 1 1 calc R . . . .
H4B H 0.820017 0.753683 0.254536 0.052 Uiso 1 1 calc R . . . .
C5 C 0.7470(3) 0.7048(3) 0.25350(16) 0.0352(15) Uani 1 1 d . . . . .
H5A H 0.751230 0.695094 0.273157 0.042 Uiso 1 1 calc R . . . .
H5B H 0.734999 0.669511 0.243805 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6991(3) 0.7499(3) 0.25057(18) 0.0398(16) Uani 1 1 d . . . . .
H6A H 0.688610 0.753081 0.230961 0.048 Uiso 1 1 calc R . . . .
H6B H 0.664785 0.736159 0.260570 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7143(3) 0.8092(3) 0.26112(17) 0.0440(18) Uani 1 1 d . . . . .
H7A H 0.743108 0.825922 0.248537 0.053 Uiso 1 1 calc R . . . .
H7B H 0.679537 0.833395 0.259976 0.053 Uiso 1 1 calc R . . . .
C8 C 0.7376(3) 0.8135(3) 0.29002(17) 0.0407(17) Uani 1 1 d . . . . .
H8A H 0.748645 0.853854 0.293522 0.049 Uiso 1 1 calc R . . . .
H8B H 0.772749 0.789933 0.291288 0.049 Uiso 1 1 calc R . . . .
C9 C 0.6961(3) 0.7944(3) 0.31247(17) 0.0419(17) Uani 1 1 d . . . . .
H9A H 0.659354 0.815327 0.310398 0.050 Uiso 1 1 calc R . . . .
H9B H 0.688113 0.752972 0.310435 0.050 Uiso 1 1 calc R . . . .
C10 C 0.7200(3) 0.8056(4) 0.34040(17) 0.0425(17) Uani 1 1 d . . . . .
H10A H 0.754284 0.781228 0.343218 0.051 Uiso 1 1 calc R . . . .
H10B H 0.732247 0.846139 0.341629 0.051 Uiso 1 1 calc R . . . .
K1 K 0.96001(14) 0.49929(12) 0.28863(6) 0.0350(6) Uani 0.5 1 d . . . G 1
K2 K 0.72224(15) 0.38960(11) 0.26745(5) 0.0808(8) Uani 1 1 d . . . . .
K3A K 1.0850(3) 0.8803(4) 0.27349(16) 0.077(2) Uani 0.3333 1 d . . . H 1
K4 K 1.2472(5) 0.7528(5) 0.250000 0.149(5) Uiso 0.5 2 d S T P H 1
K5A K 0.8577(5) 1.0862(4) 0.2233(2) 0.093(3) Uani 0.3333 1 d . . . I 2
O1W O 0.8002(3) 0.4327(2) 0.30730(13) 0.0596(17) Uani 1 1 d . . . . .
O2W O 0.8702(13) 0.2573(13) 0.2867(6) 0.137(9) Uiso 0.5 1 d . . . J 1
O2WB O 0.7515(11) 0.2834(8) 0.2865(3) 0.105(8) Uani 0.5 1 d . . . K 1
O3W O 0.6802(13) 0.3749(12) 0.2189(3) 0.151(13) Uani 0.5 1 d . . . K 1
O3WB O 0.737(3) 0.347(2) 0.2147(5) 0.30(4) Uani 0.5 1 d . . . K 2
O4W O 0.6055(9) 0.4549(6) 0.2336(3) 0.107(8) Uani 0.5 1 d . . . . .
O5W O 0.6622(3) 0.4441(3) 0.30794(15) 0.0624(17) Uani 1 1 d . . . . .
O6W O 0.6058(3) 0.4335(3) 0.17162(17) 0.078(3) Uani 1 1 d . . . . .
O7W O 0.5414(5) 0.5049(4) 0.1369(2) 0.085(3) Uani 0.75 1 d . . . L 1
O8W O 0.4897(8) 0.4964(6) 0.0889(4) 0.090(6) Uani 0.5 1 d . . . M 1
O9W O 0.5882(4) 0.5899(3) 0.0849(2) 0.094(3) Uani 1 1 d . . . . .
O10W O 0.7510(6) 0.6441(7) 0.0472(2) 0.153(6) Uani 1 1 d . . . . .
O11W O 0.4349(7) 0.6584(10) 0.1929(3) 0.099(7) Uani 0.5 1 d . . . . .
K12W K 0.4277(3) 0.6434(3) 0.23707(16) 0.111(2) Uiso 0.5 1 d . . . N 1
O13W O 0.3795(10) 0.7331(9) 0.2317(3) 0.102(7) Uani 0.5 1 d . . . N 1
K14W K 0.5966(4) 0.5950(5) 0.4192(2) 0.149(4) Uani 0.5 1 d . . . O 1
O15W O 0.3472(4) 0.7602(5) 0.2876(2) 0.079(3) Uani 0.75 1 d . . . P 1
O16W O 0.3568(3) 0.8693(3) 0.31166(12) 0.0544(15) Uani 1 1 d . . . . .
O17W O 0.6271(3) 1.1279(2) 0.31395(12) 0.0496(14) Uani 1 1 d . . . . .
O18W O 0.6451(7) 1.1811(11) 0.2675(4) 0.111(8) Uani 0.5 1 d . . . Q 1
O19W O 0.5928(6) 1.1077(5) 0.2217(2) 0.115(4) Uani 1 1 d . . . . .
O20W O 0.6942(12) 1.1206(8) 0.2521(4) 0.120(9) Uani 0.5 1 d . . . R 2
O21W O 0.7886(7) 1.1532(6) 0.2833(2) 0.142(6) Uani 1 1 d . . . . .
O25W O 1.1476(5) 0.7847(6) 0.2167(2) 0.110(4) Uani 1 1 d . . . . .
O26W O 1.1078(4) 0.6904(4) 0.2535(2) 0.090(3) Uani 1 1 d . . . . .
O27W O 1.0424(3) 0.6362(3) 0.33299(14) 0.0662(18) Uani 1 1 d . . . . .
O30W O 0.8947(6) 0.8655(6) 0.0659(3) 0.065(4) Uani 0.5 1 d . . . S 1
O31W O 0.4982(2) 0.9683(2) 0.11642(11) 0.0444(12) Uani 1 1 d . . . . .
O32W O 0.5319(2) 1.0442(2) 0.15568(11) 0.0443(12) Uani 1 1 d . . . . .
O33W O 0.4225(5) 0.8802(7) 0.2284(2) 0.143(6) Uani 1 1 d . . . T 2
O34W O 0.6402(3) 1.0533(3) 0.17633(16) 0.0682(19) Uani 1 1 d . . . . .
O35W O 0.4224(3) 0.7964(4) 0.19011(14) 0.078(2) Uani 1 1 d . . . . .
O40W O 1.0082(8) 0.9809(9) 0.2799(8) 0.163(15) Uani 0.5 1 d . U . H 1
O41W O 0.9512(6) 0.9698(5) 0.0743(3) 0.056(3) Uani 0.5 1 d . U . U 1
O42W O 1.0642(5) 0.5328(5) 0.3069(2) 0.056(3) Uiso 0.5 1 d . . . G 1
O45W O 0.8783(9) 0.9311(10) 0.0781(6) 0.142(11) Uani 0.5 1 d . . . V 2
O46W O 0.9656(14) 0.9988(9) 0.0234(4) 0.146(11) Uani 0.5 1 d . U . W 1
O48W O 1.267(2) 0.747(2) 0.2106(10) 0.117(14) Uiso 0.25 1 d . . . X 2
O49W O 0.3307(12) 0.724(2) 0.2051(5) 0.26(3) Uani 0.5 1 d . . . Y 2
O50W O 0.9422(11) 1.0068(12) 0.1163(7) 0.067(8) Uani 0.25 1 d . U . Z 2
K101 K 1.1200(6) 0.8800(6) 0.250000 0.135(7) Uani 0.3333 2 d S T P H 2
K102 K 0.8693(8) 1.1191(6) 0.2412(2) 0.159(7) Uani 0.3333 1 d . . . I 3
O51W O 0.3974(8) 0.6880(8) 0.2487(4) 0.092(5) Uiso 0.5 1 d . . . A 2
K106 K 1.0901(10) 0.8585(10) 0.2912(5) 0.177(7) Uiso 0.3333 1 d . U . H .
O52W O 0.4470(10) 0.4520(11) 0.1009(7) 0.158(11) Uani 0.5 1 d . . . B 2
K0AA K 1.00967(17) 0.53699(19) 0.30456(8) 0.0586(9) Uani 0.5 1 d . . . G 2
O53W O 0.9373(6) 0.4531(6) 0.2792(3) 0.069(4) Uiso 0.5 1 d . . . G 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
O1A1 C1A1 1.413(7) . ?
O1A1 C4B1 1.430(7) . ?
O2A1 C2A1 1.414(8) . ?
O2A1 K3A 2.755(8) . ?
O2A1 K3A 3.315(10) 8_775 ?
O2A1 K101 2.978(11) . ?
O2A1 K106 3.33(2) . ?
O3A1 C3A1 1.432(7) . ?
O5A1 C1A1 1.417(8) . ?
O5A1 C5A1 1.445(7) . ?
O6A1 C6A1 1.431(8) . ?
C1A1 H1A1 1.0000 . ?
C1A1 C2A1 1.518(9) . ?
C2A1 H2A1 1.0000 . ?
C2A1 C3A1 1.519(9) . ?
C2A1 K3A 3.489(10) 8_775 ?
C3A1 H3A1 1.0000 . ?
C3A1 C4A1 1.511(9) . ?
C4A1 H4A1 1.0000 . ?
C4A1 C5A1 1.540(8) . ?
C4A1 O1F1 1.434(7) . ?
C5A1 H5A1 1.0000 . ?
C5A1 C6A1 1.496(9) . ?
C6A1 H6AA 0.9900 . ?
C6A1 H6AB 0.9900 . ?
O1B1 C1B1 1.413(7) . ?
