#------------------------------------------------------------------------------
#$Date: 2022-10-28 01:51:14 +0300 (Fri, 28 Oct 2022) $
#$Revision: 278838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711576.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_7711576
loop_
_publ_author_name
'Rojales, Katherine'
'Masilamani, Tamizmani'
'Bartholome, Tyler A.'
'Martin, Caleb Daniel'
_publ_section_title
;
 Assessing the Donor Ability of Boratabenzene and 9-Borataphenanthrene
 Anions through Metal Complexes with Carbonyl Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02795J
_journal_year                    2022
_chemical_formula_moiety         'C45 H46 B K O9 Si W, C H2 Cl2'
_chemical_formula_sum            'C46 H48 B Cl2 K O9 Si W'
_chemical_formula_weight         1077.59
_chemical_name_common            'borataphenanthrene W(CO)3 complex'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3661(4)
_cell_length_b                   32.3267(8)
_cell_length_c                   9.8108(2)
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.38
_cell_volume                     4451.14(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            75366
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.576
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.122
_refine_diff_density_max         3.336
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details
;
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.012(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         14689
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14041
_reflns_number_total             14689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02795j2.cif
_cod_data_source_block           CDM405_1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7711576
_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_max   0.719
_shelx_estimated_absorpt_t_min   0.552
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.98763
 0.01237
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H3), C7(H4), C8(H5), C9(H6), C10(H9), C11(H10), C12(H11), C13(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C27(H27), C28(H28), C29(H29),
  C30(H30), C37(H37), C38(H38), C39(H39), C40(H40)
;
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'
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 0.72251(8) 0.58856(3) 0.79422(12) 0.0326(2) Uani 1 1 d . . . . .
B1 B 0.3014(3) 0.67277(14) 0.5226(5) 0.0203(7) Uani 1 1 d . . . . .
Cl1 Cl 0.27499(11) 0.51647(4) 0.80434(16) 0.0450(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08602(11) 0.51479(6) 0.8682(2) 0.0566(4) Uani 1 1 d . . . . .
O1 O 0.6298(2) 0.60963(12) 0.5167(5) 0.0423(9) Uani 1 1 d . . . . .
O2 O 0.3690(3) 0.55468(11) 0.5690(4) 0.0342(7) Uani 1 1 d . . . . .
O3 O 0.4079(3) 0.56973(11) 0.1659(4) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.6965(2) 0.50653(9) 0.7393(4) 0.0281(6) Uani 1 1 d . . . . .
O5 O 0.8204(2) 0.54603(10) 0.6245(4) 0.0301(6) Uani 1 1 d . . . . .
O6 O 0.8601(3) 0.63007(9) 0.6936(4) 0.0268(7) Uani 1 1 d . . . . .
O7 O 0.7651(2) 0.66839(9) 0.8822(3) 0.0243(6) Uani 1 1 d . . . . .
O8 O 0.6294(3) 0.63169(9) 0.9673(4) 0.0230(7) Uani 1 1 d . . . . .
O9 O 0.5831(2) 0.54945(9) 0.8969(3) 0.0258(6) Uani 1 1 d . . . . .
Si1 Si 0.15279(9) 0.63445(3) 0.29883(14) 0.0221(2) Uani 1 1 d . . . . .
W1 W 0.41640(2) 0.63211(2) 0.41066(2) 0.01735(4) Uani 1 1 d . . . . .
C1 C 0.2633(3) 0.66657(11) 0.3669(4) 0.0189(6) Uani 1 1 d . . . . .
C2 C 0.3162(3) 0.68441(12) 0.2705(4) 0.0206(7) Uani 1 1 d . . . . .
C6 C 0.2768(3) 0.68595(13) 0.1223(4) 0.0246(7) Uani 1 1 d . . . . .
H3 H 0.215417 0.674455 0.087943 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3238(4) 0.70315(14) 0.0298(5) 0.0273(8) Uani 1 1 d . . . . .
H4 H 0.294146 0.704164 -0.066448 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4163(3) 0.71949(14) 0.0758(5) 0.0284(9) Uani 1 1 d . . . . .
H5 H 0.449205 0.731077 0.010664 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4583(3) 0.71856(13) 0.2152(4) 0.0241(7) Uani 1 1 d . . . . .
H6 H 0.521187 0.729001 0.244913 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4103(3) 0.70235(12) 0.3167(4) 0.0194(7) Uani 1 1 d . . . . .
