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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CDM437_3
_database_code_depnum_ccdc_archive 'CCDC 2203739'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Bartholome'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT939_CDM437_3            
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     643.05 Check
RESPONSE: The large Q peak next to Chromium would require disorder modelling of the Cr center
;
# Added during the CSD deposition process: Friday 26 August 2022 06:39 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'TMB-boratabenzene Cr(CO)3 complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H50 B Cr K O9 Si, 2(C6 H6)'
_chemical_formula_sum            'C45 H62 B Cr K O9 Si'
_chemical_formula_weight         876.94

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.3500(10)
_cell_length_b                   11.5688(11)
_cell_length_c                   18.8139(18)
_cell_angle_alpha                74.292(4)
_cell_angle_beta                 86.768(3)
_cell_angle_gamma                77.513(3)
_cell_volume                     2321.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9706
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      33.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    0.413
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68284
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11457
_reflns_number_gt                10345
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0705P)²+1.5165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11457
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.018
_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
C40A C 0.7154(3) 0.1851(5) 0.0628(2) 0.0521(9) Uani 0.498(7) 1 d G . P A 1
H40A H 0.6530 0.1747 0.0984 0.063 Uiso 0.498(7) 1 calc R U P A 1
C41A C 0.7693(4) 0.2857(4) 0.0514(2) 0.0521(9) Uani 0.498(7) 1 d G . P A 1
H41A H 0.7437 0.3441 0.0792 0.063 Uiso 0.498(7) 1 calc R U P A 1
C42A C 0.8605(4) 0.3008(3) -0.0006(3) 0.0521(9) Uani 0.498(7) 1 d G . P A 1
H42A H 0.8973 0.3696 -0.0083 0.063 Uiso 0.498(7) 1 calc R U P A 1
C43A C 0.8979(3) 0.2154(4) -0.0412(2) 0.0521(9) Uani 0.498(7) 1 d G . P A 1
H43A H 0.9603 0.2258 -0.0767 0.063 Uiso 0.498(7) 1 calc R U P A 1
C44A C 0.8440(4) 0.1148(4) -0.0298(3) 0.0521(9) Uani 0.498(7) 1 d G . P A 1
H44A H 0.8696 0.0564 -0.0576 0.063 Uiso 0.498(7) 1 calc R U P A 1
C45A C 0.7528(4) 0.0996(3) 0.0222(3) 0.0521(9) Uani 0.498(7) 1 d G . P A 1
H45A H 0.7160 0.0309 0.0300 0.063 Uiso 0.498(7) 1 calc R U P A 1
C40B C 0.7233(4) 0.1212(4) 0.0571(2) 0.0564(10) Uani 0.502(7) 1 d G . P A 2
H40B H 0.6708 0.0751 0.0875 0.068 Uiso 0.502(7) 1 calc R U P A 2
C41B C 0.7318(4) 0.2343(4) 0.0665(2) 0.0564(10) Uani 0.502(7) 1 d G . P A 2
H41B H 0.6850 0.2654 0.1033 0.068 Uiso 0.502(7) 1 calc R U P A 2
C42B C 0.8086(5) 0.3018(3) 0.0219(3) 0.0564(10) Uani 0.502(7) 1 d G . P A 2
H42B H 0.8144 0.3791 0.0283 0.068 Uiso 0.502(7) 1 calc R U P A 2
C43B C 0.8770(4) 0.2564(4) -0.0320(2) 0.0564(10) Uani 0.502(7) 1 d G . P A 2
H43B H 0.9295 0.3025 -0.0625 0.068 Uiso 0.502(7) 1 calc R U P A 2
C44B C 0.8685(4) 0.1433(4) -0.0414(2) 0.0564(10) Uani 0.502(7) 1 d G . P A 2
H44B H 0.9152 0.1122 -0.0782 0.068 Uiso 0.502(7) 1 calc R U P A 2
C45B C 0.7917(5) 0.0757(3) 0.0032(2) 0.0564(10) Uani 0.502(7) 1 d G . P A 2
H45B H 0.7859 -0.0015 -0.0032 0.068 Uiso 0.502(7) 1 calc R U P A 2
K1 K 0.18767(3) 0.82694(4) 0.32543(2) 0.02623(10) Uani 1 1 d . . . . .
B1 B 0.74889(17) 0.43926(18) 0.22164(11) 0.0200(4) Uani 1 1 d . . . . .
Cr1 Cr 0.54827(2) 0.49054(2) 0.26655(2) 0.01743(8) Uani 1 1 d . . . . .
O1 O 0.66053(12) 0.62854(14) 0.34828(8) 0.0304(3) Uani 1 1 d . . . . .
O2 O 0.39720(15) 0.39901(16) 0.39564(8) 0.0378(4) Uani 1 1 d . . . . .
O3 O 0.32990(13) 0.69393(14) 0.23491(9) 0.0336(3) Uani 1 1 d . . . . .
O4 O 0.41648(12) 0.79217(13) 0.37724(8) 0.0267(3) Uani 1 1 d . . . . .
O5 O 0.34042(13) 0.98446(14) 0.24967(8) 0.0322(3) Uani 1 1 d . . . . .
O6 O 0.10458(14) 1.01110(14) 0.19967(8) 0.0344(3) Uani 1 1 d . . . . .
O7 O -0.06579(13) 0.91700(14) 0.29897(9) 0.0328(3) Uani 1 1 d . . . . .
O8 O 0.01748(12) 0.70600(14) 0.41648(8) 0.0289(3) Uani 1 1 d . . . . .
O9 O 0.24924(12) 0.68611(12) 0.47058(8) 0.0265(3) Uani 1 1 d . . . . .
Si1 Si 0.68483(5) 0.67238(5) 0.10343(3) 0.02651(12) Uani 1 1 d . . . . .
C1 C 0.65861(15) 0.51930(17) 0.16094(9) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.55404(16) 0.47521(18) 0.15033(10) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.52591(16) 0.36620(18) 0.19851(11) 0.0249(4) Uani 1 1 d . . . . .
C4 C 0.60229(16) 0.29469(17) 0.25974(11) 0.0249(4) Uani 1 1 d . . . . .
C5 C 0.70947(15) 0.32852(16) 0.27388(10) 0.0216(3) Uani 1 1 d . . . . .
C6 C 0.46858(19) 0.5430(2) 0.08582(12) 0.0354(5) Uani 1 1 d . . . . .
H6A H 0.4479 0.4837 0.0626 0.048(8) Uiso 1 1 calc R . . . .
H6B H 0.5079 0.6008 0.0496 0.056(9) Uiso 1 1 calc R . . . .
H6C H 0.3949 0.5880 0.1038 0.063(9) Uiso 1 1 calc R . . . .
C7 C 0.41524(19) 0.3226(2) 0.18316(14) 0.0384(5) Uani 1 1 d . . . . .
H7A H 0.3728 0.3808 0.1397 0.058 Uiso 1 1 calc R U . . .
H7B H 0.3613 0.3176 0.2259 0.058 Uiso 1 1 calc R U . . .
H7C H 0.4402 0.2414 0.1740 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5696(2) 0.1795(2) 0.30977(14) 0.0376(5) Uani 1 1 d . . . . .
H8A H 0.4934 0.1686 0.2931 0.056 Uiso 1 1 calc R U . . .
H8B H 0.5605 0.1871 0.3605 0.056 Uiso 1 1 calc R U . . .
H8C H 0.6336 0.1083 0.3081 0.056 Uiso 1 1 calc R U . . .
C9 C 0.78372(18) 0.25027(18) 0.34134(11) 0.0288(4) Uani 1 1 d . . . . .
H9A H 0.8550 0.2837 0.3444 0.043 Uiso 1 1 calc R U . . .
H9B H 0.8093 0.1658 0.3372 0.043 Uiso 1 1 calc R U . . .
H9C H 0.7348 0.2508 0.3859 0.043 Uiso 1 1 calc R U . . .
C10 C 0.88145(15) 0.46067(16) 0.22786(10) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.96476(16) 0.43715(18) 0.17297(11) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.9399 0.4090 0.1344 0.030 Uiso 1 1 calc R U . . .
C12 C 1.08254(17) 0.4537(2) 0.17300(12) 0.0313(4) Uani 1 1 d . . . . .
H12 H 1.1365 0.4370 0.1348 0.038 Uiso 1 1 calc R U . . .
C13 C 1.12133(17) 0.4945(2) 0.22875(13) 0.0327(4) Uani 1 1 d . . . . .
H13 H 1.2012 0.5076 0.2284 0.039 Uiso 1 1 calc R U . . .
C14 C 1.04247(17) 0.51579(19) 0.28470(12) 0.0296(4) Uani 1 1 d . . . . .
H14 H 1.0685 0.5426 0.3234 0.036 Uiso 1 1 calc R U . . .
C15 C 0.92481(16) 0.49809(18) 0.28460(11) 0.0253(4) Uani 1 1 d . . . . .
H15 H 0.8725 0.5117 0.3241 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5454(2) 0.7979(2) 0.07794(15) 0.0447(6) Uani 1 1 d . . . . .
H16A H 0.4884 0.7707 0.0521 0.067 Uiso 1 1 calc R U . . .
H16B H 0.5678 0.8718 0.0456 0.067 Uiso 1 1 calc R U . . .
H16C H 0.5077 0.8164 0.1228 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7808(2) 0.7412(2) 0.15146(14) 0.0417(5) Uani 1 1 d . . . . .
H17A H 0.7420 0.7521 0.1978 0.063 Uiso 1 1 calc R U . . .
H17B H 0.7902 0.8211 0.1196 0.063 Uiso 1 1 calc R U . . .
H17C H 0.8603 0.6864 0.1621 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7626(2) 0.6535(3) 0.01507(13) 0.0453(6) Uani 1 1 d . . . . .
H18A H 0.7140 0.6176 -0.0111 0.068 Uiso 1 1 calc R U . . .
H18B H 0.8422 0.5991 0.0264 0.068 Uiso 1 1 calc R U . . .
H18C H 0.7721 0.7338 -0.0161 0.068 Uiso 1 1 calc R U . . .
C19 C 0.61685(15) 0.57499(16) 0.31630(10) 0.0215(3) Uani 1 1 d . . . . .
C20 C 0.45912(17) 0.43337(17) 0.34604(10) 0.0244(4) Uani 1 1 d . . . . .
C21 C 0.41753(16) 0.61620(17) 0.24475(10) 0.0233(3) Uani 1 1 d . . . . .
C22 C 0.48326(18) 0.88426(19) 0.34578(12) 0.0305(4) Uani 1 1 d . . . . .
H22A H 0.5702 0.8517 0.3570 0.037 Uiso 1 1 calc R U . . .
H22B H 0.4558 0.9557 0.3664 0.037 Uiso 1 1 calc R U . . .
C23 C 0.46281(18) 0.92222(19) 0.26372(12) 0.0311(4) Uani 1 1 d . . . . .
H23A H 0.5173 0.9772 0.2391 0.037 Uiso 1 1 calc R U . . .
H23B H 0.4799 0.8490 0.2442 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3096(2) 1.0208(2) 0.17365(12) 0.0366(5) Uani 1 1 d . . . . .
H24A H 0.3178 0.9475 0.1547 0.044 Uiso 1 1 calc R U . . .
H24B H 0.3642 1.0726 0.1451 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1814(2) 1.0919(2) 0.16553(13) 0.0403(5) Uani 1 1 d . . . . .
H25A H 0.1715 1.1601 0.1892 0.048 Uiso 1 1 calc R U . . .
H25B H 0.1605 1.1271 0.1126 0.048 Uiso 1 1 calc R U . . .
C26 C -0.0189(2) 1.0725(2) 0.19631(14) 0.0440(6) Uani 1 1 d . . . . .
H26A H -0.0414 1.1192 0.1448 0.053 Uiso 1 1 calc R U . . .
H26B H -0.0323 1.1309 0.2274 0.053 Uiso 1 1 calc R U . . .
C27 C -0.0944(2) 0.9782(3) 0.22358(14) 0.0454(6) Uani 1 1 d . . . . .
H27A H -0.1810 1.0183 0.2187 0.055 Uiso 1 1 calc R U . . .
H27B H -0.0783 0.9181 0.1937 0.055 Uiso 1 1 calc R U . . .
C28 C -0.13190(19) 0.8229(2) 0.32628(14) 0.0385(5) Uani 1 1 d . . . . .
H28A H -0.1081 0.7586 0.2995 0.046 Uiso 1 1 calc R U . . .
H28B H -0.2194 0.8574 0.3185 0.046 Uiso 1 1 calc R U . . .
C29 C -0.10607(19) 0.7683(2) 0.40687(14) 0.0376(5) Uani 1 1 d . . . . .
H29A H -0.1224 0.8339 0.4329 0.045 Uiso 1 1 calc R U . . .
H29B H -0.1590 0.7098 0.4280 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0489(2) 0.6569(2) 0.49251(11) 0.0329(4) Uani 1 1 d . . . . .
H30A H -0.0013 0.5971 0.5166 0.040 Uiso 1 1 calc R U . . .
H30B H 0.0344 0.7236 0.5176 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1798(2) 0.59463(19) 0.49825(12) 0.0324(4) Uani 1 1 d . . . . .
H31A H 0.2015 0.5516 0.5504 0.039 Uiso 1 1 calc R U . . .
H31B H 0.1960 0.5334 0.4691 0.039 Uiso 1 1 calc R U . . .
C32 C 0.37557(18) 0.63536(18) 0.48025(11) 0.0288(4) Uani 1 1 d . . . . .
H32A H 0.4007 0.5735 0.4519 0.035 Uiso 1 1 calc R U . . .
H32B H 0.3937 0.5944 0.5331 0.035 Uiso 1 1 calc R U . . .
C33 C 0.44302(17) 0.73725(19) 0.45354(11) 0.0282(4) Uani 1 1 d . . . . .
H33A H 0.4180 0.7992 0.4819 0.034 Uiso 1 1 calc R U . . .
H33B H 0.5309 0.7043 0.4606 0.034 Uiso 1 1 calc R U . . .
C34 C 0.0986(2) 1.0649(2) 0.40253(15) 0.0409(5) Uani 1 1 d . . . . .
H34 H 0.0315 1.0395 0.3881 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1666(2) 0.9928(2) 0.46333(15) 0.0423(5) Uani 1 1 d . . . . .
H35 H 0.1463 0.9178 0.4907 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2646(2) 1.0298(2) 0.48451(13) 0.0392(5) Uani 1 1 d . . . . .
H36 H 0.3114 0.9802 0.5264 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2940(2) 1.1393(2) 0.44440(13) 0.0356(5) Uani 1 1 d . . . . .
H37 H 0.3610 1.1648 0.4588 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2261(2) 1.2111(2) 0.38376(13) 0.0352(4) Uani 1 1 d . . . . .
H38 H 0.2463 1.2862 0.3564 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1282(2) 1.1742(2) 0.36247(13) 0.0371(5) Uani 1 1 d . . . . .
H39 H 0.0817 1.2237 0.3205 0.045 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
C40A C41A 1.3900 . ?
C40A C45A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
K1 O4 2.7346(14) . ?
K1 O6 2.7712(15) . ?
K1 O3 2.8122(15) . ?
K1 O9 2.8133(14) . ?
K1 O5 2.8353(15) . ?
K1 O8 2.8498(15) . ?
K1 O7 2.8625(15) . ?
K1 C34 3.391(2) . ?
K1 C24 3.539(2) . ?
B1 C5 1.524(3) . ?
B1 C1 1.536(3) . ?
B1 C10 1.592(2) . ?
B1 Cr1 2.3919(19) . ?
Cr1 C20 1.8115(19) . ?
Cr1 C21 1.8156(19) . ?
Cr1 C19 1.8284(18) . ?
Cr1 C3 2.2278(18) . ?
Cr1 C2 2.2372(18) . ?
Cr1 C4 2.2524(18) . ?
Cr1 C1 2.2734(17) . ?
Cr1 C5 2.2990(17) . ?
O1 C19 1.166(2) . ?
O2 C20 1.170(2) . ?
O3 C21 1.173(2) . ?
O4 C22 1.420(2) . ?