O1B1 C4C1 1.431(7) . ?
O2B1 C2B1 1.420(8) . ?
O2B1 K1 2.676(5) . ?
O2B1 K0AA 2.861(6) . ?
O3B1 C3B1 1.433(7) . ?
O5B1 C1B1 1.414(7) . ?
O5B1 C5B1 1.442(7) . ?
O6B1 C6B1 1.436(8) . ?
C1B1 H1B1 1.0000 . ?
C1B1 C2B1 1.533(8) . ?
C2B1 H2B1 1.0000 . ?
C2B1 C3B1 1.526(8) . ?
C3B1 H3B1 1.0000 . ?
C3B1 C4B1 1.509(8) . ?
C4B1 H4B1 1.0000 . ?
C4B1 C5B1 1.534(8) . ?
C5B1 H5B1 1.0000 . ?
C5B1 C6B1 1.517(8) . ?
C6B1 H6BA 0.9900 . ?
C6B1 H6BB 0.9900 . ?
O1C1 C1C1 1.420(7) . ?
O1C1 C4D1 1.422(7) . ?
O2C1 C2C1 1.416(7) . ?
O2C1 K2 2.828(5) . ?
O3C1 C3C1 1.427(7) . ?
O3C1 K1 3.127(5) . ?
O5C1 C1C1 1.412(7) . ?
O5C1 C5C1 1.454(7) . ?
O6C1 C6C1 1.428(9) . ?
C1C1 H1C1 1.0000 . ?
C1C1 C2C1 1.521(9) . ?
C2C1 H2C1 1.0000 . ?
C2C1 C3C1 1.519(8) . ?
C2C1 K2 3.422(6) . ?
C3C1 H3C1 1.0000 . ?
C3C1 C4C1 1.521(8) . ?
C4C1 H4C1 1.0000 . ?
C4C1 C5C1 1.523(8) . ?
C5C1 H5C1 1.0000 . ?
C5C1 C6C1 1.499(8) . ?
C6C1 H6CA 0.9900 . ?
C6C1 H6CB 0.9900 . ?
O1D1 C1D1 1.406(8) . ?
O1D1 C4E1 1.435(7) . ?
O2D1 C2D1 1.417(7) . ?
O2D1 K12W 2.886(9) . ?
O3D1 C3D1 1.424(8) . ?
O5D1 C1D1 1.418(8) . ?
O5D1 C5D1 1.456(7) . ?
O6D1 C6D1 1.415(8) . ?
C1D1 H1D1 1.0000 . ?
C1D1 C2D1 1.531(9) . ?
C2D1 H2D1 1.0000 . ?
C2D1 C3D1 1.508(9) . ?
C3D1 H3D1 1.0000 . ?
C3D1 C4D1 1.532(8) . ?
C4D1 H4D1 1.0000 . ?
C4D1 C5D1 1.533(9) . ?
C5D1 H5D1 1.0000 . ?
C5D1 C6D1 1.504(9) . ?
C6D1 H6DA 0.9900 . ?
C6D1 H6DB 0.9900 . ?
O1E1 C1E1 1.415(7) . ?
O1E1 C4F1 1.423(8) . ?
O2E1 C2E1 1.430(8) . ?
O2E1 K0AA 3.411(6) 8_675 ?
O3E1 C3E1 1.429(8) . ?
O5E1 C1E1 1.398(8) . ?
O5E1 C5E1 1.432(8) . ?
O6E1 C6E1 1.423(8) . ?
C1E1 H1E1 1.0000 . ?
C1E1 C2E1 1.521(9) . ?
C2E1 H2E1 1.0000 . ?
C2E1 C3E1 1.505(9) . ?
C3E1 H3E1 1.0000 . ?
C3E1 C4E1 1.541(9) . ?
C4E1 H4E1 1.0000 . ?
C4E1 C5E1 1.530(9) . ?
C5E1 H5E1 1.0000 . ?
C5E1 C6E1 1.519(9) . ?
C6E1 H6EA 0.9900 . ?
C6E1 H6EB 0.9900 . ?
O1F1 C1F1 1.412(7) . ?
O2F1 C2F1 1.427(9) . ?
O2F1 K5A 2.802(10) . ?
O3F1 C3F1 1.432(8) . ?
O5F1 C1F1 1.410(8) . ?
O5F1 C5F1 1.445(8) . ?
O6F1 C6F1 1.431(9) . ?
C1F1 H1F1 1.0000 . ?
C1F1 C2F1 1.517(9) . ?
C2F1 H2F1 1.0000 . ?
C2F1 C3F1 1.516(9) . ?
C3F1 H3F1 1.0000 . ?
C3F1 C4F1 1.533(10) . ?
C4F1 H4F1 1.0000 . ?
C4F1 C5F1 1.533(9) . ?
C5F1 H5F1 1.0000 . ?
C5F1 C6F1 1.514(9) . ?
C6F1 H6FA 0.9900 . ?
C6F1 H6FB 0.9900 . ?
O1A2 C1A2 1.405(7) . ?
O1A2 C4B2 1.437(7) . ?
O2A2 C2A2 1.428(9) . ?
O2A2 K5A 2.739(10) . ?
O2A2 K102 3.010(12) . ?
O2A2 K102 3.204(17) 8_775 ?
O3A2 C3A2 1.432(7) . ?
O5A2 C1A2 1.419(8) . ?
O5A2 C5A2 1.438(7) . ?
O5A2 K14W 3.113(12) 6_655 ?
O6A2 C6A2 1.416(8) . ?
C1A2 H1A2 1.0000 . ?
C1A2 C2A2 1.520(9) . ?
C1A2 K14W 3.477(12) 6_655 ?
C2A2 C3A2 1.514(9) . ?
C2A2 K14W 3.429(12) 6_655 ?
C3A2 H3A2 1.0000 . ?
C3A2 C4A2 1.524(9) . ?
C4A2 H4A2 1.0000 . ?
C4A2 C5A2 1.549(8) . ?
C4A2 O1F2 1.437(7) . ?
C5A2 H5A2 1.0000 . ?
C5A2 C6A2 1.512(9) . ?
C6A2 H6AC 0.9900 . ?
C6A2 H6AD 0.9900 . ?
O1B2 C1B2 1.413(8) . ?
O1B2 C4C2 1.424(7) . ?
O2B2 C2B2 1.415(9) . ?
O2B2 K1 3.008(6) 8_675 ?
O3B2 C3B2 1.426(8) . ?
O5B2 C1B2 1.402(9) . ?
O5B2 C5B2 1.434(8) . ?
O6B2 C6B2 1.419(8) . ?
C1B2 H1B2 1.0000 . ?
C1B2 C2B2 1.541(10) . ?
C2B2 H2B2 1.0000 . ?
C2B2 C3B2 1.528(9) . ?
C3B2 H3B2 1.0000 . ?
C3B2 C4B2 1.525(9) . ?
C4B2 H4B2 1.0000 . ?
C4B2 C5B2 1.541(9) . ?
C5B2 H5B2 1.0000 . ?
C5B2 C6B2 1.523(9) . ?
C6B2 H6BC 0.9900 . ?
C6B2 H6BD 0.9900 . ?
O1C2 C1C2 1.417(7) . ?
O1C2 C4D2 1.434(7) . ?
O2C2 C2C2 1.409(7) . ?
O2C2 K12W 2.814(9) . ?
O3C2 C3C2 1.423(8) . ?
O5C2 C1C2 1.408(7) . ?
O5C2 C5C2 1.439(7) . ?
O6C2 C6C2 1.437(9) . ?
C1C2 H1C2 1.0000 . ?
C1C2 C2C2 1.539(9) . ?
C2C2 C3C2 1.514(9) . ?
C3C2 H3C2 1.0000 . ?
C3C2 C4C2 1.536(8) . ?
C4C2 H4C2 1.0000 . ?
C4C2 C5C2 1.517(9) . ?
C5C2 H5C2 1.0000 . ?
C5C2 C6C2 1.512(8) . ?
C6C2 H6CC 0.9900 . ?
C6C2 H6CD 0.9900 . ?
O1D2 C1D2 1.400(7) . ?
O1D2 C4E2 1.433(7) . ?
O2D2 C2D2 1.440(7) . ?
O3D2 C3D2 1.424(8) . ?
O5D2 C1D2 1.416(7) . ?
O5D2 C5D2 1.447(7) . ?
O5D2 K14W 3.170(12) . ?
O6D2 C6D2 1.424(9) . ?
O6D2 K14W 2.685(11) . ?
C1D2 H1D2 1.0000 . ?
C1D2 C2D2 1.525(9) . ?
C2D2 H2D2 1.0000 . ?
C2D2 C3D2 1.505(8) . ?
C3D2 H3D2 1.0000 . ?
C3D2 C4D2 1.532(8) . ?
C4D2 H4D2 1.0000 . ?
C4D2 C5D2 1.521(9) . ?
C5D2 H5D2 1.0000 . ?
C5D2 C6D2 1.514(8) . ?
C6D2 H6DC 0.9900 . ?
C6D2 H6DD 0.9900 . ?
C6D2 K14W 3.535(12) . ?
O1E2 C1E2 1.411(7) . ?
O1E2 C4F2 1.425(7) . ?
O2E2 C2E2 1.416(7) . ?
O2E2 K1 2.737(5) . ?
O2E2 K0AA 2.836(6) . ?
O3E2 C3E2 1.443(7) . ?
O5E2 C1E2 1.416(7) . ?
O5E2 C5E2 1.450(7) . ?
O6E2 C6E2 1.439(8) . ?
C1E2 H1E2 1.0000 . ?
C1E2 C2E2 1.525(8) . ?
C2E2 H2E2 1.0000 . ?
C2E2 C3E2 1.508(8) . ?
C3E2 H3E2 1.0000 . ?
C3E2 C4E2 1.526(8) . ?
C4E2 H4E2 1.0000 . ?
C4E2 C5E2 1.522(8) . ?
C5E2 H5E2 1.0000 . ?