C4 C 0.4543(3) 0.70516(11) 0.4664(4) 0.0203(7) Uani 1 1 d . . . . .
C10 C 0.5462(3) 0.72377(13) 0.5139(5) 0.0255(8) Uani 1 1 d . . . . .
H9 H 0.579719 0.734112 0.447505 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5864(3) 0.72689(13) 0.6534(5) 0.0276(8) Uani 1 1 d . . . . .
H10 H 0.647000 0.739667 0.682353 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5385(3) 0.71121(14) 0.7551(5) 0.0268(8) Uani 1 1 d . . . . .
H11 H 0.567208 0.712806 0.851554 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4509(3) 0.69390(13) 0.7122(4) 0.0244(7) Uani 1 1 d . . . . .
H12 H 0.419648 0.683238 0.780765 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4035(3) 0.69097(12) 0.5682(4) 0.0197(7) Uani 1 1 d . . . . .
C14 C 0.2397(3) 0.66375(13) 0.6349(4) 0.0228(7) Uani 1 1 d . . . . .
C15 C 0.2549(4) 0.63120(13) 0.7283(5) 0.0289(9) Uani 1 1 d . . . . .
H15 H 0.309836 0.614382 0.733817 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1926(5) 0.6224(2) 0.8140(6) 0.0326(11) Uani 1 1 d . . . . .
H16 H 0.203216 0.598852 0.873216 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1139(4) 0.64805(17) 0.8141(5) 0.0346(10) Uani 1 1 d . . . . .
H17 H 0.070945 0.642232 0.873039 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1003(3) 0.68173(16) 0.7270(5) 0.0329(10) Uani 1 1 d . . . . .
H18 H 0.048145 0.699747 0.727389 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1619(3) 0.68997(15) 0.6378(5) 0.0272(8) Uani 1 1 d . . . . .
H19 H 0.151164 0.713507 0.578509 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1113(4) 0.60297(16) 0.4350(5) 0.0328(9) Uani 1 1 d . . . . .
H20A H 0.098338 0.621321 0.508277 0.049 Uiso 1 1 calc R U . . .
H20B H 0.052997 0.588073 0.392125 0.049 Uiso 1 1 calc R U . . .
H20C H 0.160932 0.583071 0.475828 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1741(4) 0.59489(15) 0.1684(5) 0.0315(9) Uani 1 1 d . . . . .
H21A H 0.196231 0.608755 0.092389 0.047 Uiso 1 1 calc R U . . .
H21B H 0.222483 0.575137 0.214295 0.047 Uiso 1 1 calc R U . . .
H21C H 0.114549 0.580138 0.130592 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0495(3) 0.66806(15) 0.2151(7) 0.0392(12) Uani 1 1 d . . . . .
H22A H 0.067863 0.685193 0.142732 0.059 Uiso 1 1 calc R U . . .
H22B H -0.004774 0.650578 0.172950 0.059 Uiso 1 1 calc R U . . .
H22C H 0.031533 0.685936 0.285972 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5492(3) 0.61771(14) 0.4715(5) 0.0244(8) Uani 1 1 d . . . . .
C24 C 0.3880(3) 0.58408(13) 0.5107(4) 0.0220(7) Uani 1 1 d . . . . .
C25 C 0.4102(3) 0.59334(13) 0.2563(5) 0.0235(7) Uani 1 1 d . . . . .
C26 C 0.7641(3) 0.48266(13) 0.6980(5) 0.0274(8) Uani 1 1 d . . . . .
C27 C 0.7707(3) 0.43947(15) 0.7148(6) 0.0345(10) Uani 1 1 d . . . . .
H27 H 0.728029 0.425141 0.759947 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8401(4) 0.41800(16) 0.6645(7) 0.0439(14) Uani 1 1 d . . . . .
H28 H 0.844581 0.388821 0.675593 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9017(4) 0.43815(17) 0.5996(7) 0.0456(14) Uani 1 1 d . . . . .
H29 H 0.948205 0.422899 0.564884 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8971(4) 0.48107(17) 0.5839(6) 0.0382(11) Uani 1 1 d . . . . .
H30 H 0.940030 0.494979 0.538198 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8296(3) 0.50328(14) 0.6351(5) 0.0289(9) Uani 1 1 d . . . . .
