# 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_1_mo_ST013_0m
_database_code_depnum_ccdc_archive 'CCDC 2149139'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H100 Cr2 O6 Si4'
_chemical_formula_weight         941.59

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'
Si Si 0.0817 0.0704 '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'

_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                   26.0872(13)
_cell_length_b                   11.7092(6)
_cell_length_c                   21.6971(11)
_cell_angle_alpha                90
_cell_angle_beta                 123.1860(10)
_cell_angle_gamma                90
_cell_volume                     5546.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    211
_cell_measurement_theta_min      2.523
_cell_measurement_theta_max      21.99

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40844
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6408
_reflns_number_gt                5008
_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+5.4536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6408
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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
C1 C 0.57020(10) 0.10974(17) 0.22072(11) 0.0292(4) Uani 1 1 d . . . . .
H1 H 0.5504 0.0973 0.2487 0.035 Uiso 1 1 calc R U . . .
C2 C 0.63691(10) 0.14427(19) 0.27848(12) 0.0348(5) Uani 1 1 d . . . . .
H2A H 0.6604 0.1456 0.2555 0.052 Uiso 1 1 calc R U . . .
H2B H 0.6552 0.0889 0.3189 0.052 Uiso 1 1 calc R U . . .
H2C H 0.6376 0.2203 0.2977 0.052 Uiso 1 1 calc R U . . .
C3 C 0.57084(12) -0.00768(19) 0.18930(14) 0.0453(6) Uani 1 1 d . . . . .
H3A H 0.5288 -0.0358 0.1574 0.068 Uiso 1 1 calc R U . . .
H3B H 0.5947 -0.0616 0.2299 0.068 Uiso 1 1 calc R U . . .
H3C H 0.5895 -0.0005 0.1607 0.068 Uiso 1 1 calc R U . . .
C4 C 0.45025(9) 0.17136(18) 0.07087(11) 0.0277(4) Uani 1 1 d . . . . .
H4 H 0.4251 0.2400 0.0436 0.033 Uiso 1 1 calc R U . . .
C5 C 0.45631(11) 0.1015(2) 0.01503(12) 0.0404(6) Uani 1 1 d . . . . .
H5A H 0.4156 0.0763 -0.0252 0.061 Uiso 1 1 calc R U . . .
H5B H 0.4823 0.0346 0.0396 0.061 Uiso 1 1 calc R U . . .
H5C H 0.4749 0.1490 -0.0049 0.061 Uiso 1 1 calc R U . . .
C6 C 0.41292(10) 0.1041(2) 0.09410(12) 0.0350(5) Uani 1 1 d . . . . .
H6A H 0.3731 0.0835 0.0503 0.053 Uiso 1 1 calc R U . . .
H6B H 0.4067 0.1513 0.1268 0.053 Uiso 1 1 calc R U . . .
H6C H 0.4352 0.0345 0.1201 0.053 Uiso 1 1 calc R U . . .
C7 C 0.57221(9) 0.29777(17) 0.12137(11) 0.0251(4) Uani 1 1 d . . . . .
H7 H 0.6046 0.3421 0.1648 0.030 Uiso 1 1 calc R U . . .
C8 C 0.53562(10) 0.38563(18) 0.06002(11) 0.0297(4) Uani 1 1 d . . . . .
H8A H 0.5014 0.3474 0.0168 0.045 Uiso 1 1 calc R U . . .
H8B H 0.5624 0.4210 0.0468 0.045 Uiso 1 1 calc R U . . .
H8C H 0.5197 0.4446 0.0773 0.045 Uiso 1 1 calc R U . . .
C9 C 0.60651(10) 0.2179(2) 0.09941(13) 0.0361(5) Uani 1 1 d . . . . .
H9A H 0.5769 0.1789 0.0533 0.054 Uiso 1 1 calc R U . . .
H9B H 0.6296 0.1612 0.1383 0.054 Uiso 1 1 calc R U . . .
H9C H 0.6348 0.2628 0.0927 0.054 Uiso 1 1 calc R U . . .
C12 C 0.54480(10) 0.6495(2) 0.16534(12) 0.0373(5) Uani 1 1 d . . . . .
H12A H 0.5448 0.7175 0.1916 0.056 Uiso 0.771(2) 1 calc R U P A 1
H12B H 0.5270 0.5851 0.1762 0.056 Uiso 0.771(2) 1 calc R U P A 1
H12C H 0.5205 0.6644 0.1122 0.056 Uiso 0.771(2) 1 calc R U P A 1
H12D H 0.5232 0.5811 0.1655 0.056 Uiso 0.229(2) 1 calc R U P A 2
H12E H 0.5648 0.6332 0.1390 0.056 Uiso 0.229(2) 1 calc R U P A 2
H12F H 0.5154 0.7120 0.1407 0.056 Uiso 0.229(2) 1 calc R U P A 2
C14 C 0.73168(11) 0.4479(2) 0.24406(14) 0.0427(6) Uani 1 1 d . . . . .
H14A H 0.7726 0.4367 0.2533 0.064 Uiso 0.771(2) 1 calc R U P A 1
H14B H 0.7054 0.4861 0.1965 0.064 Uiso 0.771(2) 1 calc R U P A 1
H14C H 0.7140 0.3736 0.2432 0.064 Uiso 0.771(2) 1 calc R U P A 1
H14D H 0.7429 0.4526 0.2078 0.064 Uiso 0.229(2) 1 calc R U P A 2
H14E H 0.7127 0.3736 0.2399 0.064 Uiso 0.229(2) 1 calc R U P A 2
H14F H 0.7685 0.4564 0.2937 0.064 Uiso 0.229(2) 1 calc R U P A 2
C17 C 0.72417(15) 0.7544(3) 0.38403(16) 0.0617(9) Uani 1 1 d . . . . .
H17A H 0.7106 0.8069 0.3427 0.093 Uiso 0.771(2) 1 calc R U P A 1
H17B H 0.7623 0.7171 0.3963 0.093 Uiso 0.771(2) 1 calc R U P A 1
H17C H 0.7313 0.7971 0.4269 0.093 Uiso 0.771(2) 1 calc R U P A 1
H17D H 0.7516 0.7823 0.4345 0.093 Uiso 0.229(2) 1 calc R U P A 2
H17E H 0.6846 0.7934 0.3611 0.093 Uiso 0.229(2) 1 calc R U P A 2
H17F H 0.7424 0.7699 0.3556 0.093 Uiso 0.229(2) 1 calc R U P A 2
C19 C 0.68179(9) 0.3554(2) 0.45594(11) 0.0345(5) Uani 1 1 d . . . . .