C5E2 C6E2 1.525(8) . ?
C6E2 H6EC 0.9900 . ?
C6E2 H6ED 0.9900 . ?
O1F2 C1F2 1.420(7) . ?
O2F2 C2F2 1.429(9) . ?
O2F2 K3A 2.925(9) . ?
O2F2 K106 2.66(2) . ?
O3F2 C3F2 1.424(7) . ?
O5F2 C1F2 1.407(8) . ?
O5F2 C5F2 1.447(8) . ?
O6F2 C6F2 1.441(7) . ?
C1F2 H1F2 1.0000 . ?
C1F2 C2F2 1.518(8) . ?
C2F2 H2F2 1.0000 . ?
C2F2 C3F2 1.522(9) . ?
C2F2 K106 3.44(2) . ?
C3F2 H3F2 1.0000 . ?
C3F2 C4F2 1.516(9) . ?
C4F2 H4F2 1.0000 . ?
C4F2 C5F2 1.539(8) . ?
C5F2 H5F2 1.0000 . ?
C5F2 C6F2 1.509(9) . ?
C6F2 H6FC 0.9900 . ?
C6F2 H6FD 0.9900 . ?
O203 K5A 1.19(4) 4_465 ?
O202 K5A 2.07(4) 8_765 ?
O205 K5A 3.20(5) 8_775 ?
O206 K14W 3.11(3) 2_654 ?
P1 O1 1.620(5) . ?
P1 O2 1.516(5) . ?
P1 O3 1.513(6) . ?
P1 O4 1.516(5) . ?
P2 O5 1.610(6) . ?
P2 O6 1.508(6) . ?
P2 O7 1.520(6) . ?
P2 O8 1.516(5) . ?
O1 C1 1.415(8) . ?
O5 C10 1.419(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.525(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.505(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.544(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.517(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.495(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
K1 O19W 2.713(13) 8_765 ?
K1 O32W 2.814(6) 8_765 ?
K1 O42W 2.704(13) . ?
K2 K2 4.063(6) 8_665 ?
K2 O1W 2.845(8) . ?
K2 O2WB 2.731(16) . ?
K2 O3W 2.869(15) 8_665 ?
K2 O3W 2.586(15) . ?
K2 O3WB 2.78(2) . ?
K2 O5W 2.735(8) . ?
K2 O18W 2.942(16) 8_765 ?
K3A K3A 2.562(17) 8_775 ?
K3A K4 4.948(17) . ?
K3A O9W 3.088(13) 4_565 ?
K3A O25W 3.144(15) 8_775 ?
K3A O40W 2.97(2) . ?
K3A K106 1.01(2) . ?
K3A K106 3.49(3) 8_775 ?
K4 O10W 3.332(16) 5_565 ?
K4 O10W 3.332(16) 4_565 ?
K4 O13W 3.24(3) 1_655 ?
K4 O13W 3.24(3) 8_765 ?
K4 O15W 2.971(14) 8_765 ?
K4 O15W 2.971(14) 1_655 ?
K4 O25W 2.930(15) . ?
K4 O25W 2.930(15) 8_775 ?
K4 K106 4.85(3) . ?
K4 K106 4.85(3) 8_775 ?
K5A K5A 3.19(2) 8_775 ?
K5A O21W 2.947(19) 8_775 ?
O8W K14W 2.96(2) 8_665 ?
O9W K106 2.47(2) 2_644 ?
O10W K106 2.86(3) 2_644 ?
O11W K12W 2.188(16) . ?
O11W O30W 1.17(2) 5_465 ?
K12W K12W 2.662(16) 8_665 ?
K12W O13W 2.39(3) . ?
K12W O30W 2.704(16) 5_465 ?
O19W O53W 1.501(19) 8_675 ?
O21W K102 2.52(2) 8_775 ?
O21W K102 2.90(2) . ?
O25W K101 2.826(18) . ?
O25W K106 2.95(3) 8_775 ?
O27W K0AA 2.804(9) . ?
O32W K0AA 2.814(7) 8_675 ?
O33W K0AA 3.174(18) 8_675 ?
O48W O49W 1.61(6) 1_655 ?
K101 K106 2.18(2) . ?
K101 K106 2.18(2) 8_775 ?
K102 K102 0.942(19) 8_775 ?
K106 K106 4.36(5) 8_775 ?
K0AA O53W 2.865(16) . ?

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
C1A1 O1A1 C4B1 120.1(4) . . ?
C2A1 O2A1 K3A 85.0(4) . 8_775 ?
C2A1 O2A1 K3A 133.0(5) . . ?
C2A1 O2A1 K101 109.1(4) . . ?
C2A1 O2A1 K106 148.2(6) . . ?
K3A O2A1 K3A 48.9(3) . 8_775 ?
K3A O2A1 K106 63.3(4) 8_775 . ?
K3A O2A1 K106 15.7(4) . . ?
K101 O2A1 K106 40.0(4) . . ?
C1A1 O5A1 C5A1 112.8(5) . . ?
O1A1 C1A1 O5A1 111.0(5) . . ?
O1A1 C1A1 H1A1 109.5 . . ?
O1A1 C1A1 C2A1 107.5(5) . . ?
O5A1 C1A1 H1A1 109.5 . . ?
O5A1 C1A1 C2A1 109.9(5) . . ?
C2A1 C1A1 H1A1 109.5 . . ?
O2A1 C2A1 C1A1 111.8(5) . . ?
O2A1 C2A1 H2A1 107.2 . . ?
O2A1 C2A1 C3A1 113.5(5) . . ?
O2A1 C2A1 K3A 71.2(4) . 8_775 ?
C1A1 C2A1 H2A1 107.2 . . ?
C1A1 C2A1 C3A1 109.5(5) . . ?
C1A1 C2A1 K3A 104.5(4) . 8_775 ?
C3A1 C2A1 H2A1 107.2 . . ?
C3A1 C2A1 K3A 139.7(4) . 8_775 ?
K3A C2A1 H2A1 40.5 8_775 . ?
O3A1 C3A1 C2A1 110.6(5) . . ?
O3A1 C3A1 H3A1 108.9 . . ?
O3A1 C3A1 C4A1 108.9(5) . . ?
C2A1 C3A1 H3A1 108.9 . . ?
C4A1 C3A1 C2A1 110.6(5) . . ?
C4A1 C3A1 H3A1 108.9 . . ?
C3A1 C4A1 H4A1 109.9 . . ?
C3A1 C4A1 C5A1 111.7(5) . . ?
C5A1 C4A1 H4A1 109.9 . . ?
O1F1 C4A1 C3A1 105.2(5) . . ?
O1F1 C4A1 H4A1 109.9 . . ?
O1F1 C4A1 C5A1 110.2(5) . . ?
O5A1 C5A1 C4A1 108.8(5) . . ?
O5A1 C5A1 H5A1 109.4 . . ?
O5A1 C5A1 C6A1 107.7(5) . . ?
C4A1 C5A1 H5A1 109.4 . . ?
C6A1 C5A1 C4A1 112.2(5) . . ?
C6A1 C5A1 H5A1 109.4 . . ?
O6A1 C6A1 C5A1 113.2(5) . . ?
O6A1 C6A1 H6AA 108.9 . . ?
O6A1 C6A1 H6AB 108.9 . . ?
C5A1 C6A1 H6AA 108.9 . . ?
C5A1 C6A1 H6AB 108.9 . . ?
H6AA C6A1 H6AB 107.8 . . ?
C1B1 O1B1 C4C1 119.7(4) . . ?
C2B1 O2B1 K1 143.2(4) . . ?
C2B1 O2B1 K0AA 136.8(4) . . ?
C1B1 O5B1 C5B1 113.3(4) . . ?
O1B1 C1B1 O5B1 111.3(5) . . ?
O1B1 C1B1 H1B1 109.3 . . ?
O1B1 C1B1 C2B1 106.8(5) . . ?
O5B1 C1B1 H1B1 109.3 . . ?
O5B1 C1B1 C2B1 110.7(5) . . ?
C2B1 C1B1 H1B1 109.3 . . ?
O2B1 C2B1 C1B1 109.9(5) . . ?
O2B1 C2B1 H2B1 108.5 . . ?
O2B1 C2B1 C3B1 112.4(5) . . ?
C1B1 C2B1 H2B1 108.5 . . ?
C3B1 C2B1 C1B1 108.9(5) . . ?
C3B1 C2B1 H2B1 108.5 . . ?
O3B1 C3B1 C2B1 112.0(5) . . ?
O3B1 C3B1 H3B1 107.8 . . ?
O3B1 C3B1 C4B1 110.4(5) . . ?
C2B1 C3B1 H3B1 107.8 . . ?
C4B1 C3B1 C2B1 110.9(5) . . ?
C4B1 C3B1 H3B1 107.8 . . ?
O1A1 C4B1 C3B1 105.6(5) . . ?
O1A1 C4B1 H4B1 110.1 . . ?
O1A1 C4B1 C5B1 109.3(5) . . ?
C3B1 C4B1 H4B1 110.1 . . ?
C3B1 C4B1 C5B1 111.4(5) . . ?
C5B1 C4B1 H4B1 110.1 . . ?
O5B1 C5B1 C4B1 109.4(5) . . ?
O5B1 C5B1 H5B1 109.5 . . ?
O5B1 C5B1 C6B1 105.2(5) . . ?
C4B1 C5B1 H5B1 109.5 . . ?
C6B1 C5B1 C4B1 113.5(5) . . ?
C6B1 C5B1 H5B1 109.5 . . ?
O6B1 C6B1 C5B1 111.7(5) . . ?
O6B1 C6B1 H6BA 109.3 . . ?
O6B1 C6B1 H6BB 109.3 . . ?
C5B1 C6B1 H6BA 109.3 . . ?
C5B1 C6B1 H6BB 109.3 . . ?
H6BA C6B1 H6BB 107.9 . . ?
C1C1 O1C1 C4D1 118.6(5) . . ?
C2C1 O2C1 K2 102.3(3) . . ?