C32 C 0.8935(3) 0.56865(15) 0.5780(5) 0.0298(9) Uani 1 1 d . . . . .
H32A H 0.902465 0.557365 0.487884 0.036 Uiso 1 1 calc R U . . .
H32B H 0.954524 0.565968 0.647024 0.036 Uiso 1 1 calc R U . . .
C33 C 0.8651(3) 0.61335(15) 0.5611(5) 0.0281(8) Uani 1 1 d . . . . .
H33A H 0.912370 0.628913 0.521358 0.034 Uiso 1 1 calc R U . . .
H33B H 0.802268 0.615856 0.496313 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8308(3) 0.67257(13) 0.6824(5) 0.0269(8) Uani 1 1 d . . . . .
H34A H 0.764733 0.674781 0.627215 0.032 Uiso 1 1 calc R U . . .
H34B H 0.872990 0.688751 0.634820 0.032 Uiso 1 1 calc R U . . .
C35 C 0.8364(3) 0.68916(13) 0.8273(5) 0.0262(8) Uani 1 1 d . . . . .
H35A H 0.900230 0.683816 0.886429 0.031 Uiso 1 1 calc R U . . .
H35B H 0.824848 0.719368 0.824146 0.031 Uiso 1 1 calc R U . . .
C36 C 0.7551(3) 0.67951(11) 1.0133(4) 0.0209(7) Uani 1 1 d . . . . .
C37 C 0.8127(3) 0.70779(13) 1.1000(5) 0.0260(8) Uani 1 1 d . . . . .
H37 H 0.861968 0.721948 1.068218 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7976(3) 0.71512(15) 1.2327(5) 0.0314(9) Uani 1 1 d . . . . .
H38 H 0.838012 0.733847 1.292600 0.038 Uiso 1 1 calc R U . . .
C39 C 0.7249(3) 0.69565(15) 1.2791(5) 0.0308(9) Uani 1 1 d . . . . .
H39 H 0.714960 0.701258 1.369997 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6653(3) 0.66746(14) 1.1921(4) 0.0246(8) Uani 1 1 d . . . . .
H40 H 0.614764 0.654129 1.223525 0.030 Uiso 1 1 calc R U . . .
C41 C 0.6809(3) 0.65933(12) 1.0602(4) 0.0203(7) Uani 1 1 d . . . . .
C42 C 0.5504(3) 0.61152(12) 1.0075(5) 0.0234(7) Uani 1 1 d . . . . .
H42A H 0.500401 0.631941 1.015158 0.028 Uiso 1 1 calc R U . . .
H42B H 0.571496 0.597739 1.098998 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5121(3) 0.58005(14) 0.8963(5) 0.0265(8) Uani 1 1 d . . . . .
H43A H 0.453671 0.567123 0.915260 0.032 Uiso 1 1 calc R U . . .
H43B H 0.495774 0.593645 0.803846 0.032 Uiso 1 1 calc R U . . .
C44 C 0.5480(3) 0.51584(15) 0.8076(6) 0.0363(11) Uani 1 1 d . . . . .
H44A H 0.521214 0.526216 0.712393 0.044 Uiso 1 1 calc R U . . .
H44B H 0.496705 0.501528 0.842193 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6278(3) 0.48621(13) 0.8039(6) 0.0317(9) Uani 1 1 d . . . . .
H45A H 0.658262 0.477577 0.899859 0.038 Uiso 1 1 calc R U . . .
H45B H 0.602759 0.461237 0.749935 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2103(4) 0.50878(17) 0.9346(6) 0.0383(11) Uani 1 1 d . . . . .
H46A H 0.231650 0.528910 1.010954 0.046 Uiso 1 1 calc R U . . .
H46B H 0.223002 0.480622 0.973859 0.046 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O9 62.70(10) . . ?
O4 K1 O6 119.05(10) . . ?
O9 K1 O6 178.22(10) . . ?
O4 K1 O7 172.34(11) . . ?
O9 K1 O7 116.71(10) . . ?
O6 K1 O7 61.61(9) . . ?
O4 K1 O8 123.52(10) . . ?
O9 K1 O8 61.11(9) . . ?
O6 K1 O8 117.18(10) . . ?
O7 K1 O8 55.66(9) . . ?
O4 K1 O5 57.37(10) . . ?
O9 K1 O5 119.89(10) . . ?
O6 K1 O5 61.83(10) . . ?