H19A H 0.7022 0.3727 0.4297 0.041 Uiso 1 1 calc R U . . .
H19B H 0.6827 0.2717 0.4632 0.041 Uiso 1 1 calc R U . . .
C20 C 0.71321(12) 0.4161(3) 0.52848(14) 0.0632(8) Uani 1 1 d . . . . .
H20A H 0.7385 0.3621 0.5693 0.076 Uiso 1 1 calc R U . . .
H20B H 0.7400 0.4774 0.5300 0.076 Uiso 1 1 calc R U . . .
C21 C 0.66409(12) 0.4646(3) 0.53478(13) 0.0559(7) Uani 1 1 d . . . . .
H21A H 0.6771 0.5378 0.5621 0.067 Uiso 1 1 calc R U . . .
H21B H 0.6525 0.4109 0.5604 0.067 Uiso 1 1 calc R U . . .
C22 C 0.61209(10) 0.4825(2) 0.45700(11) 0.0332(5) Uani 1 1 d . . . . .
H22A H 0.5724 0.4732 0.4524 0.040 Uiso 1 1 calc R U . . .
H22B H 0.6138 0.5600 0.4400 0.040 Uiso 1 1 calc R U . . .
O1 O 0.50830(5) 0.32317(11) 0.19471(6) 0.0187(3) Uani 1 1 d . . . . .
O2 O 0.62587(6) 0.44629(11) 0.29254(7) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.61901(6) 0.39679(12) 0.41424(7) 0.0262(3) Uani 1 1 d . . . . .
Si1 Si 0.52479(2) 0.22757(4) 0.15212(3) 0.02003(12) Uani 1 1 d . . . . .
Si2 Si 0.65777(3) 0.55975(5) 0.28743(3) 0.02686(14) Uani 1 1 d . . . . .
Cr1 Cr 0.56350(2) 0.37414(2) 0.30010(2) 0.01664(8) Uani 1 1 d . . . . .
C10 C 0.61176(13) 0.6199(2) 0.19061(15) 0.0313(6) Uani 0.771(2) 1 d . . P A 1
H10 H 0.6086 0.5570 0.1575 0.038 Uiso 0.771(2) 1 calc R U P A 1
C11 C 0.64110(17) 0.7205(3) 0.1762(2) 0.0460(8) Uani 0.771(2) 1 d . . P A 1
H11A H 0.6161 0.7407 0.1239 0.069 Uiso 0.771(2) 1 calc R U P A 1
H11B H 0.6824 0.6992 0.1898 0.069 Uiso 0.771(2) 1 calc R U P A 1
H11C H 0.6436 0.7862 0.2058 0.069 Uiso 0.771(2) 1 calc R U P A 1
C13 C 0.73643(12) 0.5197(3) 0.30342(16) 0.0361(7) Uani 0.771(2) 1 d . . P A 1
H13 H 0.7572 0.5924 0.3051 0.043 Uiso 0.771(2) 1 calc R U P A 1
C15 C 0.77770(15) 0.4589(4) 0.37682(19) 0.0683(14) Uani 0.771(2) 1 d . . P A 1
H15A H 0.7604 0.3839 0.3752 0.102 Uiso 0.771(2) 1 calc R U P A 1
H15B H 0.7806 0.5046 0.4165 0.102 Uiso 0.771(2) 1 calc R U P A 1
H15C H 0.8186 0.4493 0.3860 0.102 Uiso 0.771(2) 1 calc R U P A 1
C16 C 0.67383(16) 0.6620(3) 0.36213(18) 0.0386(7) Uani 0.771(2) 1 d . . P A 1
H16 H 0.6902 0.6136 0.4071 0.046 Uiso 0.771(2) 1 calc R U P A 1
C18 C 0.61575(17) 0.7169(3) 0.35026(18) 0.0460(8) Uani 0.771(2) 1 d . . P A 1
H18A H 0.6009 0.7757 0.3120 0.069 Uiso 0.771(2) 1 calc R U P A 1
H18B H 0.6251 0.7519 0.3964 0.069 Uiso 0.771(2) 1 calc R U P A 1
H18C H 0.5841 0.6583 0.3349 0.069 Uiso 0.771(2) 1 calc R U P A 1
C10A C 0.5930(4) 0.6839(7) 0.2445(5) 0.0262(19) Uani 0.229(2) 1 d . . P A 2
H10A H 0.6130 0.7552 0.2422 0.031 Uiso 0.229(2) 1 calc R U P A 2
C11A C 0.5657(4) 0.7117(9) 0.2909(6) 0.034(2) Uani 0.229(2) 1 d . . P A 2
H11D H 0.5362 0.7744 0.2676 0.051 Uiso 0.229(2) 1 calc R U P A 2
H11E H 0.5986 0.7342 0.3407 0.051 Uiso 0.229(2) 1 calc R U P A 2
H11F H 0.5449 0.6439 0.2935 0.051 Uiso 0.229(2) 1 calc R U P A 2
C13A C 0.6848(4) 0.5465(8) 0.2292(5) 0.028(2) Uani 0.229(2) 1 d . . P A 2
H13A H 0.6476 0.5298 0.1793 0.034 Uiso 0.229(2) 1 calc R U P A 2
C15A C 0.7127(4) 0.6554(9) 0.2193(5) 0.038(2) Uani 0.229(2) 1 d . . P A 2
H15D H 0.7244 0.6404 0.1841 0.056 Uiso 0.229(2) 1 calc R U P A 2
H15E H 0.7490 0.6779 0.2668 0.056 Uiso 0.229(2) 1 calc R U P A 2
H15F H 0.6824 0.7171 0.2005 0.056 Uiso 0.229(2) 1 calc R U P A 2
C16A C 0.7146(4) 0.6238(7) 0.3855(5) 0.0245(19) Uani 0.229(2) 1 d . . P A 2
H16A H 0.6961 0.6114 0.4149 0.029 Uiso 0.229(2) 1 calc R U P A 2
C18A C 0.7755(4) 0.5545(8) 0.4236(5) 0.029(2) Uani 0.229(2) 1 d . . P A 2
H18D H 0.8001 0.5794 0.4045 0.044 Uiso 0.229(2) 1 calc R U P A 2
H18E H 0.7662 0.4730 0.4135 0.044 Uiso 0.229(2) 1 calc R U P A 2
H18F H 0.7985 0.5676 0.4769 0.044 Uiso 0.229(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.539(3) . ?
C1 C2 1.541(3) . ?