O4 C33 1.424(2) . ?
O5 C24 1.419(3) . ?
O5 C23 1.423(3) . ?
O6 C25 1.418(3) . ?
O6 C26 1.424(3) . ?
O7 C28 1.421(3) . ?
O7 C27 1.424(3) . ?
O8 C30 1.423(3) . ?
O8 C29 1.428(2) . ?
O9 C31 1.424(2) . ?
O9 C32 1.429(2) . ?
Si1 C17 1.874(2) . ?
Si1 C18 1.881(2) . ?
Si1 C1 1.8841(19) . ?
Si1 C16 1.886(2) . ?
C1 C2 1.433(2) . ?
C2 C3 1.427(3) . ?
C2 C6 1.522(3) . ?
C3 C4 1.432(3) . ?
C3 C7 1.520(3) . ?
C4 C5 1.415(2) . ?
C4 C8 1.515(3) . ?
C5 C9 1.520(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.402(2) . ?
C10 C15 1.404(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
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 . ?
C22 C23 1.503(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.502(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.496(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.495(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.500(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.501(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.380(4) . ?
C34 C39 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41A C40A C45A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C45A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C45A C40A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C40A C45A H45A 120.0 . . ?
C41B C40B C45B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C45B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C40B C45B H45B 120.0 . . ?
O4 K1 O6 121.08(5) . . ?
O4 K1 O3 76.73(4) . . ?
O6 K1 O3 88.79(5) . . ?
O4 K1 O9 59.82(4) . . ?
O6 K1 O9 165.77(5) . . ?
O3 K1 O9 104.80(4) . . ?
O4 K1 O5 60.86(4) . . ?
O6 K1 O5 60.23(5) . . ?
O3 K1 O5 75.93(5) . . ?
O9 K1 O5 118.43(4) . . ?
O4 K1 O8 119.29(4) . . ?
O6 K1 O8 118.48(5) . . ?
O3 K1 O8 115.54(5) . . ?
O9 K1 O8 59.60(4) . . ?
O5 K1 O8 168.51(4) . . ?
O4 K1 O7 161.94(5) . . ?
O6 K1 O7 59.48(5) . . ?
O3 K1 O7 120.79(5) . . ?
O9 K1 O7 114.73(4) . . ?
O5 K1 O7 116.23(5) . . ?
O8 K1 O7 59.58(4) . . ?
O4 K1 C34 89.75(5) . . ?
O6 K1 C34 80.88(6) . . ?
O3 K1 C34 155.62(5) . . ?
O9 K1 C34 84.95(6) . . ?
O5 K1 C34 79.78(5) . . ?
O8 K1 C34 88.73(5) . . ?
O7 K1 C34 72.33(5) . . ?
O4 K1 C24 80.44(5) . . ?
O6 K1 C24 41.97(5) . . ?
O3 K1 C24 67.98(5) . . ?
O9 K1 C24 139.89(5) . . ?
O5 K1 C24 22.42(5) . . ?
O8 K1 C24 160.22(5) . . ?
O7 K1 C24 101.33(5) . . ?
C34 K1 C24 90.03(6) . . ?
C5 B1 C1 116.40(15) . . ?
C5 B1 C10 119.92(15) . . ?
C1 B1 C10 123.51(16) . . ?
C5 B1 Cr1 67.76(9) . . ?
C1 B1 Cr1 66.65(9) . . ?
C10 B1 Cr1 141.41(13) . . ?
C20 Cr1 C21 83.35(8) . . ?
C20 Cr1 C19 92.05(8) . . ?
C21 Cr1 C19 90.41(8) . . ?
C20 Cr1 C3 99.37(8) . . ?
C21 Cr1 C3 104.88(7) . . ?
C19 Cr1 C3 161.79(7) . . ?
C20 Cr1 C2 132.54(7) . . ?
C21 Cr1 C2 90.57(7) . . ?
C19 Cr1 C2 135.17(8) . . ?
C3 Cr1 C2 37.28(7) . . ?
C20 Cr1 C4 86.36(8) . . ?
C21 Cr1 C4 137.89(7) . . ?
C19 Cr1 C4 130.77(8) . . ?
C3 Cr1 C4 37.26(7) . . ?
C2 Cr1 C4 67.38(7) . . ?
C20 Cr1 C1 166.32(7) . . ?
C21 Cr1 C1 103.37(7) . . ?
C19 Cr1 C1 99.72(7) . . ?
C3 Cr1 C1 67.54(7) . . ?
C2 Cr1 C1 37.03(6) . . ?
C4 Cr1 C1 80.69(7) . . ?
C20 Cr1 C5 102.40(8) . . ?
C21 Cr1 C5 170.05(7) . . ?
C19 Cr1 C5 97.42(7) . . ?
C3 Cr1 C5 66.40(7) . . ?
C2 Cr1 C5 79.56(7) . . ?
C4 Cr1 C5 36.21(6) . . ?
C1 Cr1 C5 69.35(6) . . ?
C20 Cr1 B1 138.00(8) . . ?
C21 Cr1 B1 138.20(8) . . ?
C19 Cr1 B1 83.53(7) . . ?
C3 Cr1 B1 78.49(6) . . ?
C2 Cr1 B1 66.73(7) . . ?
C4 Cr1 B1 66.51(7) . . ?
C1 Cr1 B1 38.35(6) . . ?
C5 Cr1 B1 37.86(6) . . ?
C21 O3 K1 133.92(13) . . ?
C22 O4 C33 112.26(15) . . ?
C22 O4 K1 117.54(12) . . ?
C33 O4 K1 120.17(11) . . ?
C24 O5 C23 113.17(16) . . ?
C24 O5 K1 107.93(12) . . ?
C23 O5 K1 109.09(11) . . ?
C25 O6 C26 112.09(17) . . ?
C25 O6 K1 118.05(13) . . ?
C26 O6 K1 118.67(13) . . ?
C28 O7 C27 111.09(17) . . ?
C28 O7 K1 111.72(12) . . ?
C27 O7 K1 113.21(13) . . ?
C30 O8 C29 111.66(16) . . ?
C30 O8 K1 115.69(11) . . ?
C29 O8 K1 116.26(12) . . ?
C31 O9 C32 111.42(15) . . ?
C31 O9 K1 113.54(11) . . ?
C32 O9 K1 113.07(11) . . ?
C17 Si1 C18 107.91(13) . . ?
C17 Si1 C1 112.89(9) . . ?
C18 Si1 C1 109.50(10) . . ?
C17 Si1 C16 102.89(12) . . ?
C18 Si1 C16 107.48(12) . . ?
C1 Si1 C16 115.70(10) . . ?
C2 C1 B1 118.28(16) . . ?
C2 C1 Si1 121.37(14) . . ?
B1 C1 Si1 120.34(13) . . ?
C2 C1 Cr1 70.11(10) . . ?
B1 C1 Cr1 75.00(10) . . ?
Si1 C1 Cr1 124.94(9) . . ?
C3 C2 C1 122.09(17) . . ?
C3 C2 C6 117.11(17) . . ?
C1 C2 C6 120.80(18) . . ?
C3 C2 Cr1 71.01(10) . . ?
C1 C2 Cr1 72.86(10) . . ?
C6 C2 Cr1 130.43(13) . . ?
C2 C3 C4 121.21(16) . . ?
C2 C3 C7 119.51(18) . . ?
C4 C3 C7 119.25(19) . . ?
C2 C3 Cr1 71.72(10) . . ?
C4 C3 Cr1 72.30(10) . . ?
C7 C3 Cr1 130.85(13) . . ?
C5 C4 C3 121.14(17) . . ?
C5 C4 C8 119.09(18) . . ?
C3 C4 C8 119.76(17) . . ?
C5 C4 Cr1 73.69(10) . . ?
C3 C4 Cr1 70.44(10) . . ?
C8 C4 Cr1 129.71(14) . . ?
C4 C5 C9 118.04(16) . . ?
C4 C5 B1 120.24(17) . . ?
C9 C5 B1 121.71(16) . . ?
C4 C5 Cr1 70.10(10) . . ?
C9 C5 Cr1 128.48(13) . . ?
B1 C5 Cr1 74.38(10) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 116.13(16) . . ?
C11 C10 B1 117.69(16) . . ?
C15 C10 B1 126.16(16) . . ?
C12 C11 C10 122.26(18) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 120.07(18) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.21(18) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.37(19) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.90(18) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 Cr1 179.74(18) . . ?
O2 C20 Cr1 177.14(18) . . ?
O3 C21 Cr1 175.67(17) . . ?
O4 C22 C23 107.73(16) . . ?
O4 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O4 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
O5 C23 C22 108.28(16) . . ?
O5 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
O5 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O5 C24 C25 108.13(18) . . ?
O5 C24 K1 49.66(9) . . ?
C25 C24 K1 82.45(12) . . ?
O5 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
K1 C24 H24A 80.7 . . ?
O5 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
K1 C24 H24B 159.6 . . ?
H24A C24 H24B 108.4 . . ?
O6 C25 C24 108.56(18) . . ?
O6 C25 H25A 110.0 . . ?
C24 C25 H25A 110.0 . . ?
O6 C25 H25B 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O6 C26 C27 108.4(2) . . ?
O6 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
O6 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O7 C27 C26 109.22(19) . . ?
O7 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
O7 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
O7 C28 C29 108.93(18) . . ?
O7 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O7 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O8 C29 C28 109.12(17) . . ?
O8 C29 H29A 109.9 . . ?
C28 C29 H29A 109.9 . . ?
O8 C29 H29B 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O8 C30 C31 108.63(16) . . ?
O8 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
O8 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
O9 C31 C30 108.08(17) . . ?
O9 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O9 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O9 C32 C33 108.69(16) . . ?
O9 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O9 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
O4 C33 C32 108.27(15) . . ?
O4 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C39 120.0(2) . . ?
C35 C34 K1 86.92(14) . . ?
C39 C34 K1 114.88(16) . . ?
C35 C34 H34 120.0 . . ?
C39 C34 H34 120.0 . . ?
K1 C34 H34 68.5 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.9(2) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C40A 0.0 . . . . ?
C41A C40A C45A C44A 0.0 . . . . ?
C45B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C40B 0.0 . . . . ?
C41B C40B C45B C44B 0.0 . . . . ?
C5 B1 C1 C2 -9.5(2) . . . . ?
C10 B1 C1 C2 165.63(16) . . . . ?
Cr1 B1 C1 C2 -57.04(13) . . . . ?
C5 B1 C1 Si1 169.60(12) . . . . ?
C10 B1 C1 Si1 -15.3(2) . . . . ?
Cr1 B1 C1 Si1 122.02(12) . . . . ?
C5 B1 C1 Cr1 47.59(14) . . . . ?
C10 B1 C1 Cr1 -137.33(17) . . . . ?
C17 Si1 C1 C2 154.15(16) . . . . ?
C18 Si1 C1 C2 -85.61(17) . . . . ?
C16 Si1 C1 C2 35.99(18) . . . . ?
C17 Si1 C1 B1 -24.88(18) . . . . ?
C18 Si1 C1 B1 95.36(16) . . . . ?
C16 Si1 C1 B1 -143.04(15) . . . . ?
C17 Si1 C1 Cr1 67.59(14) . . . . ?
C18 Si1 C1 Cr1 -172.17(12) . . . . ?
C16 Si1 C1 Cr1 -50.57(15) . . . . ?
B1 C1 C2 C3 6.1(2) . . . . ?
Si1 C1 C2 C3 -172.98(13) . . . . ?
Cr1 C1 C2 C3 -53.46(15) . . . . ?
B1 C1 C2 C6 -173.15(16) . . . . ?
Si1 C1 C2 C6 7.8(2) . . . . ?
Cr1 C1 C2 C6 127.32(17) . . . . ?
B1 C1 C2 Cr1 59.53(14) . . . . ?
Si1 C1 C2 Cr1 -119.52(12) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C6 C2 C3 C4 178.60(17) . . . . ?
Cr1 C2 C3 C4 -54.93(15) . . . . ?
C1 C2 C3 C7 -178.52(17) . . . . ?
C6 C2 C3 C7 0.7(3) . . . . ?
Cr1 C2 C3 C7 127.19(17) . . . . ?
C1 C2 C3 Cr1 54.29(15) . . . . ?
C6 C2 C3 Cr1 -126.47(16) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C7 C3 C4 C5 176.80(17) . . . . ?
Cr1 C3 C4 C5 -55.74(15) . . . . ?
C2 C3 C4 C8 179.97(17) . . . . ?
C7 C3 C4 C8 -2.2(3) . . . . ?
Cr1 C3 C4 C8 125.30(17) . . . . ?
C2 C3 C4 Cr1 54.67(15) . . . . ?
C7 C3 C4 Cr1 -127.46(17) . . . . ?
C3 C4 C5 C9 178.08(16) . . . . ?
C8 C4 C5 C9 -3.0(3) . . . . ?
Cr1 C4 C5 C9 123.84(16) . . . . ?
C3 C4 C5 B1 -2.9(3) . . . . ?
C8 C4 C5 B1 176.06(17) . . . . ?
Cr1 C4 C5 B1 -57.14(15) . . . . ?
C3 C4 C5 Cr1 54.24(15) . . . . ?
C8 C4 C5 Cr1 -126.80(17) . . . . ?
C1 B1 C5 C4 8.0(2) . . . . ?
C10 B1 C5 C4 -167.25(16) . . . . ?
Cr1 B1 C5 C4 55.10(14) . . . . ?
C1 B1 C5 C9 -173.00(16) . . . . ?
C10 B1 C5 C9 11.7(3) . . . . ?
Cr1 B1 C5 C9 -125.92(17) . . . . ?
C1 B1 C5 Cr1 -47.08(14) . . . . ?
C10 B1 C5 Cr1 137.65(16) . . . . ?
C5 B1 C10 C11 106.5(2) . . . . ?
C1 B1 C10 C11 -68.4(2) . . . . ?
Cr1 B1 C10 C11 -162.30(17) . . . . ?
C5 B1 C10 C15 -71.7(2) . . . . ?
C1 B1 C10 C15 113.4(2) . . . . ?
Cr1 B1 C10 C15 19.5(3) . . . . ?
C15 C10 C11 C12 -2.1(3) . . . . ?
B1 C10 C11 C12 179.58(18) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C10 -1.2(3) . . . . ?
C11 C10 C15 C14 2.6(3) . . . . ?
B1 C10 C15 C14 -179.23(18) . . . . ?
C33 O4 C22 C23 171.63(16) . . . . ?
K1 O4 C22 C23 -42.69(18) . . . . ?
C24 O5 C23 C22 -177.84(16) . . . . ?
K1 O5 C23 C22 -57.67(16) . . . . ?
O4 C22 C23 O5 68.1(2) . . . . ?
C23 O5 C24 C25 -176.53(17) . . . . ?
K1 O5 C24 C25 62.64(18) . . . . ?
C23 O5 C24 K1 120.83(17) . . . . ?
C26 O6 C25 C24 178.2(2) . . . . ?
K1 O6 C25 C24 34.8(2) . . . . ?
O5 C24 C25 O6 -66.5(2) . . . . ?
K1 C24 C25 O6 -23.47(16) . . . . ?
C25 O6 C26 C27 172.0(2) . . . . ?
K1 O6 C26 C27 -44.8(2) . . . . ?
C28 O7 C27 C26 -177.5(2) . . . . ?
K1 O7 C27 C26 -50.9(2) . . . . ?
O6 C26 C27 O7 63.1(3) . . . . ?
C27 O7 C28 C29 -175.60(19) . . . . ?
K1 O7 C28 C29 56.9(2) . . . . ?
C30 O8 C29 C28 177.27(17) . . . . ?
K1 O8 C29 C28 41.5(2) . . . . ?
O7 C28 C29 O8 -66.5(2) . . . . ?
C29 O8 C30 C31 -179.22(17) . . . . ?
K1 O8 C30 C31 -43.22(19) . . . . ?
C32 O9 C31 C30 174.83(16) . . . . ?
K1 O9 C31 C30 -56.12(18) . . . . ?
O8 C30 C31 O9 66.2(2) . . . . ?
C31 O9 C32 C33 -177.19(16) . . . . ?
K1 O9 C32 C33 53.51(17) . . . . ?
C22 O4 C33 C32 -175.83(15) . . . . ?
K1 O4 C33 C32 39.50(18) . . . . ?
O9 C32 C33 O4 -60.7(2) . . . . ?
C39 C34 C35 C36 0.1(4) . . . . ?
K1 C34 C35 C36 117.2(2) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C35 C34 C39 C38 -0.2(3) . . . . ?
K1 C34 C39 C38 -101.7(2) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.149

