# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_bn00611
_database_code_depnum_ccdc_archive 'CCDC 2330417'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H68 Li2 O5 P2'
_chemical_formula_sum            'C48 H68 Li2 O5 P2'
_chemical_formula_weight         800.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9740(14)
_cell_length_b                   11.1322(14)
_cell_length_c                   19.511(3)
_cell_angle_alpha                105.308(4)
_cell_angle_beta                 97.164(4)
_cell_angle_gamma                91.535(3)
_cell_volume                     2276.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.081
_cell_measurement_theta_min      2.185
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.9247.
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    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.166
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9115
_reflns_number_total             13444
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         13444
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+1.1234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C44A \\sim O4-C44B
 with sigma of 0.02
 C42-C43A \\sim C42-C43B
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 O4-C43A \\sim O4-C43B
 with sigma of 0.04
 C42-C44A \\sim C42-C44B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C43A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43B, C44B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=
 Sof(H44D)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C42(H42C,H42D), C43A(H43A,H43B), C44A(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C43B(H43C,
 H43D), C44B(H44C,H44D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30(H30), C32(H32)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_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
P1 P 0.37829(4) 0.44962(4) 0.73205(2) 0.01785(10) Uani 1 1 d . . . . .
P2 P 0.73908(4) 0.09891(4) 0.73417(2) 0.01878(10) Uani 1 1 d . . . . .
O1 O 0.49754(11) 0.37475(11) 0.73174(6) 0.0211(2) Uani 1 1 d . . . . .
O2 O 0.68223(11) 0.22406(11) 0.77142(7) 0.0224(3) Uani 1 1 d . . . . .
O3 O 0.40176(11) 0.08652(11) 0.68662(7) 0.0273(3) Uani 1 1 d . . . . .
O4 O 0.44006(12) 0.22985(13) 0.84910(7) 0.0291(3) Uani 1 1 d D . . . .
O5 O 0.76442(11) 0.52229(12) 0.79702(7) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.43869(15) 0.61497(15) 0.77720(9) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.40475(15) 0.67197(16) 0.84538(9) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.45719(16) 0.78967(16) 0.88467(9) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.433500 0.826315 0.930437 0.027 Uiso 1 1 calc R U . . .
C4 C 0.54261(16) 0.85473(16) 0.85912(9) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.57531(16) 0.79855(16) 0.79168(9) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.633742 0.841510 0.773184 0.027 Uiso 1 1 calc R U . . .
C6 C 0.52526(15) 0.68169(15) 0.75055(9) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.31111(17) 0.61128(18) 0.87880(10) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.227923 0.622167 0.857364 0.043 Uiso 1 1 calc R U . . .
H7B H 0.320791 0.650407 0.930587 0.043 Uiso 1 1 calc R U . . .
H7C H 0.324104 0.522042 0.870039 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5988(2) 0.98177(17) 0.90125(11) 0.0332(4) Uani 1 1 d . . . . .
H8A H 0.569142 1.044338 0.877101 0.050 Uiso 1 1 calc R U . . .
H8B H 0.688639 0.981718 0.904444 0.050 Uiso 1 1 calc R U . . .
H8C H 0.575210 1.001896 0.949623 0.050 Uiso 1 1 calc R U . . .
C9 C 0.56661(17) 0.63194(17) 0.67806(9) 0.0250(4) Uani 1 1 d . . . . .
H9A H 0.587462 0.545020 0.671921 0.038 Uiso 1 1 calc R U . . .
H9B H 0.639154 0.682258 0.674693 0.038 Uiso 1 1 calc R U . . .
H9C H 0.500101 0.636190 0.640433 0.038 Uiso 1 1 calc R U . . .
C10 C 0.32825(14) 0.46167(14) 0.63945(9) 0.0172(3) Uani 1 1 d . . . . .
C11 C 0.22684(15) 0.53509(15) 0.63215(9) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.18059(15) 0.54998(16) 0.56518(9) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.113378 0.601096 0.561760 0.025 Uiso 1 1 calc R U . . .
C13 C 0.22983(16) 0.49230(16) 0.50319(9) 0.0226(3) Uani 1 1 d . . . . .
C14 C 0.32534(16) 0.41490(16) 0.51017(9) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.358455 0.372298 0.468323 0.027 Uiso 1 1 calc R U . . .
C15 C 0.37474(15) 0.39705(15) 0.57609(9) 0.0201(3) Uani 1 1 d . . . . .
C16 C 0.16421(16) 0.59845(16) 0.69573(9) 0.0224(3) Uani 1 1 d . . . . .
H16A H 0.149576 0.539112 0.723485 0.034 Uiso 1 1 calc R U . . .
H16B H 0.085479 0.627439 0.678736 0.034 Uiso 1 1 calc R U . . .
H16C H 0.216958 0.669879 0.726169 0.034 Uiso 1 1 calc R U . . .
C17 C 0.17926(18) 0.5100(2) 0.43123(10) 0.0317(4) Uani 1 1 d . . . . .
H17A H 0.090459 0.519516 0.429165 0.048 Uiso 1 1 calc R U . . .
H17B H 0.194723 0.437136 0.393124 0.048 Uiso 1 1 calc R U . . .
H17C H 0.219751 0.584960 0.424666 0.048 Uiso 1 1 calc R U . . .
C18 C 0.47774(17) 0.30887(17) 0.57424(10) 0.0268(4) Uani 1 1 d . . . . .
H18A H 0.556107 0.356912 0.594414 0.040 Uiso 1 1 calc R U . . .
H18B H 0.481643 0.261846 0.524522 0.040 Uiso 1 1 calc R U . . .
H18C H 0.462109 0.250775 0.602600 0.040 Uiso 1 1 calc R U . . .
C19 C 0.83295(15) 0.14410(15) 0.66999(9) 0.0194(3) Uani 1 1 d . . . . .
C20 C 0.79031(16) 0.09478(16) 0.59616(10) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.85831(18) 0.11985(17) 0.54507(10) 0.0269(4) Uani 1 1 d . . . . .
H21 H 0.828813 0.084976 0.495664 0.032 Uiso 1 1 calc R U . . .
C22 C 0.96749(17) 0.19390(16) 0.56387(10) 0.0244(4) Uani 1 1 d . . . . .
C23 C 1.00605(16) 0.24748(16) 0.63667(10) 0.0224(3) Uani 1 1 d . . . . .
H23 H 1.078388 0.301713 0.650770 0.027 Uiso 1 1 calc R U . . .
C24 C 0.94137(15) 0.22375(15) 0.68960(9) 0.0203(3) Uani 1 1 d . . . . .
C25 C 0.67188(19) 0.0131(2) 0.56923(10) 0.0332(4) Uani 1 1 d . . . . .
H25A H 0.651243 0.001150 0.517442 0.050 Uiso 1 1 calc R U . . .
H25B H 0.605121 0.053480 0.593806 0.050 Uiso 1 1 calc R U . . .
H25C H 0.682862 -0.068141 0.579067 0.050 Uiso 1 1 calc R U . . .
C26 C 1.04268(19) 0.21499(19) 0.50789(11) 0.0322(4) Uani 1 1 d . . . . .
H26A H 1.095409 0.291892 0.527805 0.048 Uiso 1 1 calc R U . . .
H26B H 0.987472 0.222443 0.465888 0.048 Uiso 1 1 calc R U . . .
H26C H 1.093986 0.144324 0.493643 0.048 Uiso 1 1 calc R U . . .
C27 C 0.99359(17) 0.28479(17) 0.76681(10) 0.0253(4) Uani 1 1 d . . . . .
H27A H 1.035626 0.223310 0.787492 0.038 Uiso 1 1 calc R U . . .
H27B H 0.926682 0.316700 0.794096 0.038 Uiso 1 1 calc R U . . .
H27C H 1.052347 0.353965 0.768920 0.038 Uiso 1 1 calc R U . . .
C28 C 0.86492(15) 0.06231(15) 0.79731(9) 0.0176(3) Uani 1 1 d . . . . .
C29 C 0.92765(15) -0.04547(15) 0.76770(9) 0.0195(3) Uani 1 1 d . . . . .
C30 C 1.02313(16) -0.08274(16) 0.80979(10) 0.0235(4) Uani 1 1 d . . . . .
H30 H 1.066861 -0.152307 0.788486 0.028 Uiso 1 1 calc R U . . .
C31 C 1.05679(16) -0.02186(17) 0.88188(10) 0.0238(4) Uani 1 1 d . . . . .
C32 C 0.99019(16) 0.07880(16) 0.91169(9) 0.0229(3) Uani 1 1 d . . . . .
H32 H 1.009217 0.119353 0.961432 0.027 Uiso 1 1 calc R U . . .
C33 C 0.89610(15) 0.12247(16) 0.87099(9) 0.0204(3) Uani 1 1 d . . . . .
C34 C 0.89499(17) -0.12201(16) 0.69076(10) 0.0249(4) Uani 1 1 d . . . . .
H34A H 0.805758 -0.140527 0.680092 0.037 Uiso 1 1 calc R U . . .
H34B H 0.936659 -0.200263 0.683566 0.037 Uiso 1 1 calc R U . . .
H34C H 0.921365 -0.074900 0.658695 0.037 Uiso 1 1 calc R U . . .
C35 C 1.16109(18) -0.0633(2) 0.92646(11) 0.0351(5) Uani 1 1 d . . . . .
H35A H 1.233515 -0.072984 0.901205 0.053 Uiso 1 1 calc R U . . .
H35B H 1.136544 -0.143333 0.934420 0.053 Uiso 1 1 calc R U . . .
H35C H 1.181029 -0.000641 0.972757 0.053 Uiso 1 1 calc R U . . .
C36 C 0.83583(18) 0.23677(17) 0.91025(10) 0.0281(4) Uani 1 1 d . . . . .
H36A H 0.826259 0.230915 0.958559 0.042 Uiso 1 1 calc R U . . .
H36B H 0.754803 0.241380 0.883880 0.042 Uiso 1 1 calc R U . . .
H36C H 0.887497 0.311871 0.913690 0.042 Uiso 1 1 calc R U . . .
C37 C 0.27859(17) 0.11080(18) 0.66193(12) 0.0322(4) Uani 1 1 d . . . . .
H37A H 0.271582 0.115262 0.611590 0.039 Uiso 1 1 calc R U . . .
H37B H 0.254785 0.190719 0.692070 0.039 Uiso 1 1 calc R U . . .
C38 C 0.19708(19) 0.0025(2) 0.66785(12) 0.0380(5) Uani 1 1 d . . . . .
H38A H 0.157274 0.025683 0.711947 0.046 Uiso 1 1 calc R U . . .
H38B H 0.132629 -0.024760 0.625710 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2857(2) -0.0986(2) 0.67057(19) 0.0616(8) Uani 1 1 d . . . . .
H39A H 0.286688 -0.122601 0.716019 0.074 Uiso 1 1 calc R U . . .
H39B H 0.261347 -0.173554 0.630004 0.074 Uiso 1 1 calc R U . . .
C40 C 0.4058(2) -0.0462(2) 0.66581(19) 0.0589(8) Uani 1 1 d . . . . .
H40A H 0.469965 -0.072890 0.698059 0.071 Uiso 1 1 calc R U . . .
H40B H 0.425250 -0.074957 0.616109 0.071 Uiso 1 1 calc R U . . .
C41 C 0.48811(19) 0.3283(2) 0.91085(11) 0.0379(5) Uani 1 1 d . . . . .
H41A H 0.500127 0.407025 0.897350 0.045 Uiso 1 1 calc R U . . .
H41B H 0.568355 0.307444 0.932684 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3949(2) 0.3423(2) 0.96351(12) 0.0423(5) Uani 1 1 d D . . . .
H42A H 0.436345 0.361867 1.013586 0.051 Uiso 0.560(7) 1 calc R U P A 1
H42B H 0.338693 0.408572 0.958720 0.051 Uiso 0.560(7) 1 calc R U P A 1
H42C H 0.386683 0.431282 0.987652 0.051 Uiso 0.440(7) 1 calc R U P A 2
H42D H 0.418611 0.297525 1.000282 0.051 Uiso 0.440(7) 1 calc R U P A 2
C43A C 0.3282(4) 0.2183(4) 0.9420(2) 0.0368(12) Uani 0.560(7) 1 d D . P A 1
H43A H 0.242772 0.224546 0.953434 0.044 Uiso 0.560(7) 1 calc R U P A 1
H43B H 0.370498 0.160422 0.966411 0.044 Uiso 0.560(7) 1 calc R U P A 1
C44A C 0.3299(7) 0.1760(7) 0.8628(3) 0.0347(14) Uani 0.560(7) 1 d D . P A 1
H44A H 0.328587 0.083776 0.846558 0.042 Uiso 0.560(7) 1 calc R U P A 1
H44B H 0.257256 0.203911 0.837138 0.042 Uiso 0.560(7) 1 calc R U P A 1
C45 C 0.74756(18) 0.5788(2) 0.87070(11) 0.0321(4) Uani 1 1 d . . . . .
H45A H 0.745690 0.514807 0.897529 0.039 Uiso 1 1 calc R U . . .
H45B H 0.669616 0.621499 0.872986 0.039 Uiso 1 1 calc R U . . .
C46 C 0.8574(2) 0.6722(2) 0.90176(13) 0.0486(6) Uani 1 1 d . . . . .
H46A H 0.835492 0.757815 0.901613 0.058 Uiso 1 1 calc R U . . .
H46B H 0.888567 0.671131 0.951440 0.058 Uiso 1 1 calc R U . . .
C47 C 0.95168(19) 0.6269(2) 0.85171(12) 0.0374(5) Uani 1 1 d . . . . .
H47A H 1.011041 0.695555 0.851832 0.045 Uiso 1 1 calc R U . . .
H47B H 0.997019 0.558386 0.864379 0.045 Uiso 1 1 calc R U . . .
C48 C 0.87058(17) 0.5818(2) 0.78068(11) 0.0321(4) Uani 1 1 d . . . . .
H48A H 0.847345 0.652536 0.760893 0.039 Uiso 1 1 calc R U . . .
H48B H 0.912614 0.521915 0.745606 0.039 Uiso 1 1 calc R U . . .
Li1 Li 0.5054(3) 0.2198(3) 0.75725(16) 0.0228(6) Uani 1 1 d . . . . .
Li2 Li 0.6648(3) 0.3746(3) 0.74929(17) 0.0258(6) Uani 1 1 d . . . . .
C43B C 0.2755(5) 0.2833(6) 0.9157(3) 0.048(2) Uani 0.440(7) 1 d D . P A 2
H43C H 0.229228 0.232845 0.939848 0.057 Uiso 0.440(7) 1 calc R U P A 2
H43D H 0.222932 0.348847 0.905152 0.057 Uiso 0.440(7) 1 calc R U P A 2
C44B C 0.3103(9) 0.2053(12) 0.8504(5) 0.065(4) Uani 0.440(7) 1 d D . P A 2
H44C H 0.261529 0.223213 0.808457 0.078 Uiso 0.440(7) 1 calc R U P A 2
H44D H 0.293650 0.116391 0.848057 0.078 Uiso 0.440(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.5701(12) . ?
P1 C1 1.8805(17) . ?
P1 C10 1.8624(17) . ?
P1 Li1 3.069(3) . ?
P2 O2 1.5759(12) . ?
P2 C19 1.8733(17) . ?
P2 C28 1.8605(17) . ?
P2 Li1 2.957(3) . ?
O1 Li1 1.918(3) . ?
O1 Li2 1.824(3) . ?
O2 Li1 1.923(3) . ?
O2 Li2 1.847(3) . ?
O3 C37 1.435(2) . ?
O3 C40 1.428(2) . ?
O3 Li1 1.958(3) . ?
O4 C41 1.430(2) . ?
O4 C44A 1.421(7) . ?
O4 Li1 1.990(3) . ?
O4 C44B 1.447(10) . ?
O5 C45 1.446(2) . ?
O5 C48 1.436(2) . ?
O5 Li2 1.899(3) . ?
C1 C2 1.415(2) . ?
C1 C6 1.419(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.517(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 C5 1.395(2) . ?
C4 C8 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 C9 1.508(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.413(2) . ?
C10 C15 1.419(2) . ?
C11 C12 1.395(2) . ?
C11 C16 1.512(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 C14 1.391(2) . ?
C13 C17 1.509(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(2) . ?
C15 C18 1.514(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.413(2) . ?
C19 C24 1.414(2) . ?
C20 C21 1.396(3) . ?
C20 C25 1.519(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 C23 1.393(3) . ?
C22 C26 1.510(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(2) . ?
C24 C27 1.511(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.423(2) . ?
C28 C33 1.410(2) . ?
C29 C30 1.390(2) . ?
C29 C34 1.511(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 C32 1.391(2) . ?
C31 C35 1.507(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(2) . ?
C33 C36 1.517(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.515(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.451(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43A 1.477(5) . ?
C42 C43B 1.531(6) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.495(7) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.505(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.441(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 103.08(7) . . ?
O1 P1 C10 108.73(7) . . ?
O1 P1 Li1 31.66(7) . . ?
C1 P1 Li1 123.82(8) . . ?
C10 P1 C1 100.32(7) . . ?
C10 P1 Li1 120.84(8) . . ?
O2 P2 C19 103.89(7) . . ?
O2 P2 C28 109.87(7) . . ?
O2 P2 Li1 36.11(7) . . ?
C19 P2 Li1 118.04(8) . . ?
C28 P2 C19 99.47(7) . . ?
C28 P2 Li1 132.07(8) . . ?
P1 O1 Li1 122.89(11) . . ?
P1 O1 Li2 149.30(13) . . ?
Li2 O1 Li1 82.52(14) . . ?
P2 O2 Li1 115.00(12) . . ?
P2 O2 Li2 133.32(12) . . ?
Li2 O2 Li1 81.82(14) . . ?
C37 O3 Li1 119.04(14) . . ?
C40 O3 C37 105.33(15) . . ?
C40 O3 Li1 133.12(17) . . ?
C41 O4 Li1 118.54(15) . . ?
C41 O4 C44B 109.2(4) . . ?
C44A O4 C41 108.7(3) . . ?
C44A O4 Li1 130.7(3) . . ?
C44B O4 Li1 121.1(4) . . ?
C45 O5 Li2 116.06(15) . . ?
C48 O5 C45 109.36(14) . . ?
C48 O5 Li2 133.58(15) . . ?
C2 C1 P1 117.71(12) . . ?
C2 C1 C6 117.87(15) . . ?
C6 C1 P1 124.14(12) . . ?
C1 C2 C7 122.76(16) . . ?
C3 C2 C1 120.09(15) . . ?
C3 C2 C7 117.15(15) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.23(16) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.51(16) . . ?
C3 C4 C8 122.30(17) . . ?
C5 C4 C8 120.19(17) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.26(16) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C9 122.78(15) . . ?
C5 C6 C1 120.03(15) . . ?
C5 C6 C9 117.19(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 115.38(12) . . ?
C11 C10 C15 117.79(15) . . ?
C15 C10 P1 126.60(12) . . ?
C10 C11 C16 121.61(15) . . ?
C12 C11 C10 120.49(15) . . ?
C12 C11 C16 117.90(14) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.08(15) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C17 121.42(16) . . ?
C14 C13 C12 117.10(16) . . ?
C14 C13 C17 121.46(16) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.87(16) . . ?
C15 C14 H14 118.6 . . ?
C10 C15 C18 124.32(15) . . ?
C14 C15 C10 119.48(15) . . ?
C14 C15 C18 116.19(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 116.70(13) . . ?
C20 C19 C24 117.99(15) . . ?
C24 C19 P2 125.31(13) . . ?
C19 C20 C25 122.33(16) . . ?
C21 C20 C19 119.97(16) . . ?
C21 C20 C25 117.69(16) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.36(17) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 117.49(16) . . ?
C21 C22 C26 121.53(17) . . ?
C23 C22 C26 120.97(17) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.93(16) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C27 122.68(15) . . ?
C23 C24 C19 120.13(16) . . ?
C23 C24 C27 117.18(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P2 114.59(12) . . ?
C33 C28 P2 127.19(12) . . ?
C33 C28 C29 117.97(15) . . ?
C28 C29 C34 122.17(15) . . ?
C30 C29 C28 119.96(16) . . ?
C30 C29 C34 117.87(15) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.30(16) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.48(16) . . ?
C30 C31 C35 121.46(17) . . ?
C32 C31 C35 121.06(17) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.33(16) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C36 123.96(15) . . ?
C32 C33 C28 119.78(15) . . ?
C32 C33 C36 116.24(15) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 110.6 . . ?
O3 C37 H37B 110.6 . . ?
O3 C37 C38 105.84(16) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 C37 103.61(17) . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 106.12(19) . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
O3 C40 C39 107.5(2) . . ?
O3 C40 H40A 110.2 . . ?
O3 C40 H40B 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O4 C41 H41A 110.3 . . ?
O4 C41 H41B 110.3 . . ?
O4 C41 C42 107.04(17) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C41 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C41 C42 H42C 111.1 . . ?
C41 C42 H42D 111.1 . . ?
C41 C42 C43B 103.2(2) . . ?
H42A C42 H42B 109.1 . . ?
H42C C42 H42D 109.1 . . ?
C43A C42 C41 102.9(2) . . ?
C43A C42 H42A 111.2 . . ?
C43A C42 H42B 111.2 . . ?
C43B C42 H42C 111.1 . . ?
C43B C42 H42D 111.1 . . ?
C42 C43A H43A 111.0 . . ?
C42 C43A H43B 111.0 . . ?
C42 C43A C44A 103.6(4) . . ?
H43A C43A H43B 109.0 . . ?
C44A C43A H43A 111.0 . . ?
C44A C43A H43B 111.0 . . ?
O4 C44A C43A 106.8(4) . . ?
O4 C44A H44A 110.4 . . ?
O4 C44A H44B 110.4 . . ?
C43A C44A H44A 110.4 . . ?
C43A C44A H44B 110.4 . . ?
H44A C44A H44B 108.6 . . ?
O5 C45 H45A 110.6 . . ?
O5 C45 H45B 110.6 . . ?
O5 C45 C46 105.52(16) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.0 . . ?
C47 C46 C45 103.43(17) . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C46 C47 H47A 111.5 . . ?
C46 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
C48 C47 C46 101.23(17) . . ?
C48 C47 H47A 111.5 . . ?
C48 C47 H47B 111.5 . . ?
O5 C48 C47 104.19(16) . . ?
O5 C48 H48A 110.9 . . ?
O5 C48 H48B 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
P2 Li1 P1 138.71(10) . . ?
O1 Li1 P1 25.45(6) . . ?
O1 Li1 P2 113.47(13) . . ?
O1 Li1 O2 94.82(14) . . ?
O1 Li1 O3 111.54(15) . . ?
O1 Li1 O4 112.01(16) . . ?
O1 Li1 Li2 47.10(10) . . ?
O2 Li1 P1 119.08(13) . . ?
O2 Li1 P2 28.89(6) . . ?
O2 Li1 O3 123.56(17) . . ?
O2 Li1 O4 110.43(15) . . ?
O2 Li1 Li2 47.75(10) . . ?
O3 Li1 P1 100.36(12) . . ?
O3 Li1 P2 95.23(12) . . ?
O3 Li1 O4 104.42(15) . . ?
O3 Li1 Li2 134.11(17) . . ?
O4 Li1 P1 94.41(11) . . ?
O4 Li1 P2 118.35(13) . . ?
O4 Li1 Li2 120.97(16) . . ?
Li2 Li1 P1 71.56(10) . . ?
Li2 Li1 P2 70.17(10) . . ?
O1 Li2 O2 100.77(15) . . ?
O1 Li2 O5 121.95(17) . . ?
O1 Li2 Li1 50.38(11) . . ?
O2 Li2 O5 123.97(18) . . ?
O2 Li2 Li1 50.43(11) . . ?
O5 Li2 Li1 147.03(18) . . ?
C42 C43B H43C 110.4 . . ?
C42 C43B H43D 110.4 . . ?
H43C C43B H43D 108.6 . . ?
C44B C43B C42 106.7(5) . . ?
C44B C43B H43C 110.4 . . ?
C44B C43B H43D 110.4 . . ?
O4 C44B H44C 109.9 . . ?
O4 C44B H44D 109.9 . . ?
C43B C44B O4 109.1(7) . . ?
C43B C44B H44C 109.9 . . ?
C43B C44B H44D 109.9 . . ?
H44C C44B H44D 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O1 Li2 O2 150.35(17) . . . . ?
P1 O1 Li2 O5 8.3(4) . . . . ?
P1 O1 Li2 Li1 148.4(3) . . . . ?
P1 C1 C2 C3 173.25(12) . . . . ?
P1 C1 C2 C7 -7.4(2) . . . . ?
P1 C1 C6 C5 -172.66(13) . . . . ?
P1 C1 C6 C9 7.7(2) . . . . ?
P1 C10 C11 C12 -179.46(12) . . . . ?
P1 C10 C11 C16 -0.2(2) . . . . ?
P1 C10 C15 C14 178.80(13) . . . . ?
P1 C10 C15 C18 -2.0(2) . . . . ?
P2 O2 Li2 O1 114.86(15) . . . . ?
P2 O2 Li2 O5 -104.1(2) . . . . ?
P2 O2 Li2 Li1 116.83(17) . . . . ?
P2 C19 C20 C21 -177.18(13) . . . . ?
P2 C19 C20 C25 2.3(2) . . . . ?
P2 C19 C24 C23 177.87(13) . . . . ?
P2 C19 C24 C27 -1.2(2) . . . . ?
P2 C28 C29 C30 -179.66(13) . . . . ?
P2 C28 C29 C34 0.9(2) . . . . ?
P2 C28 C33 C32 176.79(13) . . . . ?
P2 C28 C33 C36 -5.0(3) . . . . ?
O1 P1 C1 C2 -112.89(13) . . . . ?
O1 P1 C1 C6 60.75(15) . . . . ?
O1 P1 C10 C11 -175.37(11) . . . . ?
O1 P1 C10 C15 10.21(16) . . . . ?
O2 P2 C19 C20 -111.44(13) . . . . ?
O2 P2 C19 C24 67.98(15) . . . . ?
O2 P2 C28 C29 -176.57(11) . . . . ?
O2 P2 C28 C33 9.31(17) . . . . ?
O3 C37 C38 C39 -19.8(2) . . . . ?
O4 C41 C42 C43A 23.7(3) . . . . ?
O4 C41 C42 C43B -21.4(4) . . . . ?
O5 C45 C46 C47 -20.6(2) . . . . ?
C1 P1 O1 Li1 135.39(14) . . . . ?
C1 P1 O1 Li2 -6.4(3) . . . . ?
C1 P1 C10 C11 -67.63(13) . . . . ?
C1 P1 C10 C15 117.95(15) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
C2 C1 C6 C9 -178.71(15) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 C4 C8 179.74(17) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C9 179.07(16) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C6 C1 C2 C7 178.60(16) . . . . ?
C7 C2 C3 C4 -179.17(16) . . . . ?
C8 C4 C5 C6 -179.57(17) . . . . ?
C10 P1 O1 Li1 -118.77(14) . . . . ?
C10 P1 O1 Li2 99.5(3) . . . . ?
C10 P1 C1 C2 134.94(13) . . . . ?
C10 P1 C1 C6 -51.43(15) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C10 C15 C14 4.5(2) . . . . ?
C11 C10 C15 C18 -176.29(16) . . . . ?
C11 C12 C13 C14 2.1(3) . . . . ?
C11 C12 C13 C17 -179.60(17) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C13 C14 C15 C10 -1.2(3) . . . . ?
C13 C14 C15 C18 179.51(16) . . . . ?
C15 C10 C11 C12 -4.5(2) . . . . ?
C15 C10 C11 C16 174.75(15) . . . . ?
C16 C11 C12 C13 -178.09(16) . . . . ?
C17 C13 C14 C15 179.61(17) . . . . ?
C19 P2 O2 Li1 118.85(13) . . . . ?
C19 P2 O2 Li2 15.91(18) . . . . ?
C19 P2 C28 C29 -67.96(13) . . . . ?
C19 P2 C28 C33 117.92(15) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C19 C24 C23 -2.7(2) . . . . ?
C20 C19 C24 C27 178.23(16) . . . . ?
C20 C21 C22 C23 -2.3(3) . . . . ?
C20 C21 C22 C26 177.11(17) . . . . ?
C21 C22 C23 C24 3.0(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C27 178.64(16) . . . . ?
C24 C19 C20 C21 3.4(2) . . . . ?
C24 C19 C20 C25 -177.19(16) . . . . ?
C25 C20 C21 C22 179.67(17) . . . . ?
C26 C22 C23 C24 -176.46(16) . . . . ?
C28 P2 O2 Li1 -135.51(12) . . . . ?
C28 P2 O2 Li2 121.55(17) . . . . ?
C28 P2 C19 C20 135.21(13) . . . . ?
C28 P2 C19 C24 -45.37(15) . . . . ?
C28 C29 C30 C31 3.3(3) . . . . ?
C29 C28 C33 C32 2.8(2) . . . . ?
C29 C28 C33 C36 -178.97(16) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C29 C30 C31 C35 -179.64(17) . . . . ?
C30 C31 C32 C33 -2.9(3) . . . . ?
C31 C32 C33 C28 1.1(3) . . . . ?
C31 C32 C33 C36 -177.23(17) . . . . ?
C33 C28 C29 C30 -5.0(2) . . . . ?
C33 C28 C29 C34 175.58(16) . . . . ?
C34 C29 C30 C31 -177.25(16) . . . . ?
C35 C31 C32 C33 177.44(17) . . . . ?
C37 O3 C40 C39 -34.0(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 O3 20.7(3) . . . . ?
C40 O3 C37 C38 33.1(2) . . . . ?
C41 O4 C44A C43A -15.8(5) . . . . ?
C41 O4 C44B C43B -3.4(9) . . . . ?
C41 C42 C43A C44A -32.2(4) . . . . ?
C41 C42 C43B C44B 19.3(7) . . . . ?
C42 C43A C44A O4 30.6(6) . . . . ?
C42 C43B C44B O4 -10.5(9) . . . . ?
C44A O4 C41 C42 -5.0(4) . . . . ?
C45 O5 C48 C47 27.9(2) . . . . ?
C45 O5 Li2 O1 64.4(2) . . . . ?
C45 O5 Li2 O2 -68.9(2) . . . . ?
C45 O5 Li2 Li1 -0.8(4) . . . . ?
C45 C46 C47 C48 36.4(2) . . . . ?
C46 C47 C48 O5 -39.6(2) . . . . ?
C48 O5 C45 C46 -4.3(2) . . . . ?
C48 O5 Li2 O1 -128.5(2) . . . . ?
C48 O5 Li2 O2 98.2(3) . . . . ?
C48 O5 Li2 Li1 166.3(3) . . . . ?
Li1 P1 O1 Li2 -141.7(3) . . . . ?
Li1 P1 C1 C2 -86.54(15) . . . . ?
Li1 P1 C1 C6 87.09(16) . . . . ?
Li1 P1 C10 C11 152.22(12) . . . . ?
Li1 P1 C10 C15 -22.19(18) . . . . ?
Li1 P2 O2 Li2 -102.9(2) . . . . ?
Li1 P2 C19 C20 -75.65(15) . . . . ?
Li1 P2 C19 C24 103.77(15) . . . . ?
Li1 P2 C28 C29 149.62(12) . . . . ?
Li1 P2 C28 C33 -24.5(2) . . . . ?
Li1 O1 Li2 O2 1.98(15) . . . . ?
Li1 O1 Li2 O5 -140.1(2) . . . . ?
Li1 O2 Li2 O1 -1.97(15) . . . . ?
Li1 O2 Li2 O5 139.1(2) . . . . ?
Li1 O3 C37 C38 -131.26(17) . . . . ?
Li1 O3 C40 C39 127.2(2) . . . . ?
Li1 O4 C41 C42 160.24(17) . . . . ?
Li1 O4 C44A C43A -178.6(3) . . . . ?
Li1 O4 C44B C43B -146.6(5) . . . . ?
Li2 O5 C45 C46 165.79(17) . . . . ?
Li2 O5 C48 C47 -139.8(2) . . . . ?
C44B O4 C41 C42 16.0(6) . . . . ?

_olex2_date_sample_data_collection 2023-12-21
_olex2_date_sample_submission    2023-12-20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn00473_0m
_database_code_depnum_ccdc_archive 'CCDC 2330424'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 O3 P2 Rb2'
_chemical_formula_sum            'C40 H52 O3 P2 Rb2'
_chemical_formula_weight         813.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.063(4)
_cell_length_b                   11.907(2)
_cell_length_c                   13.782(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.821(5)
_cell_angle_gamma                90
_cell_volume                     3943.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.862
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0460 before and 0.0316 after correction.
The Ratio of minimum to maximum transmission is 0.8750.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19344
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.701
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4694
_reflns_number_total             5936
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+6.7253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O2, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
Rb1 Rb 0.56111(2) 0.45135(2) 0.66755(2) 0.02381(6) Uani 1 1 d . . . . .
P1 P 0.40256(2) 0.53326(4) 0.56964(3) 0.02018(10) Uani 1 1 d . . . . .
O1 O 0.45295(5) 0.51323(12) 0.64252(10) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.500000 0.26458(19) 0.750000 0.0409(6) Uani 1 2 d S T P . .
C1 C 0.40043(7) 0.68486(16) 0.53183(12) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.44533(8) 0.76066(18) 0.54595(14) 0.0249(4) Uani 1 1 d . . . . .
C3 C 0.43913(8) 0.87165(18) 0.51566(14) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.469329 0.921990 0.527540 0.032 Uiso 1 1 calc R U . . .
C4 C 0.39080(8) 0.91209(17) 0.46887(14) 0.0241(4) Uani 1 1 d . . . . .
C5 C 0.34840(7) 0.83518(17) 0.44809(13) 0.0224(4) Uani 1 1 d . . . . .
H5 H 0.315775 0.859320 0.412420 0.027 Uiso 1 1 calc R U . . .
C6 C 0.35248(7) 0.72352(16) 0.47822(13) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.50113(9) 0.7277(2) 0.59363(19) 0.0421(6) Uani 1 1 d . . . . .
H7A H 0.495271 0.689764 0.655407 0.063 Uiso 1 1 calc R U . . .
H7B H 0.523758 0.795147 0.605638 0.063 Uiso 1 1 calc R U . . .
H7C H 0.520412 0.676795 0.550627 0.063 Uiso 1 1 calc R U . . .
C8 C 0.38459(9) 1.03425(18) 0.44103(18) 0.0345(5) Uani 1 1 d . . . . .
H8A H 0.398259 1.045725 0.375951 0.052 Uiso 1 1 calc R U . . .
H8B H 0.406209 1.080686 0.487897 0.052 Uiso 1 1 calc R U . . .
H8C H 0.345265 1.055639 0.441183 0.052 Uiso 1 1 calc R U . . .
C9 C 0.30363(8) 0.64720(17) 0.45235(14) 0.0254(4) Uani 1 1 d . . . . .
H9A H 0.281207 0.679833 0.398153 0.038 Uiso 1 1 calc R U . . .
H9B H 0.280696 0.639075 0.508758 0.038 Uiso 1 1 calc R U . . .
H9C H 0.317375 0.573294 0.433407 0.038 Uiso 1 1 calc R U . . .
C10 C 0.34116(7) 0.53363(15) 0.64873(12) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.33278(7) 0.61488(15) 0.72138(12) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.28556(8) 0.60895(16) 0.77613(13) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.279993 0.665084 0.823676 0.026 Uiso 1 1 calc R U . . .
C13 C 0.24645(8) 0.52376(17) 0.76342(14) 0.0235(4) Uani 1 1 d . . . . .
C14 C 0.25616(8) 0.44167(16) 0.69553(14) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.230653 0.381066 0.687750 0.028 Uiso 1 1 calc R U . . .
C15 C 0.30241(7) 0.44495(15) 0.63778(13) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.37335(8) 0.70921(17) 0.74398(14) 0.0260(4) Uani 1 1 d . . . . .
H16A H 0.411258 0.683419 0.733495 0.039 Uiso 1 1 calc R U . . .
H16B H 0.370694 0.732266 0.811858 0.039 Uiso 1 1 calc R U . . .
H16C H 0.364405 0.773164 0.701248 0.039 Uiso 1 1 calc R U . . .
C17 C 0.19576(9) 0.5206(2) 0.82428(18) 0.0379(5) Uani 1 1 d . . . . .
H17A H 0.163887 0.491439 0.785079 0.057 Uiso 1 1 calc R U . . .
H17B H 0.187421 0.596710 0.846496 0.057 Uiso 1 1 calc R U . . .
H17C H 0.203183 0.471764 0.880646 0.057 Uiso 1 1 calc R U . . .
C18 C 0.30854(10) 0.35154(18) 0.56435(15) 0.0333(5) Uani 1 1 d . . . . .
H18A H 0.302225 0.381672 0.498556 0.050 Uiso 1 1 calc R U . . .
H18B H 0.281211 0.292498 0.575525 0.050 Uiso 1 1 calc R U . . .
H18C H 0.346149 0.320055 0.571487 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4586(6) 0.1882(13) 0.7096(9) 0.051(3) Uani 0.5 1 d . . P . .
H19A H 0.448444 0.207307 0.641081 0.061 Uiso 0.5 1 calc R U P . .
H19B H 0.424601 0.190050 0.747292 0.061 Uiso 0.5 1 calc R U P . .
C20 C 0.4866(4) 0.0734(6) 0.7171(7) 0.073(3) Uani 0.5 1 d . . P . .
H20A H 0.463135 0.019726 0.751724 0.087 Uiso 0.5 1 calc R U P . .
H20B H 0.492820 0.043116 0.651615 0.087 Uiso 0.5 1 calc R U P . .
C21 C 0.5390(4) 0.0908(8) 0.7707(6) 0.071(2) Uani 0.5 1 d . . P . .
H21A H 0.570086 0.089346 0.726249 0.086 Uiso 0.5 1 calc R U P . .
H21B H 0.545259 0.031358 0.820198 0.086 Uiso 0.5 1 calc R U P . .
C22 C 0.5354(6) 0.2021(12) 0.8177(9) 0.046(2) Uani 0.5 1 d . . P . .
H22A H 0.518717 0.196117 0.881696 0.055 Uiso 0.5 1 calc R U P . .
H22B H 0.572590 0.237356 0.826302 0.055 Uiso 0.5 1 calc R U P . .


_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
Rb1 P1 3.4301(7) 5_666 ?
Rb1 P1 3.8108(8) 2_656 ?
Rb1 O1 2.7561(14) 2_656 ?
Rb1 O1 2.7106(14) . ?
Rb1 O2 2.9262(18) . ?
Rb1 C1 3.3597(18) 5_666 ?
Rb1 C6 3.6202(18) 5_666 ?
Rb1 C10 3.5094(18) 2_656 ?
Rb1 C11 3.5028(18) 2_656 ?
Rb1 C16 3.635(2) 2_656 ?
Rb1 C19 3.603(16) 2_656 ?
P1 O1 1.5543(14) . ?
P1 C1 1.8787(19) . ?
P1 C10 1.8787(18) . ?
O2 C19 1.441(17) . ?
O2 C19 1.441(17) 2_656 ?
O2 C22 1.439(17) . ?
O2 C22 1.439(17) 2_656 ?
C1 C2 1.414(3) . ?
C1 C6 1.416(2) . ?
C2 C3 1.392(3) . ?
C2 C7 1.517(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.390(3) . ?
C4 C8 1.510(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C9 1.514(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.414(2) . ?
C10 C15 1.412(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.510(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 C14 1.381(3) . ?
C13 C17 1.514(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(3) . ?
C15 C18 1.516(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.445(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.479(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Rb1 P1 65.176(13) 2_656 2_656 ?
P1 Rb1 Rb1 144.113(12) 5_666 2_656 ?
P1 Rb1 P1 146.592(15) 5_666 2_656 ?
P1 Rb1 C6 47.28(3) 5_666 5_666 ?
P1 Rb1 C10 118.65(3) 5_666 2_656 ?
P1 Rb1 C11 99.92(3) 5_666 2_656 ?
P1 Rb1 C16 98.50(3) 5_666 2_656 ?
P1 Rb1 C19 122.67(17) 5_666 2_656 ?
O1 Rb1 Rb1 45.41(3) 2_656 2_656 ?
O1 Rb1 Rb1 46.40(3) . 2_656 ?
O1 Rb1 P1 20.29(3) 2_656 2_656 ?
O1 Rb1 P1 98.77(3) . 5_666 ?
O1 Rb1 P1 103.02(3) . 2_656 ?
O1 Rb1 P1 160.01(3) 2_656 5_666 ?
O1 Rb1 O1 83.47(5) . 2_656 ?
O1 Rb1 O2 75.34(4) 2_656 . ?
O1 Rb1 O2 76.01(4) . . ?
O1 Rb1 C1 163.22(4) 2_656 5_666 ?
O1 Rb1 C1 109.18(4) . 5_666 ?
O1 Rb1 C6 131.29(4) . 5_666 ?
O1 Rb1 C6 141.39(4) 2_656 5_666 ?
O1 Rb1 C10 49.41(4) 2_656 2_656 ?
O1 Rb1 C10 128.40(4) . 2_656 ?
O1 Rb1 C11 125.39(4) . 2_656 ?
O1 Rb1 C11 63.72(4) 2_656 2_656 ?
O1 Rb1 C16 61.78(4) 2_656 2_656 ?
O1 Rb1 C16 102.19(4) . 2_656 ?
O1 Rb1 C19 98.5(2) . 2_656 ?
O1 Rb1 C19 76.18(17) 2_656 2_656 ?
O2 Rb1 Rb1 49.46(3) . 2_656 ?
O2 Rb1 P1 85.504(19) . 2_656 ?
O2 Rb1 P1 124.56(2) . 5_666 ?
O2 Rb1 C1 96.58(4) . 5_666 ?
O2 Rb1 C6 95.26(4) . 5_666 ?
O2 Rb1 C10 105.29(3) . 2_656 ?
O2 Rb1 C11 128.47(3) . 2_656 ?
O2 Rb1 C16 136.86(4) . 2_656 ?
O2 Rb1 C19 22.6(2) . 2_656 ?
C1 Rb1 Rb1 137.80(3) 5_666 2_656 ?
C1 Rb1 P1 147.28(3) 5_666 2_656 ?
C1 Rb1 P1 32.11(3) 5_666 5_666 ?
C1 Rb1 C6 23.02(4) 5_666 5_666 ?
C1 Rb1 C10 121.54(4) 5_666 2_656 ?
C1 Rb1 C11 113.67(4) 5_666 2_656 ?
C1 Rb1 C16 123.34(4) 5_666 2_656 ?
C1 Rb1 C19 90.71(17) 5_666 2_656 ?
C6 Rb1 Rb1 144.45(3) 5_666 2_656 ?
C6 Rb1 P1 124.29(3) 5_666 2_656 ?
C6 Rb1 C16 114.86(4) 5_666 2_656 ?
C10 Rb1 Rb1 94.55(3) 2_656 2_656 ?
C10 Rb1 P1 29.37(3) 2_656 2_656 ?
C10 Rb1 C6 100.26(4) 2_656 5_666 ?
C10 Rb1 C16 42.08(4) 2_656 2_656 ?
C10 Rb1 C19 90.2(2) 2_656 2_656 ?
C11 Rb1 Rb1 107.89(3) 2_656 2_656 ?
C11 Rb1 P1 46.70(3) 2_656 2_656 ?
C11 Rb1 C6 97.81(4) 2_656 5_666 ?
C11 Rb1 C10 23.26(4) 2_656 2_656 ?
C11 Rb1 C16 24.34(4) 2_656 2_656 ?
C11 Rb1 C19 112.8(2) 2_656 2_656 ?
C16 Rb1 Rb1 97.76(3) 2_656 2_656 ?
C16 Rb1 P1 52.38(3) 2_656 2_656 ?
C19 Rb1 Rb1 66.2(2) 2_656 2_656 ?
C19 Rb1 P1 78.8(2) 2_656 2_656 ?
C19 Rb1 C6 81.55(18) 2_656 5_666 ?
C19 Rb1 C16 129.9(2) 2_656 2_656 ?
Rb1 P1 Rb1 149.558(16) 5_666 2_656 ?
O1 P1 Rb1 37.94(5) . 2_656 ?
O1 P1 Rb1 113.37(5) . 5_666 ?
O1 P1 C1 109.66(8) . . ?
O1 P1 C10 103.66(8) . . ?
C1 P1 Rb1 120.76(6) . 2_656 ?
C1 P1 Rb1 71.88(5) . 5_666 ?
C1 P1 C10 98.47(8) . . ?
C10 P1 Rb1 142.88(6) . 5_666 ?
C10 P1 Rb1 66.38(5) . 2_656 ?
Rb1 O1 Rb1 88.19(4) . 2_656 ?
P1 O1 Rb1 146.88(8) . . ?
P1 O1 Rb1 121.77(7) . 2_656 ?
Rb1 O2 Rb1 81.08(6) . 2_656 ?
C19 O2 Rb1 106.1(6) 2_656 . ?
C19 O2 Rb1 132.9(4) 2_656 2_656 ?
C19 O2 Rb1 106.1(6) . 2_656 ?
C19 O2 Rb1 132.9(4) . . ?
C19 O2 C19 101.8(12) . 2_656 ?
C22 O2 Rb1 110.6(5) 2_656 2_656 ?
C22 O2 Rb1 110.6(5) . . ?
C22 O2 Rb1 115.7(4) . 2_656 ?
C22 O2 Rb1 115.7(4) 2_656 . ?
C22 O2 C19 17.6(7) . 2_656 ?
C22 O2 C19 17.6(7) 2_656 . ?
C22 O2 C19 107.5(4) 2_656 2_656 ?
C22 O2 C19 107.5(4) . . ?
C22 O2 C22 117.7(11) 2_656 . ?
P1 C1 Rb1 76.01(6) . 5_666 ?
C2 C1 Rb1 100.45(11) . 5_666 ?
C2 C1 P1 124.40(14) . . ?
C2 C1 C6 117.51(17) . . ?
C6 C1 Rb1 88.88(10) . 5_666 ?
C6 C1 P1 117.86(13) . . ?
C1 C2 C7 123.25(18) . . ?
C3 C2 C1 119.66(17) . . ?
C3 C2 C7 117.09(18) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.95(18) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.18(18) . . ?
C3 C4 C8 121.50(18) . . ?
C5 C4 C8 121.31(18) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.76(17) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 Rb1 68.10(10) . 5_666 ?
C1 C6 C9 122.07(17) . . ?
C5 C6 Rb1 114.64(11) . 5_666 ?
C5 C6 C1 120.58(16) . . ?
C5 C6 C9 117.35(16) . . ?
C9 C6 Rb1 89.12(11) . 5_666 ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 Rb1 84.24(6) . 2_656 ?
C11 C10 Rb1 78.11(10) . 2_656 ?
C11 C10 P1 123.78(13) . . ?
C15 C10 Rb1 106.49(11) . 2_656 ?
C15 C10 P1 118.05(13) . . ?
C15 C10 C11 118.11(16) . . ?
C10 C11 Rb1 78.63(10) . 2_656 ?
C10 C11 C16 122.80(16) . . ?
C12 C11 Rb1 109.32(11) . 2_656 ?
C12 C11 C10 119.75(16) . . ?
C12 C11 C16 117.45(16) . . ?
C16 C11 Rb1 82.73(11) . 2_656 ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.21(17) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C17 120.48(19) . . ?
C14 C13 C12 117.79(17) . . ?
C14 C13 C17 121.71(18) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.08(17) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C18 122.33(17) . . ?
C14 C15 C10 119.95(17) . . ?
C14 C15 C18 117.72(17) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 110.9 . . ?
O2 C19 H19B 110.9 . . ?
O2 C19 C20 104.1(10) . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 C19 106.1(9) . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
C20 C21 C22 106.5(9) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
O2 C22 C21 103.0(9) . . ?
O2 C22 H22A 111.2 . . ?
O2 C22 H22B 111.2 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 P1 O1 Rb1 -14.92(17) 5_666 . . . ?
Rb1 P1 O1 Rb1 -166.70(5) 5_666 . . 2_656 ?
Rb1 P1 O1 Rb1 151.8(2) 2_656 . . . ?
Rb1 P1 C1 Rb1 149.42(3) 2_656 . . 5_666 ?
Rb1 P1 C1 C2 -93.20(16) 5_666 . . . ?
Rb1 P1 C1 C2 56.21(17) 2_656 . . . ?
Rb1 P1 C1 C6 -129.48(12) 2_656 . . . ?
Rb1 P1 C1 C6 81.11(13) 5_666 . . . ?
Rb1 P1 C10 Rb1 168.98(6) 5_666 . . 2_656 ?
Rb1 P1 C10 C11 -119.49(14) 5_666 . . . ?
Rb1 P1 C10 C11 71.54(14) 2_656 . . . ?
Rb1 P1 C10 C15 -105.64(14) 2_656 . . . ?
Rb1 P1 C10 C15 63.34(18) 5_666 . . . ?
Rb1 O2 C19 C20 116.1(7) . . . . ?
Rb1 O2 C19 C20 -151.1(6) 2_656 . . . ?
Rb1 O2 C22 C21 -115.3(7) . . . . ?
Rb1 O2 C22 C21 154.8(5) 2_656 . . . ?
Rb1 C1 C2 C3 100.32(18) 5_666 . . . ?
Rb1 C1 C2 C7 -79.9(2) 5_666 . . . ?
Rb1 C1 C6 C5 -106.52(16) 5_666 . . . ?
Rb1 C1 C6 C9 74.25(16) 5_666 . . . ?
Rb1 C10 C11 C12 -105.89(16) 2_656 . . . ?
Rb1 C10 C11 C16 73.55(16) 2_656 . . . ?
Rb1 C10 C15 C14 87.49(17) 2_656 . . . ?
Rb1 C10 C15 C18 -92.92(18) 2_656 . . . ?
Rb1 C11 C12 C13 -86.23(18) 2_656 . . . ?
P1 C1 C2 C3 -179.56(15) . . . . ?
P1 C1 C2 C7 0.2(3) . . . . ?
P1 C1 C6 Rb1 -73.51(10) . . . 5_666 ?
P1 C1 C6 C5 179.97(13) . . . . ?
P1 C1 C6 C9 0.7(2) . . . . ?
P1 C10 C11 Rb1 -74.68(12) . . . 2_656 ?
P1 C10 C11 C12 179.44(13) . . . . ?
P1 C10 C11 C16 -1.1(2) . . . . ?
P1 C10 C15 C14 179.74(14) . . . . ?
P1 C10 C15 C18 -0.7(2) . . . . ?
O1 P1 C1 Rb1 109.05(6) . . . 5_666 ?
O1 P1 C1 C2 15.84(18) . . . . ?
O1 P1 C1 C6 -169.84(13) . . . . ?
O1 P1 C10 Rb1 -7.23(7) . . . 2_656 ?
O1 P1 C10 C11 64.31(16) . . . . ?
O1 P1 C10 C15 -112.87(14) . . . . ?
O2 C19 C20 C21 6.3(10) . . . . ?
C1 P1 O1 Rb1 115.15(9) . . . 2_656 ?
C1 P1 O1 Rb1 -93.07(15) . . . . ?
C1 P1 C10 Rb1 -119.95(6) . . . 2_656 ?
C1 P1 C10 C11 -48.41(16) . . . . ?
C1 P1 C10 C15 134.42(14) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C2 C1 C6 Rb1 101.20(16) . . . 5_666 ?
C2 C1 C6 C5 -5.3(3) . . . . ?
C2 C1 C6 C9 175.45(17) . . . . ?
C2 C3 C4 C5 -3.2(3) . . . . ?
C2 C3 C4 C8 177.22(19) . . . . ?
C3 C4 C5 C6 4.0(3) . . . . ?
C4 C5 C6 Rb1 -77.89(19) . . . 5_666 ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C9 179.50(17) . . . . ?