C1 Si1 1.895(2) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.536(3) . ?
C4 C5 1.540(3) . ?
C4 Si1 1.889(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.533(3) . ?
C7 C9 1.539(3) . ?
C7 Si1 1.885(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 C10A 1.527(9) . ?
C12 C10 1.557(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C14 C13 1.485(4) . ?
C14 C13A 1.581(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C17 C16A 1.553(9) . ?
C17 C16 1.561(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C19 O3 1.454(2) . ?
C19 C20 1.497(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.475(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.492(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O3 1.444(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1 Si1 1.6515(13) . ?
O1 Cr1 2.0134(12) . ?
O1 Cr1 2.0268(12) 2_655 ?
O2 Si2 1.6034(14) . ?
O2 Cr1 1.9185(13) . ?
O3 Cr1 2.0914(13) . ?
Si2 C13A 1.758(9) . ?
Si2 C16 1.869(3) . ?
Si2 C10 1.895(3) . ?
Si2 C13 1.942(3) . ?
Si2 C16A 1.957(9) . ?
Si2 C10A 2.027(8) . ?
Cr1 O1 2.0266(12) 2_655 ?
Cr1 Cr1 2.7960(6) 2_655 ?
C10 C11 1.527(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C15 1.525(4) . ?
C13 H13 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.532(5) . ?
C16 H16 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10A C11A 1.553(12) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C13A C15A 1.541(13) . ?
C13A H13A 1.0000 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C18A 1.557(13) . ?
C16A H16A 1.0000 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 108.27(18) . . ?
C3 C1 Si1 117.14(15) . . ?
C2 C1 Si1 112.94(15) . . ?
C3 C1 H1 105.9 . . ?
C2 C1 H1 105.9 . . ?
Si1 C1 H1 105.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 109.99(18) . . ?
C6 C4 Si1 112.71(14) . . ?
C5 C4 Si1 115.01(15) . . ?
C6 C4 H4 106.1 . . ?
C5 C4 H4 106.1 . . ?
Si1 C4 H4 106.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 109.28(16) . . ?
C8 C7 Si1 112.48(13) . . ?
C9 C7 Si1 116.74(15) . . ?
C8 C7 H7 105.8 . . ?
C9 C7 H7 105.8 . . ?
Si1 C7 H7 105.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10A C12 H12D 109.5 . . ?
C10A C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C10A C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C14 H14D 109.5 . . ?
C13A C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13A C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16A C17 H17D 109.5 . . ?
C16A C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16A C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
O3 C19 C20 106.14(19) . . ?
O3 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O3 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 106.1(2) . . ?
C21 C20 H20A 110.5 . . ?
C19 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C20 C21 C22 104.3(2) . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
O3 C22 C21 105.85(19) . . ?
O3 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
O3 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
Si1 O1 Cr1 126.38(7) . . ?
Si1 O1 Cr1 139.67(7) . 2_655 ?
Cr1 O1 Cr1 87.58(5) . 2_655 ?
Si2 O2 Cr1 150.15(9) . . ?
C22 O3 C19 109.05(15) . . ?
C22 O3 Cr1 126.87(12) . . ?
C19 O3 Cr1 120.58(12) . . ?
O1 Si1 C7 108.95(8) . . ?
O1 Si1 C4 107.94(8) . . ?
C7 Si1 C4 111.18(9) . . ?
O1 Si1 C1 107.23(8) . . ?
C7 Si1 C1 110.25(9) . . ?
C4 Si1 C1 111.15(10) . . ?
O2 Si2 C13A 113.8(3) . . ?
O2 Si2 C16 110.45(11) . . ?
O2 Si2 C10 110.31(10) . . ?
C16 Si2 C10 115.37(14) . . ?
O2 Si2 C13 108.96(11) . . ?
C16 Si2 C13 106.65(14) . . ?
C10 Si2 C13 104.72(12) . . ?
O2 Si2 C16A 110.8(3) . . ?
C13A Si2 C16A 116.8(4) . . ?
O2 Si2 C10A 107.0(3) . . ?
C13A Si2 C10A 107.1(4) . . ?
C16A Si2 C10A 99.8(4) . . ?
O2 Cr1 O1 98.40(5) . . ?
O2 Cr1 O1 170.85(5) . 2_655 ?
O1 Cr1 O1 82.39(6) . 2_655 ?
O2 Cr1 O3 88.59(6) . . ?
O1 Cr1 O3 169.60(6) . . ?
O1 Cr1 O3 91.93(5) 2_655 . ?
O2 Cr1 Cr1 129.26(4) . 2_655 ?
O1 Cr1 Cr1 46.41(3) . 2_655 ?
O1 Cr1 Cr1 46.01(3) 2_655 2_655 ?
O3 Cr1 Cr1 132.73(4) . 2_655 ?
C11 C10 C12 110.4(2) . . ?
C11 C10 Si2 115.4(2) . . ?
C12 C10 Si2 112.38(17) . . ?
C11 C10 H10 106.0 . . ?
C12 C10 H10 106.0 . . ?
Si2 C10 H10 106.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 C15 108.5(3) . . ?
C14 C13 Si2 113.80(18) . . ?
C15 C13 Si2 111.9(2) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
Si2 C13 H13 107.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.5(3) . . ?
C18 C16 Si2 113.0(2) . . ?
C17 C16 Si2 117.4(2) . . ?
C18 C16 H16 104.9 . . ?
C17 C16 H16 104.9 . . ?
Si2 C16 H16 104.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C10A C11A 113.3(7) . . ?
C12 C10A Si2 107.1(5) . . ?
C11A C10A Si2 114.6(6) . . ?
C12 C10A H10A 107.2 . . ?
C11A C10A H10A 107.2 . . ?
Si2 C10A H10A 107.2 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C15A C13A C14 105.1(6) . . ?
C15A C13A Si2 115.7(7) . . ?
C14 C13A Si2 119.2(5) . . ?
C15A C13A H13A 105.2 . . ?
C14 C13A H13A 105.2 . . ?
Si2 C13A H13A 105.2 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17 C16A C18A 113.3(7) . . ?
C17 C16A Si2 112.9(5) . . ?
C18A C16A Si2 108.9(6) . . ?
C17 C16A H16A 107.1 . . ?
C18A C16A H16A 107.1 . . ?