O7 K1 O5 123.28(10) . . ?
O8 K1 O5 178.54(12) . . ?
O4 K1 O1 91.57(11) . . ?
O9 K1 O1 103.47(11) . . ?
O6 K1 O1 76.39(11) . . ?
O7 K1 O1 95.92(11) . . ?
O8 K1 O1 106.18(12) . . ?
O5 K1 O1 74.75(11) . . ?
O4 K1 C43 83.46(10) . . ?
O9 K1 C43 23.86(10) . . ?
O6 K1 C43 154.48(10) . . ?
O7 K1 C43 97.80(10) . . ?
O8 K1 C43 43.80(10) . . ?
O5 K1 C43 137.51(11) . . ?
O1 K1 C43 92.14(11) . . ?
O4 K1 C34 139.76(11) . . ?
O9 K1 C34 154.52(11) . . ?
O6 K1 C34 23.76(10) . . ?
O7 K1 C34 43.13(10) . . ?
O8 K1 C34 96.30(10) . . ?
O5 K1 C34 82.95(11) . . ?
O1 K1 C34 69.86(11) . . ?
C43 K1 C34 130.78(11) . . ?
O4 K1 C44 43.45(11) . . ?
O9 K1 C44 22.88(11) . . ?
O6 K1 C44 158.48(12) . . ?
O7 K1 C44 137.77(11) . . ?
O8 K1 C44 82.49(11) . . ?
O5 K1 C44 98.67(11) . . ?
O1 K1 C44 90.24(13) . . ?
C43 K1 C44 40.11(11) . . ?
C34 K1 C44 158.99(13) . . ?
O4 K1 C33 99.79(11) . . ?
O9 K1 C33 158.41(11) . . ?
O6 K1 C33 22.81(11) . . ?
O7 K1 C33 82.38(10) . . ?
O8 K1 C33 136.17(10) . . ?
O5 K1 C33 43.19(11) . . ?
O1 K1 C33 62.38(11) . . ?
C43 K1 C33 154.27(11) . . ?
C34 K1 C33 40.02(11) . . ?
C44 K1 C33 135.69(13) . . ?
C1 B1 C5 117.0(3) . . ?
C1 B1 C14 122.7(3) . . ?
C5 B1 C14 120.3(3) . . ?
C1 B1 W1 68.0(2) . . ?
C5 B1 W1 70.1(2) . . ?
C14 B1 W1 136.0(3) . . ?
C23 O1 K1 129.4(4) . . ?
C26 O4 C45 118.0(3) . . ?
C26 O4 K1 122.2(3) . . ?
C45 O4 K1 115.8(2) . . ?
C31 O5 C32 117.8(3) . . ?
C31 O5 K1 120.1(3) . . ?
C32 O5 K1 116.1(3) . . ?
C33 O6 C34 111.4(3) . . ?
C33 O6 K1 108.9(2) . . ?
C34 O6 K1 105.9(3) . . ?
C36 O7 C35 117.3(3) . . ?
C36 O7 K1 118.7(2) . . ?
C35 O7 K1 117.0(2) . . ?
C41 O8 C42 117.3(4) . . ?
C41 O8 K1 118.3(3) . . ?
C42 O8 K1 117.1(2) . . ?
C44 O9 C43 111.8(3) . . ?
C44 O9 K1 108.5(3) . . ?
C43 O9 K1 105.0(2) . . ?
C20 Si1 C21 103.8(2) . . ?
C20 Si1 C22 106.5(3) . . ?
C21 Si1 C22 108.9(3) . . ?
C20 Si1 C1 114.6(2) . . ?
C21 Si1 C1 111.5(2) . . ?
C22 Si1 C1 111.15(19) . . ?
C24 W1 C23 87.17(18) . . ?
C24 W1 C25 84.14(19) . . ?
C23 W1 C25 87.92(19) . . ?
C24 W1 C1 100.27(15) . . ?
C23 W1 C1 165.10(16) . . ?
C25 W1 C1 105.56(16) . . ?
C24 W1 C2 132.90(15) . . ?
C23 W1 C2 139.93(16) . . ?
C25 W1 C2 94.81(16) . . ?
C1 W1 C2 34.74(13) . . ?
C24 W1 C3 161.11(16) . . ?
C23 W1 C3 107.10(16) . . ?
C25 W1 C3 108.17(16) . . ?