C3C1 O3C1 K1 152.4(3) . . ?
C1C1 O5C1 C5C1 112.6(4) . . ?
O1C1 C1C1 H1C1 109.2 . . ?
O1C1 C1C1 C2C1 107.2(5) . . ?
O5C1 C1C1 O1C1 112.0(5) . . ?
O5C1 C1C1 H1C1 109.2 . . ?
O5C1 C1C1 C2C1 110.0(5) . . ?
C2C1 C1C1 H1C1 109.2 . . ?
O2C1 C2C1 C1C1 111.7(5) . . ?
O2C1 C2C1 H2C1 108.0 . . ?
O2C1 C2C1 C3C1 111.7(5) . . ?
O2C1 C2C1 K2 53.8(3) . . ?
C1C1 C2C1 H2C1 108.0 . . ?
C1C1 C2C1 K2 116.4(4) . . ?
C3C1 C2C1 C1C1 109.3(5) . . ?
C3C1 C2C1 H2C1 108.0 . . ?
C3C1 C2C1 K2 134.1(4) . . ?
K2 C2C1 H2C1 55.1 . . ?
O3C1 C3C1 C2C1 112.5(5) . . ?
O3C1 C3C1 H3C1 109.1 . . ?
O3C1 C3C1 C4C1 107.1(5) . . ?
C2C1 C3C1 H3C1 109.1 . . ?
C2C1 C3C1 C4C1 109.9(5) . . ?
C4C1 C3C1 H3C1 109.1 . . ?
O1B1 C4C1 C3C1 105.3(5) . . ?
O1B1 C4C1 H4C1 109.5 . . ?
O1B1 C4C1 C5C1 109.8(5) . . ?
C3C1 C4C1 H4C1 109.5 . . ?
C3C1 C4C1 C5C1 113.0(5) . . ?
C5C1 C4C1 H4C1 109.5 . . ?
O5C1 C5C1 C4C1 109.4(5) . . ?
O5C1 C5C1 H5C1 108.5 . . ?
O5C1 C5C1 C6C1 107.2(5) . . ?
C4C1 C5C1 H5C1 108.5 . . ?
C6C1 C5C1 C4C1 114.6(5) . . ?
C6C1 C5C1 H5C1 108.5 . . ?
O6C1 C6C1 C5C1 111.2(5) . . ?
O6C1 C6C1 H6CA 109.4 . . ?
O6C1 C6C1 H6CB 109.4 . . ?
C5C1 C6C1 H6CA 109.4 . . ?
C5C1 C6C1 H6CB 109.4 . . ?
H6CA C6C1 H6CB 108.0 . . ?
C1D1 O1D1 C4E1 118.8(5) . . ?
C2D1 O2D1 K12W 134.6(4) . . ?
C1D1 O5D1 C5D1 113.3(4) . . ?
O1D1 C1D1 O5D1 111.9(5) . . ?
O1D1 C1D1 H1D1 109.5 . . ?
O1D1 C1D1 C2D1 106.9(5) . . ?
O5D1 C1D1 H1D1 109.5 . . ?
O5D1 C1D1 C2D1 109.5(5) . . ?
C2D1 C1D1 H1D1 109.5 . . ?
O2D1 C2D1 C1D1 110.6(5) . . ?
O2D1 C2D1 H2D1 107.9 . . ?
O2D1 C2D1 C3D1 112.1(5) . . ?
C1D1 C2D1 H2D1 107.9 . . ?
C3D1 C2D1 C1D1 110.2(5) . . ?
C3D1 C2D1 H2D1 107.9 . . ?
O3D1 C3D1 C2D1 112.4(5) . . ?
O3D1 C3D1 H3D1 108.6 . . ?
O3D1 C3D1 C4D1 107.8(5) . . ?
C2D1 C3D1 H3D1 108.6 . . ?
C2D1 C3D1 C4D1 110.7(5) . . ?
C4D1 C3D1 H3D1 108.6 . . ?
O1C1 C4D1 C3D1 106.4(5) . . ?
O1C1 C4D1 H4D1 109.4 . . ?
O1C1 C4D1 C5D1 111.3(5) . . ?
C3D1 C4D1 H4D1 109.4 . . ?
C3D1 C4D1 C5D1 111.0(5) . . ?
C5D1 C4D1 H4D1 109.4 . . ?
O5D1 C5D1 C4D1 108.3(5) . . ?
O5D1 C5D1 H5D1 109.8 . . ?
O5D1 C5D1 C6D1 106.2(5) . . ?
C4D1 C5D1 H5D1 109.8 . . ?
C6D1 C5D1 C4D1 112.9(5) . . ?
C6D1 C5D1 H5D1 109.8 . . ?
O6D1 C6D1 C5D1 111.3(5) . . ?
O6D1 C6D1 H6DA 109.4 . . ?
O6D1 C6D1 H6DB 109.4 . . ?
C5D1 C6D1 H6DA 109.4 . . ?
C5D1 C6D1 H6DB 109.4 . . ?
H6DA C6D1 H6DB 108.0 . . ?
C1E1 O1E1 C4F1 119.6(5) . . ?
C2E1 O2E1 K0AA 121.3(4) . 8_675 ?
C1E1 O5E1 C5E1 113.8(5) . . ?
O1E1 C1E1 H1E1 109.7 . . ?
O1E1 C1E1 C2E1 105.9(5) . . ?
O5E1 C1E1 O1E1 112.0(5) . . ?
O5E1 C1E1 H1E1 109.7 . . ?
O5E1 C1E1 C2E1 109.9(5) . . ?
C2E1 C1E1 H1E1 109.7 . . ?
O2E1 C2E1 C1E1 110.2(5) . . ?
O2E1 C2E1 H2E1 108.5 . . ?
O2E1 C2E1 C3E1 111.8(5) . . ?
C1E1 C2E1 H2E1 108.5 . . ?
C3E1 C2E1 C1E1 109.4(5) . . ?
C3E1 C2E1 H2E1 108.5 . . ?
O3E1 C3E1 C2E1 112.6(5) . . ?
O3E1 C3E1 H3E1 108.5 . . ?
O3E1 C3E1 C4E1 107.9(5) . . ?
C2E1 C3E1 H3E1 108.5 . . ?
C2E1 C3E1 C4E1 110.8(5) . . ?
C4E1 C3E1 H3E1 108.5 . . ?
O1D1 C4E1 C3E1 105.1(5) . . ?
O1D1 C4E1 H4E1 110.0 . . ?
O1D1 C4E1 C5E1 110.5(5) . . ?
C3E1 C4E1 H4E1 110.0 . . ?
C5E1 C4E1 C3E1 111.0(5) . . ?
C5E1 C4E1 H4E1 110.0 . . ?
O5E1 C5E1 C4E1 110.0(5) . . ?
O5E1 C5E1 H5E1 109.5 . . ?
O5E1 C5E1 C6E1 106.2(5) . . ?
C4E1 C5E1 H5E1 109.5 . . ?
C6E1 C5E1 C4E1 112.2(6) . . ?
C6E1 C5E1 H5E1 109.5 . . ?
O6E1 C6E1 C5E1 112.7(6) . . ?
O6E1 C6E1 H6EA 109.1 . . ?
O6E1 C6E1 H6EB 109.1 . . ?
C5E1 C6E1 H6EA 109.1 . . ?
C5E1 C6E1 H6EB 109.1 . . ?
H6EA C6E1 H6EB 107.8 . . ?
C1F1 O1F1 C4A1 118.2(5) . . ?
C2F1 O2F1 K5A 129.8(4) . . ?
C1F1 O5F1 C5F1 112.7(5) . . ?
O1F1 C1F1 H1F1 109.0 . . ?
O1F1 C1F1 C2F1 108.1(5) . . ?
O5F1 C1F1 O1F1 111.5(5) . . ?
O5F1 C1F1 H1F1 109.0 . . ?
O5F1 C1F1 C2F1 110.3(5) . . ?
C2F1 C1F1 H1F1 109.0 . . ?
O2F1 C2F1 C1F1 110.8(5) . . ?
O2F1 C2F1 H2F1 108.3 . . ?
O2F1 C2F1 C3F1 110.4(5) . . ?
C1F1 C2F1 H2F1 108.3 . . ?
C3F1 C2F1 C1F1 110.7(5) . . ?
C3F1 C2F1 H2F1 108.3 . . ?
O3F1 C3F1 C2F1 112.4(5) . . ?
O3F1 C3F1 H3F1 108.5 . . ?
O3F1 C3F1 C4F1 109.0(5) . . ?
C2F1 C3F1 H3F1 108.5 . . ?
C2F1 C3F1 C4F1 109.8(5) . . ?
C4F1 C3F1 H3F1 108.5 . . ?
O1E1 C4F1 C3F1 104.7(5) . . ?
O1E1 C4F1 H4F1 109.8 . . ?
O1E1 C4F1 C5F1 111.2(5) . . ?
C3F1 C4F1 H4F1 109.8 . . ?
C3F1 C4F1 C5F1 111.4(5) . . ?
C5F1 C4F1 H4F1 109.8 . . ?
O5F1 C5F1 C4F1 109.4(5) . . ?
O5F1 C5F1 H5F1 109.8 . . ?
O5F1 C5F1 C6F1 105.5(5) . . ?
C4F1 C5F1 H5F1 109.8 . . ?
C6F1 C5F1 C4F1 112.4(5) . . ?
C6F1 C5F1 H5F1 109.8 . . ?
O6F1 C6F1 C5F1 111.4(6) . . ?
O6F1 C6F1 H6FA 109.3 . . ?
O6F1 C6F1 H6FB 109.3 . . ?
C5F1 C6F1 H6FA 109.3 . . ?
C5F1 C6F1 H6FB 109.3 . . ?
H6FA C6F1 H6FB 108.0 . . ?
C1A2 O1A2 C4B2 119.1(5) . . ?
C2A2 O2A2 K5A 133.4(5) . . ?
C2A2 O2A2 K102 111.6(5) . . ?