Si2 C16A H16A 107.1 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.059



_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_5_mo_ST221_0m_07
_database_code_depnum_ccdc_archive 'CCDC 2149145'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H87 Cl3 Cr2 O6 Si3'
_chemical_formula_weight         946.70

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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.7399(15)
_cell_length_b                   20.409(2)
_cell_length_c                   20.149(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.579(2)
_cell_angle_gamma                90
_cell_volume                     5070.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3206
_cell_measurement_theta_min      2.138
_cell_measurement_theta_max      32.01

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   0.6794
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101344
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         28.751
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13134
_reflns_number_gt                11698
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Disorder sovent'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.6489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13134
_refine_ls_number_parameters     515
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.52896(10) 0.48561(6) 0.33131(6) 0.0153(2) Uani 1 1 d . . . . .
H1 H 0.4573 0.4635 0.3135 0.018 Uiso 1 1 calc R U . . .
C2 C 0.56950(13) 0.50266(7) 0.26807(7) 0.0230(3) Uani 1 1 d . . . . .
H2A H 0.5863 0.4622 0.2466 0.035 Uiso 1 1 calc R U . . .
H2B H 0.6350 0.5296 0.2819 0.035 Uiso 1 1 calc R U . . .
H2C H 0.5132 0.5270 0.2353 0.035 Uiso 1 1 calc R U . . .
C3 C 0.50473(12) 0.54863(7) 0.36646(7) 0.0214(3) Uani 1 1 d . . . . .
H3A H 0.4811 0.5373 0.4077 0.032 Uiso 1 1 calc R U . . .
H3B H 0.4472 0.5732 0.3348 0.032 Uiso 1 1 calc R U . . .
H3C H 0.5704 0.5756 0.3793 0.032 Uiso 1 1 calc R U . . .
C4 C 0.56029(10) 0.40975(6) 0.46550(6) 0.0151(2) Uani 1 1 d . . . . .
H4 H 0.5802 0.4486 0.4963 0.018 Uiso 1 1 calc R U . . .
C5 C 0.60627(13) 0.34893(7) 0.50729(7) 0.0257(3) Uani 1 1 d . . . . .
H5A H 0.6846 0.3542 0.5259 0.039 Uiso 1 1 calc R U . . .
H5B H 0.5923 0.3102 0.4776 0.039 Uiso 1 1 calc R U . . .
H5C H 0.5713 0.3435 0.5450 0.039 Uiso 1 1 calc R U . . .
C6 C 0.43589(11) 0.40491(7) 0.44511(7) 0.0217(3) Uani 1 1 d . . . . .
H6A H 0.4052 0.4456 0.4225 0.033 Uiso 1 1 calc R U . . .
H6B H 0.4095 0.3980 0.4862 0.033 Uiso 1 1 calc R U . . .
H6C H 0.4136 0.3680 0.4135 0.033 Uiso 1 1 calc R U . . .
C7 C 0.76473(10) 0.45277(6) 0.41646(7) 0.0171(2) Uani 1 1 d . . . . .
H7 H 0.7915 0.4548 0.3739 0.020 Uiso 1 1 calc R U . . .
C8 C 0.83978(11) 0.40475(8) 0.46494(8) 0.0252(3) Uani 1 1 d . . . . .
H8A H 0.8266 0.3602 0.4467 0.038 Uiso 1 1 calc R U . . .
H8B H 0.8251 0.4067 0.5104 0.038 Uiso 1 1 calc R U . . .
H8C H 0.9155 0.4168 0.4687 0.038 Uiso 1 1 calc R U . . .
C9 C 0.78036(12) 0.52174(7) 0.44801(9) 0.0296(3) Uani 1 1 d . . . . .
H9A H 0.7426 0.5538 0.4141 0.044 Uiso 1 1 calc R U . . .
H9B H 0.8579 0.5323 0.4617 0.044 Uiso 1 1 calc R U . . .
H9C H 0.7506 0.5232 0.4883 0.044 Uiso 1 1 calc R U . . .
C10 C 0.33261(10) 0.40785(6) 0.13274(7) 0.0177(2) Uani 1 1 d . . . . .
H10 H 0.3682 0.4462 0.1602 0.021 Uiso 1 1 calc R U . . .
C11 C 0.25432(15) 0.38052(9) 0.17166(12) 0.0454(5) Uani 1 1 d . . . . .
H11A H 0.2952 0.3643 0.2165 0.068 Uiso 1 1 calc R U . . .
H11B H 0.2127 0.3444 0.1455 0.068 Uiso 1 1 calc R U . . .
H11C H 0.2046 0.4152 0.1781 0.068 Uiso 1 1 calc R U . . .
C12 C 0.26953(15) 0.43635(10) 0.06370(9) 0.0402(4) Uani 1 1 d . . . . .
H12A H 0.3201 0.4579 0.0413 0.060 Uiso 1 1 calc R U . . .
H12B H 0.2165 0.4684 0.0714 0.060 Uiso 1 1 calc R U . . .
H12C H 0.2317 0.4009 0.0343 0.060 Uiso 1 1 calc R U . . .
C13 C 0.52346(11) 0.38973(7) 0.06933(7) 0.0184(2) Uani 1 1 d . . . . .
H13 H 0.4691 0.3955 0.0243 0.022 Uiso 1 1 calc R U . . .
C14 C 0.56701(13) 0.45854(7) 0.09194(8) 0.0253(3) Uani 1 1 d . . . . .
H14A H 0.5080 0.4859 0.0998 0.038 Uiso 1 1 calc R U . . .
H14B H 0.5962 0.4783 0.0560 0.038 Uiso 1 1 calc R U . . .
H14C H 0.6246 0.4553 0.1345 0.038 Uiso 1 1 calc R U . . .
C15 C 0.61483(12) 0.34752(7) 0.05453(7) 0.0237(3) Uani 1 1 d . . . . .
H15A H 0.5853 0.3052 0.0358 0.036 Uiso 1 1 calc R U . . .
H15B H 0.6709 0.3405 0.0972 0.036 Uiso 1 1 calc R U . . .
H15C H 0.6465 0.3700 0.0212 0.036 Uiso 1 1 calc R U . . .
C16 C 0.40056(11) 0.26678(6) 0.08888(7) 0.0197(3) Uani 1 1 d . . . . .
H16 H 0.4686 0.2429 0.0876 0.024 Uiso 1 1 calc R U . . .
C17 C 0.33433(17) 0.26966(9) 0.01423(9) 0.0413(4) Uani 1 1 d . . . . .
H17A H 0.3728 0.2964 -0.0125 0.062 Uiso 1 1 calc R U . . .
H17B H 0.2633 0.2892 0.0121 0.062 Uiso 1 1 calc R U . . .
H17C H 0.3244 0.2252 -0.0048 0.062 Uiso 1 1 calc R U . . .