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CDM439_2
_database_code_depnum_ccdc_archive 'CCDC 2203740'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Bartholome'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'TMB-boratabenzene Mo(CO)3 complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H50 B K Mo O9 Si, 2(C6 H6)'
_chemical_formula_sum            'C45 H62 B K Mo O9 Si'
_chemical_formula_weight         920.88

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'
B B 0.0013 0.0007 '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'
Mo Mo -1.6832 0.6857 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.2735(3)
_cell_length_b                   11.8132(4)
_cell_length_c                   18.8859(6)
_cell_angle_alpha                73.6900(10)
_cell_angle_beta                 81.3020(10)
_cell_angle_gamma                78.3010(10)
_cell_volume                     2351.86(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47893
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         27.102
_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             10366
_reflns_number_gt                9214
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0494P)²+1.1470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10366
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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
C40A C 0.2678(5) 0.1940(4) 0.08660(16) 0.0540(10) Uani 0.555(7) 1 d G . P A 1
H40A H 0.2658 0.1944 0.1370 0.065 Uiso 0.555(7) 1 calc R U P A 1
C41A C 0.3117(5) 0.2846(3) 0.0305(3) 0.0540(10) Uani 0.555(7) 1 d G . P A 1
H41A H 0.3397 0.3468 0.0425 0.065 Uiso 0.555(7) 1 calc R U P A 1
C42A C 0.3147(4) 0.2840(3) -0.0433(2) 0.0540(10) Uani 0.555(7) 1 d G . P A 1
H42A H 0.3448 0.3459 -0.0816 0.065 Uiso 0.555(7) 1 calc R U P A 1
C43A C 0.2738(5) 0.1928(5) -0.06090(16) 0.0540(10) Uani 0.555(7) 1 d G . P A 1
H43A H 0.2758 0.1925 -0.1113 0.065 Uiso 0.555(7) 1 calc R U P A 1
C44A C 0.2299(4) 0.1023(4) -0.0048(3) 0.0540(10) Uani 0.555(7) 1 d G . P A 1
H44A H 0.2019 0.0400 -0.0168 0.065 Uiso 0.555(7) 1 calc R U P A 1
C45A C 0.2269(5) 0.1029(3) 0.0690(2) 0.0540(10) Uani 0.555(7) 1 d G . P A 1
H45A H 0.1968 0.0410 0.1073 0.065 Uiso 0.555(7) 1 calc R U P A 1
C40B C 0.2984(5) 0.2542(5) 0.0626(3) 0.0487(12) Uani 0.445(7) 1 d G . P A 2
H40B H 0.3219 0.2870 0.0977 0.058 Uiso 0.445(7) 1 calc R U P A 2
C41B C 0.3253(5) 0.3031(4) -0.0128(4) 0.0487(12) Uani 0.445(7) 1 d G . P A 2
H41B H 0.3673 0.3694 -0.0292 0.058 Uiso 0.445(7) 1 calc R U P A 2
C42B C 0.2909(5) 0.2550(5) -0.06431(19) 0.0487(12) Uani 0.445(7) 1 d G . P A 2
H42B H 0.3093 0.2884 -0.1158 0.058 Uiso 0.445(7) 1 calc R U P A 2
C43B C 0.2295(5) 0.1580(6) -0.0404(3) 0.0487(12) Uani 0.445(7) 1 d G . P A 2
H43B H 0.2060 0.1251 -0.0756 0.058 Uiso 0.445(7) 1 calc R U P A 2
C44B C 0.2026(5) 0.1091(4) 0.0350(3) 0.0487(12) Uani 0.445(7) 1 d G . P A 2
H44B H 0.1606 0.0428 0.0514 0.058 Uiso 0.445(7) 1 calc R U P A 2
C45B C 0.2370(5) 0.1572(5) 0.08648(18) 0.0487(12) Uani 0.445(7) 1 d G . P A 2
H45B H 0.2186 0.1237 0.1380 0.058 Uiso 0.445(7) 1 calc R U P A 2
K1 K 0.72228(5) 0.83177(5) 0.32588(3) 0.02918(12) Uani 1 1 d . . . . .
B1 B 1.2976(2) 0.4321(2) 0.22231(13) 0.0204(5) Uani 1 1 d . . . . .
Mo1 Mo 1.07936(2) 0.49366(2) 0.26823(2) 0.01803(6) Uani 1 1 d . . . . .
O1 O 1.18378(16) 0.63255(16) 0.35562(10) 0.0339(4) Uani 1 1 d . . . . .
O2 O 0.89113(17) 0.40716(17) 0.40099(10) 0.0379(4) Uani 1 1 d . . . . .
O3 O 0.86668(16) 0.70699(16) 0.22945(10) 0.0351(4) Uani 1 1 d . . . . .
O4 O 0.93960(15) 0.79649(15) 0.38087(9) 0.0275(3) Uani 1 1 d . . . . .
O5 O 0.89509(16) 0.98165(15) 0.25087(10) 0.0330(4) Uani 1 1 d . . . . .
O6 O 0.67321(18) 1.00252(17) 0.19367(11) 0.0418(5) Uani 1 1 d . . . . .
O7 O 0.47932(17) 0.91077(17) 0.28950(12) 0.0420(5) Uani 1 1 d . . . . .
O8 O 0.53418(15) 0.71226(16) 0.41193(10) 0.0330(4) Uani 1 1 d . . . . .
O9 O 0.75262(15) 0.69260(15) 0.47129(9) 0.0288(4) Uani 1 1 d . . . . .
Si1 Si 1.25760(6) 0.65538(6) 0.09928(3) 0.02674(14) Uani 1 1 d . . . . .
C1 C 1.22139(19) 0.5070(2) 0.15873(12) 0.0217(4) Uani 1 1 d . . . . .
C2 C 1.1201(2) 0.4605(2) 0.14688(13) 0.0252(5) Uani 1 1 d . . . . .
C3 C 1.0783(2) 0.3576(2) 0.19671(13) 0.0258(5) Uani 1 1 d . . . . .
C4 C 1.1409(2) 0.2918(2) 0.26040(13) 0.0240(5) Uani 1 1 d . . . . .
C5 C 1.24691(19) 0.32466(19) 0.27505(12) 0.0211(4) Uani 1 1 d . . . . .
C6 C 1.0570(2) 0.5155(3) 0.07626(15) 0.0379(6) Uani 1 1 d . . . . .
H6A H 1.1027 0.5746 0.0422 0.040(8) Uiso 1 1 calc R . . . .
H6B H 0.9741 0.5547 0.0886 0.054(9) Uiso 1 1 calc R . . . .
H6C H 1.0535 0.4524 0.0526 0.043(8) Uiso 1 1 calc R . . . .
C7 C 0.9724(2) 0.3132(3) 0.17871(17) 0.0395(6) Uani 1 1 d . . . . .
H7A H 0.9403 0.3682 0.1338 0.059 Uiso 1 1 calc R U . . .
H7B H 0.9081 0.3095 0.2201 0.059 Uiso 1 1 calc R U . . .
H7C H 1.0000 0.2333 0.1706 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0967(2) 0.1811(2) 0.31186(16) 0.0353(6) Uani 1 1 d . . . . .
H8A H 1.0231 0.1697 0.2949 0.053 Uiso 1 1 calc R U . . .
H8B H 1.0783 0.1913 0.3623 0.053 Uiso 1 1 calc R U . . .
H8C H 1.1602 0.1110 0.3116 0.053 Uiso 1 1 calc R U . . .
C9 C 1.3107(2) 0.2475(2) 0.34192(13) 0.0287(5) Uani 1 1 d . . . . .
H9A H 1.3820 0.2805 0.3454 0.043 Uiso 1 1 calc R U . . .
H9B H 1.3366 0.1657 0.3365 0.043 Uiso 1 1 calc R U . . .
H9C H 1.2545 0.2465 0.3870 0.043 Uiso 1 1 calc R U . . .
C10 C 1.42936(19) 0.45333(19) 0.23023(12) 0.0210(4) Uani 1 1 d . . . . .
C11 C 1.4604(2) 0.4937(2) 0.28667(13) 0.0266(5) Uani 1 1 d . . . . .
H11 H 1.3986 0.5125 0.3238 0.032 Uiso 1 1 calc R U . . .
C12 C 1.5792(2) 0.5071(2) 0.29014(14) 0.0292(5) Uani 1 1 d . . . . .
H12 H 1.5973 0.5356 0.3289 0.035 Uiso 1 1 calc R U . . .
C13 C 1.6705(2) 0.4790(2) 0.23734(14) 0.0313(5) Uani 1 1 d . . . . .
H13 H 1.7515 0.4886 0.2394 0.038 Uiso 1 1 calc R U . . .
C14 C 1.6434(2) 0.4367(2) 0.18111(14) 0.0310(5) Uani 1 1 d . . . . .
H14 H 1.7060 0.4162 0.1449 0.037 Uiso 1 1 calc R U . . .
C15 C 1.5240(2) 0.4245(2) 0.17798(13) 0.0250(5) Uani 1 1 d . . . . .
H15 H 1.5064 0.3958 0.1392 0.030 Uiso 1 1 calc R U . . .
C16 C 1.3423(3) 0.7280(2) 0.14714(16) 0.0409(6) Uani 1 1 d . . . . .
H16A H 1.3587 0.8047 0.1140 0.061 Uiso 1 1 calc R U . . .
H16B H 1.4194 0.6757 0.1601 0.061 Uiso 1 1 calc R U . . .
H16C H 1.2931 0.7417 0.1923 0.061 Uiso 1 1 calc R U . . .
C17 C 1.3537(3) 0.6355(3) 0.01203(15) 0.0424(7) Uani 1 1 d . . . . .
H17A H 1.3114 0.5978 -0.0145 0.064 Uiso 1 1 calc R U . . .
H17B H 1.4318 0.5845 0.0246 0.064 Uiso 1 1 calc R U . . .
H17C H 1.3683 0.7138 -0.0196 0.064 Uiso 1 1 calc R U . . .
C18 C 1.1195(3) 0.7720(3) 0.07224(17) 0.0442(7) Uani 1 1 d . . . . .
H18A H 1.0689 0.7415 0.0464 0.066 Uiso 1 1 calc R U . . .
H18B H 1.1456 0.8449 0.0394 0.066 Uiso 1 1 calc R U . . .
H18C H 1.0724 0.7904 0.1169 0.066 Uiso 1 1 calc R U . . .
C19 C 1.1420(2) 0.5819(2) 0.32333(12) 0.0233(4) Uani 1 1 d . . . . .
C20 C 0.9637(2) 0.4400(2) 0.35190(13) 0.0251(5) Uani 1 1 d . . . . .
C21 C 0.9492(2) 0.6285(2) 0.24182(13) 0.0251(5) Uani 1 1 d . . . . .
C22 C 1.0152(2) 0.8848(2) 0.35033(14) 0.0312(5) Uani 1 1 d . . . . .
H22A H 1.0994 0.8523 0.3635 0.037 Uiso 1 1 calc R U . . .
H22B H 0.9844 0.9555 0.3703 0.037 Uiso 1 1 calc R U . . .
C23 C 1.0135(2) 0.9197(2) 0.26792(14) 0.0327(5) Uani 1 1 d . . . . .
H23A H 1.0747 0.9719 0.2444 0.039 Uiso 1 1 calc R U . . .
H23B H 1.0336 0.8475 0.2488 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8826(3) 1.0161(2) 0.17363(14) 0.0386(6) Uani 1 1 d . . . . .
H24A H 0.8969 0.9444 0.1542 0.046 Uiso 1 1 calc R U . . .
H24B H 0.9429 1.0676 0.1468 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7566(3) 1.0829(3) 0.16231(16) 0.0442(7) Uani 1 1 d . . . . .
H25A H 0.7393 1.1496 0.1865 0.053 Uiso 1 1 calc R U . . .
H25B H 0.7484 1.1168 0.1087 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5500(3) 1.0575(3) 0.1858(2) 0.0625(10) Uani 1 1 d . . . . .
H26A H 0.5400 1.0996 0.1332 0.075 Uiso 1 1 calc R U . . .
H26B H 0.5255 1.1168 0.2156 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4720(3) 0.9616(4) 0.2120(2) 0.0675(11) Uani 1 1 d . . . . .
H27A H 0.3865 0.9963 0.2025 0.081 Uiso 1 1 calc R U . . .
H27B H 0.5009 0.8990 0.1849 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4062(3) 0.8190(3) 0.31753(18) 0.0450(7) Uani 1 1 d . . . . .
H28A H 0.4359 0.7536 0.2927 0.054 Uiso 1 1 calc R U . . .
H28B H 0.3206 0.8520 0.3073 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4129(2) 0.7718(3) 0.39864(18) 0.0434(7) Uani 1 1 d . . . . .
H29A H 0.3904 0.8384 0.4230 0.052 Uiso 1 1 calc R U . . .
H29B H 0.3551 0.7151 0.4197 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5474(2) 0.6645(3) 0.48922(15) 0.0366(6) Uani 1 1 d . . . . .
H30A H 0.4915 0.6063 0.5116 0.044 Uiso 1 1 calc R U . . .
H30B H 0.5271 0.7296 0.5148 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6760(2) 0.6042(2) 0.49764(15) 0.0358(6) Uani 1 1 d . . . . .
H31A H 0.6859 0.5634 0.5504 0.043 Uiso 1 1 calc R U . . .
H31B H 0.6983 0.5435 0.4688 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8769(2) 0.6435(2) 0.48269(14) 0.0307(5) Uani 1 1 d . . . . .
H32A H 0.9077 0.5833 0.4539 0.037 Uiso 1 1 calc R U . . .
H32B H 0.8840 0.6035 0.5358 0.037 Uiso 1 1 calc R U . . .
C33 C 0.9502(2) 0.7429(2) 0.45786(13) 0.0288(5) Uani 1 1 d . . . . .
H33A H 0.9193 0.8032 0.4865 0.035 Uiso 1 1 calc R U . . .
H33B H 1.0366 0.7109 0.4662 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6129(2) 1.0612(2) 0.40185(18) 0.0411(6) Uani 1 1 d . . . . .
H34 H 0.5484 1.0356 0.3867 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6511(2) 1.1669(2) 0.36173(16) 0.0372(6) Uani 1 1 d . . . . .
H35 H 0.6132 1.2138 0.3188 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7440(2) 1.2042(2) 0.38387(15) 0.0376(6) Uani 1 1 d . . . . .
H36 H 0.7703 1.2768 0.3561 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7992(2) 1.1364(3) 0.44633(15) 0.0379(6) Uani 1 1 d . . . . .
H37 H 0.8629 1.1629 0.4617 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7619(3) 1.0304(2) 0.48631(16) 0.0410(6) Uani 1 1 d . . . . .
H38 H 0.8003 0.9834 0.5290 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6687(3) 0.9926(2) 0.46421(17) 0.0431(7) Uani 1 1 d . . . . .
H39 H 0.6428 0.9197 0.4917 0.052 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
C40A C41A 1.3900 . ?
C40A C45A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
K1 O4 2.7142(17) . ?
K1 O6 2.7831(19) . ?
K1 O3 2.7887(18) . ?
K1 O9 2.8075(17) . ?
K1 O8 2.8310(18) . ?
K1 O7 2.8315(19) . ?
K1 O5 2.8447(18) . ?
K1 C34 3.350(3) . ?
B1 C5 1.530(3) . ?
B1 C1 1.539(3) . ?
B1 C10 1.591(3) . ?
B1 Mo1 2.513(2) . ?
Mo1 C20 1.936(2) . ?
Mo1 C21 1.941(2) . ?
Mo1 C19 1.949(2) . ?
Mo1 C3 2.375(2) . ?
Mo1 C4 2.385(2) . ?
Mo1 C2 2.393(2) . ?
Mo1 C1 2.405(2) . ?
Mo1 C5 2.443(2) . ?
O1 C19 1.165(3) . ?
O2 C20 1.173(3) . ?
O3 C21 1.172(3) . ?
O4 C22 1.422(3) . ?
O4 C33 1.426(3) . ?
O5 C24 1.421(3) . ?
O5 C23 1.422(3) . ?
O6 C25 1.419(3) . ?