C2A2 O2A2 K102 94.7(5) . 8_775 ?
K5A O2A2 K102 40.2(3) . 8_775 ?
K102 O2A2 K102 17.1(4) . 8_775 ?
C1A2 O5A2 C5A2 113.3(4) . . ?
C1A2 O5A2 K14W 92.5(4) . 6_655 ?
C5A2 O5A2 K14W 122.0(4) . 6_655 ?
O1A2 C1A2 O5A2 111.4(5) . . ?
O1A2 C1A2 H1A2 109.5 . . ?
O1A2 C1A2 C2A2 108.0(5) . . ?
O1A2 C1A2 K14W 174.7(5) . 6_655 ?
O5A2 C1A2 H1A2 109.5 . . ?
O5A2 C1A2 C2A2 109.0(5) . . ?
O5A2 C1A2 K14W 63.4(4) . 6_655 ?
C2A2 C1A2 H1A2 109.5 . . ?
C2A2 C1A2 K14W 75.5(4) . 6_655 ?
K14W C1A2 H1A2 72.4 6_655 . ?
O2A2 C2A2 C1A2 110.5(5) . . ?
O2A2 C2A2 C3A2 111.8(6) . . ?
O2A2 C2A2 K14W 124.2(5) . 6_655 ?
C1A2 C2A2 K14W 79.0(4) . 6_655 ?
C3A2 C2A2 C1A2 110.0(5) . . ?
C3A2 C2A2 K14W 115.7(5) . 6_655 ?
O3A2 C3A2 C2A2 111.0(5) . . ?
O3A2 C3A2 H3A2 109.4 . . ?
O3A2 C3A2 C4A2 107.6(5) . . ?
C2A2 C3A2 H3A2 109.4 . . ?
C2A2 C3A2 C4A2 110.0(5) . . ?
C4A2 C3A2 H3A2 109.4 . . ?
C3A2 C4A2 H4A2 110.3 . . ?
C3A2 C4A2 C5A2 110.4(5) . . ?
C5A2 C4A2 H4A2 110.3 . . ?
O1F2 C4A2 C3A2 105.6(5) . . ?
O1F2 C4A2 H4A2 110.3 . . ?
O1F2 C4A2 C5A2 109.8(5) . . ?
O5A2 C5A2 C4A2 108.1(5) . . ?
O5A2 C5A2 H5A2 109.8 . . ?
O5A2 C5A2 C6A2 107.6(5) . . ?
C4A2 C5A2 H5A2 109.8 . . ?
C6A2 C5A2 C4A2 111.7(5) . . ?
C6A2 C5A2 H5A2 109.8 . . ?
O6A2 C6A2 C5A2 112.7(6) . . ?
O6A2 C6A2 H6AC 109.1 . . ?
O6A2 C6A2 H6AD 109.1 . . ?
C5A2 C6A2 H6AC 109.1 . . ?
C5A2 C6A2 H6AD 109.1 . . ?
H6AC C6A2 H6AD 107.8 . . ?
C1B2 O1B2 C4C2 119.3(5) . . ?
C2B2 O2B2 K1 119.4(4) . 8_675 ?
C1B2 O5B2 C5B2 114.0(5) . . ?
O1B2 C1B2 H1B2 109.4 . . ?
O1B2 C1B2 C2B2 106.6(5) . . ?
O5B2 C1B2 O1B2 111.3(5) . . ?
O5B2 C1B2 H1B2 109.4 . . ?
O5B2 C1B2 C2B2 110.6(5) . . ?
C2B2 C1B2 H1B2 109.4 . . ?
O2B2 C2B2 C1B2 110.0(6) . . ?
O2B2 C2B2 H2B2 108.6 . . ?
O2B2 C2B2 C3B2 112.3(6) . . ?
C1B2 C2B2 H2B2 108.6 . . ?
C3B2 C2B2 C1B2 108.5(6) . . ?
C3B2 C2B2 H2B2 108.6 . . ?
O3B2 C3B2 C2B2 111.3(5) . . ?
O3B2 C3B2 H3B2 108.4 . . ?
O3B2 C3B2 C4B2 109.8(5) . . ?
C2B2 C3B2 H3B2 108.4 . . ?
C4B2 C3B2 C2B2 110.6(5) . . ?
C4B2 C3B2 H3B2 108.4 . . ?
O1A2 C4B2 C3B2 105.3(5) . . ?
O1A2 C4B2 H4B2 110.2 . . ?
O1A2 C4B2 C5B2 109.6(5) . . ?
C3B2 C4B2 H4B2 110.2 . . ?
C3B2 C4B2 C5B2 111.1(5) . . ?
C5B2 C4B2 H4B2 110.2 . . ?
O5B2 C5B2 C4B2 109.5(5) . . ?
O5B2 C5B2 H5B2 109.4 . . ?
O5B2 C5B2 C6B2 105.9(5) . . ?
C4B2 C5B2 H5B2 109.4 . . ?
C6B2 C5B2 C4B2 113.3(5) . . ?
C6B2 C5B2 H5B2 109.4 . . ?
O6B2 C6B2 C5B2 112.2(5) . . ?
O6B2 C6B2 H6BC 109.2 . . ?
O6B2 C6B2 H6BD 109.2 . . ?
C5B2 C6B2 H6BC 109.2 . . ?
C5B2 C6B2 H6BD 109.2 . . ?
H6BC C6B2 H6BD 107.9 . . ?
C1C2 O1C2 C4D2 118.3(5) . . ?
C2C2 O2C2 K12W 128.0(4) . . ?
C1C2 O5C2 C5C2 114.0(4) . . ?
O1C2 C1C2 H1C2 109.5 . . ?
O1C2 C1C2 C2C2 107.2(5) . . ?
O5C2 C1C2 O1C2 111.2(5) . . ?
O5C2 C1C2 H1C2 109.5 . . ?
O5C2 C1C2 C2C2 109.9(5) . . ?
C2C2 C1C2 H1C2 109.5 . . ?
O2C2 C2C2 C1C2 110.4(5) . . ?
O2C2 C2C2 C3C2 110.7(5) . . ?
C3C2 C2C2 C1C2 109.1(5) . . ?
O3C2 C3C2 C2C2 111.7(5) . . ?
O3C2 C3C2 H3C2 108.7 . . ?
O3C2 C3C2 C4C2 108.6(5) . . ?
C2C2 C3C2 H3C2 108.7 . . ?
C2C2 C3C2 C4C2 110.4(5) . . ?
C4C2 C3C2 H3C2 108.7 . . ?
O1B2 C4C2 C3C2 104.6(5) . . ?
O1B2 C4C2 H4C2 109.2 . . ?
O1B2 C4C2 C5C2 111.1(5) . . ?
C3C2 C4C2 H4C2 109.2 . . ?
C5C2 C4C2 C3C2 113.3(5) . . ?
C5C2 C4C2 H4C2 109.2 . . ?
O5C2 C5C2 C4C2 110.8(5) . . ?
O5C2 C5C2 H5C2 108.7 . . ?
O5C2 C5C2 C6C2 106.2(5) . . ?
C4C2 C5C2 H5C2 108.7 . . ?
C6C2 C5C2 C4C2 113.8(5) . . ?
C6C2 C5C2 H5C2 108.7 . . ?
O6C2 C6C2 C5C2 109.8(6) . . ?
O6C2 C6C2 H6CC 109.7 . . ?
O6C2 C6C2 H6CD 109.7 . . ?
C5C2 C6C2 H6CC 109.7 . . ?
C5C2 C6C2 H6CD 109.7 . . ?
H6CC C6C2 H6CD 108.2 . . ?
C1D2 O1D2 C4E2 118.9(4) . . ?
C1D2 O5D2 C5D2 112.8(4) . . ?
C1D2 O5D2 K14W 128.5(4) . . ?
C5D2 O5D2 K14W 113.9(4) . . ?
C6D2 O6D2 K14W 115.2(5) . . ?
O1D2 C1D2 O5D2 111.2(5) . . ?
O1D2 C1D2 H1D2 109.6 . . ?
O1D2 C1D2 C2D2 107.6(5) . . ?
O5D2 C1D2 H1D2 109.6 . . ?
O5D2 C1D2 C2D2 109.3(5) . . ?
C2D2 C1D2 H1D2 109.6 . . ?
O2D2 C2D2 C1D2 110.3(5) . . ?
O2D2 C2D2 H2D2 109.0 . . ?
O2D2 C2D2 C3D2 108.8(5) . . ?
C1D2 C2D2 H2D2 109.0 . . ?
C3D2 C2D2 C1D2 110.7(5) . . ?
C3D2 C2D2 H2D2 109.0 . . ?
O3D2 C3D2 C2D2 111.3(5) . . ?
O3D2 C3D2 H3D2 108.7 . . ?
O3D2 C3D2 C4D2 109.8(5) . . ?
C2D2 C3D2 H3D2 108.7 . . ?
C2D2 C3D2 C4D2 109.7(5) . . ?
C4D2 C3D2 H3D2 108.7 . . ?
O1C2 C4D2 C3D2 105.8(5) . . ?
O1C2 C4D2 H4D2 109.9 . . ?
O1C2 C4D2 C5D2 110.4(5) . . ?
C3D2 C4D2 H4D2 109.9 . . ?
C5D2 C4D2 C3D2 110.8(5) . . ?
C5D2 C4D2 H4D2 109.9 . . ?
O5D2 C5D2 C4D2 108.9(5) . . ?
O5D2 C5D2 H5D2 109.6 . . ?
O5D2 C5D2 C6D2 106.4(5) . . ?
C4D2 C5D2 H5D2 109.6 . . ?
C6D2 C5D2 C4D2 112.5(5) . . ?
C6D2 C5D2 H5D2 109.6 . . ?
O6D2 C6D2 C5D2 111.5(5) . . ?
O6D2 C6D2 H6DC 109.3 . . ?
O6D2 C6D2 H6DD 109.3 . . ?
O6D2 C6D2 K14W 43.4(4) . . ?