C6 C1 C2 C3 6.1(3) . . . . ?
C6 C1 C2 C7 -174.15(19) . . . . ?
C7 C2 C3 C4 178.3(2) . . . . ?
C8 C4 C5 C6 -176.38(18) . . . . ?
C10 P1 O1 Rb1 10.81(11) . . . 2_656 ?
C10 P1 O1 Rb1 162.58(14) . . . . ?
C10 P1 C1 Rb1 -143.09(6) . . . 5_666 ?
C10 P1 C1 C2 123.71(16) . . . . ?
C10 P1 C1 C6 -61.98(15) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C11 C10 C15 C14 2.4(3) . . . . ?
C11 C10 C15 C18 -178.01(17) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 C17 -179.90(19) . . . . ?
C12 C13 C14 C15 -2.6(3) . . . . ?
C13 C14 C15 C10 0.6(3) . . . . ?
C13 C14 C15 C18 -179.00(18) . . . . ?
C15 C10 C11 Rb1 102.50(15) . . . 2_656 ?
C15 C10 C11 C12 -3.4(3) . . . . ?
C15 C10 C11 C16 176.05(17) . . . . ?
C16 C11 C12 C13 -178.01(17) . . . . ?
C17 C13 C14 C15 178.87(19) . . . . ?
C19 O2 C19 C20 -9.5(4) 2_656 . . . ?
C19 O2 C22 C21 -37(3) 2_656 . . . ?
C19 O2 C22 C21 36.4(11) . . . . ?
C19 C20 C21 C22 15.6(10) . . . . ?
C20 C21 C22 O2 -31.7(10) . . . . ?
C22 O2 C19 C20 -26.7(10) . . . . ?
C22 O2 C19 C20 102(4) 2_656 . . . ?
C22 O2 C22 C21 20.8(5) 2_656 . . . ?

_olex2_date_sample_data_collection 2023-04-24
_olex2_date_sample_submission    2023-04-21
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn00201_0m
_database_code_depnum_ccdc_archive 'CCDC 2330419'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H120 K4 O8 P4'
_chemical_formula_sum            'C88 H120 K4 O8 P4'
_chemical_formula_weight         1586.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3077(17)
_cell_length_b                   24.744(2)
_cell_length_c                   19.1812(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.732(4)
_cell_angle_gamma                90
_cell_volume                     9163.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.6946
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
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    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71432
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.260
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9336
_reflns_number_total             12445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12445
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+12.7793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
3. Others
 Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(C32B)=Sof(H32B)=
 Sof(C33B)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35B)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30A(H30A),
 C30B(H30B), C32A(H32A), C32B(H32B)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F),
 C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C), C36B(H36D,
 H36E,H36F)
;
_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
K1 K 0.55422(2) 0.69264(2) 0.66400(2) 0.02459(9) Uani 1 1 d . . . . .
K2 K 0.58222(2) 0.80128(2) 0.80119(2) 0.02405(9) Uani 1 1 d . . . . .
P1 P 0.56117(2) 0.85793(2) 0.63942(2) 0.02223(10) Uani 1 1 d . . . . .
P2 P 0.60403(2) 0.63626(2) 0.81555(3) 0.02760(11) Uani 1 1 d . . . . .
O1 O 0.55383(6) 0.79749(5) 0.66211(6) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.58270(6) 0.69630(5) 0.80109(7) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.66347(8) 0.64523(7) 0.60452(9) 0.0509(4) Uani 1 1 d . . . . .
O4 O 0.66144(9) 0.84337(7) 0.90110(9) 0.0524(4) Uani 1 1 d . . . . .
C1 C 0.64953(9) 0.87879(7) 0.67332(9) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.71097(9) 0.84979(8) 0.65904(9) 0.0281(4) Uani 1 1 d . . . . .
C3 C 0.77397(10) 0.86602(9) 0.68887(11) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.814603 0.846037 0.678610 0.043 Uiso 1 1 calc R U . . .
C4 C 0.77929(11) 0.91038(10) 0.73303(11) 0.0405(5) Uani 1 1 d . . . . .
C5 C 0.71896(11) 0.93794(9) 0.74794(10) 0.0376(5) Uani 1 1 d . . . . .
H5 H 0.721362 0.968307 0.778186 0.045 Uiso 1 1 calc R U . . .
C6 C 0.65448(10) 0.92275(8) 0.72011(10) 0.0294(4) Uani 1 1 d . . . . .
C7 C 0.71117(10) 0.80064(8) 0.61313(11) 0.0328(4) Uani 1 1 d . . . . .
H7A H 0.757703 0.784821 0.613075 0.049 Uiso 1 1 calc R U . . .
H7B H 0.697819 0.810957 0.565493 0.049 Uiso 1 1 calc R U . . .
H7C H 0.678124 0.774073 0.630845 0.049 Uiso 1 1 calc R U . . .
C8 C 0.84808(12) 0.92686(13) 0.76495(13) 0.0574(7) Uani 1 1 d . . . . .
H8A H 0.858966 0.903327 0.804695 0.086 Uiso 1 1 calc R U . . .
H8B H 0.845467 0.964438 0.780824 0.086 Uiso 1 1 calc R U . . .
H8C H 0.884425 0.923494 0.730006 0.086 Uiso 1 1 calc R U . . .
C9 C 0.59240(11) 0.95451(9) 0.74414(12) 0.0395(5) Uani 1 1 d . . . . .
H9A H 0.564309 0.965335 0.703580 0.059 Uiso 1 1 calc R U . . .
H9B H 0.608097 0.986805 0.769346 0.059 Uiso 1 1 calc R U . . .
H9C H 0.564518 0.932006 0.775083 0.059 Uiso 1 1 calc R U . . .
C10 C 0.57603(8) 0.86251(7) 0.54333(9) 0.0230(3) Uani 1 1 d . . . . .
C11 C 0.57561(9) 0.81922(8) 0.49534(10) 0.0271(4) Uani 1 1 d . . . . .
C12 C 0.58560(10) 0.82950(8) 0.42444(10) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.587561 0.799703 0.393298 0.038 Uiso 1 1 calc R U . . .
C13 C 0.59278(9) 0.88112(9) 0.39758(10) 0.0315(4) Uani 1 1 d . . . . .
C14 C 0.58804(9) 0.92375(8) 0.44407(10) 0.0302(4) Uani 1 1 d . . . . .
H14 H 0.590575 0.959686 0.426838 0.036 Uiso 1 1 calc R U . . .
C15 C 0.57966(8) 0.91555(7) 0.51533(9) 0.0256(4) Uani 1 1 d . . . . .
C16 C 0.56318(12) 0.76087(8) 0.51528(11) 0.0374(5) Uani 1 1 d . . . . .
H16A H 0.520333 0.758211 0.541921 0.056 Uiso 1 1 calc R U . . .
H16B H 0.602137 0.747785 0.543850 0.056 Uiso 1 1 calc R U . . .
H16C H 0.559007 0.738825 0.472990 0.056 Uiso 1 1 calc R U . . .
C17 C 0.60172(11) 0.89073(11) 0.32025(11) 0.0432(5) Uani 1 1 d . . . . .
H17A H 0.612664 0.856467 0.297244 0.065 Uiso 1 1 calc R U . . .
H17B H 0.639572 0.916444 0.313117 0.065 Uiso 1 1 calc R U . . .
H17C H 0.558713 0.905480 0.300356 0.065 Uiso 1 1 calc R U . . .
C18 C 0.57344(11) 0.96453(8) 0.56109(11) 0.0339(4) Uani 1 1 d . . . . .
H18A H 0.532103 0.961195 0.589896 0.051 Uiso 1 1 calc R U . . .
H18B H 0.569536 0.996950 0.531948 0.051 Uiso 1 1 calc R U . . .
H18C H 0.614612 0.967406 0.591265 0.051 Uiso 1 1 calc R U . . .
C19 C 0.69860(9) 0.63217(7) 0.83670(9) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.74700(9) 0.67358(8) 0.82396(10) 0.0267(4) Uani 1 1 d . . . . .
C21 C 0.81762(9) 0.66360(8) 0.83523(10) 0.0304(4) Uani 1 1 d . . . . .
H21 H 0.849462 0.692371 0.828713 0.037 Uiso 1 1 calc R U . . .
C22 C 0.84302(9) 0.61372(9) 0.85542(10) 0.0323(4) Uani 1 1 d . . . . .
C23 C 0.79562(10) 0.57273(9) 0.86476(10) 0.0338(4) Uani 1 1 d . . . . .
H23 H 0.811913 0.537785 0.877267 0.041 Uiso 1 1 calc R U . . .
C24 C 0.72453(9) 0.58095(8) 0.85643(10) 0.0285(4) Uani 1 1 d . . . . .
C25 C 0.72804(10) 0.72957(8) 0.79855(13) 0.0372(5) Uani 1 1 d . . . . .
H25A H 0.704147 0.749133 0.835597 0.056 Uiso 1 1 calc R U . . .
H25B H 0.697466 0.726706 0.757545 0.056 Uiso 1 1 calc R U . . .
H25C H 0.770217 0.749152 0.786061 0.056 Uiso 1 1 calc R U . . .
C26 C 0.91990(10) 0.60448(11) 0.86591(12) 0.0443(6) Uani 1 1 d . . . . .
H26A H 0.929657 0.596912 0.915210 0.066 Uiso 1 1 calc R U . . .
H26B H 0.945313 0.636874 0.851733 0.066 Uiso 1 1 calc R U . . .
H26C H 0.934545 0.573676 0.837566 0.066 Uiso 1 1 calc R U . . .
C27 C 0.67771(11) 0.53340(8) 0.86904(13) 0.0414(5) Uani 1 1 d . . . . .
H27A H 0.705445 0.500285 0.871810 0.062 Uiso 1 1 calc R U . . .
H27B H 0.644029 0.530351 0.830580 0.062 Uiso 1 1 calc R U . . .
H27C H 0.653159 0.538611 0.912935 0.062 Uiso 1 1 calc R U . . .
C28A C 0.5662(7) 0.6188(5) 0.8962(6) 0.0252(18) Uani 0.61(2) 1 d . U P A 1
C28B C 0.5668(10) 0.6270(7) 0.9130(8) 0.019(2) Uani 0.39(2) 1 d . U P A 2
C29A C 0.5140(4) 0.5782(3) 0.9001(6) 0.0283(16) Uani 0.61(2) 1 d . U P A 1
C29B C 0.5175(8) 0.5864(6) 0.9232(8) 0.030(2) Uani 0.39(2) 1 d . U P A 2
C30A C 0.4818(5) 0.5676(4) 0.9630(7) 0.0378(18) Uani 0.61(2) 1 d . U P A 1
H30A H 0.447643 0.539929 0.964288 0.045 Uiso 0.61(2) 1 calc R U P A 1
C30B C 0.4888(6) 0.5783(6) 0.9887(8) 0.034(3) Uani 0.39(2) 1 d . U P A 2
H30B H 0.456148 0.550022 0.994755 0.040 Uiso 0.39(2) 1 calc R U P A 2
C31A C 0.4972(4) 0.5954(4) 1.0239(6) 0.038(2) Uani 0.61(2) 1 d . U P A 1
C31B C 0.5067(9) 0.6103(7) 1.0446(8) 0.037(3) Uani 0.39(2) 1 d . U P A 2
C32A C 0.5465(6) 0.6371(5) 1.0197(6) 0.0378(18) Uani 0.61(2) 1 d . U P A 1
H32A H 0.557482 0.657261 1.060465 0.045 Uiso 0.61(2) 1 calc R U P A 1
C32B C 0.5537(10) 0.6496(7) 1.0361(8) 0.035(2) Uani 0.39(2) 1 d . U P A 2
H32B H 0.566454 0.671696 1.074636 0.041 Uiso 0.39(2) 1 calc R U P A 2
C33A C 0.5805(8) 0.6500(6) 0.9565(7) 0.028(2) Uani 0.61(2) 1 d . U P A 1
C33B C 0.5839(14) 0.6584(10) 0.9715(11) 0.028(3) Uani 0.39(2) 1 d . U P A 2
C34A C 0.4917(5) 0.5471(4) 0.8364(7) 0.0413(18) Uani 0.61(2) 1 d . . P A 1
H34A H 0.455601 0.521172 0.848926 0.062 Uiso 0.61(2) 1 calc R U P A 1
H34B H 0.531582 0.527638 0.817611 0.062 Uiso 0.61(2) 1 calc R U P A 1
H34C H 0.473543 0.572176 0.801139 0.062 Uiso 0.61(2) 1 calc R U P A 1
C34B C 0.4896(7) 0.5501(6) 0.8637(9) 0.038(3) Uani 0.39(2) 1 d . . P A 2
H34D H 0.464586 0.572385 0.829435 0.057 Uiso 0.39(2) 1 calc R U P A 2
H34E H 0.458179 0.522963 0.882780 0.057 Uiso 0.39(2) 1 calc R U P A 2
H34F H 0.528436 0.531986 0.840966 0.057 Uiso 0.39(2) 1 calc R U P A 2
C35A C 0.4610(6) 0.5836(5) 1.0917(7) 0.065(3) Uani 0.61(2) 1 d . . P A 1
H35A H 0.494971 0.583661 1.130062 0.097 Uiso 0.61(2) 1 calc R U P A 1
H35B H 0.438613 0.548112 1.088839 0.097 Uiso 0.61(2) 1 calc R U P A 1
H35C H 0.425920 0.611414 1.100040 0.097 Uiso 0.61(2) 1 calc R U P A 1
C35B C 0.4715(9) 0.6022(8) 1.1151(8) 0.063(4) Uani 0.39(2) 1 d . . P A 2
H35D H 0.503347 0.583459 1.147130 0.094 Uiso 0.39(2) 1 calc R U P A 2
H35E H 0.429486 0.580533 1.108497 0.094 Uiso 0.39(2) 1 calc R U P A 2
H35F H 0.459312 0.637471 1.134663 0.094 Uiso 0.39(2) 1 calc R U P A 2
C36A C 0.6302(6) 0.7017(8) 0.9632(9) 0.036(3) Uani 0.61(2) 1 d . . P A 1
H36A H 0.614262 0.729824 0.930794 0.055 Uiso 0.61(2) 1 calc R U P A 1
H36B H 0.677709 0.691269 0.951832 0.055 Uiso 0.61(2) 1 calc R U P A 1
H36C H 0.629008 0.715571 1.011000 0.055 Uiso 0.61(2) 1 calc R U P A 1
C36B C 0.6339(11) 0.6978(12) 0.9583(15) 0.040(5) Uani 0.39(2) 1 d . . P A 2
H36D H 0.679115 0.680477 0.952562 0.061 Uiso 0.39(2) 1 calc R U P A 2
H36E H 0.636305 0.723128 0.997587 0.061 Uiso 0.39(2) 1 calc R U P A 2
H36F H 0.621375 0.717456 0.915654 0.061 Uiso 0.39(2) 1 calc R U P A 2
C37 C 0.6906(2) 0.64599(13) 0.53598(18) 0.0831(11) Uani 1 1 d . . . B 1
H37A H 0.726652 0.674275 0.532264 0.100 Uiso 1 1 calc R U . B 1
H37B H 0.653294 0.654047 0.501663 0.100 Uiso 1 1 calc R U . B 1
C38 C 0.72089(14) 0.59206(12) 0.52173(14) 0.0584(7) Uani 1 1 d . . . B 1
H38A H 0.768679 0.595536 0.504172 0.070 Uiso 1 1 calc R U . B 1
H38B H 0.692515 0.572177 0.486858 0.070 Uiso 1 1 calc R U . B 1
C39 C 0.72058(13) 0.56332(11) 0.59157(15) 0.0561(7) Uani 1 1 d . . . B 1
H39A H 0.684621 0.534819 0.592429 0.067 Uiso 1 1 calc R U . B 1
H39B H 0.766255 0.546841 0.602076 0.067 Uiso 1 1 calc R U . B 1
C40 C 0.70453(14) 0.60774(14) 0.64240(15) 0.0688(9) Uani 1 1 d . . . B 1
H40A H 0.678807 0.593367 0.682687 0.083 Uiso 1 1 calc R U . B 1
H40B H 0.747695 0.625006 0.659700 0.083 Uiso 1 1 calc R U . B 1
C41 C 0.73645(13) 0.85011(11) 0.90550(16) 0.0583(7) Uani 1 1 d . . . . .
H41A H 0.756370 0.851845 0.858252 0.070 Uiso 1 1 calc R U . . .
H41B H 0.757869 0.819431 0.930926 0.070 Uiso 1 1 calc R U . . .
C42 C 0.74925(13) 0.90174(11) 0.94373(15) 0.0565(7) Uani 1 1 d . . . . .
H42A H 0.782380 0.924746 0.918248 0.068 Uiso 1 1 calc R U . . .
H42B H 0.768176 0.894561 0.991040 0.068 Uiso 1 1 calc R U . . .
C43 C 0.67995(13) 0.92852(10) 0.94761(13) 0.0513(6) Uani 1 1 d . . . . .
H43A H 0.671390 0.952309 0.906901 0.062 Uiso 1 1 calc R U . . .
H43B H 0.675561 0.949893 0.990958 0.062 Uiso 1 1 calc R U . . .
C44 C 0.63188(14) 0.88106(15) 0.94713(15) 0.0706(9) Uani 1 1 d . . . . .
H44A H 0.628085 0.865506 0.994484 0.085 Uiso 1 1 calc R U . . .
H44B H 0.585124 0.891877 0.930569 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 P2 3.3861(6) 2_656 ?
K1 P2 3.3541(7) . ?
K1 O1 2.5947(13) . ?
K1 O2 2.7370(12) 2_656 ?
K1 O2 2.6810(14) . ?
K1 O3 2.6812(15) . ?
K1 C28A 3.164(13) 2_656 ?
K1 C28B 3.19(2) 2_656 ?
K1 C29A 3.350(8) 2_656 ?
K1 C29B 3.402(14) 2_656 ?
K2 P1 3.4244(6) . ?
K2 P1 3.3178(6) 2_656 ?
K2 O1 2.7297(13) 2_656 ?
K2 O1 2.7182(13) . ?
K2 O2 2.5978(13) . ?
K2 O4 2.6499(16) . ?
K2 C1 3.3860(17) . ?
P1 O1 1.5644(12) . ?
P1 C1 1.8899(18) . ?
P1 C10 1.8723(18) . ?
P2 O2 1.5653(13) . ?
P2 C19 1.8682(17) . ?
P2 C28A 1.773(13) . ?
P2 C28B 2.024(16) . ?
O3 C37 1.422(3) . ?
O3 C40 1.415(3) . ?
O4 C41 1.459(3) . ?
O4 C44 1.410(3) . ?
C1 C2 1.416(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.502(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 C5 1.383(3) . ?
C4 C8 1.512(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C9 1.510(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.412(3) . ?
C10 C15 1.420(2) . ?
C11 C12 1.399(3) . ?
C11 C16 1.514(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 C14 1.385(3) . ?
C13 C17 1.514(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 C18 1.502(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.410(3) . ?
C19 C24 1.413(2) . ?
C20 C21 1.400(2) . ?
C20 C25 1.512(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 C23 1.379(3) . ?
C22 C26 1.513(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C27 1.505(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A C29A 1.427(16) . ?
C28A C33A 1.414(11) . ?
C28B C29B 1.40(2) . ?
C28B C33B 1.402(16) . ?
C29A C30A 1.390(10) . ?
C29A C34A 1.502(9) . ?
C29B C30B 1.393(15) . ?
C29B C34B 1.544(14) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.385(8) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.374(11) . ?
C31A C32A 1.407(12) . ?
C31A C35A 1.512(11) . ?
C31B C32B 1.34(2) . ?
C31B C35B 1.53(2) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.422(16) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.39(3) . ?
C33A C36A 1.60(2) . ?
C33B C36B 1.40(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.484(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.517(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.492(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.496(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.497(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K2 K1 K2 58.267(13) . 2_656 ?
P2 K1 K2 69.215(13) 2_656 2_656 ?
P2 K1 K2 109.342(15) . 2_656 ?
P2 K1 K2 69.938(14) . . ?
P2 K1 K2 109.402(14) 2_656 . ?
P2 K1 P2 88.706(17) . 2_656 ?
P2 K1 C29B 51.4(2) 2_656 2_656 ?
P2 K1 C29B 102.4(3) . 2_656 ?
O1 K1 K2 45.45(3) . 2_656 ?
O1 K1 K2 45.72(3) . . ?
O1 K1 P2 115.39(3) . . ?
O1 K1 P2 114.27(3) . 2_656 ?
O1 K1 O2 88.88(4) . . ?
O1 K1 O2 88.15(4) . 2_656 ?
O1 K1 O3 115.71(5) . . ?
O1 K1 C28A 124.8(2) . 2_656 ?
O1 K1 C28B 120.0(3) . 2_656 ?
O1 K1 C29A 147.02(19) . 2_656 ?
O1 K1 C29B 139.9(3) . 2_656 ?
O2 K1 K2 43.16(3) . . ?
O2 K1 K2 86.46(3) . 2_656 ?
O2 K1 K2 42.71(3) 2_656 2_656 ?
O2 K1 K2 86.35(3) 2_656 . ?
O2 K1 P2 27.06(3) 2_656 2_656 ?
O2 K1 P2 94.27(3) . 2_656 ?
O2 K1 P2 27.26(3) . . ?
O2 K1 P2 93.94(3) 2_656 . ?
O2 K1 O2 86.88(4) . 2_656 ?
O2 K1 O3 106.23(5) . . ?
O2 K1 C28A 53.2(2) 2_656 2_656 ?
O2 K1 C28A 121.2(2) . 2_656 ?
O2 K1 C28B 127.6(3) . 2_656 ?
O2 K1 C28B 55.0(3) 2_656 2_656 ?
O2 K1 C29A 117.6(2) . 2_656 ?
O2 K1 C29A 75.01(15) 2_656 2_656 ?
O2 K1 C29B 76.0(3) 2_656 2_656 ?
O2 K1 C29B 125.8(3) . 2_656 ?
O3 K1 K2 158.17(4) . 2_656 ?
O3 K1 K2 119.94(4) . . ?
O3 K1 P2 88.19(4) . . ?
O3 K1 P2 125.80(4) . 2_656 ?
O3 K1 O2 152.40(5) . 2_656 ?
O3 K1 C28A 99.8(2) . 2_656 ?
O3 K1 C28B 98.9(3) . 2_656 ?
O3 K1 C29A 77.39(15) . 2_656 ?
O3 K1 C29B 76.7(3) . 2_656 ?
C28A K1 K2 139.4(2) 2_656 . ?
C28A K1 K2 88.0(2) 2_656 2_656 ?
C28A K1 P2 31.2(2) 2_656 2_656 ?
C28A K1 P2 106.1(2) 2_656 . ?
C28A K1 C28B 6.8(3) 2_656 2_656 ?
C28A K1 C29A 25.1(3) 2_656 2_656 ?
C28A K1 C29B 23.3(3) 2_656 2_656 ?
C28B K1 K2 141.1(3) 2_656 . ?
C28B K1 P2 112.9(3) 2_656 . ?
C28B K1 C29B 24.2(4) 2_656 2_656 ?
C29A K1 K2 154.82(19) 2_656 . ?
C29A K1 K2 112.91(14) 2_656 2_656 ?
C29A K1 P2 48.94(15) 2_656 2_656 ?
C29A K1 P2 94.2(2) 2_656 . ?
C29A K1 C29B 8.29(16) 2_656 2_656 ?
C29B K1 K2 160.4(2) 2_656 . ?
K1 K2 K1 62.056(13) . 2_656 ?
K2 K2 K1 60.424(10) 2_656 2_656 ?
K2 K2 K1 61.308(10) 2_656 . ?
P1 K2 K1 69.984(13) 2_656 2_656 ?
P1 K2 K1 115.163(15) 2_656 . ?
P1 K2 K1 111.806(14) . 2_656 ?
P1 K2 K1 69.357(13) . . ?
P1 K2 K2 57.983(13) 2_656 2_656 ?
P1 K2 K2 55.232(12) . 2_656 ?
P1 K2 P1 92.768(16) 2_656 . ?
P1 K2 C1 109.82(3) 2_656 . ?
O1 K2 K1 91.46(3) 2_656 . ?
O1 K2 K1 43.11(3) . . ?
O1 K2 K1 90.94(3) . 2_656 ?
O1 K2 K1 42.64(3) 2_656 2_656 ?
O1 K2 K2 47.18(3) . 2_656 ?
O1 K2 K2 46.92(3) 2_656 2_656 ?
O1 K2 P1 26.45(3) . . ?
O1 K2 P1 101.12(3) . 2_656 ?
O1 K2 P1 27.87(3) 2_656 2_656 ?
O1 K2 P1 98.29(3) 2_656 . ?
O1 K2 O1 93.97(4) . 2_656 ?
O1 K2 C1 125.85(4) 2_656 . ?
O1 K2 C1 51.91(4) . . ?
O2 K2 K1 45.61(3) . 2_656 ?
O2 K2 K1 44.90(3) . . ?
O2 K2 K2 90.15(3) . 2_656 ?
O2 K2 P1 115.20(3) . 2_656 ?
O2 K2 P1 114.14(3) . . ?
O2 K2 O1 88.24(4) . 2_656 ?
O2 K2 O1 88.02(4) . . ?
O2 K2 O4 113.05(5) . . ?
O2 K2 C1 124.37(4) . . ?
O4 K2 K1 148.82(4) . . ?
O4 K2 K1 122.82(4) . 2_656 ?
O4 K2 K2 149.83(4) . 2_656 ?
O4 K2 P1 123.72(4) . . ?
O4 K2 P1 93.56(4) . 2_656 ?
O4 K2 O1 112.06(5) . 2_656 ?
O4 K2 O1 146.16(5) . . ?
O4 K2 C1 94.46(5) . . ?
C1 K2 K1 87.22(3) . . ?
C1 K2 K1 142.69(3) . 2_656 ?
C1 K2 K2 87.16(3) . 2_656 ?
C1 K2 P1 32.22(3) . . ?
K2 P1 K2 66.787(14) 2_656 . ?
O1 P1 K2 54.67(5) . 2_656 ?
O1 P1 K2 50.71(5) . . ?
O1 P1 C1 104.48(7) . . ?
O1 P1 C10 110.33(7) . . ?
C1 P1 K2 138.66(6) . 2_656 ?
C1 P1 K2 72.77(5) . . ?
C10 P1 K2 154.01(6) . . ?
C10 P1 K2 120.18(5) . 2_656 ?
C10 P1 C1 99.97(7) . . ?
K1 P2 K1 71.331(15) . 2_656 ?
O2 P2 K1 51.67(5) . . ?
O2 P2 K1 52.69(4) . 2_656 ?
O2 P2 C19 110.13(8) . . ?
O2 P2 C28A 106.0(4) . . ?
O2 P2 C28B 100.1(5) . . ?
C19 P2 K1 151.41(6) . 2_656 ?
C19 P2 K1 118.65(6) . . ?
C19 P2 C28B 98.7(6) . . ?
C28A P2 K1 67.5(4) . 2_656 ?
C28A P2 K1 137.8(4) . . ?
C28A P2 C19 102.1(4) . . ?
C28B P2 K1 138.2(6) . . ?
K1 O1 K2 91.91(4) . 2_656 ?
K1 O1 K2 91.16(4) . . ?
K2 O1 K2 85.90(4) . 2_656 ?
P1 O1 K1 163.62(7) . . ?
P1 O1 K2 102.84(6) . . ?
P1 O1 K2 97.46(6) . 2_656 ?
K1 O2 K1 92.99(4) . 2_656 ?
K2 O2 K1 91.94(4) . . ?
K2 O2 K1 91.68(4) . 2_656 ?
P2 O2 K1 101.07(6) . . ?
P2 O2 K1 100.25(6) . 2_656 ?
P2 O2 K2 161.76(7) . . ?
C37 O3 K1 133.55(17) . . ?
C40 O3 K1 120.46(15) . . ?
C40 O3 C37 105.8(2) . . ?
C41 O4 K2 130.55(15) . . ?
C44 O4 K2 118.57(15) . . ?
C44 O4 C41 107.31(19) . . ?
P1 C1 K2 75.01(5) . . ?
C2 C1 K2 100.56(11) . . ?
C2 C1 P1 123.34(14) . . ?
C6 C1 K2 89.96(11) . . ?
C6 C1 P1 118.85(14) . . ?
C6 C1 C2 117.58(16) . . ?
C1 C2 C7 122.16(16) . . ?
C3 C2 C1 120.16(18) . . ?
C3 C2 C7 117.67(18) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C8 121.2(2) . . ?
C5 C4 C3 117.38(18) . . ?
C5 C4 C8 121.4(2) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C9 123.17(17) . . ?
C5 C6 C1 120.12(19) . . ?
C5 C6 C9 116.69(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 126.58(13) . . ?
C11 C10 C15 117.02(16) . . ?
C15 C10 P1 115.93(13) . . ?
C10 C11 C16 123.95(16) . . ?
C12 C11 C10 119.72(17) . . ?
C12 C11 C16 116.31(17) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.02(19) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 117.08(17) . . ?
C12 C13 C17 121.5(2) . . ?
C14 C13 C17 121.36(19) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.01(18) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C18 121.33(16) . . ?
C14 C15 C10 120.83(17) . . ?
C14 C15 C18 117.83(17) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 124.82(13) . . ?
C20 C19 C24 117.70(16) . . ?
C24 C19 P2 116.68(14) . . ?
C19 C20 C25 124.28(15) . . ?
C21 C20 C19 119.44(17) . . ?
C21 C20 C25 116.28(17) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.85(18) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C26 121.1(2) . . ?
C23 C22 C21 117.35(17) . . ?
C23 C22 C26 121.55(19) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.11(18) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C27 122.19(16) . . ?
C23 C24 C19 120.43(18) . . ?
C23 C24 C27 117.38(17) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28A K1 81.4(4) . 2_656 ?
C29A C28A K1 84.8(6) . 2_656 ?
C29A C28A P2 121.1(6) . . ?
C33A C28A K1 96.8(7) . 2_656 ?
C33A C28A P2 120.2(9) . . ?
C33A C28A C29A 118.2(9) . . ?
P2 C28B K1 77.4(6) . 2_656 ?
C29B C28B P2 117.5(8) . . ?
C29B C28B C33B 116.1(13) . . ?
C33B C28B P2 126.4(14) . . ?
C28A C29A K1 70.1(6) . 2_656 ?
C28A C29A C34A 120.9(7) . . ?
C30A C29A K1 107.5(5) . 2_656 ?
C30A C29A C28A 120.2(6) . . ?
C30A C29A C34A 118.8(7) . . ?
C34A C29A K1 91.6(5) . 2_656 ?
C28B C29B C34B 123.0(11) . . ?
C30B C29B C28B 120.5(9) . . ?
C30B C29B C34B 116.4(12) . . ?
C29A C30A H30A 118.5 . . ?
C31A C30A C29A 123.0(7) . . ?
C31A C30A H30A 118.5 . . ?
C29B C30B H30B 119.3 . . ?
C31B C30B C29B 121.5(11) . . ?
C31B C30B H30B 119.3 . . ?
C30A C31A C32A 117.0(7) . . ?
C30A C31A C35A 122.2(7) . . ?
C32A C31A C35A 120.8(7) . . ?
C30B C31B C35B 120.2(12) . . ?
C32B C31B C30B 119.1(12) . . ?
C32B C31B C35B 120.6(9) . . ?
C31A C32A H32A 118.8 . . ?
C31A C32A C33A 122.3(7) . . ?
C33A C32A H32A 118.8 . . ?
C31B C32B H32B 119.5 . . ?
C31B C32B C33B 120.9(13) . . ?
C33B C32B H32B 119.5 . . ?
C28A C33A C32A 119.1(10) . . ?
C28A C33A C36A 127.7(12) . . ?
C32A C33A C36A 113.2(10) . . ?
C32B C33B C28B 121.8(19) . . ?
C32B C33B C36B 124.7(19) . . ?
C36B C33B C28B 114(2) . . ?
C29A C34A H34A 109.5 . . ?
C29A C34A H34B 109.5 . . ?
C29A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C29B C34B H34D 109.5 . . ?
C29B C34B H34E 109.5 . . ?
C29B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C31A C35A H35A 109.5 . . ?
C31A C35A H35B 109.5 . . ?
C31A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C31B C35B H35D 109.5 . . ?
C31B C35B H35E 109.5 . . ?
C31B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O3 C37 H37A 110.1 . . ?
O3 C37 H37B 110.1 . . ?
O3 C37 C38 108.0(2) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C37 C38 C39 104.7(2) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C38 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 C38 103.5(2) . . ?
C40 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
O3 C40 C39 105.4(2) . . ?
O3 C40 H40A 110.7 . . ?
O3 C40 H40B 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
O4 C41 H41A 110.4 . . ?
O4 C41 H41B 110.4 . . ?
O4 C41 C42 106.5(2) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C41 C42 C43 105.1(2) . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C42 C43 C44 102.0(2) . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
O4 C44 C43 105.5(2) . . ?
O4 C44 H44A 110.6 . . ?
O4 C44 H44B 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 P2 O2 K1 95.13(5) . . . 2_656 ?
K1 P2 O2 K1 -95.13(5) 2_656 . . . ?
K1 P2 O2 K2 -134.8(3) . . . . ?
K1 P2 O2 K2 130.1(3) 2_656 . . . ?
K1 P2 C19 C20 41.11(18) . . . . ?
K1 P2 C19 C20 -62.8(2) 2_656 . . . ?
K1 P2 C19 C24 -128.37(13) . . . . ?
K1 P2 C19 C24 127.73(13) 2_656 . . . ?
K1 P2 C28A K1 -13.1(6) . . . 2_656 ?
K1 P2 C28A C29A 65.4(11) . . . . ?
K1 P2 C28A C29A 78.5(9) 2_656 . . . ?
K1 P2 C28A C33A -106.0(10) . . . . ?
K1 P2 C28A C33A -92.9(10) 2_656 . . . ?
K1 O3 C37 C38 -146.22(19) . . . . ?
K1 O3 C40 C39 139.39(17) . . . . ?
K1 C28A C29A C30A -99.2(8) 2_656 . . . ?
K1 C28A C29A C34A 79.5(8) 2_656 . . . ?
K1 C28A C33A C32A 92.5(12) 2_656 . . . ?
K1 C28A C33A C36A -85.1(14) 2_656 . . . ?
K1 C28B C29B C30B -105.2(12) 2_656 . . . ?
K1 C28B C29B C34B 72.1(13) 2_656 . . . ?
K1 C28B C33B C32B 93(2) 2_656 . . . ?
K1 C28B C33B C36B -88(2) 2_656 . . . ?
K1 C29A C30A C31A -75.9(8) 2_656 . . . ?
K1 C29B C30B C31B -77.6(13) 2_656 . . . ?
K2 P1 O1 K1 -148.1(3) . . . . ?
K2 P1 O1 K1 124.4(3) 2_656 . . . ?
K2 P1 O1 K2 -87.47(5) 2_656 . . . ?
K2 P1 O1 K2 87.47(5) . . . 2_656 ?
K2 P1 C1 K2 12.24(9) 2_656 . . . ?
K2 P1 C1 C2 92.91(15) . . . . ?
K2 P1 C1 C2 105.16(15) 2_656 . . . ?
K2 P1 C1 C6 -69.23(17) 2_656 . . . ?
K2 P1 C1 C6 -81.48(14) . . . . ?
K2 P1 C10 C11 43.4(2) . . . . ?
K2 P1 C10 C11 -55.40(17) 2_656 . . . ?
K2 P1 C10 C15 116.42(12) 2_656 . . . ?
K2 P1 C10 C15 -144.82(11) . . . . ?
K2 O4 C41 C42 145.11(18) . . . . ?
K2 O4 C44 C43 -129.41(18) . . . . ?
K2 C1 C2 C3 -97.74(17) . . . . ?
K2 C1 C2 C7 81.19(17) . . . . ?
K2 C1 C6 C5 105.01(17) . . . . ?
K2 C1 C6 C9 -73.39(18) . . . . ?
P1 C1 C2 C3 -176.65(14) . . . . ?
P1 C1 C2 C7 2.3(2) . . . . ?
P1 C1 C6 C5 177.81(15) . . . . ?
P1 C1 C6 C9 -0.6(3) . . . . ?
P1 C10 C11 C12 178.08(13) . . . . ?
P1 C10 C11 C16 -0.5(3) . . . . ?
P1 C10 C15 C14 -177.64(13) . . . . ?
P1 C10 C15 C18 1.3(2) . . . . ?
P2 C19 C20 C21 -173.21(14) . . . . ?
P2 C19 C20 C25 7.0(3) . . . . ?
P2 C19 C24 C23 172.09(15) . . . . ?
P2 C19 C24 C27 -7.7(2) . . . . ?
P2 C28A C29A K1 -76.6(8) . . . 2_656 ?
P2 C28A C29A C30A -175.8(7) . . . . ?
P2 C28A C29A C34A 2.9(14) . . . . ?
P2 C28A C33A C32A 176.5(11) . . . . ?
P2 C28A C33A C36A -1.2(18) . . . . ?
P2 C28B C29B K1 -73.7(10) . . . 2_656 ?
P2 C28B C29B C30B -179.0(11) . . . . ?
P2 C28B C29B C34B -2(2) . . . . ?
P2 C28B C33B C32B 178.1(17) . . . . ?
P2 C28B C33B C36B -3(3) . . . . ?
O1 P1 C1 K2 -40.11(6) . . . . ?
O1 P1 C1 C2 52.81(16) . . . . ?
O1 P1 C1 C6 -121.58(14) . . . . ?
O1 P1 C10 C11 4.73(17) . . . . ?
O1 P1 C10 C15 176.55(12) . . . . ?
O2 P2 C19 C20 -15.35(18) . . . . ?
O2 P2 C19 C24 175.16(13) . . . . ?
O2 P2 C28A K1 36.7(3) . . . 2_656 ?
O2 P2 C28A C29A 115.3(9) . . . . ?
O2 P2 C28A C33A -56.1(10) . . . . ?
O3 C37 C38 C39 -9.7(4) . . . . ?
O4 C41 C42 C43 -11.0(3) . . . . ?
C1 P1 O1 K1 -95.5(3) . . . . ?
C1 P1 O1 K2 140.13(6) . . . 2_656 ?
C1 P1 O1 K2 52.66(7) . . . . ?
C1 P1 C10 C11 114.35(16) . . . . ?
C1 P1 C10 C15 -73.83(14) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
C2 C1 C6 C9 -175.30(18) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C8 179.6(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C4 C5 C6 C9 176.6(2) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
C6 C1 C2 C7 176.73(17) . . . . ?
C7 C2 C3 C4 -178.93(19) . . . . ?
C8 C4 C5 C6 -178.7(2) . . . . ?
C10 P1 O1 K1 11.2(3) . . . . ?
C10 P1 O1 K2 159.30(6) . . . . ?
C10 P1 O1 K2 -113.23(6) . . . 2_656 ?
C10 P1 C1 K2 -154.29(6) . . . . ?
C10 P1 C1 C2 -61.38(16) . . . . ?
C10 P1 C1 C6 124.23(14) . . . . ?
C10 C11 C12 C13 -3.2(3) . . . . ?
C11 C10 C15 C14 -5.0(2) . . . . ?
C11 C10 C15 C18 173.95(16) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C17 -178.43(18) . . . . ?
C12 C13 C14 C15 2.9(3) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C13 C14 C15 C18 -178.62(17) . . . . ?
C15 C10 C11 C12 6.3(2) . . . . ?
C15 C10 C11 C16 -172.22(17) . . . . ?
C16 C11 C12 C13 175.42(18) . . . . ?
C17 C13 C14 C15 179.87(17) . . . . ?
C19 P2 O2 K1 111.17(7) . . . . ?
C19 P2 O2 K1 -153.70(6) . . . 2_656 ?
C19 P2 O2 K2 -23.6(3) . . . . ?
C19 P2 C28A K1 152.05(12) . . . 2_656 ?
C19 P2 C28A C29A -129.4(9) . . . . ?
C19 P2 C28A C33A 59.2(10) . . . . ?
C19 C20 C21 C22 3.1(3) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C20 C19 C24 C27 -177.98(19) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C20 C21 C22 C26 179.00(18) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
C22 C23 C24 C27 -179.11(19) . . . . ?
C24 C19 C20 C21 -3.8(3) . . . . ?
C24 C19 C20 C25 176.38(18) . . . . ?
C25 C20 C21 C22 -177.05(19) . . . . ?
C26 C22 C23 C24 178.88(18) . . . . ?
C28A P2 O2 K1 -44.0(4) . . . 2_656 ?
C28A P2 O2 K1 -139.1(4) . . . . ?
C28A P2 O2 K2 86.1(5) . . . . ?
C28A P2 C19 C20 -127.6(4) . . . . ?
C28A P2 C19 C24 62.9(4) . . . . ?
C28A C29A C30A C31A 0.9(13) . . . . ?
C28B P2 O2 K1 -50.5(6) . . . 2_656 ?
C28B P2 O2 K1 -145.6(6) . . . . ?
C28B P2 O2 K2 79.7(6) . . . . ?
C28B P2 C19 C20 -119.6(5) . . . . ?
C28B P2 C19 C24 71.0(5) . . . . ?
C28B C29B C30B C31B 1(2) . . . . ?
C29A C28A C33A C32A 4.8(17) . . . . ?
C29A C28A C33A C36A -172.8(13) . . . . ?
C29A C30A C31A C32A 1.8(12) . . . . ?
C29A C30A C31A C35A 179.3(8) . . . . ?
C29B C28B C33B C32B 0(3) . . . . ?
C29B C28B C33B C36B 179(2) . . . . ?
C29B C30B C31B C32B -1(2) . . . . ?
C29B C30B C31B C35B 176.9(13) . . . . ?
C30A C31A C32A C33A -1.1(14) . . . . ?
C30B C31B C32B C33B 0(3) . . . . ?
C31A C32A C33A C28A -2.2(18) . . . . ?
C31A C32A C33A C36A 175.7(10) . . . . ?
C31B C32B C33B C28B 0(3) . . . . ?
C31B C32B C33B C36B -179(2) . . . . ?
C33A C28A C29A K1 94.9(10) . . . 2_656 ?
C33A C28A C29A C30A -4.2(14) . . . . ?
C33A C28A C29A C34A 174.4(10) . . . . ?
C33B C28B C29B K1 104.5(15) . . . 2_656 ?
C33B C28B C29B C30B -1(2) . . . . ?
C33B C28B C29B C34B 176.5(16) . . . . ?
C34A C29A C30A C31A -177.8(8) . . . . ?
C34B C29B C30B C31B -176.2(13) . . . . ?
C35A C31A C32A C33A -178.7(11) . . . . ?
C35B C31B C32B C33B -177.6(18) . . . . ?
C37 O3 C40 C39 -36.7(3) . . . . ?
C37 C38 C39 C40 -11.9(3) . . . . ?
C38 C39 C40 O3 29.7(3) . . . . ?
C40 O3 C37 C38 29.2(4) . . . . ?
C41 O4 C44 C43 31.5(3) . . . . ?
C41 C42 C43 C44 28.8(3) . . . . ?
C42 C43 C44 O4 -37.4(3) . . . . ?
C44 O4 C41 C42 -12.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.240 0.250 181.1 36.8 ?
2 0.000 0.760 0.750 181.1 36.8 ?
3 0.500 0.260 0.750 181.1 36.8 ?
4 0.500 0.740 0.250 181.1 36.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-05-03
_olex2_date_sample_submission    2022-05-02
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fo7313
_database_code_depnum_ccdc_archive 'CCDC 2330422'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H80 K2 O10 P2'
_chemical_formula_sum            'C52 H80 K2 O10 P2'
_chemical_formula_weight         1005.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   11.8451(2)
_cell_length_b                   19.0701(3)
_cell_length_c                   24.4414(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.8140(10)
_cell_angle_gamma                90
_cell_volume                     5469.74(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    69655
_cell_measurement_theta_min      1.359
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.285
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69655
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.359
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             24374
_reflns_number_gt                19160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    0.964

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0056P)²+13.6155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.39(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24374
_refine_ls_number_parameters     1222
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
K1A K 1.13187(13) 0.62831(10) 0.52976(6) 0.0236(4) Uani 1 1 d . . . . .
K2A K 0.86208(13) 0.62569(9) 0.46844(6) 0.0232(4) Uani 1 1 d . . . . .
P1A P 0.98850(15) 0.53448(11) 0.61582(8) 0.0183(4) Uani 1 1 d . . . . .
P2A P 1.00664(15) 0.71804(11) 0.38184(8) 0.0177(4) Uani 1 1 d . . . . .
O1A O 0.9410(5) 0.5829(3) 0.5667(2) 0.0215(12) Uani 1 1 d . . . . .
O2A O 1.0529(4) 0.6707(3) 0.4313(2) 0.0202(11) Uani 1 1 d . . . . .
O3A O 1.3488(4) 0.5713(3) 0.5060(2) 0.0319(12) Uani 1 1 d D . . . .
O4A O 1.3362(4) 0.6617(3) 0.5989(2) 0.0306(12) Uani 1 1 d D . . . .
O5A O 1.1447(5) 0.7450(3) 0.6043(2) 0.0306(12) Uani 1 1 d D . . . .
O6A O 0.9425(4) 0.7546(3) 0.5279(2) 0.0272(11) Uani 1 1 d D . . . .
O7A O 0.6419(4) 0.6838(3) 0.4899(2) 0.0319(13) Uani 1 1 d D . . . .
O8A O 0.6565(4) 0.5930(3) 0.3975(2) 0.0287(11) Uani 1 1 d D . . . .
O9A O 0.8461(4) 0.5088(3) 0.3947(2) 0.0288(11) Uani 1 1 d D . . . .
O10A O 1.0475(4) 0.4981(3) 0.4701(2) 0.0263(11) Uani 1 1 d D . . . .
C1A C 0.9835(6) 0.5927(4) 0.6773(3) 0.0169(15) Uani 1 1 d . . . . .
C2A C 0.8853(7) 0.6272(4) 0.6872(3) 0.0206(17) Uani 1 1 d . . . . .
C3A C 0.8899(7) 0.6782(4) 0.7292(3) 0.0223(17) Uani 1 1 d . . . . .
H3AA H 0.822457 0.702935 0.734134 0.027 Uiso 1 1 calc R U . . .
C4A C 0.9904(8) 0.6932(4) 0.7638(3) 0.0227(17) Uani 1 1 d . . . . .
C5A C 1.0883(7) 0.6571(5) 0.7539(3) 0.0243(18) Uani 1 1 d . . . . .
H5AA H 1.157890 0.666449 0.776926 0.029 Uiso 1 1 calc R U . . .
C6A C 1.0883(6) 0.6082(4) 0.7117(3) 0.0173(16) Uani 1 1 d . . . . .
C7A C 0.7715(7) 0.6153(4) 0.6538(3) 0.0241(18) Uani 1 1 d . . . . .
H7AA H 0.775730 0.626654 0.615024 0.036 Uiso 1 1 calc R U . . .
H7AB H 0.714634 0.645476 0.667664 0.036 Uiso 1 1 calc R U . . .
H7AC H 0.749456 0.566102 0.656835 0.036 Uiso 1 1 calc R U . . .
C8A C 0.9922(8) 0.7446(5) 0.8100(3) 0.032(2) Uani 1 1 d . . . . .
H8AA H 1.065256 0.741338 0.834073 0.048 Uiso 1 1 calc R U . . .
H8AB H 0.930019 0.733995 0.831344 0.048 Uiso 1 1 calc R U . . .
H8AC H 0.982525 0.792149 0.794894 0.048 Uiso 1 1 calc R U . . .
C9A C 1.1984(7) 0.5738(5) 0.7043(3) 0.0261(19) Uani 1 1 d . . . . .
H9AA H 1.259771 0.593548 0.730811 0.039 Uiso 1 1 calc R U . . .
H9AB H 1.214997 0.582062 0.666667 0.039 Uiso 1 1 calc R U . . .
H9AC H 1.192806 0.523269 0.710695 0.039 Uiso 1 1 calc R U . . .
C10A C 0.8776(6) 0.4699(4) 0.6281(3) 0.0187(16) Uani 1 1 d . . . . .
C11A C 0.7782(7) 0.4555(4) 0.5894(3) 0.0215(17) Uani 1 1 d . . . . .
C12A C 0.7038(7) 0.4025(5) 0.6018(3) 0.0252(18) Uani 1 1 d . . . . .
H12A H 0.637574 0.393398 0.576254 0.030 Uiso 1 1 calc R U . . .
C13A C 0.7222(7) 0.3626(5) 0.6496(4) 0.028(2) Uani 1 1 d . . . . .
C14A C 0.8182(8) 0.3751(4) 0.6855(4) 0.028(2) Uani 1 1 d . . . . .
H14A H 0.832066 0.347909 0.718304 0.034 Uiso 1 1 calc R U . . .
C15A C 0.8979(7) 0.4269(4) 0.6757(4) 0.0223(18) Uani 1 1 d . . . . .
C16A C 0.7487(7) 0.4924(5) 0.5364(3) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.680567 0.471103 0.515815 0.045 Uiso 1 1 calc R U . . .
H16B H 0.812304 0.488830 0.514744 0.045 Uiso 1 1 calc R U . . .
H16C H 0.733728 0.541928 0.543440 0.045 Uiso 1 1 calc R U . . .
C17A C 0.6371(8) 0.3064(5) 0.6616(4) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.559364 0.324494 0.652615 0.052 Uiso 1 1 calc R U . . .
H17B H 0.651003 0.293671 0.700759 0.052 Uiso 1 1 calc R U . . .
H17C H 0.646327 0.264787 0.639016 0.052 Uiso 1 1 calc R U . . .
C18A C 1.0046(8) 0.4349(5) 0.7168(4) 0.032(2) Uani 1 1 d . . . . .
H18A H 1.071755 0.429446 0.697800 0.048 Uiso 1 1 calc R U . . .
H18B H 1.005594 0.398834 0.745475 0.048 Uiso 1 1 calc R U . . .
H18C H 1.005554 0.481418 0.733843 0.048 Uiso 1 1 calc R U . . .
C19A C 1.1201(7) 0.7827(4) 0.3689(3) 0.0203(17) Uani 1 1 d . . . . .
C20A C 1.2181(7) 0.7990(4) 0.4068(3) 0.0203(17) Uani 1 1 d . . . . .
C21A C 1.2937(7) 0.8494(4) 0.3946(4) 0.0241(18) Uani 1 1 d . . . . .
H21A H 1.359693 0.857901 0.420466 0.029 Uiso 1 1 calc R U . . .
C22A C 1.2781(8) 0.8885(5) 0.3464(4) 0.0270(19) Uani 1 1 d . . . . .
C23A C 1.1759(7) 0.8759(4) 0.3101(4) 0.0245(19) Uani 1 1 d . . . . .
H23A H 1.158834 0.903543 0.277734 0.029 Uiso 1 1 calc R U . . .
C24A C 1.1012(7) 0.8240(4) 0.3214(3) 0.0242(19) Uani 1 1 d . . . . .
C25A C 1.2494(8) 0.7598(5) 0.4625(3) 0.0277(19) Uani 1 1 d . . . . .
H25A H 1.317282 0.781311 0.483198 0.042 Uiso 1 1 calc R U . . .
H25B H 1.264944 0.710467 0.455248 0.042 Uiso 1 1 calc R U . . .
H25C H 1.185698 0.762989 0.484086 0.042 Uiso 1 1 calc R U . . .
C26A C 1.3615(8) 0.9427(5) 0.3340(4) 0.040(2) Uani 1 1 d . . . . .
H26A H 1.330479 0.968449 0.300650 0.059 Uiso 1 1 calc R U . . .
H26B H 1.433015 0.919928 0.328150 0.059 Uiso 1 1 calc R U . . .