C1 W1 C3 63.12(13) . . ?
C2 W1 C3 34.56(13) . . ?
C24 W1 C4 136.20(17) . . ?
C23 W1 C4 90.33(16) . . ?
C25 W1 C4 139.49(16) . . ?
C1 W1 C4 75.35(13) . . ?
C2 W1 C4 62.40(13) . . ?
C3 W1 C4 34.94(14) . . ?
C24 W1 C5 104.38(17) . . ?
C23 W1 C5 101.10(16) . . ?
C25 W1 C5 167.75(16) . . ?
C1 W1 C5 64.66(13) . . ?
C2 W1 C5 72.95(13) . . ?
C3 W1 C5 61.42(15) . . ?
C4 W1 C5 33.69(14) . . ?
C24 W1 B1 88.22(16) . . ?
C23 W1 B1 133.06(17) . . ?
C25 W1 B1 137.88(16) . . ?
C1 W1 B1 35.66(13) . . ?
C2 W1 B1 61.67(13) . . ?
C3 W1 B1 73.02(14) . . ?
C4 W1 B1 62.60(14) . . ?
C5 W1 B1 36.05(14) . . ?
C2 C1 B1 118.4(3) . . ?
C2 C1 Si1 120.2(3) . . ?
B1 C1 Si1 121.4(3) . . ?
C2 C1 W1 73.5(2) . . ?
B1 C1 W1 76.4(2) . . ?
Si1 C1 W1 118.14(18) . . ?
C6 C2 C3 116.0(4) . . ?
C6 C2 C1 121.5(4) . . ?
C3 C2 C1 122.5(3) . . ?
C6 C2 W1 130.3(3) . . ?
C3 C2 W1 72.7(2) . . ?
C1 C2 W1 71.7(2) . . ?
C7 C6 C2 122.9(4) . . ?
C6 C7 C8 120.5(4) . . ?
C9 C8 C7 119.7(4) . . ?
C8 C9 C3 121.9(4) . . ?
C9 C3 C2 119.0(4) . . ?
C9 C3 C4 120.4(4) . . ?
C2 C3 C4 120.6(4) . . ?
C9 C3 W1 128.4(3) . . ?
C2 C3 W1 72.7(2) . . ?
C4 C3 W1 73.0(2) . . ?
C5 C4 C10 118.6(4) . . ?
C5 C4 C3 120.1(4) . . ?
C10 C4 C3 121.2(4) . . ?
C5 C4 W1 74.1(2) . . ?
C10 C4 W1 128.3(3) . . ?
C3 C4 W1 72.0(2) . . ?
C11 C10 C4 121.2(4) . . ?
C10 C11 C12 120.6(4) . . ?
C13 C12 C11 119.0(4) . . ?
C12 C13 C5 123.1(4) . . ?
C4 C5 C13 117.4(4) . . ?
C4 C5 B1 120.7(3) . . ?
C13 C5 B1 121.9(4) . . ?
C4 C5 W1 72.2(2) . . ?
C13 C5 W1 125.5(3) . . ?
B1 C5 W1 73.9(2) . . ?
C15 C14 C19 117.3(4) . . ?
C15 C14 B1 124.7(4) . . ?
C19 C14 B1 117.9(4) . . ?
C16 C15 C14 121.9(5) . . ?
C15 C16 C17 120.4(5) . . ?
C18 C17 C16 118.4(4) . . ?
C17 C18 C19 121.1(4) . . ?
C18 C19 C14 120.6(4) . . ?
O1 C23 W1 175.9(4) . . ?
O2 C24 W1 178.5(4) . . ?
O3 C25 W1 178.7(4) . . ?
O4 C26 C31 116.7(4) . . ?
O4 C26 C27 124.0(5) . . ?
C31 C26 C27 119.3(4) . . ?
C28 C27 C26 119.3(5) . . ?
C29 C28 C27 121.0(5) . . ?
C28 C29 C30 120.4(5) . . ?
C31 C30 C29 119.7(6) . . ?
C30 C31 O5 123.5(5) . . ?
C30 C31 C26 120.1(4) . . ?
O5 C31 C26 116.4(4) . . ?
O5 C32 C33 109.0(3) . . ?
O6 C33 C32 109.3(4) . . ?
O6 C33 K1 48.3(2) . . ?
C32 C33 K1 83.7(2) . . ?
O6 C34 C35 108.3(4) . . ?