C5D2 C6D2 H6DC 109.3 . . ?
C5D2 C6D2 H6DD 109.3 . . ?
C5D2 C6D2 K14W 95.7(4) . . ?
H6DC C6D2 H6DD 108.0 . . ?
K14W C6D2 H6DC 149.8 . . ?
K14W C6D2 H6DD 77.9 . . ?
C1E2 O1E2 C4F2 120.8(5) . . ?
C2E2 O2E2 K1 128.0(4) . . ?
C2E2 O2E2 K0AA 133.0(3) . . ?
C1E2 O5E2 C5E2 112.6(4) . . ?
O1E2 C1E2 O5E2 111.1(5) . . ?
O1E2 C1E2 H1E2 109.6 . . ?
O1E2 C1E2 C2E2 106.5(5) . . ?
O5E2 C1E2 H1E2 109.6 . . ?
O5E2 C1E2 C2E2 110.6(5) . . ?
C2E2 C1E2 H1E2 109.6 . . ?
O2E2 C2E2 C1E2 110.5(5) . . ?
O2E2 C2E2 H2E2 108.7 . . ?
O2E2 C2E2 C3E2 112.1(5) . . ?
C1E2 C2E2 H2E2 108.7 . . ?
C3E2 C2E2 C1E2 108.0(5) . . ?
C3E2 C2E2 H2E2 108.7 . . ?
O3E2 C3E2 C2E2 109.4(4) . . ?
O3E2 C3E2 H3E2 108.9 . . ?
O3E2 C3E2 C4E2 109.2(5) . . ?
C2E2 C3E2 H3E2 108.9 . . ?
C2E2 C3E2 C4E2 111.5(5) . . ?
C4E2 C3E2 H3E2 108.9 . . ?
O1D2 C4E2 C3E2 106.1(4) . . ?
O1D2 C4E2 H4E2 110.1 . . ?
O1D2 C4E2 C5E2 109.7(4) . . ?
C3E2 C4E2 H4E2 110.1 . . ?
C5E2 C4E2 C3E2 110.7(5) . . ?
C5E2 C4E2 H4E2 110.1 . . ?
O5E2 C5E2 C4E2 109.9(5) . . ?
O5E2 C5E2 H5E2 109.8 . . ?
O5E2 C5E2 C6E2 106.2(5) . . ?
C4E2 C5E2 H5E2 109.8 . . ?
C4E2 C5E2 C6E2 111.2(5) . . ?
C6E2 C5E2 H5E2 109.8 . . ?
O6E2 C6E2 C5E2 111.2(6) . . ?
O6E2 C6E2 H6EC 109.4 . . ?
O6E2 C6E2 H6ED 109.4 . . ?
C5E2 C6E2 H6EC 109.4 . . ?
C5E2 C6E2 H6ED 109.4 . . ?
H6EC C6E2 H6ED 108.0 . . ?
C1F2 O1F2 C4A2 118.2(4) . . ?
C2F2 O2F2 K3A 130.4(4) . . ?
C2F2 O2F2 K106 110.9(6) . . ?
K106 O2F2 K3A 20.1(5) . . ?
C1F2 O5F2 C5F2 113.7(4) . . ?
O1F2 C1F2 H1F2 109.2 . . ?
O1F2 C1F2 C2F2 108.1(5) . . ?
O5F2 C1F2 O1F2 110.4(5) . . ?
O5F2 C1F2 H1F2 109.2 . . ?
O5F2 C1F2 C2F2 110.8(5) . . ?
C2F2 C1F2 H1F2 109.2 . . ?
O2F2 C2F2 C1F2 111.3(6) . . ?
O2F2 C2F2 H2F2 108.4 . . ?
O2F2 C2F2 C3F2 110.4(5) . . ?
O2F2 C2F2 K106 46.2(5) . . ?
C1F2 C2F2 H2F2 108.4 . . ?
C1F2 C2F2 C3F2 109.8(5) . . ?
C1F2 C2F2 K106 109.8(5) . . ?
C3F2 C2F2 H2F2 108.4 . . ?
C3F2 C2F2 K106 139.7(5) . . ?
K106 C2F2 H2F2 65.3 . . ?
O3F2 C3F2 C2F2 112.8(5) . . ?
O3F2 C3F2 H3F2 108.5 . . ?
O3F2 C3F2 C4F2 107.7(5) . . ?
C2F2 C3F2 H3F2 108.5 . . ?
C4F2 C3F2 C2F2 110.7(5) . . ?
C4F2 C3F2 H3F2 108.5 . . ?
O1E2 C4F2 C3F2 105.6(5) . . ?
O1E2 C4F2 H4F2 109.9 . . ?
O1E2 C4F2 C5F2 109.3(5) . . ?
C3F2 C4F2 H4F2 109.9 . . ?
C3F2 C4F2 C5F2 112.2(5) . . ?
C5F2 C4F2 H4F2 109.9 . . ?
O5F2 C5F2 C4F2 109.6(5) . . ?
O5F2 C5F2 H5F2 109.1 . . ?
O5F2 C5F2 C6F2 106.4(5) . . ?
C4F2 C5F2 H5F2 109.1 . . ?
C6F2 C5F2 C4F2 113.5(5) . . ?
C6F2 C5F2 H5F2 109.1 . . ?
O6F2 C6F2 C5F2 111.2(5) . . ?
O6F2 C6F2 H6FC 109.4 . . ?
O6F2 C6F2 H6FD 109.4 . . ?
C5F2 C6F2 H6FC 109.4 . . ?
C5F2 C6F2 H6FD 109.4 . . ?
H6FC C6F2 H6FD 108.0 . . ?
O2 P1 O1 108.1(3) . . ?
O3 P1 O1 102.7(3) . . ?
O3 P1 O2 113.6(3) . . ?
O3 P1 O4 112.0(4) . . ?
O4 P1 O1 107.3(3) . . ?
O4 P1 O2 112.4(3) . . ?
O6 P2 O5 108.6(4) . . ?
O6 P2 O7 111.5(4) . . ?
O6 P2 O8 111.8(3) . . ?
O7 P2 O5 102.5(3) . . ?
O8 P2 O5 108.0(3) . . ?
O8 P2 O7 113.9(3) . . ?
C1 O1 P1 117.5(4) . . ?
C10 O5 P2 118.5(5) . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
O1 C1 C2 111.4(5) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(6) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.9(6) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C3 116.3(7) . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C4 C5 C6 115.1(6) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 114.8(6) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 107.9 . . ?
C6 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 C6 117.5(7) . . ?
C8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C7 C8 C9 114.9(6) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.4(6) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
O5 C10 C9 112.1(6) . . ?
O5 C10 H10A 109.2 . . ?
O5 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O2B1 K1 O3C1 60.09(15) . . ?
O2B1 K1 O2B2 102.15(17) . 8_765 ?
O2B1 K1 O2E2 66.98(15) . . ?
O2B1 K1 O19W 124.3(3) . 8_765 ?
O2B1 K1 O32W 139.16(18) . 8_765 ?
O2B1 K1 O42W 85.7(3) . . ?
O2B2 K1 O3C1 112.51(15) 8_765 . ?
O2E2 K1 O3C1 65.01(14) . . ?
O2E2 K1 O2B2 168.86(18) . 8_765 ?
O2E2 K1 O32W 77.79(16) . 8_765 ?
O19W K1 O3C1 69.7(3) 8_765 . ?
O19W K1 O2B2 75.2(3) 8_765 8_765 ?
O19W K1 O2E2 112.5(3) 8_765 . ?
O19W K1 O32W 87.4(3) 8_765 8_765 ?
O32W K1 O3C1 122.23(17) 8_765 . ?
O32W K1 O2B2 111.32(18) 8_765 8_765 ?
O42W K1 O3C1 144.9(3) . . ?
O42W K1 O2B2 80.4(3) . 8_765 ?
O42W K1 O2E2 95.9(3) . . ?
O42W K1 O19W 144.5(4) . 8_765 ?
O42W K1 O32W 77.8(3) . 8_765 ?
O2C1 K2 C2C1 23.84(13) . . ?
O2C1 K2 K2 120.89(13) . 8_665 ?
O2C1 K2 O1W 81.04(16) . . ?
O2C1 K2 O3W 131.5(7) . 8_665 ?
O2C1 K2 O18W 91.3(3) . 8_765 ?
C2C1 K2 K2 117.72(14) . 8_665 ?
O1W K2 C2C1 84.38(17) . . ?
O1W K2 K2 157.44(15) . 8_665 ?
O1W K2 O3W 123.1(3) . 8_665 ?
O1W K2 O18W 90.2(5) . 8_765 ?
O2WB K2 O2C1 161.7(6) . . ?
O2WB K2 C2C1 142.1(6) . . ?
O2WB K2 K2 73.8(5) . 8_665 ?
O2WB K2 O1W 85.9(5) . . ?
O2WB K2 O3W 66.7(9) . 8_665 ?
O2WB K2 O5W 107.7(4) . . ?
O2WB K2 O18W 75.9(6) . 8_765 ?
O3W K2 O2C1 81.7(5) . . ?
O3W K2 C2C1 145.7(6) 8_665 . ?
O3W K2 C2C1 73.3(4) . . ?
O3W K2 K2 44.6(3) . 8_665 ?
O3W K2 K2 39.3(3) 8_665 8_665 ?
O3W K2 O1W 156.2(4) . . ?
O3W K2 O2WB 106.6(8) . . ?
O3W K2 O3W 80.7(5) . 8_665 ?
O3W K2 O5W 121.9(8) . . ?
O3W K2 O18W 73.9(9) . 8_765 ?
O3W K2 O18W 125.7(7) 8_665 8_765 ?
O3WB K2 O2C1 91.7(11) . . ?
O3WB K2 C2C1 72.7(12) . . ?
O3WB K2 K2 57.6(15) . 8_665 ?
O3WB K2 O1W 132.7(13) . . ?
O3WB K2 O3W 96.4(15) . 8_665 ?