H26C H 1.375803 0.975352 0.365155 0.059 Uiso 1 1 calc R U . . .
C27A C 0.9933(7) 0.8168(5) 0.2801(3) 0.0250(18) Uani 1 1 d . . . . .
H27A H 0.928568 0.806747 0.299938 0.037 Uiso 1 1 calc R U . . .
H27B H 1.002676 0.778384 0.254508 0.037 Uiso 1 1 calc R U . . .
H27C H 0.979274 0.860646 0.259394 0.037 Uiso 1 1 calc R U . . .
C28A C 1.0086(7) 0.6595(4) 0.3198(3) 0.0183(16) Uani 1 1 d . . . . .
C29A C 1.1097(7) 0.6221(4) 0.3097(3) 0.0184(16) Uani 1 1 d . . . . .
C30A C 1.1036(7) 0.5737(5) 0.2678(3) 0.0226(17) Uani 1 1 d . . . . .
H30A H 1.171053 0.550034 0.261399 0.027 Uiso 1 1 calc R U . . .
C31A C 1.0012(7) 0.5582(5) 0.2343(3) 0.0248(18) Uani 1 1 d . . . . .
C32A C 0.9044(7) 0.5930(4) 0.2439(3) 0.0228(18) Uani 1 1 d . . . . .
H32A H 0.834171 0.583022 0.221597 0.027 Uiso 1 1 calc R U . . .
C33A C 0.9073(7) 0.6433(5) 0.2864(3) 0.0238(18) Uani 1 1 d . . . . .
C34A C 1.2251(6) 0.6359(5) 0.3441(3) 0.0241(18) Uani 1 1 d . . . . .
H34A H 1.279034 0.599181 0.336843 0.036 Uiso 1 1 calc R U . . .
H34B H 1.216421 0.635686 0.383433 0.036 Uiso 1 1 calc R U . . .
H34C H 1.254029 0.681667 0.334200 0.036 Uiso 1 1 calc R U . . .
C35A C 0.9975(8) 0.5050(5) 0.1876(3) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.925259 0.479329 0.184094 0.055 Uiso 1 1 calc R U . . .
H35B H 1.061007 0.472024 0.195610 0.055 Uiso 1 1 calc R U . . .
H35C H 1.003889 0.529574 0.152874 0.055 Uiso 1 1 calc R U . . .
C36A C 0.7938(7) 0.6778(5) 0.2941(4) 0.0276(19) Uani 1 1 d . . . . .
H36A H 0.783796 0.676483 0.333212 0.041 Uiso 1 1 calc R U . . .
H36B H 0.731218 0.652281 0.272360 0.041 Uiso 1 1 calc R U . . .
H36C H 0.793735 0.726578 0.281553 0.041 Uiso 1 1 calc R U . . .
C37A C 1.3336(7) 0.5054(5) 0.4801(4) 0.044(2) Uani 1 1 d . . . . .
H37A H 1.408029 0.485504 0.475712 0.065 Uiso 1 1 calc R U . . .
H37B H 1.288104 0.510926 0.443763 0.065 Uiso 1 1 calc R U . . .
H37C H 1.293889 0.474027 0.502886 0.065 Uiso 1 1 calc R U . . .
C38A C 1.4228(6) 0.5684(4) 0.5558(3) 0.0306(17) Uani 1 1 d D . . . .
H38A H 1.497524 0.549659 0.548936 0.037 Uiso 1 1 calc R U . . .
H38B H 1.391193 0.536320 0.581728 0.037 Uiso 1 1 calc R U . . .
C39A C 1.4388(7) 0.6393(5) 0.5812(4) 0.046(2) Uani 1 1 d D . . . .
H39A H 1.500041 0.637659 0.613026 0.055 Uiso 1 1 calc R U . . .
H39B H 1.461646 0.672846 0.553813 0.055 Uiso 1 1 calc R U . . .
C40A C 1.3477(6) 0.7312(4) 0.6204(3) 0.0286(17) Uani 1 1 d D . . . .
H40A H 1.360154 0.764221 0.590534 0.034 Uiso 1 1 calc R U . . .
H40B H 1.414577 0.733726 0.649412 0.034 Uiso 1 1 calc R U . . .
C41A C 1.2411(7) 0.7515(5) 0.6444(3) 0.0356(19) Uani 1 1 d D . . . .
H41A H 1.232393 0.720935 0.676272 0.043 Uiso 1 1 calc R U . . .
H41B H 1.247847 0.800591 0.657701 0.043 Uiso 1 1 calc R U . . .
C42A C 1.0509(6) 0.7812(4) 0.6203(3) 0.0218(14) Uani 1 1 d D . . . .
H42A H 1.058898 0.832133 0.613722 0.026 Uiso 1 1 calc R U . . .
H42B H 1.047680 0.773921 0.660108 0.026 Uiso 1 1 calc R U . . .
C43A C 0.9418(6) 0.7538(4) 0.5864(3) 0.0271(17) Uani 1 1 d D . . . .
H43A H 0.928855 0.705036 0.598040 0.032 Uiso 1 1 calc R U . . .
H43B H 0.876868 0.782450 0.595115 0.032 Uiso 1 1 calc R U . . .
C44A C 0.9498(7) 0.8227(4) 0.5054(3) 0.0315(17) Uani 1 1 d D . . . .
H44A H 0.937798 0.820005 0.465028 0.047 Uiso 1 1 calc R U . . .
H44B H 1.025352 0.842456 0.517841 0.047 Uiso 1 1 calc R U . . .
H44C H 0.891309 0.852814 0.517944 0.047 Uiso 1 1 calc R U . . .
C45A C 0.6545(7) 0.7514(5) 0.5161(4) 0.047(2) Uani 1 1 d . . . . .
H45A H 0.579875 0.768258 0.523360 0.070 Uiso 1 1 calc R U . . .
H45B H 0.686672 0.784485 0.491699 0.070 Uiso 1 1 calc R U . . .
H45C H 0.705691 0.747426 0.550984 0.070 Uiso 1 1 calc R U . . .
C46A C 0.5716(8) 0.6916(6) 0.4385(4) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.609441 0.721673 0.413440 0.054 Uiso 1 1 calc R U . . .
H46B H 0.497972 0.713275 0.443811 0.054 Uiso 1 1 calc R U . . .
C47A C 0.5530(6) 0.6188(5) 0.4147(3) 0.0336(19) Uani 1 1 d . . . . .
H47A H 0.528375 0.586955 0.442827 0.040 Uiso 1 1 calc R U . . .
H47B H 0.492055 0.619938 0.382656 0.040 Uiso 1 1 calc R U . . .
C48A C 0.6437(7) 0.5241(5) 0.3778(4) 0.037(2) Uani 1 1 d . . . . .
H48A H 0.576174 0.521230 0.349160 0.044 Uiso 1 1 calc R U . . .
H48B H 0.631229 0.492275 0.408404 0.044 Uiso 1 1 calc R U . . .
C49A C 0.7476(6) 0.5017(4) 0.3538(3) 0.0294(17) Uani 1 1 d D . . . .
H49A H 0.739318 0.452316 0.341528 0.035 Uiso 1 1 calc R U . . .
H49B H 0.756751 0.531140 0.321349 0.035 Uiso 1 1 calc R U . . .
C50A C 0.9416(7) 0.4731(5) 0.3781(4) 0.036(2) Uani 1 1 d . . . . .
H50A H 0.945249 0.482122 0.338447 0.044 Uiso 1 1 calc R U . . .
H50B H 0.933348 0.421960 0.383172 0.044 Uiso 1 1 calc R U . . .
C51A C 1.0490(6) 0.4984(4) 0.4120(3) 0.0263(16) Uani 1 1 d . . . . .
H51A H 1.112998 0.468633 0.403646 0.032 Uiso 1 1 calc R U . . .
H51B H 1.064402 0.546843 0.400397 0.032 Uiso 1 1 calc R U . . .
C52A C 1.0406(7) 0.4288(4) 0.4922(3) 0.0359(18) Uani 1 1 d . . . . .
H52A H 1.053279 0.430980 0.532643 0.054 Uiso 1 1 calc R U . . .
H52B H 1.098779 0.399016 0.479180 0.054 Uiso 1 1 calc R U . . .
H52C H 0.964897 0.409214 0.479937 0.054 Uiso 1 1 calc R U . . .
K1B K 0.13706(13) 0.13510(9) 0.53949(6) 0.0227(4) Uani 1 1 d . . . . .
K2B K -0.14145(14) 0.11486(10) 0.46348(7) 0.0256(4) Uani 1 1 d . . . . .
P1B P -0.01237(16) 0.02260(11) 0.61028(8) 0.0204(4) Uani 1 1 d . . . . .
P2B P 0.00821(16) 0.22638(11) 0.39276(8) 0.0194(4) Uani 1 1 d . . . . .
O1B O -0.0549(5) 0.0684(3) 0.5590(2) 0.0268(13) Uani 1 1 d . . . . .
O2B O 0.0510(5) 0.1804(3) 0.4438(2) 0.0243(12) Uani 1 1 d . . . . .
O3B O 0.2490(6) 0.0082(4) 0.5210(4) 0.079(2) Uani 1 1 d D . . . .
O4B O 0.3773(5) 0.1249(3) 0.5592(3) 0.063(2) Uani 1 1 d D . . . .
O5B O 0.2605(6) 0.2180(4) 0.6207(2) 0.061(2) Uani 1 1 d D . . . .
O6B O 0.0489(6) 0.2673(3) 0.5696(3) 0.0539(17) Uani 1 1 d D . . . .
O7B O -0.2827(5) 0.2626(3) 0.4499(3) 0.0523(16) Uani 1 1 d D . . . .
O8B O -0.3774(5) 0.1343(3) 0.4704(3) 0.0491(16) Uani 1 1 d D . . . .
O9B O -0.3022(6) 0.0468(3) 0.3879(2) 0.0603(19) Uani 1 1 d D U . . .
O10B O -0.0899(7) -0.0154(3) 0.4206(3) 0.063(2) Uani 1 1 d D . . . .
C1B C -0.0137(6) 0.0852(4) 0.6692(3) 0.0190(16) Uani 1 1 d . . . . .
C2B C -0.1091(7) 0.1222(4) 0.6795(3) 0.0209(17) Uani 1 1 d . . . . .
C3B C -0.1020(7) 0.1721(4) 0.7222(3) 0.0253(18) Uani 1 1 d . . . . .
H3BA H -0.168561 0.197594 0.727501 0.030 Uiso 1 1 calc R U . . .
C4B C -0.0018(8) 0.1854(5) 0.7567(3) 0.0276(19) Uani 1 1 d . . . . .
C5B C 0.0957(7) 0.1480(5) 0.7457(3) 0.0256(18) Uani 1 1 d . . . . .
H5BA H 0.166302 0.156377 0.768274 0.031 Uiso 1 1 calc R U . . .
C6B C 0.0921(7) 0.1005(4) 0.7040(3) 0.0209(17) Uani 1 1 d . . . . .
C7B C -0.2245(7) 0.1121(5) 0.6450(4) 0.032(2) Uani 1 1 d . . . . .
H7BA H -0.216316 0.115766 0.605751 0.047 Uiso 1 1 calc R U . . .
H7BB H -0.277184 0.148229 0.654575 0.047 Uiso 1 1 calc R U . . .
H7BC H -0.254386 0.065622 0.652460 0.047 Uiso 1 1 calc R U . . .
C8B C 0.0027(9) 0.2364(5) 0.8038(4) 0.041(2) Uani 1 1 d . . . . .
H8BA H -0.063171 0.228934 0.823430 0.062 Uiso 1 1 calc R U . . .
H8BB H 0.001006 0.284421 0.789405 0.062 Uiso 1 1 calc R U . . .
H8BC H 0.073042 0.229175 0.829263 0.062 Uiso 1 1 calc R U . . .
C9B C 0.2023(8) 0.0643(5) 0.6962(4) 0.032(2) Uani 1 1 d . . . . .
H9BA H 0.266777 0.091511 0.714564 0.048 Uiso 1 1 calc R U . . .
H9BB H 0.208086 0.060655 0.656720 0.048 Uiso 1 1 calc R U . . .
H9BC H 0.203521 0.017211 0.712396 0.048 Uiso 1 1 calc R U . . .
C10B C -0.1268(6) -0.0373(4) 0.6266(3) 0.0181(16) Uani 1 1 d . . . . .
C11B C -0.2274(7) -0.0522(4) 0.5897(4) 0.0246(18) Uani 1 1 d . . . . .
C12B C -0.3049(8) -0.1026(5) 0.6052(3) 0.0266(19) Uani 1 1 d . . . . .
H12B H -0.372492 -0.112045 0.580596 0.032 Uiso 1 1 calc R U . . .
C13B C -0.2859(7) -0.1391(4) 0.6553(4) 0.0261(19) Uani 1 1 d . . . . .
C14B C -0.1883(8) -0.1250(4) 0.6899(4) 0.0253(19) Uani 1 1 d . . . . .
H14B H -0.174774 -0.148834 0.724330 0.030 Uiso 1 1 calc R U . . .
C15B C -0.1068(7) -0.0764(4) 0.6765(3) 0.0225(18) Uani 1 1 d . . . . .
C16B C -0.2554(7) -0.0200(4) 0.5344(3) 0.0248(18) Uani 1 1 d . . . . .
H16D H -0.192608 -0.028060 0.512858 0.037 Uiso 1 1 calc R U . . .
H16E H -0.266890 0.030508 0.538409 0.037 Uiso 1 1 calc R U . . .
H16F H -0.325246 -0.041227 0.515343 0.037 Uiso 1 1 calc R U . . .
C17B C -0.3718(8) -0.1927(5) 0.6701(4) 0.033(2) Uani 1 1 d . . . . .
H17D H -0.449184 -0.175242 0.658576 0.049 Uiso 1 1 calc R U . . .
H17E H -0.360514 -0.200465 0.710106 0.049 Uiso 1 1 calc R U . . .
H17F H -0.361078 -0.237000 0.651124 0.049 Uiso 1 1 calc R U . . .
C18B C 0.0023(8) -0.0678(5) 0.7155(4) 0.033(2) Uani 1 1 d . . . . .
H18D H 0.067032 -0.067366 0.694462 0.050 Uiso 1 1 calc R U . . .
H18E H 0.010728 -0.106960 0.741762 0.050 Uiso 1 1 calc R U . . .
H18F H 0.000096 -0.023576 0.735735 0.050 Uiso 1 1 calc R U . . .
C19B C 0.1244(7) 0.2880(4) 0.3768(3) 0.0181(16) Uani 1 1 d . . . . .
C20B C 0.2239(6) 0.3042(4) 0.4127(3) 0.0166(15) Uani 1 1 d . . . . .
C21B C 0.2996(7) 0.3531(4) 0.3982(4) 0.0235(18) Uani 1 1 d . . . . .
H21B H 0.366888 0.362191 0.423052 0.028 Uiso 1 1 calc R U . . .
C22B C 0.2818(7) 0.3898(4) 0.3485(3) 0.0224(17) Uani 1 1 d . . . . .
C23B C 0.1792(7) 0.3767(4) 0.3142(3) 0.0233(19) Uani 1 1 d . . . . .
H23B H 0.162526 0.402116 0.280666 0.028 Uiso 1 1 calc R U . . .
C24B C 0.1026(7) 0.3283(4) 0.3276(3) 0.0183(16) Uani 1 1 d . . . . .
C25B C 0.2549(7) 0.2685(5) 0.4699(3) 0.0267(18) Uani 1 1 d . . . . .
H25D H 0.313628 0.296164 0.492466 0.040 Uiso 1 1 calc R U . . .
H25E H 0.283860 0.221165 0.464840 0.040 Uiso 1 1 calc R U . . .
H25F H 0.186862 0.265760 0.488575 0.040 Uiso 1 1 calc R U . . .
C26B C 0.3673(8) 0.4414(5) 0.3338(4) 0.035(2) Uani 1 1 d . . . . .
H26D H 0.336577 0.465838 0.299744 0.053 Uiso 1 1 calc R U . . .
H26E H 0.437413 0.416768 0.328236 0.053 Uiso 1 1 calc R U . . .
H26F H 0.384001 0.475540 0.363790 0.053 Uiso 1 1 calc R U . . .
C27B C -0.0053(7) 0.3190(4) 0.2873(3) 0.0215(17) Uani 1 1 d . . . . .
H27D H -0.017344 0.360411 0.263531 0.032 Uiso 1 1 calc R U . . .
H27E H -0.070278 0.313155 0.307811 0.032 Uiso 1 1 calc R U . . .
H27F H 0.001974 0.277339 0.264584 0.032 Uiso 1 1 calc R U . . .
C28B C 0.0069(7) 0.1641(4) 0.3324(3) 0.0189(16) Uani 1 1 d . . . . .
C29B C 0.1073(7) 0.1251(4) 0.3234(3) 0.0235(18) Uani 1 1 d . . . . .
C30B C 0.1006(7) 0.0781(4) 0.2802(3) 0.0238(18) Uani 1 1 d . . . . .
H30B H 0.167220 0.053390 0.273785 0.029 Uiso 1 1 calc R U . . .
C31B C -0.0010(7) 0.0659(4) 0.2458(3) 0.0241(18) Uani 1 1 d . . . . .
C32B C -0.0967(7) 0.1007(4) 0.2555(3) 0.0226(18) Uani 1 1 d . . . . .
H32B H -0.166439 0.091805 0.232428 0.027 Uiso 1 1 calc R U . . .
C33B C -0.0948(7) 0.1504(4) 0.2993(3) 0.0219(17) Uani 1 1 d . . . . .
C34B C 0.2196(7) 0.1349(5) 0.3591(3) 0.0246(18) Uani 1 1 d . . . . .
H34D H 0.271417 0.096899 0.352055 0.037 Uiso 1 1 calc R U . . .
H34E H 0.208127 0.134295 0.398009 0.037 Uiso 1 1 calc R U . . .
H34F H 0.252724 0.180024 0.350395 0.037 Uiso 1 1 calc R U . . .
C35B C -0.0038(8) 0.0143(5) 0.1982(3) 0.031(2) Uani 1 1 d . . . . .
H35D H -0.079126 -0.007734 0.191342 0.046 Uiso 1 1 calc R U . . .
H35E H 0.054373 -0.021877 0.207683 0.046 Uiso 1 1 calc R U . . .
H35F H 0.011601 0.039255 0.164985 0.046 Uiso 1 1 calc R U . . .
C36B C -0.2082(7) 0.1842(5) 0.3061(3) 0.0259(18) Uani 1 1 d . . . . .
H36D H -0.201962 0.208041 0.341857 0.039 Uiso 1 1 calc R U . . .
H36E H -0.267279 0.147947 0.304309 0.039 Uiso 1 1 calc R U . . .
H36F H -0.228532 0.218289 0.276385 0.039 Uiso 1 1 calc R U . . .
C37B C 0.2490(10) -0.0566(7) 0.5491(6) 0.092(4) Uani 1 1 d . . . . .
H37D H 0.247717 -0.095069 0.522475 0.138 Uiso 1 1 calc R U . . .
H37E H 0.181518 -0.059453 0.568160 0.138 Uiso 1 1 calc R U . . .
H37F H 0.317870 -0.060138 0.576187 0.138 Uiso 1 1 calc R U . . .
C38B C 0.3612(9) 0.0299(6) 0.5059(4) 0.063(3) Uani 1 1 d D . . . .
H38C H 0.401544 -0.011739 0.493979 0.076 Uiso 1 1 calc R U . . .
H38D H 0.349477 0.063219 0.474586 0.076 Uiso 1 1 calc R U . . .
C39B C 0.4298(8) 0.0625(5) 0.5522(4) 0.051(2) Uani 1 1 d D . . . .
H39C H 0.432311 0.033026 0.585674 0.061 Uiso 1 1 calc R U . . .
H39D H 0.508560 0.070169 0.544215 0.061 Uiso 1 1 calc R U . . .
C40B C 0.4243(6) 0.1554(6) 0.6129(4) 0.059(3) Uani 1 1 d D . . . .
H40C H 0.507849 0.160457 0.614573 0.071 Uiso 1 1 calc R U . . .
H40D H 0.409275 0.123244 0.642872 0.071 Uiso 1 1 calc R U . . .
C41B C 0.3728(9) 0.2254(6) 0.6215(4) 0.062(3) Uani 1 1 d D . . . .
H41C H 0.407036 0.245177 0.657416 0.074 Uiso 1 1 calc R U . . .
H41D H 0.388355 0.258087 0.591931 0.074 Uiso 1 1 calc R U . . .
C42B C 0.2035(10) 0.2838(6) 0.6342(4) 0.072(3) Uani 1 1 d D U . . .
H42C H 0.227687 0.295637 0.673495 0.086 Uiso 1 1 calc R U . . .
H42D H 0.228036 0.322467 0.611480 0.086 Uiso 1 1 calc R U . . .
C43B C 0.0787(9) 0.2783(5) 0.6244(4) 0.055(3) Uani 1 1 d D U . . .
H43C H 0.052623 0.238832 0.645783 0.067 Uiso 1 1 calc R U . . .
H43D H 0.043456 0.322074 0.635828 0.067 Uiso 1 1 calc R U . . .
C44B C -0.0737(8) 0.2669(6) 0.5548(6) 0.069(3) Uani 1 1 d D . . . .
H44D H -0.105272 0.311515 0.565566 0.103 Uiso 1 1 calc R U . . .
H44E H -0.106477 0.228297 0.573906 0.103 Uiso 1 1 calc R U . . .
H44F H -0.092360 0.260548 0.514770 0.103 Uiso 1 1 calc R U . . .
C45B C -0.2589(7) 0.3270(4) 0.4261(4) 0.056(3) Uani 1 1 d . . . . .
H45D H -0.324360 0.341366 0.399569 0.083 Uiso 1 1 calc R U . . .
H45E H -0.191680 0.322037 0.407076 0.083 Uiso 1 1 calc R U . . .
H45F H -0.244067 0.362629 0.455116 0.083 Uiso 1 1 calc R U . . .
C46B C -0.3907(6) 0.2641(4) 0.4692(3) 0.0409(18) Uani 1 1 d . . . . .
H46C H -0.452705 0.266754 0.437695 0.049 Uiso 1 1 calc R U . . .
H46D H -0.396293 0.305316 0.493297 0.049 Uiso 1 1 calc R U . . .
C47B C -0.3993(9) 0.1973(5) 0.5010(4) 0.052(3) Uani 1 1 d . . . . .
H47C H -0.344151 0.199246 0.535235 0.063 Uiso 1 1 calc R U . . .
H47D H -0.476647 0.194058 0.511871 0.063 Uiso 1 1 calc R U . . .
C48B C -0.4378(8) 0.1289(5) 0.4188(4) 0.046(2) Uani 1 1 d . . . . .
H48C H -0.412531 0.165875 0.394754 0.055 Uiso 1 1 calc R U . . .
H48D H -0.519733 0.136464 0.421093 0.055 Uiso 1 1 calc R U . . .
C49B C -0.4227(8) 0.0595(6) 0.3938(3) 0.058(3) Uani 1 1 d D U . . .
H49C H -0.449603 0.022492 0.417295 0.069 Uiso 1 1 calc R U . . .
H49D H -0.469407 0.057115 0.357034 0.069 Uiso 1 1 calc R U . . .
C50B C -0.2805(10) -0.0193(5) 0.3706(4) 0.063(3) Uani 1 1 d . . . . .
H50C H -0.326427 -0.028286 0.334283 0.076 Uiso 1 1 calc R U . . .
H50D H -0.302931 -0.053952 0.397240 0.076 Uiso 1 1 calc R U . . .
C51B C -0.1623(11) -0.0274(5) 0.3658(4) 0.066(3) Uani 1 1 d . . . . .
H51C H -0.140491 0.006381 0.338402 0.079 Uiso 1 1 calc R U . . .
H51D H -0.148650 -0.075343 0.352574 0.079 Uiso 1 1 calc R U . . .
C52B C 0.0275(11) -0.0219(5) 0.4210(6) 0.093(5) Uani 1 1 d . . . . .
H52D H 0.046200 -0.070752 0.413568 0.140 Uiso 1 1 calc R U . . .
H52E H 0.066908 -0.007966 0.457223 0.140 Uiso 1 1 calc R U . . .
H52F H 0.051930 0.008426 0.392425 0.140 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1A O2A 2.590(5) . ?
K1A O1A 2.689(6) . ?
K1A O4A 2.829(5) . ?
K1A O5A 2.867(5) . ?
K1A O3A 2.920(6) . ?
K1A O10A 2.982(5) . ?
K1A O6A 3.287(5) . ?
K1A P1A 3.388(3) . ?
K1A C25A 3.400(9) . ?
K2A O1A 2.587(5) . ?
K2A O2A 2.688(6) . ?
K2A O9A 2.857(5) . ?
K2A O8A 2.859(5) . ?
K2A O7A 2.946(6) . ?
K2A O6A 2.947(5) . ?
K2A O10A 3.274(5) . ?
K2A P2A 3.391(3) . ?
K2A C16A 3.410(9) . ?
P1A O1A 1.559(5) . ?
P1A C10A 1.854(8) . ?
P1A C1A 1.877(8) . ?
P2A O2A 1.548(5) . ?
P2A C19A 1.882(8) . ?
P2A C28A 1.885(7) . ?
O3A C38A 1.402(8) . ?
O3A C37A 1.407(10) . ?
O4A C39A 1.411(10) . ?
O4A C40A 1.425(9) . ?
O5A C41A 1.405(9) . ?
O5A C42A 1.408(8) . ?
O6A C44A 1.418(8) . ?
O6A C43A 1.432(8) . ?
O7A C46A 1.417(9) . ?
O7A C45A 1.437(10) . ?
O8A C48A 1.400(10) . ?
O8A C47A 1.435(9) . ?
O9A C50A 1.426(10) . ?
O9A C49A 1.435(8) . ?
O10A C51A 1.423(8) . ?
O10A C52A 1.434(9) . ?
C1A C2A 1.385(12) . ?
C1A C6A 1.433(10) . ?
C2A C3A 1.409(11) . ?
C2A C7A 1.496(11) . ?
C3A C4A 1.393(11) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.398(12) . ?
C4A C8A 1.493(11) . ?
C5A C6A 1.390(11) . ?
C5A H5AA 0.9500 . ?
C6A C9A 1.492(12) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C15A 1.416(11) . ?
C10A C11A 1.434(10) . ?
C11A C12A 1.402(12) . ?
C11A C16A 1.473(12) . ?
C12A C13A 1.385(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.360(13) . ?
C13A C17A 1.528(12) . ?
C14A C15A 1.410(12) . ?
C14A H14A 0.9500 . ?
C15A C18A 1.512(12) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C24A 1.397(11) . ?
C19A C20A 1.418(11) . ?
C20A C21A 1.374(12) . ?
C20A C25A 1.551(11) . ?
C21A C22A 1.386(13) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.420(12) . ?
C22A C26A 1.488(12) . ?
C23A C24A 1.380(12) . ?
C23A H23A 0.9500 . ?
C24A C27A 1.522(11) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C33A 1.391(11) . ?
C28A C29A 1.444(11) . ?
C29A C30A 1.372(11) . ?
C29A C34A 1.528(11) . ?
C30A C31A 1.399(11) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.373(12) . ?
C31A C35A 1.524(12) . ?
C32A C33A 1.411(12) . ?
C32A H32A 0.9500 . ?
C33A C36A 1.530(12) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A C39A 1.487(12) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.515(10) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.529(9) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A C47A 1.511(13) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.496(11) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.501(11) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
K1B O2B 2.571(5) . ?
K1B O1B 2.704(6) . ?
K1B O5B 2.792(6) . ?
K1B O3B 2.824(7) . ?
K1B O4B 2.827(6) . ?
K1B O6B 2.864(6) . ?
K1B P1B 3.400(3) . ?
K1B C25B 3.458(9) . ?
K1B C38B 3.514(10) . ?
K1B K2B 3.5801(16) . ?
K2B O1B 2.576(6) . ?
K2B O2B 2.700(6) . ?
K2B O9B 2.787(6) . ?
K2B O10B 2.795(6) . ?
K2B O8B 2.847(6) . ?
K2B O7B 3.270(7) . ?
K2B P2B 3.389(3) . ?
K2B C16B 3.476(9) . ?
K2B C52B 3.529(10) . ?
P1B O1B 1.555(6) . ?
P1B C10B 1.856(8) . ?
P1B C1B 1.872(8) . ?
P2B O2B 1.552(5) . ?
P2B C19B 1.891(8) . ?
P2B C28B 1.893(8) . ?
O3B C37B 1.414(14) . ?
O3B C38B 1.486(13) . ?
O4B C39B 1.364(10) . ?
O4B C40B 1.473(12) . ?
O5B C41B 1.335(12) . ?
O5B C42B 1.483(13) . ?
O6B C43B 1.353(10) . ?
O6B C44B 1.448(12) . ?
O7B C45B 1.404(11) . ?
O7B C46B 1.423(9) . ?
O8B C48B 1.367(10) . ?
O8B C47B 1.457(11) . ?
O9B C50B 1.365(12) . ?
O9B C49B 1.474(12) . ?
O10B C52B 1.395(13) . ?
O10B C51B 1.506(12) . ?
C1B C2B 1.384(11) . ?
C1B C6B 1.446(10) . ?
C2B C3B 1.407(11) . ?
C2B C7B 1.516(12) . ?
C3B C4B 1.384(12) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.414(13) . ?
C4B C8B 1.502(12) . ?
C5B C6B 1.361(12) . ?
C5B H5BA 0.9500 . ?
C6B C9B 1.511(12) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C15B 1.422(11) . ?
C10B C11B 1.423(11) . ?
C11B C12B 1.417(12) . ?
C11B C16B 1.479(11) . ?
C12B C13B 1.402(13) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.363(13) . ?
C13B C17B 1.520(12) . ?
C14B C15B 1.409(12) . ?
C14B H14B 0.9500 . ?
C15B C18B 1.507(12) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.405(10) . ?
C19B C24B 1.420(10) . ?
C20B C21B 1.373(11) . ?
C20B C25B 1.553(10) . ?
C21B C22B 1.393(12) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.402(12) . ?
C22B C26B 1.491(11) . ?
C23B C24B 1.364(11) . ?
C23B H23B 0.9500 . ?
C24B C27B 1.514(10) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C33B 1.381(10) . ?
C28B C29B 1.443(11) . ?
C29B C30B 1.379(11) . ?
C29B C34B 1.500(11) . ?
C30B C31B 1.391(11) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.362(12) . ?
C31B C35B 1.521(11) . ?
C32B C33B 1.428(11) . ?
C32B H32B 0.9500 . ?
C33B C36B 1.519(12) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B C39B 1.441(13) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.495(14) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.469(14) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B C47B 1.503(12) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.477(14) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.428(15) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A K1A O1A 101.43(17) . . ?
O2A K1A O4A 131.01(17) . . ?
O1A K1A O4A 124.20(16) . . ?
O2A K1A O5A 109.22(17) . . ?
O1A K1A O5A 90.63(16) . . ?
O4A K1A O5A 58.59(15) . . ?
O2A K1A O3A 98.50(17) . . ?
O1A K1A O3A 138.57(17) . . ?
O4A K1A O3A 59.88(15) . . ?
O5A K1A O3A 116.31(16) . . ?
O2A K1A O10A 75.59(16) . . ?
O1A K1A O10A 69.80(15) . . ?
O4A K1A O10A 132.99(16) . . ?
O5A K1A O10A 160.43(17) . . ?
O3A K1A O10A 80.70(15) . . ?
O2A K1A O6A 66.32(15) . . ?
O1A K1A O6A 68.73(15) . . ?
O4A K1A O6A 111.73(15) . . ?
O5A K1A O6A 54.36(14) . . ?
O3A K1A O6A 152.50(16) . . ?
O10A K1A O6A 114.86(15) . . ?
O2A K1A K2A 52.06(12) . . ?
O1A K1A K2A 49.37(11) . . ?
O4A K1A K2A 163.69(12) . . ?
O5A K1A K2A 105.16(12) . . ?
O3A K1A K2A 135.98(11) . . ?
O10A K1A K2A 62.07(10) . . ?
O6A K1A K2A 52.80(10) . . ?
O2A K1A P1A 126.41(13) . . ?
O1A K1A P1A 26.68(11) . . ?
O4A K1A P1A 102.02(12) . . ?
O5A K1A P1A 90.18(12) . . ?
O3A K1A P1A 117.13(13) . . ?
O10A K1A P1A 72.60(11) . . ?
O6A K1A P1A 89.83(10) . . ?
K2A K1A P1A 74.99(5) . . ?
O2A K1A C25A 55.94(17) . . ?
O1A K1A C25A 144.9(2) . . ?
O4A K1A C25A 75.51(17) . . ?
O5A K1A C25A 75.23(18) . . ?
O3A K1A C25A 75.5(2) . . ?
O10A K1A C25A 120.64(17) . . ?
O6A K1A C25A 77.06(19) . . ?
K2A K1A C25A 102.92(14) . . ?
P1A K1A C25A 164.31(17) . . ?
O1A K2A O2A 101.52(18) . . ?
O1A K2A O9A 108.90(17) . . ?
O2A K2A O9A 91.34(16) . . ?
O1A K2A O8A 131.61(17) . . ?
O2A K2A O8A 123.45(16) . . ?
O9A K2A O8A 57.95(15) . . ?
O1A K2A O7A 99.79(17) . . ?
O2A K2A O7A 138.18(17) . . ?
O9A K2A O7A 114.94(16) . . ?
O8A K2A O7A 59.23(15) . . ?
O1A K2A O6A 75.74(15) . . ?
O2A K2A O6A 70.69(15) . . ?
O9A K2A O6A 162.03(16) . . ?
O8A K2A O6A 132.25(16) . . ?
O7A K2A O6A 80.39(15) . . ?
O1A K2A O10A 66.25(15) . . ?
O2A K2A O10A 69.41(15) . . ?
O9A K2A O10A 54.18(13) . . ?
O8A K2A O10A 111.10(15) . . ?
O7A K2A O10A 152.37(15) . . ?
O6A K2A O10A 116.25(15) . . ?
O1A K2A K1A 52.09(13) . . ?
O2A K2A K1A 49.43(11) . . ?
O9A K2A K1A 105.79(11) . . ?
O8A K2A K1A 163.59(12) . . ?
O7A K2A K1A 136.92(11) . . ?
O6A K2A K1A 62.67(11) . . ?
O10A K2A K1A 53.59(10) . . ?
O1A K2A P2A 126.42(13) . . ?
O2A K2A P2A 26.41(11) . . ?
O9A K2A P2A 90.43(12) . . ?
O8A K2A P2A 101.30(11) . . ?
O7A K2A P2A 116.76(12) . . ?
O6A K2A P2A 73.60(11) . . ?
O10A K2A P2A 89.93(10) . . ?
K1A K2A P2A 74.86(5) . . ?
O1A K2A C16A 55.20(18) . . ?
O2A K2A C16A 143.8(2) . . ?
O9A K2A C16A 74.27(18) . . ?
O8A K2A C16A 76.90(17) . . ?
O7A K2A C16A 77.10(19) . . ?
O6A K2A C16A 120.25(18) . . ?
O10A K2A C16A 75.41(18) . . ?
K1A K2A C16A 102.04(14) . . ?
P2A K2A C16A 163.11(17) . . ?
O1A P1A C10A 109.2(3) . . ?
O1A P1A C1A 102.7(3) . . ?
C10A P1A C1A 99.4(3) . . ?
O1A P1A K1A 50.8(2) . . ?
C10A P1A K1A 151.3(3) . . ?
C1A P1A K1A 104.9(2) . . ?
O2A P2A C19A 109.2(3) . . ?
O2A P2A C28A 104.0(3) . . ?
C19A P2A C28A 99.5(3) . . ?
O2A P2A K2A 50.6(2) . . ?
C19A P2A K2A 151.4(3) . . ?
C28A P2A K2A 104.9(2) . . ?
P1A O1A K2A 161.7(3) . . ?
P1A O1A K1A 102.5(3) . . ?
K2A O1A K1A 78.54(15) . . ?
P2A O2A K1A 162.3(3) . . ?
P2A O2A K2A 103.0(3) . . ?
K1A O2A K2A 78.51(15) . . ?
C38A O3A C37A 112.5(6) . . ?
C38A O3A K1A 107.7(4) . . ?
C37A O3A K1A 111.0(4) . . ?
C39A O4A C40A 110.6(6) . . ?
C39A O4A K1A 116.8(5) . . ?
C40A O4A K1A 117.4(4) . . ?
C41A O5A C42A 111.1(5) . . ?
C41A O5A K1A 118.7(5) . . ?
C42A O5A K1A 125.6(4) . . ?
C44A O6A C43A 113.9(6) . . ?
C44A O6A K2A 127.3(4) . . ?
C43A O6A K2A 116.0(4) . . ?
C44A O6A K1A 126.9(4) . . ?
C43A O6A K1A 94.3(4) . . ?
K2A O6A K1A 64.54(11) . . ?
C46A O7A C45A 108.3(7) . . ?
C46A O7A K2A 107.9(5) . . ?
C45A O7A K2A 112.0(4) . . ?
C48A O8A C47A 111.4(6) . . ?
C48A O8A K2A 117.2(5) . . ?
C47A O8A K2A 116.1(4) . . ?
C50A O9A C49A 111.0(6) . . ?
C50A O9A K2A 124.4(4) . . ?
C49A O9A K2A 119.3(4) . . ?
C51A O10A C52A 112.9(6) . . ?
C51A O10A K1A 115.8(4) . . ?
C52A O10A K1A 128.0(4) . . ?
C51A O10A K2A 94.8(4) . . ?
C52A O10A K2A 128.1(4) . . ?
K1A O10A K2A 64.35(10) . . ?
C2A C1A C6A 118.8(7) . . ?
C2A C1A P1A 122.6(6) . . ?
C6A C1A P1A 118.2(6) . . ?
C1A C2A C3A 120.3(7) . . ?
C1A C2A C7A 123.3(7) . . ?
C3A C2A C7A 116.4(8) . . ?
C4A C3A C2A 121.9(8) . . ?
C4A C3A H3AA 119.0 . . ?
C2A C3A H3AA 119.0 . . ?
C3A C4A C5A 117.0(7) . . ?
C3A C4A C8A 121.1(8) . . ?
C5A C4A C8A 121.8(8) . . ?
C6A C5A C4A 122.9(7) . . ?
C6A C5A H5AA 118.6 . . ?
C4A C5A H5AA 118.6 . . ?
C5A C6A C1A 119.0(7) . . ?
C5A C6A C9A 118.2(7) . . ?
C1A C6A C9A 122.8(7) . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C15A C10A C11A 117.6(7) . . ?
C15A C10A P1A 118.2(5) . . ?
C11A C10A P1A 123.8(6) . . ?
C12A C11A C10A 118.6(7) . . ?
C12A C11A C16A 117.0(7) . . ?
C10A C11A C16A 124.3(7) . . ?
C13A C12A C11A 123.2(8) . . ?
C13A C12A H12A 118.4 . . ?
C11A C12A H12A 118.4 . . ?
C14A C13A C12A 118.0(8) . . ?
C14A C13A C17A 121.0(9) . . ?
C12A C13A C17A 121.0(8) . . ?
C13A C14A C15A 122.2(9) . . ?
C13A C14A H14A 118.9 . . ?
C15A C14A H14A 118.9 . . ?
C14A C15A C10A 120.2(7) . . ?
C14A C15A C18A 118.4(8) . . ?
C10A C15A C18A 121.4(7) . . ?
C11A C16A K2A 136.2(5) . . ?
C11A C16A H16A 109.5 . . ?
K2A C16A H16A 114.2 . . ?
C11A C16A H16B 109.5 . . ?
K2A C16A H16B 53.6 . . ?
H16A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
K2A C16A H16C 57.3 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C24A C19A C20A 116.4(7) . . ?
C24A C19A P2A 118.2(6) . . ?
C20A C19A P2A 125.0(6) . . ?
C21A C20A C19A 120.7(7) . . ?
C21A C20A C25A 116.3(7) . . ?
C19A C20A C25A 123.0(7) . . ?
C20A C21A C22A 123.1(7) . . ?
C20A C21A H21A 118.4 . . ?
C22A C21A H21A 118.4 . . ?
C21A C22A C23A 116.3(7) . . ?
C21A C22A C26A 122.1(8) . . ?
C23A C22A C26A 121.6(8) . . ?
C24A C23A C22A 120.9(8) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C23A C24A C19A 122.4(8) . . ?
C23A C24A C27A 115.9(7) . . ?
C19A C24A C27A 121.7(8) . . ?
C20A C25A K1A 135.6(5) . . ?
C20A C25A H25A 109.5 . . ?
K1A C25A H25A 114.8 . . ?
C20A C25A H25B 109.5 . . ?
K1A C25A H25B 58.5 . . ?
H25A C25A H25B 109.5 . . ?
C20A C25A H25C 109.5 . . ?
K1A C25A H25C 52.3 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22A C26A H26A 109.5 . . ?
C22A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C22A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C33A C28A C29A 117.3(7) . . ?
C33A C28A P2A 120.0(6) . . ?
C29A C28A P2A 122.1(5) . . ?
C30A C29A C28A 119.9(7) . . ?
C30A C29A C34A 118.6(7) . . ?
C28A C29A C34A 121.5(7) . . ?
C29A C30A C31A 122.2(8) . . ?
C29A C30A H30A 118.9 . . ?
C31A C30A H30A 118.9 . . ?
C32A C31A C30A 118.3(8) . . ?
C32A C31A C35A 120.7(8) . . ?
C30A C31A C35A 121.0(8) . . ?
C31A C32A C33A 121.2(7) . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A H32A 119.4 . . ?
C28A C33A C32A 121.0(8) . . ?
C28A C33A C36A 122.3(7) . . ?
C32A C33A C36A 116.6(7) . . ?
C29A C34A H34A 109.5 . . ?
C29A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C29A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31A C35A H35A 109.5 . . ?
C31A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C31A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O3A C37A H37A 109.5 . . ?
O3A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
O3A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O3A C38A C39A 110.8(6) . . ?
O3A C38A H38A 109.5 . . ?
C39A C38A H38A 109.5 . . ?
O3A C38A H38B 109.5 . . ?
C39A C38A H38B 109.5 . . ?
H38A C38A H38B 108.1 . . ?
O4A C39A C38A 109.7(7) . . ?
O4A C39A H39A 109.7 . . ?
C38A C39A H39A 109.7 . . ?
O4A C39A H39B 109.7 . . ?
C38A C39A H39B 109.7 . . ?
H39A C39A H39B 108.2 . . ?
O4A C40A C41A 109.8(6) . . ?
O4A C40A H40A 109.7 . . ?
C41A C40A H40A 109.7 . . ?
O4A C40A H40B 109.7 . . ?
C41A C40A H40B 109.7 . . ?
H40A C40A H40B 108.2 . . ?
O5A C41A C40A 110.4(6) . . ?
O5A C41A H41A 109.6 . . ?
C40A C41A H41A 109.6 . . ?
O5A C41A H41B 109.6 . . ?
C40A C41A H41B 109.6 . . ?
H41A C41A H41B 108.1 . . ?
O5A C42A C43A 108.8(6) . . ?
O5A C42A H42A 109.9 . . ?
C43A C42A H42A 109.9 . . ?
O5A C42A H42B 109.9 . . ?
C43A C42A H42B 109.9 . . ?
H42A C42A H42B 108.3 . . ?
O6A C43A C42A 114.7(6) . . ?
O6A C43A H43A 108.6 . . ?
C42A C43A H43A 108.6 . . ?
O6A C43A H43B 108.6 . . ?
C42A C43A H43B 108.6 . . ?
H43A C43A H43B 107.6 . . ?
O6A C44A H44A 109.5 . . ?
O6A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
O6A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O7A C45A H45A 109.5 . . ?
O7A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
O7A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O7A C46A C47A 106.5(7) . . ?
O7A C46A H46A 110.4 . . ?
C47A C46A H46A 110.4 . . ?
O7A C46A H46B 110.4 . . ?
C47A C46A H46B 110.4 . . ?
H46A C46A H46B 108.6 . . ?
O8A C47A C46A 109.9(7) . . ?
O8A C47A H47A 109.7 . . ?
C46A C47A H47A 109.7 . . ?
O8A C47A H47B 109.7 . . ?
C46A C47A H47B 109.7 . . ?
H47A C47A H47B 108.2 . . ?
O8A C48A C49A 110.3(7) . . ?
O8A C48A H48A 109.6 . . ?
C49A C48A H48A 109.6 . . ?
O8A C48A H48B 109.6 . . ?
C49A C48A H48B 109.6 . . ?
H48A C48A H48B 108.1 . . ?
O9A C49A C48A 109.6(6) . . ?
O9A C49A H49A 109.8 . . ?
C48A C49A H49A 109.8 . . ?
O9A C49A H49B 109.8 . . ?
C48A C49A H49B 109.8 . . ?
H49A C49A H49B 108.2 . . ?
O9A C50A C51A 109.6(6) . . ?
O9A C50A H50A 109.8 . . ?
C51A C50A H50A 109.8 . . ?
O9A C50A H50B 109.8 . . ?
C51A C50A H50B 109.8 . . ?
H50A C50A H50B 108.2 . . ?
O10A C51A C50A 115.2(6) . . ?
O10A C51A H51A 108.5 . . ?
C50A C51A H51A 108.5 . . ?
O10A C51A H51B 108.5 . . ?
C50A C51A H51B 108.5 . . ?
H51A C51A H51B 107.5 . . ?
O10A C52A H52A 109.5 . . ?
O10A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
O10A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
O2B K1B O1B 94.57(18) . . ?
O2B K1B O5B 124.16(19) . . ?
O1B K1B O5B 120.87(19) . . ?
O2B K1B O3B 106.2(2) . . ?
O1B K1B O3B 92.84(19) . . ?
O5B K1B O3B 112.8(2) . . ?
O2B K1B O4B 116.3(2) . . ?
O1B K1B O4B 142.04(18) . . ?
O5B K1B O4B 60.0(2) . . ?
O3B K1B O4B 59.0(2) . . ?
O2B K1B O6B 79.93(19) . . ?
O1B K1B O6B 91.39(19) . . ?
O5B K1B O6B 59.5(2) . . ?
O3B K1B O6B 172.2(2) . . ?
O4B K1B O6B 114.2(2) . . ?
O2B K1B P1B 120.37(14) . . ?
O1B K1B P1B 26.50(12) . . ?
O5B K1B P1B 104.72(14) . . ?
O3B K1B P1B 80.16(17) . . ?
O4B K1B P1B 116.81(14) . . ?
O6B K1B P1B 101.03(14) . . ?
O2B K1B C25B 56.09(17) . . ?
O1B K1B C25B 146.95(19) . . ?
O5B K1B C25B 74.05(18) . . ?
O3B K1B C25B 108.8(2) . . ?
O4B K1B C25B 70.76(19) . . ?
O6B K1B C25B 70.4(2) . . ?
P1B K1B C25B 170.84(17) . . ?
O2B K1B C38B 101.4(2) . . ?
O1B K1B C38B 116.9(2) . . ?
O5B K1B C38B 98.6(3) . . ?
O3B K1B C38B 24.1(2) . . ?
O4B K1B C38B 39.2(2) . . ?
O6B K1B C38B 151.2(2) . . ?
P1B K1B C38B 102.8(2) . . ?
C25B K1B C38B 86.4(2) . . ?
O2B K1B K2B 48.76(13) . . ?
O1B K1B K2B 45.81(12) . . ?
O5B K1B K2B 141.89(18) . . ?
O3B K1B K2B 104.15(15) . . ?
O4B K1B K2B 156.37(18) . . ?
O6B K1B K2B 83.45(15) . . ?
P1B K1B K2B 71.90(5) . . ?
C25B K1B K2B 103.26(13) . . ?
C38B K1B K2B 119.31(18) . . ?
O1B K2B O2B 94.55(18) . . ?
O1B K2B O9B 126.34(19) . . ?
O2B K2B O9B 127.91(19) . . ?
O1B K2B O10B 87.3(2) . . ?
O2B K2B O10B 96.40(19) . . ?
O9B K2B O10B 60.1(2) . . ?
O1B K2B O8B 105.33(19) . . ?
O2B K2B O8B 144.09(18) . . ?
O9B K2B O8B 60.8(2) . . ?
O10B K2B O8B 113.8(2) . . ?
O1B K2B O7B 121.57(19) . . ?
O2B K2B O7B 90.92(16) . . ?
O9B K2B O7B 92.3(2) . . ?
O10B K2B O7B 149.6(2) . . ?
O8B K2B O7B 53.20(15) . . ?
O1B K2B P2B 120.45(14) . . ?
O2B K2B P2B 26.58(11) . . ?
O9B K2B P2B 108.15(14) . . ?
O10B K2B P2B 102.15(14) . . ?
O8B K2B P2B 122.29(13) . . ?
O7B K2B P2B 72.75(11) . . ?
O1B K2B C16B 55.04(18) . . ?
O2B K2B C16B 145.70(18) . . ?
O9B K2B C16B 73.12(18) . . ?
O10B K2B C16B 69.43(19) . . ?
O8B K2B C16B 67.42(18) . . ?
O7B K2B C16B 117.40(18) . . ?
P2B K2B C16B 169.84(16) . . ?
O1B K2B C52B 80.8(3) . . ?
O2B K2B C52B 76.3(2) . . ?
O9B K2B C52B 79.9(3) . . ?
O10B K2B C52B 21.8(3) . . ?
O8B K2B C52B 135.6(3) . . ?
O7B K2B C52B 155.5(3) . . ?
P2B K2B C52B 87.52(18) . . ?
C16B K2B C52B 82.8(2) . . ?
O1B K2B K1B 48.83(13) . . ?
O2B K2B K1B 45.72(11) . . ?
O9B K2B K1B 153.20(18) . . ?
O10B K2B K1B 93.29(18) . . ?
O8B K2B K1B 142.95(14) . . ?
O7B K2B K1B 112.48(11) . . ?
P2B K2B K1B 71.82(5) . . ?
C16B K2B K1B 102.35(13) . . ?
C52B K2B K1B 73.3(3) . . ?
O1B P1B C10B 110.7(3) . . ?
O1B P1B C1B 103.1(3) . . ?
C10B P1B C1B 98.3(4) . . ?
O1B P1B K1B 50.9(2) . . ?
C10B P1B K1B 160.6(3) . . ?
C1B P1B K1B 92.8(3) . . ?
O2B P2B C19B 110.5(3) . . ?
O2B P2B C28B 103.8(3) . . ?
C19B P2B C28B 99.1(3) . . ?
O2B P2B K2B 51.1(2) . . ?
C19B P2B K2B 160.3(3) . . ?
C28B P2B K2B 93.1(2) . . ?
P1B O1B K2B 165.9(3) . . ?
P1B O1B K1B 102.6(3) . . ?
K2B O1B K1B 85.36(17) . . ?
P2B O2B K1B 165.1(3) . . ?
P2B O2B K2B 102.3(3) . . ?
K1B O2B K2B 85.53(16) . . ?
C37B O3B C38B 115.0(8) . . ?
C37B O3B K1B 129.8(6) . . ?
C38B O3B K1B 104.9(5) . . ?
C39B O4B C40B 109.5(7) . . ?
C39B O4B K1B 120.3(5) . . ?
C40B O4B K1B 112.0(5) . . ?
C41B O5B C42B 113.0(8) . . ?
C41B O5B K1B 119.6(6) . . ?
C42B O5B K1B 115.3(5) . . ?
C43B O6B C44B 111.5(8) . . ?
C43B O6B K1B 109.6(6) . . ?
C44B O6B K1B 108.6(5) . . ?
C45B O7B C46B 111.0(6) . . ?
C45B O7B K2B 131.9(5) . . ?
C46B O7B K2B 117.1(5) . . ?
C48B O8B C47B 115.4(7) . . ?
C48B O8B K2B 109.3(5) . . ?