O6 C26 1.420(4) . ?
O7 C27 1.426(4) . ?
O7 C28 1.430(3) . ?
O8 C30 1.428(3) . ?
O8 C29 1.429(3) . ?
O9 C31 1.424(3) . ?
O9 C32 1.427(3) . ?
Si1 C16 1.869(3) . ?
Si1 C17 1.876(3) . ?
Si1 C1 1.883(2) . ?
Si1 C18 1.886(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.429(3) . ?
C2 C6 1.523(3) . ?
C3 C4 1.435(3) . ?
C3 C7 1.515(3) . ?
C4 C5 1.415(3) . ?
C4 C8 1.518(3) . ?
C5 C9 1.518(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.396(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
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 . ?
C22 C23 1.496(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.492(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.503(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.484(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.491(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.499(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.381(4) . ?
C34 C39 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41A C40A C45A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C45A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C40A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C40A C45A H45A 120.0 . . ?
C41B C40B C45B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C45B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C40B C45B H45B 120.0 . . ?
O4 K1 O6 120.83(6) . . ?
O4 K1 O3 80.83(5) . . ?
O6 K1 O3 82.27(6) . . ?
O4 K1 O9 60.09(5) . . ?
O6 K1 O9 169.74(6) . . ?
O3 K1 O9 107.70(5) . . ?
O4 K1 O8 119.42(5) . . ?
O6 K1 O8 119.39(6) . . ?
O3 K1 O8 113.35(6) . . ?
O9 K1 O8 59.51(5) . . ?
O4 K1 O7 165.78(6) . . ?
O6 K1 O7 60.03(6) . . ?
O3 K1 O7 112.83(6) . . ?
O9 K1 O7 116.25(6) . . ?
O8 K1 O7 60.05(6) . . ?
O4 K1 O5 61.01(5) . . ?
O6 K1 O5 59.92(5) . . ?
O3 K1 O5 75.85(5) . . ?
O9 K1 O5 119.28(5) . . ?
O8 K1 O5 170.79(5) . . ?
O7 K1 O5 116.98(6) . . ?
O4 K1 C34 91.58(6) . . ?
O6 K1 C34 83.74(7) . . ?
O3 K1 C34 157.66(7) . . ?
O9 K1 C34 86.03(7) . . ?
O8 K1 C34 88.71(6) . . ?
O7 K1 C34 74.28(7) . . ?
O5 K1 C34 82.08(6) . . ?
C5 B1 C1 116.78(19) . . ?
C5 B1 C10 119.58(19) . . ?
C1 B1 C10 123.34(19) . . ?
C5 B1 Mo1 69.55(12) . . ?
C1 B1 Mo1 67.96(11) . . ?
C10 B1 Mo1 138.98(15) . . ?
C20 Mo1 C21 83.50(10) . . ?
C20 Mo1 C19 90.95(9) . . ?
C21 Mo1 C19 89.13(9) . . ?
C20 Mo1 C3 101.07(9) . . ?
C21 Mo1 C3 108.63(9) . . ?
C19 Mo1 C3 159.42(8) . . ?
C20 Mo1 C4 89.03(9) . . ?
C21 Mo1 C4 140.30(8) . . ?
C19 Mo1 C4 130.06(9) . . ?
C3 Mo1 C4 35.09(8) . . ?
C20 Mo1 C2 132.53(9) . . ?
C21 Mo1 C2 94.76(9) . . ?
C19 Mo1 C2 136.51(9) . . ?
C3 Mo1 C2 34.88(8) . . ?
C4 Mo1 C2 62.75(8) . . ?
C20 Mo1 C1 163.96(8) . . ?
C21 Mo1 C1 104.97(9) . . ?
C19 Mo1 C1 102.61(8) . . ?
C3 Mo1 C1 63.50(8) . . ?
C4 Mo1 C1 75.73(8) . . ?
C2 Mo1 C1 34.77(7) . . ?
C20 Mo1 C5 104.57(9) . . ?
C21 Mo1 C5 168.43(8) . . ?
C19 Mo1 C5 98.87(8) . . ?
C3 Mo1 C5 62.11(7) . . ?
C4 Mo1 C5 34.07(7) . . ?
C2 Mo1 C5 73.68(7) . . ?
C1 Mo1 C5 65.24(7) . . ?
C20 Mo1 B1 138.59(9) . . ?
C21 Mo1 B1 137.65(9) . . ?
C19 Mo1 B1 86.25(8) . . ?
C3 Mo1 B1 73.67(8) . . ?
C4 Mo1 B1 62.75(8) . . ?
C2 Mo1 B1 62.36(8) . . ?
C1 Mo1 B1 36.40(7) . . ?
C5 Mo1 B1 35.92(8) . . ?
C21 O3 K1 128.86(16) . . ?
C22 O4 C33 112.52(18) . . ?
C22 O4 K1 117.67(14) . . ?
C33 O4 K1 120.14(13) . . ?
C24 O5 C23 113.0(2) . . ?
C24 O5 K1 109.30(15) . . ?
C23 O5 K1 108.73(13) . . ?
C25 O6 C26 113.1(2) . . ?
C25 O6 K1 117.85(16) . . ?
C26 O6 K1 117.21(18) . . ?
C27 O7 C28 111.0(2) . . ?
C27 O7 K1 112.70(19) . . ?
C28 O7 K1 112.43(15) . . ?
C30 O8 C29 112.1(2) . . ?
C30 O8 K1 116.21(14) . . ?
C29 O8 K1 115.67(16) . . ?
C31 O9 C32 111.91(19) . . ?
C31 O9 K1 114.14(14) . . ?
C32 O9 K1 112.96(13) . . ?
C16 Si1 C17 107.59(14) . . ?
C16 Si1 C1 112.67(11) . . ?
C17 Si1 C1 110.27(12) . . ?
C16 Si1 C18 103.60(14) . . ?
C17 Si1 C18 107.98(13) . . ?
C1 Si1 C18 114.30(12) . . ?
C2 C1 B1 117.5(2) . . ?
C2 C1 Si1 120.87(17) . . ?
B1 C1 Si1 121.62(16) . . ?
C2 C1 Mo1 72.18(12) . . ?
B1 C1 Mo1 75.64(12) . . ?
Si1 C1 Mo1 121.53(10) . . ?
C3 C2 C1 122.9(2) . . ?
C3 C2 C6 116.6(2) . . ?
C1 C2 C6 120.3(2) . . ?
C3 C2 Mo1 71.85(13) . . ?
C1 C2 Mo1 73.05(12) . . ?
C6 C2 Mo1 132.77(17) . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 C7 119.2(2) . . ?
C4 C3 C7 120.0(2) . . ?
C2 C3 Mo1 73.28(12) . . ?
C4 C3 Mo1 72.84(12) . . ?
C7 C3 Mo1 129.82(16) . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 C8 118.7(2) . . ?
C3 C4 C8 119.9(2) . . ?
C5 C4 Mo1 75.23(12) . . ?
C3 C4 Mo1 72.06(12) . . ?
C8 C4 Mo1 127.43(16) . . ?
C4 C5 C9 118.2(2) . . ?
C4 C5 B1 120.1(2) . . ?
C9 C5 B1 121.66(19) . . ?
C4 C5 Mo1 70.70(12) . . ?
C9 C5 Mo1 129.00(15) . . ?
B1 C5 Mo1 74.53(12) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 116.7(2) . . ?
C15 C10 B1 117.37(19) . . ?
C11 C10 B1 125.9(2) . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C10 121.9(2) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 Mo1 177.49(19) . . ?
O2 C20 Mo1 177.7(2) . . ?
O3 C21 Mo1 176.2(2) . . ?
O4 C22 C23 108.00(19) . . ?
O4 C22 H22A 110.1 . . ?
C23 C22 H22A 110.1 . . ?
O4 C22 H22B 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O5 C23 C22 108.4(2) . . ?
O5 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
O5 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O5 C24 C25 108.2(2) . . ?
O5 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
O5 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
O6 C25 C24 108.6(2) . . ?
O6 C25 H25A 110.0 . . ?
C24 C25 H25A 110.0 . . ?
O6 C25 H25B 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O6 C26 C27 108.2(3) . . ?
O6 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
O6 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O7 C27 C26 108.6(3) . . ?
O7 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
O7 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
O7 C28 C29 109.1(2) . . ?
O7 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O7 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O8 C29 C28 109.1(2) . . ?
O8 C29 H29A 109.9 . . ?
C28 C29 H29A 109.9 . . ?
O8 C29 H29B 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O8 C30 C31 108.3(2) . . ?
O8 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
O8 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O9 C31 C30 108.4(2) . . ?
O9 C31 H31A 110.0 . . ?
C30 C31 H31A 110.0 . . ?
O9 C31 H31B 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
O9 C32 C33 108.70(19) . . ?
O9 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
O9 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O4 C33 C32 108.22(18) . . ?
O4 C33 H33A 110.1 . . ?
C32 C33 H33A 110.1 . . ?
O4 C33 H33B 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C39 119.9(3) . . ?
C35 C34 K1 113.59(19) . . ?
C39 C34 K1 86.95(17) . . ?
C35 C34 H34 120.0 . . ?
C39 C34 H34 120.0 . . ?
K1 C34 H34 69.7 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C40A 0.0 . . . . ?
C41A C40A C45A C44A 0.0 . . . . ?
C45B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C40B 0.0 . . . . ?
C41B C40B C45B C44B 0.0 . . . . ?
C5 B1 C1 C2 -9.5(3) . . . . ?
C10 B1 C1 C2 164.2(2) . . . . ?
Mo1 B1 C1 C2 -60.70(17) . . . . ?
C5 B1 C1 Si1 169.65(15) . . . . ?
C10 B1 C1 Si1 -16.6(3) . . . . ?
Mo1 B1 C1 Si1 118.44(15) . . . . ?
C5 B1 C1 Mo1 51.21(17) . . . . ?
C10 B1 C1 Mo1 -135.1(2) . . . . ?
C16 Si1 C1 C2 154.78(19) . . . . ?
C17 Si1 C1 C2 -85.0(2) . . . . ?
C18 Si1 C1 C2 36.9(2) . . . . ?
C16 Si1 C1 B1 -24.3(2) . . . . ?
C17 Si1 C1 B1 95.9(2) . . . . ?
C18 Si1 C1 B1 -142.24(19) . . . . ?
C16 Si1 C1 Mo1 67.74(16) . . . . ?
C17 Si1 C1 Mo1 -172.04(13) . . . . ?
C18 Si1 C1 Mo1 -50.18(17) . . . . ?
B1 C1 C2 C3 8.4(3) . . . . ?
Si1 C1 C2 C3 -170.75(17) . . . . ?
Mo1 C1 C2 C3 -54.2(2) . . . . ?
B1 C1 C2 C6 -167.4(2) . . . . ?
Si1 C1 C2 C6 13.5(3) . . . . ?
Mo1 C1 C2 C6 130.1(2) . . . . ?
B1 C1 C2 Mo1 62.54(17) . . . . ?
Si1 C1 C2 Mo1 -116.60(15) . . . . ?
C1 C2 C3 C4 -2.9(3) . . . . ?
C6 C2 C3 C4 173.0(2) . . . . ?
Mo1 C2 C3 C4 -57.62(19) . . . . ?
C1 C2 C3 C7 -178.6(2) . . . . ?
C6 C2 C3 C7 -2.7(3) . . . . ?
Mo1 C2 C3 C7 126.7(2) . . . . ?
C1 C2 C3 Mo1 54.7(2) . . . . ?
C6 C2 C3 Mo1 -129.4(2) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C7 C3 C4 C5 174.2(2) . . . . ?
Mo1 C3 C4 C5 -59.22(19) . . . . ?
C2 C3 C4 C8 -178.8(2) . . . . ?
C7 C3 C4 C8 -3.1(3) . . . . ?
Mo1 C3 C4 C8 123.4(2) . . . . ?
C2 C3 C4 Mo1 57.83(19) . . . . ?
C7 C3 C4 Mo1 -126.6(2) . . . . ?
C3 C4 C5 C9 -177.6(2) . . . . ?
C8 C4 C5 C9 -0.2(3) . . . . ?
Mo1 C4 C5 C9 124.67(19) . . . . ?
C3 C4 C5 B1 -0.3(3) . . . . ?
C8 C4 C5 B1 177.1(2) . . . . ?
Mo1 C4 C5 B1 -58.02(18) . . . . ?
C3 C4 C5 Mo1 57.70(19) . . . . ?
C8 C4 C5 Mo1 -124.9(2) . . . . ?
C1 B1 C5 C4 5.7(3) . . . . ?
C10 B1 C5 C4 -168.3(2) . . . . ?
Mo1 B1 C5 C4 56.17(18) . . . . ?
C1 B1 C5 C9 -177.1(2) . . . . ?
C10 B1 C5 C9 9.0(3) . . . . ?
Mo1 B1 C5 C9 -126.6(2) . . . . ?
C1 B1 C5 Mo1 -50.45(17) . . . . ?
C10 B1 C5 Mo1 135.58(19) . . . . ?
C5 B1 C10 C15 104.3(2) . . . . ?
C1 B1 C10 C15 -69.2(3) . . . . ?
Mo1 B1 C10 C15 -163.35(19) . . . . ?
C5 B1 C10 C11 -72.8(3) . . . . ?
C1 B1 C10 C11 113.6(3) . . . . ?
Mo1 B1 C10 C11 19.5(4) . . . . ?
C15 C10 C11 C12 1.3(3) . . . . ?
B1 C10 C11 C12 178.5(2) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C10 -0.2(4) . . . . ?
C11 C10 C15 C14 -0.8(3) . . . . ?
B1 C10 C15 C14 -178.2(2) . . . . ?
C33 O4 C22 C23 170.47(19) . . . . ?
K1 O4 C22 C23 -43.3(2) . . . . ?
C24 O5 C23 C22 -178.35(19) . . . . ?
K1 O5 C23 C22 -56.8(2) . . . . ?
O4 C22 C23 O5 68.1(2) . . . . ?
C23 O5 C24 C25 -178.5(2) . . . . ?
K1 O5 C24 C25 60.3(2) . . . . ?
C26 O6 C25 C24 -180.0(3) . . . . ?
K1 O6 C25 C24 38.1(3) . . . . ?
O5 C24 C25 O6 -66.7(3) . . . . ?
C25 O6 C26 C27 172.9(3) . . . . ?
K1 O6 C26 C27 -44.9(4) . . . . ?
C28 O7 C27 C26 179.8(3) . . . . ?
K1 O7 C27 C26 -53.1(4) . . . . ?
O6 C26 C27 O7 65.3(4) . . . . ?
C27 O7 C28 C29 -178.0(3) . . . . ?
K1 O7 C28 C29 54.8(3) . . . . ?
C30 O8 C29 C28 179.9(2) . . . . ?
K1 O8 C29 C28 43.5(3) . . . . ?
O7 C28 C29 O8 -66.2(3) . . . . ?
C29 O8 C30 C31 179.9(2) . . . . ?
K1 O8 C30 C31 -44.0(2) . . . . ?
C32 O9 C31 C30 175.5(2) . . . . ?
K1 O9 C31 C30 -54.6(2) . . . . ?
O8 C30 C31 O9 65.2(3) . . . . ?
C31 O9 C32 C33 -176.63(19) . . . . ?
K1 O9 C32 C33 52.9(2) . . . . ?
C22 O4 C33 C32 -174.5(2) . . . . ?
K1 O4 C33 C32 40.2(2) . . . . ?
O9 C32 C33 O4 -60.8(2) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?
K1 C34 C35 C36 -100.9(3) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C34 0.1(4) . . . . ?
C35 C34 C39 C38 0.4(4) . . . . ?
K1 C34 C39 C38 115.9(3) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CDM407_1
_database_code_depnum_ccdc_archive 'CCDC 2203742'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Bartholome'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'borataphenanthrene Mo(CO)3 complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H46 B K Mo O9 Si, C H2 Cl2'
_chemical_formula_sum            'C46 H48 B Cl2 K Mo O9 Si'
_chemical_formula_weight         989.68