O3WB K2 O18W 43.0(12) . 8_765 ?
O5W K2 O2C1 80.04(17) . . ?
O5W K2 C2C1 103.39(18) . . ?
O5W K2 K2 105.79(17) . 8_665 ?
O5W K2 O1W 70.7(2) . . ?
O5W K2 O3W 72.0(6) . 8_665 ?
O5W K2 O3WB 153.9(9) . . ?
O5W K2 O18W 160.0(5) . 8_765 ?
O18W K2 C2C1 67.6(3) 8_765 . ?
O18W K2 K2 94.2(5) 8_765 8_665 ?
O2A1 K3A O2A1 122.2(4) . 8_775 ?
O2A1 K3A C2A1 135.5(4) . 8_775 ?
O2A1 K3A C2A1 23.81(15) 8_775 8_775 ?
O2A1 K3A O2F2 58.6(2) . . ?
O2A1 K3A K4 93.94(18) 8_775 . ?
O2A1 K3A K4 102.0(2) . . ?
O2A1 K3A O9W 134.8(3) . 4_565 ?
O2A1 K3A O25W 135.8(4) . 8_775 ?
O2A1 K3A O40W 83.8(6) . . ?
O2A1 K3A K106 77.0(4) . 8_775 ?
O2A1 K3A K106 58.6(4) 8_775 8_775 ?
C2A1 K3A K4 105.93(19) 8_775 . ?
O2F2 K3A O2A1 149.7(3) . 8_775 ?
O2F2 K3A C2A1 131.2(3) . 8_775 ?
O2F2 K3A K4 116.0(3) . . ?
O2F2 K3A O9W 78.6(3) . 4_565 ?
O2F2 K3A O25W 130.5(4) . 8_775 ?
O2F2 K3A O40W 79.9(5) . . ?
O2F2 K3A K106 135.5(4) . 8_775 ?
K3A K3A O2A1 77.0(3) 8_775 . ?
K3A K3A O2A1 54.1(3) 8_775 8_775 ?
K3A K3A C2A1 77.6(3) 8_775 8_775 ?
K3A K3A O2F2 135.4(4) 8_775 . ?
K3A K3A K4 75.00(12) 8_775 . ?
K3A K3A O9W 141.4(4) 8_775 4_565 ?
K3A K3A O25W 84.0(3) 8_775 8_775 ?
K3A K3A O40W 92.0(8) 8_775 . ?
K3A K3A K106 7.7(4) 8_775 8_775 ?
O9W K3A O2A1 87.3(2) 4_565 8_775 ?
O9W K3A C2A1 64.1(2) 4_565 8_775 ?
O9W K3A K4 109.8(3) 4_565 . ?
O9W K3A O25W 82.3(3) 4_565 8_775 ?
O9W K3A K106 144.8(4) 4_565 8_775 ?
O25W K3A O2A1 72.7(3) 8_775 8_775 ?
O25W K3A C2A1 76.1(3) 8_775 8_775 ?
O25W K3A K4 34.1(2) 8_775 . ?
O25W K3A K106 79.2(5) 8_775 8_775 ?
O40W K3A O2A1 70.5(4) . 8_775 ?
O40W K3A C2A1 61.3(4) . 8_775 ?
O40W K3A K4 163.9(6) . . ?
O40W K3A O9W 74.5(8) . 4_565 ?
O40W K3A O25W 137.0(5) . 8_775 ?
O40W K3A K106 99.6(9) . 8_775 ?
K106 K3A O2A1 116.8(14) . . ?
K106 K3A O2A1 120.8(14) . 8_775 ?
K106 K3A C2A1 82.4(4) 8_775 8_775 ?
K106 K3A C2A1 102.3(14) . 8_775 ?
K106 K3A O2F2 64.9(14) . . ?
K106 K3A K3A 152.5(14) . 8_775 ?
K106 K3A K4 78.7(14) . . ?
K106 K3A K4 67.7(4) 8_775 . ?
K106 K3A O9W 44.3(13) . 4_565 ?
K106 K3A O25W 69.5(14) . 8_775 ?
K106 K3A O40W 112.3(16) . . ?
K106 K3A K106 146.0(18) . 8_775 ?
K3A K4 K3A 30.0(2) . 8_775 ?
O10W K4 K3A 45.9(4) 4_565 . ?
O10W K4 K3A 75.3(4) 5_565 . ?
O10W K4 K3A 45.9(4) 5_565 8_775 ?
O10W K4 K3A 75.3(4) 4_565 8_775 ?
O10W K4 O10W 121.1(7) 4_565 5_565 ?
O10W K4 K106 86.5(5) 5_565 . ?
O10W K4 K106 35.1(4) 5_565 8_775 ?
O10W K4 K106 35.1(4) 4_565 . ?
O10W K4 K106 86.5(5) 4_565 8_775 ?
O13W K4 K3A 151.2(4) 1_655 . ?
O13W K4 K3A 151.2(4) 8_765 8_775 ?
O13W K4 K3A 128.1(4) 1_655 8_775 ?
O13W K4 K3A 128.1(4) 8_765 . ?
O13W K4 O10W 150.8(5) 1_655 4_565 ?
O13W K4 O10W 83.5(4) 8_765 4_565 ?
O13W K4 O10W 150.8(5) 8_765 5_565 ?
O13W K4 O10W 83.5(4) 1_655 5_565 ?
O13W K4 O13W 78.8(8) 8_765 1_655 ?
O13W K4 K106 154.7(4) 1_655 . ?
O13W K4 K106 118.5(5) 1_655 8_775 ?
O13W K4 K106 154.7(4) 8_765 8_775 ?
O13W K4 K106 118.5(5) 8_765 . ?
O15W K4 K3A 115.0(3) 1_655 . ?
O15W K4 K3A 124.7(4) 1_655 8_775 ?
O15W K4 K3A 115.0(3) 8_765 8_775 ?
O15W K4 K3A 124.7(4) 8_765 . ?
O15W K4 O10W 111.3(3) 8_765 4_565 ?
O15W K4 O10W 98.1(3) 8_765 5_565 ?
O15W K4 O10W 111.3(3) 1_655 5_565 ?
O15W K4 O10W 98.1(3) 1_655 4_565 ?
O15W K4 O13W 55.4(4) 1_655 1_655 ?
O15W K4 O13W 55.4(4) 8_765 8_765 ?
O15W K4 O13W 77.0(5) 8_765 1_655 ?
O15W K4 O13W 77.0(5) 1_655 8_765 ?
O15W K4 O15W 118.2(7) 8_765 1_655 ?
O15W K4 K106 107.9(4) 8_765 8_775 ?
O15W K4 K106 127.6(4) 8_765 . ?
O15W K4 K106 127.6(4) 1_655 8_775 ?
O15W K4 K106 107.9(4) 1_655 . ?
O25W K4 K3A 36.9(3) . 8_775 ?
O25W K4 K3A 36.9(3) 8_775 . ?
O25W K4 K3A 50.9(3) . . ?
O25W K4 K3A 50.9(3) 8_775 8_775 ?
O25W K4 O10W 56.9(4) 8_775 4_565 ?
O25W K4 O10W 79.5(4) . 4_565 ?
O25W K4 O10W 56.9(4) . 5_565 ?
O25W K4 O10W 79.5(4) 8_775 5_565 ?
O25W K4 O13W 129.6(4) 8_775 8_765 ?
O25W K4 O13W 120.4(4) . 8_765 ?
O25W K4 O13W 129.6(4) . 1_655 ?
O25W K4 O13W 120.4(4) 8_775 1_655 ?
O25W K4 O15W 161.6(5) . 1_655 ?
O25W K4 O15W 161.6(6) 8_775 8_765 ?
O25W K4 O15W 79.1(3) 8_775 1_655 ?
O25W K4 O15W 79.1(3) . 8_765 ?
O25W K4 O25W 84.5(6) . 8_775 ?
O25W K4 K106 60.1(4) 8_775 8_775 ?
O25W K4 K106 60.1(4) . . ?
O25W K4 K106 34.5(4) 8_775 . ?
O25W K4 K106 34.5(4) . 8_775 ?
K106 K4 K3A 11.8(3) . . ?
K106 K4 K3A 11.8(3) 8_775 8_775 ?
K106 K4 K3A 41.7(4) 8_775 . ?
K106 K4 K3A 41.7(4) . 8_775 ?
K106 K4 K106 53.4(6) . 8_775 ?
O2F1 K5A O205 82.4(6) . 8_775 ?
O2F1 K5A K5A 140.4(4) . 8_775 ?
O2F1 K5A O21W 141.4(5) . 8_775 ?
O2A2 K5A O2F1 60.0(2) . . ?
O2A2 K5A O205 88.1(8) . 8_775 ?
O2A2 K5A K5A 81.2(4) . 8_775 ?
O2A2 K5A O21W 138.2(5) . 8_775 ?
O203 K5A O2F1 70(2) 2_654 . ?
O203 K5A O2A2 130(2) 2_654 . ?
O203 K5A O202 62(2) 2_654 8_675 ?
O203 K5A O205 86(2) 2_654 8_775 ?
O203 K5A K5A 148(2) 2_654 8_775 ?
O203 K5A O21W 83(2) 2_654 8_775 ?
O202 K5A O2F1 71.4(11) 8_675 . ?
O202 K5A O2A2 100.1(11) 8_675 . ?
O202 K5A O205 143.1(15) 8_675 8_775 ?
O202 K5A K5A 127.6(11) 8_675 8_775 ?
O202 K5A O21W 71.6(11) 8_675 8_775 ?
K5A K5A O205 89.2(10) 8_775 8_775 ?
O21W K5A O205 123.6(6) 8_775 8_775 ?
O21W K5A K5A 73.7(3) 8_775 8_775 ?
K2 O3W K2 96.2(5) . 8_665 ?
K106 O9W K3A 16.6(5) 2_644 2_644 ?
K106 O10W K4 102.9(6) 2_644 2_644 ?