C47B O8B K2B 112.5(5) . . ?
C50B O9B C49B 114.1(8) . . ?
C50B O9B K2B 119.7(6) . . ?
C49B O9B K2B 116.2(5) . . ?
C52B O10B C51B 116.0(9) . . ?
C52B O10B K2B 110.2(6) . . ?
C51B O10B K2B 110.0(5) . . ?
C2B C1B C6B 117.1(7) . . ?
C2B C1B P1B 123.8(6) . . ?
C6B C1B P1B 118.9(6) . . ?
C1B C2B C3B 120.8(7) . . ?
C1B C2B C7B 122.1(7) . . ?
C3B C2B C7B 117.2(7) . . ?
C4B C3B C2B 122.5(8) . . ?
C4B C3B H3BA 118.8 . . ?
C2B C3B H3BA 118.8 . . ?
C3B C4B C5B 116.5(8) . . ?
C3B C4B C8B 121.6(9) . . ?
C5B C4B C8B 121.9(8) . . ?
C6B C5B C4B 122.4(7) . . ?
C6B C5B H5BA 118.8 . . ?
C4B C5B H5BA 118.8 . . ?
C5B C6B C1B 120.8(8) . . ?
C5B C6B C9B 117.3(7) . . ?
C1B C6B C9B 121.9(7) . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C15B C10B C11B 117.8(7) . . ?
C15B C10B P1B 117.8(6) . . ?
C11B C10B P1B 124.0(6) . . ?
C12B C11B C10B 118.9(8) . . ?
C12B C11B C16B 116.9(7) . . ?
C10B C11B C16B 124.2(7) . . ?
C13B C12B C11B 122.6(8) . . ?
C13B C12B H12B 118.7 . . ?
C11B C12B H12B 118.7 . . ?
C14B C13B C12B 117.8(8) . . ?
C14B C13B C17B 121.6(8) . . ?
C12B C13B C17B 120.6(8) . . ?
C13B C14B C15B 122.4(8) . . ?
C13B C14B H14B 118.8 . . ?
C15B C14B H14B 118.8 . . ?
C14B C15B C10B 120.4(7) . . ?
C14B C15B C18B 118.7(8) . . ?
C10B C15B C18B 120.9(7) . . ?
C11B C16B K2B 135.1(5) . . ?
C11B C16B H16D 109.5 . . ?
K2B C16B H16D 58.2 . . ?
C11B C16B H16E 109.5 . . ?
K2B C16B H16E 52.5 . . ?
H16D C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
K2B C16B H16F 115.4 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B C24B 116.8(7) . . ?
C20B C19B P2B 125.4(6) . . ?
C24B C19B P2B 117.2(6) . . ?
C21B C20B C19B 120.6(7) . . ?
C21B C20B C25B 116.6(7) . . ?
C19B C20B C25B 122.8(7) . . ?
C20B C21B C22B 122.7(7) . . ?
C20B C21B H21B 118.7 . . ?
C22B C21B H21B 118.7 . . ?
C21B C22B C23B 116.6(7) . . ?
C21B C22B C26B 121.0(8) . . ?
C23B C22B C26B 122.4(8) . . ?
C24B C23B C22B 121.8(8) . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B H23B 119.1 . . ?
C23B C24B C19B 121.2(7) . . ?
C23B C24B C27B 116.9(7) . . ?
C19B C24B C27B 121.8(7) . . ?
C20B C25B K1B 134.7(5) . . ?
C20B C25B H25D 109.5 . . ?
K1B C25B H25D 115.0 . . ?
C20B C25B H25E 109.5 . . ?
K1B C25B H25E 63.6 . . ?
H25D C25B H25E 109.5 . . ?
C20B C25B H25F 109.5 . . ?
K1B C25B H25F 47.1 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C22B C26B H26D 109.5 . . ?
C22B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C22B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C33B C28B C29B 119.0(7) . . ?
C33B C28B P2B 119.2(6) . . ?
C29B C28B P2B 121.5(6) . . ?
C30B C29B C28B 119.3(7) . . ?
C30B C29B C34B 118.6(7) . . ?
C28B C29B C34B 122.1(7) . . ?
C29B C30B C31B 121.7(8) . . ?
C29B C30B H30B 119.1 . . ?
C31B C30B H30B 119.1 . . ?
C32B C31B C30B 119.1(7) . . ?
C32B C31B C35B 121.1(8) . . ?
C30B C31B C35B 119.9(8) . . ?
C31B C32B C33B 121.7(7) . . ?
C31B C32B H32B 119.2 . . ?
C33B C32B H32B 119.2 . . ?
C28B C33B C32B 119.2(8) . . ?
C28B C33B C36B 124.8(7) . . ?
C32B C33B C36B 116.0(7) . . ?
C29B C34B H34D 109.5 . . ?
C29B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C29B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C31B C35B H35D 109.5 . . ?
C31B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C31B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O3B C37B H37D 109.5 . . ?
O3B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
O3B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C39B C38B O3B 110.6(8) . . ?
C39B C38B K1B 86.1(5) . . ?
O3B C38B K1B 51.0(4) . . ?
C39B C38B H38C 109.5 . . ?
O3B C38B H38C 109.5 . . ?
K1B C38B H38C 159.5 . . ?
C39B C38B H38D 109.5 . . ?
O3B C38B H38D 109.5 . . ?
K1B C38B H38D 77.4 . . ?
H38C C38B H38D 108.1 . . ?
O4B C39B C38B 104.9(8) . . ?
O4B C39B H39C 110.8 . . ?
C38B C39B H39C 110.8 . . ?
O4B C39B H39D 110.8 . . ?
C38B C39B H39D 110.8 . . ?
H39C C39B H39D 108.8 . . ?
O4B C40B C41B 111.5(7) . . ?
O4B C40B H40C 109.3 . . ?
C41B C40B H40C 109.3 . . ?
O4B C40B H40D 109.3 . . ?
C41B C40B H40D 109.3 . . ?
H40C C40B H40D 108.0 . . ?
O5B C41B C40B 109.2(8) . . ?
O5B C41B H41C 109.9 . . ?
C40B C41B H41C 109.9 . . ?
O5B C41B H41D 109.9 . . ?
C40B C41B H41D 109.9 . . ?
H41C C41B H41D 108.3 . . ?
C43B C42B O5B 112.5(9) . . ?
C43B C42B H42C 109.1 . . ?
O5B C42B H42C 109.1 . . ?
C43B C42B H42D 109.1 . . ?
O5B C42B H42D 109.1 . . ?
H42C C42B H42D 107.8 . . ?
O6B C43B C42B 107.1(9) . . ?
O6B C43B H43C 110.3 . . ?
C42B C43B H43C 110.3 . . ?
O6B C43B H43D 110.3 . . ?
C42B C43B H43D 110.3 . . ?
H43C C43B H43D 108.5 . . ?
O6B C44B H44D 109.5 . . ?
O6B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
O6B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
O7B C45B H45D 109.5 . . ?
O7B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
O7B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O7B C46B C47B 106.3(7) . . ?
O7B C46B H46C 110.5 . . ?
C47B C46B H46C 110.5 . . ?
O7B C46B H46D 110.5 . . ?
C47B C46B H46D 110.5 . . ?
H46C C46B H46D 108.7 . . ?
O8B C47B C46B 113.8(7) . . ?
O8B C47B H47C 108.8 . . ?
C46B C47B H47C 108.8 . . ?
O8B C47B H47D 108.8 . . ?
C46B C47B H47D 108.8 . . ?
H47C C47B H47D 107.7 . . ?
O8B C48B C49B 111.8(8) . . ?
O8B C48B H48C 109.3 . . ?
C49B C48B H48C 109.3 . . ?
O8B C48B H48D 109.3 . . ?
C49B C48B H48D 109.3 . . ?
H48C C48B H48D 107.9 . . ?
O9B C49B C48B 111.2(7) . . ?
O9B C49B H49C 109.4 . . ?
C48B C49B H49C 109.4 . . ?
O9B C49B H49D 109.4 . . ?
C48B C49B H49D 109.4 . . ?
H49C C49B H49D 108.0 . . ?
O9B C50B C51B 110.7(9) . . ?
O9B C50B H50C 109.5 . . ?
C51B C50B H50C 109.5 . . ?
O9B C50B H50D 109.5 . . ?
C51B C50B H50D 109.5 . . ?
H50C C50B H50D 108.1 . . ?
C50B C51B O10B 110.9(8) . . ?
C50B C51B H51C 109.4 . . ?
O10B C51B H51C 109.4 . . ?
C50B C51B H51D 109.4 . . ?
O10B C51B H51D 109.4 . . ?
H51C C51B H51D 108.0 . . ?
O10B C52B K2B 48.0(4) . . ?
O10B C52B H52D 109.5 . . ?
K2B C52B H52D 155.3 . . ?
O10B C52B H52E 109.5 . . ?
K2B C52B H52E 75.7 . . ?
H52D C52B H52E 109.5 . . ?
O10B C52B H52F 109.5 . . ?
K2B C52B H52F 90.4 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?

_refine_diff_density_max         1.019
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_FO7221
_database_code_depnum_ccdc_archive 'CCDC 2330421'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H72 K2 O8 P2'
_chemical_formula_sum            'C48 H72 K2 O8 P2'
_chemical_formula_weight         917.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5018(6)
_cell_length_b                   17.0309(7)
_cell_length_c                   21.3573(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.955(2)
_cell_angle_gamma                90
_cell_volume                     5017.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    33921
_cell_measurement_theta_min      1.507
_cell_measurement_theta_max      27.482

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.301
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33921
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.507
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11321
_reflns_number_gt                8722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+8.4636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11321
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

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
K1 K 0.58254(5) 0.54543(4) 0.69895(3) 0.02580(15) Uani 1 1 d . . . . .
K2 K 0.42140(5) 0.47750(4) 0.79796(3) 0.02583(15) Uani 1 1 d . . . . .
P1 P 0.68683(6) 0.54839(5) 0.87449(4) 0.02558(18) Uani 1 1 d . . . . .
P2 P 0.31603(5) 0.46747(5) 0.62305(4) 0.02352(17) Uani 1 1 d . . . . .
O1 O 0.60799(15) 0.49877(14) 0.82381(10) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.39453(14) 0.52119(13) 0.67010(10) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.61782(19) 0.67095(16) 0.62832(12) 0.0453(6) Uani 1 1 d . . . . .
O4 O 0.59569(18) 0.52056(18) 0.57561(13) 0.0503(7) Uani 1 1 d . . . . .
O5 O 0.60689(19) 0.39328(17) 0.66612(16) 0.0593(9) Uani 1 1 d . . . . .
O6 O 0.40007(17) 0.63795(14) 0.80927(11) 0.0343(5) Uani 1 1 d . . . . .
O7 O 0.40395(17) 0.53186(15) 0.91446(12) 0.0364(6) Uani 1 1 d . . . . .
O8 O 0.38289(18) 0.36898(15) 0.88734(12) 0.0388(6) Uani 1 1 d . . . . .
C1 C 0.7695(2) 0.48279(19) 0.93764(14) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.7486(2) 0.40355(19) 0.94927(15) 0.0277(7) Uani 1 1 d . . . . .
C3 C 0.8062(2) 0.3642(2) 1.00479(16) 0.0300(7) Uani 1 1 d . . . . .
H3 H 0.790821 0.311341 1.011675 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8853(2) 0.3991(2) 1.05048(16) 0.0325(7) Uani 1 1 d . . . . .
C5 C 0.9058(2) 0.4766(2) 1.03904(16) 0.0307(7) Uani 1 1 d . . . . .
H5 H 0.960439 0.501474 1.068880 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8486(2) 0.5188(2) 0.98511(15) 0.0274(7) Uani 1 1 d . . . . .
C7 C 0.6640(3) 0.3576(2) 0.90531(17) 0.0376(8) Uani 1 1 d . . . . .
H7A H 0.673637 0.349227 0.862348 0.056 Uiso 1 1 calc R U . . .
H7B H 0.603890 0.387015 0.899488 0.056 Uiso 1 1 calc R U . . .
H7C H 0.659701 0.306658 0.925623 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9450(3) 0.3550(3) 1.11105(18) 0.0462(10) Uani 1 1 d . . . . .
H8A H 0.961094 0.302821 1.098205 0.069 Uiso 1 1 calc R U . . .
H8B H 0.907636 0.349682 1.142024 0.069 Uiso 1 1 calc R U . . .
H8C H 1.004855 0.384130 1.132100 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8718(2) 0.6047(2) 0.98013(16) 0.0321(7) Uani 1 1 d . . . . .
H9A H 0.889401 0.613486 0.939917 0.048 Uiso 1 1 calc R U . . .
H9B H 0.926126 0.619751 1.018506 0.048 Uiso 1 1 calc R U . . .
H9C H 0.814878 0.636521 0.978725 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7684(2) 0.57793(19) 0.82399(15) 0.0251(6) Uani 1 1 d . . . . .
C11 C 0.7723(2) 0.65812(18) 0.80753(16) 0.0281(7) Uani 1 1 d . . . . .
C12 C 0.8148(2) 0.6800(2) 0.75997(16) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.814653 0.733827 0.748415 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8575(2) 0.6260(2) 0.72882(16) 0.0333(8) Uani 1 1 d . . . . .
C14 C 0.8548(2) 0.5472(2) 0.74550(16) 0.0297(7) Uani 1 1 d . . . . .
H14 H 0.883901 0.509269 0.724909 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8105(2) 0.52215(19) 0.79171(15) 0.0266(6) Uani 1 1 d . . . . .
C16 C 0.7341(3) 0.7234(2) 0.84093(19) 0.0394(8) Uani 1 1 d . . . . .
H16A H 0.711518 0.767022 0.810032 0.059 Uiso 1 1 calc R U . . .
H16B H 0.785924 0.741875 0.879483 0.059 Uiso 1 1 calc R U . . .
H16C H 0.680020 0.703649 0.854887 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9065(3) 0.6517(3) 0.67887(19) 0.0491(10) Uani 1 1 d . . . . .
H17A H 0.933805 0.605731 0.663322 0.074 Uiso 1 1 calc R U . . .
H17B H 0.958555 0.688905 0.699487 0.074 Uiso 1 1 calc R U . . .
H17C H 0.858823 0.677020 0.641533 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8099(2) 0.43543(19) 0.80528(17) 0.0329(7) Uani 1 1 d . . . . .
H18A H 0.831770 0.406567 0.772754 0.049 Uiso 1 1 calc R U . . .
H18B H 0.743999 0.418893 0.802380 0.049 Uiso 1 1 calc R U . . .
H18C H 0.853570 0.424397 0.849527 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2302(2) 0.52680(19) 0.55674(14) 0.0245(6) Uani 1 1 d . . . . .
C20 C 0.2451(2) 0.60556(19) 0.54046(15) 0.0256(6) Uani 1 1 d . . . . .
C21 C 0.1845(2) 0.6387(2) 0.48216(15) 0.0290(7) Uani 1 1 d . . . . .
H21 H 0.195390 0.691464 0.471972 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1090(2) 0.5971(2) 0.43866(16) 0.0319(7) Uani 1 1 d . . . . .
C23 C 0.0947(2) 0.5203(2) 0.45479(15) 0.0299(7) Uani 1 1 d . . . . .
H23 H 0.042977 0.491145 0.426014 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1534(2) 0.48436(19) 0.51179(14) 0.0261(6) Uani 1 1 d . . . . .
C25 C 0.3257(2) 0.6573(2) 0.58197(16) 0.0325(7) Uani 1 1 d . . . . .
H25A H 0.387081 0.628457 0.593562 0.049 Uiso 1 1 calc R U . . .
H25B H 0.311306 0.672546 0.622230 0.049 Uiso 1 1 calc R U . . .
H25C H 0.330802 0.704512 0.556983 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0485(3) 0.6334(2) 0.37504(17) 0.0426(9) Uani 1 1 d . . . . .
H26A H 0.078037 0.622317 0.340433 0.064 Uiso 1 1 calc R U . . .
H26B H 0.045041 0.690292 0.380666 0.064 Uiso 1 1 calc R U . . .
H26C H -0.016996 0.611149 0.362579 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1350(2) 0.3986(2) 0.52261(16) 0.0333(7) Uani 1 1 d . . . . .
H27A H 0.081394 0.379253 0.485510 0.050 Uiso 1 1 calc R U . . .
H27B H 0.118096 0.392977 0.563427 0.050 Uiso 1 1 calc R U . . .
H27C H 0.193549 0.368017 0.525899 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2381(2) 0.44068(18) 0.67603(15) 0.0235(6) Uani 1 1 d . . . . .
C29 C 0.2397(2) 0.36214(19) 0.69817(16) 0.0283(7) Uani 1 1 d . . . . .
C30 C 0.1984(2) 0.3426(2) 0.74737(16) 0.0311(7) Uani 1 1 d . . . . .
H30 H 0.201161 0.289730 0.762002 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1540(2) 0.3980(2) 0.77500(16) 0.0328(7) Uani 1 1 d . . . . .
C32 C 0.1507(2) 0.4752(2) 0.75367(15) 0.0289(7) Uani 1 1 d . . . . .
H32 H 0.119908 0.513656 0.772505 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1920(2) 0.49783(18) 0.70483(15) 0.0254(6) Uani 1 1 d . . . . .
C34 C 0.2867(3) 0.2956(2) 0.6712(2) 0.0414(9) Uani 1 1 d . . . . .
H34A H 0.254432 0.290180 0.623823 0.062 Uiso 1 1 calc R U . . .
H34B H 0.280463 0.246461 0.693433 0.062 Uiso 1 1 calc R U . . .
H34C H 0.355508 0.307405 0.679089 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1084(3) 0.3753(2) 0.82767(19) 0.0479(10) Uani 1 1 d . . . . .
H35A H 0.038647 0.385948 0.811716 0.072 Uiso 1 1 calc R U . . .
H35B H 0.138126 0.406004 0.867609 0.072 Uiso 1 1 calc R U . . .
H35C H 0.119098 0.319220 0.837655 0.072 Uiso 1 1 calc R U . . .
C36 C 0.1874(2) 0.58360(19) 0.68611(17) 0.0311(7) Uani 1 1 d . . . . .
H36A H 0.143531 0.590298 0.641252 0.047 Uiso 1 1 calc R U . . .
H36B H 0.252389 0.601928 0.688211 0.047 Uiso 1 1 calc R U . . .
H36C H 0.163494 0.614227 0.716735 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5921(4) 0.7491(3) 0.6375(2) 0.0653(13) Uani 1 1 d . . . . .
H37A H 0.634996 0.785334 0.624007 0.098 Uiso 1 1 calc R U . . .
H37B H 0.598711 0.757672 0.684079 0.098 Uiso 1 1 calc R U . . .
H37C H 0.524822 0.758672 0.610853 0.098 Uiso 1 1 calc R U . . .
C38 C 0.6137(3) 0.6572(3) 0.5621(2) 0.0609(13) Uani 1 1 d . . . . .
H38A H 0.652105 0.697451 0.547775 0.073 Uiso 1 1 calc R U . . .
H38B H 0.545695 0.660708 0.533252 0.073 Uiso 1 1 calc R U . . .
C39 C 0.6532(3) 0.5773(3) 0.5565(2) 0.0638(14) Uani 1 1 d . . . . .
H39A H 0.652023 0.567687 0.510494 0.077 Uiso 1 1 calc R U . . .
H39B H 0.721244 0.573695 0.585202 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6222(3) 0.4416(3) 0.5663(2) 0.0723(17) Uani 1 1 d . . . . .
H40A H 0.693008 0.434779 0.586401 0.087 Uiso 1 1 calc R U . . .
H40B H 0.605745 0.430219 0.518634 0.087 Uiso 1 1 calc R U . . .
C41 C 0.5690(3) 0.3858(3) 0.5975(2) 0.0711(16) Uani 1 1 d . . . . .
H41A H 0.498950 0.398318 0.582969 0.085 Uiso 1 1 calc R U . . .
H41B H 0.577287 0.331236 0.584217 0.085 Uiso 1 1 calc R U . . .
C42 C 0.5476(3) 0.3539(2) 0.6989(3) 0.0693(15) Uani 1 1 d . . . . .
H42A H 0.481579 0.374993 0.683308 0.083 Uiso 1 1 calc R U . . .
H42B H 0.574436 0.362212 0.746485 0.083 Uiso 1 1 calc R U . . .
H42C H 0.546262 0.297559 0.689347 0.083 Uiso 1 1 calc R U . . .
C43 C 0.4610(2) 0.6729(2) 0.77573(17) 0.0342(7) Uani 1 1 d . . . . .
H43A H 0.439308 0.656632 0.729455 0.051 Uiso 1 1 calc R U . . .
H43B H 0.528026 0.655740 0.796297 0.051 Uiso 1 1 calc R U . . .
H43C H 0.457365 0.730160 0.778410 0.051 Uiso 1 1 calc R U . . .
C44 C 0.4281(3) 0.6592(2) 0.87668(17) 0.0384(8) Uani 1 1 d . . . . .
H44A H 0.415686 0.715716 0.881178 0.046 Uiso 1 1 calc R U . . .
H44B H 0.498209 0.649229 0.897337 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3702(3) 0.6108(2) 0.90990(19) 0.0415(9) Uani 1 1 d . . . . .
H45A H 0.377884 0.631823 0.954439 0.050 Uiso 1 1 calc R U . . .
H45B H 0.300577 0.612820 0.884156 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3507(3) 0.4812(3) 0.9439(2) 0.0560(12) Uani 1 1 d . . . . .
H46A H 0.281905 0.479777 0.916446 0.067 Uiso 1 1 calc R U . . .
H46B H 0.353720 0.501419 0.987947 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3922(3) 0.4005(3) 0.95025(18) 0.0502(10) Uani 1 1 d . . . . .
H47A H 0.461536 0.402208 0.976664 0.060 Uiso 1 1 calc R U . . .
H47B H 0.357899 0.366404 0.973360 0.060 Uiso 1 1 calc R U . . .
C48 C 0.4039(3) 0.2876(2) 0.8893(2) 0.0509(10) Uani 1 1 d . . . . .
H48A H 0.359080 0.259057 0.907288 0.076 Uiso 1 1 calc R U . . .
H48B H 0.470646 0.278598 0.917279 0.076 Uiso 1 1 calc R U . . .
H48C H 0.396570 0.268746 0.844647 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.636(2) . ?
K1 O1 2.697(2) . ?
K1 O4 2.732(3) . ?
K1 O5 2.736(3) . ?
K1 O3 2.754(3) . ?
K1 C10 3.204(3) . ?
K1 C42 3.301(4) . ?
K1 C15 3.313(3) . ?
K1 C41 3.444(4) . ?
K1 C43 3.506(4) . ?
K1 C40 3.534(4) . ?
K1 P1 3.5846(11) . ?
K2 O1 2.615(2) . ?
K2 O7 2.739(2) . ?
K2 O2 2.740(2) . ?
K2 O6 2.769(2) . ?
K2 O8 2.833(2) . ?
K2 C28 3.158(3) . ?
K2 C33 3.327(3) . ?
K2 C43 3.434(4) . ?
K2 C29 3.447(3) . ?
K2 C44 3.508(4) . ?
K2 C45 3.538(4) . ?
K2 P2 3.5777(10) . ?
P1 O1 1.559(2) . ?
P1 C1 1.873(3) . ?
P1 C10 1.898(3) . ?
P2 O2 1.561(2) . ?
P2 C19 1.868(3) . ?
P2 C28 1.886(3) . ?
O3 C37 1.413(5) . ?
O3 C38 1.417(5) . ?
O4 C39 1.418(5) . ?
O4 C40 1.429(5) . ?
O5 C41 1.403(5) . ?
O5 C42 1.432(6) . ?
O6 C44 1.417(4) . ?
O6 C43 1.427(4) . ?
O7 C45 1.424(4) . ?
O7 C46 1.427(4) . ?
O8 C47 1.414(4) . ?
O8 C48 1.418(5) . ?
C1 C6 1.415(4) . ?
C1 C2 1.422(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.514(4) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 C8 1.515(5) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.512(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.416(4) . ?
C10 C15 1.418(4) . ?
C11 C12 1.392(5) . ?
C11 C16 1.516(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 C17 1.517(5) . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.506(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.419(4) . ?
C19 C24 1.423(4) . ?
C20 C21 1.402(4) . ?
C20 C25 1.513(4) . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 C26 1.504(4) . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 C27 1.516(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.417(4) . ?
C28 C33 1.424(4) . ?
C29 C30 1.401(4) . ?
C29 C34 1.524(5) . ?
C30 C31 1.374(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(5) . ?
C31 C35 1.520(5) . ?
C32 C33 1.407(4) . ?
C32 H32 0.9500 . ?
C33 C36 1.511(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.495(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.504(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.502(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.489(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 O1 90.08(6) . . ?
O2 K1 O4 97.17(7) . . ?
O1 K1 O4 151.50(9) . . ?
O2 K1 O5 89.87(8) . . ?
O1 K1 O5 89.15(9) . . ?
O4 K1 O5 63.46(10) . . ?
O2 K1 O3 110.30(8) . . ?
O1 K1 O3 141.13(8) . . ?
O4 K1 O3 60.80(9) . . ?
O5 K1 O3 122.31(10) . . ?
O2 K1 C10 139.97(7) . . ?
O1 K1 C10 53.36(7) . . ?
O4 K1 C10 122.65(8) . . ?
O5 K1 C10 103.61(8) . . ?
O3 K1 C10 94.12(8) . . ?
O2 K1 C42 72.40(9) . . ?
O1 K1 C42 71.54(11) . . ?
O4 K1 C42 84.42(12) . . ?
O5 K1 C42 25.29(11) . . ?
O3 K1 C42 145.22(12) . . ?
C10 K1 C42 105.10(10) . . ?
O2 K1 C15 152.97(8) . . ?
O1 K1 C15 64.30(7) . . ?
O4 K1 C15 101.81(8) . . ?
O5 K1 C15 81.72(8) . . ?
O3 K1 C15 95.78(8) . . ?
C10 K1 C15 25.06(8) . . ?
C42 K1 C15 90.38(9) . . ?
O2 K1 C41 82.83(10) . . ?
O1 K1 C41 110.69(11) . . ?
O4 K1 C41 43.82(12) . . ?
O5 K1 C41 22.75(11) . . ?
O3 K1 C41 104.62(12) . . ?
C10 K1 C41 122.06(9) . . ?
C42 K1 C41 40.60(14) . . ?
C15 K1 C41 97.73(9) . . ?
O2 K1 C43 64.73(7) . . ?
O1 K1 C43 69.82(7) . . ?
O4 K1 C43 137.87(9) . . ?
O5 K1 C43 146.05(10) . . ?
O3 K1 C43 88.90(8) . . ?
C10 K1 C43 85.32(8) . . ?
C42 K1 C43 120.84(11) . . ?
C15 K1 C43 110.33(8) . . ?
C41 K1 C43 147.52(10) . . ?
O2 K1 C40 98.43(9) . . ?
O1 K1 C40 129.71(11) . . ?
O4 K1 C40 21.94(12) . . ?
O5 K1 C40 41.83(13) . . ?
O3 K1 C40 81.11(12) . . ?
C10 K1 C40 116.85(9) . . ?
C42 K1 C40 64.43(15) . . ?
C15 K1 C40 92.32(9) . . ?
C41 K1 C40 24.85(12) . . ?
C43 K1 C40 156.11(10) . . ?
O2 K1 P1 108.62(5) . . ?
O1 K1 P1 23.78(5) . . ?
O4 K1 P1 151.43(6) . . ?
O5 K1 P1 103.61(7) . . ?
O3 K1 P1 118.18(6) . . ?
C10 K1 P1 31.85(6) . . ?
C42 K1 P1 91.69(9) . . ?
C15 K1 P1 49.81(6) . . ?
C41 K1 P1 126.36(9) . . ?
C43 K1 P1 67.23(6) . . ?
C40 K1 P1 136.48(8) . . ?
O1 K2 O7 98.09(7) . . ?
O1 K2 O2 89.59(7) . . ?
O7 K2 O2 142.10(8) . . ?
O1 K2 O6 88.91(7) . . ?
O7 K2 O6 62.81(7) . . ?
O2 K2 O6 80.42(7) . . ?
O1 K2 O8 110.75(7) . . ?
O7 K2 O8 61.05(7) . . ?
O2 K2 O8 148.38(7) . . ?
O6 K2 O8 122.31(7) . . ?
O1 K2 C28 139.02(8) . . ?
O7 K2 C28 121.75(8) . . ?
O2 K2 C28 53.64(7) . . ?
O6 K2 C28 100.34(7) . . ?
O8 K2 C28 97.78(8) . . ?
O1 K2 C33 153.00(8) . . ?
O7 K2 C33 98.77(8) . . ?
O2 K2 C33 64.35(7) . . ?
O6 K2 C33 80.29(7) . . ?
O8 K2 C33 95.86(8) . . ?
C28 K2 C33 25.19(7) . . ?
O1 K2 C43 71.87(8) . . ?
O7 K2 C43 82.20(8) . . ?
O2 K2 C43 65.01(8) . . ?
O6 K2 C43 23.63(7) . . ?
O8 K2 C43 143.24(8) . . ?
C28 K2 C43 102.26(8) . . ?
C33 K2 C43 89.74(8) . . ?
O1 K2 C29 138.90(8) . . ?
O7 K2 C29 119.16(8) . . ?
O2 K2 C29 72.05(7) . . ?
O6 K2 C29 122.12(7) . . ?
O8 K2 C29 76.87(8) . . ?
C28 K2 C29 24.26(8) . . ?
C33 K2 C29 41.98(8) . . ?
C43 K2 C29 126.52(8) . . ?
O1 K2 C44 84.41(8) . . ?
O7 K2 C44 42.54(8) . . ?
O2 K2 C44 102.27(8) . . ?
O6 K2 C44 22.37(7) . . ?
O8 K2 C44 103.56(8) . . ?
C28 K2 C44 117.53(8) . . ?
C33 K2 C44 93.99(8) . . ?
C43 K2 C44 39.71(8) . . ?
C29 K2 C44 134.58(8) . . ?
O1 K2 C45 100.82(8) . . ?
O7 K2 C45 21.82(8) . . ?
O2 K2 C45 120.29(8) . . ?
O6 K2 C45 41.88(8) . . ?
O8 K2 C45 80.63(8) . . ?
C28 K2 C45 112.70(9) . . ?
C33 K2 C45 87.57(8) . . ?
C43 K2 C45 63.29(9) . . ?
C29 K2 C45 120.25(8) . . ?
C44 K2 C45 24.61(8) . . ?
O1 K2 P2 107.95(5) . . ?
O7 K2 P2 146.66(6) . . ?
O2 K2 P2 24.29(5) . . ?
O6 K2 P2 96.60(5) . . ?
O8 K2 P2 124.25(6) . . ?
C28 K2 P2 31.74(6) . . ?
C33 K2 P2 49.77(5) . . ?
C43 K2 P2 86.43(6) . . ?
C29 K2 P2 47.79(6) . . ?
C44 K2 P2 118.84(6) . . ?
C45 K2 P2 128.69(7) . . ?
O1 P1 C1 110.27(14) . . ?
O1 P1 C10 101.61(13) . . ?
C1 P1 C10 101.21(13) . . ?
O1 P1 K1 44.23(8) . . ?
C1 P1 K1 135.62(10) . . ?
C10 P1 K1 62.96(9) . . ?
O2 P2 C19 110.75(13) . . ?
O2 P2 C28 102.05(12) . . ?
C19 P2 C28 101.71(13) . . ?
O2 P2 K2 46.21(8) . . ?
C19 P2 K2 137.40(10) . . ?
C28 P2 K2 61.78(9) . . ?
P1 O1 K2 135.35(12) . . ?
P1 O1 K1 111.99(11) . . ?
K2 O1 K1 90.85(7) . . ?
P2 O2 K1 137.62(12) . . ?
P2 O2 K2 109.50(10) . . ?
K1 O2 K2 89.45(6) . . ?
C37 O3 C38 111.3(3) . . ?
C37 O3 K1 123.6(3) . . ?
C38 O3 K1 117.4(3) . . ?
C39 O4 C40 113.2(3) . . ?
C39 O4 K1 113.3(2) . . ?
C40 O4 K1 112.5(3) . . ?
C41 O5 C42 111.6(4) . . ?
C41 O5 K1 108.3(2) . . ?
C42 O5 K1 100.0(2) . . ?
C44 O6 C43 112.1(3) . . ?
C44 O6 K2 109.6(2) . . ?
C43 O6 K2 105.33(18) . . ?
C45 O7 C46 112.3(3) . . ?
C45 O7 K2 112.5(2) . . ?
C46 O7 K2 114.2(2) . . ?
C47 O8 C48 112.8(3) . . ?
C47 O8 K2 114.3(2) . . ?
C48 O8 K2 124.9(2) . . ?
C6 C1 C2 117.1(3) . . ?
C6 C1 P1 117.0(2) . . ?
C2 C1 P1 124.6(2) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C7 116.0(3) . . ?
C1 C2 C7 124.0(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C8 121.2(3) . . ?
C5 C4 C8 121.6(3) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C9 117.9(3) . . ?
C1 C6 C9 121.2(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.0(3) . . ?
C11 C10 P1 118.4(2) . . ?
C15 C10 P1 122.4(2) . . ?
C11 C10 K1 92.70(18) . . ?
C15 C10 K1 81.77(17) . . ?
P1 C10 K1 85.19(10) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C16 117.1(3) . . ?
C10 C11 C16 122.9(3) . . ?
C13 C12 C11 122.5(3) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C17 121.4(3) . . ?
C14 C13 C17 121.0(3) . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 C18 117.8(3) . . ?
C10 C15 C18 122.3(3) . . ?
C14 C15 K1 97.60(19) . . ?
C10 C15 K1 73.17(16) . . ?
C18 C15 K1 99.70(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.5(3) . . ?
C20 C19 P2 125.5(2) . . ?
C24 C19 P2 115.9(2) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 C25 116.4(3) . . ?
C19 C20 C25 123.8(3) . . ?
C22 C21 C20 122.5(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 C26 121.5(3) . . ?
C21 C22 C26 120.9(3) . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 C27 117.9(3) . . ?
C19 C24 C27 121.7(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.6(3) . . ?
C29 C28 P2 118.5(2) . . ?
C33 C28 P2 122.8(2) . . ?
C29 C28 K2 89.38(18) . . ?
C33 C28 K2 84.04(17) . . ?
P2 C28 K2 86.49(10) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 C34 116.8(3) . . ?
C28 C29 C34 122.6(3) . . ?
C30 C29 K2 95.4(2) . . ?
C28 C29 K2 66.36(16) . . ?
C34 C29 K2 108.1(2) . . ?
C31 C30 C29 121.7(3) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 118.9(3) . . ?
C30 C31 C35 120.8(3) . . ?
C32 C31 C35 120.4(3) . . ?
C31 C32 C33 121.6(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 C36 117.9(3) . . ?
C28 C33 C36 122.3(3) . . ?
C32 C33 K2 95.93(19) . . ?
C28 C33 K2 70.77(16) . . ?
C36 C33 K2 102.27(18) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C39 109.4(4) . . ?
O3 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O3 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O4 C39 C38 108.8(3) . . ?
O4 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
O4 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O4 C40 C41 109.6(3) . . ?
O4 C40 K1 45.59(19) . . ?
C41 C40 K1 74.2(2) . . ?
O4 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
K1 C40 H40A 96.5 . . ?
O4 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
K1 C40 H40B 151.0 . . ?
H40A C40 H40B 108.2 . . ?
O5 C41 C40 108.5(4) . . ?
O5 C41 K1 48.97(18) . . ?
C40 C41 K1 81.0(2) . . ?
O5 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
K1 C41 H41A 83.2 . . ?
O5 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
K1 C41 H41B 159.0 . . ?
H41A C41 H41B 108.4 . . ?
O5 C42 K1 54.70(18) . . ?
O5 C42 H42A 109.5 . . ?
K1 C42 H42A 76.8 . . ?
O5 C42 H42B 109.5 . . ?
K1 C42 H42B 81.1 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
K1 C42 H42C 163.9 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 K2 51.05(15) . . ?
O6 C43 K1 117.1(2) . . ?
K2 C43 K1 66.07(6) . . ?
O6 C43 H43A 109.5 . . ?
K2 C43 H43A 81.4 . . ?
K1 C43 H43A 53.5 . . ?
O6 C43 H43B 109.5 . . ?
K2 C43 H43B 80.5 . . ?
K1 C43 H43B 56.8 . . ?
H43A C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
K2 C43 H43C 160.5 . . ?
K1 C43 H43C 133.4 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C44 C45 108.2(3) . . ?
O6 C44 K2 48.04(16) . . ?
C45 C44 K2 78.8(2) . . ?
O6 C44 H44A 110.1 . . ?
C45 C44 H44A 110.0 . . ?
K2 C44 H44A 157.7 . . ?
O6 C44 H44B 110.0 . . ?
C45 C44 H44B 110.1 . . ?
K2 C44 H44B 86.3 . . ?
H44A C44 H44B 108.4 . . ?
O7 C45 C44 108.6(3) . . ?
O7 C45 K2 45.65(15) . . ?
C44 C45 K2 76.59(19) . . ?
O7 C45 H45A 110.0 . . ?
C44 C45 H45A 110.0 . . ?
K2 C45 H45A 153.7 . . ?
O7 C45 H45B 110.0 . . ?
C44 C45 H45B 110.0 . . ?
K2 C45 H45B 92.2 . . ?
H45A C45 H45B 108.3 . . ?
O7 C46 C47 109.9(3) . . ?
O7 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
O7 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O8 C47 C46 110.3(3) . . ?
O8 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
O8 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.065



####################################################################### 
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# 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_FO7521
_database_code_depnum_ccdc_archive 'CCDC 2330420'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C172 H234 K8 O16 P8 [+ solvent]'
_chemical_formula_sum            'C172 H234 K8 O16 P8'
_chemical_formula_weight         3118.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0585(2)
_cell_length_b                   20.2473(3)
_cell_length_c                   28.3626(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.325(1)
_cell_angle_gamma                90
_cell_volume                     8935.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    97029
_cell_measurement_theta_min      1.249
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             3332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7048
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97029
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.249
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20499
_reflns_number_gt                13373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+13.7446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20499
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
K1 K 0.65289(5) 0.84989(4) 0.47107(3) 0.03517(18) Uani 1 1 d . . . . .
K2 K 0.77925(5) 0.68683(4) 0.49144(2) 0.03207(17) Uani 1 1 d . . . . .
K3 K 0.59725(5) 0.71227(4) 0.37859(2) 0.03301(18) Uani 1 1 d . . . . .
K4 K 0.80836(5) 0.80771(5) 0.39310(3) 0.0412(2) Uani 1 1 d . . . . .
P1 P 0.59358(6) 0.71864(5) 0.52570(3) 0.0316(2) Uani 1 1 d . . . . .
P2 P 0.85436(6) 0.83471(5) 0.54064(3) 0.0362(2) Uani 1 1 d . . . . .
P3 P 0.77503(6) 0.65422(7) 0.34798(3) 0.0481(3) Uani 1 1 d . . . . .
P4 P 0.61615(6) 0.86644(5) 0.32257(3) 0.0376(2) Uani 1 1 d . . . . .
O1 O 0.61167(14) 0.72160(11) 0.47396(8) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.82102(15) 0.81532(12) 0.48586(8) 0.0358(6) Uani 1 1 d . . . . .
O3 O 0.76432(15) 0.67867(13) 0.39837(8) 0.0384(6) Uani 1 1 d . . . . .
O4 O 0.64424(14) 0.84521(12) 0.37761(8) 0.0348(6) Uani 1 1 d . . . . .
O5 O 0.5224(2) 0.91137(15) 0.50083(12) 0.0640(9) Uani 1 1 d . . . . .
O7 O 0.51346(19) 0.59722(16) 0.34485(10) 0.0590(8) Uani 1 1 d . . . . .
O8 O 0.89746(19) 0.90156(18) 0.36229(10) 0.0667(10) Uani 1 1 d . . . . .
C1 C 0.6456(2) 0.63956(17) 0.55266(11) 0.0298(7) Uani 1 1 d . . . . .
C2 C 0.7127(2) 0.64186(18) 0.59568(11) 0.0353(8) Uani 1 1 d . . . . .
C3 C 0.7541(2) 0.58381(19) 0.61468(12) 0.0378(9) Uani 1 1 d . . . . .
H3A H 0.798539 0.586164 0.643833 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7335(2) 0.52299(18) 0.59300(12) 0.0353(8) Uani 1 1 d . . . . .
C5 C 0.6693(2) 0.52108(17) 0.54978(12) 0.0326(8) Uani 1 1 d . . . . .
H5A H 0.655051 0.480032 0.533572 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6254(2) 0.57784(16) 0.52974(11) 0.0279(7) Uani 1 1 d . . . . .
C7 C 0.7430(3) 0.70533(19) 0.62231(12) 0.0462(10) Uani 1 1 d . . . . .
H7A H 0.695135 0.726002 0.632559 0.069 Uiso 1 1 calc R U . . .
H7B H 0.763735 0.735418 0.600670 0.069 Uiso 1 1 calc R U . . .
H7C H 0.789702 0.695783 0.651000 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7786(3) 0.4608(2) 0.61440(15) 0.0505(10) Uani 1 1 d . . . . .
H8A H 0.736920 0.430531 0.622883 0.076 Uiso 1 1 calc R U . . .
H8B H 0.823295 0.471660 0.643725 0.076 Uiso 1 1 calc R U . . .
H8C H 0.804859 0.439680 0.590544 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5568(2) 0.57030(17) 0.48279(11) 0.0338(8) Uani 1 1 d . . . . .
H9A H 0.564494 0.604356 0.459682 0.051 Uiso 1 1 calc R U . . .
H9B H 0.499985 0.575129 0.489323 0.051 Uiso 1 1 calc R U . . .
H9C H 0.561486 0.526521 0.468934 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4777(2) 0.69790(17) 0.51966(12) 0.0343(8) Uani 1 1 d . . . . .
C11 C 0.4512(3) 0.6882(2) 0.56308(13) 0.0445(10) Uani 1 1 d . . . . .
C12 C 0.3653(3) 0.6765(2) 0.56164(16) 0.0587(12) Uani 1 1 d . . . . .
H12A H 0.349456 0.669512 0.591375 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3013(3) 0.6746(2) 0.51803(16) 0.0522(11) Uani 1 1 d . . . . .
C14 C 0.3275(2) 0.6878(2) 0.47626(15) 0.0452(9) Uani 1 1 d . . . . .
H14A H 0.285178 0.688530 0.446185 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4127(2) 0.70019(18) 0.47573(13) 0.0370(8) Uani 1 1 d . . . . .
C16 C 0.5139(3) 0.6925(3) 0.61233(14) 0.0636(14) Uani 1 1 d . . . . .
H16A H 0.546417 0.733779 0.614683 0.095 Uiso 1 1 calc R U . . .
H16B H 0.553597 0.654941 0.616524 0.095 Uiso 1 1 calc R U . . .
H16C H 0.482301 0.691378 0.637799 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2081(3) 0.6590(3) 0.51616(19) 0.0787(16) Uani 1 1 d . . . . .
H17A H 0.196156 0.670022 0.547476 0.118 Uiso 1 1 calc R U . . .
H17B H 0.197503 0.611802 0.509511 0.118 Uiso 1 1 calc R U . . .
H17C H 0.170529 0.684943 0.490290 0.118 Uiso 1 1 calc R U . . .
C18 C 0.4287(2) 0.7159(2) 0.42663(13) 0.0481(10) Uani 1 1 d . . . . .
H18A H 0.463211 0.756278 0.429044 0.072 Uiso 1 1 calc R U . . .
H18B H 0.373662 0.722457 0.402806 0.072 Uiso 1 1 calc R U . . .
H18C H 0.459715 0.679205 0.416195 0.072 Uiso 1 1 calc R U . . .
C19 C 0.8235(2) 0.92359(17) 0.54295(12) 0.0358(8) Uani 1 1 d . . . . .
C20 C 0.8496(2) 0.97338(18) 0.51427(12) 0.0379(9) Uani 1 1 d . . . . .
C21 C 0.8259(3) 1.0384(2) 0.51842(14) 0.0477(10) Uani 1 1 d . . . . .
H21A H 0.844719 1.071076 0.499374 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7759(3) 1.0574(2) 0.54926(16) 0.0546(11) Uani 1 1 d . . . . .
C23 C 0.7470(3) 1.0084(2) 0.57534(15) 0.0518(11) Uani 1 1 d . . . . .
H23A H 0.710728 1.020354 0.595817 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7691(3) 0.9421(2) 0.57268(13) 0.0437(9) Uani 1 1 d . . . . .
C25 C 0.9011(3) 0.9576(2) 0.47827(13) 0.0453(10) Uani 1 1 d . . . . .
H25A H 0.956729 0.939055 0.495378 0.068 Uiso 1 1 calc R U . . .
H25B H 0.910271 0.997995 0.461234 0.068 Uiso 1 1 calc R U . . .
H25C H 0.869852 0.925326 0.454638 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7535(4) 1.1293(2) 0.5540(2) 0.0832(17) Uani 1 1 d . . . . .
H26A H 0.709639 1.132730 0.572548 0.125 Uiso 1 1 calc R U . . .
H26B H 0.731381 1.148373 0.521587 0.125 Uiso 1 1 calc R U . . .
H26C H 0.805132 1.153461 0.571080 0.125 Uiso 1 1 calc R U . . .
C27 C 0.7316(3) 0.8932(2) 0.60246(14) 0.0535(11) Uani 1 1 d . . . . .
H27A H 0.712117 0.853648 0.582941 0.080 Uiso 1 1 calc R U . . .
H27B H 0.682852 0.913531 0.611985 0.080 Uiso 1 1 calc R U . . .
H27C H 0.775741 0.880909 0.631687 0.080 Uiso 1 1 calc R U . . .
C28 C 0.9749(2) 0.84041(18) 0.55750(13) 0.0402(9) Uani 1 1 d . . . . .
C29 C 1.0124(3) 0.8577(2) 0.60675(13) 0.0491(11) Uani 1 1 d . . . . .
C30 C 1.1016(3) 0.8536(2) 0.62476(16) 0.0577(13) Uani 1 1 d . . . . .
H30A H 1.125694 0.865754 0.657662 0.069 Uiso 1 1 calc R U . . .
C31 C 1.1557(3) 0.8331(2) 0.59736(17) 0.0575(13) Uani 1 1 d . . . . .
C32 C 1.1181(3) 0.8153(2) 0.54935(15) 0.0515(11) Uani 1 1 d . . . . .
H32A H 1.154081 0.800346 0.529522 0.062 Uiso 1 1 calc R U . . .
C33 C 1.0292(2) 0.81877(19) 0.52921(14) 0.0425(9) Uani 1 1 d . . . . .
C34 C 0.9588(3) 0.8773(3) 0.64042(15) 0.0700(15) Uani 1 1 d . . . . .
H34A H 0.929150 0.918808 0.629254 0.105 Uiso 1 1 calc R U . . .
H34B H 0.995682 0.883181 0.673284 0.105 Uiso 1 1 calc R U . . .
H34C H 0.916333 0.842675 0.640891 0.105 Uiso 1 1 calc R U . . .
C35 C 1.2522(3) 0.8292(3) 0.6181(2) 0.0860(19) Uani 1 1 d . . . . .
H35A H 1.278982 0.809566 0.593907 0.129 Uiso 1 1 calc R U . . .
H35B H 1.264664 0.801875 0.647505 0.129 Uiso 1 1 calc R U . . .
H35C H 1.275171 0.873755 0.626230 0.129 Uiso 1 1 calc R U . . .
C36 C 0.9989(3) 0.7962(2) 0.47688(14) 0.0512(11) Uani 1 1 d . . . . .
H36A H 1.047626 0.778101 0.466008 0.077 Uiso 1 1 calc R U . . .
H36B H 0.974682 0.833821 0.456289 0.077 Uiso 1 1 calc R U . . .
H36C H 0.954815 0.762033 0.474449 0.077 Uiso 1 1 calc R U . . .
C37 C 0.8883(2) 0.6770(2) 0.34812(13) 0.0461(10) Uani 1 1 d . . . . .
C38 C 0.9026(3) 0.7221(3) 0.31311(15) 0.0664(15) Uani 1 1 d . . . . .
C39 C 0.9869(3) 0.7410(3) 0.31293(17) 0.0702(15) Uani 1 1 d . . . . .
H39A H 0.995506 0.771766 0.289308 0.084 Uiso 1 1 calc R U . . .
C40 C 1.0574(2) 0.7158(2) 0.34623(16) 0.0526(11) Uani 1 1 d . . . . .
C41 C 1.0422(2) 0.6740(2) 0.38103(15) 0.0442(9) Uani 1 1 d . . . . .
H41A H 1.090180 0.657466 0.404812 0.053 Uiso 1 1 calc R U . . .
C42 C 0.9609(2) 0.65446(19) 0.38346(13) 0.0385(9) Uani 1 1 d . . . . .
C43 C 0.8333(6) 0.7625(13) 0.2770(4) 0.063(5) Uani 0.70(4) 1 d . . P A 1
H43A H 0.788627 0.776319 0.293037 0.094 Uiso 0.70(4) 1 calc R U P A 1
H43B H 0.807482 0.735119 0.248650 0.094 Uiso 0.70(4) 1 calc R U P A 1
H43C H 0.859772 0.801579 0.266462 0.094 Uiso 0.70(4) 1 calc R U P A 1
C43A C 0.8225(18) 0.7267(15) 0.2665(10) 0.047(6) Uani 0.30(4) 1 d . . P A 2
H43D H 0.776848 0.753176 0.274610 0.070 Uiso 0.30(4) 1 calc R U P A 2
H43E H 0.800839 0.682210 0.256901 0.070 Uiso 0.30(4) 1 calc R U P A 2
H43F H 0.840846 0.747564 0.239586 0.070 Uiso 0.30(4) 1 calc R U P A 2
C44 C 1.1475(3) 0.7355(3) 0.3439(2) 0.0718(15) Uani 1 1 d . . . . .
H44A H 1.178041 0.754503 0.375134 0.108 Uiso 1 1 calc R U . . .
H44B H 1.144057 0.768204 0.318024 0.108 Uiso 1 1 calc R U . . .
H44C H 1.178418 0.696378 0.336952 0.108 Uiso 1 1 calc R U . . .
C45 C 0.9522(2) 0.6106(2) 0.42470(14) 0.0474(10) Uani 1 1 d . . . . .
H45A H 0.921966 0.569959 0.411589 0.071 Uiso 1 1 calc R U . . .
H45B H 0.919502 0.633639 0.444639 0.071 Uiso 1 1 calc R U . . .
H45C H 1.009420 0.599462 0.444779 0.071 Uiso 1 1 calc R U . . .