C18 C 0.34487(17) 0.22343(8) 0.13100(10) 0.0391(4) Uani 1 1 d . . . . .
H18A H 0.3910 0.2195 0.1778 0.059 Uiso 1 1 calc R U . . .
H18B H 0.3325 0.1799 0.1100 0.059 Uiso 1 1 calc R U . . .
H18C H 0.2752 0.2430 0.1324 0.059 Uiso 1 1 calc R U . . .
C19 C 0.43331(11) 0.25556(7) 0.31977(8) 0.0242(3) Uani 1 1 d . . . . .
H19A H 0.3873 0.2835 0.2838 0.029 Uiso 1 1 calc R U . . .
H19B H 0.4523 0.2802 0.3635 0.029 Uiso 1 1 calc R U . . .
C20 C 0.37606(12) 0.19241(8) 0.32770(8) 0.0273(3) Uani 1 1 d . . . . .
H20A H 0.3294 0.1976 0.3599 0.033 Uiso 1 1 calc R U . . .
H20B H 0.3313 0.1767 0.2830 0.033 Uiso 1 1 calc R U . . .
C21 C 0.46921(13) 0.14651(7) 0.35613(8) 0.0269(3) Uani 1 1 d . . . . .
H21A H 0.4469 0.1002 0.3472 0.032 Uiso 1 1 calc R U . . .
H21B H 0.4982 0.1529 0.4061 0.032 Uiso 1 1 calc R U . . .
C22 C 0.55216(13) 0.16618(7) 0.31704(9) 0.0296(3) Uani 1 1 d . . . . .
H22A H 0.6269 0.1603 0.3459 0.035 Uiso 1 1 calc R U . . .
H22B H 0.5432 0.1395 0.2749 0.035 Uiso 1 1 calc R U . . .
C23 C 0.85868(11) 0.04970(6) 0.24065(7) 0.0194(3) Uani 1 1 d . . . . .
H23 H 0.8931 0.0058 0.2529 0.023 Uiso 1 1 calc R U . . .
C24 C 0.82256(14) 0.05380(8) 0.16195(8) 0.0298(3) Uani 1 1 d . . . . .
H24A H 0.8857 0.0483 0.1430 0.045 Uiso 1 1 calc R U . . .
H24B H 0.7892 0.0966 0.1483 0.045 Uiso 1 1 calc R U . . .
H24C H 0.7697 0.0191 0.1444 0.045 Uiso 1 1 calc R U . . .
C25 C 0.75910(11) 0.05361(7) 0.27047(8) 0.0242(3) Uani 1 1 d . . . . .
H25A H 0.7816 0.0464 0.3201 0.036 Uiso 1 1 calc R U . . .
H25B H 0.7065 0.0199 0.2492 0.036 Uiso 1 1 calc R U . . .
H25C H 0.7257 0.0970 0.2611 0.036 Uiso 1 1 calc R U . . .
C26 C 1.09647(11) 0.09689(7) 0.25626(7) 0.0202(3) Uani 1 1 d . . . . .
H26 H 1.1550 0.1158 0.2941 0.024 Uiso 1 1 calc R U . . .
C27 C 1.10731(12) 0.12954(7) 0.18973(8) 0.0263(3) Uani 1 1 d . . . . .
H27A H 1.0954 0.1768 0.1923 0.039 Uiso 1 1 calc R U . . .
H27B H 1.0532 0.1111 0.1508 0.039 Uiso 1 1 calc R U . . .
H27C H 1.1802 0.1216 0.1837 0.039 Uiso 1 1 calc R U . . .
C28 C 1.12088(15) 0.02322(8) 0.25355(11) 0.0400(4) Uani 1 1 d . . . . .
H28A H 1.1154 0.0024 0.2964 0.060 Uiso 1 1 calc R U . . .
H28B H 1.1944 0.0173 0.2477 0.060 Uiso 1 1 calc R U . . .
H28C H 1.0684 0.0031 0.2148 0.060 Uiso 1 1 calc R U . . .
C29 C 0.98499(10) 0.11085(6) 0.37541(7) 0.0168(2) Uani 1 1 d . . . . .
H29 H 0.9132 0.1201 0.3850 0.020 Uiso 1 1 calc R U . . .
C30 C 1.02132(13) 0.04324(7) 0.40675(8) 0.0275(3) Uani 1 1 d . . . . .
H30A H 0.9709 0.0096 0.3828 0.041 Uiso 1 1 calc R U . . .
H30B H 1.0217 0.0434 0.4554 0.041 Uiso 1 1 calc R U . . .
H30C H 1.0945 0.0337 0.4020 0.041 Uiso 1 1 calc R U . . .
C31 C 1.06310(11) 0.16417(7) 0.41221(7) 0.0215(3) Uani 1 1 d . . . . .
H31A H 1.0357 0.2073 0.3946 0.032 Uiso 1 1 calc R U . . .
H31B H 1.1349 0.1571 0.4040 0.032 Uiso 1 1 calc R U . . .
H31C H 1.0687 0.1622 0.4616 0.032 Uiso 1 1 calc R U . . .
C32 C 0.91627(12) 0.35429(6) 0.13682(7) 0.0201(3) Uani 1 1 d . . . . .
H32A H 0.9839 0.3712 0.1678 0.024 Uiso 1 1 calc R U . . .
H32B H 0.8567 0.3855 0.1368 0.024 Uiso 1 1 calc R U . . .
C33 C 0.93035(14) 0.34527(8) 0.06462(8) 0.0295(3) Uani 1 1 d . . . . .
H33A H 0.9944 0.3698 0.0585 0.035 Uiso 1 1 calc R U . . .
H33B H 0.8652 0.3605 0.0300 0.035 Uiso 1 1 calc R U . . .
C34 C 0.94623(14) 0.27164(8) 0.05834(8) 0.0294(3) Uani 1 1 d . . . . .
H34A H 0.9218 0.2570 0.0100 0.035 Uiso 1 1 calc R U . . .
H34B H 1.0231 0.2591 0.0768 0.035 Uiso 1 1 calc R U . . .
C35 C 0.87528(11) 0.24338(7) 0.10139(7) 0.0195(3) Uani 1 1 d . . . . .
H35A H 0.7984 0.2418 0.0751 0.023 Uiso 1 1 calc R U . . .
H35B H 0.8992 0.1987 0.1175 0.023 Uiso 1 1 calc R U . . .
C36 C 1.10065(10) 0.29184(7) 0.28882(7) 0.0192(3) Uani 1 1 d . U . . .