O6 C34 K1 50.4(2) . . ?
C35 C34 K1 85.2(2) . . ?
O7 C35 C34 107.0(3) . . ?
O7 C36 C37 125.2(4) . . ?
O7 C36 C41 115.0(3) . . ?
C37 C36 C41 119.8(4) . . ?
C38 C37 C36 119.6(4) . . ?
C39 C38 C37 120.9(4) . . ?
C38 C39 C40 120.1(4) . . ?
C41 C40 C39 119.4(4) . . ?
O8 C41 C40 124.9(4) . . ?
O8 C41 C36 115.0(4) . . ?
C40 C41 C36 120.2(4) . . ?
O8 C42 C43 107.2(4) . . ?
O9 C43 C42 108.4(3) . . ?
O9 C43 K1 51.18(19) . . ?
C42 C43 K1 87.0(2) . . ?
O9 C44 C45 109.4(4) . . ?
O9 C44 K1 48.6(2) . . ?
C45 C44 K1 82.5(3) . . ?
O4 C45 C44 108.6(4) . . ?
Cl1 C46 Cl2 111.4(3) . . ?
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 2.716(3) . ?
K1 O9 2.736(3) . ?
K1 O6 2.742(4) . ?
K1 O7 2.748(3) . ?
K1 O8 2.755(4) . ?
K1 O5 2.764(3) . ?
K1 O1 2.846(4) . ?
K1 C43 3.393(4) . ?
K1 C34 3.424(4) . ?
K1 C44 3.459(5) . ?
K1 C33 3.474(5) . ?
B1 C1 1.522(6) . ?
B1 C5 1.554(6) . ?
B1 C14 1.582(6) . ?
B1 W1 2.537(4) . ?
Cl1 C46 1.752(6) . ?
Cl2 C46 1.775(6) . ?
O1 C23 1.177(5) . ?
O2 C24 1.171(5) . ?
O3 C25 1.166(5) . ?
O4 C26 1.368(5) . ?
O4 C45 1.440(6) . ?
O5 C31 1.390(6) . ?
O5 C32 1.433(6) . ?
O6 C33 1.423(6) . ?
O6 C34 1.434(5) . ?
O7 C36 1.372(5) . ?
O7 C35 1.424(5) . ?
O8 C41 1.375(5) . ?
O8 C42 1.435(5) . ?
O9 C44 1.419(5) . ?
O9 C43 1.420(5) . ?
Si1 C20 1.875(5) . ?
Si1 C21 1.880(5) . ?
Si1 C22 1.881(5) . ?
Si1 C1 1.895(4) . ?
W1 C24 1.927(4) . ?
W1 C23 1.931(4) . ?
W1 C25 1.953(4) . ?
W1 C1 2.420(4) . ?
W1 C2 2.445(4) . ?
W1 C3 2.445(4) . ?
W1 C4 2.458(4) . ?
W1 C5 2.483(4) . ?
C1 C2 1.452(5) . ?
C2 C6 1.444(6) . ?
C2 C3 1.452(6) . ?
C6 C7 1.360(6) . ?
C7 C8 1.411(7) . ?
C8 C9 1.372(6) . ?
C9 C3 1.427(6) . ?
C3 C4 1.472(6) . ?
C4 C5 1.432(6) . ?
C4 C10 1.435(6) . ?
C10 C11 1.371(6) . ?
C11 C12 1.422(7) . ?
C12 C13 1.359(6) . ?
C13 C5 1.435(6) . ?
C14 C15 1.382(6) . ?
C14 C19 1.408(6) . ?
C15 C16 1.382(8) . ?
C16 C17 1.403(9) . ?
C17 C18 1.372(8) . ?
C18 C19 1.396(7) . ?
C26 C31 1.399(7) . ?
C26 C27 1.407(6) . ?
C27 C28 1.389(7) . ?
C28 C29 1.362(10) . ?
C29 C30 1.396(8) . ?
C30 C31 1.384(7) . ?
C32 C33 1.501(7) . ?
C34 C35 1.505(6) . ?
C36 C37 1.394(6) . ?
C36 C41 1.408(6) . ?
C37 C38 1.385(7) . ?
C38 C39 1.378(7) . ?
C39 C40 1.407(6) . ?
C40 C41 1.384(6) . ?
C42 C43 1.507(6) . ?
C44 C45 1.500(7) . ?