C46 C 0.7828(7) 0.5501(6) 0.3498(3) 0.038(3) Uani 0.54(2) 1 d G . P B 1
C47 C 0.7970(6) 0.5203(7) 0.3083(3) 0.029(2) Uani 0.54(2) 1 d G . P B 1
C48 C 0.7923(5) 0.4520(7) 0.3034(3) 0.038(3) Uani 0.54(2) 1 d G . P B 1
H48A H 0.801956 0.431698 0.275048 0.046 Uiso 0.54(2) 1 calc R U P B 1
C49 C 0.7733(5) 0.4135(6) 0.3400(4) 0.033(3) Uani 0.54(2) 1 d G . P B 1
C50 C 0.7591(6) 0.4433(6) 0.3814(3) 0.036(2) Uani 0.54(2) 1 d G . P B 1
H50A H 0.746167 0.416960 0.406419 0.043 Uiso 0.54(2) 1 calc R U P B 1
C51 C 0.7639(8) 0.5116(6) 0.3864(3) 0.032(3) Uani 0.54(2) 1 d G . P B 1
C52 C 0.8152(8) 0.5582(9) 0.2666(4) 0.045(3) Uani 0.54(2) 1 d . . P B 1
H52A H 0.811952 0.528366 0.238953 0.068 Uiso 0.54(2) 1 calc R U P B 1
H52B H 0.872902 0.577478 0.276414 0.068 Uiso 0.54(2) 1 calc R U P B 1
H52C H 0.772677 0.593554 0.256986 0.068 Uiso 0.54(2) 1 calc R U P B 1
C53 C 0.7665(8) 0.3388(7) 0.3358(5) 0.052(3) Uani 0.54(2) 1 d . . P B 1
H53A H 0.797631 0.318680 0.366547 0.079 Uiso 0.54(2) 1 calc R U P B 1
H53B H 0.791682 0.323748 0.309500 0.079 Uiso 0.54(2) 1 calc R U P B 1
H53C H 0.705946 0.325702 0.328628 0.079 Uiso 0.54(2) 1 calc R U P B 1
C54 C 0.7391(15) 0.5458(10) 0.4302(5) 0.047(6) Uani 0.54(2) 1 d . . P B 1
H54A H 0.694855 0.579252 0.418043 0.056 Uiso 0.54(2) 1 calc R U P B 1
H54B H 0.789991 0.566932 0.450929 0.056 Uiso 0.54(2) 1 calc R U P B 1
H54C H 0.716745 0.512714 0.449097 0.070 Uiso 0.54(2) 1 calc R U P B 1
C46A C 0.7788(8) 0.5727(6) 0.3446(4) 0.020(2) Uani 0.46(2) 1 d G . P B 2
C47A C 0.7936(7) 0.5487(7) 0.3015(4) 0.036(3) Uani 0.46(2) 1 d G . P B 2
C48A C 0.7837(8) 0.4818(8) 0.2907(5) 0.049(4) Uani 0.46(2) 1 d G . P B 2
H48B H 0.793825 0.465411 0.261220 0.059 Uiso 0.46(2) 1 calc R U P B 2
C49A C 0.7590(7) 0.4389(7) 0.3230(6) 0.048(3) Uani 0.46(2) 1 d G . P B 2
C50A C 0.7442(7) 0.4628(6) 0.3661(6) 0.035(3) Uani 0.46(2) 1 d G . P B 2
H50B H 0.727352 0.433491 0.388184 0.042 Uiso 0.46(2) 1 calc R U P B 2
C51A C 0.7541(9) 0.5298(5) 0.3769(4) 0.028(3) Uani 0.46(2) 1 d G . P B 2
C52A C 0.8099(10) 0.5915(9) 0.2603(5) 0.044(3) Uani 0.46(2) 1 d . . P B 2
H52D H 0.867163 0.611321 0.270427 0.066 Uiso 0.46(2) 1 calc R U P B 2
H52E H 0.766441 0.626441 0.252557 0.066 Uiso 0.46(2) 1 calc R U P B 2
H52F H 0.806399 0.563987 0.231408 0.066 Uiso 0.46(2) 1 calc R U P B 2
C53A C 0.7453(10) 0.3644(8) 0.3115(9) 0.063(5) Uani 0.46(2) 1 d . . P B 2
H53D H 0.772615 0.338542 0.340376 0.094 Uiso 0.46(2) 1 calc R U P B 2
H53E H 0.771110 0.352751 0.284666 0.094 Uiso 0.46(2) 1 calc R U P B 2
H53F H 0.683645 0.354734 0.302068 0.094 Uiso 0.46(2) 1 calc R U P B 2
C54A C 0.7441(19) 0.5422(10) 0.4287(8) 0.049(7) Uani 0.46(2) 1 d . . P B 2
H54D H 0.701173 0.576850 0.427820 0.059 Uiso 0.46(2) 1 calc R U P B 2
H54E H 0.799411 0.556292 0.449584 0.059 Uiso 0.46(2) 1 calc R U P B 2
H54F H 0.725486 0.501437 0.441596 0.074 Uiso 0.46(2) 1 calc R U P B 2
C55 C 0.5137(2) 0.81891(19) 0.30045(12) 0.0353(8) Uani 1 1 d . . . . .
C56 C 0.4434(2) 0.82532(19) 0.32204(12) 0.0356(8) Uani 1 1 d . . . . .
C57 C 0.3720(2) 0.7847(2) 0.30674(13) 0.0427(10) Uani 1 1 d . . . . .
H57A H 0.325280 0.789396 0.321472 0.051 Uiso 1 1 calc R U . . .
C58 C 0.3669(2) 0.7375(2) 0.27060(13) 0.0473(10) Uani 1 1 d . . . . .
C59 C 0.4360(2) 0.7308(2) 0.25022(13) 0.0491(11) Uani 1 1 d . . . . .
H59A H 0.433620 0.698600 0.225592 0.059 Uiso 1 1 calc R U . . .
C60 C 0.5091(2) 0.7698(2) 0.26459(12) 0.0424(10) Uani 1 1 d . . . . .
C61 C 0.4424(2) 0.87597(19) 0.36092(14) 0.0417(9) Uani 1 1 d . . . . .
H61A H 0.397588 0.864599 0.377515 0.063 Uiso 1 1 calc R U . . .
H61B H 0.430565 0.919693 0.345947 0.063 Uiso 1 1 calc R U . . .
H61C H 0.498444 0.876500 0.384548 0.063 Uiso 1 1 calc R U . . .
C62 C 0.2877(3) 0.6946(3) 0.25427(17) 0.0713(15) Uani 1 1 d . . . . .
H62A H 0.236059 0.722029 0.250216 0.107 Uiso 1 1 calc R U . . .
H62B H 0.287676 0.660566 0.278818 0.107 Uiso 1 1 calc R U . . .
H62C H 0.287985 0.673567 0.223206 0.107 Uiso 1 1 calc R U . . .
C63 C 0.5813(2) 0.7571(3) 0.24001(14) 0.0561(12) Uani 1 1 d . . . . .
H63A H 0.612450 0.798332 0.238412 0.084 Uiso 1 1 calc R U . . .
H63B H 0.557322 0.740442 0.206998 0.084 Uiso 1 1 calc R U . . .
H63C H 0.620875 0.724263 0.258735 0.084 Uiso 1 1 calc R U . . .
C64 C 0.5716(2) 0.9522(2) 0.31743(14) 0.0443(10) Uani 1 1 d . . . . .
C65 C 0.5195(3) 0.9734(2) 0.27182(17) 0.0614(14) Uani 1 1 d . . . . .
C66 C 0.4860(3) 1.0367(3) 0.2671(2) 0.0798(19) Uani 1 1 d . . . . .
H66A H 0.448728 1.049011 0.236867 0.096 Uiso 1 1 calc R U . . .
C67 C 0.5034(3) 1.0820(3) 0.3033(2) 0.0744(17) Uani 1 1 d . . . . .
C68 C 0.5590(3) 1.0629(2) 0.34649(18) 0.0615(13) Uani 1 1 d . . . . .
H68A H 0.574219 1.094368 0.372031 0.074 Uiso 1 1 calc R U . . .
C69 C 0.5938(2) 0.9996(2) 0.35437(16) 0.0497(11) Uani 1 1 d . . . . .
C70 C 0.5001(3) 0.9292(3) 0.22763(16) 0.0804(18) Uani 1 1 d . . . . .
H70A H 0.550564 0.901875 0.227668 0.121 Uiso 1 1 calc R U . . .
H70B H 0.486073 0.956330 0.198119 0.121 Uiso 1 1 calc R U . . .
H70C H 0.451240 0.900585 0.228380 0.121 Uiso 1 1 calc R U . . .
C71 C 0.4654(4) 1.1513(3) 0.2977(3) 0.109(2) Uani 1 1 d . . . . .
H71A H 0.428959 1.157282 0.320416 0.163 Uiso 1 1 calc R U . . .
H71B H 0.430842 1.157425 0.264265 0.163 Uiso 1 1 calc R U . . .
H71C H 0.511980 1.183916 0.304697 0.163 Uiso 1 1 calc R U . . .
C72 C 0.6564(3) 0.9876(2) 0.40366(16) 0.0614(13) Uani 1 1 d . . . . .
H72A H 0.698493 0.954028 0.400243 0.092 Uiso 1 1 calc R U . . .
H72B H 0.624616 0.972206 0.426945 0.092 Uiso 1 1 calc R U . . .
H72C H 0.686286 1.028838 0.415467 0.092 Uiso 1 1 calc R U . . .
C73 C 0.4671(11) 0.8783(10) 0.5233(7) 0.100(6) Uani 0.563(12) 1 d . U P C 1
H73A H 0.458702 0.832976 0.510820 0.150 Uiso 0.563(12) 1 calc R U P C 1
H73B H 0.411622 0.901166 0.516349 0.150 Uiso 0.563(12) 1 calc R U P C 1
H73C H 0.491851 0.877281 0.558506 0.150 Uiso 0.563(12) 1 calc R U P C 1
C74 C 0.4785(6) 0.9707(4) 0.4846(4) 0.062(3) Uani 0.563(12) 1 d . U P C 1
H74A H 0.418091 0.966996 0.486754 0.075 Uiso 0.563(12) 1 calc R U P C 1
H74B H 0.478360 0.978318 0.450097 0.075 Uiso 0.563(12) 1 calc R U P C 1
C73A C 0.5016(11) 0.8819(12) 0.5451(7) 0.063(4) Uani 0.437(12) 1 d . U P C 2
H73D H 0.532779 0.840156 0.553163 0.094 Uiso 0.437(12) 1 calc R U P C 2
H73E H 0.439688 0.873686 0.538442 0.094 Uiso 0.437(12) 1 calc R U P C 2
H73F H 0.518869 0.912598 0.572452 0.094 Uiso 0.437(12) 1 calc R U P C 2
C74A C 0.5284(9) 0.9796(6) 0.5158(5) 0.074(4) Uani 0.437(12) 1 d . U P C 2
H74C H 0.517122 0.982798 0.548492 0.089 Uiso 0.437(12) 1 calc R U P C 2
H74D H 0.587712 0.995406 0.518402 0.089 Uiso 0.437(12) 1 calc R U P C 2
O6 O 0.9025(5) 0.6270(4) 0.5535(3) 0.0495(16) Uani 0.506(5) 1 d . U P B 1
C75 C 0.9386(8) 0.5620(10) 0.5549(7) 0.051(2) Uani 0.506(5) 1 d . U P B 1
H75A H 0.930759 0.543034 0.521906 0.061 Uiso 0.506(5) 1 calc R U P B 1
H75B H 0.914565 0.531498 0.575398 0.061 Uiso 0.506(5) 1 calc R U P B 1
C76 C 1.0402(5) 0.5802(5) 0.5799(3) 0.0586(18) Uani 0.506(5) 1 d . U P B 1
H76A H 1.065286 0.547631 0.605540 0.070 Uiso 0.506(5) 1 calc R U P B 1
H76B H 1.073907 0.579430 0.555040 0.070 Uiso 0.506(5) 1 calc R U P B 1
C77 C 1.0419(6) 0.6479(4) 0.6015(3) 0.055(2) Uani 0.506(5) 1 d . U P B 1
H77A H 1.069877 0.679900 0.583893 0.066 Uiso 0.506(5) 1 calc R U P B 1
H77B H 1.072979 0.647771 0.636286 0.066 Uiso 0.506(5) 1 calc R U P B 1
C78 C 0.9481(6) 0.6648(5) 0.5953(3) 0.0525(19) Uani 0.506(5) 1 d . U P B 1
H78A H 0.928914 0.652228 0.624695 0.063 Uiso 0.506(5) 1 calc R U P B 1
H78B H 0.938272 0.712703 0.589511 0.063 Uiso 0.506(5) 1 calc R U P B 1
O6A O 0.9291(5) 0.6288(5) 0.5392(3) 0.0521(17) Uani 0.494(5) 1 d . U P B 2
C75A C 0.9591(10) 0.5644(11) 0.5517(7) 0.059(3) Uani 0.494(5) 1 d . U P B 2
H75C H 1.005288 0.554253 0.535318 0.070 Uiso 0.494(5) 1 calc R U P B 2
H75D H 0.911526 0.532865 0.539516 0.070 Uiso 0.494(5) 1 calc R U P B 2
C76A C 0.9912(5) 0.5551(4) 0.6027(3) 0.0500(19) Uani 0.494(5) 1 d . U P B 2
H76C H 1.049631 0.535778 0.610434 0.060 Uiso 0.494(5) 1 calc R U P B 2
H76D H 0.952734 0.526421 0.616073 0.060 Uiso 0.494(5) 1 calc R U P B 2
C77A C 0.9923(5) 0.6263(4) 0.6221(3) 0.0454(17) Uani 0.494(5) 1 d . U P B 2
H77C H 0.944446 0.633706 0.637798 0.055 Uiso 0.494(5) 1 calc R U P B 2
H77D H 1.047408 0.636249 0.645717 0.055 Uiso 0.494(5) 1 calc R U P B 2
C78A C 0.9813(6) 0.6672(5) 0.5766(4) 0.0540(18) Uani 0.494(5) 1 d . U P B 2
H78C H 0.953162 0.709782 0.580097 0.065 Uiso 0.494(5) 1 calc R U P B 2
H78D H 1.037702 0.676193 0.569659 0.065 Uiso 0.494(5) 1 calc R U P B 2
C79 C 0.5373(3) 0.5620(3) 0.30616(18) 0.0789(17) Uani 1 1 d . . . . .
H79A H 0.598166 0.570484 0.306588 0.095 Uiso 1 1 calc R U . . .
H79B H 0.500766 0.575610 0.274153 0.095 Uiso 1 1 calc R U . . .
C80 C 0.5232(4) 0.4886(3) 0.3159(2) 0.099(2) Uani 1 1 d . . . . .
H80A H 0.487885 0.466974 0.286311 0.119 Uiso 1 1 calc R U . . .
H80B H 0.578914 0.465112 0.326027 0.119 Uiso 1 1 calc R U . . .
C81 C 0.4779(5) 0.4882(3) 0.3556(2) 0.102(2) Uani 1 1 d . . . . .
H81A H 0.428453 0.457397 0.348196 0.122 Uiso 1 1 calc R U . . .
H81B H 0.517202 0.475486 0.386994 0.122 Uiso 1 1 calc R U . . .
C82 C 0.4488(3) 0.5573(3) 0.35684(17) 0.0657(14) Uani 1 1 d . . . . .
H82A H 0.392939 0.563937 0.332952 0.079 Uiso 1 1 calc R U . . .
H82B H 0.441957 0.568595 0.389647 0.079 Uiso 1 1 calc R U . . .
C83 C 0.8512(3) 0.9559(3) 0.33468(18) 0.0752(16) Uani 1 1 d . . . . .
H83A H 0.850069 0.994246 0.356219 0.090 Uiso 1 1 calc R U . . .
H83B H 0.791208 0.942809 0.319301 0.090 Uiso 1 1 calc R U . . .
C84 C 0.8967(3) 0.9732(3) 0.2971(2) 0.0855(18) Uani 1 1 d . . . . .
H84A H 0.898962 1.021683 0.293118 0.103 Uiso 1 1 calc R U . . .
H84B H 0.868087 0.953145 0.265438 0.103 Uiso 1 1 calc R U . . .
C85 C 0.9852(4) 0.9454(3) 0.3160(2) 0.0865(18) Uani 1 1 d . . . . .
H85A H 1.028990 0.980628 0.319424 0.104 Uiso 1 1 calc R U . . .
H85B H 0.997174 0.911204 0.293549 0.104 Uiso 1 1 calc R U . . .
C86 C 0.9861(3) 0.9155(3) 0.36501(17) 0.0818(18) Uani 1 1 d . . . . .
H86A H 1.020858 0.874571 0.370542 0.098 Uiso 1 1 calc R U . . .
H86B H 1.009753 0.947076 0.391601 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O4 2.622(2) . ?
K1 O1 2.687(2) . ?
K1 O2 2.720(3) . ?
K1 O5 2.743(3) . ?
K1 P1 3.3318(11) . ?
K1 C19 3.335(3) . ?
K1 P2 3.3610(12) . ?
K1 C72 3.389(4) . ?
K2 O3 2.596(2) . ?
K2 O6 2.599(7) . ?
K2 O2 2.701(2) . ?
K2 O1 2.706(2) . ?
K2 O6A 2.720(8) . ?
K2 C1 3.222(3) . ?
K2 C54 3.322(19) . ?
K2 P2 3.3964(12) . ?
K2 C54A 3.40(2) . ?
K2 P1 3.4180(12) . ?
K2 C2 3.504(3) . ?
K2 C78 3.504(9) . ?
K3 O1 2.664(2) . ?
K3 O3 2.689(2) . ?
K3 O7 2.741(3) . ?
K3 O4 2.797(3) . ?
K3 C55 3.147(3) . ?
K3 C18 3.318(4) . ?
K3 P3 3.3929(12) . ?
K3 C60 3.399(3) . ?
K3 C56 3.457(4) . ?
K3 P4 3.5496(12) . ?
K4 O2 2.593(2) . ?
K4 O8 2.653(3) . ?
K4 O4 2.672(2) . ?
K4 O3 2.721(3) . ?
K4 C37 3.330(4) . ?
K4 P3 3.3530(16) . ?
K4 C36 3.386(4) . ?
K4 P4 3.4478(12) . ?
K4 C38 3.484(5) . ?
K4 C43 3.535(15) . ?
P1 O1 1.566(2) . ?
P1 C10 1.873(4) . ?
P1 C1 1.879(4) . ?
P2 O2 1.563(2) . ?
P2 C19 1.872(4) . ?
P2 C28 1.880(4) . ?
P3 O3 1.562(2) . ?
P3 C46A 1.655(11) . ?
P3 C37 1.876(4) . ?
P3 C46 2.112(13) . ?
P4 O4 1.574(2) . ?
P4 C64 1.869(4) . ?
P4 C55 1.875(3) . ?
O5 C73 1.39(2) . ?
O5 C74 1.412(9) . ?
O5 C74A 1.442(14) . ?
O5 C73A 1.50(2) . ?
O7 C82 1.423(5) . ?
O7 C79 1.437(6) . ?
O8 C86 1.434(5) . ?
O8 C83 1.446(6) . ?
C1 C6 1.409(5) . ?
C1 C2 1.415(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.509(5) . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C8 1.503(5) . ?
C5 C6 1.394(5) . ?
C5 H5A 0.9500 . ?
C6 C9 1.511(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.412(5) . ?
C10 C15 1.415(5) . ?
C11 C12 1.391(6) . ?
C11 C16 1.508(6) . ?
C12 C13 1.399(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(5) . ?
C13 C17 1.518(6) . ?
C14 C15 1.395(5) . ?
C14 H14A 0.9500 . ?
C15 C18 1.512(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.407(5) . ?
C19 C20 1.422(5) . ?
C20 C21 1.383(5) . ?
C20 C25 1.499(5) . ?
C21 C22 1.381(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(6) . ?
C22 C26 1.515(6) . ?
C23 C24 1.396(6) . ?
C23 H23A 0.9500 . ?
C24 C27 1.518(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.393(6) . ?
C28 C29 1.421(5) . ?
C29 C30 1.398(6) . ?
C29 C34 1.489(7) . ?
C30 C31 1.366(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(6) . ?
C31 C35 1.517(6) . ?
C32 C33 1.402(5) . ?
C32 H32A 0.9500 . ?
C33 C36 1.514(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.408(6) . ?
C37 C42 1.412(5) . ?
C38 C39 1.408(6) . ?
C38 C43 1.547(14) . ?
C38 C43A 1.60(3) . ?
C39 C40 1.379(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.367(6) . ?
C40 C44 1.518(6) . ?
C41 C42 1.383(5) . ?
C41 H41A 0.9500 . ?
C42 C45 1.503(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.500(11) . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 C53 1.520(11) . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C54 1.558(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C46A C47A 1.3900 . ?
C46A C51A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A C52A 1.528(13) . ?
C48A C49A 1.3900 . ?
C48A H48B 0.9500 . ?
C49A C50A 1.3900 . ?
C49A C53A 1.547(13) . ?
C50A C51A 1.3900 . ?
C50A H50B 0.9500 . ?
C51A C54A 1.54(2) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 C60 1.411(5) . ?
C55 C56 1.417(5) . ?
C56 C57 1.390(5) . ?
C56 C61 1.509(5) . ?
C57 C58 1.389(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.380(5) . ?
C58 C62 1.514(5) . ?
C59 C60 1.389(5) . ?
C59 H59A 0.9500 . ?
C60 C63 1.515(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.400(6) . ?
C64 C65 1.422(5) . ?
C65 C66 1.384(7) . ?
C65 C70 1.508(7) . ?
C66 C67 1.352(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.381(7) . ?
C67 C71 1.524(7) . ?
C68 C69 1.395(6) . ?
C68 H68A 0.9500 . ?
C69 C72 1.526(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C74 1.53(2) 3_676 ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A C74A 1.38(3) 3_676 ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
O6 C75 1.44(2) . ?
O6 C78 1.448(12) . ?
C75 C76 1.651(16) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.499(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.512(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O6A C75A 1.40(2) . ?
O6A C78A 1.412(12) . ?
C75A C76A 1.42(2) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A C77A 1.541(12) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A C78A 1.506(13) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C79 C80 1.539(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.486(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.478(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.476(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.498(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.514(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 K1 O1 92.52(7) . . ?
O4 K1 O2 87.07(7) . . ?
O1 K1 O2 89.38(7) . . ?
O4 K1 O5 118.30(9) . . ?
O1 K1 O5 102.52(9) . . ?
O2 K1 O5 150.92(9) . . ?
O4 K1 P1 119.45(6) . . ?
O1 K1 P1 27.60(5) . . ?
O2 K1 P1 96.32(6) . . ?
O5 K1 P1 83.74(7) . . ?
O4 K1 C19 117.66(8) . . ?
O1 K1 C19 125.82(8) . . ?
O2 K1 C19 52.19(8) . . ?
O5 K1 C19 100.55(10) . . ?
P1 K1 C19 111.02(6) . . ?
O4 K1 P2 113.12(6) . . ?
O1 K1 P2 95.88(6) . . ?
O2 K1 P2 27.27(5) . . ?
O5 K1 P2 123.94(8) . . ?
P1 K1 P2 89.91(3) . . ?
C19 K1 P2 32.47(7) . . ?
O4 K1 C72 57.55(10) . . ?
O1 K1 C72 148.34(9) . . ?
O2 K1 C72 98.29(10) . . ?
O5 K1 C72 85.46(11) . . ?
P1 K1 C72 164.83(9) . . ?
C19 K1 C72 81.43(10) . . ?
P2 K1 C72 104.98(8) . . ?
O4 K1 K3 47.72(6) . . ?
O1 K1 K3 44.81(5) . . ?
O2 K1 K3 88.43(5) . . ?
O5 K1 K3 118.74(8) . . ?
P1 K1 K3 71.88(2) . . ?
C19 K1 K3 140.49(7) . . ?
P2 K1 K3 111.59(3) . . ?
C72 K1 K3 104.42(8) . . ?
O4 K1 K4 44.36(5) . . ?
O1 K1 K4 90.16(5) . . ?
O2 K1 K4 42.73(5) . . ?
O5 K1 K4 159.72(7) . . ?
P1 K1 K4 113.20(3) . . ?
C19 K1 K4 84.16(7) . . ?
P2 K1 K4 69.34(2) . . ?
C72 K1 K4 75.69(9) . . ?
K3 K1 K4 60.62(2) . . ?
O4 K1 K2 90.85(6) . . ?
O1 K1 K2 44.75(5) . . ?
O2 K1 K2 44.65(5) . . ?
O5 K1 K2 139.34(7) . . ?
P1 K1 K2 56.36(2) . . ?
C19 K1 K2 88.24(7) . . ?
P2 K1 K2 55.77(2) . . ?
C72 K1 K2 135.20(9) . . ?
K3 K1 K2 59.76(2) . . ?
K4 K1 K2 59.90(2) . . ?
O3 K2 O6 121.5(2) . . ?
O3 K2 O2 87.91(8) . . ?
O6 K2 O2 109.26(19) . . ?
O3 K2 O1 89.59(7) . . ?
O6 K2 O1 143.23(17) . . ?
O2 K2 O1 89.36(7) . . ?
O3 K2 O6A 109.07(19) . . ?
O2 K2 O6A 104.1(2) . . ?
O1 K2 O6A 157.08(17) . . ?
O3 K2 C1 128.52(8) . . ?
O6 K2 C1 89.63(17) . . ?
O2 K2 C1 121.72(8) . . ?
O1 K2 C1 53.93(8) . . ?
O6A K2 C1 103.21(17) . . ?
O3 K2 C54 57.1(3) . . ?
O6 K2 C54 88.3(4) . . ?
O2 K2 C54 144.7(3) . . ?
O1 K2 C54 94.1(4) . . ?
C1 K2 C54 87.6(4) . . ?
O3 K2 P2 114.07(6) . . ?
O6 K2 P2 89.9(2) . . ?
O2 K2 P2 26.72(5) . . ?
O1 K2 P2 94.70(6) . . ?
O6A K2 P2 89.8(2) . . ?
C1 K2 P2 104.87(6) . . ?
C54 K2 P2 167.4(4) . . ?
O3 K2 C54A 56.7(4) . . ?
O2 K2 C54A 144.1(4) . . ?
O1 K2 C54A 95.7(5) . . ?
O6A K2 C54A 84.3(5) . . ?
C1 K2 C54A 88.9(4) . . ?
P2 K2 C54A 166.0(5) . . ?
O3 K2 P1 115.69(6) . . ?
O6 K2 P1 117.81(17) . . ?
O2 K2 P1 94.70(6) . . ?
O1 K2 P1 26.52(5) . . ?
O6A K2 P1 131.80(16) . . ?
C1 K2 P1 32.70(6) . . ?
C54 K2 P1 103.9(4) . . ?
P2 K2 P1 87.89(3) . . ?
C54A K2 P1 105.5(5) . . ?
O3 K2 C2 150.55(8) . . ?
O6 K2 C2 69.35(17) . . ?
O2 K2 C2 115.58(8) . . ?
O1 K2 C2 74.05(8) . . ?
O6A K2 C2 83.36(17) . . ?
C1 K2 C2 23.82(8) . . ?
C54 K2 C2 99.1(3) . . ?
P2 K2 C2 91.94(6) . . ?
C54A K2 C2 99.9(4) . . ?
P1 K2 C2 48.66(7) . . ?
O3 K2 C78 134.79(19) . . ?
O6 K2 C78 21.6(2) . . ?
O2 K2 C78 91.16(16) . . ?
O1 K2 C78 135.62(18) . . ?
C1 K2 C78 89.37(18) . . ?
C54 K2 C78 109.9(4) . . ?
P2 K2 C78 69.18(16) . . ?
P1 K2 C78 109.44(18) . . ?
C2 K2 C78 65.88(18) . . ?
O1 K3 O3 88.54(7) . . ?
O1 K3 O7 109.06(8) . . ?
O3 K3 O7 103.65(9) . . ?
O1 K3 O4 89.19(7) . . ?
O3 K3 O4 89.30(8) . . ?
O7 K3 O4 157.58(8) . . ?
O1 K3 C55 125.53(9) . . ?
O3 K3 C55 123.37(8) . . ?
O7 K3 C55 104.49(10) . . ?
O4 K3 C55 53.26(8) . . ?
O1 K3 C18 57.06(8) . . ?
O3 K3 C18 142.46(8) . . ?
O7 K3 C18 77.44(10) . . ?
O4 K3 C18 103.42(10) . . ?
C55 K3 C18 91.43(9) . . ?
O1 K3 P3 114.65(6) . . ?
O3 K3 P3 26.68(5) . . ?
O7 K3 P3 89.30(7) . . ?
O4 K3 P3 94.85(6) . . ?
C55 K3 P3 107.26(7) . . ?
C18 K3 P3 159.42(8) . . ?
O1 K3 C60 148.52(9) . . ?
O3 K3 C60 116.38(8) . . ?
O7 K3 C60 84.63(10) . . ?
O4 K3 C60 73.17(9) . . ?
C55 K3 C60 24.51(10) . . ?
C18 K3 C60 101.14(9) . . ?
P3 K3 C60 93.10(7) . . ?
O1 K3 C56 107.26(8) . . ?
O3 K3 C56 145.66(8) . . ?
O7 K3 C56 99.67(9) . . ?
O4 K3 C56 61.44(7) . . ?
C55 K3 C56 24.19(8) . . ?
C18 K3 C56 67.30(9) . . ?
P3 K3 C56 131.34(6) . . ?
C60 K3 C56 41.42(9) . . ?
O1 K3 P4 113.36(6) . . ?
O3 K3 P4 97.15(6) . . ?
O7 K3 P4 132.84(7) . . ?
O4 K3 P4 25.34(5) . . ?
C55 K3 P4 31.80(6) . . ?
C18 K3 P4 109.45(8) . . ?
P3 K3 P4 91.12(3) . . ?
C60 K3 P4 48.25(7) . . ?
C56 K3 P4 48.74(6) . . ?
O1 K3 K1 45.31(5) . . ?
O3 K3 K1 89.39(6) . . ?
O7 K3 K1 151.66(7) . . ?
O4 K3 K1 43.90(5) . . ?
C55 K3 K1 88.24(7) . . ?
C18 K3 K1 77.02(8) . . ?
P3 K3 K1 111.32(3) . . ?
C60 K3 K1 112.25(8) . . ?
C56 K3 K1 81.54(7) . . ?
P4 K3 K1 68.32(2) . . ?
O1 K3 K2 45.45(5) . . ?
O3 K3 K2 43.10(5) . . ?
O7 K3 K2 112.82(7) . . ?
O4 K3 K2 89.18(5) . . ?
C55 K3 K2 142.35(7) . . ?
C18 K3 K2 101.11(7) . . ?
P3 K3 K2 69.38(2) . . ?
C60 K3 K2 154.25(7) . . ?
C56 K3 K2 142.50(7) . . ?
P4 K3 K2 111.30(3) . . ?
K1 K3 K2 60.96(2) . . ?
O2 K4 O8 112.23(9) . . ?
O2 K4 O4 88.66(8) . . ?
O8 K4 O4 109.43(9) . . ?
O2 K4 O3 87.57(7) . . ?
O8 K4 O3 150.99(10) . . ?
O4 K4 O3 91.30(7) . . ?
O2 K4 C37 119.68(9) . . ?
O8 K4 C37 98.76(11) . . ?
O4 K4 C37 128.37(9) . . ?
O3 K4 C37 52.27(9) . . ?
O2 K4 P3 114.04(6) . . ?
O8 K4 P3 125.88(9) . . ?
O4 K4 P3 98.21(6) . . ?
O3 K4 P3 27.34(5) . . ?
C37 K4 P3 32.60(7) . . ?
O2 K4 C36 57.43(9) . . ?
O8 K4 C36 79.23(10) . . ?
O4 K4 C36 144.90(9) . . ?
O3 K4 C36 95.59(9) . . ?
C37 K4 C36 81.20(10) . . ?
P3 K4 C36 103.60(8) . . ?
O2 K4 P4 113.73(6) . . ?
O8 K4 P4 92.30(7) . . ?
O4 K4 P4 26.07(5) . . ?
O3 K4 P4 98.95(6) . . ?
C37 K4 P4 115.24(7) . . ?
P3 K4 P4 93.60(3) . . ?
C36 K4 P4 162.70(8) . . ?
O2 K4 C38 138.82(9) . . ?
O8 K4 C38 77.60(12) . . ?
O4 K4 C38 127.14(9) . . ?
O3 K4 C38 73.66(10) . . ?
C37 K4 C38 23.72(10) . . ?
P3 K4 C38 49.04(9) . . ?
C36 K4 C38 87.70(10) . . ?
P4 K4 C38 105.33(7) . . ?
O2 K4 C43 164.2(3) . . ?
O8 K4 C43 71.6(4) . . ?
O4 K4 C43 104.76(16) . . ?
O3 K4 C43 83.9(4) . . ?
C37 K4 C43 45.1(4) . . ?
P3 K4 C43 56.5(4) . . ?
C36 K4 C43 110.18(17) . . ?
P4 K4 C43 80.81(19) . . ?
C38 K4 C43 25.4(3) . . ?
O2 K4 K1 45.37(6) . . ?
O8 K4 K1 120.91(9) . . ?
O4 K4 K1 43.31(5) . . ?
O3 K4 K1 88.10(5) . . ?
C37 K4 K1 140.25(7) . . ?
P3 K4 K1 111.27(3) . . ?
C36 K4 K1 102.47(8) . . ?
P4 K4 K1 68.85(2) . . ?
C38 K4 K1 160.01(9) . . ?
C43 K4 K1 146.96(15) . . ?
O2 K4 K2 44.87(5) . . ?
O8 K4 K2 150.63(7) . . ?
O4 K4 K2 90.47(5) . . ?
O3 K4 K2 42.71(5) . . ?
C37 K4 K2 84.21(7) . . ?
P3 K4 K2 69.42(3) . . ?
C36 K4 K2 72.34(8) . . ?
P4 K4 K2 112.98(3) . . ?
C38 K4 K2 107.91(8) . . ?
C43 K4 K2 125.2(4) . . ?
K1 K4 K2 60.37(2) . . ?
O1 P1 C10 109.46(14) . . ?
O1 P1 C1 104.32(14) . . ?
C10 P1 C1 100.23(15) . . ?
O1 P1 K1 52.62(9) . . ?
C10 P1 K1 121.87(12) . . ?
C1 P1 K1 136.02(11) . . ?
O1 P1 K2 50.49(9) . . ?
C10 P1 K2 148.02(11) . . ?
C1 P1 K2 67.91(10) . . ?
K1 P1 K2 69.40(2) . . ?
O2 P2 C19 104.34(14) . . ?
O2 P2 C28 110.25(16) . . ?
C19 P2 C28 101.39(16) . . ?
O2 P2 K1 52.86(10) . . ?
C19 P2 K1 73.00(11) . . ?
C28 P2 K1 157.69(11) . . ?
O2 P2 K2 51.00(9) . . ?
C19 P2 K2 142.33(11) . . ?
C28 P2 K2 113.41(13) . . ?
K1 P2 K2 69.33(3) . . ?
O3 P3 C46A 112.5(4) . . ?
O3 P3 C37 104.26(16) . . ?
C46A P3 C37 101.3(4) . . ?
O3 P3 C46 108.3(2) . . ?
C37 P3 C46 101.2(3) . . ?
O3 P3 K4 53.15(10) . . ?
C46A P3 K4 160.3(4) . . ?
C37 P3 K4 73.02(14) . . ?
C46 P3 K4 155.9(2) . . ?
O3 P3 K3 50.65(9) . . ?
C46A P3 K3 113.9(4) . . ?
C37 P3 K3 142.29(15) . . ?
C46 P3 K3 112.8(3) . . ?
K4 P3 K3 69.29(3) . . ?
O4 P4 C64 109.96(16) . . ?
O4 P4 C55 101.78(13) . . ?
C64 P4 C55 99.41(16) . . ?
O4 P4 K4 48.28(9) . . ?
C64 P4 K4 129.47(12) . . ?
C55 P4 K4 127.06(11) . . ?
O4 P4 K3 49.54(9) . . ?
C64 P4 K3 141.09(12) . . ?
C55 P4 K3 62.18(10) . . ?
K4 P4 K3 66.45(2) . . ?
P1 O1 K3 163.56(13) . . ?
P1 O1 K1 99.78(11) . . ?
K3 O1 K1 89.88(7) . . ?
P1 O1 K2 103.00(11) . . ?
K3 O1 K2 90.02(7) . . ?
K1 O1 K2 90.91(7) . . ?
P2 O2 K4 160.94(14) . . ?
P2 O2 K2 102.28(11) . . ?
K4 O2 K2 92.52(8) . . ?
P2 O2 K1 99.87(12) . . ?
K4 O2 K1 91.90(7) . . ?
K2 O2 K1 90.31(7) . . ?
P3 O3 K2 161.33(15) . . ?
P3 O3 K3 102.67(11) . . ?
K2 O3 K3 91.86(7) . . ?
P3 O3 K4 99.51(12) . . ?
K2 O3 K4 92.00(8) . . ?
K3 O3 K4 90.29(8) . . ?
P4 O4 K1 157.45(15) . . ?
P4 O4 K4 105.65(12) . . ?
K1 O4 K4 92.33(7) . . ?
P4 O4 K3 105.12(12) . . ?
K1 O4 K3 88.37(7) . . ?
K4 O4 K3 89.00(8) . . ?
C73 O5 C74 103.6(9) . . ?
C74A O5 C73A 98.5(11) . . ?
C73 O5 K1 123.1(8) . . ?
C74 O5 K1 130.1(5) . . ?
C74A O5 K1 121.7(6) . . ?
C73A O5 K1 115.0(8) . . ?
C82 O7 C79 104.4(4) . . ?
C82 O7 K3 136.4(3) . . ?
C79 O7 K3 119.2(3) . . ?
C86 O8 C83 104.5(4) . . ?
C86 O8 K4 137.1(3) . . ?
C83 O8 K4 118.5(2) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 P1 122.7(2) . . ?
C2 C1 P1 119.3(3) . . ?
C6 C1 K2 97.03(19) . . ?
C2 C1 K2 89.31(19) . . ?
P1 C1 K2 79.39(10) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 117.5(3) . . ?
C1 C2 C7 122.8(3) . . ?
C3 C2 K2 109.3(2) . . ?
C1 C2 K2 66.87(17) . . ?
C7 C2 K2 94.2(2) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C8 121.9(3) . . ?
C5 C4 C8 120.6(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C9 117.4(3) . . ?
C1 C6 C9 122.0(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.2(3) . . ?
C11 C10 P1 117.2(3) . . ?
C15 C10 P1 125.0(2) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C16 117.8(3) . . ?
C10 C11 C16 121.6(3) . . ?
C11 C12 C13 122.5(4) . . ?
C11 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C14 C13 C12 116.2(4) . . ?
C14 C13 C17 121.2(4) . . ?
C12 C13 C17 122.6(4) . . ?
C13 C14 C15 123.6(4) . . ?
C13 C14 H14A 118.2 . . ?
C15 C14 H14A 118.2 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 C18 116.0(3) . . ?
C10 C15 C18 124.2(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 K3 135.7(2) . . ?
C15 C18 H18A 109.5 . . ?
K3 C18 H18A 62.8 . . ?
C15 C18 H18B 109.5 . . ?
K3 C18 H18B 114.1 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
K3 C18 H18C 48.1 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.0(3) . . ?
C24 C19 P2 119.1(3) . . ?
C20 C19 P2 122.9(3) . . ?
C24 C19 K1 87.0(2) . . ?
C20 C19 K1 106.4(2) . . ?
P2 C19 K1 74.53(11) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 C25 118.1(3) . . ?
C19 C20 C25 121.9(3) . . ?
C22 C21 C20 122.3(4) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 117.6(4) . . ?
C21 C22 C26 120.9(4) . . ?
C23 C22 C26 121.5(5) . . ?
C22 C23 C24 122.5(4) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 C27 117.1(4) . . ?
C19 C24 C27 123.4(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.0(4) . . ?
C33 C28 P2 125.9(3) . . ?
C29 C28 P2 115.1(3) . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 C34 118.9(4) . . ?
C28 C29 C34 121.6(4) . . ?
C31 C30 C29 123.2(4) . . ?
C31 C30 H30A 118.4 . . ?
C29 C30 H30A 118.4 . . ?
C30 C31 C32 116.9(4) . . ?
C30 C31 C35 121.9(4) . . ?
C32 C31 C35 121.3(5) . . ?
C31 C32 C33 122.4(4) . . ?
C31 C32 H32A 118.8 . . ?
C33 C32 H32A 118.8 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 C36 124.4(3) . . ?
C32 C33 C36 115.6(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 K4 133.1(3) . . ?
C33 C36 H36A 109.5 . . ?
K4 C36 H36A 117.3 . . ?
C33 C36 H36B 109.5 . . ?
K4 C36 H36B 51.1 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
K4 C36 H36C 59.2 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.4(4) . . ?
C38 C37 P3 119.0(3) . . ?
C42 C37 P3 123.5(3) . . ?
C38 C37 K4 84.3(3) . . ?
C42 C37 K4 108.3(2) . . ?
P3 C37 K4 74.38(13) . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 C43 126.4(6) . . ?
C39 C38 C43 112.9(6) . . ?
C37 C38 C43A 112.4(10) . . ?
C39 C38 C43A 123.9(9) . . ?
C37 C38 K4 72.0(3) . . ?
C39 C38 K4 116.1(4) . . ?
C43 C38 K4 79.1(7) . . ?
C43A C38 K4 96.8(9) . . ?
C40 C39 C38 121.6(4) . . ?
C40 C39 H39A 119.2 . . ?
C38 C39 H39A 119.2 . . ?
C41 C40 C39 117.5(4) . . ?
C41 C40 C44 122.4(4) . . ?
C39 C40 C44 120.1(4) . . ?
C40 C41 C42 123.5(4) . . ?
C40 C41 H41A 118.3 . . ?
C42 C41 H41A 118.3 . . ?
C41 C42 C37 119.8(4) . . ?
C41 C42 C45 118.6(3) . . ?
C37 C42 C45 121.6(3) . . ?
C38 C43 K4 75.5(5) . . ?
C38 C43 H43A 109.5 . . ?
K4 C43 H43A 39.6 . . ?
C38 C43 H43B 109.5 . . ?
K4 C43 H43B 142.1 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
K4 C43 H43C 103.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C43A H43D 109.5 . . ?
C38 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C38 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 P3 115.7(4) . . ?
C51 C46 P3 123.8(4) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C52 123.5(6) . . ?
C48 C47 C52 116.5(6) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C53 118.3(6) . . ?
C48 C49 C53 121.7(6) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C54 120.3(10) . . ?
C46 C51 C54 119.5(9) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 K2 138.1(12) . . ?
C51 C54 H54A 109.5 . . ?
K2 C54 H54A 67.6 . . ?
C51 C54 H54B 109.5 . . ?
K2 C54 H54B 44.4 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
K2 C54 H54C 110.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47A C46A C51A 120.0 . . ?
C47A C46A P3 114.5(5) . . ?
C51A C46A P3 124.4(5) . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A C52A 125.1(6) . . ?
C48A C47A C52A 114.5(7) . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48B 120.0 . . ?
C49A C48A H48B 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A C53A 118.7(8) . . ?
C48A C49A C53A 121.3(8) . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50B 120.0 . . ?
C49A C50A H50B 120.0 . . ?
C50A C51A C46A 120.0 . . ?
C50A C51A C54A 109.7(9) . . ?
C46A C51A C54A 129.9(10) . . ?
C47A C52A H52D 109.5 . . ?
C47A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C47A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C49A C53A H53D 109.5 . . ?
C49A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C49A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51A C54A K2 126.8(11) . . ?
C51A C54A H54D 109.5 . . ?
K2 C54A H54D 54.6 . . ?
C51A C54A H54E 109.5 . . ?
K2 C54A H54E 54.9 . . ?
H54D C54A H54E 109.5 . . ?
C51A C54A H54F 109.5 . . ?
K2 C54A H54F 123.8 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C60 C55 C56 118.1(3) . . ?
C60 C55 P4 119.2(3) . . ?
C56 C55 P4 122.4(3) . . ?
C60 C55 K3 87.8(2) . . ?
C56 C55 K3 90.3(2) . . ?
P4 C55 K3 86.02(11) . . ?
C57 C56 C55 119.6(4) . . ?
C57 C56 C61 118.2(3) . . ?
C55 C56 C61 122.1(3) . . ?
C57 C56 K3 101.1(2) . . ?
C55 C56 K3 65.53(18) . . ?
C61 C56 K3 104.3(2) . . ?
C58 C57 C56 122.1(4) . . ?
C58 C57 H57A 118.9 . . ?
C56 C57 H57A 118.9 . . ?
C59 C58 C57 118.0(4) . . ?
C59 C58 C62 121.2(4) . . ?
C57 C58 C62 120.8(4) . . ?
C58 C59 C60 122.1(4) . . ?
C58 C59 H59A 119.0 . . ?
C60 C59 H59A 119.0 . . ?
C59 C60 C55 120.1(3) . . ?
C59 C60 C63 117.1(4) . . ?
C55 C60 C63 122.9(3) . . ?
C59 C60 K3 101.9(2) . . ?
C55 C60 K3 67.70(18) . . ?
C63 C60 K3 101.2(2) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 117.2(4) . . ?
C69 C64 P4 123.8(3) . . ?
C65 C64 P4 118.6(4) . . ?
C66 C65 C64 119.6(5) . . ?
C66 C65 C70 118.3(4) . . ?
C64 C65 C70 122.0(4) . . ?
C67 C66 C65 123.5(5) . . ?
C67 C66 H66A 118.2 . . ?
C65 C66 H66A 118.2 . . ?
C66 C67 C68 116.8(5) . . ?
C66 C67 C71 122.9(5) . . ?
C68 C67 C71 120.3(6) . . ?
C67 C68 C69 123.0(5) . . ?
C67 C68 H68A 118.5 . . ?
C69 C68 H68A 118.5 . . ?
C68 C69 C64 119.5(4) . . ?
C68 C69 C72 116.1(4) . . ?
C64 C69 C72 124.4(4) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 K1 123.3(3) . . ?
C69 C72 H72A 109.5 . . ?
K1 C72 H72A 66.0 . . ?
C69 C72 H72B 109.5 . . ?
K1 C72 H72B 43.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
K1 C72 H72C 125.7 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O5 C73 H73A 109.5 . . ?
O5 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O5 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O5 C74 C74 110.8(9) . 3_676 ?
O5 C74 H74A 109.5 . . ?
C74 C74 H74A 109.5 3_676 . ?
O5 C74 H74B 109.5 . . ?
C74 C74 H74B 109.5 3_676 . ?
H74A C74 H74B 108.1 . . ?
O5 C73A H73D 109.5 . . ?
O5 C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
O5 C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C74A C74A O5 113.4(15) 3_676 . ?
C74A C74A H74C 108.9 3_676 . ?
O5 C74A H74C 108.9 . . ?
C74A C74A H74D 108.9 3_676 . ?
O5 C74A H74D 108.9 . . ?
H74C C74A H74D 107.7 . . ?
C75 O6 C78 110.0(9) . . ?
C75 O6 K2 132.9(8) . . ?
C78 O6 K2 117.0(6) . . ?
O6 C75 C76 99.0(11) . . ?
O6 C75 H75A 112.0 . . ?
C76 C75 H75A 112.0 . . ?
O6 C75 H75B 112.0 . . ?
C76 C75 H75B 112.0 . . ?
H75A C75 H75B 109.6 . . ?
C77 C76 C75 107.2(10) . . ?
C77 C76 H76A 110.3 . . ?
C75 C76 H76A 110.3 . . ?
C77 C76 H76B 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.5 . . ?
C76 C77 C78 104.0(7) . . ?
C76 C77 H77A 111.0 . . ?
C78 C77 H77A 111.0 . . ?
C76 C77 H77B 111.0 . . ?
C78 C77 H77B 111.0 . . ?
H77A C77 H77B 109.0 . . ?
O6 C78 C77 105.2(8) . . ?
O6 C78 K2 41.4(4) . . ?
C77 C78 K2 131.8(7) . . ?
O6 C78 H78A 110.7 . . ?
C77 C78 H78A 110.7 . . ?
K2 C78 H78A 113.8 . . ?
O6 C78 H78B 110.7 . . ?
C77 C78 H78B 110.7 . . ?
K2 C78 H78B 71.2 . . ?
H78A C78 H78B 108.8 . . ?
C75A O6A C78A 102.6(9) . . ?
C75A O6A K2 137.1(8) . . ?
C78A O6A K2 115.1(6) . . ?
O6A C75A C76A 113.3(16) . . ?
O6A C75A H75C 108.9 . . ?
C76A C75A H75C 108.9 . . ?
O6A C75A H75D 108.9 . . ?
C76A C75A H75D 108.9 . . ?
H75C C75A H75D 107.7 . . ?
C75A C76A C77A 102.1(11) . . ?
C75A C76A H76C 111.4 . . ?
C77A C76A H76C 111.4 . . ?
C75A C76A H76D 111.4 . . ?
C77A C76A H76D 111.4 . . ?
H76C C76A H76D 109.2 . . ?
C78A C77A C76A 102.7(7) . . ?
C78A C77A H77C 111.2 . . ?
C76A C77A H77C 111.2 . . ?
C78A C77A H77D 111.2 . . ?
C76A C77A H77D 111.2 . . ?
H77C C77A H77D 109.1 . . ?
O6A C78A C77A 105.2(7) . . ?
O6A C78A H78C 110.7 . . ?
C77A C78A H78C 110.7 . . ?
O6A C78A H78D 110.7 . . ?
C77A C78A H78D 110.7 . . ?
H78C C78A H78D 108.8 . . ?
O7 C79 C80 105.3(4) . . ?
O7 C79 H79A 110.7 . . ?
C80 C79 H79A 110.7 . . ?
O7 C79 H79B 110.7 . . ?
C80 C79 H79B 110.7 . . ?
H79A C79 H79B 108.8 . . ?
C81 C80 C79 105.1(5) . . ?
C81 C80 H80A 110.7 . . ?
C79 C80 H80A 110.7 . . ?
C81 C80 H80B 110.7 . . ?
C79 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
C82 C81 C80 103.4(5) . . ?
C82 C81 H81A 111.1 . . ?
C80 C81 H81A 111.1 . . ?
C82 C81 H81B 111.1 . . ?
C80 C81 H81B 111.1 . . ?
H81A C81 H81B 109.1 . . ?
O7 C82 C81 106.1(5) . . ?
O7 C82 H82A 110.5 . . ?
C81 C82 H82A 110.5 . . ?
O7 C82 H82B 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
O8 C83 C84 106.9(4) . . ?
O8 C83 H83A 110.3 . . ?
C84 C83 H83A 110.3 . . ?
O8 C83 H83B 110.3 . . ?
C84 C83 H83B 110.3 . . ?
H83A C83 H83B 108.6 . . ?
C83 C84 C85 104.5(4) . . ?
C83 C84 H84A 110.9 . . ?
C85 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
C85 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
C84 C85 C86 105.7(4) . . ?
C84 C85 H85A 110.6 . . ?
C86 C85 H85A 110.6 . . ?
C84 C85 H85B 110.6 . . ?
C86 C85 H85B 110.6 . . ?
H85A C85 H85B 108.7 . . ?
O8 C86 C85 104.2(4) . . ?
O8 C86 H86A 110.9 . . ?
C85 C86 H86A 110.9 . . ?
O8 C86 H86B 110.9 . . ?
C85 C86 H86B 110.9 . . ?
H86A C86 H86B 108.9 . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.065




####################################################################### 
# 
# 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_fo7522
_database_code_depnum_ccdc_archive 'CCDC 2330426'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H104 K4 O8 P4, 2(C4 H10 O)'
_chemical_formula_sum            'C112 H124 K4 O10 P4'
_chemical_formula_weight         1910.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.4273(3)
_cell_length_b                   14.1933(2)
_cell_length_c                   28.3869(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.6740(10)
_cell_angle_gamma                90
_cell_volume                     10196.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29777
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.469
_cell_measurement_theta_min      1.948
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9389
_reflns_number_total             11633
_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       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11633
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+17.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C53 = O5-C55
 1.43 with sigma of 0.02
 C53-C54 = C55-C56
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim O4A \\sim C49A \\sim C49 \\sim C50A \\sim C50 \\sim C51 \\sim C51A
\\sim C52A \\sim C52: within 2A with sigma of 0.009 and sigma for terminal
atoms of 0.018 within 2A
4. Same fragment restrains
{O3, C45, C46, C47, C48} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4A, C49A, C50A, C51A, C52A}
{O3, C45, C46, C47, C48} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4, C49, C50, C51, C52}
5. Others
 Sof(O4A)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(O4)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C49A(H49C,H49D),
 C50A(H50C,H50D), C51A(H51C,H51D), C52A(H52C,H52D), C53(H53A,H53B), C55(H55A,
 H55B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C44(H44A,H44B,
 H44C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
;
_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
K1 K 0.57689(2) 0.58485(4) 0.26165(2) 0.03914(13) Uani 1 1 d . . . . .