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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.3574(3)
_cell_length_b                   32.3930(7)
_cell_length_c                   9.8045(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.3096(8)
_cell_angle_gamma                90
_cell_volume                     4455.04(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42894
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                10780
_reflns_number_total             10932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 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)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 5259 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.021(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10932
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1.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)
1.b 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)
1.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.50202(5) 0.91164(2) 0.34943(7) 0.03244(13) Uani 1 1 d . . . . .
B1 B 0.07852(19) 0.82673(8) 0.0738(3) 0.0195(5) Uani 1 1 d . . . . .
Cl1 Cl 1.05194(6) 0.98341(2) 0.35601(8) 0.04021(16) Uani 1 1 d . . . . .
Cl2 Cl 0.86244(6) 0.98530(3) 0.41781(10) 0.0509(2) Uani 1 1 d . . . . .
Mo1 Mo 0.19413(2) 0.86793(2) -0.03767(2) 0.01652(5) Uani 1 1 d . . . . .
O1 O 0.40590(14) 0.89231(7) 0.0684(3) 0.0425(5) Uani 1 1 d . . . . .
O2 O 0.18610(16) 0.93100(6) -0.2786(2) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.14710(15) 0.94533(6) 0.1197(2) 0.0313(4) Uani 1 1 d . . . . .
O4 O 0.40737(15) 0.86839(5) 0.5201(2) 0.0231(4) Uani 1 1 d . . . . .
O5 O 0.54270(13) 0.83179(5) 0.43452(18) 0.0245(3) Uani 1 1 d . . . . .
O6 O 0.63700(14) 0.86984(5) 0.2446(2) 0.0258(4) Uani 1 1 d . . . . .
O7 O 0.59763(14) 0.95392(6) 0.1766(2) 0.0298(4) Uani 1 1 d . . . . .
O8 O 0.47468(13) 0.99305(5) 0.2918(2) 0.0282(4) Uani 1 1 d . . . . .
O9 O 0.36112(13) 0.95037(5) 0.4490(2) 0.0261(4) Uani 1 1 d . . . . .
Si1 Si -0.07005(5) 0.86487(2) -0.14969(7) 0.02048(13) Uani 1 1 d . . . . .
C1 C 0.04033(16) 0.83313(7) -0.0814(2) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.09298(17) 0.81518(7) -0.1772(2) 0.0187(4) Uani 1 1 d . . . . .
C6 C 0.05385(19) 0.81347(8) -0.3256(3) 0.0241(5) Uani 1 1 d . . . . .
H3 H -0.007478 0.825020 -0.360017 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1005(2) 0.79613(8) -0.4185(3) 0.0275(5) Uani 1 1 d . . . . .
H4 H 0.070538 0.794771 -0.514639 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1934(2) 0.78016(8) -0.3721(3) 0.0269(5) Uani 1 1 d . . . . .
H5 H 0.226652 0.768672 -0.437141 0.032 Uiso 1 1 calc R U . . .
C9 C 0.23517(18) 0.78132(7) -0.2337(3) 0.0230(5) Uani 1 1 d . . . . .
H6 H 0.298291 0.771110 -0.204208 0.028 Uiso 1 1 calc R U . . .
C3 C 0.18718(16) 0.79740(7) -0.1309(2) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.23137(17) 0.79453(7) 0.0183(3) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.32353(17) 0.77596(7) 0.0656(3) 0.0246(5) Uani 1 1 d . . . . .
H9 H 0.357202 0.765569 -0.000597 0.029 Uiso 1 1 calc R U . . .
C11 C 0.36324(18) 0.77310(8) 0.2052(3) 0.0274(5) Uani 1 1 d . . . . .
H10 H 0.423880 0.760427 0.234571 0.033 Uiso 1 1 calc R U . . .
C12 C 0.31570(19) 0.78861(8) 0.3059(3) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.344720 0.787048 0.402357 0.033 Uiso 1 1 calc R U . . .
C13 C 0.22752(18) 0.80594(7) 0.2639(3) 0.0228(4) Uani 1 1 d . . . . .
H12 H 0.196107 0.816423 0.332613 0.027 Uiso 1 1 calc R U . . .
C5 C 0.18063(16) 0.80888(7) 0.1194(2) 0.0192(4) Uani 1 1 d . . . . .
C14 C 0.01671(17) 0.83552(7) 0.1863(2) 0.0209(4) Uani 1 1 d . . . . .
C15 C 0.0313(2) 0.86843(7) 0.2801(3) 0.0258(5) Uani 1 1 d . . . . .
H15 H 0.085525 0.885589 0.284606 0.031 Uiso 1 1 calc R U . . .
C16 C -0.0311(2) 0.87691(10) 0.3672(3) 0.0308(6) Uani 1 1 d . . . . .
H16 H -0.020140 0.900051 0.428074 0.037 Uiso 1 1 calc R U . . .
C17 C -0.1094(2) 0.85159(9) 0.3653(3) 0.0323(6) Uani 1 1 d . . . . .
H17 H -0.152799 0.857484 0.423460 0.039 Uiso 1 1 calc R U . . .
C18 C -0.1232(2) 0.81782(9) 0.2780(3) 0.0311(6) Uani 1 1 d . . . . .
H18 H -0.175292 0.799772 0.278510 0.037 Uiso 1 1 calc R U . . .
C19 C -0.06172(18) 0.80991(8) 0.1891(3) 0.0263(5) Uani 1 1 d . . . . .
H19 H -0.073033 0.786624 0.128977 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0481(2) 0.90459(8) -0.2788(3) 0.0297(5) Uani 1 1 d . . . . .
H20A H -0.108751 0.912005 -0.340955 0.044 Uiso 1 1 calc R U . . .
H20B H -0.004713 0.893257 -0.333966 0.044 Uiso 1 1 calc R U . . .
H20C H -0.019549 0.929227 -0.228743 0.044 Uiso 1 1 calc R U . . .
C21 C -0.1743(2) 0.83175(9) -0.2330(4) 0.0372(6) Uani 1 1 d . . . . .
H21A H -0.158017 0.816038 -0.310142 0.056 Uiso 1 1 calc R U . . .
H21B H -0.229603 0.849333 -0.268838 0.056 Uiso 1 1 calc R U . . .
H21C H -0.189459 0.812606 -0.163466 0.056 Uiso 1 1 calc R U . . .
C22 C -0.1118(2) 0.89639(8) -0.0147(3) 0.0298(5) Uani 1 1 d . . . . .
H22A H -0.161156 0.915715 -0.060621 0.045 Uiso 1 1 calc R U . . .
H22B H -0.057993 0.911868 0.040116 0.045 Uiso 1 1 calc R U . . .
H22C H -0.138216 0.878114 0.047196 0.045 Uiso 1 1 calc R U . . .
C23 C 0.32669(17) 0.88300(8) 0.0240(3) 0.0248(5) Uani 1 1 d . . . . .
C24 C 0.18821(18) 0.90687(7) -0.1897(3) 0.0224(5) Uani 1 1 d . . . . .
C25 C 0.16520(17) 0.91573(7) 0.0628(3) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.45822(17) 0.84057(7) 0.6123(2) 0.0205(4) Uani 1 1 d . . . . .
C27 C 0.44328(18) 0.83224(8) 0.7447(3) 0.0244(5) Uani 1 1 d . . . . .
H27 H 0.392891 0.845482 0.776664 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5024(2) 0.80438(8) 0.8307(3) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.492698 0.798953 0.921846 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5747(2) 0.78471(8) 0.7844(3) 0.0305(5) Uani 1 1 d . . . . .
H29 H 0.614517 0.765739 0.843862 0.037 Uiso 1 1 calc R U . . .
C30 C 0.58991(18) 0.79239(7) 0.6509(3) 0.0259(5) Uani 1 1 d . . . . .
H30 H 0.639349 0.778414 0.618880 0.031 Uiso 1 1 calc R U . . .
C31 C 0.53240(17) 0.82057(7) 0.5652(3) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.61356(18) 0.81059(8) 0.3774(3) 0.0256(5) Uani 1 1 d . . . . .
H32A H 0.600896 0.780529 0.373055 0.031 Uiso 1 1 calc R U . . .
H32B H 0.677815 0.815381 0.436074 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6077(2) 0.82761(8) 0.2332(3) 0.0270(5) Uani 1 1 d . . . . .
H33A H 0.649621 0.811569 0.184741 0.032 Uiso 1 1 calc R U . . .
H33B H 0.541481 0.825510 0.178293 0.032 Uiso 1 1 calc R U . . .
C34 C 0.64137(19) 0.88667(8) 0.1117(3) 0.0277(5) Uani 1 1 d . . . . .
H34A H 0.578105 0.884510 0.047728 0.033 Uiso 1 1 calc R U . . .
H34B H 0.687790 0.870917 0.070680 0.033 Uiso 1 1 calc R U . . .
C35 C 0.67130(19) 0.93138(8) 0.1284(3) 0.0295(5) Uani 1 1 d . . . . .
H35A H 0.732588 0.933889 0.196937 0.035 Uiso 1 1 calc R U . . .
H35B H 0.679752 0.942689 0.038040 0.035 Uiso 1 1 calc R U . . .
C36 C 0.60727(19) 0.99622(8) 0.1856(3) 0.0284(5) Uani 1 1 d . . . . .
C37 C 0.6751(2) 1.01838(10) 0.1353(4) 0.0377(6) Uani 1 1 d . . . . .
H37 H 0.718598 1.004440 0.090661 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6797(2) 1.06133(10) 0.1502(4) 0.0448(8) Uani 1 1 d . . . . .
H38 H 0.725982 1.076483 0.114834 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6178(2) 1.08166(9) 0.2155(4) 0.0412(7) Uani 1 1 d . . . . .
H39 H 0.622064 1.110791 0.226319 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5484(2) 1.05978(8) 0.2664(3) 0.0339(6) Uani 1 1 d . . . . .
H40 H 0.505885 1.073927 0.312224 0.041 Uiso 1 1 calc R U . . .
C41 C 0.54205(18) 1.01706(8) 0.2493(3) 0.0272(5) Uani 1 1 d . . . . .
C42 C 0.4058(2) 1.01367(8) 0.3555(3) 0.0327(6) Uani 1 1 d . . . . .
H42A H 0.380660 1.038420 0.300579 0.039 Uiso 1 1 calc R U . . .
H42B H 0.436073 1.022582 0.451315 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3263(2) 0.98403(9) 0.3599(4) 0.0360(6) Uani 1 1 d . . . . .
H43A H 0.274981 0.998316 0.394693 0.043 Uiso 1 1 calc R U . . .
H43B H 0.299240 0.973710 0.264629 0.043 Uiso 1 1 calc R U . . .
C44 C 0.28960(17) 0.91964(8) 0.4489(3) 0.0259(5) Uani 1 1 d . . . . .
H44A H 0.273133 0.905992 0.356510 0.031 Uiso 1 1 calc R U . . .
H44B H 0.231213 0.932532 0.468113 0.031 Uiso 1 1 calc R U . . .
C45 C 0.32848(18) 0.88851(8) 0.5601(3) 0.0247(5) Uani 1 1 d . . . . .
H45A H 0.349697 0.902420 0.651348 0.030 Uiso 1 1 calc R U . . .
H45B H 0.278710 0.868093 0.568480 0.030 Uiso 1 1 calc R U . . .
C46 C 0.9856(2) 0.99101(9) 0.4855(3) 0.0336(6) Uani 1 1 d . . . . .
H46A H 0.998248 1.019050 0.525273 0.040 Uiso 1 1 calc R U . . .
H46B H 1.006246 0.970814 0.561673 0.040 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 O8 2.7080(18) . ?
K1 O9 2.7316(19) . ?
K1 O6 2.7379(19) . ?
K1 O5 2.7422(18) . ?
K1 O4 2.753(2) . ?
K1 O7 2.7611(19) . ?
K1 O1 2.876(3) . ?
K1 C44 3.404(2) . ?
K1 C33 3.427(2) . ?
K1 C43 3.462(3) . ?
K1 C34 3.476(3) . ?
B1 C1 1.517(3) . ?
B1 C5 1.550(3) . ?
B1 C14 1.582(3) . ?
B1 Mo1 2.550(3) . ?
Cl1 C46 1.759(3) . ?
Cl2 C46 1.760(3) . ?
Mo1 C25 1.928(2) . ?
Mo1 C23 1.933(2) . ?
Mo1 C24 1.940(2) . ?
Mo1 C1 2.435(2) . ?
Mo1 C3 2.455(2) . ?
Mo1 C2 2.460(2) . ?
Mo1 C4 2.473(2) . ?
Mo1 C5 2.489(2) . ?
O1 C23 1.167(3) . ?
O2 C24 1.166(3) . ?
O3 C25 1.166(3) . ?
O4 C26 1.371(3) . ?
O4 C45 1.432(3) . ?
O5 C31 1.370(3) . ?
O5 C32 1.437(3) . ?
O6 C34 1.426(3) . ?
O6 C33 1.428(3) . ?
O7 C36 1.378(3) . ?
O7 C35 1.445(3) . ?
O8 C41 1.373(3) . ?
O8 C42 1.442(3) . ?
O9 C43 1.420(3) . ?
O9 C44 1.430(3) . ?
Si1 C22 1.869(3) . ?
Si1 C20 1.878(3) . ?
Si1 C21 1.880(3) . ?
Si1 C1 1.888(2) . ?
C1 C2 1.447(3) . ?
C2 C6 1.444(3) . ?
C2 C3 1.451(3) . ?
C6 C7 1.362(4) . ?
C7 C8 1.413(4) . ?
C8 C9 1.362(4) . ?
C9 C3 1.435(3) . ?
C3 C4 1.468(3) . ?
C4 C5 1.427(3) . ?
C4 C10 1.437(3) . ?
C10 C11 1.369(4) . ?
C11 C12 1.407(4) . ?
C12 C13 1.366(4) . ?
C13 C5 1.436(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.404(3) . ?
C15 C16 1.391(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.390(4) . ?
C26 C27 1.387(3) . ?
C26 C31 1.406(3) . ?
C27 C28 1.393(4) . ?
C28 C29 1.374(4) . ?
C29 C30 1.395(4) . ?
C30 C31 1.388(3) . ?
C32 C33 1.503(4) . ?
C34 C35 1.510(4) . ?
C36 C37 1.382(4) . ?
C36 C41 1.404(4) . ?
C37 C38 1.399(5) . ?
C38 C39 1.369(5) . ?
C39 C40 1.398(4) . ?
C40 C41 1.394(4) . ?
C42 C43 1.499(4) . ?
C44 C45 1.503(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
O8 K1 O9 62.74(6) . . ?
O8 K1 O6 119.07(6) . . ?
O9 K1 O6 177.20(6) . . ?
O8 K1 O5 173.75(6) . . ?
O9 K1 O5 116.77(5) . . ?
O6 K1 O5 61.69(5) . . ?
O8 K1 O4 123.65(6) . . ?
O9 K1 O4 61.14(5) . . ?
O6 K1 O4 117.20(5) . . ?
O5 K1 O4 55.65(5) . . ?
O8 K1 O7 57.17(6) . . ?
O9 K1 O7 119.65(6) . . ?
O6 K1 O7 62.00(6) . . ?
O5 K1 O7 123.57(6) . . ?
O4 K1 O7 179.14(6) . . ?
O8 K1 O1 89.62(7) . . ?
O9 K1 O1 101.65(6) . . ?
O6 K1 O1 76.47(6) . . ?
O5 K1 O1 96.53(6) . . ?
O4 K1 O1 105.87(7) . . ?
O7 K1 O1 73.72(6) . . ?
O8 K1 C44 83.50(6) . . ?
O9 K1 C44 23.88(6) . . ?
O6 K1 C44 153.43(6) . . ?
O5 K1 C44 97.49(6) . . ?
O4 K1 C44 43.63(6) . . ?
O7 K1 C44 136.98(6) . . ?
O1 K1 C44 90.85(7) . . ?
O8 K1 C33 139.35(6) . . ?
O9 K1 C33 153.85(6) . . ?
O6 K1 C33 23.56(6) . . ?
O5 K1 C33 43.23(6) . . ?
O4 K1 C33 96.24(6) . . ?
O7 K1 C33 82.91(6) . . ?
O1 K1 C33 70.40(7) . . ?
C44 K1 C33 130.01(7) . . ?
O8 K1 C43 43.33(6) . . ?
O9 K1 C43 22.84(6) . . ?
O6 K1 C43 157.64(7) . . ?
O5 K1 C43 137.66(6) . . ?
O4 K1 C43 82.49(6) . . ?
O7 K1 C43 98.23(6) . . ?
O1 K1 C43 88.39(8) . . ?
C44 K1 C43 40.25(6) . . ?
C33 K1 C43 157.65(8) . . ?
O8 K1 C34 99.50(6) . . ?
O9 K1 C34 157.32(6) . . ?
O6 K1 C34 22.82(6) . . ?
O5 K1 C34 82.46(6) . . ?
O4 K1 C34 135.93(6) . . ?
O7 K1 C34 43.21(6) . . ?
O1 K1 C34 62.21(6) . . ?
C44 K1 C34 152.73(7) . . ?
C33 K1 C34 39.94(6) . . ?
C43 K1 C34 134.82(7) . . ?
C1 B1 C5 117.3(2) . . ?
C1 B1 C14 122.5(2) . . ?
C5 B1 C14 120.1(2) . . ?
C1 B1 Mo1 68.17(12) . . ?
C5 B1 Mo1 69.96(12) . . ?
C14 B1 Mo1 135.85(16) . . ?
C25 Mo1 C23 86.70(10) . . ?
C25 Mo1 C24 83.78(10) . . ?
C23 Mo1 C24 87.43(11) . . ?
C25 Mo1 C1 100.12(9) . . ?
C23 Mo1 C1 165.40(9) . . ?
C24 Mo1 C1 106.04(9) . . ?
C25 Mo1 C3 160.36(9) . . ?
C23 Mo1 C3 108.10(9) . . ?
C24 Mo1 C3 109.11(9) . . ?
C1 Mo1 C3 62.62(7) . . ?
C25 Mo1 C2 132.54(9) . . ?
C23 Mo1 C2 140.76(9) . . ?
C24 Mo1 C2 95.76(9) . . ?
C1 Mo1 C2 34.39(7) . . ?
C3 Mo1 C2 34.34(7) . . ?
C25 Mo1 C4 135.95(9) . . ?
C23 Mo1 C4 91.23(9) . . ?
C24 Mo1 C4 140.13(9) . . ?
C1 Mo1 C4 74.86(8) . . ?
C3 Mo1 C4 34.66(8) . . ?
C2 Mo1 C4 61.94(8) . . ?
C25 Mo1 C5 104.31(9) . . ?
C23 Mo1 C5 101.65(9) . . ?
C24 Mo1 C5 168.05(9) . . ?
C1 Mo1 C5 64.26(8) . . ?
C3 Mo1 C5 60.84(8) . . ?
C2 Mo1 C5 72.28(7) . . ?
C4 Mo1 C5 33.43(8) . . ?
C25 Mo1 B1 88.31(9) . . ?
C23 Mo1 B1 133.29(10) . . ?
C24 Mo1 B1 138.01(10) . . ?
C1 Mo1 B1 35.34(8) . . ?
C3 Mo1 B1 72.17(8) . . ?
C2 Mo1 B1 60.90(8) . . ?
C4 Mo1 B1 62.05(8) . . ?
C5 Mo1 B1 35.81(8) . . ?
C23 O1 K1 130.1(2) . . ?
C26 O4 C45 117.4(2) . . ?
C26 O4 K1 118.21(15) . . ?
C45 O4 K1 117.16(13) . . ?
C31 O5 C32 117.68(18) . . ?
C31 O5 K1 118.46(13) . . ?
C32 O5 K1 117.05(13) . . ?
C34 O6 C33 111.4(2) . . ?
C34 O6 K1 109.06(14) . . ?
C33 O6 K1 106.42(14) . . ?
C36 O7 C35 116.9(2) . . ?
C36 O7 K1 120.65(16) . . ?
C35 O7 K1 116.39(14) . . ?
C41 O8 C42 117.5(2) . . ?
C41 O8 K1 122.33(15) . . ?
C42 O8 K1 116.28(14) . . ?
C43 O9 C44 112.0(2) . . ?
C43 O9 K1 108.86(16) . . ?
C44 O9 K1 105.45(14) . . ?
C22 Si1 C20 103.18(12) . . ?
C22 Si1 C21 105.88(14) . . ?
C20 Si1 C21 109.28(15) . . ?
C22 Si1 C1 114.72(11) . . ?
C20 Si1 C1 111.33(11) . . ?
C21 Si1 C1 111.93(11) . . ?
C2 C1 B1 118.0(2) . . ?
C2 C1 Si1 120.23(17) . . ?
B1 C1 Si1 121.79(16) . . ?
C2 C1 Mo1 73.78(12) . . ?
B1 C1 Mo1 76.49(13) . . ?
Si1 C1 Mo1 118.13(10) . . ?
C6 C2 C1 121.6(2) . . ?
C6 C2 C3 115.9(2) . . ?
C1 C2 C3 122.5(2) . . ?
C6 C2 Mo1 130.04(16) . . ?
C1 C2 Mo1 71.84(12) . . ?
C3 C2 Mo1 72.63(12) . . ?
C7 C6 C2 123.3(2) . . ?
C6 C7 C8 120.1(2) . . ?
C9 C8 C7 119.7(2) . . ?
C8 C9 C3 122.3(2) . . ?
C9 C3 C2 118.7(2) . . ?
C9 C3 C4 120.5(2) . . ?
C2 C3 C4 120.9(2) . . ?
C9 C3 Mo1 127.73(16) . . ?
C2 C3 Mo1 73.03(12) . . ?
C4 C3 Mo1 73.34(13) . . ?
C5 C4 C10 118.9(2) . . ?
C5 C4 C3 119.7(2) . . ?
C10 C4 C3 121.4(2) . . ?
C5 C4 Mo1 73.91(13) . . ?
C10 C4 Mo1 127.92(16) . . ?
C3 C4 Mo1 71.99(13) . . ?
C11 C10 C4 120.6(2) . . ?
C10 C11 C12 121.1(2) . . ?
C13 C12 C11 119.5(2) . . ?
C12 C13 C5 122.3(2) . . ?
C4 C5 C13 117.5(2) . . ?
C4 C5 B1 120.8(2) . . ?
C13 C5 B1 121.7(2) . . ?
C4 C5 Mo1 72.66(13) . . ?
C13 C5 Mo1 125.40(16) . . ?
B1 C5 Mo1 74.23(12) . . ?
C15 C14 C19 116.5(2) . . ?
C15 C14 B1 124.8(2) . . ?
C19 C14 B1 118.6(2) . . ?
C16 C15 C14 122.0(3) . . ?
C17 C16 C15 120.0(3) . . ?
C18 C17 C16 119.2(2) . . ?
C17 C18 C19 120.6(2) . . ?
C18 C19 C14 121.5(2) . . ?
O1 C23 Mo1 176.4(2) . . ?
O2 C24 Mo1 178.2(2) . . ?
O3 C25 Mo1 177.9(2) . . ?
O4 C26 C27 125.3(2) . . ?
O4 C26 C31 114.9(2) . . ?
C27 C26 C31 119.8(2) . . ?
C26 C27 C28 119.8(2) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 120.5(2) . . ?
C31 C30 C29 119.6(2) . . ?
O5 C31 C30 124.9(2) . . ?
O5 C31 C26 115.2(2) . . ?
C30 C31 C26 119.9(2) . . ?
O5 C32 C33 106.82(19) . . ?
O6 C33 C32 108.7(2) . . ?
O6 C33 K1 50.02(11) . . ?
C32 C33 K1 85.33(13) . . ?
O6 C34 C35 109.5(2) . . ?
O6 C34 K1 48.12(11) . . ?
C35 C34 K1 83.96(14) . . ?
O7 C35 C34 108.0(2) . . ?
O7 C36 C37 124.2(3) . . ?
O7 C36 C41 116.1(2) . . ?
C37 C36 C41 119.8(2) . . ?
C36 C37 C38 120.0(3) . . ?
C39 C38 C37 120.5(3) . . ?
C38 C39 C40 120.3(3) . . ?
C41 C40 C39 119.6(3) . . ?
O8 C41 C40 123.9(3) . . ?
O8 C41 C36 116.2(2) . . ?
C40 C41 C36 119.8(2) . . ?
O8 C42 C43 108.2(2) . . ?
O9 C43 C42 109.8(2) . . ?
O9 C43 K1 48.30(12) . . ?
C42 C43 K1 82.46(15) . . ?
O9 C44 C45 108.1(2) . . ?
O9 C44 K1 50.67(11) . . ?
C45 C44 K1 86.55(14) . . ?
O4 C45 C44 107.5(2) . . ?
Cl1 C46 Cl2 111.62(16) . . ?