H36A H 1.1021 0.2935 0.2400 0.023 Uiso 0.594(9) 1 calc R U P A 1
H36B H 1.1206 0.2472 0.3068 0.023 Uiso 0.594(9) 1 calc R U P A 1
H36C H 1.1089 0.3062 0.2435 0.023 Uiso 0.406(9) 1 calc R U P A 2
H36D H 1.1097 0.2437 0.2922 0.023 Uiso 0.406(9) 1 calc R U P A 2
C39 C 1.00690(11) 0.35697(7) 0.35451(8) 0.0242(3) Uani 1 1 d . U . . .
H39A H 0.9633 0.3427 0.3862 0.029 Uiso 0.594(9) 1 calc R U P A 1
H39B H 0.9824 0.4012 0.3371 0.029 Uiso 0.594(9) 1 calc R U P A 1
H39C H 0.9975 0.3349 0.3964 0.029 Uiso 0.406(9) 1 calc R U P A 2
H39D H 0.9542 0.3934 0.3427 0.029 Uiso 0.406(9) 1 calc R U P A 2
O1 O 0.61385(7) 0.35400(4) 0.34859(4) 0.01370(16) Uani 1 1 d . . . . .
O2 O 0.51621(7) 0.33914(4) 0.20744(4) 0.01467(17) Uani 1 1 d . . . . .
O3 O 0.53047(7) 0.23477(4) 0.30007(5) 0.01634(18) Uani 1 1 d . . . . .
O4 O 0.92435(7) 0.18682(4) 0.24960(5) 0.01444(17) Uani 1 1 d . . . . .
O5 O 0.89037(7) 0.28915(4) 0.15900(5) 0.01596(17) Uani 1 1 d . . . . .
O6 O 0.99419(7) 0.31076(4) 0.29752(5) 0.01574(17) Uani 1 1 d . U . . .
Si1 Si 0.61855(3) 0.42328(2) 0.38861(2) 0.01142(7) Uani 1 1 d . . . . .
Si2 Si 0.44759(3) 0.34948(2) 0.12883(2) 0.01355(7) Uani 1 1 d . . . . .
Si3 Si 0.96304(3) 0.11419(2) 0.27889(2) 0.01301(7) Uani 1 1 d . . . . .
Cl1 Cl 0.79729(2) 0.24939(2) 0.35014(2) 0.01354(6) Uani 1 1 d . . . . .
Cl2 Cl 0.76438(2) 0.37001(2) 0.24588(2) 0.01287(6) Uani 1 1 d . . . . .
Cl3 Cl 0.68028(2) 0.22602(2) 0.19352(2) 0.01315(6) Uani 1 1 d . . . . .
Cr1 Cr 0.62878(2) 0.30447(2) 0.27494(2) 0.01032(4) Uani 1 1 d . . . . .
Cr2 Cr 0.85278(2) 0.26523(2) 0.24915(2) 0.01081(5) Uani 1 1 d . . . . .
C37 C 1.1771(5) 0.3437(3) 0.3313(4) 0.0332(13) Uani 0.594(9) 1 d . U P A 1
H37A H 1.2514 0.3262 0.3487 0.040 Uiso 0.594(9) 1 calc R U P A 1
H37B H 1.1801 0.3836 0.3039 0.040 Uiso 0.594(9) 1 calc R U P A 1
C38 C 1.1239(2) 0.3580(2) 0.3904(2) 0.0231(8) Uani 0.594(9) 1 d . U P A 1
H38A H 1.1419 0.3238 0.4263 0.028 Uiso 0.594(9) 1 calc R U P A 1
H38B H 1.1461 0.4013 0.4114 0.028 Uiso 0.594(9) 1 calc R U P A 1
C37A C 1.1823(7) 0.3247(4) 0.3447(4) 0.0224(13) Uani 0.406(9) 1 d . U P A 2
H37C H 1.2448 0.3404 0.3282 0.027 Uiso 0.406(9) 1 calc R U P A 2
H37D H 1.2088 0.2948 0.3840 0.027 Uiso 0.406(9) 1 calc R U P A 2
C38A C 1.1206(4) 0.3809(3) 0.3640(4) 0.0274(12) Uani 0.406(9) 1 d . U P A 2
H38C H 1.1519 0.3938 0.4123 0.033 Uiso 0.406(9) 1 calc R U P A 2
H38D H 1.1225 0.4192 0.3342 0.033 Uiso 0.406(9) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5306(18) . ?
C1 C3 1.5367(17) . ?
C1 Si1 1.8948(13) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.5311(18) . ?
C4 C6 1.5371(18) . ?
C4 Si1 1.8990(13) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5356(19) . ?
C7 C9 1.5368(19) . ?
C7 Si1 1.9024(13) . ?
C7 H7 1.0000 . ?
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 1.521(2) . ?
C10 C12 1.535(2) . ?
C10 Si2 1.9052(13) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5364(19) . ?
C13 C15 1.5365(19) . ?
C13 Si2 1.9051(14) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.520(2) . ?
C16 C17 1.529(2) . ?
C16 Si2 1.9007(14) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O3 1.4552(15) . ?
C19 C20 1.509(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.507(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O3 1.4509(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.5363(19) . ?
C23 C24 1.538(2) . ?
C23 Si3 1.8914(13) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.534(2) . ?
C26 C28 1.539(2) . ?
C26 Si3 1.9006(13) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.5339(18) . ?
C29 C30 1.5394(19) . ?
C29 Si3 1.8951(13) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O5 1.4665(15) . ?
C32 C33 1.5210(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5155(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O5 1.4645(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O6 1.4625(15) . ?
C36 C37A 1.487(10) . ?
C36 C37 1.543(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C39 O6 1.4631(16) . ?
C39 C38 1.484(3) . ?
C39 C38A 1.494(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
O1 Si1 1.6213(9) . ?
O1 Cr1 1.8446(9) . ?
O2 Si2 1.6188(9) . ?
O2 Cr1 1.8507(9) . ?
O3 Cr1 2.0414(9) . ?
O4 Si3 1.6255(9) . ?
O4 Cr2 1.8406(9) . ?
O5 Cr2 2.0506(9) . ?
O6 Cr2 2.0434(9) . ?
Cl1 Cr2 2.3386(4) . ?
Cl1 Cr1 2.5555(4) . ?
Cl2 Cr1 2.3719(4) . ?
Cl2 Cr2 2.4100(4) . ?
Cl3 Cr2 2.3422(4) . ?
Cl3 Cr1 2.4953(4) . ?
C37 C38 1.540(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37A C38A 1.496(11) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 110.02(11) . . ?