K2 K 0.51295(2) 0.38712(4) 0.32419(2) 0.03951(13) Uani 1 1 d . . . . .
P1 P 0.53011(2) 0.66910(4) 0.34632(2) 0.03387(13) Uani 1 1 d . . . . .
P2 P 0.36939(2) 0.37754(4) 0.20983(2) 0.03467(14) Uani 1 1 d . . . . .
O1 O 0.52051(6) 0.57075(11) 0.31929(5) 0.0365(3) Uani 1 1 d . . . . .
O2 O 0.43054(6) 0.37573(11) 0.23861(6) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.66000(8) 0.67378(16) 0.33967(9) 0.0672(6) Uani 1 1 d D . . . .
C45 C 0.70754(12) 0.6466(2) 0.37945(13) 0.0700(9) Uani 1 1 d D . . . .
H45A H 0.737541 0.652705 0.368451 0.084 Uiso 1 1 calc R U . . .
H45B H 0.705372 0.580188 0.389188 0.084 Uiso 1 1 calc R U . . .
C46 C 0.71499(17) 0.7101(3) 0.42327(15) 0.0939(13) Uani 1 1 d D . . . .
H46A H 0.752503 0.728844 0.440457 0.113 Uiso 1 1 calc R U . . .
H46B H 0.703430 0.679204 0.448477 0.113 Uiso 1 1 calc R U . . .
C47 C 0.68121(18) 0.7934(3) 0.3999(2) 0.1047(15) Uani 1 1 d D . . . .
H47A H 0.702515 0.851864 0.407493 0.126 Uiso 1 1 calc R U . . .
H47B H 0.652694 0.800036 0.412883 0.126 Uiso 1 1 calc R U . . .
C48 C 0.65880(15) 0.7740(3) 0.34396(18) 0.0912(13) Uani 1 1 d D . . . .
H48A H 0.622127 0.797793 0.327984 0.109 Uiso 1 1 calc R U . . .
H48B H 0.680418 0.804260 0.327203 0.109 Uiso 1 1 calc R U . . .
O4 O 0.5227(4) 0.2968(5) 0.4121(3) 0.0930(16) Uani 0.593(6) 1 d D U P A 1
C49 C 0.5633(4) 0.2324(6) 0.4364(3) 0.1100(19) Uani 0.593(6) 1 d D U P A 1
H49A H 0.593576 0.248220 0.426976 0.132 Uiso 0.593(6) 1 calc R U P A 1
H49B H 0.550829 0.168921 0.422524 0.132 Uiso 0.593(6) 1 calc R U P A 1
C50 C 0.5821(5) 0.2276(8) 0.4908(3) 0.135(3) Uani 0.593(6) 1 d D U P A 1
H50A H 0.618393 0.253162 0.507053 0.162 Uiso 0.593(6) 1 calc R U P A 1
H50B H 0.581484 0.162221 0.502640 0.162 Uiso 0.593(6) 1 calc R U P A 1
C51 C 0.5442(5) 0.2865(8) 0.5008(4) 0.126(3) Uani 0.593(6) 1 d D U P A 1
H51A H 0.518673 0.246846 0.508781 0.152 Uiso 0.593(6) 1 calc R U P A 1
H51B H 0.562494 0.327959 0.530398 0.152 Uiso 0.593(6) 1 calc R U P A 1
C52 C 0.5169(6) 0.3424(8) 0.4562(4) 0.124(2) Uani 0.593(6) 1 d D U P A 1
H52A H 0.531977 0.406692 0.460888 0.149 Uiso 0.593(6) 1 calc R U P A 1
H52B H 0.478990 0.347329 0.450475 0.149 Uiso 0.593(6) 1 calc R U P A 1
O4A O 0.5147(7) 0.3185(8) 0.4169(5) 0.111(3) Uani 0.407(6) 1 d D U P A 2
C49A C 0.5096(7) 0.2242(8) 0.4206(4) 0.126(3) Uani 0.407(6) 1 d D U P A 2
H49C H 0.521996 0.192094 0.396353 0.151 Uiso 0.407(6) 1 calc R U P A 2
H49D H 0.471740 0.208656 0.410845 0.151 Uiso 0.407(6) 1 calc R U P A 2
C50A C 0.5392(7) 0.1895(8) 0.4716(4) 0.132(3) Uani 0.407(6) 1 d D U P A 2
H50C H 0.565732 0.142211 0.471640 0.158 Uiso 0.407(6) 1 calc R U P A 2
H50D H 0.515497 0.160968 0.486603 0.158 Uiso 0.407(6) 1 calc R U P A 2
C51A C 0.5659(7) 0.2784(10) 0.5009(5) 0.120(3) Uani 0.407(6) 1 d D U P A 2
H51C H 0.565746 0.278593 0.535677 0.144 Uiso 0.407(6) 1 calc R U P A 2
H51D H 0.602860 0.283107 0.503433 0.144 Uiso 0.407(6) 1 calc R U P A 2
C52A C 0.5341(8) 0.3552(10) 0.4706(5) 0.115(3) Uani 0.407(6) 1 d D U P A 2
H52C H 0.555727 0.412734 0.474264 0.138 Uiso 0.407(6) 1 calc R U P A 2
H52D H 0.504279 0.369753 0.480773 0.138 Uiso 0.407(6) 1 calc R U P A 2
O5 O 0.6124(2) 0.9663(4) 0.55343(19) 0.190(2) Uani 1 1 d D . . . .
C1 C 0.46222(9) 0.69717(16) 0.34362(8) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.43633(9) 0.77974(16) 0.31519(9) 0.0380(5) Uani 1 1 d . . . . .
C3 C 0.46130(10) 0.84342(17) 0.29333(10) 0.0453(6) Uani 1 1 d . . . . .
H3 H 0.496913 0.832421 0.297541 0.054 Uiso 1 1 calc R U . . .
C4 C 0.43534(12) 0.9207(2) 0.26621(12) 0.0582(7) Uani 1 1 d . . . . .
H4 H 0.453013 0.961771 0.251596 0.070 Uiso 1 1 calc R U . . .
C5 C 0.38324(12) 0.9396(2) 0.25983(12) 0.0629(8) Uani 1 1 d . . . . .
H5 H 0.365843 0.993869 0.241436 0.076 Uiso 1 1 calc R U . . .
C6 C 0.35744(11) 0.8805(2) 0.27986(12) 0.0587(7) Uani 1 1 d . . . . .
H6 H 0.321947 0.893818 0.275259 0.070 Uiso 1 1 calc R U . . .
C7 C 0.38259(10) 0.79904(18) 0.30759(10) 0.0462(6) Uani 1 1 d . . . . .
C8 C 0.35604(10) 0.7357(2) 0.32753(12) 0.0577(7) Uani 1 1 d . . . . .
H8 H 0.320441 0.747922 0.322957 0.069 Uiso 1 1 calc R U . . .
C9 C 0.38037(11) 0.6578(2) 0.35305(12) 0.0545(7) Uani 1 1 d . . . . .
H9 H 0.361235 0.615792 0.365599 0.065 Uiso 1 1 calc R U . . .
C10 C 0.43357(10) 0.63702(18) 0.36167(9) 0.0421(5) Uani 1 1 d . . . . .
C11 C 0.45545(12) 0.5467(2) 0.38999(12) 0.0551(7) Uani 1 1 d . . . . .
H11A H 0.491865 0.537911 0.392652 0.083 Uiso 1 1 calc R U . . .
H11B H 0.433742 0.493507 0.371425 0.083 Uiso 1 1 calc R U . . .
H11C H 0.454968 0.550030 0.424291 0.083 Uiso 1 1 calc R U . . .
C12 C 0.56687(9) 0.65345(18) 0.41645(9) 0.0413(5) Uani 1 1 d . . . . .
C13 C 0.60173(9) 0.57464(19) 0.43793(9) 0.0441(6) Uani 1 1 d . . . . .
C14 C 0.61410(9) 0.50572(19) 0.40823(9) 0.0441(6) Uani 1 1 d . . . . .
H14 H 0.597874 0.509639 0.372068 0.053 Uiso 1 1 calc R U . . .
C15 C 0.64857(11) 0.4338(2) 0.42978(10) 0.0588(7) Uani 1 1 d . . . . .
H15 H 0.656357 0.389676 0.408487 0.071 Uiso 1 1 calc R U . . .
C16 C 0.67258(14) 0.4243(3) 0.48292(12) 0.0756(10) Uani 1 1 d . . . . .
H16 H 0.695744 0.373087 0.497634 0.091 Uiso 1 1 calc R U . . .
C17 C 0.66252(14) 0.4887(3) 0.51312(11) 0.0820(12) Uani 1 1 d . . . . .
H17 H 0.678700 0.481974 0.549160 0.098 Uiso 1 1 calc R U . . .
C18 C 0.62844(12) 0.5658(3) 0.49217(10) 0.0653(9) Uani 1 1 d . . . . .
C19 C 0.62168(16) 0.6373(3) 0.52339(11) 0.0948(14) Uani 1 1 d . . . . .
H19 H 0.636681 0.630370 0.559456 0.114 Uiso 1 1 calc R U . . .
C20 C 0.59373(15) 0.7166(3) 0.50224(12) 0.0862(12) Uani 1 1 d . . . . .
H20 H 0.592649 0.766732 0.523983 0.103 Uiso 1 1 calc R U . . .
C21 C 0.56629(11) 0.7264(2) 0.44888(10) 0.0574(7) Uani 1 1 d . . . . .
C22 C 0.53809(13) 0.8182(2) 0.42952(12) 0.0682(9) Uani 1 1 d . . . . .
H22A H 0.541246 0.835026 0.397331 0.102 Uiso 1 1 calc R U . . .
H22B H 0.554002 0.867819 0.454809 0.102 Uiso 1 1 calc R U . . .
H22C H 0.500673 0.811458 0.423825 0.102 Uiso 1 1 calc R U . . .
C23 C 0.34493(9) 0.26697(16) 0.17182(8) 0.0364(5) Uani 1 1 d . . . . .
C24 C 0.37753(10) 0.19282(16) 0.16506(9) 0.0405(5) Uani 1 1 d . . . . .
C25 C 0.43300(10) 0.18779(17) 0.19256(9) 0.0434(5) Uani 1 1 d . . . . .
H25 H 0.449867 0.234935 0.217229 0.052 Uiso 1 1 calc R U . . .
C26 C 0.46308(12) 0.11695(19) 0.18464(11) 0.0550(7) Uani 1 1 d . . . . .
H26 H 0.500255 0.116813 0.203136 0.066 Uiso 1 1 calc R U . . .
C27 C 0.43931(15) 0.0445(2) 0.14934(13) 0.0671(8) Uani 1 1 d . . . . .
H27 H 0.460128 -0.004814 0.144110 0.081 Uiso 1 1 calc R U . . .
C28 C 0.38645(15) 0.0461(2) 0.12302(12) 0.0671(9) Uani 1 1 d . . . . .
H28 H 0.370441 -0.003411 0.099636 0.080 Uiso 1 1 calc R U . . .
C29 C 0.35407(12) 0.11892(18) 0.12905(10) 0.0514(6) Uani 1 1 d . . . . .
C30 C 0.29924(13) 0.1207(2) 0.10044(11) 0.0628(8) Uani 1 1 d . . . . .
H30 H 0.283156 0.071688 0.076738 0.075 Uiso 1 1 calc R U . . .
C31 C 0.26941(12) 0.1914(2) 0.10642(10) 0.0585(7) Uani 1 1 d . . . . .
H31 H 0.232526 0.191251 0.086460 0.070 Uiso 1 1 calc R U . . .
C32 C 0.29095(10) 0.26588(19) 0.14127(9) 0.0443(6) Uani 1 1 d . . . . .
C33 C 0.25472(10) 0.3435(2) 0.14294(11) 0.0577(7) Uani 1 1 d . . . . .
H33A H 0.268126 0.403869 0.136158 0.087 Uiso 1 1 calc R U . . .
H33B H 0.253012 0.345313 0.176784 0.087 Uiso 1 1 calc R U . . .
H33C H 0.219307 0.332231 0.116980 0.087 Uiso 1 1 calc R U . . .
C34 C 0.34162(9) 0.36213(17) 0.26069(9) 0.0389(5) Uani 1 1 d . . . . .
C35 C 0.30847(9) 0.43615(19) 0.26668(10) 0.0448(6) Uani 1 1 d . . . . .
C36 C 0.29413(10) 0.5173(2) 0.23491(12) 0.0539(7) Uani 1 1 d . . . . .
H36 H 0.306754 0.523922 0.208277 0.065 Uiso 1 1 calc R U . . .
C37 C 0.26241(12) 0.5862(2) 0.24187(14) 0.0682(9) Uani 1 1 d . . . . .
H37 H 0.253228 0.639276 0.219783 0.082 Uiso 1 1 calc R U . . .
C38 C 0.24342(12) 0.5796(3) 0.28087(16) 0.0761(11) Uani 1 1 d . . . . .
H38 H 0.221956 0.628198 0.285627 0.091 Uiso 1 1 calc R U . . .
C39 C 0.25587(11) 0.5034(3) 0.31179(14) 0.0711(10) Uani 1 1 d . . . . .
H39 H 0.242586 0.498798 0.338059 0.085 Uiso 1 1 calc R U . . .
C40 C 0.28831(10) 0.4298(2) 0.30604(11) 0.0546(7) Uani 1 1 d . . . . .
C41 C 0.30110(11) 0.3508(3) 0.33800(11) 0.0611(8) Uani 1 1 d . . . . .
H41 H 0.286882 0.344722 0.363531 0.073 Uiso 1 1 calc R U . . .
C42 C 0.33346(12) 0.2829(2) 0.33303(10) 0.0577(7) Uani 1 1 d . . . . .
H42 H 0.342134 0.230770 0.355763 0.069 Uiso 1 1 calc R U . . .
C43 C 0.35482(10) 0.28756(19) 0.29470(9) 0.0450(6) Uani 1 1 d . . . . .
C44 C 0.39086(12) 0.2092(2) 0.29367(11) 0.0562(7) Uani 1 1 d . . . . .
H44A H 0.424012 0.235615 0.294009 0.084 Uiso 1 1 calc R U . . .
H44B H 0.373907 0.171702 0.262630 0.084 Uiso 1 1 calc R U . . .
H44C H 0.398288 0.169006 0.323711 0.084 Uiso 1 1 calc R U . . .
C53 C 0.6053(4) 0.9979(7) 0.5937(3) 0.193(4) Uani 1 1 d D . . . .
H53A H 0.614486 1.065671 0.598121 0.231 Uiso 1 1 calc R U . . .
H53B H 0.629360 0.964160 0.624324 0.231 Uiso 1 1 calc R U . . .
C54 C 0.5528(4) 0.9861(6) 0.5896(3) 0.209(5) Uani 1 1 d D . . . .
H54A H 0.528436 1.009374 0.556342 0.313 Uiso 1 1 calc R U . . .
H54B H 0.547424 1.021523 0.616844 0.313 Uiso 1 1 calc R U . . .
H54C H 0.545957 0.919070 0.592794 0.313 Uiso 1 1 calc R U . . .
C55 C 0.6611(3) 0.9717(8) 0.5581(3) 0.196(4) Uani 1 1 d D . . . .
H55A H 0.679738 0.917470 0.579360 0.235 Uiso 1 1 calc R U . . .
H55B H 0.675983 1.029119 0.578397 0.235 Uiso 1 1 calc R U . . .
C56 C 0.6752(4) 0.9740(10) 0.5174(4) 0.274(7) Uani 1 1 d D . . . .
H56A H 0.665681 0.914106 0.498828 0.411 Uiso 1 1 calc R U . . .
H56B H 0.713440 0.983666 0.529094 0.411 Uiso 1 1 calc R U . . .
H56C H 0.656697 1.025703 0.494643 0.411 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 P1 3.5358(7) 2_655 ?
K1 P1 3.3511(8) . ?
K1 P2 3.2502(8) 2_655 ?
K1 O1 2.6568(17) . ?
K1 O1 2.7792(15) 2_655 ?
K1 O2 2.9749(17) 2_655 ?
K1 O3 2.793(2) . ?
K1 C1 3.186(2) 2_655 ?
K1 C2 3.454(2) 2_655 ?
K1 C10 3.480(2) 2_655 ?
K2 P2 3.7105(8) 2_655 ?
K2 O1 2.6224(17) . ?
K2 O2 2.6083(16) . ?
K2 O2 2.7813(17) 2_655 ?
K2 O4 2.726(6) . ?
K2 O4A 2.790(13) . ?
K2 C25 3.312(2) 2_655 ?
P1 O1 1.5656(16) . ?
P1 C1 1.877(2) . ?
P1 C12 1.866(2) . ?
P2 O2 1.5571(16) . ?
P2 C23 1.876(2) . ?
P2 C34 1.887(2) . ?
O3 C45 1.411(4) . ?
O3 C48 1.429(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.486(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.490(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.490(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O4 C49 1.400(10) . ?
O4 C52 1.472(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.429(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.446(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.435(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O4A C49A 1.353(13) . ?
O4A C52A 1.500(12) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.447(12) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.533(14) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.452(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
O5 C53 1.310(7) . ?
O5 C55 1.291(8) . ?
C1 C2 1.445(3) . ?
C1 C10 1.385(3) . ?
C2 C3 1.414(4) . ?
C2 C7 1.432(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.419(4) . ?
C7 C8 1.406(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.348(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(4) . ?
C10 C11 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.445(3) . ?
C12 C21 1.389(4) . ?
C13 C14 1.416(3) . ?
C13 C18 1.433(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.352(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(4) . ?
C18 C19 1.406(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.415(4) . ?
C21 C22 1.507(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.441(3) . ?
C23 C32 1.398(3) . ?
C24 C25 1.419(3) . ?
C24 C29 1.432(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.409(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.415(4) . ?
C29 C30 1.407(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.346(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(4) . ?
C32 C33 1.497(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.442(4) . ?
C34 C43 1.383(3) . ?
C35 C36 1.421(4) . ?
C35 C40 1.428(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.351(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.421(4) . ?
C40 C41 1.400(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.354(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.422(4) . ?
C43 C44 1.496(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.410(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.355(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K2 K1 K1 61.741(12) 2_655 2_655 ?
P1 K1 K1 56.569(15) . 2_655 ?
P1 K1 K1 52.274(14) 2_655 2_655 ?
P1 K1 K2 65.732(15) 2_655 2_655 ?
P1 K1 K2 112.329(18) . 2_655 ?
P1 K1 P1 94.681(19) . 2_655 ?
P1 K1 C2 101.02(4) . 2_655 ?
P1 K1 C10 137.70(4) . 2_655 ?
P2 K1 K1 112.833(14) 2_655 2_655 ?
P2 K1 K2 67.744(16) 2_655 2_655 ?
P2 K1 P1 113.99(2) 2_655 . ?
P2 K1 P1 131.84(2) 2_655 2_655 ?
P2 K1 C2 144.04(4) 2_655 2_655 ?
P2 K1 C10 107.27(4) 2_655 2_655 ?
O1 K1 K1 41.30(3) 2_655 2_655 ?
O1 K1 K1 43.67(3) . 2_655 ?
O1 K1 K2 42.12(3) 2_655 2_655 ?
O1 K1 K2 87.31(4) . 2_655 ?
O1 K1 P1 94.22(4) . 2_655 ?
O1 K1 P1 96.13(4) 2_655 . ?
O1 K1 P1 25.26(3) 2_655 2_655 ?
O1 K1 P1 27.20(3) . . ?
O1 K1 P2 95.39(4) . 2_655 ?
O1 K1 P2 109.85(4) 2_655 2_655 ?
O1 K1 O1 84.34(5) . 2_655 ?
O1 K1 O2 82.57(5) . 2_655 ?
O1 K1 O2 83.28(5) 2_655 2_655 ?
O1 K1 O3 92.10(6) . . ?
O1 K1 O3 156.73(6) 2_655 . ?
O1 K1 C1 52.54(5) 2_655 2_655 ?
O1 K1 C1 123.35(5) . 2_655 ?
O1 K1 C2 120.32(5) . 2_655 ?
O1 K1 C2 72.67(5) 2_655 2_655 ?
O1 K1 C10 142.52(5) . 2_655 ?
O1 K1 C10 60.23(5) 2_655 2_655 ?
O2 K1 K1 86.15(3) 2_655 2_655 ?
O2 K1 K2 41.88(3) 2_655 2_655 ?
O2 K1 P1 108.24(4) 2_655 . ?
O2 K1 P1 107.58(3) 2_655 2_655 ?
O2 K1 P2 28.53(3) 2_655 2_655 ?
O2 K1 C1 119.93(5) 2_655 2_655 ?
O2 K1 C2 143.80(5) 2_655 2_655 ?
O2 K1 C10 103.35(5) 2_655 2_655 ?
O3 K1 K1 128.01(5) . 2_655 ?
O3 K1 K2 160.92(5) . 2_655 ?
O3 K1 P1 133.27(5) . 2_655 ?
O3 K1 P1 72.01(5) . . ?
O3 K1 P2 93.36(5) . 2_655 ?
O3 K1 O2 119.15(6) . 2_655 ?
O3 K1 C1 113.23(6) . 2_655 ?
O3 K1 C2 89.65(6) . 2_655 ?
O3 K1 C10 115.28(7) . 2_655 ?
C1 K1 K1 83.85(4) 2_655 2_655 ?
C1 K1 K2 82.59(4) 2_655 2_655 ?
C1 K1 P1 114.24(4) 2_655 . ?
C1 K1 P1 31.88(4) 2_655 2_655 ?
C1 K1 P2 130.01(5) 2_655 2_655 ?
C1 K1 C2 24.71(6) 2_655 2_655 ?
C1 K1 C10 23.46(6) 2_655 2_655 ?
C2 K1 K1 92.76(4) 2_655 2_655 ?
C2 K1 K2 107.10(4) 2_655 2_655 ?
C2 K1 P1 48.07(4) 2_655 2_655 ?
C2 K1 C10 41.11(6) 2_655 2_655 ?
C10 K1 K1 99.23(4) 2_655 2_655 ?
C10 K1 K2 74.80(4) 2_655 2_655 ?
C10 K1 P1 48.48(4) 2_655 2_655 ?
K1 K2 K1 60.385(16) 2_655 . ?
K1 K2 K2 61.897(12) 2_655 2_655 ?
K2 K2 K1 58.006(12) 2_655 . ?
P2 K2 K1 105.471(17) 2_655 2_655 ?
P2 K2 K1 49.179(13) 2_655 . ?
P2 K2 K2 62.887(16) 2_655 2_655 ?
O1 K2 K1 40.00(4) . . ?
O1 K2 K1 45.30(3) . 2_655 ?
O1 K2 K2 85.96(3) . 2_655 ?
O1 K2 P2 85.87(4) . 2_655 ?
O1 K2 O2 87.06(5) . 2_655 ?
O1 K2 O4 122.30(18) . . ?
O1 K2 O4A 115.1(2) . . ?
O1 K2 C25 142.40(6) . 2_655 ?
O2 K2 K1 47.08(3) 2_655 . ?
O2 K2 K1 90.05(4) . . ?
O2 K2 K1 90.88(3) 2_655 2_655 ?
O2 K2 K1 49.59(4) . 2_655 ?
O2 K2 K2 40.56(3) 2_655 2_655 ?
O2 K2 K2 43.90(4) . 2_655 ?
O2 K2 P2 22.43(3) 2_655 2_655 ?
O2 K2 P2 106.47(4) . 2_655 ?
O2 K2 O1 94.02(5) . . ?
O2 K2 O2 84.05(5) . 2_655 ?
O2 K2 O4 124.6(2) . . ?
O2 K2 O4A 140.7(3) 2_655 . ?
O2 K2 O4A 123.4(4) . . ?
O2 K2 C25 95.07(6) . 2_655 ?
O2 K2 C25 57.83(6) 2_655 2_655 ?
O4 K2 K1 136.46(17) . 2_655 ?
O4 K2 K1 144.9(2) . . ?
O4 K2 K2 151.73(18) . 2_655 ?
O4 K2 P2 115.7(2) . 2_655 ?
O4 K2 O2 132.63(18) . 2_655 ?
O4 K2 C25 80.69(16) . 2_655 ?
O4A K2 K1 143.2(3) . . ?
O4A K2 C25 89.5(2) . 2_655 ?
C25 K2 K1 137.21(5) 2_655 2_655 ?
C25 K2 K1 103.58(5) 2_655 . ?
C25 K2 K2 75.88(4) 2_655 2_655 ?
C25 K2 P2 56.57(5) 2_655 2_655 ?
K1 P1 K1 71.156(18) . 2_655 ?
O1 P1 K1 49.24(6) . 2_655 ?
O1 P1 K1 50.87(6) . . ?
O1 P1 C1 101.11(9) . . ?
O1 P1 C12 109.65(10) . . ?
C1 P1 K1 134.01(7) . . ?
C1 P1 K1 63.74(7) . 2_655 ?
C12 P1 K1 144.21(8) . 2_655 ?
C12 P1 K1 121.59(8) . . ?
C12 P1 C1 100.86(10) . . ?
K1 P2 K2 71.060(16) 2_655 2_655 ?
O2 P2 K1 65.87(6) . 2_655 ?
O2 P2 K2 42.96(6) . 2_655 ?
O2 P2 C23 111.23(10) . . ?
O2 P2 C34 105.52(10) . . ?
C23 P2 K1 158.10(7) . 2_655 ?
C23 P2 K2 92.01(7) . 2_655 ?
C23 P2 C34 100.54(10) . . ?
C34 P2 K1 101.09(8) . 2_655 ?
C34 P2 K2 148.38(7) . 2_655 ?
K1 O1 K1 95.03(5) . 2_655 ?
K2 O1 K1 92.57(5) . 2_655 ?
K2 O1 K1 100.62(5) . . ?
P1 O1 K1 101.94(8) . . ?
P1 O1 K1 105.51(7) . 2_655 ?
P1 O1 K2 149.54(9) . . ?
K2 O2 K1 89.71(5) 2_655 2_655 ?
K2 O2 K1 88.53(5) . 2_655 ?
K2 O2 K2 95.53(5) . 2_655 ?
P2 O2 K1 85.60(7) . 2_655 ?
P2 O2 K2 114.62(8) . 2_655 ?
P2 O2 K2 149.20(9) . . ?
C45 O3 K1 136.97(19) . . ?
C45 O3 C48 104.4(3) . . ?
C48 O3 K1 118.6(2) . . ?
O3 C45 H45A 110.3 . . ?
O3 C45 H45B 110.3 . . ?
O3 C45 C46 106.9(3) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C45 C46 C47 104.3(3) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
C46 C47 C48 105.0(3) . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
O3 C48 C47 105.1(3) . . ?
O3 C48 H48A 110.7 . . ?
O3 C48 H48B 110.7 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C49 O4 K2 122.4(5) . . ?
C49 O4 C52 101.3(7) . . ?
C52 O4 K2 124.6(5) . . ?
O4 C49 H49A 108.1 . . ?
O4 C49 H49B 108.1 . . ?
O4 C49 C50 116.8(7) . . ?
H49A C49 H49B 107.3 . . ?
C50 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
C49 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
C49 C50 C51 101.4(7) . . ?
H50A C50 H50B 109.3 . . ?
C51 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C50 C51 H51A 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 C50 108.5(9) . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
O4 C52 H52A 110.0 . . ?
O4 C52 H52B 110.0 . . ?
C51 C52 O4 108.4(8) . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C49A O4A K2 117.0(8) . . ?
C49A O4A C52A 105.8(10) . . ?
C52A O4A K2 134.9(11) . . ?
O4A C49A H49C 109.1 . . ?
O4A C49A H49D 109.1 . . ?
O4A C49A C50A 112.3(11) . . ?
H49C C49A H49D 107.9 . . ?
C50A C49A H49C 109.1 . . ?
C50A C49A H49D 109.1 . . ?
C49A C50A H50C 111.1 . . ?
C49A C50A H50D 111.1 . . ?
C49A C50A C51A 103.2(9) . . ?
H50C C50A H50D 109.1 . . ?
C51A C50A H50C 111.1 . . ?
C51A C50A H50D 111.1 . . ?
C50A C51A H51C 110.9 . . ?
C50A C51A H51D 110.9 . . ?
H51C C51A H51D 108.9 . . ?
C52A C51A C50A 104.2(10) . . ?
C52A C51A H51C 110.9 . . ?
C52A C51A H51D 110.9 . . ?
O4A C52A H52C 111.0 . . ?
O4A C52A H52D 111.0 . . ?
C51A C52A O4A 103.8(10) . . ?
C51A C52A H52C 111.0 . . ?
C51A C52A H52D 111.0 . . ?
H52C C52A H52D 109.0 . . ?
C55 O5 C53 112.7(7) . . ?
P1 C1 K1 84.38(8) . 2_655 ?
C2 C1 K1 88.08(13) . 2_655 ?
C2 C1 P1 117.47(17) . . ?
C10 C1 K1 90.26(14) . 2_655 ?
C10 C1 P1 123.33(18) . . ?
C10 C1 C2 118.7(2) . . ?
C1 C2 K1 67.21(12) . 2_655 ?
C3 C2 K1 100.70(15) . 2_655 ?
C3 C2 C1 123.2(2) . . ?
C3 C2 C7 117.2(2) . . ?
C7 C2 K1 101.93(14) . 2_655 ?
C7 C2 C1 119.7(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.4(3) . . ?
C8 C7 C2 118.7(2) . . ?
C8 C7 C6 121.9(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C1 C10 K1 66.28(13) . 2_655 ?
C1 C10 C9 120.1(2) . . ?
C1 C10 C11 123.7(2) . . ?
C9 C10 K1 101.01(16) . 2_655 ?
C9 C10 C11 116.2(2) . . ?
C11 C10 K1 102.52(16) . 2_655 ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 122.69(17) . . ?
C21 C12 P1 118.6(2) . . ?
C21 C12 C13 118.1(2) . . ?
C14 C13 C12 123.7(2) . . ?
C14 C13 C18 116.0(2) . . ?
C18 C13 C12 120.1(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(2) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 120.1(3) . . ?
C19 C18 C13 118.5(3) . . ?
C19 C18 C17 121.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C12 C21 C20 119.9(3) . . ?
C12 C21 C22 122.5(2) . . ?
C20 C21 C22 117.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 125.79(17) . . ?
C32 C23 P2 115.12(19) . . ?
C32 C23 C24 118.2(2) . . ?
C25 C24 C23 123.5(2) . . ?
C25 C24 C29 116.6(2) . . ?
C29 C24 C23 119.9(2) . . ?
K2 C25 H25 52.2 2_655 . ?
C24 C25 K2 108.80(15) . 2_655 ?
C24 C25 H25 119.0 . . ?
C26 C25 K2 105.76(18) . 2_655 ?
C26 C25 C24 122.1(2) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.4(3) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C24 119.4(3) . . ?
C30 C29 C24 119.0(3) . . ?
C30 C29 C28 121.6(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(3) . . ?
C32 C31 H31 118.8 . . ?
C23 C32 C31 120.0(3) . . ?
C23 C32 C33 122.0(2) . . ?
C31 C32 C33 118.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P2 117.70(19) . . ?
C43 C34 P2 123.26(19) . . ?
C43 C34 C35 118.8(2) . . ?
C36 C35 C34 123.2(2) . . ?
C36 C35 C40 116.8(3) . . ?
C40 C35 C34 119.9(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(3) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C35 119.5(3) . . ?
C41 C40 C35 118.8(3) . . ?
C41 C40 C39 121.7(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C34 C43 C42 119.7(3) . . ?
C34 C43 C44 123.5(2) . . ?
C42 C43 C44 116.8(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C53 H53A 109.1 . . ?
O5 C53 H53B 109.1 . . ?
O5 C53 C54 112.3(8) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C55 H55A 106.7 . . ?
O5 C55 H55B 106.7 . . ?
O5 C55 C56 122.5(8) . . ?
H55A C55 H55B 106.6 . . ?
C56 C55 H55A 106.7 . . ?
C56 C55 H55B 106.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 P1 O1 K1 98.72(7) 2_655 . . . ?
K1 P1 O1 K1 -98.72(7) . . . 2_655 ?
K1 P1 O1 K2 137.0(2) . . . . ?
K1 P1 O1 K2 -124.3(2) 2_655 . . . ?
K1 P1 C1 K1 12.22(11) . . . 2_655 ?
K1 P1 C1 C2 -84.89(16) 2_655 . . . ?
K1 P1 C1 C2 -72.67(19) . . . . ?
K1 P1 C1 C10 86.60(19) 2_655 . . . ?
K1 P1 C1 C10 98.8(2) . . . . ?
K1 P1 C12 C13 73.4(3) 2_655 . . . ?
K1 P1 C12 C13 -28.4(2) . . . . ?
K1 P1 C12 C21 -115.4(2) 2_655 . . . ?
K1 P1 C12 C21 142.8(2) . . . . ?
K1 P2 O2 K2 -87.67(7) 2_655 . . 2_655 ?
K1 P2 O2 K2 79.68(17) 2_655 . . . ?
K1 P2 C23 C24 72.0(3) 2_655 . . . ?
K1 P2 C23 C32 -96.9(2) 2_655 . . . ?
K1 P2 C34 C35 52.21(18) 2_655 . . . ?
K1 P2 C34 C43 -122.58(19) 2_655 . . . ?
K1 O3 C45 C46 -144.7(3) . . . . ?
K1 O3 C48 C47 143.2(2) . . . . ?
K1 C1 C2 C3 -88.0(2) 2_655 . . . ?
K1 C1 C2 C7 91.1(2) 2_655 . . . ?
K1 C1 C10 C9 -89.2(2) 2_655 . . . ?
K1 C1 C10 C11 89.5(2) 2_655 . . . ?
K1 C2 C3 C4 109.8(2) 2_655 . . . ?
K1 C2 C7 C6 -109.9(2) 2_655 . . . ?
K1 C2 C7 C8 69.4(2) 2_655 . . . ?
K2 P2 O2 K1 87.67(7) 2_655 . . 2_655 ?
K2 P2 O2 K2 167.3(2) 2_655 . . . ?
K2 P2 C23 C24 33.63(19) 2_655 . . . ?
K2 P2 C23 C32 -135.33(16) 2_655 . . . ?
K2 P2 C34 C35 123.99(17) 2_655 . . . ?
K2 P2 C34 C43 -50.8(3) 2_655 . . . ?
K2 O4 C49 C50 147.8(8) . . . . ?
K2 O4 C52 C51 -157.4(9) . . . . ?
K2 O4A C49A C50A 146.8(12) . . . . ?
K2 O4A C52A C51A -129.9(14) . . . . ?
K2 C25 C26 C27 -126.6(3) 2_655 . . . ?
P1 C1 C2 K1 82.65(13) . . . 2_655 ?
P1 C1 C2 C3 -5.4(3) . . . . ?
P1 C1 C2 C7 173.72(17) . . . . ?
P1 C1 C10 K1 -83.44(15) . . . 2_655 ?
P1 C1 C10 C9 -172.66(19) . . . . ?
P1 C1 C10 C11 6.1(3) . . . . ?
P1 C12 C13 C14 4.4(4) . . . . ?
P1 C12 C13 C18 -179.3(2) . . . . ?
P1 C12 C21 C20 179.9(3) . . . . ?
P1 C12 C21 C22 -1.3(4) . . . . ?
P2 C23 C24 C25 9.3(3) . . . . ?
P2 C23 C24 C29 -170.80(18) . . . . ?
P2 C23 C32 C31 172.3(2) . . . . ?
P2 C23 C32 C33 -5.7(3) . . . . ?
P2 C34 C35 C36 2.8(3) . . . . ?
P2 C34 C35 C40 -177.32(17) . . . . ?
P2 C34 C43 C42 177.86(19) . . . . ?
P2 C34 C43 C44 -2.4(3) . . . . ?
O1 P1 C1 K1 -32.98(8) . . . 2_655 ?
O1 P1 C1 C2 -117.87(17) . . . . ?
O1 P1 C1 C10 53.6(2) . . . . ?
O1 P1 C12 C13 27.0(2) . . . . ?
O1 P1 C12 C21 -161.8(2) . . . . ?
O2 P2 C23 C24 -5.8(2) . . . . ?
O2 P2 C23 C32 -174.80(16) . . . . ?
O2 P2 C34 C35 120.00(17) . . . . ?
O2 P2 C34 C43 -54.8(2) . . . . ?
O3 C45 C46 C47 -20.3(4) . . . . ?
C45 O3 C48 C47 -37.5(4) . . . . ?
C45 C46 C47 C48 -2.7(4) . . . . ?
C46 C47 C48 O3 24.4(4) . . . . ?
C48 O3 C45 C46 36.2(4) . . . . ?
O4 C49 C50 C51 8.2(15) . . . . ?
C49 O4 C52 C51 -14.2(13) . . . . ?
C49 C50 C51 C52 -16.8(15) . . . . ?
C50 C51 C52 O4 20.3(16) . . . . ?
C52 O4 C49 C50 3.5(14) . . . . ?
O4A C49A C50A C51A -1(2) . . . . ?
C49A O4A C52A C51A 32(2) . . . . ?
C49A C50A C51A C52A 20.9(19) . . . . ?
C50A C51A C52A O4A -31(2) . . . . ?
C52A O4A C49A C50A -19(2) . . . . ?
C1 P1 O1 K1 40.13(10) . . . 2_655 ?
C1 P1 O1 K1 138.86(8) . . . . ?
C1 P1 O1 K2 -84.18(18) . . . . ?
C1 P1 C12 C13 133.1(2) . . . . ?
C1 P1 C12 C21 -55.7(2) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C1 C2 C7 C6 179.7(2) . . . . ?
C1 C2 C7 C8 -1.0(3) . . . . ?
C2 C1 C10 K1 87.95(19) . . . 2_655 ?
C2 C1 C10 C9 -1.3(3) . . . . ?
C2 C1 C10 C11 177.5(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C7 C8 C9 -0.4(4) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C3 C2 C7 C8 178.2(2) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C5 C6 C7 C8 -178.4(3) . . . . ?
C6 C7 C8 C9 178.9(3) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 K1 -69.0(3) . . . 2_655 ?
C8 C9 C10 C1 -0.2(4) . . . . ?
C8 C9 C10 C11 -179.0(3) . . . . ?
C10 C1 C2 K1 -89.25(19) . . . 2_655 ?
C10 C1 C2 C3 -177.3(2) . . . . ?
C10 C1 C2 C7 1.8(3) . . . . ?
C12 P1 O1 K1 -115.25(9) . . . . ?
C12 P1 O1 K1 146.03(9) . . . 2_655 ?
C12 P1 O1 K2 21.7(2) . . . . ?
C12 P1 C1 K1 -145.73(9) . . . 2_655 ?
C12 P1 C1 C2 129.38(17) . . . . ?
C12 P1 C1 C10 -59.1(2) . . . . ?
C12 C13 C14 C15 177.8(3) . . . . ?
C12 C13 C18 C17 -180.0(3) . . . . ?
C12 C13 C18 C19 -2.7(5) . . . . ?
C13 C12 C21 C20 -8.4(5) . . . . ?
C13 C12 C21 C22 170.3(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C13 C18 C19 C20 -5.1(6) . . . . ?
C14 C13 C18 C17 -3.4(5) . . . . ?
C14 C13 C18 C19 173.9(3) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C13 3.0(6) . . . . ?
C16 C17 C18 C19 -174.2(4) . . . . ?
C17 C18 C19 C20 172.1(4) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C18 C19 C20 C21 6.3(7) . . . . ?
C19 C20 C21 C12 0.7(6) . . . . ?
C19 C20 C21 C22 -178.1(4) . . . . ?
C21 C12 C13 C14 -166.9(3) . . . . ?
C21 C12 C13 C18 9.5(4) . . . . ?
C23 P2 O2 K1 156.45(8) . . . 2_655 ?
C23 P2 O2 K2 -123.87(17) . . . . ?
C23 P2 O2 K2 68.78(11) . . . 2_655 ?
C23 P2 C34 C35 -124.29(18) . . . . ?
C23 P2 C34 C43 60.9(2) . . . . ?
C23 C24 C25 K2 -55.4(2) . . . 2_655 ?
C23 C24 C25 C26 -179.0(2) . . . . ?
C23 C24 C29 C28 -179.5(2) . . . . ?
C23 C24 C29 C30 0.6(4) . . . . ?
C24 C23 C32 C31 2.5(3) . . . . ?
C24 C23 C32 C33 -175.6(2) . . . . ?
C24 C25 C26 C27 -1.6(4) . . . . ?
C24 C29 C30 C31 0.8(4) . . . . ?
C25 C24 C29 C28 0.4(4) . . . . ?
C25 C24 C29 C30 -179.5(2) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C24 -1.4(5) . . . . ?
C27 C28 C29 C30 178.5(3) . . . . ?
C28 C29 C30 C31 -179.1(3) . . . . ?
C29 C24 C25 K2 124.68(19) . . . 2_655 ?
C29 C24 C25 C26 1.2(4) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C23 -1.2(4) . . . . ?
C30 C31 C32 C33 176.9(3) . . . . ?
C32 C23 C24 C25 178.0(2) . . . . ?
C32 C23 C24 C29 -2.2(3) . . . . ?
C34 P2 O2 K1 -95.41(9) . . . 2_655 ?
C34 P2 O2 K2 176.93(9) . . . 2_655 ?
C34 P2 O2 K2 -15.7(2) . . . . ?
C34 P2 C23 C24 -117.2(2) . . . . ?
C34 P2 C23 C32 73.84(19) . . . . ?
C34 C35 C36 C37 180.0(2) . . . . ?
C34 C35 C40 C39 179.7(2) . . . . ?
C34 C35 C40 C41 -0.4(3) . . . . ?
C35 C34 C43 C42 3.1(3) . . . . ?
C35 C34 C43 C44 -177.1(2) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C35 C40 C41 C42 2.3(4) . . . . ?
C36 C35 C40 C39 -0.4(3) . . . . ?
C36 C35 C40 C41 179.5(2) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C38 C39 C40 C35 0.0(4) . . . . ?
C38 C39 C40 C41 -179.9(3) . . . . ?
C39 C40 C41 C42 -177.8(3) . . . . ?
C40 C35 C36 C37 0.1(4) . . . . ?
C40 C41 C42 C43 -1.5(4) . . . . ?
C41 C42 C43 C34 -1.3(4) . . . . ?
C41 C42 C43 C44 178.9(3) . . . . ?
C43 C34 C35 C36 177.8(2) . . . . ?
C43 C34 C35 C40 -2.3(3) . . . . ?
C53 O5 C55 C56 -157.2(12) . . . . ?
C55 O5 C53 C54 -176.1(9) . . . . ?

_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn00600
_database_code_depnum_ccdc_archive 'CCDC 2330427'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H124 K2 O6 P2'
_chemical_formula_sum            'C76 H124 K2 O6 P2'
_chemical_formula_weight         1273.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8363(18)
_cell_length_b                   12.7037(18)
_cell_length_c                   14.054(2)
_cell_angle_alpha                97.812(4)
_cell_angle_beta                 110.737(4)
_cell_angle_gamma                96.310(4)
_cell_volume                     1929.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.425
_cell_measurement_theta_min      2.267
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.7734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.8332.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20923
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6347
_reflns_number_total             9360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+3.7553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C37A \\sim C36-C37B
 with sigma of 0.02
 C38-C37A \\sim C38-C37B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37A \\sim C37B \\sim C38: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C37B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H38A)=Sof(H38B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C22(H22), C25(H25), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C36(H36C,H36D), C37A(H37A,H37B), C37B(H37C,H37D),
 C38(H38A,H38B), C38(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_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
K1 K 0.36263(5) 0.06225(5) 0.49734(5) 0.03045(14) Uani 1 1 d . . . . .
P1 P 0.69428(6) 0.14119(5) 0.69429(5) 0.02115(14) Uani 1 1 d . . . . .
O1 O 0.59048(16) 0.11631(14) 0.58527(13) 0.0254(4) Uani 1 1 d . . . . .
O2 O 0.2440(2) 0.18751(19) 0.37588(19) 0.0602(8) Uani 1 1 d . . . . .
O3 O 0.1914(2) 0.0714(2) 0.58211(17) 0.0474(6) Uani 1 1 d . . . . .
C1 C 0.8040(2) 0.26602(19) 0.70792(18) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.8087(2) 0.3175(2) 0.62582(18) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.9055(2) 0.4003(2) 0.64417(19) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.907784 0.433681 0.588187 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9988(2) 0.43614(19) 0.74032(19) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.9937(2) 0.3853(2) 0.82023(19) 0.0229(5) Uani 1 1 d . . . . .
H5 H 1.056082 0.408947 0.887141 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9002(2) 0.30071(19) 0.80584(18) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.7148(2) 0.2858(2) 0.51496(19) 0.0263(5) Uani 1 1 d . . . . .
H7 H 0.645483 0.233205 0.515065 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6619(3) 0.3822(2) 0.4727(2) 0.0370(7) Uani 1 1 d . . . . .
H8A H 0.599773 0.357361 0.402674 0.055 Uiso 1 1 calc R U . . .
H8B H 0.727822 0.434479 0.470359 0.055 Uiso 1 1 calc R U . . .
H8C H 0.624282 0.416529 0.517928 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7714(3) 0.2296(3) 0.4444(2) 0.0387(7) Uani 1 1 d . . . . .
H9A H 0.841685 0.278669 0.445036 0.058 Uiso 1 1 calc R U . . .
H9B H 0.710159 0.209144 0.373641 0.058 Uiso 1 1 calc R U . . .
H9C H 0.798750 0.164838 0.469309 0.058 Uiso 1 1 calc R U . . .
C10 C 1.1049(2) 0.5237(2) 0.7558(2) 0.0269(6) Uani 1 1 d . . . . .
H10 H 1.156744 0.541287 0.831477 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0632(3) 0.6270(2) 0.7236(2) 0.0382(7) Uani 1 1 d . . . . .
H11A H 1.015690 0.613137 0.648865 0.057 Uiso 1 1 calc R U . . .
H11B H 1.135103 0.682680 0.740348 0.057 Uiso 1 1 calc R U . . .
H11C H 1.012073 0.651628 0.760853 0.057 Uiso 1 1 calc R U . . .
C12 C 1.1842(3) 0.4830(3) 0.6988(2) 0.0379(7) Uani 1 1 d . . . . .
H12A H 1.214393 0.419190 0.723845 0.057 Uiso 1 1 calc R U . . .
H12B H 1.253972 0.539623 0.711591 0.057 Uiso 1 1 calc R U . . .
H12C H 1.135414 0.463982 0.624331 0.057 Uiso 1 1 calc R U . . .
C13 C 0.9084(2) 0.2471(2) 0.89753(19) 0.0237(5) Uani 1 1 d . . . . .
H13 H 0.835768 0.187970 0.873427 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8995(3) 0.3236(2) 0.9867(2) 0.0387(7) Uani 1 1 d . . . . .
H14A H 0.969007 0.383375 1.012331 0.058 Uiso 1 1 calc R U . . .
H14B H 0.901253 0.284771 1.042691 0.058 Uiso 1 1 calc R U . . .
H14C H 0.822711 0.352114 0.962506 0.058 Uiso 1 1 calc R U . . .
C15 C 1.0225(3) 0.1941(3) 0.9315(2) 0.0358(7) Uani 1 1 d . . . . .
H15A H 1.023419 0.144292 0.872187 0.054 Uiso 1 1 calc R U . . .
H15B H 1.021141 0.154214 0.986213 0.054 Uiso 1 1 calc R U . . .
H15C H 1.096011 0.249779 0.957941 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6165(2) 0.18986(19) 0.78337(19) 0.0199(5) Uani 1 1 d . . . . .
C17 C 0.5623(2) 0.28320(19) 0.77830(18) 0.0199(5) Uani 1 1 d . . . . .
C18 C 0.5058(2) 0.31467(19) 0.84713(19) 0.0222(5) Uani 1 1 d . . . . .
H18 H 0.471901 0.379116 0.843557 0.027 Uiso 1 1 calc R U . . .
C19 C 0.4977(2) 0.2544(2) 0.92062(19) 0.0223(5) Uani 1 1 d . . . . .
C20 C 0.5474(2) 0.1605(2) 0.92294(19) 0.0241(5) Uani 1 1 d . . . . .
H20 H 0.541136 0.117137 0.971457 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6061(2) 0.1273(2) 0.85694(19) 0.0224(5) Uani 1 1 d . . . . .
C22 C 0.5613(2) 0.35298(19) 0.69797(19) 0.0230(5) Uani 1 1 d . . . . .
H22 H 0.596327 0.315785 0.650156 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6421(3) 0.4635(2) 0.7490(2) 0.0325(6) Uani 1 1 d . . . . .
H23A H 0.610918 0.501145 0.797668 0.049 Uiso 1 1 calc R U . . .
H23B H 0.640665 0.506198 0.695654 0.049 Uiso 1 1 calc R U . . .
H23C H 0.726491 0.454013 0.786496 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4311(3) 0.3661(2) 0.6330(2) 0.0339(6) Uani 1 1 d . . . . .
H24A H 0.379141 0.294954 0.604791 0.051 Uiso 1 1 calc R U . . .
H24B H 0.432776 0.402035 0.575907 0.051 Uiso 1 1 calc R U . . .
H24C H 0.398086 0.409717 0.676546 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4407(2) 0.2868(2) 0.9992(2) 0.0255(5) Uani 1 1 d . . . . .
H25 H 0.392802 0.219779 1.005195 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5416(3) 0.3314(2) 1.1058(2) 0.0346(6) Uani 1 1 d . . . . .
H26A H 0.595725 0.278325 1.125110 0.052 Uiso 1 1 calc R U . . .
H26B H 0.504284 0.346000 1.157314 0.052 Uiso 1 1 calc R U . . .
H26C H 0.589211 0.398336 1.103252 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3530(3) 0.3663(2) 0.9700(2) 0.0322(6) Uani 1 1 d . . . . .
H27A H 0.398690 0.435687 0.970488 0.048 Uiso 1 1 calc R U . . .
H27B H 0.312989 0.376191 1.020072 0.048 Uiso 1 1 calc R U . . .
H27C H 0.290755 0.338314 0.900565 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6535(2) 0.0206(2) 0.8644(2) 0.0281(6) Uani 1 1 d . . . . .
H28 H 0.711595 0.018203 0.827286 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7230(3) 0.0078(2) 0.9754(2) 0.0392(7) Uani 1 1 d . . . . .
H29A H 0.787917 0.070506 1.011077 0.059 Uiso 1 1 calc R U . . .
H29B H 0.759621 -0.057748 0.974590 0.059 Uiso 1 1 calc R U . . .
H29C H 0.666297 0.002310 1.011776 0.059 Uiso 1 1 calc R U . . .
C30 C 0.5473(3) -0.0728(2) 0.8083(3) 0.0413(7) Uani 1 1 d . . . . .
H30A H 0.486474 -0.070405 0.840727 0.062 Uiso 1 1 calc R U . . .
H30B H 0.578077 -0.141227 0.812680 0.062 Uiso 1 1 calc R U . . .
H30C H 0.509059 -0.066827 0.735387 0.062 Uiso 1 1 calc R U . . .
C31 C 0.2666(4) 0.2794(3) 0.3338(3) 0.0585(10) Uani 1 1 d . . . . .
H31A H 0.355549 0.299510 0.349967 0.070 Uiso 1 1 calc R U . . .
H31B H 0.237735 0.341321 0.363371 0.070 Uiso 1 1 calc R U . . .