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CDM428_1
_database_code_depnum_ccdc_archive 'CCDC 2203744'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Bartholome'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'TMB-boratabenzene Rh(CO)2 complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 B O2 Rh Si'
_chemical_formula_sum            'C20 H26 B O2 Rh Si'
_chemical_formula_weight         440.22

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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3967(5)
_cell_length_b                   7.7875(2)
_cell_length_c                   15.7760(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.7830(9)
_cell_angle_gamma                90
_cell_volume                     2056.70(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      32.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.898
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32633
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.683
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4882
_reflns_number_gt                4560
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0171P)²+0.9855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4882
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
B1 B 0.24448(9) 0.35036(19) 0.40416(10) 0.0196(3) Uani 1 1 d . . . . .
O1 O 0.50239(8) 0.71968(18) 0.39187(9) 0.0495(3) Uani 1 1 d . . . . .
O2 O 0.38075(9) 0.6581(2) 0.59124(9) 0.0536(4) Uani 1 1 d . . . . .
Rh1 Rh 0.35928(2) 0.52022(2) 0.40868(2) 0.01994(4) Uani 1 1 d . . . . .
Si1 Si 0.14702(2) 0.66674(5) 0.33772(3) 0.02215(8) Uani 1 1 d . . . . .
C1 C 0.22385(8) 0.49488(16) 0.33411(9) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.26621(9) 0.49996(17) 0.26943(9) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.33679(8) 0.39576(18) 0.27854(9) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.35612(8) 0.25282(18) 0.33906(9) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.31304(8) 0.22702(17) 0.40130(9) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.24092(10) 0.6127(2) 0.18803(10) 0.0314(3) Uani 1 1 d . . . . .
H6A H 0.1849 0.6465 0.1784 0.047 Uiso 1 1 calc R U . . .
H6B H 0.2469 0.5488 0.1367 0.047 Uiso 1 1 calc R U . . .
H6C H 0.2746 0.7156 0.1964 0.047 Uiso 1 1 calc R U . . .
C7 C 0.38746(10) 0.4251(2) 0.21536(11) 0.0345(4) Uani 1 1 d . . . . .
H7A H 0.3696 0.3482 0.1646 0.052 Uiso 1 1 calc R U . . .
H7B H 0.4436 0.4015 0.2455 0.052 Uiso 1 1 calc R U . . .
H7C H 0.3819 0.5446 0.1952 0.052 Uiso 1 1 calc R U . . .
C8 C 0.42210(10) 0.1301(2) 0.33300(12) 0.0369(4) Uani 1 1 d . . . . .
H8A H 0.4354 0.0551 0.3849 0.055 Uiso 1 1 calc R U . . .
H8B H 0.4695 0.1957 0.3306 0.055 Uiso 1 1 calc R U . . .
H8C H 0.4040 0.0601 0.2796 0.055 Uiso 1 1 calc R U . . .
C9 C 0.33536(9) 0.07787(18) 0.46474(10) 0.0272(3) Uani 1 1 d . . . . .
H9A H 0.3291 -0.0300 0.4316 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3004 0.0769 0.5041 0.041 Uiso 1 1 calc R U . . .
H9C H 0.3910 0.0901 0.4996 0.041 Uiso 1 1 calc R U . . .
C10 C 0.19313(9) 0.31622(17) 0.47152(9) 0.0229(3) Uani 1 1 d . . . . .
C11 C 0.22014(11) 0.3385(2) 0.56295(10) 0.0321(3) Uani 1 1 d . . . . .
H11 H 0.2732 0.3773 0.5884 0.038 Uiso 1 1 calc R U . . .
C12 C 0.17084(13) 0.3048(2) 0.61750(12) 0.0442(5) Uani 1 1 d . . . . .
H12 H 0.1902 0.3222 0.6793 0.053 Uiso 1 1 calc R U . . .
C13 C 0.09404(14) 0.2463(3) 0.58189(14) 0.0510(5) Uani 1 1 d . . . . .
H13 H 0.0604 0.2239 0.6191 0.061 Uiso 1 1 calc R U . . .
C14 C 0.06595(12) 0.2203(2) 0.49210(14) 0.0453(4) Uani 1 1 d . . . . .
H14 H 0.0132 0.1789 0.4674 0.054 Uiso 1 1 calc R U . . .
C15 C 0.11536(10) 0.2552(2) 0.43821(11) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.0955 0.2367 0.3766 0.036 Uiso 1 1 calc R U . . .
C16 C 0.14314(10) 0.7124(2) 0.45286(11) 0.0342(3) Uani 1 1 d . . . . .
H16A H 0.1124 0.8176 0.4535 0.051 Uiso 1 1 calc R U . . .
H16B H 0.1975 0.7273 0.4909 0.051 Uiso 1 1 calc R U . . .
H16C H 0.1174 0.6162 0.4745 0.051 Uiso 1 1 calc R U . . .
C17 C 0.16958(11) 0.8797(2) 0.29373(12) 0.0362(4) Uani 1 1 d . . . . .
H17A H 0.1491 0.9724 0.3235 0.054 Uiso 1 1 calc R U . . .
H17B H 0.1439 0.8853 0.2303 0.054 Uiso 1 1 calc R U . . .
H17C H 0.2275 0.8924 0.3044 0.054 Uiso 1 1 calc R U . . .
C18 C 0.04640(9) 0.5947(2) 0.26992(12) 0.0348(4) Uani 1 1 d . . . . .
H18A H 0.0290 0.4954 0.2981 0.052 Uiso 1 1 calc R U . . .
H18B H 0.0496 0.5626 0.2109 0.052 Uiso 1 1 calc R U . . .
H18C H 0.0079 0.6885 0.2653 0.052 Uiso 1 1 calc R U . . .
C19 C 0.44888(9) 0.6436(2) 0.39925(10) 0.0299(3) Uani 1 1 d . . . . .
C20 C 0.37043(9) 0.6044(2) 0.52158(11) 0.0328(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C5 1.542(2) . ?
B1 C1 1.549(2) . ?
B1 C10 1.586(2) . ?
B1 Rh1 2.3803(15) . ?
O1 C19 1.1358(19) . ?
O2 C20 1.144(2) . ?
Rh1 C20 1.8579(16) . ?
Rh1 C19 1.8711(16) . ?
Rh1 C3 2.2070(14) . ?
Rh1 C1 2.3379(13) . ?
Rh1 C4 2.3480(13) . ?
Rh1 C2 2.3533(14) . ?
Rh1 C5 2.4132(13) . ?
Si1 C16 1.8700(16) . ?
Si1 C18 1.8721(16) . ?
Si1 C17 1.8799(16) . ?
Si1 C1 1.9033(14) . ?
C1 C2 1.412(2) . ?
C2 C3 1.446(2) . ?
C2 C6 1.5186(19) . ?
C3 C4 1.445(2) . ?
C3 C7 1.517(2) . ?
C4 C5 1.402(2) . ?
C4 C8 1.517(2) . ?
C5 C9 1.5133(19) . ?
C10 C15 1.395(2) . ?
C10 C11 1.401(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.378(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.390(2) . ?

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
C5 B1 C1 117.56(12) . . ?
C5 B1 C10 119.77(12) . . ?
C1 B1 C10 122.43(12) . . ?
C5 B1 Rh1 72.40(8) . . ?
C1 B1 Rh1 69.35(7) . . ?
C10 B1 Rh1 133.96(10) . . ?
C20 Rh1 C19 91.32(7) . . ?
C20 Rh1 C3 173.05(6) . . ?
C19 Rh1 C3 95.30(6) . . ?
C20 Rh1 C1 109.89(6) . . ?
C19 Rh1 C1 138.64(6) . . ?
C3 Rh1 C1 66.14(5) . . ?
C20 Rh1 C4 138.12(6) . . ?
C19 Rh1 C4 109.41(6) . . ?
C3 Rh1 C4 36.84(5) . . ?
C1 Rh1 C4 78.32(5) . . ?
C20 Rh1 C2 141.67(6) . . ?
C19 Rh1 C2 109.68(6) . . ?
C3 Rh1 C2 36.80(5) . . ?
C1 Rh1 C2 35.04(5) . . ?
C4 Rh1 C2 65.24(5) . . ?
C20 Rh1 B1 95.32(6) . . ?
C19 Rh1 B1 173.35(6) . . ?
C3 Rh1 B1 78.06(5) . . ?
C1 Rh1 B1 38.33(5) . . ?
C4 Rh1 B1 65.19(5) . . ?
C2 Rh1 B1 64.92(5) . . ?
C20 Rh1 C5 109.07(6) . . ?
C19 Rh1 C5 139.12(6) . . ?
C3 Rh1 C5 64.35(5) . . ?
C1 Rh1 C5 67.59(5) . . ?
C4 Rh1 C5 34.23(5) . . ?
C2 Rh1 C5 75.87(5) . . ?
B1 Rh1 C5 37.51(5) . . ?
C16 Si1 C18 109.68(8) . . ?
C16 Si1 C17 104.90(8) . . ?
C18 Si1 C17 108.06(8) . . ?
C16 Si1 C1 111.96(7) . . ?
C18 Si1 C1 109.11(7) . . ?
C17 Si1 C1 112.98(7) . . ?
C2 C1 B1 118.07(12) . . ?
C2 C1 Si1 120.70(10) . . ?
B1 C1 Si1 121.18(10) . . ?
C2 C1 Rh1 73.07(8) . . ?
B1 C1 Rh1 72.32(7) . . ?
Si1 C1 Rh1 123.05(6) . . ?
C1 C2 C3 120.55(12) . . ?
C1 C2 C6 122.62(13) . . ?
C3 C2 C6 116.83(13) . . ?
C1 C2 Rh1 71.89(8) . . ?
C3 C2 Rh1 66.09(7) . . ?
C6 C2 Rh1 135.91(10) . . ?
C4 C3 C2 122.45(12) . . ?
C4 C3 C7 118.54(13) . . ?
C2 C3 C7 118.66(13) . . ?
C4 C3 Rh1 76.89(8) . . ?
C2 C3 Rh1 77.11(8) . . ?
C7 C3 Rh1 123.87(11) . . ?
C5 C4 C3 120.01(12) . . ?
C5 C4 C8 120.77(13) . . ?
C3 C4 C8 119.20(13) . . ?
C5 C4 Rh1 75.43(8) . . ?
C3 C4 Rh1 66.27(7) . . ?
C8 C4 Rh1 131.81(11) . . ?
C4 C5 C9 118.89(12) . . ?
C4 C5 B1 119.76(12) . . ?
C9 C5 B1 121.35(12) . . ?
C4 C5 Rh1 70.34(8) . . ?
C9 C5 Rh1 132.23(9) . . ?
B1 C5 Rh1 70.09(7) . . ?
C15 C10 C11 116.70(14) . . ?
C15 C10 B1 118.05(13) . . ?
C11 C10 B1 125.24(13) . . ?
C12 C11 C10 121.44(17) . . ?
C13 C12 C11 120.07(17) . . ?
C12 C13 C14 119.97(16) . . ?
C13 C14 C15 119.55(18) . . ?
C14 C15 C10 122.26(16) . . ?
O1 C19 Rh1 178.59(15) . . ?
O2 C20 Rh1 176.92(15) . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CDM405_1
_database_code_depnum_ccdc_archive 'CCDC 2203743'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Bartholome'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'borataphenanthrene W(CO)3 complex'
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.3661(4)
_cell_length_b                   32.3267(8)
_cell_length_c                   9.8108(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.3290(10)
_cell_angle_gamma                90
_cell_volume                     4451.14(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.552
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.122
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 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)'
_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_coef       .
_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_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.186
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin. 
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_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 2.716(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) . ?

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) . . ?


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CDM429_1
_database_code_depnum_ccdc_archive 'CCDC 2203741'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Bartholome'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT939_CDM429_1            
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     563.87 Check
RESPONSE: The large Q peak next to tungsten would require disorder modelling 
;
# Added during the CSD deposition process: Friday 26 August 2022 06:39 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'TMB-boratabenzene W(CO)3 complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H100 B2 K2 O18 Si2 W2'
_chemical_formula_sum            'C66 H100 B2 K2 O18 Si2 W2'
_chemical_formula_weight         1705.14

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, 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                   33.1180(10)
_cell_length_b                   11.7793(3)
_cell_length_c                   20.0868(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.1630(10)
_cell_angle_gamma                90
_cell_volume                     7445.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9560
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      31.99

