#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:01:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717336.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717336
loop_
_publ_author_name
'Fener, Benjamin E.'
'Schüler, Philipp'
'Liebing, Phil'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Syntheses and structures of dimesitylphosphinite complexes of alkali
 metals and their catalytic activity in hydrophosphorylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               197
_journal_paper_doi               10.1039/d4dt02721c
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C172 H234 K8 O16 P8 [+ solvent]'
_chemical_formula_sum            'C172 H234 K8 O16 P8'
_chemical_formula_weight         3118.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.325(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0585(2)
_cell_length_b                   20.2473(3)
_cell_length_c                   28.3626(3)
_cell_measurement_reflns_used    97029
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.249
_cell_volume                     8935.1(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            97029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.249
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7048
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         20499
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0727
_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)+(0.0492P)²+13.7446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13373
_reflns_number_total             20499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           FO7521
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717336
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.977
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'
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 . . .
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'
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 . . ?
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 . ?