C32 C 0.1979(3) 0.2498(3) 0.2184(3) 0.0483(8) Uani 1 1 d . . . . .
H32A H 0.254012 0.233759 0.182341 0.058 Uiso 1 1 calc R U . . .
H32B H 0.155835 0.308909 0.191632 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1051(3) 0.1494(3) 0.2038(2) 0.0444(8) Uani 1 1 d . . . . .
H33A H 0.020532 0.159763 0.164727 0.053 Uiso 1 1 calc R U . . .
H33B H 0.122926 0.085411 0.166524 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1215(3) 0.1372(3) 0.3127(3) 0.0524(9) Uani 1 1 d . . . . .
H34A H 0.062240 0.172680 0.334999 0.063 Uiso 1 1 calc R U . . .
H34B H 0.108762 0.059973 0.317303 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1006(3) 0.1392(3) 0.5715(3) 0.0496(8) Uani 1 1 d . U . . .
H35A H 0.026140 0.108104 0.509389 0.060 Uiso 1 1 calc R U . . .
H35B H 0.132417 0.211752 0.564040 0.060 Uiso 1 1 calc R U . . .
C36 C 0.0714(4) 0.1465(3) 0.6660(3) 0.0628(10) Uani 1 1 d D U . . .
H36A H -0.014201 0.111625 0.648591 0.075 Uiso 0.610(18) 1 calc R U P A 1
H36B H 0.081124 0.222947 0.698183 0.075 Uiso 0.610(18) 1 calc R U P A 1
H36C H 0.045699 0.215956 0.682749 0.075 Uiso 0.390(18) 1 calc R U P A 2
H36D H 0.007474 0.086126 0.660206 0.075 Uiso 0.390(18) 1 calc R U P A 2
C37A C 0.1622(7) 0.0878(10) 0.7419(5) 0.0515(18) Uani 0.610(18) 1 d D U P A 1
H37A H 0.207179 0.135313 0.810236 0.062 Uiso 0.610(18) 1 calc R U P A 1
H37B H 0.118955 0.021185 0.751487 0.062 Uiso 0.610(18) 1 calc R U P A 1
C37B C 0.1883(11) 0.1389(15) 0.7393(9) 0.056(3) Uani 0.390(18) 1 d D U P A 2
H37C H 0.178766 0.112351 0.799541 0.067 Uiso 0.390(18) 1 calc R U P A 2
H37D H 0.241158 0.210793 0.764325 0.067 Uiso 0.390(18) 1 calc R U P A 2
C38 C 0.2452(4) 0.0630(3) 0.6878(3) 0.0577(10) Uani 1 1 d D U . . .
H38A H 0.323876 0.113758 0.721348 0.069 Uiso 0.610(18) 1 calc R U P A 1
H38B H 0.262485 -0.011035 0.692784 0.069 Uiso 0.610(18) 1 calc R U P A 1
H38C H 0.335401 0.084789 0.714666 0.069 Uiso 0.390(18) 1 calc R U P A 2
H38D H 0.225340 -0.011538 0.697695 0.069 Uiso 0.390(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 P1 3.2904(10) 2_656 ?
K1 P1 3.8422(10) . ?
K1 O1 2.5048(18) . ?
K1 O1 2.6112(19) 2_656 ?
K1 O2 2.637(2) . ?
K1 O3 2.695(2) . ?
P1 O1 1.5515(18) . ?
P1 C1 1.878(2) . ?
P1 C16 1.878(3) . ?
O2 C31 1.419(4) . ?
O2 C34 1.424(4) . ?
O3 C35 1.430(4) . ?
O3 C38 1.418(4) . ?
C1 C2 1.416(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.526(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 C5 1.385(3) . ?
C4 C10 1.515(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C13 1.516(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(4) . ?
C7 C9 1.525(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.521(4) . ?
C10 C12 1.522(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.520(4) . ?
C13 C15 1.529(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(3) . ?
C16 C21 1.417(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.525(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(3) . ?
C19 C20 1.386(3) . ?
C19 C25 1.520(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 C28 1.525(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(4) . ?
C22 C24 1.529(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.531(4) . ?
C25 C27 1.519(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.526(4) . ?
C28 C30 1.525(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.505(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.528(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.505(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.480(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37A 1.559(8) . ?
C36 C37B 1.425(10) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38 1.475(7) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38 1.485(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K1 K1 P1 51.339(19) 2_656 . ?
P1 K1 K1 65.76(2) 2_656 2_656 ?
P1 K1 P1 117.10(2) 2_656 . ?
O1 K1 K1 43.96(4) . 2_656 ?
O1 K1 K1 41.75(4) 2_656 2_656 ?
O1 K1 P1 108.03(5) . 2_656 ?
O1 K1 P1 14.56(4) . . ?
O1 K1 P1 27.53(4) 2_656 2_656 ?
O1 K1 P1 91.77(4) 2_656 . ?
O1 K1 O1 85.70(6) . 2_656 ?
O1 K1 O2 117.35(7) . . ?
O1 K1 O2 119.33(8) 2_656 . ?
O1 K1 O3 124.29(7) 2_656 . ?
O1 K1 O3 128.22(7) . . ?
O2 K1 K1 130.37(7) . 2_656 ?
O2 K1 P1 124.87(5) . . ?
O2 K1 P1 94.06(6) . 2_656 ?
O2 K1 O3 85.91(8) . . ?
O3 K1 K1 143.63(6) . 2_656 ?
O3 K1 P1 116.07(5) . 2_656 ?
O3 K1 P1 114.19(5) . . ?
K1 P1 K1 62.90(2) 2_656 . ?
O1 P1 K1 51.07(7) . 2_656 ?
O1 P1 K1 23.95(7) . . ?
O1 P1 C1 110.17(10) . . ?
O1 P1 C16 103.97(10) . . ?
C1 P1 K1 125.88(8) . . ?
C1 P1 K1 119.80(8) . 2_656 ?
C1 P1 C16 101.48(10) . . ?
C16 P1 K1 82.56(7) . . ?
C16 P1 K1 136.44(8) . 2_656 ?
K1 O1 K1 94.30(6) . 2_656 ?
P1 O1 K1 141.49(11) . . ?
P1 O1 K1 101.40(9) . 2_656 ?
C31 O2 K1 140.5(2) . . ?
C31 O2 C34 105.4(2) . . ?
C34 O2 K1 112.12(18) . . ?
C35 O3 K1 130.7(2) . . ?
C38 O3 K1 108.71(19) . . ?
C38 O3 C35 108.6(3) . . ?
C2 C1 P1 125.50(18) . . ?
C6 C1 P1 115.95(17) . . ?
C6 C1 C2 117.9(2) . . ?
C1 C2 C7 123.9(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 116.5(2) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(2) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C10 121.2(2) . . ?
C5 C4 C10 121.6(2) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C13 122.3(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C13 117.5(2) . . ?
C2 C7 H7 107.8 . . ?
C2 C7 C8 112.6(2) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 C2 110.2(2) . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 110.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10 107.6 . . ?
C4 C10 C11 112.7(2) . . ?
C4 C10 C12 110.5(2) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.7(2) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 106.9 . . ?
C6 C13 C14 112.3(2) . . ?
C6 C13 C15 111.3(2) . . ?
C14 C13 H13 106.9 . . ?
C14 C13 C15 112.2(2) . . ?
C15 C13 H13 106.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 123.63(18) . . ?
C17 C16 C21 117.5(2) . . ?
C21 C16 P1 118.83(18) . . ?
C16 C17 C22 122.0(2) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 C22 117.5(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C25 123.9(2) . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 C25 118.7(2) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.5(2) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 C28 122.1(2) . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 C28 117.7(2) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 111.2(2) . . ?
C17 C22 C24 111.7(2) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 110.4(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25 107.3 . . ?
C19 C25 C26 109.9(2) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 C19 114.7(2) . . ?
C27 C25 H25 107.3 . . ?
C27 C25 C26 110.1(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28 107.5 . . ?
C21 C28 C29 113.5(2) . . ?
C21 C28 C30 109.6(2) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 110.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 H31A 110.3 . . ?
O2 C31 H31B 110.3 . . ?
O2 C31 C32 107.1(3) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C31 C32 C33 104.2(3) . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 C32 103.8(3) . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
O2 C34 C33 106.0(3) . . ?
O2 C34 H34A 110.5 . . ?
O2 C34 H34B 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O3 C35 H35A 110.2 . . ?
O3 C35 H35B 110.2 . . ?
O3 C35 C36 107.3(3) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
C35 C36 H36C 111.9 . . ?
C35 C36 H36D 111.9 . . ?
C35 C36 C37A 107.2(4) . . ?
H36A C36 H36B 108.5 . . ?
H36C C36 H36D 109.6 . . ?
C37A C36 H36A 110.3 . . ?
C37A C36 H36B 110.3 . . ?
C37B C36 C35 99.4(6) . . ?
C37B C36 H36C 111.9 . . ?
C37B C36 H36D 111.9 . . ?
C36 C37A H37A 111.3 . . ?
C36 C37A H37B 111.3 . . ?
H37A C37A H37B 109.2 . . ?
C38 C37A C36 102.2(4) . . ?
C38 C37A H37A 111.3 . . ?
C38 C37A H37B 111.3 . . ?
C36 C37B H37C 110.0 . . ?
C36 C37B H37D 110.0 . . ?
C36 C37B C38 108.4(7) . . ?
H37C C37B H37D 108.4 . . ?
C38 C37B H37C 110.0 . . ?
C38 C37B H37D 110.0 . . ?
O3 C38 C37A 110.4(4) . . ?
O3 C38 C37B 103.0(6) . . ?
O3 C38 H38A 109.6 . . ?
O3 C38 H38B 109.6 . . ?
O3 C38 H38C 111.2 . . ?
O3 C38 H38D 111.2 . . ?
C37A C38 H38A 109.6 . . ?
C37A C38 H38B 109.6 . . ?
C37B C38 H38C 111.2 . . ?
C37B C38 H38D 111.2 . . ?
H38A C38 H38B 108.1 . . ?
H38C C38 H38D 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 P1 O1 K1 112.09(17) 2_656 . . . ?
K1 P1 O1 K1 -112.09(17) . . . 2_656 ?
K1 P1 C1 C2 -33.3(2) . . . . ?
K1 P1 C1 C2 43.2(2) 2_656 . . . ?
K1 P1 C1 C6 -127.00(16) 2_656 . . . ?
K1 P1 C1 C6 156.50(14) . . . . ?
K1 P1 C16 C17 -73.22(19) . . . . ?
K1 P1 C16 C17 -109.71(19) 2_656 . . . ?
K1 P1 C16 C21 67.2(2) 2_656 . . . ?
K1 P1 C16 C21 103.69(18) . . . . ?
K1 O2 C31 C32 127.3(3) . . . . ?
K1 O2 C34 C33 -129.9(2) . . . . ?
K1 O3 C35 C36 -154.6(2) . . . . ?
K1 O3 C38 C37A 169.5(6) . . . . ?
K1 O3 C38 C37B 141.9(8) . . . . ?
P1 C1 C2 C3 -170.81(19) . . . . ?
P1 C1 C2 C7 7.2(4) . . . . ?
P1 C1 C6 C5 172.97(18) . . . . ?
P1 C1 C6 C13 -5.5(3) . . . . ?
P1 C16 C17 C18 179.92(18) . . . . ?
P1 C16 C17 C22 0.6(3) . . . . ?
P1 C16 C21 C20 -179.06(18) . . . . ?
P1 C16 C21 C28 -1.4(3) . . . . ?
O1 P1 C1 C2 -12.7(2) . . . . ?
O1 P1 C1 C6 177.13(17) . . . . ?
O1 P1 C16 C17 -62.4(2) . . . . ?
O1 P1 C16 C21 114.51(19) . . . . ?
O2 C31 C32 C33 17.2(4) . . . . ?
O3 C35 C36 C37A 6.1(6) . . . . ?
O3 C35 C36 C37B 32.3(9) . . . . ?
C1 P1 O1 K1 112.58(10) . . . 2_656 ?
C1 P1 O1 K1 -135.33(15) . . . . ?
C1 P1 C16 C17 52.0(2) . . . . ?
C1 P1 C16 C21 -131.10(19) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C7 C8 128.1(3) . . . . ?
C1 C2 C7 C9 -108.1(3) . . . . ?
C1 C6 C13 C14 -117.3(3) . . . . ?
C1 C6 C13 C15 115.9(3) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C1 C6 C13 -176.5(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C10 177.7(2) . . . . ?
C3 C2 C7 C8 -53.8(3) . . . . ?
C3 C2 C7 C9 70.0(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C10 C11 56.7(3) . . . . ?
C3 C4 C10 C12 -67.8(3) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
C4 C5 C6 C13 176.5(2) . . . . ?
C5 C4 C10 C11 -126.3(3) . . . . ?
C5 C4 C10 C12 109.3(3) . . . . ?
C5 C6 C13 C14 64.3(3) . . . . ?
C5 C6 C13 C15 -62.6(3) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C1 C2 C7 177.3(2) . . . . ?
C7 C2 C3 C4 -178.7(2) . . . . ?
C10 C4 C5 C6 -176.5(2) . . . . ?
C16 P1 O1 K1 -139.38(9) . . . 2_656 ?
C16 P1 O1 K1 -27.29(18) . . . . ?
C16 P1 C1 C2 -122.4(2) . . . . ?
C16 P1 C1 C6 67.4(2) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C16 C17 C22 C23 -112.3(3) . . . . ?
C16 C17 C22 C24 123.9(2) . . . . ?
C16 C21 C28 C29 136.1(3) . . . . ?
C16 C21 C28 C30 -99.3(3) . . . . ?
C17 C16 C21 C20 -2.0(3) . . . . ?
C17 C16 C21 C28 175.7(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C18 C19 C25 178.1(2) . . . . ?
C18 C17 C22 C23 68.3(3) . . . . ?
C18 C17 C22 C24 -55.5(3) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C18 C19 C25 C26 -103.6(3) . . . . ?
C18 C19 C25 C27 21.1(3) . . . . ?
C19 C20 C21 C16 -0.3(4) . . . . ?
C19 C20 C21 C28 -178.0(2) . . . . ?
C20 C19 C25 C26 74.8(3) . . . . ?
C20 C19 C25 C27 -160.5(2) . . . . ?
C20 C21 C28 C29 -46.1(3) . . . . ?
C20 C21 C28 C30 78.4(3) . . . . ?
C21 C16 C17 C18 3.0(3) . . . . ?
C21 C16 C17 C22 -176.4(2) . . . . ?
C22 C17 C18 C19 177.5(2) . . . . ?
C25 C19 C20 C21 -177.1(2) . . . . ?
C31 O2 C34 C33 37.5(4) . . . . ?
C31 C32 C33 C34 5.1(4) . . . . ?
C32 C33 C34 O2 -25.7(4) . . . . ?
C34 O2 C31 C32 -34.2(4) . . . . ?
C35 O3 C38 C37A 22.2(7) . . . . ?
C35 O3 C38 C37B -5.3(9) . . . . ?
C35 C36 C37A C38 6.4(8) . . . . ?
C35 C36 C37B C38 -36.2(14) . . . . ?
C36 C37A C38 O3 -17.1(9) . . . . ?
C36 C37B C38 O3 27.2(14) . . . . ?
C38 O3 C35 C36 -17.1(4) . . . . ?

_olex2_date_sample_data_collection 2023-11-13
_olex2_date_sample_submission    2023-11-10
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn00506_0m
_database_code_depnum_ccdc_archive 'CCDC 2330425'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H88 Cs4 O4 P4, 0.5(C6 H14)'
_chemical_formula_sum            'C75 H95 Cs4 O4 P4'
_chemical_formula_weight         1716.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.406(7)
_cell_length_b                   20.260(4)
_cell_length_c                   28.672(5)
_cell_angle_alpha                90
_cell_angle_beta                 127.598(4)
_cell_angle_gamma                90
_cell_volume                     16295(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.202
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0586 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8955.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             6856
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            106530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13750
_reflns_number_total             20200
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.483
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         20200
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+56.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C10B \\sim P1-C10A
 with sigma of 0.02
 C10B-C11B \\sim C10A-C11A
 with sigma of 0.02
 C10B-C15B \\sim C10A-C15A
 with sigma of 0.02
 C11B-C12B \\sim C11A-C12A
 with sigma of 0.02
 C11B-C16B \\sim C11A-C16A
 with sigma of 0.02
 C12B-C13B \\sim C12A-C13A
 with sigma of 0.02
 C13B-C14B \\sim C13A-C14A
 with sigma of 0.02
 C13B-C17B \\sim C13A-C17A
 with sigma of 0.02
 C14B-C15B \\sim C14A-C15A
 with sigma of 0.02
 C15B-C18B \\sim C15A-C18A
 with sigma of 0.02
 P1-C11B \\sim P1-C11A
 with sigma of 0.04
 P1-C15B \\sim P1-C15A
 with sigma of 0.04
 C10B-C12B \\sim C10A-C12A
 with sigma of 0.04
 C10B-C14B \\sim C10A-C14A
 with sigma of 0.04
 C10B-C16B \\sim C10A-C16A
 with sigma of 0.04
 C10B-C18B \\sim C10A-C18A
 with sigma of 0.04
 C11B-C13B \\sim C11A-C13A
 with sigma of 0.04
 C11B-C15B \\sim C11A-C15A
 with sigma of 0.04
 C12B-C14B \\sim C12A-C14A
 with sigma of 0.04
 C12B-C16B \\sim C12A-C16A
 with sigma of 0.04
 C12B-C17B \\sim C12A-C17A
 with sigma of 0.04
 C13B-C15B \\sim C13A-C15A
 with sigma of 0.04
 C14B-C17B \\sim C14A-C17A
 with sigma of 0.04
 C14B-C18B \\sim C14A-C18A
 with sigma of 0.04
 C73A-C74A \\sim C73B-C74B
 with sigma of 0.02
 C74A-C75A \\sim C74B-C75B
 with sigma of 0.02
 C75A-C75A_$1 \\sim C75B-C75B_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C73B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73A) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74B)=Sof(H74C)=Sof(H74D)=
 Sof(C75B)=Sof(H75C)=Sof(H75D)=1-FVAR(2)
 Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74A)=Sof(H74A)=Sof(H74B)=
 Sof(C75A)=Sof(H75A)=Sof(H75B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C74A(H74A,H74B), C74B(H74C,H74D), C75A(H75A,H75B), C75B(H75C,H75D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12A(H12A), C12B(H12B), C14A(H14A), C14B(H14B), C21(H21),
 C23(H23), C30(H30), C32(H32), C39(H39), C41(H41), C48(H48), C50(H50), C57(H57),
  C59(H59), C66(H66), C68(H68)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16A(H16A,H16B,H16C),
 C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C18A(H18A,
 H18B,H18C), C18B(H18D,H18E,H18F), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C73A(H73A,H73B,H73C), C73B(H73D,H73E,H73F)
;
_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
Cs1 Cs 0.22294(2) 0.41608(2) 0.30570(2) 0.02946(8) Uani 1 1 d . . . . .
Cs2 Cs 0.29922(2) 0.55197(2) 0.28260(2) 0.02953(8) Uani 1 1 d . . . . .
Cs3 Cs 0.19084(2) 0.68466(2) 0.16216(2) 0.02847(7) Uani 1 1 d . . . . .
Cs4 Cs 0.25973(2) 0.32804(2) 0.21567(2) 0.02791(7) Uani 1 1 d . . . . .
P1 P 0.19397(5) 0.22017(6) 0.28575(5) 0.0306(3) Uani 1 1 d D . . . .
P2 P 0.19734(4) 0.63329(6) 0.28297(5) 0.0259(2) Uani 1 1 d . . . . .
P3 P 0.20110(5) 0.50166(6) 0.14658(5) 0.0291(3) Uani 1 1 d . . . . .
P4 P 0.35166(5) 0.36153(7) 0.37653(6) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.21564(12) 0.27433(15) 0.27000(14) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.24197(12) 0.66113(16) 0.29094(14) 0.0315(7) Uani 1 1 d . . . . .
O3 O 0.20927(13) 0.45624(16) 0.19572(14) 0.0342(8) Uani 1 1 d . . . . .
O4 O 0.32114(13) 0.41602(18) 0.33070(16) 0.0427(9) Uani 1 1 d . . . . .
C1 C 0.13945(16) 0.1836(2) 0.2178(2) 0.0277(10) Uani 1 1 d . . . . .
C2 C 0.12536(17) 0.1905(2) 0.1602(2) 0.0291(10) Uani 1 1 d . . . . .
C3 C 0.08624(18) 0.1561(2) 0.1141(2) 0.0352(11) Uani 1 1 d . . . . .
H3 H 0.077520 0.161328 0.075767 0.042 Uiso 1 1 calc R U . . .
C4 C 0.05905(19) 0.1141(3) 0.1217(2) 0.0398(13) Uani 1 1 d . . . . .
C5 C 0.07364(19) 0.1058(3) 0.1779(2) 0.0402(13) Uani 1 1 d . . . . .
H5 H 0.055971 0.077039 0.184191 0.048 Uiso 1 1 calc R U . . .
C6 C 0.11346(18) 0.1380(2) 0.2262(2) 0.0340(11) Uani 1 1 d . . . . .
C7 C 0.15167(18) 0.2333(2) 0.1455(2) 0.0323(11) Uani 1 1 d . . . . .
H7A H 0.184723 0.218080 0.167780 0.048 Uiso 1 1 calc R U . . .
H7B H 0.151261 0.279193 0.155940 0.048 Uiso 1 1 calc R U . . .
H7C H 0.136100 0.230306 0.103262 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0150(2) 0.0798(3) 0.0701(3) 0.0505(15) Uani 1 1 d . . . . .
H8A H -0.013450 0.099670 0.062813 0.076 Uiso 1 1 calc R U . . .
H8B H 0.016286 0.032814 0.079106 0.076 Uiso 1 1 calc R U . . .
H8C H 0.013466 0.084756 0.035021 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1268(2) 0.1223(3) 0.2861(2) 0.0421(13) Uani 1 1 d . . . . .
H9A H 0.114638 0.078532 0.285195 0.063 Uiso 1 1 calc R U . . .
H9B H 0.112909 0.155470 0.296425 0.063 Uiso 1 1 calc R U . . .
H9C H 0.161607 0.122777 0.315461 0.063 Uiso 1 1 calc R U . . .
C10A C 0.1637(8) 0.2713(12) 0.3097(8) 0.036(4) Uani 0.56(4) 1 d D U P A 1
C10B C 0.1657(9) 0.2605(13) 0.3153(8) 0.026(4) Uani 0.44(4) 1 d D . P A 2
C11A C 0.1268(8) 0.3165(12) 0.2723(9) 0.032(3) Uani 0.56(4) 1 d D U P A 1
C11B C 0.1300(10) 0.3081(14) 0.2826(9) 0.028(4) Uani 0.44(4) 1 d D . P A 2
C12A C 0.1040(8) 0.3527(11) 0.2903(10) 0.042(3) Uani 0.56(4) 1 d D . P A 1
H12A H 0.079366 0.382952 0.264040 0.051 Uiso 0.56(4) 1 calc R U P A 1
C12B C 0.1121(9) 0.3429(12) 0.3071(10) 0.030(4) Uani 0.44(4) 1 d D U P A 2
H12B H 0.088938 0.376713 0.285720 0.036 Uiso 0.44(4) 1 calc R U P A 2
C13A C 0.1180(8) 0.3437(11) 0.3479(10) 0.045(4) Uani 0.56(4) 1 d D . P A 1
C13B C 0.1297(9) 0.3260(12) 0.3652(9) 0.039(4) Uani 0.44(4) 1 d D U P A 2
C14A C 0.1535(8) 0.2991(12) 0.3845(8) 0.049(4) Uani 0.56(4) 1 d D U P A 1
H14A H 0.162971 0.292838 0.423136 0.059 Uiso 0.56(4) 1 calc R U P A 1
C14B C 0.1646(8) 0.2793(13) 0.3962(8) 0.037(4) Uani 0.44(4) 1 d D . P A 2
H14B H 0.175363 0.268817 0.434837 0.044 Uiso 0.44(4) 1 calc R U P A 2
C15A C 0.1760(8) 0.2628(14) 0.3665(7) 0.041(4) Uani 0.56(4) 1 d D . P A 1
C15B C 0.1849(11) 0.2467(14) 0.3745(9) 0.035(4) Uani 0.44(4) 1 d D . P A 2
C16A C 0.1083(11) 0.3286(16) 0.2087(9) 0.038(4) Uani 0.56(4) 1 d D . P A 1
H16A H 0.135350 0.332335 0.207557 0.057 Uiso 0.56(4) 1 calc R U P A 1
H16B H 0.089742 0.369565 0.193984 0.057 Uiso 0.56(4) 1 calc R U P A 1
H16C H 0.088019 0.291607 0.183845 0.057 Uiso 0.56(4) 1 calc R U P A 1
C16B C 0.1096(12) 0.3278(17) 0.2194(10) 0.024(4) Uani 0.44(4) 1 d D . P A 2
H16D H 0.135006 0.326545 0.215150 0.036 Uiso 0.44(4) 1 calc R U P A 2
H16E H 0.096469 0.372542 0.211361 0.036 Uiso 0.44(4) 1 calc R U P A 2
H16F H 0.084295 0.296851 0.191556 0.036 Uiso 0.44(4) 1 calc R U P A 2
C17A C 0.0917(9) 0.3852(14) 0.3656(12) 0.064(5) Uani 0.56(4) 1 d D . P A 1
H17A H 0.081587 0.356308 0.383589 0.096 Uiso 0.56(4) 1 calc R U P A 1
H17B H 0.063632 0.406138 0.330477 0.096 Uiso 0.56(4) 1 calc R U P A 1
H17C H 0.113181 0.419237 0.393876 0.096 Uiso 0.56(4) 1 calc R U P A 1
C17B C 0.1055(10) 0.3614(16) 0.3879(12) 0.058(6) Uani 0.44(4) 1 d D . P A 2
H17D H 0.123325 0.401559 0.408900 0.086 Uiso 0.44(4) 1 calc R U P A 2
H17E H 0.104942 0.332115 0.414650 0.086 Uiso 0.44(4) 1 calc R U P A 2
H17F H 0.072794 0.373064 0.354529 0.086 Uiso 0.44(4) 1 calc R U P A 2
C18A C 0.2138(8) 0.2158(15) 0.4117(8) 0.050(4) Uani 0.56(4) 1 d D . P A 1
H18A H 0.198759 0.175927 0.412845 0.075 Uiso 0.56(4) 1 calc R U P A 1
H18B H 0.232833 0.236995 0.450432 0.075 Uiso 0.56(4) 1 calc R U P A 1
H18C H 0.234556 0.203854 0.401093 0.075 Uiso 0.56(4) 1 calc R U P A 1
C18B C 0.2226(11) 0.1965(14) 0.4110(10) 0.043(5) Uani 0.44(4) 1 d D . P A 2
H18D H 0.208035 0.152681 0.402561 0.064 Uiso 0.44(4) 1 calc R U P A 2
H18E H 0.239696 0.206780 0.452769 0.064 Uiso 0.44(4) 1 calc R U P A 2
H18F H 0.245084 0.196848 0.401708 0.064 Uiso 0.44(4) 1 calc R U P A 2
C19 C 0.21509(17) 0.5811(2) 0.34754(19) 0.0249(9) Uani 1 1 d . . . . .
C20 C 0.26186(17) 0.5625(2) 0.3953(2) 0.0286(10) Uani 1 1 d . . . . .
C21 C 0.26887(18) 0.5139(2) 0.4348(2) 0.0302(11) Uani 1 1 d . . . . .
H21 H 0.300580 0.501206 0.466089 0.036 Uiso 1 1 calc R U . . .
C22 C 0.23203(18) 0.4837(2) 0.4301(2) 0.0296(10) Uani 1 1 d . . . . .
C23 C 0.18590(18) 0.5027(2) 0.3835(2) 0.0302(10) Uani 1 1 d . . . . .
H23 H 0.159765 0.482990 0.379655 0.036 Uiso 1 1 calc R U . . .
C24 C 0.17695(17) 0.5495(2) 0.3425(2) 0.0276(10) Uani 1 1 d . . . . .
C25 C 0.30636(17) 0.5930(3) 0.4087(2) 0.0341(11) Uani 1 1 d . . . . .
H25A H 0.327941 0.557984 0.414412 0.051 Uiso 1 1 calc R U . . .
H25B H 0.322237 0.619635 0.444560 0.051 Uiso 1 1 calc R U . . .
H25C H 0.297825 0.621139 0.375733 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2411(2) 0.4321(3) 0.4740(2) 0.0411(13) Uani 1 1 d . . . . .
H26A H 0.235154 0.388124 0.456510 0.062 Uiso 1 1 calc R U . . .
H26B H 0.219665 0.439668 0.484328 0.062 Uiso 1 1 calc R U . . .
H26C H 0.274233 0.435052 0.509488 0.062 Uiso 1 1 calc R U . . .
C27 C 0.12524(18) 0.5671(2) 0.2940(2) 0.0343(11) Uani 1 1 d . . . . .
H27A H 0.120151 0.570656 0.256469 0.051 Uiso 1 1 calc R U . . .
H27B H 0.117715 0.609360 0.303231 0.051 Uiso 1 1 calc R U . . .
H27C H 0.104489 0.532581 0.291109 0.051 Uiso 1 1 calc R U . . .
C28 C 0.17115(18) 0.7062(2) 0.2948(2) 0.0313(11) Uani 1 1 d . . . . .
C29 C 0.1247(2) 0.7272(2) 0.2479(2) 0.0393(12) Uani 1 1 d . . . . .
C30 C 0.1051(2) 0.7831(3) 0.2560(3) 0.0541(16) Uani 1 1 d . . . . .
H30 H 0.073826 0.796952 0.224410 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1297(3) 0.8177(3) 0.3075(3) 0.0571(17) Uani 1 1 d . . . . .
C32 C 0.1758(2) 0.7977(2) 0.3522(3) 0.0464(14) Uani 1 1 d . . . . .
H32 H 0.193637 0.821995 0.387901 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1972(2) 0.7434(2) 0.3470(2) 0.0347(11) Uani 1 1 d . . . . .
C34 C 0.0937(2) 0.6931(3) 0.1885(2) 0.0523(16) Uani 1 1 d . . . . .
H34A H 0.087814 0.723298 0.157960 0.078 Uiso 1 1 calc R U . . .
H34B H 0.063239 0.680627 0.179796 0.078 Uiso 1 1 calc R U . . .
H34C H 0.109951 0.653517 0.189304 0.078 Uiso 1 1 calc R U . . .
C35 C 0.1057(3) 0.8755(3) 0.3150(4) 0.087(3) Uani 1 1 d . . . . .
H35A H 0.073342 0.881716 0.278431 0.131 Uiso 1 1 calc R U . . .
H35B H 0.124240 0.915897 0.324001 0.131 Uiso 1 1 calc R U . . .
H35C H 0.104120 0.865808 0.347250 0.131 Uiso 1 1 calc R U . . .
C36 C 0.2484(2) 0.7284(2) 0.3974(2) 0.0392(13) Uani 1 1 d . . . . .
H36A H 0.262725 0.766725 0.423612 0.059 Uiso 1 1 calc R U . . .
H36B H 0.266050 0.718347 0.382115 0.059 Uiso 1 1 calc R U . . .
H36C H 0.249660 0.690247 0.419405 0.059 Uiso 1 1 calc R U . . .
C37 C 0.13901(17) 0.5337(2) 0.0965(2) 0.0279(10) Uani 1 1 d . . . . .
C38 C 0.12699(18) 0.5720(2) 0.0477(2) 0.0331(11) Uani 1 1 d . . . . .
C39 C 0.0816(2) 0.5985(2) 0.0089(2) 0.0395(13) Uani 1 1 d . . . . .
H39 H 0.074355 0.623062 -0.023910 0.047 Uiso 1 1 calc R U . . .
C40 C 0.04659(19) 0.5905(2) 0.0160(2) 0.0418(13) Uani 1 1 d . . . . .
C41 C 0.05908(19) 0.5568(2) 0.0658(2) 0.0402(13) Uani 1 1 d . . . . .
H41 H 0.036193 0.552612 0.072797 0.048 Uiso 1 1 calc R U . . .
C42 C 0.10450(18) 0.5287(2) 0.1062(2) 0.0329(11) Uani 1 1 d . . . . .
C43 C 0.16249(19) 0.5850(3) 0.0361(2) 0.0375(12) Uani 1 1 d . . . . .
H43A H 0.194403 0.589874 0.073586 0.056 Uiso 1 1 calc R U . . .
H43B H 0.153761 0.625603 0.013020 0.056 Uiso 1 1 calc R U . . .
H43C H 0.162377 0.547902 0.014046 0.056 Uiso 1 1 calc R U . . .
C44 C -0.0034(2) 0.6165(3) -0.0290(3) 0.0621(19) Uani 1 1 d . . . . .
H44A H -0.003758 0.646058 -0.056324 0.093 Uiso 1 1 calc R U . . .
H44B H -0.013573 0.640783 -0.008863 0.093 Uiso 1 1 calc R U . . .
H44C H -0.025113 0.579454 -0.050873 0.093 Uiso 1 1 calc R U . . .
C45 C 0.1140(2) 0.4937(3) 0.1589(2) 0.0407(13) Uani 1 1 d . . . . .
H45A H 0.140111 0.515807 0.194991 0.061 Uiso 1 1 calc R U . . .
H45B H 0.122716 0.447738 0.159251 0.061 Uiso 1 1 calc R U . . .
H45C H 0.085170 0.494942 0.156525 0.061 Uiso 1 1 calc R U . . .
C46 C 0.19866(19) 0.4459(2) 0.0921(2) 0.0336(11) Uani 1 1 d . . . . .
C47 C 0.1613(2) 0.4008(2) 0.0556(2) 0.0360(12) Uani 1 1 d . . . . .
C48 C 0.1600(2) 0.3652(3) 0.0126(2) 0.0459(15) Uani 1 1 d . . . . .
H48 H 0.135213 0.334041 -0.011018 0.055 Uiso 1 1 calc R U . . .
C49 C 0.1931(3) 0.3740(3) 0.0038(3) 0.0557(18) Uani 1 1 d . . . . .
C50 C 0.2306(3) 0.4160(3) 0.0406(3) 0.0522(17) Uani 1 1 d . . . . .
H50 H 0.254629 0.421016 0.035592 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2345(2) 0.4517(3) 0.0855(2) 0.0421(13) Uani 1 1 d . . . . .
C52 C 0.1224(2) 0.3884(2) 0.0611(2) 0.0399(13) Uani 1 1 d . . . . .
H52A H 0.135402 0.391412 0.102530 0.060 Uiso 1 1 calc R U . . .
H52B H 0.109068 0.344259 0.046065 0.060 Uiso 1 1 calc R U . . .
H52C H 0.097204 0.421509 0.038166 0.060 Uiso 1 1 calc R U . . .
C53 C 0.1903(3) 0.3367(3) -0.0444(3) 0.079(3) Uani 1 1 d . . . . .
H53A H 0.161121 0.310104 -0.067039 0.118 Uiso 1 1 calc R U . . .
H53B H 0.218090 0.307784 -0.026561 0.118 Uiso 1 1 calc R U . . .
H53C H 0.189792 0.368331 -0.070651 0.118 Uiso 1 1 calc R U . . .
C54 C 0.2779(2) 0.4951(3) 0.1253(3) 0.0581(17) Uani 1 1 d . . . . .
H54A H 0.267651 0.540689 0.123172 0.087 Uiso 1 1 calc R U . . .
H54B H 0.297984 0.493513 0.112509 0.087 Uiso 1 1 calc R U . . .
H54C H 0.296090 0.479238 0.165947 0.087 Uiso 1 1 calc R U . . .
C55 C 0.41271(18) 0.3586(2) 0.3960(2) 0.0331(11) Uani 1 1 d . . . . .
C56 C 0.4267(2) 0.3903(3) 0.3652(2) 0.0393(12) Uani 1 1 d . . . . .
C57 C 0.4724(2) 0.3784(3) 0.3805(3) 0.0480(14) Uani 1 1 d . . . . .
H57 H 0.481653 0.401337 0.360009 0.058 Uiso 1 1 calc R U . . .
C58 C 0.5040(2) 0.3345(3) 0.4244(3) 0.0496(15) Uani 1 1 d . . . . .
C59 C 0.4893(2) 0.3021(3) 0.4531(2) 0.0456(14) Uani 1 1 d . . . . .
H59 H 0.510414 0.271381 0.483093 0.055 Uiso 1 1 calc R U . . .
C60 C 0.44519(19) 0.3125(2) 0.4401(2) 0.0389(13) Uani 1 1 d . . . . .
C61 C 0.3950(2) 0.4375(3) 0.3146(3) 0.0500(15) Uani 1 1 d . . . . .
H61A H 0.362525 0.419822 0.288841 0.075 Uiso 1 1 calc R U . . .
H61B H 0.407324 0.442728 0.292059 0.075 Uiso 1 1 calc R U . . .
H61C H 0.394702 0.480503 0.329988 0.075 Uiso 1 1 calc R U . . .
C62 C 0.5525(2) 0.3224(4) 0.4392(4) 0.076(2) Uani 1 1 d . . . . .
H62A H 0.554289 0.344910 0.410313 0.114 Uiso 1 1 calc R U . . .
H62B H 0.557233 0.274891 0.438208 0.114 Uiso 1 1 calc R U . . .
H62C H 0.577432 0.339587 0.478626 0.114 Uiso 1 1 calc R U . . .
C63 C 0.4327(2) 0.2742(3) 0.4747(3) 0.0541(16) Uani 1 1 d . . . . .
H63A H 0.400369 0.256414 0.447610 0.081 Uiso 1 1 calc R U . . .
H63B H 0.434442 0.303720 0.503058 0.081 Uiso 1 1 calc R U . . .
H63C H 0.455372 0.237808 0.495872 0.081 Uiso 1 1 calc R U . . .
C64 C 0.36670(18) 0.3942(2) 0.4476(2) 0.0334(11) Uani 1 1 d . . . . .
C65 C 0.3509(2) 0.3601(3) 0.4750(2) 0.0397(12) Uani 1 1 d . . . . .
C66 C 0.3620(2) 0.3827(3) 0.5281(2) 0.0418(13) Uani 1 1 d . . . . .
H66 H 0.350785 0.358395 0.545810 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3886(2) 0.4391(3) 0.5557(2) 0.0437(13) Uani 1 1 d . . . . .
C68 C 0.4031(2) 0.4741(3) 0.5279(2) 0.0400(12) Uani 1 1 d . . . . .
H68 H 0.420474 0.513927 0.545110 0.048 Uiso 1 1 calc R U . . .
C69 C 0.39278(18) 0.4526(2) 0.4751(2) 0.0328(11) Uani 1 1 d . . . . .
C70 C 0.3206(3) 0.2985(3) 0.4491(3) 0.0572(17) Uani 1 1 d . . . . .
H70A H 0.340916 0.260460 0.457409 0.086 Uiso 1 1 calc R U . . .
H70B H 0.296799 0.303823 0.406467 0.086 Uiso 1 1 calc R U . . .
H70C H 0.304356 0.291273 0.466768 0.086 Uiso 1 1 calc R U . . .
C71 C 0.4006(3) 0.4629(4) 0.6135(3) 0.068(2) Uani 1 1 d . . . . .
H71A H 0.373356 0.455271 0.613633 0.102 Uiso 1 1 calc R U . . .
H71B H 0.407942 0.510189 0.618137 0.102 Uiso 1 1 calc R U . . .
H71C H 0.428374 0.438635 0.646157 0.102 Uiso 1 1 calc R U . . .
C72 C 0.41131(19) 0.4939(2) 0.4488(2) 0.0374(12) Uani 1 1 d . . . . .
H72A H 0.387374 0.495263 0.405923 0.056 Uiso 1 1 calc R U . . .
H72B H 0.440800 0.474372 0.459025 0.056 Uiso 1 1 calc R U . . .
H72C H 0.417732 0.538895 0.464608 0.056 Uiso 1 1 calc R U . . .
C73A C 0.4790(8) 0.2604(13) 0.6302(8) 0.100(8) Uani 0.70(2) 1 d D U P B 1
H73A H 0.444966 0.269494 0.608952 0.150 Uiso 0.70(2) 1 calc R U P B 1
H73B H 0.482933 0.217331 0.618138 0.150 Uiso 0.70(2) 1 calc R U P B 1
H73C H 0.493113 0.294781 0.621202 0.150 Uiso 0.70(2) 1 calc R U P B 1
C73B C 0.4805(17) 0.275(2) 0.6244(14) 0.058(10) Uani 0.30(2) 1 d D U P B 2
H73D H 0.502095 0.251985 0.619111 0.086 Uiso 0.30(2) 1 calc R U P B 2
H73E H 0.468575 0.315106 0.600966 0.086 Uiso 0.30(2) 1 calc R U P B 2
H73F H 0.453582 0.245475 0.611567 0.086 Uiso 0.30(2) 1 calc R U P B 2
C74A C 0.5031(5) 0.2598(7) 0.6943(6) 0.075(5) Uani 0.70(2) 1 d D . P B 1
H74A H 0.537837 0.263385 0.714952 0.090 Uiso 0.70(2) 1 calc R U P B 1
H74B H 0.497309 0.216173 0.704470 0.090 Uiso 0.70(2) 1 calc R U P B 1
C74B C 0.5064(16) 0.291(3) 0.6874(15) 0.116(17) Uani 0.30(2) 1 d D U P B 2
H74C H 0.506441 0.339818 0.690630 0.139 Uiso 0.30(2) 1 calc R U P B 2
H74D H 0.540019 0.277261 0.708678 0.139 Uiso 0.30(2) 1 calc R U P B 2
C75A C 0.4892(5) 0.3130(11) 0.7195(5) 0.112(7) Uani 0.70(2) 1 d D . P B 1
H75A H 0.495691 0.356450 0.709960 0.134 Uiso 0.70(2) 1 calc R U P B 1
H75B H 0.454306 0.310055 0.697902 0.134 Uiso 0.70(2) 1 calc R U P B 1
C75B C 0.4886(8) 0.2622(15) 0.7197(6) 0.057(7) Uani 0.30(2) 1 d D U P B 2
H75C H 0.457259 0.283251 0.701635 0.068 Uiso 0.30(2) 1 calc R U P B 2
H75D H 0.481812 0.215216 0.707779 0.068 Uiso 0.30(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 3.006(3) . ?
Cs1 O3 2.996(3) . ?
Cs1 O4 3.092(4) . ?
Cs1 C10A 3.65(3) . ?
Cs1 C11A 3.55(3) . ?
Cs1 C11B 3.66(4) . ?
Cs1 C19 3.620(4) . ?
Cs1 C20 3.603(4) . ?
Cs1 C21 3.594(4) . ?
Cs1 C22 3.648(4) . ?
Cs1 C23 3.653(5) . ?
Cs1 C24 3.628(4) . ?
Cs2 P1 4.0109(15) 4 ?
Cs2 P2 3.9717(14) . ?
Cs2 P3 3.4329(14) . ?
Cs2 O2 3.106(3) . ?
Cs2 O3 3.229(4) . ?
Cs2 O4 2.964(4) . ?
Cs2 C1 3.444(5) 4 ?
Cs2 C2 3.515(4) 4 ?
Cs2 C3 3.874(5) 4 ?
Cs2 C6 3.690(5) 4 ?
Cs3 P1 3.4568(16) 4 ?
Cs3 P2 3.4874(13) . ?
Cs3 P3 3.7782(14) . ?
Cs3 P4 3.7812(16) 4 ?
Cs3 O1 3.192(3) 4 ?
Cs3 O2 2.997(3) . ?
Cs3 C37 3.471(4) . ?
Cs3 C38 3.469(5) . ?
Cs3 C70 3.754(6) 4 ?
Cs4 P3 3.9482(14) . ?
Cs4 P4 3.7428(15) . ?
Cs4 O1 3.003(3) . ?
Cs4 O2 3.385(3) 4_545 ?
Cs4 O3 3.003(3) . ?
Cs4 O4 3.167(4) . ?
Cs4 C28 3.615(5) 4_545 ?
Cs4 C32 3.845(6) 4_545 ?
Cs4 C33 3.440(5) 4_545 ?
Cs4 C36 3.680(5) 4_545 ?
Cs4 C46 3.685(4) . ?
P1 O1 1.555(3) . ?
P1 C1 1.865(5) . ?
P1 C10A 1.894(10) . ?
P1 C10B 1.851(11) . ?
P2 O2 1.558(3) . ?
P2 C19 1.876(4) . ?
P2 C28 1.882(5) . ?
P3 O3 1.555(3) . ?
P3 C37 1.861(5) . ?
P3 C46 1.887(5) . ?
P4 O4 1.543(4) . ?
P4 C55 1.875(5) . ?
P4 C64 1.884(5) . ?
C1 C2 1.411(7) . ?
C1 C6 1.425(7) . ?
C2 C3 1.385(7) . ?
C2 C7 1.509(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(8) . ?
C4 C5 1.369(8) . ?
C4 C8 1.512(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 C9 1.510(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A C11A 1.409(12) . ?
C10A C15A 1.418(11) . ?
C10B C11B 1.400(12) . ?
C10B C15B 1.418(12) . ?
C11A C12A 1.400(11) . ?
C11A C16A 1.537(12) . ?
C11B C12B 1.392(12) . ?
C11B C16B 1.537(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.419(13) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.419(14) . ?
C13A C14A 1.373(15) . ?
C13A C17A 1.552(12) . ?
C13B C14B 1.368(16) . ?
C13B C17B 1.534(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.392(13) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.372(14) . ?
C15A C18A 1.504(14) . ?
C15B C18B 1.488(15) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.412(7) . ?
C19 C24 1.420(6) . ?
C20 C21 1.404(6) . ?
C20 C25 1.508(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(7) . ?
C22 C23 1.392(7) . ?
C22 C26 1.512(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 C27 1.518(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.413(7) . ?
C28 C33 1.403(7) . ?
C29 C30 1.418(8) . ?
C29 C34 1.517(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.365(9) . ?
C31 C32 1.385(9) . ?
C31 C35 1.538(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(7) . ?
C33 C36 1.506(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.418(7) . ?
C37 C42 1.413(7) . ?
C38 C39 1.387(7) . ?
C38 C43 1.508(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(8) . ?
C40 C41 1.390(8) . ?
C40 C44 1.511(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.407(7) . ?
C42 C45 1.508(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.410(7) . ?
C46 C51 1.396(7) . ?
C47 C48 1.407(7) . ?
C47 C52 1.500(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.352(9) . ?
C49 C50 1.374(10) . ?
C49 C53 1.524(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.410(8) . ?
C51 C54 1.515(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.404(7) . ?
C55 C60 1.421(7) . ?
C56 C57 1.416(8) . ?
C56 C61 1.515(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(8) . ?
C58 C59 1.378(9) . ?
C58 C62 1.518(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(8) . ?
C60 C63 1.521(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.395(7) . ?
C64 C69 1.410(7) . ?
C65 C66 1.395(7) . ?
C65 C70 1.513(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(8) . ?
C67 C68 1.379(8) . ?
C67 C71 1.516(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(7) . ?
C69 C72 1.516(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C73A C74A 1.481(15) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C73B C74B 1.48(2) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74A C75A 1.535(16) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.52(2) . ?
C75A C75A 1.42(2) 2_656 ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75B C75B 1.40(2) 2_656 ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 O4 85.96(9) . . ?
O1 Cs1 C10A 46.44(18) . . ?
O1 Cs1 C11A 59.7(2) . . ?
O1 Cs1 C11B 59.1(3) . . ?
O1 Cs1 C19 170.79(10) . . ?
O1 Cs1 C20 160.97(10) . . ?
O1 Cs1 C21 140.17(9) . . ?
O1 Cs1 C22 129.04(9) . . ?
O1 Cs1 C23 132.71(9) . . ?
O1 Cs1 C24 148.20(10) . . ?
O3 Cs1 O1 88.62(9) . . ?
O3 Cs1 O4 71.39(10) . . ?
O3 Cs1 C10A 121.6(3) . . ?
O3 Cs1 C11A 111.0(3) . . ?
O3 Cs1 C11B 114.9(3) . . ?
O3 Cs1 C19 95.87(9) . . ?
O3 Cs1 C20 105.83(10) . . ?
O3 Cs1 C21 127.95(10) . . ?
O3 Cs1 C22 142.03(9) . . ?
O3 Cs1 C23 128.66(10) . . ?
O3 Cs1 C24 106.89(10) . . ?
O4 Cs1 C10A 125.4(2) . . ?
O4 Cs1 C11A 145.1(2) . . ?
O4 Cs1 C11B 143.3(3) . . ?
O4 Cs1 C19 103.09(10) . . ?
O4 Cs1 C20 87.03(10) . . ?
O4 Cs1 C21 91.32(11) . . ?
O4 Cs1 C22 110.95(11) . . ?
O4 Cs1 C23 129.09(10) . . ?
O4 Cs1 C24 124.99(10) . . ?
C10A Cs1 C22 88.9(2) . . ?
C10A Cs1 C23 86.54(19) . . ?
C11A Cs1 C10A 22.5(2) . . ?
C11A Cs1 C19 111.1(2) . . ?
C11A Cs1 C20 123.2(2) . . ?
C11A Cs1 C21 110.4(3) . . ?
C11A Cs1 C22 88.6(3) . . ?
C11A Cs1 C23 78.2(2) . . ?
C11A Cs1 C24 88.6(2) . . ?
C19 Cs1 C10A 124.79(18) . . ?
C19 Cs1 C11B 111.7(3) . . ?
C19 Cs1 C22 46.18(10) . . ?
C19 Cs1 C23 39.22(10) . . ?
C19 Cs1 C24 22.59(10) . . ?
C20 Cs1 C10A 128.1(2) . . ?
C20 Cs1 C11B 122.1(3) . . ?
C20 Cs1 C19 22.54(10) . . ?
C20 Cs1 C22 39.29(10) . . ?
C20 Cs1 C23 44.99(11) . . ?
C20 Cs1 C24 39.07(11) . . ?
C21 Cs1 C10A 108.6(2) . . ?
C21 Cs1 C11B 107.9(3) . . ?
C21 Cs1 C19 39.44(10) . . ?
C21 Cs1 C20 22.49(10) . . ?
C21 Cs1 C22 21.81(11) . . ?
C21 Cs1 C23 38.01(11) . . ?
C21 Cs1 C24 44.90(11) . . ?
C22 Cs1 C11B 86.3(3) . . ?
C22 Cs1 C23 21.98(11) . . ?
C23 Cs1 C11B 77.3(3) . . ?
C24 Cs1 C10A 102.80(18) . . ?
C24 Cs1 C11B 89.1(3) . . ?
C24 Cs1 C22 39.05(10) . . ?
C24 Cs1 C23 22.00(10) . . ?
Cs1 Cs2 Cs3 101.349(18) . . ?
P1 Cs2 Cs1 150.89(2) 4 . ?
P1 Cs2 Cs3 49.67(2) 4 . ?
P2 Cs2 Cs1 66.25(2) . . ?
P2 Cs2 Cs3 50.37(2) . . ?
P2 Cs2 P1 88.53(3) . 4 ?
P3 Cs2 Cs1 71.39(3) . . ?
P3 Cs2 Cs3 58.22(2) . . ?
P3 Cs2 P1 91.04(3) . 4 ?
P3 Cs2 P2 80.50(3) . . ?
P3 Cs2 C1 115.41(8) . 4 ?
P3 Cs2 C2 136.15(8) . 4 ?
P3 Cs2 C3 153.09(8) . 4 ?
P3 Cs2 C6 111.84(8) . 4 ?
O2 Cs2 Cs1 86.66(6) . . ?
O2 Cs2 Cs3 45.34(6) . . ?
O2 Cs2 P1 70.69(6) . 4 ?
O2 Cs2 P2 21.25(6) . . ?