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.295
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93320
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         28.281
_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             9237
_reflns_number_gt                8234
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0437P)²+13.7187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9237
_refine_ls_number_parameters     413
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.413
_refine_ls_shift/su_max          0.004
_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
O6A O 0.4571(3) 1.0191(8) 0.5467(4) 0.0406(9) Uani 0.483(5) 1 d D U P A 1
C26A C 0.4668(3) 1.0051(7) 0.6209(4) 0.0440(10) Uani 0.483(5) 1 d D U P A 1
H26A H 0.4449 0.9566 0.6309 0.053 Uiso 0.483(5) 1 calc R U P A 1
H26B H 0.4664 1.0800 0.6432 0.053 Uiso 0.483(5) 1 calc R U P A 1
C27A C 0.5081(3) 0.9533(7) 0.6499(4) 0.0440(10) Uani 0.483(5) 1 d D U P A 1
H27A H 0.5296 0.9996 0.6372 0.053 Uiso 0.483(5) 1 calc R U P A 1
H27B H 0.5158 0.9519 0.7016 0.053 Uiso 0.483(5) 1 calc R U P A 1
O7A O 0.5087(2) 0.8414(5) 0.6248(4) 0.0406(9) Uani 0.483(5) 1 d D U P A 1
C28A C 0.5434(3) 0.7782(7) 0.6637(4) 0.0440(10) Uani 0.483(5) 1 d D U P A 1
H28A H 0.5414 0.7645 0.7112 0.053 Uiso 0.483(5) 1 calc R U P A 1
H28B H 0.5699 0.8208 0.6685 0.053 Uiso 0.483(5) 1 calc R U P A 1
C29A C 0.5444(4) 0.6708(7) 0.6292(4) 0.0440(10) Uani 0.483(5) 1 d D U P A 1
H29A H 0.5685 0.6247 0.6580 0.053 Uiso 0.483(5) 1 calc R U P A 1
H29B H 0.5178 0.6284 0.6245 0.053 Uiso 0.483(5) 1 calc R U P A 1
O8A O 0.5488(2) 0.6894(4) 0.5609(3) 0.0406(9) Uani 0.483(5) 1 d D U P A 1
C30A C 0.5568(3) 0.5896(7) 0.5294(4) 0.0440(10) Uani 0.483(5) 1 d D U P A 1
H30A H 0.5373 0.5287 0.5345 0.053 Uiso 0.483(5) 1 calc R U P A 1
H30B H 0.5863 0.5642 0.5522 0.053 Uiso 0.483(5) 1 calc R U P A 1
C31A C 0.5499(3) 0.6131(7) 0.4535(4) 0.0440(10) Uani 0.483(5) 1 d D U P A 1
H31A H 0.5439 0.5373 0.4314 0.053 Uiso 0.483(5) 1 calc R U P A 1
H31B H 0.5785 0.6336 0.4519 0.053 Uiso 0.483(5) 1 calc R U P A 1
O9A O 0.5207(2) 0.6912(4) 0.4001(3) 0.0406(9) Uani 0.483(5) 1 d D U P A 1
O6B O 0.4641(2) 1.0157(7) 0.5581(4) 0.0391(9) Uani 0.517(5) 1 d D U P A 2
C26B C 0.4878(3) 1.0020(6) 0.6319(4) 0.0403(9) Uani 0.517(5) 1 d D U P A 2
H26C H 0.4728 1.0426 0.6604 0.048 Uiso 0.517(5) 1 calc R U P A 2
H26D H 0.5162 1.0368 0.6413 0.048 Uiso 0.517(5) 1 calc R U P A 2
C27B C 0.4928(2) 0.8826(6) 0.6531(3) 0.0403(9) Uani 0.517(5) 1 d D U P A 2
H27C H 0.5049 0.8773 0.7047 0.048 Uiso 0.517(5) 1 calc R U P A 2
H27D H 0.4646 0.8449 0.6389 0.048 Uiso 0.517(5) 1 calc R U P A 2
O7B O 0.5198(2) 0.8273(5) 0.6212(3) 0.0391(9) Uani 0.517(5) 1 d D U P A 2
C28B C 0.5292(3) 0.7146(6) 0.6491(4) 0.0403(9) Uani 0.517(5) 1 d D U P A 2
H28C H 0.5026 0.6715 0.6420 0.048 Uiso 0.517(5) 1 calc R U P A 2
H28D H 0.5445 0.7182 0.7000 0.048 Uiso 0.517(5) 1 calc R U P A 2
C29B C 0.5557(3) 0.6581(7) 0.6129(4) 0.0403(9) Uani 0.517(5) 1 d D U P A 2
H29C H 0.5820 0.7024 0.6194 0.048 Uiso 0.517(5) 1 calc R U P A 2
H29D H 0.5638 0.5818 0.6333 0.048 Uiso 0.517(5) 1 calc R U P A 2
O8B O 0.53385(18) 0.6476(5) 0.5410(3) 0.0391(9) Uani 0.517(5) 1 d D U P A 2
C30B C 0.5578(3) 0.5948(7) 0.5025(4) 0.0403(9) Uani 0.517(5) 1 d D U P A 2
H30C H 0.5676 0.5196 0.5232 0.048 Uiso 0.517(5) 1 calc R U P A 2
H30D H 0.5832 0.6415 0.5057 0.048 Uiso 0.517(5) 1 calc R U P A 2
C31B C 0.5330(3) 0.5806(6) 0.4291(4) 0.0403(9) Uani 0.517(5) 1 d D U P A 2
H31C H 0.5510 0.5958 0.3989 0.048 Uiso 0.517(5) 1 calc R U P A 2
H31D H 0.5223 0.5016 0.4206 0.048 Uiso 0.517(5) 1 calc R U P A 2
O9B O 0.50570(17) 0.6409(5) 0.4162(3) 0.0391(9) Uani 0.517(5) 1 d D U P A 2
B1 B 0.31186(11) 0.5419(3) 0.59007(18) 0.0234(6) Uani 1 1 d . . . . .
K1 K 0.48254(2) 0.82708(6) 0.48033(4) 0.02984(15) Uani 1 1 d . . . . .
O1 O 0.43383(9) 0.5303(3) 0.71906(14) 0.0504(7) Uani 1 1 d . . . . .
O2 O 0.40356(11) 0.9020(3) 0.7035(2) 0.0692(11) Uani 1 1 d . . . . .
O3 O 0.43047(9) 0.6955(2) 0.52526(15) 0.0407(6) Uani 1 1 d . . . . .
O4 O 0.43875(10) 0.7917(3) 0.33970(15) 0.0475(7) Uani 1 1 d . . . . .
O5 O 0.40629(9) 0.9356(2) 0.42213(16) 0.0462(7) Uani 1 1 d . . . . .
Si1 Si 0.30348(3) 0.60116(8) 0.73013(5) 0.02822(18) Uani 1 1 d . . . . .
W1 W 0.36845(2) 0.68739(2) 0.61359(2) 0.02201(5) Uani 1 1 d . . . . .
C1 C 0.30439(9) 0.6358(3) 0.63879(15) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.29950(9) 0.7497(2) 0.61336(16) 0.0229(6) Uani 1 1 d . . . . .
C3 C 0.30574(9) 0.7810(3) 0.54829(16) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.31446(10) 0.6976(3) 0.50320(16) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.31804(10) 0.5806(3) 0.52153(16) 0.0247(6) Uani 1 1 d . . . . .
C6 C 0.28642(11) 0.8451(3) 0.65406(18) 0.0305(7) Uani 1 1 d . . . . .
H6A H 0.2739 0.8123 0.6880 0.034(11) Uiso 1 1 calc R . . . .
H6B H 0.2655 0.8940 0.6214 0.036(10) Uiso 1 1 calc R . . . .
H6C H 0.3115 0.8901 0.6789 0.039(11) Uiso 1 1 calc R . . . .
C7 C 0.30136(12) 0.9052(3) 0.5257(2) 0.0351(7) Uani 1 1 d . . . . .
H7A H 0.2954 0.9514 0.5621 0.053 Uiso 1 1 calc R U . . .
H7B H 0.2780 0.9130 0.4818 0.053 Uiso 1 1 calc R U . . .
H7C H 0.3279 0.9309 0.5187 0.053 Uiso 1 1 calc R U . . .
C8 C 0.31852(12) 0.7377(3) 0.43336(17) 0.0371(8) Uani 1 1 d . . . . .
H8A H 0.3151 0.8203 0.4298 0.056 Uiso 1 1 calc R U . . .
H8B H 0.2964 0.7016 0.3949 0.056 Uiso 1 1 calc R U . . .
H8C H 0.3466 0.7169 0.4305 0.056 Uiso 1 1 calc R U . . .
C9 C 0.32635(12) 0.4962(3) 0.46982(18) 0.0346(7) Uani 1 1 d . . . . .
H9A H 0.3281 0.4193 0.4892 0.052 Uiso 1 1 calc R U . . .
H9B H 0.3532 0.5152 0.4615 0.052 Uiso 1 1 calc R U . . .
H9C H 0.3031 0.4999 0.4255 0.052 Uiso 1 1 calc R U . . .
C10 C 0.31016(13) 0.4093(3) 0.60547(18) 0.0343(7) Uani 1 1 d . . . . .
C11 C 0.27093(16) 0.3613(4) 0.6013(2) 0.0500(10) Uani 1 1 d . . . . .
H11 H 0.2465 0.4086 0.5908 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2667(2) 0.2463(4) 0.6120(3) 0.0760(18) Uani 1 1 d . . . . .
H12 H 0.2397 0.2153 0.6088 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3021(3) 0.1770(4) 0.6273(4) 0.090(3) Uani 1 1 d . . . . .
H13 H 0.2996 0.0984 0.6361 0.107 Uiso 1 1 calc R U . . .
C14 C 0.3409(2) 0.2217(4) 0.6299(3) 0.0756(19) Uani 1 1 d . . . . .
H14 H 0.3650 0.1735 0.6390 0.091 Uiso 1 1 calc R U . . .
C15 C 0.34510(18) 0.3376(3) 0.6193(2) 0.0496(11) Uani 1 1 d . . . . .
H15 H 0.3721 0.3678 0.6215 0.059 Uiso 1 1 calc R U . . .
C16 C 0.32878(14) 0.7126(4) 0.79772(19) 0.0432(9) Uani 1 1 d . . . . .
H16A H 0.3582 0.7252 0.7985 0.065 Uiso 1 1 calc R U . . .
H16B H 0.3285 0.6868 0.8440 0.065 Uiso 1 1 calc R U . . .
H16C H 0.3128 0.7837 0.7858 0.065 Uiso 1 1 calc R U . . .
C17 C 0.24741(12) 0.5791(3) 0.7300(2) 0.0410(8) Uani 1 1 d . . . . .
H17A H 0.2306 0.6470 0.7113 0.062 Uiso 1 1 calc R U . . .
H17B H 0.2472 0.5654 0.7780 0.062 Uiso 1 1 calc R U . . .
H17C H 0.2352 0.5135 0.7006 0.062 Uiso 1 1 calc R U . . .
C18 C 0.33419(15) 0.4692(3) 0.76658(19) 0.0443(9) Uani 1 1 d . . . . .
H18A H 0.3638 0.4783 0.7675 0.066 Uiso 1 1 calc R U . . .
H18B H 0.3215 0.4042 0.7370 0.066 Uiso 1 1 calc R U . . .
H18C H 0.3333 0.4562 0.8143 0.066 Uiso 1 1 calc R U . . .
C19 C 0.40887(11) 0.5891(3) 0.67971(17) 0.0334(7) Uani 1 1 d . . . . .
C20 C 0.39227(13) 0.8198(4) 0.6716(2) 0.0431(10) Uani 1 1 d . . . . .
C21 C 0.40857(11) 0.6961(3) 0.56117(18) 0.0294(7) Uani 1 1 d . . . . .
C22 C 0.39411(16) 0.8085(4) 0.3260(3) 0.0615(14) Uani 1 1 d . . . . .
H22A H 0.3829 0.7519 0.3521 0.074 Uiso 1 1 calc R U . . .
H22B H 0.3791 0.7985 0.2754 0.074 Uiso 1 1 calc R U . . .
C23 C 0.38669(15) 0.9255(5) 0.3482(3) 0.0659(14) Uani 1 1 d . . . . .
H23A H 0.3989 0.9820 0.3235 0.079 Uiso 1 1 calc R U . . .
H23B H 0.3558 0.9400 0.3361 0.079 Uiso 1 1 calc R U . . .
C24 C 0.40024(14) 1.0407(4) 0.4524(4) 0.0729(18) Uani 1 1 d . . . . .
H24A H 0.3697 1.0605 0.4370 0.087 Uiso 1 1 calc R U . . .
H24B H 0.4158 1.1016 0.4368 0.087 Uiso 1 1 calc R U . . .
C25 C 0.41597(16) 1.0316(5) 0.5296(4) 0.079(2) Uani 1 1 d D . . . .
H25A H 0.4088 1.1009 0.5514 0.095 Uiso 1 1 calc R U . A 1
H25B H 0.4030 0.9654 0.5455 0.095 Uiso 1 1 calc R U . A 1
C32 C 0.4947(2) 0.6682(6) 0.3365(3) 0.089(2) Uani 1 1 d D . . . .
H32A H 0.4998 0.5879 0.3268 0.107 Uiso 1 1 calc R U . A 1
H32B H 0.5043 0.7147 0.3033 0.107 Uiso 1 1 calc R U . A 1
C33 C 0.44776(18) 0.6828(4) 0.3168(2) 0.0583(13) Uani 1 1 d . . . . .
H33A H 0.4350 0.6764 0.2654 0.070 Uiso 1 1 calc R U . . .
H33B H 0.4354 0.6228 0.3391 0.070 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
O6A C25 1.307(9) . ?
O6A C26A 1.434(9) . ?
O6A K1 2.871(10) 5_676 ?
O6A K1 2.881(8) . ?
C26A C27A 1.445(10) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A O7A 1.414(9) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
O7A C28A 1.388(10) . ?
O7A K1 2.762(7) . ?
C28A C29A 1.447(11) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A O8A 1.441(9) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
O8A C30A 1.398(9) . ?
O8A K1 2.803(6) . ?
C30A C31A 1.496(9) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A O9A 1.513(9) . ?
C31A K1 3.516(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
O9A C32 1.326(8) . ?
O9A K1 2.833(5) . ?
O6B C26B 1.453(9) . ?
O6B C25 1.528(9) . ?
O6B K1 2.828(9) 5_676 ?
O6B K1 2.889(8) . ?
C26B C27B 1.464(9) . ?
C26B K1 3.388(8) 5_676 ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B O7B 1.413(8) . ?
C27B K1 3.442(6) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
O7B C28B 1.438(8) . ?
O7B K1 2.711(7) . ?
C28B C29B 1.461(10) . ?
C28B K1 3.517(8) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B O8B 1.404(9) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
O8B C30B 1.413(8) . ?
O8B K1 2.748(5) . ?
C30B C31B 1.456(9) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B O9B 1.114(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
O9B C32 1.559(8) . ?
O9B K1 2.771(5) . ?
B1 C5 1.523(4) . ?
B1 C1 1.547(4) . ?
B1 C10 1.597(4) . ?
B1 W1 2.474(3) . ?
K1 O3 2.676(3) . ?
K1 O5 2.746(3) . ?
K1 O4 2.775(3) . ?
K1 O6B 2.828(9) 5_676 ?
K1 O6A 2.871(10) 5_676 ?
O1 C19 1.175(4) . ?
O2 C20 1.157(5) . ?
O3 C21 1.172(4) . ?
O4 C33 1.425(6) . ?
O4 C22 1.431(6) . ?
O5 C24 1.421(6) . ?
O5 C23 1.429(6) . ?
Si1 C17 1.874(4) . ?
Si1 C18 1.877(4) . ?
Si1 C16 1.887(4) . ?
Si1 C1 1.889(3) . ?
W1 C21 1.938(3) . ?
W1 C19 1.947(3) . ?
W1 C20 1.959(4) . ?
W1 C3 2.356(3) . ?
W1 C4 2.378(3) . ?
W1 C2 2.397(3) . ?
W1 C1 2.408(3) . ?
W1 C5 2.422(3) . ?
C1 C2 1.427(4) . ?
C2 C3 1.434(4) . ?
C2 C6 1.529(4) . ?
C3 C4 1.425(5) . ?
C3 C7 1.525(4) . ?
C4 C5 1.423(4) . ?
C4 C8 1.525(4) . ?
C5 C9 1.523(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.389(6) . ?
C10 C11 1.395(6) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
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 . ?
C22 C23 1.492(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.477(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C32 C33 1.490(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 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
C25 O6A C26A 99.3(7) . . ?
C25 O6A K1 127.6(6) . 5_676 ?
C26A O6A K1 109.1(6) . 5_676 ?
C25 O6A K1 113.4(5) . . ?
C26A O6A K1 112.9(5) . . ?
K1 O6A K1 95.0(3) 5_676 . ?
O6A C26A C27A 110.0(7) . . ?
O6A C26A H26A 109.7 . . ?
C27A C26A H26A 109.7 . . ?
O6A C26A H26B 109.7 . . ?
C27A C26A H26B 109.7 . . ?
H26A C26A H26B 108.2 . . ?
O7A C27A C26A 111.5(7) . . ?
O7A C27A H27A 109.3 . . ?
C26A C27A H27A 109.3 . . ?
O7A C27A H27B 109.3 . . ?
C26A C27A H27B 109.3 . . ?
H27A C27A H27B 108.0 . . ?
C28A O7A C27A 113.6(7) . . ?
C28A O7A K1 119.5(4) . . ?
C27A O7A K1 113.4(5) . . ?
O7A C28A C29A 109.8(7) . . ?
O7A C28A H28A 109.7 . . ?
C29A C28A H28A 109.7 . . ?
O7A C28A H28B 109.7 . . ?
C29A C28A H28B 109.7 . . ?
H28A C28A H28B 108.2 . . ?
O8A C29A C28A 110.3(7) . . ?
O8A C29A H29A 109.6 . . ?
C28A C29A H29A 109.6 . . ?
O8A C29A H29B 109.6 . . ?
C28A C29A H29B 109.6 . . ?
H29A C29A H29B 108.1 . . ?
C30A O8A C29A 113.1(6) . . ?
C30A O8A K1 116.7(5) . . ?
C29A O8A K1 110.1(5) . . ?
O8A C30A C31A 108.4(7) . . ?
O8A C30A H30A 110.0 . . ?
C31A C30A H30A 110.0 . . ?
O8A C30A H30B 110.0 . . ?
C31A C30A H30B 110.0 . . ?
H30A C30A H30B 108.4 . . ?
C30A C31A O9A 134.2(7) . . ?
C30A C31A K1 83.1(5) . . ?
O9A C31A K1 51.5(3) . . ?
C30A C31A H31A 103.7 . . ?
O9A C31A H31A 103.7 . . ?
K1 C31A H31A 131.9 . . ?
C30A C31A H31B 103.7 . . ?
O9A C31A H31B 103.7 . . ?
K1 C31A H31B 119.4 . . ?
H31A C31A H31B 105.3 . . ?
C32 O9A C31A 129.6(6) . . ?
C32 O9A K1 113.2(4) . . ?
C31A O9A K1 103.9(4) . . ?
C26B O6B C25 124.4(7) . . ?
C26B O6B K1 99.6(5) . 5_676 ?
C25 O6B K1 119.0(5) . 5_676 ?
C26B O6B K1 109.2(5) . . ?
C25 O6B K1 105.2(4) . . ?
K1 O6B K1 95.8(2) 5_676 . ?
O6B C26B C27B 112.3(6) . . ?
O6B C26B K1 55.4(4) . 5_676 ?
C27B C26B K1 137.3(5) . 5_676 ?
O6B C26B H26C 109.1 . . ?
C27B C26B H26C 109.1 . . ?
K1 C26B H26C 113.5 5_676 . ?
O6B C26B H26D 109.1 . . ?
C27B C26B H26D 109.1 . . ?
K1 C26B H26D 54.9 5_676 . ?
H26C C26B H26D 107.9 . . ?
O7B C27B C26B 109.9(6) . . ?
O7B C27B K1 48.1(4) . . ?
C26B C27B K1 85.6(4) . . ?
O7B C27B H27C 109.7 . . ?
C26B C27B H27C 109.7 . . ?
K1 C27B H27C 157.4 . . ?
O7B C27B H27D 109.7 . . ?
C26B C27B H27D 109.7 . . ?
K1 C27B H27D 80.7 . . ?
H27C C27B H27D 108.2 . . ?
C27B O7B C28B 109.9(6) . . ?
C27B O7B K1 109.1(4) . . ?
C28B O7B K1 112.3(5) . . ?
O7B C28B C29B 108.5(6) . . ?
O7B C28B K1 45.5(4) . . ?
C29B C28B K1 81.0(4) . . ?
O7B C28B H28C 110.0 . . ?
C29B C28B H28C 110.0 . . ?
K1 C28B H28C 87.1 . . ?
O7B C28B H28D 110.0 . . ?
C29B C28B H28D 110.0 . . ?
K1 C28B H28D 155.3 . . ?
H28C C28B H28D 108.4 . . ?
O8B C29B C28B 110.8(6) . . ?
O8B C29B H29C 109.5 . . ?
C28B C29B H29C 109.5 . . ?
O8B C29B H29D 109.5 . . ?
C28B C29B H29D 109.5 . . ?
H29C C29B H29D 108.1 . . ?
C29B O8B C30B 113.9(6) . . ?
C29B O8B K1 115.9(4) . . ?
C30B O8B K1 118.1(4) . . ?
O8B C30B C31B 111.6(6) . . ?
O8B C30B H30C 109.3 . . ?
C31B C30B H30C 109.3 . . ?
O8B C30B H30D 109.3 . . ?
C31B C30B H30D 109.3 . . ?
H30C C30B H30D 108.0 . . ?
O9B C31B C30B 108.9(7) . . ?
O9B C31B H31C 109.9 . . ?
C30B C31B H31C 109.9 . . ?
O9B C31B H31D 109.9 . . ?
C30B C31B H31D 109.9 . . ?
H31C C31B H31D 108.3 . . ?
C31B O9B C32 106.5(6) . . ?
C31B O9B K1 135.9(5) . . ?
C32 O9B K1 107.7(3) . . ?
C5 B1 C1 116.8(3) . . ?
C5 B1 C10 119.3(3) . . ?
C1 B1 C10 123.7(3) . . ?
C5 B1 W1 70.02(17) . . ?
C1 B1 W1 69.21(16) . . ?
C10 B1 W1 135.3(2) . . ?
O3 K1 O7B 77.32(15) . . ?
O3 K1 O5 79.02(9) . . ?
O7B K1 O5 120.21(14) . . ?
O3 K1 O8B 77.24(13) . . ?
O7B K1 O8B 61.35(16) . . ?
O5 K1 O8B 155.04(14) . . ?
O3 K1 O7A 72.86(16) . . ?
O5 K1 O7A 111.37(15) . . ?
O3 K1 O9B 89.96(13) . . ?
O7B K1 O9B 112.60(16) . . ?
O5 K1 O9B 121.45(13) . . ?
O8B K1 O9B 51.30(15) . . ?
O3 K1 O4 93.97(9) . . ?
O7B K1 O4 170.33(15) . . ?
O5 K1 O4 61.12(10) . . ?
O8B K1 O4 112.99(14) . . ?
O7A K1 O4 166.31(16) . . ?
O9B K1 O4 62.63(13) . . ?
O3 K1 O8A 86.62(14) . . ?
O5 K1 O8A 165.09(13) . . ?
O7A K1 O8A 59.73(17) . . ?
O4 K1 O8A 124.59(14) . . ?
O3 K1 O6B 173.99(17) . 5_676 ?
O7B K1 O6B 99.46(19) . 5_676 ?
O5 K1 O6B 98.55(14) . 5_676 ?
O8B K1 O6B 105.81(18) . 5_676 ?
O9B K1 O6B 96.0(2) . 5_676 ?
O4 K1 O6B 89.59(15) . 5_676 ?
O3 K1 O9A 108.25(13) . . ?
O5 K1 O9A 122.32(14) . . ?
O7A K1 O9A 125.66(18) . . ?
O4 K1 O9A 61.32(14) . . ?
O8A K1 O9A 66.05(16) . . ?
O3 K1 O6A 171.40(16) . 5_676 ?
O5 K1 O6A 103.14(16) . 5_676 ?
O7A K1 O6A 98.7(2) . 5_676 ?
O4 K1 O6A 94.34(15) . 5_676 ?
O8A K1 O6A 90.50(19) . 5_676 ?
O9A K1 O6A 77.8(2) . 5_676 ?
O3 K1 O6A 89.2(2) . . ?
O5 K1 O6A 57.93(15) . . ?
O7A K1 O6A 60.47(18) . . ?
O4 K1 O6A 116.98(15) . . ?
O8A K1 O6A 118.43(17) . . ?
O9A K1 O6A 162.4(2) . . ?
O6A K1 O6A 85.0(3) 5_676 . ?
C21 O3 K1 142.3(2) . . ?
C33 O4 C22 111.7(4) . . ?
C33 O4 K1 111.6(3) . . ?
C22 O4 K1 110.9(3) . . ?
C24 O5 C23 116.1(4) . . ?
C24 O5 K1 117.2(3) . . ?
C23 O5 K1 117.6(3) . . ?
C17 Si1 C18 107.60(19) . . ?
C17 Si1 C16 108.37(19) . . ?
C18 Si1 C16 103.33(19) . . ?
C17 Si1 C1 110.12(16) . . ?
C18 Si1 C1 112.76(15) . . ?
C16 Si1 C1 114.25(16) . . ?
C21 W1 C19 87.71(14) . . ?
C21 W1 C20 93.63(15) . . ?
C19 W1 C20 90.24(18) . . ?
C21 W1 C3 107.90(13) . . ?
C19 W1 C3 163.27(13) . . ?
C20 W1 C3 94.61(15) . . ?
C21 W1 C4 86.23(13) . . ?
C19 W1 C4 145.44(13) . . ?
C20 W1 C4 124.07(16) . . ?
C3 W1 C4 35.03(11) . . ?
C21 W1 C2 142.81(13) . . ?
C19 W1 C2 129.46(12) . . ?
C20 W1 C2 87.95(14) . . ?
C3 W1 C2 35.09(10) . . ?
C4 W1 C2 62.87(11) . . ?
C21 W1 C1 157.80(12) . . ?
C19 W1 C1 99.78(13) . . ?
C20 W1 C1 107.10(13) . . ?
C3 W1 C1 63.48(10) . . ?
C4 W1 C1 75.71(10) . . ?
C2 W1 C1 34.56(10) . . ?
C21 W1 C5 92.23(12) . . ?
C19 W1 C5 112.06(14) . . ?
C20 W1 C5 157.15(16) . . ?
C3 W1 C5 62.60(11) . . ?
C4 W1 C5 34.47(10) . . ?
C2 W1 C5 74.23(10) . . ?
C1 W1 C5 65.57(10) . . ?
C21 W1 B1 122.68(12) . . ?
C19 W1 B1 92.13(14) . . ?
C20 W1 B1 143.67(14) . . ?
C3 W1 B1 74.56(11) . . ?
C4 W1 B1 63.42(11) . . ?
C2 W1 B1 63.08(10) . . ?
C1 W1 B1 36.91(10) . . ?
C5 W1 B1 36.24(10) . . ?
C2 C1 B1 117.9(3) . . ?
C2 C1 Si1 121.1(2) . . ?
B1 C1 Si1 121.0(2) . . ?
C2 C1 W1 72.33(16) . . ?
B1 C1 W1 73.88(17) . . ?
Si1 C1 W1 122.73(14) . . ?
C1 C2 C3 122.3(3) . . ?
C1 C2 C6 121.3(3) . . ?
C3 C2 C6 116.4(3) . . ?
C1 C2 W1 73.11(16) . . ?
C3 C2 W1 70.87(17) . . ?
C6 C2 W1 130.7(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 C7 119.4(3) . . ?
C2 C3 C7 119.4(3) . . ?
C4 C3 W1 73.35(18) . . ?
C2 C3 W1 74.04(17) . . ?
C7 C3 W1 126.9(2) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 C8 120.9(3) . . ?
C3 C4 C8 117.7(3) . . ?
C5 C4 W1 74.44(18) . . ?
C3 C4 W1 71.62(17) . . ?
C8 C4 W1 128.1(2) . . ?
C4 C5 C9 118.3(3) . . ?
C4 C5 B1 120.0(3) . . ?
C9 C5 B1 121.7(3) . . ?
C4 C5 W1 71.09(17) . . ?
C9 C5 W1 129.2(2) . . ?
B1 C5 W1 73.74(17) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.9(4) . . ?
C15 C10 B1 123.8(4) . . ?
C11 C10 B1 118.3(3) . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.6(5) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 W1 178.8(3) . . ?
O2 C20 W1 175.0(4) . . ?
O3 C21 W1 174.2(3) . . ?
O4 C22 C23 109.1(4) . . ?
O4 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O4 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O5 C23 C22 108.9(4) . . ?
O5 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
O5 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O5 C24 C25 109.6(4) . . ?
O5 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
O5 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O6A C25 C24 106.4(5) . . ?
C24 C25 O6B 112.8(5) . . ?
O6A C25 H25A 110.5 . . ?
C24 C25 H25A 110.5 . . ?
O6A C25 H25B 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.6 . . ?
O9A C32 C33 122.8(5) . . ?
C33 C32 O9B 100.8(4) . . ?
O9A C32 H32A 106.6 . . ?
C33 C32 H32A 106.6 . . ?
O9A C32 H32B 106.6 . . ?
C33 C32 H32B 106.6 . . ?
H32A C32 H32B 106.6 . . ?
O4 C33 C32 108.9(4) . . ?
O4 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
O4 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?