C2 C1 Si1 112.46(9) . . ?
C3 C1 Si1 116.18(9) . . ?
C2 C1 H1 105.8 . . ?
C3 C1 H1 105.8 . . ?
Si1 C1 H1 105.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 108.72(11) . . ?
C5 C4 Si1 113.11(9) . . ?
C6 C4 Si1 112.32(9) . . ?
C5 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
Si1 C4 H4 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 109.05(12) . . ?
C8 C7 Si1 113.10(9) . . ?
C9 C7 Si1 115.28(9) . . ?
C8 C7 H7 106.3 . . ?
C9 C7 H7 106.3 . . ?
Si1 C7 H7 106.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.15(14) . . ?
C11 C10 Si2 113.74(10) . . ?
C12 C10 Si2 115.59(10) . . ?
C11 C10 H10 105.5 . . ?
C12 C10 H10 105.5 . . ?
Si2 C10 H10 105.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.59(12) . . ?
C14 C13 Si2 114.21(9) . . ?
C15 C13 Si2 114.18(9) . . ?
C14 C13 H13 106.0 . . ?
C15 C13 H13 106.0 . . ?
Si2 C13 H13 106.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.61(14) . . ?
C18 C16 Si2 114.97(10) . . ?
C17 C16 Si2 114.80(10) . . ?
C18 C16 H16 105.1 . . ?
C17 C16 H16 105.1 . . ?
Si2 C16 H16 105.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 104.29(11) . . ?
O3 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
O3 C19 H19B 110.9 . . ?
C20 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C21 C20 C19 102.46(12) . . ?
C21 C20 H20A 111.3 . . ?
C19 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C20 C21 C22 102.83(12) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
O3 C22 C21 105.10(11) . . ?
O3 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
O3 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C25 C23 C24 109.77(12) . . ?
C25 C23 Si3 111.69(9) . . ?
C24 C23 Si3 112.29(9) . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
Si3 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 109.26(12) . . ?
C27 C26 Si3 114.30(10) . . ?
C28 C26 Si3 113.01(10) . . ?
C27 C26 H26 106.6 . . ?
C28 C26 H26 106.6 . . ?
Si3 C26 H26 106.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 110.25(11) . . ?
C31 C29 Si3 112.38(9) . . ?
C30 C29 Si3 113.87(10) . . ?
C31 C29 H29 106.6 . . ?
C30 C29 H29 106.6 . . ?
Si3 C29 H29 106.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 C33 105.76(11) . . ?
O5 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
O5 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 104.39(12) . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 C33 102.52(12) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
O5 C35 C34 103.46(11) . . ?
O5 C35 H35A 111.1 . . ?
C34 C35 H35A 111.1 . . ?
O5 C35 H35B 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.0 . . ?
O6 C36 C37A 106.4(4) . . ?
O6 C36 C37 103.2(3) . . ?
O6 C36 H36A 111.1 . . ?
C37 C36 H36A 111.1 . . ?
O6 C36 H36B 111.1 . . ?
C37 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
O6 C36 H36C 110.4 . . ?
C37A C36 H36C 110.4 . . ?
O6 C36 H36D 110.4 . . ?
C37A C36 H36D 110.4 . . ?
H36C C36 H36D 108.6 . . ?
O6 C39 C38 106.90(14) . . ?
O6 C39 C38A 102.9(2) . . ?
O6 C39 H39A 110.3 . . ?
C38 C39 H39A 110.3 . . ?
O6 C39 H39B 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
O6 C39 H39C 111.2 . . ?
C38A C39 H39C 111.2 . . ?
O6 C39 H39D 111.2 . . ?
C38A C39 H39D 111.2 . . ?
H39C C39 H39D 109.1 . . ?
Si1 O1 Cr1 151.61(6) . . ?
Si2 O2 Cr1 153.71(6) . . ?
C22 O3 C19 109.97(10) . . ?
C22 O3 Cr1 129.67(8) . . ?
C19 O3 Cr1 118.79(8) . . ?
Si3 O4 Cr2 154.05(6) . . ?
C35 O5 C32 109.35(9) . . ?
C35 O5 Cr2 122.48(7) . . ?
C32 O5 Cr2 127.34(7) . . ?
C36 O6 C39 109.97(9) . . ?
C36 O6 Cr2 123.76(7) . . ?
C39 O6 Cr2 125.28(7) . . ?
O1 Si1 C1 109.95(5) . . ?
O1 Si1 C4 107.81(5) . . ?
C1 Si1 C4 107.19(6) . . ?
O1 Si1 C7 109.48(5) . . ?
C1 Si1 C7 111.23(6) . . ?
C4 Si1 C7 111.10(6) . . ?
O2 Si2 C16 109.49(6) . . ?
O2 Si2 C13 115.94(5) . . ?
C16 Si2 C13 105.79(6) . . ?
O2 Si2 C10 105.81(5) . . ?
C16 Si2 C10 114.15(6) . . ?
C13 Si2 C10 105.88(6) . . ?
O4 Si3 C23 111.64(6) . . ?
O4 Si3 C29 110.99(5) . . ?
C23 Si3 C29 107.46(6) . . ?
O4 Si3 C26 106.87(5) . . ?
C23 Si3 C26 110.64(6) . . ?
C29 Si3 C26 109.24(6) . . ?
Cr2 Cl1 Cr1 79.400(13) . . ?
Cr1 Cl2 Cr2 81.789(13) . . ?
Cr2 Cl3 Cr1 80.589(12) . . ?
O1 Cr1 O2 99.43(4) . . ?
O1 Cr1 O3 89.33(4) . . ?
O2 Cr1 O3 92.20(4) . . ?
O1 Cr1 Cl2 96.81(3) . . ?
O2 Cr1 Cl2 94.64(3) . . ?
O3 Cr1 Cl2 169.94(3) . . ?
O1 Cr1 Cl3 167.95(3) . . ?
O2 Cr1 Cl3 92.61(3) . . ?
O3 Cr1 Cl3 89.73(3) . . ?
Cl2 Cr1 Cl3 82.598(13) . . ?
O1 Cr1 Cl1 90.31(3) . . ?
O2 Cr1 Cl1 169.68(3) . . ?
O3 Cr1 Cl1 91.30(3) . . ?
Cl2 Cr1 Cl1 80.742(14) . . ?
Cl3 Cr1 Cl1 77.700(13) . . ?
O4 Cr2 O6 90.96(4) . . ?
O4 Cr2 O5 89.16(4) . . ?
O6 Cr2 O5 86.54(4) . . ?