O2 Cs2 P3 92.48(6) . . ?
O2 Cs2 O3 95.98(9) . . ?
O2 Cs2 C1 83.76(10) . 4 ?
O2 Cs2 C2 75.01(10) . 4 ?
O2 Cs2 C3 88.93(10) . 4 ?
O2 Cs2 C6 106.41(10) . 4 ?
O3 Cs2 Cs1 45.47(6) . . ?
O3 Cs2 Cs3 76.95(6) . . ?
O3 Cs2 P1 117.28(6) . 4 ?
O3 Cs2 P2 77.37(6) . . ?
O3 Cs2 P3 26.77(6) . . ?
O3 Cs2 C1 142.14(10) . 4 ?
O3 Cs2 C2 161.87(9) . 4 ?
O3 Cs2 C3 175.08(10) . 4 ?
O3 Cs2 C6 134.76(10) . 4 ?
O4 Cs2 Cs1 47.60(8) . . ?
O4 Cs2 Cs3 145.52(7) . . ?
O4 Cs2 P1 160.08(8) . 4 ?
O4 Cs2 P2 111.38(8) . . ?
O4 Cs2 P3 92.80(8) . . ?
O4 Cs2 O2 128.59(9) . . ?
O4 Cs2 O3 69.87(9) . . ?
O4 Cs2 C1 137.28(11) . 4 ?
O4 Cs2 C2 128.05(11) . 4 ?
O4 Cs2 C3 107.19(10) . 4 ?
O4 Cs2 C6 118.57(11) . 4 ?
C1 Cs2 Cs1 168.44(8) 4 . ?
C1 Cs2 Cs3 76.32(8) 4 . ?
C1 Cs2 P1 27.66(8) 4 4 ?
C1 Cs2 P2 104.74(8) 4 . ?
C1 Cs2 C2 23.36(11) 4 4 ?
C1 Cs2 C3 38.08(11) 4 4 ?
C1 Cs2 C6 22.71(10) 4 4 ?
C2 Cs2 Cs1 146.30(8) 4 . ?
C2 Cs2 Cs3 85.73(8) 4 . ?
C2 Cs2 P1 45.12(8) 4 4 ?
C2 Cs2 P2 95.76(8) 4 . ?
C2 Cs2 C3 20.87(10) 4 4 ?
C2 Cs2 C6 39.18(11) 4 4 ?
C3 Cs2 Cs1 135.50(8) 4 . ?
C3 Cs2 Cs3 106.53(8) 4 . ?
C3 Cs2 P1 64.14(8) 4 4 ?
C3 Cs2 P2 107.51(8) 4 . ?
C6 Cs2 Cs1 166.11(8) 4 . ?
C6 Cs2 Cs3 91.42(8) 4 . ?
C6 Cs2 P1 42.49(8) 4 4 ?
C6 Cs2 P2 127.21(8) 4 . ?
C6 Cs2 C3 42.69(11) 4 4 ?
Cs2 Cs3 Cs1 106.212(16) . 4 ?
Cs4 Cs3 Cs1 47.253(10) 4 4 ?
Cs4 Cs3 Cs2 92.987(15) 4 . ?
P1 Cs3 Cs1 49.11(2) 4 4 ?
P1 Cs3 Cs2 62.20(2) 4 . ?
P1 Cs3 Cs4 72.70(2) 4 4 ?
P1 Cs3 P2 106.71(3) 4 . ?
P1 Cs3 P3 94.71(3) 4 . ?
P1 Cs3 P4 94.75(3) 4 4 ?
P1 Cs3 C37 120.77(8) 4 . ?
P1 Cs3 C38 117.51(9) 4 . ?
P1 Cs3 C70 74.10(11) 4 4 ?
P2 Cs3 Cs1 113.88(2) . 4 ?
P2 Cs3 Cs2 61.30(2) . . ?
P2 Cs3 Cs4 67.78(2) . 4 ?
P2 Cs3 P3 82.63(3) . . ?
P2 Cs3 P4 110.34(3) . 4 ?
P2 Cs3 C70 159.29(9) . 4 ?
P3 Cs3 Cs1 142.47(2) . 4 ?
P3 Cs3 Cs2 50.57(2) . . ?
P3 Cs3 Cs4 141.89(2) . 4 ?
P3 Cs3 P4 160.90(3) . 4 ?
P4 Cs3 Cs1 45.92(3) 4 4 ?
P4 Cs3 Cs2 147.84(2) 4 . ?
P4 Cs3 Cs4 57.10(2) 4 4 ?
O1 Cs3 Cs1 29.19(6) 4 4 ?
O1 Cs3 Cs2 77.05(6) 4 . ?
O1 Cs3 Cs4 47.33(5) 4 4 ?
O1 Cs3 P1 26.67(6) 4 4 ?
O1 Cs3 P2 98.59(6) 4 . ?
O1 Cs3 P3 119.45(6) 4 . ?
O1 Cs3 P4 73.66(6) 4 4 ?
O1 Cs3 C37 147.19(10) 4 . ?
O1 Cs3 C38 141.80(11) 4 . ?
O1 Cs3 C70 72.66(13) 4 4 ?
O2 Cs3 Cs1 94.29(6) . 4 ?
O2 Cs3 Cs2 47.50(6) . . ?
O2 Cs3 Cs4 55.18(6) . 4 ?
O2 Cs3 P1 80.45(7) . 4 ?
O2 Cs3 P2 26.44(7) . . ?
O2 Cs3 P3 87.72(7) . . ?
O2 Cs3 P4 110.20(7) . 4 ?
O2 Cs3 O1 73.59(8) . 4 ?
O2 Cs3 C37 104.50(10) . . ?
O2 Cs3 C38 128.02(10) . . ?
O2 Cs3 C70 144.67(13) . 4 ?
C37 Cs3 Cs1 157.10(8) . 4 ?
C37 Cs3 Cs2 78.34(8) . . ?
C37 Cs3 Cs4 155.60(8) . 4 ?
C37 Cs3 P2 88.20(8) . . ?
C37 Cs3 P3 29.36(8) . . ?
C37 Cs3 P4 133.77(8) . 4 ?
C37 Cs3 C70 109.45(13) . 4 ?
C38 Cs3 Cs1 135.42(9) . 4 ?
C38 Cs3 Cs2 95.61(8) . . ?
C38 Cs3 Cs4 169.00(9) . 4 ?
C38 Cs3 P2 110.68(9) . . ?
C38 Cs3 P3 45.32(8) . . ?
C38 Cs3 P4 115.65(8) . 4 ?
C38 Cs3 C37 23.59(11) . . ?
C38 Cs3 C70 85.99(13) . 4 ?
C70 Cs3 Cs1 50.45(11) 4 4 ?
C70 Cs3 Cs2 131.40(10) 4 . ?
C70 Cs3 Cs4 93.46(10) 4 4 ?
C70 Cs3 P3 118.07(9) 4 . ?
C70 Cs3 P4 49.55(9) 4 4 ?
P3 Cs4 Cs1 69.14(2) . . ?
P4 Cs4 Cs1 59.94(3) . . ?
P4 Cs4 P3 104.62(3) . . ?
P4 Cs4 C32 108.30(11) . 4_545 ?
O1 Cs4 Cs1 48.88(6) . . ?
O1 Cs4 P3 107.61(7) . . ?
O1 Cs4 P4 76.28(7) . . ?
O1 Cs4 O2 70.72(8) . 4_545 ?
O1 Cs4 O3 88.57(9) . . ?
O1 Cs4 O4 84.70(9) . . ?
O1 Cs4 C28 112.85(10) . 4_545 ?
O1 Cs4 C32 149.47(10) . 4_545 ?
O1 Cs4 C33 128.78(10) . 4_545 ?
O1 Cs4 C36 118.20(11) . 4_545 ?
O1 Cs4 C46 123.22(11) . . ?
O2 Cs4 Cs1 119.03(5) 4_545 . ?
O2 Cs4 P3 151.15(6) 4_545 . ?
O2 Cs4 P4 102.85(6) 4_545 . ?
O2 Cs4 C28 45.83(9) 4_545 4_545 ?
O2 Cs4 C32 78.91(9) 4_545 4_545 ?
O2 Cs4 C33 58.06(10) 4_545 4_545 ?
O2 Cs4 C36 54.08(9) 4_545 4_545 ?
O2 Cs4 C46 127.83(9) 4_545 . ?
O3 Cs4 Cs1 48.68(6) . . ?
O3 Cs4 P3 20.66(6) . . ?
O3 Cs4 P4 92.69(7) . . ?
O3 Cs4 O2 149.89(9) . 4_545 ?
O3 Cs4 O4 70.26(9) . . ?
O3 Cs4 C28 158.27(10) . 4_545 ?
O3 Cs4 C32 120.65(10) . 4_545 ?
O3 Cs4 C33 137.19(10) . 4_545 ?
O3 Cs4 C36 126.11(10) . 4_545 ?
O3 Cs4 C46 47.52(9) . . ?
O4 Cs4 Cs1 49.97(7) . . ?
O4 Cs4 P3 80.67(7) . . ?
O4 Cs4 P4 24.00(7) . . ?
O4 Cs4 O2 126.72(9) . 4_545 ?
O4 Cs4 C28 113.66(11) . 4_545 ?
O4 Cs4 C32 111.99(12) . 4_545 ?
O4 Cs4 C33 125.66(12) . 4_545 ?
O4 Cs4 C36 149.48(11) . 4_545 ?
O4 Cs4 C46 105.31(10) . . ?
C28 Cs4 Cs1 150.61(8) 4_545 . ?
C28 Cs4 P3 137.90(8) 4_545 . ?
C28 Cs4 P4 95.88(8) 4_545 . ?
C28 Cs4 C32 37.62(11) 4_545 4_545 ?
C28 Cs4 C36 40.96(11) 4_545 4_545 ?
C28 Cs4 C46 113.09(11) 4_545 . ?
C32 Cs4 Cs1 159.34(9) 4_545 . ?
C32 Cs4 P3 100.46(8) 4_545 . ?
C33 Cs4 Cs1 173.18(9) 4_545 . ?
C33 Cs4 P3 116.57(8) 4_545 . ?
C33 Cs4 P4 113.87(10) 4_545 . ?
C33 Cs4 C28 22.77(11) 4_545 4_545 ?
C33 Cs4 C32 21.15(11) 4_545 4_545 ?
C33 Cs4 C36 24.13(12) 4_545 4_545 ?
C33 Cs4 C46 90.46(11) 4_545 . ?
C36 Cs4 Cs1 160.55(9) 4_545 . ?
C36 Cs4 P3 108.20(8) 4_545 . ?
C36 Cs4 P4 136.65(9) 4_545 . ?
C36 Cs4 C32 38.53(13) 4_545 4_545 ?
C36 Cs4 C46 79.84(10) 4_545 . ?
C46 Cs4 Cs1 95.84(8) . . ?
C46 Cs4 P3 28.36(7) . . ?
C46 Cs4 P4 128.78(8) . . ?
C46 Cs4 C32 78.37(12) . 4_545 ?
Cs2 P1 Cs1 144.66(4) 4_545 . ?
Cs3 P1 Cs1 90.72(3) 4_545 . ?
Cs3 P1 Cs2 68.13(2) 4_545 4_545 ?
O1 P1 Cs1 38.99(12) . . ?
O1 P1 Cs2 105.67(13) . 4_545 ?
O1 P1 Cs3 67.13(13) . 4_545 ?
O1 P1 C1 110.9(2) . . ?
O1 P1 C10A 102.0(9) . . ?
O1 P1 C10B 108.8(10) . . ?
C1 P1 Cs1 123.21(14) . . ?
C1 P1 Cs2 59.02(14) . 4_545 ?
C1 P1 Cs3 124.41(15) . 4_545 ?
C1 P1 C10A 98.1(8) . . ?
C10A P1 Cs1 64.1(9) . . ?
C10A P1 Cs2 149.0(9) . 4_545 ?
C10A P1 Cs3 137.4(8) . 4_545 ?
C10B P1 Cs1 70.4(10) . . ?
C10B P1 C1 98.5(9) . . ?
Cs2 P2 Cs4 93.74(3) . 4 ?
Cs3 P2 Cs2 68.33(2) . . ?
Cs3 P2 Cs4 62.306(19) . 4 ?
O2 P2 Cs2 46.28(13) . . ?
O2 P2 Cs3 58.93(12) . . ?
O2 P2 Cs4 48.14(13) . 4 ?
O2 P2 C19 111.1(2) . . ?
O2 P2 C28 104.9(2) . . ?
C19 P2 Cs2 90.63(14) . . ?
C19 P2 Cs3 158.07(14) . . ?
C19 P2 Cs4 128.01(14) . 4 ?
C19 P2 C28 99.8(2) . . ?
C28 P2 Cs2 150.97(16) . . ?
C28 P2 Cs3 101.75(15) . . ?
C28 P2 Cs4 58.58(15) . 4 ?
Cs2 P3 Cs3 71.22(2) . . ?
Cs2 P3 Cs4 80.60(3) . . ?
Cs3 P3 Cs4 150.92(4) . . ?
O3 P3 Cs2 69.30(13) . . ?
O3 P3 Cs3 116.85(13) . . ?
O3 P3 Cs4 42.95(13) . . ?
O3 P3 C37 112.6(2) . . ?
O3 P3 C46 106.56(19) . . ?
C37 P3 Cs2 132.31(14) . . ?
C37 P3 Cs3 66.13(13) . . ?
C37 P3 Cs4 135.24(15) . . ?
C37 P3 C46 97.7(2) . . ?
C46 P3 Cs2 128.44(17) . . ?
C46 P3 Cs3 136.59(15) . . ?
C46 P3 Cs4 68.05(14) . . ?
Cs3 P4 Cs1 89.21(3) 4_545 . ?
Cs4 P4 Cs1 62.77(2) . . ?
Cs4 P4 Cs3 64.88(2) . 4_545 ?
O4 P4 Cs1 49.98(15) . . ?
O4 P4 Cs3 118.80(15) . 4_545 ?
O4 P4 Cs4 56.60(14) . . ?
O4 P4 C55 110.9(2) . . ?
O4 P4 C64 105.0(2) . . ?
C55 P4 Cs1 160.90(16) . . ?
C55 P4 Cs3 103.71(15) . 4_545 ?
C55 P4 Cs4 109.81(16) . . ?
C55 P4 C64 100.1(2) . . ?
C64 P4 Cs1 86.12(16) . . ?
C64 P4 Cs3 116.69(16) . 4_545 ?
C64 P4 Cs4 148.87(17) . . ?
Cs1 O1 Cs3 119.63(10) . 4_545 ?
Cs4 O1 Cs1 82.33(8) . . ?
Cs4 O1 Cs3 81.25(8) . 4_545 ?
P1 O1 Cs1 122.02(17) . . ?
P1 O1 Cs3 86.20(14) . 4_545 ?
P1 O1 Cs4 155.64(18) . . ?
Cs2 O2 Cs4 134.19(11) . 4 ?
Cs3 O2 Cs2 87.16(8) . . ?
Cs3 O2 Cs4 78.20(7) . 4 ?
P2 O2 Cs2 112.46(16) . . ?
P2 O2 Cs3 94.63(14) . . ?
P2 O2 Cs4 111.82(16) . 4 ?
Cs1 O3 Cs2 84.33(8) . . ?
Cs1 O3 Cs4 82.49(8) . . ?
Cs4 O3 Cs2 100.39(10) . . ?
P3 O3 Cs1 159.32(18) . . ?
P3 O3 Cs2 83.93(15) . . ?
P3 O3 Cs4 116.39(17) . . ?
Cs1 O4 Cs4 78.37(9) . . ?
Cs2 O4 Cs1 87.34(10) . . ?
Cs2 O4 Cs4 102.70(11) . . ?
P4 O4 Cs1 107.56(18) . . ?
P4 O4 Cs2 155.5(2) . . ?
P4 O4 Cs4 99.40(17) . . ?
P1 C1 Cs2 93.32(17) . 4_545 ?
C2 C1 Cs2 81.1(3) . 4_545 ?
C2 C1 P1 125.8(4) . . ?
C2 C1 C6 117.3(4) . . ?
C6 C1 Cs2 88.4(3) . 4_545 ?
C6 C1 P1 116.4(3) . . ?
C1 C2 Cs2 75.5(3) . 4_545 ?
C1 C2 C7 123.1(4) . . ?
C3 C2 Cs2 94.4(3) . 4_545 ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C7 116.8(4) . . ?
C7 C2 Cs2 99.5(3) . 4_545 ?
Cs2 C3 H3 113.2 4_545 . ?
C2 C3 Cs2 64.8(3) . 4_545 ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(5) . . ?
C4 C3 Cs2 92.8(3) . 4_545 ?
C4 C3 H3 118.6 . . ?
C3 C4 C8 121.8(5) . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C8 121.1(5) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 Cs2 68.9(3) . 4_545 ?
C1 C6 C9 122.8(4) . . ?
C5 C6 Cs2 95.3(3) . 4_545 ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C9 117.2(5) . . ?
C9 C6 Cs2 106.5(3) . 4_545 ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10A Cs1 88.0(8) . . ?
C11A C10A Cs1 74.8(14) . . ?
C11A C10A P1 123.2(8) . . ?
C11A C10A C15A 116.3(9) . . ?
C15A C10A Cs1 110.8(17) . . ?
C15A C10A P1 120.4(9) . . ?
P1 C10B Cs1 82.7(10) . . ?
C11B C10B Cs1 71.8(17) . . ?
C11B C10B P1 121.1(10) . . ?
C11B C10B C15B 121.0(10) . . ?
C15B C10B Cs1 111(2) . . ?
C15B C10B P1 117.6(11) . . ?
C10A C11A Cs1 82.7(15) . . ?
C10A C11A C16A 122.2(10) . . ?
C12A C11A Cs1 106.1(17) . . ?
C12A C11A C10A 122.4(10) . . ?
C12A C11A C16A 115.4(10) . . ?
C16A C11A Cs1 82.8(15) . . ?
C10B C11B Cs1 86.9(18) . . ?
C10B C11B C16B 123.5(11) . . ?
C12B C11B Cs1 104(2) . . ?
C12B C11B C10B 120.9(11) . . ?
C12B C11B C16B 115.5(11) . . ?
C16B C11B Cs1 77.4(17) . . ?
C11A C12A H12A 120.3 . . ?
C11A C12A C13A 119.4(11) . . ?
C13A C12A H12A 120.3 . . ?
C11B C12B H12B 121.3 . . ?
C11B C12B C13B 117.4(12) . . ?
C13B C12B H12B 121.3 . . ?
C12A C13A C17A 117.3(12) . . ?
C14A C13A C12A 118.7(9) . . ?
C14A C13A C17A 124.0(11) . . ?
C12B C13B C17B 115.2(13) . . ?
C14B C13B C12B 120.4(10) . . ?
C14B C13B C17B 124.4(12) . . ?
C13A C14A H14A 119.1 . . ?
C13A C14A C15A 121.9(10) . . ?
C15A C14A H14A 119.1 . . ?
C13B C14B H14B 118.2 . . ?
C13B C14B C15B 123.5(12) . . ?
C15B C14B H14B 118.2 . . ?
C10A C15A C18A 123.5(10) . . ?
C14A C15A C10A 121.2(11) . . ?
C14A C15A C18A 115.3(10) . . ?
C10B C15B C18B 123.0(12) . . ?
C14B C15B C10B 116.5(12) . . ?
C14B C15B C18B 120.3(12) . . ?
Cs1 C16A H16A 48.7 . . ?
Cs1 C16A H16B 93.3 . . ?
Cs1 C16A H16C 153.9 . . ?
C11A C16A Cs1 72.8(14) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P2 C19 Cs1 103.92(16) . . ?
C20 C19 Cs1 78.1(2) . . ?
C20 C19 P2 126.6(4) . . ?
C20 C19 C24 117.3(4) . . ?
C24 C19 Cs1 79.0(2) . . ?
C24 C19 P2 115.3(3) . . ?
C19 C20 Cs1 79.4(2) . . ?
C19 C20 C25 124.3(4) . . ?
C21 C20 Cs1 78.4(3) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 C25 116.1(4) . . ?
C25 C20 Cs1 113.8(3) . . ?
Cs1 C21 H21 110.9 . . ?
C20 C21 Cs1 79.1(3) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 Cs1 81.3(3) . . ?
C22 C21 C20 123.0(5) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 Cs1 76.9(3) . . ?
C21 C22 C23 117.4(4) . . ?
C21 C22 C26 121.4(5) . . ?
C23 C22 Cs1 79.2(3) . . ?
C23 C22 C26 121.2(5) . . ?
C26 C22 Cs1 113.6(3) . . ?
Cs1 C23 H23 114.5 . . ?
C22 C23 Cs1 78.8(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 Cs1 78.0(3) . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 Cs1 78.4(2) . . ?
C19 C24 C27 121.9(4) . . ?
C23 C24 Cs1 80.0(3) . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 C27 117.4(4) . . ?
C27 C24 Cs1 114.4(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 Cs4 95.05(18) . 4 ?
C29 C28 Cs4 99.8(3) . 4 ?
C29 C28 P2 118.7(4) . . ?
C33 C28 Cs4 71.6(3) . 4 ?
C33 C28 P2 122.5(4) . . ?
C33 C28 C29 118.7(5) . . ?
C28 C29 C30 119.0(5) . . ?
C28 C29 C34 123.9(5) . . ?
C30 C29 C34 117.1(5) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.3(6) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.7(6) . . ?
C30 C31 C35 120.0(7) . . ?
C32 C31 C35 122.3(7) . . ?
Cs4 C32 H32 104.7 4 . ?
C31 C32 Cs4 102.3(4) . 4 ?
C31 C32 H32 118.6 . . ?
C31 C32 C33 122.9(6) . . ?
C33 C32 Cs4 62.8(3) . 4 ?
C33 C32 H32 118.6 . . ?
C28 C33 Cs4 85.7(3) . 4 ?
C28 C33 C36 122.6(4) . . ?
C32 C33 Cs4 96.0(3) . 4 ?
C32 C33 C28 119.3(5) . . ?
C32 C33 C36 118.0(5) . . ?
C36 C33 Cs4 86.9(3) . 4 ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P3 C37 Cs3 84.51(15) . . ?
C38 C37 Cs3 78.1(3) . . ?
C38 C37 P3 117.0(4) . . ?
C42 C37 Cs3 101.0(3) . . ?
C42 C37 P3 125.4(4) . . ?
C42 C37 C38 117.3(4) . . ?
C37 C38 Cs3 78.3(3) . . ?
C37 C38 C43 121.6(4) . . ?
C39 C38 Cs3 105.8(3) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 C43 117.9(5) . . ?
C43 C38 Cs3 86.8(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.7(5) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 117.2(5) . . ?
C39 C40 C44 121.5(6) . . ?
C41 C40 C44 121.4(6) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(5) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C45 122.7(5) . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 C45 117.3(5) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cs1 C45 H45A 50.9 . . ?
Cs1 C45 H45B 60.5 . . ?
Cs1 C45 H45C 112.7 . . ?
C42 C45 Cs1 137.5(3) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P3 C46 Cs4 83.59(15) . . ?
C47 C46 Cs4 91.6(3) . . ?
C47 C46 P3 123.3(4) . . ?
C51 C46 Cs4 97.8(3) . . ?
C51 C46 P3 118.3(4) . . ?
C51 C46 C47 118.3(5) . . ?
C46 C47 C52 122.5(4) . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 C52 117.8(5) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(6) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C50 118.7(5) . . ?
C48 C49 C53 121.2(7) . . ?
C50 C49 C53 120.1(7) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 121.9(6) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C50 119.3(6) . . ?
C46 C51 C54 122.4(5) . . ?
C50 C51 C54 118.3(5) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 P4 125.6(4) . . ?
C56 C55 C60 117.2(5) . . ?
C60 C55 P4 116.5(4) . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 C61 123.6(5) . . ?
C57 C56 C61 116.2(5) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.9(6) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C62 120.5(7) . . ?
C59 C58 C57 117.4(6) . . ?
C59 C58 C62 122.1(6) . . ?
C58 C59 H59 118.5 . . ?
C58 C59 C60 122.9(5) . . ?
C60 C59 H59 118.5 . . ?
C55 C60 C63 121.1(5) . . ?
C59 C60 C55 120.4(5) . . ?
C59 C60 C63 118.5(5) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 P4 119.4(4) . . ?
C65 C64 C69 116.9(5) . . ?
C69 C64 P4 123.7(4) . . ?
C64 C65 C66 120.7(5) . . ?
C64 C65 C70 122.7(5) . . ?
C66 C65 C70 116.6(5) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.3(5) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C71 121.9(6) . . ?
C68 C67 C66 117.2(5) . . ?
C68 C67 C71 120.9(6) . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.7(5) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C72 121.4(4) . . ?
C68 C69 C64 121.2(5) . . ?
C68 C69 C72 117.4(5) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C74A C73A H73A 109.5 . . ?
C74A C73A H73B 109.5 . . ?
C74A C73A H73C 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C74B C73B H73D 109.5 . . ?
C74B C73B H73E 109.5 . . ?
C74B C73B H73F 109.5 . . ?
C73A C74A H74A 107.8 . . ?
C73A C74A H74B 107.8 . . ?
C73A C74A C75A 118.0(14) . . ?
H74A C74A H74B 107.1 . . ?
C75A C74A H74A 107.8 . . ?
C75A C74A H74B 107.8 . . ?
C73B C74B H74C 107.7 . . ?
C73B C74B H74D 107.7 . . ?
C73B C74B C75B 118(3) . . ?
H74C C74B H74D 107.1 . . ?
C75B C74B H74C 107.7 . . ?
C75B C74B H74D 107.7 . . ?
C74A C75A H75A 107.4 . . ?
C74A C75A H75B 107.4 . . ?
C75A C75A C74A 119.6(11) 2_656 . ?
C75A C75A H75A 107.4 2_656 . ?
C75A C75A H75B 107.4 2_656 . ?
H75A C75A H75B 107.0 . . ?
C74B C75B H75C 105.3 . . ?
C74B C75B H75D 105.3 . . ?
C75B C75B C74B 128(3) 2_656 . ?
C75B C75B H75C 105.3 2_656 . ?
C75B C75B H75D 105.3 2_656 . ?
H75C C75B H75D 106.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 P1 O1 Cs3 122.88(18) . . . 4_545 ?
Cs1 P1 O1 Cs4 -178.2(6) . . . . ?
Cs1 P1 C1 Cs2 138.09(8) . . . 4_545 ?
Cs1 P1 C1 C2 56.6(5) . . . . ?
Cs1 P1 C1 C6 -132.1(3) . . . . ?
Cs1 P1 C10A C11A 70(2) . . . . ?
Cs1 P1 C10A C15A -113(2) . . . . ?
Cs1 P1 C10B C11B 64(2) . . . . ?
Cs1 P1 C10B C15B -110(3) . . . . ?
Cs1 P4 O4 Cs2 125.2(6) . . . . ?
Cs1 P4 O4 Cs4 -80.68(14) . . . . ?
Cs1 P4 C55 C56 -15.7(8) . . . . ?
Cs1 P4 C55 C60 174.2(3) . . . . ?
Cs1 P4 C64 C65 71.2(4) . . . . ?
Cs1 P4 C64 C69 -107.7(4) . . . . ?
Cs1 C10A C11A C12A -104(3) . . . . ?
Cs1 C10A C11A C16A 77(2) . . . . ?
Cs1 C10A C15A C14A 81(2) . . . . ?
Cs1 C10A C15A C18A -98(2) . . . . ?
Cs1 C10B C11B C12B -104(3) . . . . ?
Cs1 C10B C11B C16B 73(3) . . . . ?
Cs1 C10B C15B C14B 85(3) . . . . ?
Cs1 C10B C15B C18B -100(3) . . . . ?
Cs1 C11A C12A C13A -91.9(19) . . . . ?
Cs1 C11B C12B C13B -98(2) . . . . ?
Cs1 C19 C20 C21 -70.0(4) . . . . ?
Cs1 C19 C20 C25 111.7(4) . . . . ?
Cs1 C19 C24 C23 70.9(4) . . . . ?
Cs1 C19 C24 C27 -111.7(4) . . . . ?
Cs1 C20 C21 C22 -72.0(4) . . . . ?
Cs1 C21 C22 C23 -70.3(4) . . . . ?
Cs1 C21 C22 C26 109.9(4) . . . . ?
Cs1 C22 C23 C24 -68.1(4) . . . . ?
Cs1 C23 C24 C19 -70.0(4) . . . . ?
Cs1 C23 C24 C27 112.5(4) . . . . ?
Cs2 P1 O1 Cs1 179.69(12) 4_545 . . . ?
Cs2 P1 O1 Cs3 -57.43(8) 4_545 . . 4_545 ?
Cs2 P1 O1 Cs4 1.5(5) 4_545 . . . ?
Cs2 P1 C1 C2 -81.5(4) 4_545 . . . ?
Cs2 P1 C1 C6 89.8(4) 4_545 . . . ?
Cs2 P1 C10A Cs1 -162.5(6) 4_545 . . . ?
Cs2 P1 C10A C11A -92(2) 4_545 . . . ?
Cs2 P1 C10A C15A 84(2) 4_545 . . . ?
Cs2 P1 C10B Cs1 -169.5(6) 4_545 . . . ?
Cs2 P1 C10B C11B -106(2) 4_545 . . . ?
Cs2 P1 C10B C15B 81(3) 4_545 . . . ?
Cs2 P2 O2 Cs3 88.84(13) . . . . ?
Cs2 P2 O2 Cs4 168.0(2) . . . 4 ?
Cs2 P2 C19 Cs1 -48.73(12) . . . . ?
Cs2 P2 C19 C20 36.6(4) . . . . ?
Cs2 P2 C19 C24 -133.0(3) . . . . ?
Cs2 P2 C28 Cs4 19.4(4) . . . 4 ?
Cs2 P2 C28 C29 123.4(4) . . . . ?
Cs2 P2 C28 C33 -52.0(6) . . . . ?
Cs2 P3 O3 Cs1 55.8(5) . . . . ?
Cs2 P3 O3 Cs4 -98.61(16) . . . . ?
Cs2 P3 C37 Cs3 28.5(2) . . . . ?
Cs2 P3 C37 C38 102.1(3) . . . . ?
Cs2 P3 C37 C42 -71.2(4) . . . . ?
Cs2 P3 C46 Cs4 57.00(18) . . . . ?
Cs2 P3 C46 C47 144.7(3) . . . . ?
Cs2 P3 C46 C51 -38.4(5) . . . . ?
Cs2 C1 C2 C3 86.6(4) 4_545 . . . ?
Cs2 C1 C2 C7 -92.1(4) 4_545 . . . ?
Cs2 C1 C6 C5 -83.8(5) 4_545 . . . ?
Cs2 C1 C6 C9 96.5(5) 4_545 . . . ?
Cs2 C2 C3 C4 76.1(5) 4_545 . . . ?
Cs2 C3 C4 C5 59.2(5) 4_545 . . . ?
Cs2 C3 C4 C8 -121.7(5) 4_545 . . . ?
Cs3 P1 O1 Cs1 -122.88(18) 4_545 . . . ?
Cs3 P1 O1 Cs4 58.9(4) 4_545 . . . ?
Cs3 P1 C1 Cs2 20.26(18) 4_545 . . 4_545 ?
Cs3 P1 C1 C2 -61.2(4) 4_545 . . . ?
Cs3 P1 C1 C6 110.1(4) 4_545 . . . ?
Cs3 P1 C10A Cs1 59.6(8) 4_545 . . . ?
Cs3 P1 C10A C11A 129.9(19) 4_545 . . . ?
Cs3 P1 C10A C15A -54(3) 4_545 . . . ?
Cs3 P1 C10B Cs1 69.5(9) 4_545 . . . ?
Cs3 P1 C10B C11B 133(2) 4_545 . . . ?
Cs3 P1 C10B C15B -40(3) 4_545 . . . ?
Cs3 P2 O2 Cs2 -88.84(13) . . . . ?
Cs3 P2 O2 Cs4 79.13(12) . . . 4 ?
Cs3 P2 C19 Cs1 -32.8(5) . . . . ?
Cs3 P2 C19 C20 52.6(6) . . . . ?
Cs3 P2 C19 C24 -117.0(4) . . . . ?
Cs3 P2 C28 Cs4 -46.89(12) . . . 4 ?
Cs3 P2 C28 C29 57.1(4) . . . . ?
Cs3 P2 C28 C33 -118.2(4) . . . . ?
Cs3 P3 O3 Cs1 1.0(6) . . . . ?
Cs3 P3 O3 Cs2 -54.75(11) . . . . ?
Cs3 P3 O3 Cs4 -153.36(9) . . . . ?
Cs3 P3 C37 C38 73.7(3) . . . . ?
Cs3 P3 C37 C42 -99.6(4) . . . . ?
Cs3 P3 C46 Cs4 160.93(14) . . . . ?
Cs3 P3 C46 C47 -111.4(4) . . . . ?
Cs3 P3 C46 C51 65.5(5) . . . . ?
Cs3 P4 O4 Cs1 61.18(18) 4_545 . . . ?
Cs3 P4 O4 Cs2 -173.6(4) 4_545 . . . ?
Cs3 P4 O4 Cs4 -19.51(18) 4_545 . . . ?
Cs3 P4 C55 C56 115.7(4) 4_545 . . . ?
Cs3 P4 C55 C60 -54.4(4) 4_545 . . . ?
Cs3 P4 C64 C65 -16.0(5) 4_545 . . . ?
Cs3 P4 C64 C69 165.1(4) 4_545 . . . ?
Cs3 C37 C38 C39 -101.6(4) . . . . ?
Cs3 C37 C38 C43 78.8(4) . . . . ?
Cs3 C37 C42 C41 87.0(4) . . . . ?
Cs3 C37 C42 C45 -93.2(4) . . . . ?
Cs3 C38 C39 C40 -84.1(5) . . . . ?
Cs4 P2 O2 Cs2 -168.0(2) 4 . . . ?
Cs4 P2 O2 Cs3 -79.13(12) 4 . . . ?
Cs4 P2 C19 Cs1 -143.97(7) 4 . . . ?
Cs4 P2 C19 C20 -58.6(4) 4 . . . ?
Cs4 P2 C19 C24 131.8(3) 4 . . . ?
Cs4 P2 C28 C29 104.0(4) 4 . . . ?
Cs4 P2 C28 C33 -71.3(4) 4 . . . ?
Cs4 P3 O3 Cs1 154.4(7) . . . . ?
Cs4 P3 O3 Cs2 98.61(16) . . . . ?
Cs4 P3 C37 Cs3 155.64(11) . . . . ?
Cs4 P3 C37 C38 -130.7(3) . . . . ?
Cs4 P3 C37 C42 56.0(5) . . . . ?
Cs4 P3 C46 C47 87.7(4) . . . . ?
Cs4 P3 C46 C51 -95.4(4) . . . . ?
Cs4 P4 O4 Cs1 80.68(14) . . . . ?
Cs4 P4 O4 Cs2 -154.1(6) . . . . ?
Cs4 P4 C55 C56 47.8(4) . . . . ?
Cs4 P4 C55 C60 -122.3(3) . . . . ?
Cs4 P4 C64 C65 69.0(5) . . . . ?
Cs4 P4 C64 C69 -109.8(5) . . . . ?
Cs4 C28 C29 C30 -77.2(5) 4 . . . ?
Cs4 C28 C29 C34 103.1(5) 4 . . . ?
Cs4 C28 C33 C32 94.5(4) 4 . . . ?
Cs4 C28 C33 C36 -83.5(4) 4 . . . ?
Cs4 C32 C33 C28 -88.4(4) 4 . . . ?
Cs4 C32 C33 C36 89.7(4) 4 . . . ?
Cs4 C46 C47 C48 -102.2(4) . . . . ?
Cs4 C46 C47 C52 77.2(4) . . . . ?
Cs4 C46 C51 C50 100.2(5) . . . . ?
Cs4 C46 C51 C54 -79.6(5) . . . . ?
P1 C1 C2 Cs2 87.7(3) . . . 4_545 ?
P1 C1 C2 C3 174.3(4) . . . . ?
P1 C1 C2 C7 -4.4(7) . . . . ?
P1 C1 C6 Cs2 -92.9(3) . . . 4_545 ?
P1 C1 C6 C5 -176.7(4) . . . . ?
P1 C1 C6 C9 3.6(7) . . . . ?
P1 C10A C11A Cs1 -77.3(19) . . . . ?
P1 C10A C11A C12A 178(2) . . . . ?
P1 C10A C11A C16A -1(4) . . . . ?
P1 C10A C15A C14A -178.8(19) . . . . ?
P1 C10A C15A C18A 2(3) . . . . ?
P1 C10B C11B Cs1 -69(2) . . . . ?
P1 C10B C11B C12B -174(3) . . . . ?
P1 C10B C11B C16B 4(4) . . . . ?
P1 C10B C15B C14B 177(2) . . . . ?
P1 C10B C15B C18B -7(4) . . . . ?
P2 C19 C20 Cs1 -98.6(3) . . . . ?
P2 C19 C20 C21 -168.6(3) . . . . ?
P2 C19 C20 C25 13.1(7) . . . . ?
P2 C19 C24 Cs1 100.3(2) . . . . ?
P2 C19 C24 C23 171.2(3) . . . . ?
P2 C19 C24 C27 -11.4(5) . . . . ?
P2 C28 C29 C30 -178.5(4) . . . . ?
P2 C28 C29 C34 1.8(7) . . . . ?
P2 C28 C33 Cs4 84.1(3) . . . 4 ?
P2 C28 C33 C32 178.6(4) . . . . ?
P2 C28 C33 C36 0.6(7) . . . . ?
P3 C37 C38 Cs3 -77.5(3) . . . . ?
P3 C37 C38 C39 -179.1(4) . . . . ?
P3 C37 C38 C43 1.4(6) . . . . ?
P3 C37 C42 C41 178.0(4) . . . . ?
P3 C37 C42 C45 -2.1(6) . . . . ?
P3 C46 C47 C48 174.4(4) . . . . ?
P3 C46 C47 C52 -6.2(7) . . . . ?
P3 C46 C51 C50 -172.9(4) . . . . ?
P3 C46 C51 C54 7.3(7) . . . . ?
P4 C55 C56 C57 -173.0(4) . . . . ?
P4 C55 C56 C61 6.1(7) . . . . ?
P4 C55 C60 C59 173.4(4) . . . . ?
P4 C55 C60 C63 -7.4(6) . . . . ?
P4 C64 C65 C66 179.2(4) . . . . ?
P4 C64 C65 C70 -1.9(7) . . . . ?
P4 C64 C69 C68 -179.6(4) . . . . ?
P4 C64 C69 C72 -0.5(7) . . . . ?
O1 P1 C1 Cs2 96.21(17) . . . 4_545 ?
O1 P1 C1 C2 14.8(5) . . . . ?
O1 P1 C1 C6 -174.0(3) . . . . ?
O1 P1 C10A Cs1 -9.6(4) . . . . ?
O1 P1 C10A C11A 61(2) . . . . ?
O1 P1 C10A C15A -123(2) . . . . ?
O1 P1 C10B Cs1 -6.7(5) . . . . ?
O1 P1 C10B C11B 57(3) . . . . ?
O1 P1 C10B C15B -117(2) . . . . ?
O2 P2 C19 Cs1 -91.28(19) . . . . ?
O2 P2 C19 C20 -5.9(4) . . . . ?
O2 P2 C19 C24 -175.6(3) . . . . ?
O2 P2 C28 Cs4 13.75(19) . . . 4 ?
O2 P2 C28 C29 117.8(4) . . . . ?
O2 P2 C28 C33 -57.6(4) . . . . ?
O3 P3 C37 Cs3 110.52(16) . . . . ?
O3 P3 C37 C38 -175.8(3) . . . . ?
O3 P3 C37 C42 10.9(5) . . . . ?
O3 P3 C46 Cs4 -19.42(19) . . . . ?
O3 P3 C46 C47 68.3(4) . . . . ?
O3 P3 C46 C51 -114.9(4) . . . . ?
O4 P4 C55 C56 -13.0(5) . . . . ?
O4 P4 C55 C60 177.0(4) . . . . ?
O4 P4 C64 C65 117.9(4) . . . . ?
O4 P4 C64 C69 -61.0(5) . . . . ?
C1 P1 O1 Cs1 117.4(2) . . . . ?
C1 P1 O1 Cs3 -119.71(17) . . . 4_545 ?
C1 P1 O1 Cs4 -60.8(5) . . . . ?
C1 P1 C10A Cs1 -123.1(3) . . . . ?
C1 P1 C10A C11A -53(2) . . . . ?
C1 P1 C10A C15A 124(2) . . . . ?
C1 P1 C10B Cs1 -122.3(3) . . . . ?
C1 P1 C10B C11B -59(3) . . . . ?
C1 P1 C10B C15B 128(2) . . . . ?
C1 C2 C3 Cs2 -75.8(4) . . . 4_545 ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C1 C6 Cs2 79.1(4) . . . 4_545 ?
C2 C1 C6 C5 -4.6(7) . . . . ?
C2 C1 C6 C9 175.7(5) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C2 C3 C4 C8 176.7(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 Cs2 -65.9(5) . . . 4_545 ?
C4 C5 C6 C1 2.8(8) . . . . ?
C4 C5 C6 C9 -177.5(5) . . . . ?
C6 C1 C2 Cs2 -83.5(4) . . . 4_545 ?
C6 C1 C2 C3 3.1(7) . . . . ?
C6 C1 C2 C7 -175.6(4) . . . . ?
C7 C2 C3 Cs2 103.0(4) . . . 4_545 ?
C7 C2 C3 C4 179.1(5) . . . . ?
C8 C4 C5 C6 -178.3(5) . . . . ?
C10A P1 O1 Cs1 13.8(7) . . . . ?
C10A P1 O1 Cs3 136.6(6) . . . 4_545 ?
C10A P1 O1 Cs4 -164.4(8) . . . . ?
C10A P1 C1 Cs2 -157.6(7) . . . 4_545 ?
C10A P1 C1 C2 121.0(8) . . . . ?
C10A P1 C1 C6 -67.8(8) . . . . ?
C10A C11A C12A C13A 0(4) . . . . ?
C10A C11A C16A Cs1 -77(2) . . . . ?
C10B P1 O1 Cs1 10.1(8) . . . . ?
C10B P1 O1 Cs3 133.0(7) . . . 4_545 ?
C10B P1 O1 Cs4 -168.1(8) . . . . ?
C10B P1 C1 Cs2 -149.8(8) . . . 4_545 ?
C10B P1 C1 C2 128.7(9) . . . . ?
C10B P1 C1 C6 -60.0(9) . . . . ?
C10B C11B C12B C13B -3(4) . . . . ?
C11A C10A C15A C14A -2(4) . . . . ?
C11A C10A C15A C18A 179(2) . . . . ?
C11A C12A C13A C14A -1(3) . . . . ?
C11A C12A C13A C17A 180(2) . . . . ?
C11B C10B C15B C14B 4(4) . . . . ?
C11B C10B C15B C18B 180(3) . . . . ?
C11B C12B C13B C14B 3(4) . . . . ?
C11B C12B C13B C17B -175(3) . . . . ?
C12A C11A C16A Cs1 104(2) . . . . ?
C12A C13A C14A C15A 0(3) . . . . ?
C12B C13B C14B C15B 1(3) . . . . ?
C13A C14A C15A C10A 1(3) . . . . ?
C13A C14A C15A C18A -179.6(17) . . . . ?
C13B C14B C15B C10B -4(4) . . . . ?
C13B C14B C15B C18B -180(2) . . . . ?
C15A C10A C11A Cs1 106(2) . . . . ?
C15A C10A C11A C12A 2(4) . . . . ?
C15A C10A C11A C16A -177(3) . . . . ?
C15B C10B C11B Cs1 104(3) . . . . ?
C15B C10B C11B C12B -1(5) . . . . ?
C15B C10B C11B C16B 177(3) . . . . ?
C16A C11A C12A C13A 179(2) . . . . ?
C16B C11B C12B C13B 180(2) . . . . ?
C17A C13A C14A C15A 180(2) . . . . ?
C17B C13B C14B C15B 178(3) . . . . ?
C19 P2 O2 Cs2 69.3(2) . . . . ?
C19 P2 O2 Cs3 158.17(15) . . . . ?
C19 P2 O2 Cs4 -122.70(17) . . . 4 ?
C19 P2 C28 Cs4 128.84(17) . . . 4 ?
C19 P2 C28 C29 -127.1(4) . . . . ?
C19 P2 C28 C33 57.5(4) . . . . ?
C19 C20 C21 Cs1 70.5(4) . . . . ?
C19 C20 C21 C22 -1.5(7) . . . . ?
C20 C19 C24 Cs1 -70.3(4) . . . . ?
C20 C19 C24 C23 0.6(6) . . . . ?
C20 C19 C24 C27 178.0(4) . . . . ?
C20 C21 C22 Cs1 70.9(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C21 C22 C26 -179.2(4) . . . . ?
C21 C22 C23 Cs1 69.0(4) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 Cs1 68.5(4) . . . . ?
C22 C23 C24 C19 -1.5(7) . . . . ?
C22 C23 C24 C27 -179.0(4) . . . . ?
C24 C19 C20 Cs1 70.8(3) . . . . ?
C24 C19 C20 C21 0.9(6) . . . . ?
C24 C19 C20 C25 -177.5(4) . . . . ?
C25 C20 C21 Cs1 -111.0(4) . . . . ?
C25 C20 C21 C22 177.0(4) . . . . ?
C26 C22 C23 Cs1 -111.2(4) . . . . ?
C26 C22 C23 C24 -179.3(4) . . . . ?
C28 P2 O2 Cs2 176.22(17) . . . . ?
C28 P2 O2 Cs3 -94.94(18) . . . . ?
C28 P2 O2 Cs4 -15.8(2) . . . 4 ?
C28 P2 C19 Cs1 158.51(19) . . . . ?
C28 P2 C19 C20 -116.1(4) . . . . ?
C28 P2 C19 C24 74.2(4) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C28 C33 Cs4 -91.2(4) . . . 4 ?
C29 C28 C33 C32 3.3(7) . . . . ?
C29 C28 C33 C36 -174.7(4) . . . . ?
C29 C30 C31 C32 1.9(9) . . . . ?
C29 C30 C31 C35 -176.5(6) . . . . ?
C30 C31 C32 Cs4 63.9(6) . . . 4 ?
C30 C31 C32 C33 -1.6(9) . . . . ?
C31 C32 C33 Cs4 87.4(6) . . . 4 ?
C31 C32 C33 C28 -1.0(8) . . . . ?
C31 C32 C33 C36 177.1(5) . . . . ?
C33 C28 C29 C30 -2.9(7) . . . . ?
C33 C28 C29 C34 177.3(5) . . . . ?
C34 C29 C30 C31 -179.9(6) . . . . ?
C35 C31 C32 Cs4 -117.7(6) . . . 4 ?
C35 C31 C32 C33 176.8(6) . . . . ?
C37 P3 O3 Cs1 -72.7(6) . . . . ?
C37 P3 O3 Cs2 -128.47(16) . . . . ?
C37 P3 O3 Cs4 132.92(19) . . . . ?
C37 P3 C46 Cs4 -135.88(16) . . . . ?
C37 P3 C46 C47 -48.2(4) . . . . ?
C37 P3 C46 C51 128.7(4) . . . . ?
C37 C38 C39 C40 1.5(7) . . . . ?
C37 C42 C45 Cs1 8.7(7) . . . . ?
C38 C37 C42 C41 4.7(6) . . . . ?
C38 C37 C42 C45 -175.4(4) . . . . ?
C38 C39 C40 C41 2.8(8) . . . . ?
C38 C39 C40 C44 -176.4(5) . . . . ?
C39 C40 C41 C42 -3.2(7) . . . . ?
C40 C41 C42 C37 -0.6(7) . . . . ?
C40 C41 C42 C45 179.6(5) . . . . ?
C41 C42 C45 Cs1 -171.4(3) . . . . ?
C42 C37 C38 Cs3 96.4(4) . . . . ?
C42 C37 C38 C39 -5.2(7) . . . . ?
C42 C37 C38 C43 175.2(4) . . . . ?
C43 C38 C39 C40 -178.9(5) . . . . ?
C44 C40 C41 C42 175.9(5) . . . . ?
C46 P3 O3 Cs1 -178.7(5) . . . . ?
C46 P3 O3 Cs2 125.52(19) . . . . ?
C46 P3 O3 Cs4 26.9(3) . . . . ?
C46 P3 C37 Cs3 -137.87(17) . . . . ?
C46 P3 C37 C38 -64.2(4) . . . . ?
C46 P3 C37 C42 122.5(4) . . . . ?
C46 C47 C48 C49 -1.8(8) . . . . ?
C47 C46 C51 C50 4.1(7) . . . . ?
C47 C46 C51 C54 -175.7(5) . . . . ?
C47 C48 C49 C50 4.1(8) . . . . ?
C47 C48 C49 C53 -177.9(5) . . . . ?
C48 C49 C50 C51 -2.4(8) . . . . ?
C49 C50 C51 C46 -1.8(8) . . . . ?
C49 C50 C51 C54 178.0(5) . . . . ?
C51 C46 C47 C48 -2.4(7) . . . . ?
C51 C46 C47 C52 177.0(5) . . . . ?
C52 C47 C48 C49 178.8(5) . . . . ?
C53 C49 C50 C51 179.6(5) . . . . ?
C55 P4 O4 Cs1 -178.82(17) . . . . ?
C55 P4 O4 Cs2 -53.6(6) . . . . ?
C55 P4 O4 Cs4 100.50(19) . . . . ?
C55 P4 C64 C65 -127.0(4) . . . . ?
C55 P4 C64 C69 54.1(5) . . . . ?
C55 C56 C57 C58 1.8(8) . . . . ?
C56 C55 C60 C59 2.5(7) . . . . ?
C56 C55 C60 C63 -178.4(5) . . . . ?
C56 C57 C58 C59 0.1(8) . . . . ?
C56 C57 C58 C62 179.4(5) . . . . ?
C57 C58 C59 C60 -0.6(8) . . . . ?
C58 C59 C60 C55 -0.7(8) . . . . ?
C58 C59 C60 C63 -179.8(5) . . . . ?
C60 C55 C56 C57 -3.0(7) . . . . ?
C60 C55 C56 C61 176.1(5) . . . . ?
C61 C56 C57 C58 -177.4(5) . . . . ?
C62 C58 C59 C60 -179.9(5) . . . . ?
C64 P4 O4 Cs1 -71.5(2) . . . . ?
C64 P4 O4 Cs2 53.7(6) . . . . ?
C64 P4 O4 Cs4 -152.21(19) . . . . ?
C64 P4 C55 C56 -123.5(4) . . . . ?
C64 P4 C55 C60 66.5(4) . . . . ?
C64 C65 C66 C67 0.2(8) . . . . ?
C65 C64 C69 C68 1.5(7) . . . . ?
C65 C64 C69 C72 -179.4(5) . . . . ?
C65 C66 C67 C68 1.8(8) . . . . ?
C65 C66 C67 C71 -179.7(6) . . . . ?
C66 C67 C68 C69 -2.2(8) . . . . ?
C67 C68 C69 C64 0.6(8) . . . . ?
C67 C68 C69 C72 -178.6(5) . . . . ?
C69 C64 C65 C66 -1.8(7) . . . . ?
C69 C64 C65 C70 177.1(5) . . . . ?
C70 C65 C66 C67 -178.8(5) . . . . ?
C71 C67 C68 C69 179.3(5) . . . . ?
C73A C74A C75A C75A 178.6(16) . . . 2_656 ?
C73B C74B C75B C75B 169(3) . . . 2_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.309 0.250 622.9 293.6 ?
2 0.000 0.309 0.750 622.9 293.5 ?
3 0.500 0.191 0.250 622.9 293.6 ?
4 0.500 0.809 0.750 622.9 293.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