O30W O11W K12W 102.9(12) 5_465 . ?
O2D1 K12W K4 141.7(3) . 1_455 ?
O2C2 K12W O2D1 59.7(2) . . ?
O2C2 K12W K4 99.6(2) . 1_455 ?
O11W K12W O2D1 60.6(5) . . ?
O11W K12W O2C2 99.9(6) . . ?
O11W K12W K4 96.3(5) . 1_455 ?
O11W K12W K12W 127.9(7) . 8_665 ?
O11W K12W O13W 77.8(7) . . ?
O11W K12W O30W 25.0(6) . 5_465 ?
K12W K12W O2D1 143.74(19) 8_665 . ?
K12W K12W O2C2 132.1(5) 8_665 . ?
K12W K12W K4 74.44(10) 8_665 1_455 ?
K12W K12W O30W 103.2(5) 8_665 5_465 ?
O13W K12W O2D1 108.5(5) . . ?
O13W K12W O2C2 75.8(5) . . ?
O13W K12W K4 33.3(5) . 1_455 ?
O13W K12W K12W 107.7(5) . 8_665 ?
O13W K12W O30W 80.2(5) . 5_465 ?
O30W K12W O2D1 82.3(4) 5_465 . ?
O30W K12W O2C2 124.0(4) 5_465 . ?
O30W K12W K4 85.4(3) 5_465 1_455 ?
K12W O13W K4 122.8(7) . 1_455 ?
O5A2 K14W C1A2 24.07(16) 6_645 6_645 ?
O5A2 K14W C2A2 42.58(18) 6_645 6_645 ?
O5A2 K14W O5D2 87.1(3) 6_645 . ?
O5A2 K14W C6D2 126.7(4) 6_645 . ?
C1A2 K14W C6D2 142.8(4) 6_645 . ?
C2A2 K14W C1A2 25.42(16) 6_645 6_645 ?
C2A2 K14W C6D2 168.2(4) 6_645 . ?
O5D2 K14W C1A2 108.0(4) . 6_645 ?
O5D2 K14W C2A2 129.5(4) . 6_645 ?
O5D2 K14W C6D2 40.97(17) . . ?
O6D2 K14W O5A2 130.5(4) . 6_645 ?
O6D2 K14W C1A2 135.5(4) . 6_645 ?
O6D2 K14W C2A2 154.8(5) . 6_645 ?
O6D2 K14W O5D2 55.6(2) . . ?
O6D2 K14W C6D2 21.37(18) . . ?
O6D2 K14W O206 115.5(6) . 4_465 ?
O6D2 K14W O8W 119.9(5) . 8_665 ?
O206 K14W O5A2 103.9(6) 4_465 6_645 ?
O206 K14W C1A2 82.9(5) 4_465 6_645 ?
O206 K14W C2A2 61.4(5) 4_465 6_645 ?
O206 K14W O5D2 168.9(6) 4_465 . ?
O206 K14W C6D2 128.4(6) 4_465 . ?
O8W K14W O5A2 90.8(4) 8_665 6_645 ?
O8W K14W C1A2 100.8(4) 8_665 6_645 ?
O8W K14W C2A2 85.3(5) 8_665 6_645 ?
O8W K14W O5D2 93.9(6) 8_665 . ?
O8W K14W C6D2 101.3(5) 8_665 . ?
O8W K14W O206 85.4(8) 8_665 4_465 ?
O53W O19W K1 12.1(6) 8_675 8_675 ?
K102 O21W K5A 23.5(3) 8_775 8_775 ?
K102 O21W K5A 41.9(4) . 8_775 ?
K102 O21W K102 18.3(4) 8_775 . ?
K4 O25W K3A 109.0(4) . 8_775 ?
K4 O25W K106 111.3(6) . 8_775 ?
K101 O25W K106 44.4(5) . 8_775 ?
K106 O25W K3A 18.7(4) 8_775 8_775 ?
O11W O30W K12W 52.1(9) 5_565 5_565 ?
K0AA O32W K1 34.08(13) 8_675 8_675 ?
O2A1 K101 O2A1 126.5(7) . 8_775 ?
O25W K101 O2A1 82.5(3) . . ?
O25W K101 O2A1 82.5(3) 8_775 8_775 ?
O25W K101 O2A1 140.8(4) . 8_775 ?
O25W K101 O2A1 140.8(4) 8_775 . ?
O25W K101 O25W 88.4(7) . 8_775 ?
K106 K101 O2A1 97.9(7) . 8_775 ?
K106 K101 O2A1 97.9(7) 8_775 . ?
K106 K101 O2A1 78.8(6) . . ?
K106 K101 O2A1 78.8(6) 8_775 8_775 ?
K106 K101 O25W 114.9(8) . . ?
K106 K101 O25W 114.9(8) 8_775 8_775 ?
K106 K101 O25W 70.7(7) 8_775 . ?
K106 K101 O25W 70.7(7) . 8_775 ?
K106 K101 K106 172.7(16) . 8_775 ?
O2A2 K102 O2A2 130.4(7) . 8_775 ?
O21W K102 O2A2 147.9(8) 8_775 . ?
O21W K102 O2A2 81.4(4) 8_775 8_775 ?
O21W K102 O2A2 79.2(4) . . ?
O21W K102 O2A2 121.0(5) . 8_775 ?
O21W K102 O21W 88.1(9) 8_775 . ?
K102 K102 O2A2 93.3(13) 8_775 . ?
K102 K102 O21W 104.4(10) 8_775 8_775 ?
K102 K102 O21W 57.2(8) 8_775 . ?
O2A1 K106 C2F2 76.3(5) . . ?
O2A1 K106 K3A 58.1(4) . 8_775 ?
O2A1 K106 K4 95.4(5) . . ?
O2A1 K106 K106 59.6(5) . 8_775 ?
O2F2 K106 O2A1 53.9(4) . . ?
O2F2 K106 C2F2 22.8(3) . . ?
O2F2 K106 K3A 110.7(7) . 8_775 ?
O2F2 K106 K4 125.9(7) . . ?
O2F2 K106 O10W 98.1(8) . 4_565 ?
O2F2 K106 O25W 159.0(9) . 8_775 ?
O2F2 K106 K106 113.3(8) . 8_775 ?
C2F2 K106 K3A 133.6(7) . 8_775 ?
C2F2 K106 K4 126.5(6) . . ?
C2F2 K106 K106 136.0(8) . 8_775 ?
K3A K106 O2A1 47.5(12) . . ?
K3A K106 O2F2 95.0(15) . . ?
K3A K106 C2F2 117.2(16) . . ?
K3A K106 K3A 19.8(10) . 8_775 ?
K3A K106 K4 89.5(15) . . ?
K3A K106 K4 70.6(5) 8_775 . ?
K3A K106 O9W 119.1(17) . 4_565 ?
K3A K106 O10W 126.1(17) . 4_565 ?
K3A K106 O25W 91.7(15) . 8_775 ?
K3A K106 K106 26.6(14) . 8_775 ?
K3A K106 K106 7.4(4) 8_775 8_775 ?
O9W K106 O2A1 136.3(9) 4_565 . ?
O9W K106 O2F2 95.9(8) 4_565 . ?
O9W K106 C2F2 80.3(6) 4_565 . ?
O9W K106 K3A 126.3(8) 4_565 8_775 ?
O9W K106 K4 128.0(7) 4_565 . ?
O9W K106 O10W 111.2(9) 4_565 4_565 ?
O9W K106 O25W 98.0(8) 4_565 8_775 ?
O9W K106 K106 131.2(9) 4_565 8_775 ?
O10W K106 O2A1 104.5(7) 4_565 . ?
O10W K106 C2F2 88.2(7) 4_565 . ?
O10W K106 K3A 110.1(8) 4_565 8_775 ?
O10W K106 K4 42.0(4) 4_565 . ?
O10W K106 O25W 62.3(6) 4_565 8_775 ?
O10W K106 K106 102.6(6) 4_565 8_775 ?
O25W K106 O2A1 120.9(8) 8_775 . ?
O25W K106 C2F2 147.9(8) 8_775 . ?
O25W K106 K3A 72.8(6) 8_775 8_775 ?
O25W K106 K4 34.2(3) 8_775 . ?
O25W K106 K106 67.7(5) 8_775 8_775 ?
K101 K106 O2A1 61.2(6) . . ?
K101 K106 O2F2 115.1(10) . . ?
K101 K106 C2F2 137.4(9) . . ?
K101 K106 O9W 132.9(11) . 4_565 ?
K101 K106 K106 3.6(8) . 8_775 ?
K106 K106 K4 63.3(3) 8_775 . ?
O2B1 K0AA O2E1 132.80(19) . 8_765 ?
O2B1 K0AA O33W 76.6(2) . 8_765 ?
O2B1 K0AA O53W 75.4(3) . . ?
O2E2 K0AA O2B1 63.25(15) . . ?
O2E2 K0AA O2E1 152.34(19) . 8_765 ?
O2E2 K0AA O33W 131.2(2) . 8_765 ?
O2E2 K0AA O53W 79.1(3) . . ?
O27W K0AA O2B1 96.5(2) . . ?
O27W K0AA O2E1 114.1(2) . 8_765 ?
O27W K0AA O2E2 80.6(2) . . ?
O27W K0AA O32W 104.6(2) . 8_765 ?
O27W K0AA O33W 77.6(2) . 8_765 ?
O27W K0AA O53W 159.7(4) . . ?
O32W K0AA O2B1 130.1(2) 8_765 . ?
O32W K0AA O2E1 77.36(17) 8_765 8_765 ?
O32W K0AA O2E2 76.20(17) 8_765 . ?
O32W K0AA O33W 151.7(2) 8_765 8_765 ?
O32W K0AA O53W 69.2(3) 8_765 . ?
O33W K0AA O2E1 76.2(2) 8_765 8_765 ?
O53W K0AA O2E1 84.1(3) . 8_765 ?
O19W O53W K0AA 155.8(9) 8_765 . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(2)
2 0.06(2)