_refine_diff_density_max         1.292
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.234

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_cdm393_1_sqd
_database_code_depnum_ccdc_archive 'CCDC 2203745'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Bartholome'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'borataphenanthrene Rh(CO)2 complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 B O2 Rh Si'
_chemical_formula_sum            'C24 H22 B N O2 Rh Si'
_chemical_formula_weight         484.23

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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.3516(9)
_cell_length_b                   13.2338(9)
_cell_length_c                   13.6808(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.797(3)
_cell_angle_gamma                90
_cell_volume                     2224.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9419
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.838
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8767
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72433
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6512
_reflns_number_gt                5929
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+5.0156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6512
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT990_2Rh                 
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: The SQUEEZE function in PLATON was used to remove solvated acetonitrile
disordered across a symmetry site.
;
# end Validation Reply Form 

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
B1 B 0.4304(3) 0.0433(3) 0.2587(3) 0.0205(7) Uani 1 1 d . . . . .
O1 O 0.5898(3) 0.2625(3) 0.4281(2) 0.0416(8) Uani 1 1 d . . . . .
O2 O 0.8595(3) 0.0777(3) 0.3640(3) 0.0403(8) Uani 1 1 d . . . . .
Rh1 Rh 0.62111(2) 0.09527(2) 0.28733(2) 0.01951(10) Uani 1 1 d . . . . .
Si1 Si 0.41669(8) 0.25610(8) 0.17783(8) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.4698(3) 0.1217(3) 0.1871(3) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.5486(3) 0.0890(3) 0.1211(3) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.5707(4) 0.1477(3) 0.0374(3) 0.0323(9) Uani 1 1 d . . . . .
H3 H 0.527713 0.205938 0.021046 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6512(5) 0.1231(4) -0.0199(4) 0.0441(12) Uani 1 1 d . . . . .
H4 H 0.662002 0.162108 -0.076409 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7185(5) 0.0386(4) 0.0060(4) 0.0502(14) Uani 1 1 d . . . . .
H5 H 0.776271 0.022379 -0.032046 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7011(4) -0.0194(4) 0.0847(4) 0.0399(10) Uani 1 1 d . . . . .
H6 H 0.748433 -0.074721 0.101347 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6140(3) 0.0001(3) 0.1434(3) 0.0272(8) Uani 1 1 d . . . . .
C4 C 0.5875(3) -0.0734(3) 0.2193(3) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.6526(4) -0.1610(3) 0.2420(3) 0.0349(9) Uani 1 1 d . . . . .
H9 H 0.716747 -0.170583 0.210224 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6248(4) -0.2317(3) 0.3086(4) 0.0383(10) Uani 1 1 d . . . . .
H10 H 0.668661 -0.290135 0.321409 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5318(4) -0.2175(3) 0.3574(4) 0.0401(10) Uani 1 1 d . . . . .
H11 H 0.512311 -0.266528 0.403285 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4684(4) -0.1329(3) 0.3392(3) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.405584 -0.124386 0.373091 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4943(3) -0.0577(3) 0.2711(3) 0.0239(7) Uani 1 1 d . . . . .
C14 C 0.3300(3) 0.0621(3) 0.3190(3) 0.0214(6) Uani 1 1 d . . . . .
C15 C 0.3378(3) 0.0699(3) 0.4214(3) 0.0274(7) Uani 1 1 d . . . . .
H15 H 0.406868 0.062644 0.458032 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2467(4) 0.0882(3) 0.4711(3) 0.0327(9) Uani 1 1 d . . . . .
H16 H 0.254536 0.094774 0.540555 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1448(4) 0.0968(3) 0.4193(4) 0.0361(9) Uani 1 1 d . . . . .
H17 H 0.082484 0.108451 0.453221 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1342(3) 0.0882(3) 0.3179(4) 0.0327(9) Uani 1 1 d . . . . .
H18 H 0.064479 0.093360 0.281888 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2262(3) 0.0721(3) 0.2690(3) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.218182 0.067662 0.199296 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3441(3) 0.2984(3) 0.2845(3) 0.0297(8) Uani 1 1 d . . . . .
H20A H 0.387241 0.280009 0.346042 0.045 Uiso 1 1 calc R U . . .
H20B H 0.272810 0.265412 0.281577 0.045 Uiso 1 1 calc R U . . .
H20C H 0.334318 0.371856 0.281801 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3156(4) 0.2697(4) 0.0670(3) 0.0394(10) Uani 1 1 d . . . . .
H21A H 0.253830 0.224478 0.073144 0.059 Uiso 1 1 calc R U . . .
H21B H 0.350269 0.252010 0.007974 0.059 Uiso 1 1 calc R U . . .
H21C H 0.289845 0.339722 0.061954 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5319(4) 0.3475(3) 0.1709(3) 0.0315(8) Uani 1 1 d . . . . .
H22A H 0.507267 0.404529 0.128684 0.047 Uiso 1 1 calc R U . . .
H22B H 0.592464 0.313362 0.143521 0.047 Uiso 1 1 calc R U . . .
H22C H 0.556257 0.372406 0.236985 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6010(3) 0.1969(3) 0.3751(3) 0.0252(7) Uani 1 1 d . . . . .
C24 C 0.7699(3) 0.0817(3) 0.3354(3) 0.0262(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.538(5) . ?
B1 C5 1.553(6) . ?
B1 C14 1.577(5) . ?
B1 Rh1 2.447(4) . ?
O1 C23 1.147(5) . ?
O2 C24 1.137(5) . ?
Rh1 C23 1.837(4) . ?
Rh1 C24 1.896(4) . ?
Rh1 C1 2.231(3) . ?
Rh1 C3 2.331(4) . ?
Rh1 C2 2.360(4) . ?
Rh1 C4 2.438(4) . ?
Rh1 C5 2.556(4) . ?
Si1 C21 1.873(4) . ?
Si1 C20 1.874(4) . ?
Si1 C22 1.878(4) . ?
Si1 C1 1.895(4) . ?
C1 C2 1.460(5) . ?
C2 C6 1.432(5) . ?
C2 C3 1.442(6) . ?
C6 C7 1.366(6) . ?
C7 C8 1.416(9) . ?
C8 C9 1.356(7) . ?
C9 C3 1.430(5) . ?
C3 C4 1.483(6) . ?
C4 C10 1.427(6) . ?
C4 C5 1.427(5) . ?
C10 C11 1.374(7) . ?
C11 C12 1.399(7) . ?
C12 C13 1.375(6) . ?
C13 C5 1.421(6) . ?
C14 C19 1.398(5) . ?
C14 C15 1.398(5) . ?
C15 C16 1.392(6) . ?
C16 C17 1.386(7) . ?
C17 C18 1.385(7) . ?
C18 C19 1.393(6) . ?

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
C1 B1 C5 117.4(3) . . ?
C1 B1 C14 122.8(3) . . ?
C5 B1 C14 119.7(3) . . ?
C1 B1 Rh1 63.37(18) . . ?
C5 B1 Rh1 75.8(2) . . ?
C14 B1 Rh1 131.8(2) . . ?
C23 Rh1 C24 91.86(16) . . ?
C23 Rh1 C1 97.30(15) . . ?
C24 Rh1 C1 161.82(16) . . ?
C23 Rh1 C3 162.14(16) . . ?
C24 Rh1 C3 101.20(15) . . ?
C1 Rh1 C3 66.92(14) . . ?
C23 Rh1 C2 126.36(15) . . ?
C24 Rh1 C2 126.20(16) . . ?
C1 Rh1 C2 36.94(13) . . ?
C3 Rh1 C2 35.80(14) . . ?
C23 Rh1 C4 153.04(15) . . ?
C24 Rh1 C4 99.64(15) . . ?
C1 Rh1 C4 78.99(13) . . ?
C3 Rh1 C4 36.14(14) . . ?
C2 Rh1 C4 64.30(13) . . ?
C23 Rh1 B1 96.86(15) . . ?
C24 Rh1 B1 155.81(15) . . ?
C1 Rh1 B1 38.04(13) . . ?
C3 Rh1 B1 76.07(13) . . ?
C2 Rh1 B1 64.56(13) . . ?
C4 Rh1 B1 63.73(13) . . ?
C23 Rh1 C5 121.00(15) . . ?
C24 Rh1 C5 121.27(15) . . ?
C1 Rh1 C5 66.59(13) . . ?
C3 Rh1 C5 61.85(13) . . ?
C2 Rh1 C5 73.68(13) . . ?
C4 Rh1 C5 33.10(12) . . ?
B1 Rh1 C5 36.08(13) . . ?
C21 Si1 C20 105.6(2) . . ?
C21 Si1 C22 110.1(2) . . ?
C20 Si1 C22 105.7(2) . . ?
C21 Si1 C1 110.0(2) . . ?
C20 Si1 C1 114.67(17) . . ?
C22 Si1 C1 110.44(18) . . ?
C2 C1 B1 117.9(3) . . ?
C2 C1 Si1 119.0(3) . . ?
B1 C1 Si1 123.1(3) . . ?
C2 C1 Rh1 76.3(2) . . ?
B1 C1 Rh1 78.6(2) . . ?
Si1 C1 Rh1 116.80(17) . . ?
C6 C2 C3 117.7(4) . . ?
C6 C2 C1 121.8(4) . . ?
C3 C2 C1 120.3(3) . . ?
C6 C2 Rh1 131.8(3) . . ?
C3 C2 Rh1 71.0(2) . . ?
C1 C2 Rh1 66.72(19) . . ?
C7 C6 C2 122.5(5) . . ?
C6 C7 C8 119.1(4) . . ?
C9 C8 C7 120.7(4) . . ?
C8 C9 C3 122.1(5) . . ?
C9 C3 C2 117.7(4) . . ?
C9 C3 C4 120.5(4) . . ?
C2 C3 C4 121.7(3) . . ?
C9 C3 Rh1 127.3(3) . . ?
C2 C3 Rh1 73.2(2) . . ?
C4 C3 Rh1 75.9(2) . . ?
C10 C4 C5 118.4(4) . . ?
C10 C4 C3 121.7(4) . . ?
C5 C4 C3 119.9(3) . . ?
C10 C4 Rh1 126.2(3) . . ?
C5 C4 Rh1 78.0(2) . . ?
C3 C4 Rh1 68.0(2) . . ?
C11 C10 C4 121.7(4) . . ?
C10 C11 C12 119.8(4) . . ?
C13 C12 C11 120.2(4) . . ?
C12 C13 C5 121.8(4) . . ?
C13 C5 C4 118.1(4) . . ?
C13 C5 B1 122.0(3) . . ?
C4 C5 B1 119.8(3) . . ?
C13 C5 Rh1 132.4(3) . . ?
C4 C5 Rh1 68.9(2) . . ?
B1 C5 Rh1 68.12(19) . . ?
C19 C14 C15 116.8(3) . . ?
C19 C14 B1 119.3(3) . . ?
C15 C14 B1 124.0(3) . . ?
C16 C15 C14 121.7(4) . . ?
C17 C16 C15 120.2(4) . . ?
C18 C17 C16 119.6(4) . . ?
C17 C18 C19 119.7(4) . . ?
C18 C19 C14 122.1(4) . . ?
O1 C23 Rh1 177.9(4) . . ?
O2 C24 Rh1 177.2(4) . . ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.200