O4 Cr2 Cl1 97.67(3) . . ?
O6 Cr2 Cl1 94.08(3) . . ?
O5 Cr2 Cl1 173.12(3) . . ?
O4 Cr2 Cl3 96.28(3) . . ?
O6 Cr2 Cl3 172.75(3) . . ?
O5 Cr2 Cl3 93.30(3) . . ?
Cl1 Cr2 Cl3 85.210(13) . . ?
O4 Cr2 Cl2 177.48(3) . . ?
O6 Cr2 Cl2 87.67(3) . . ?
O5 Cr2 Cl2 88.64(3) . . ?
Cl1 Cr2 Cl2 84.547(12) . . ?
Cl3 Cr2 Cl2 85.087(13) . . ?
C38 C37 C36 102.7(4) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C39 C38 C37 101.8(4) . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.3 . . ?
C36 C37A C38A 103.3(6) . . ?
C36 C37A H37C 111.1 . . ?
C38A C37A H37C 111.1 . . ?
C36 C37A H37D 111.1 . . ?
C38A C37A H37D 111.1 . . ?
H37C C37A H37D 109.1 . . ?
C39 C38A C37A 105.8(5) . . ?
C39 C38A H38C 110.6 . . ?
C37A C38A H38C 110.6 . . ?
C39 C38A H38D 110.6 . . ?
C37A C38A H38D 110.6 . . ?
H38C C38A H38D 108.7 . . ?

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
O3 C19 C20 C21 35.20(15) . . . . ?
C19 C20 C21 C22 -38.52(15) . . . . ?
C20 C21 C22 O3 27.89(16) . . . . ?
O5 C32 C33 C34 -17.23(16) . . . . ?
C32 C33 C34 C35 33.77(16) . . . . ?
C33 C34 C35 O5 -37.75(15) . . . . ?
C21 C22 O3 C19 -6.06(16) . . . . ?
C21 C22 O3 Cr1 159.24(9) . . . . ?
C20 C19 O3 C22 -18.27(16) . . . . ?
C20 C19 O3 Cr1 174.61(9) . . . . ?
C34 C35 O5 C32 28.16(14) . . . . ?
C34 C35 O5 Cr2 -161.61(9) . . . . ?
C33 C32 O5 C35 -6.77(14) . . . . ?
C33 C32 O5 Cr2 -176.40(9) . . . . ?
C37A C36 O6 C39 3.0(3) . . . . ?
C37 C36 O6 C39 -14.9(3) . . . . ?
C37A C36 O6 Cr2 -166.1(3) . . . . ?
C37 C36 O6 Cr2 176.0(3) . . . . ?
C38 C39 O6 C36 -10.2(3) . . . . ?
C38A C39 O6 C36 17.7(3) . . . . ?
C38 C39 O6 Cr2 158.7(2) . . . . ?
C38A C39 O6 Cr2 -173.4(3) . . . . ?
Cr1 O1 Si1 C1 55.36(13) . . . . ?
Cr1 O1 Si1 C4 171.90(11) . . . . ?
Cr1 O1 Si1 C7 -67.13(13) . . . . ?
C2 C1 Si1 O1 -64.92(10) . . . . ?
C3 C1 Si1 O1 167.04(9) . . . . ?
C2 C1 Si1 C4 178.15(9) . . . . ?
C3 C1 Si1 C4 50.12(11) . . . . ?
C2 C1 Si1 C7 56.53(11) . . . . ?
C3 C1 Si1 C7 -71.51(11) . . . . ?
C5 C4 Si1 O1 47.43(11) . . . . ?
C6 C4 Si1 O1 -76.10(10) . . . . ?
C5 C4 Si1 C1 165.76(9) . . . . ?
C6 C4 Si1 C1 42.23(10) . . . . ?
C5 C4 Si1 C7 -72.53(11) . . . . ?
C6 C4 Si1 C7 163.94(9) . . . . ?
Cr1 O2 Si2 C16 57.54(14) . . . . ?
Cr1 O2 Si2 C13 -62.01(15) . . . . ?
Cr1 O2 Si2 C10 -179.01(12) . . . . ?
Cr2 O4 Si3 C23 86.42(14) . . . . ?
Cr2 O4 Si3 C29 -33.44(15) . . . . ?
Cr2 O4 Si3 C26 -152.47(13) . . . . ?
C25 C23 Si3 O4 -73.42(10) . . . . ?
C24 C23 Si3 O4 50.39(12) . . . . ?
C25 C23 Si3 C29 48.51(11) . . . . ?
C24 C23 Si3 C29 172.31(10) . . . . ?
C25 C23 Si3 C26 167.70(9) . . . . ?
C24 C23 Si3 C26 -68.50(12) . . . . ?
C31 C29 Si3 O4 -54.00(10) . . . . ?
C30 C29 Si3 O4 179.73(9) . . . . ?
C31 C29 Si3 C23 -176.33(9) . . . . ?
C30 C29 Si3 C23 57.40(11) . . . . ?
C31 C29 Si3 C26 63.59(11) . . . . ?
C30 C29 Si3 C26 -62.69(11) . . . . ?
Si1 O1 Cr1 O2 -66.47(12) . . . . ?
Si1 O1 Cr1 O3 -158.59(12) . . . . ?
Si1 O1 Cr1 Cl2 29.40(12) . . . . ?
Si1 O1 Cr1 Cl3 115.83(14) . . . . ?
Si1 O1 Cr1 Cl1 110.11(12) . . . . ?
Si2 O2 Cr1 O1 169.21(13) . . . . ?
Si2 O2 Cr1 O3 -101.10(13) . . . . ?
Si2 O2 Cr1 Cl2 71.51(13) . . . . ?
Si2 O2 Cr1 Cl3 -11.27(13) . . . . ?
Si2 O2 Cr1 Cl1 8.6(3) . . . . ?
Si3 O4 Cr2 O6 100.02(13) . . . . ?
Si3 O4 Cr2 O5 -173.45(13) . . . . ?
Si3 O4 Cr2 Cl1 5.77(13) . . . . ?
Si3 O4 Cr2 Cl3 -80.22(13) . . . . ?
O6 C36 C37 C38 33.2(5) . . . . ?
O6 C39 C38 C37 30.7(5) . . . . ?
C36 C37 C38 C39 -39.1(6) . . . . ?
O6 C36 C37A C38A -22.5(6) . . . . ?
O6 C39 C38A C37A -31.7(6) . . . . ?
C36 C37A C38A C39 33.8(7) . . . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.057



_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_7_mo_ST239_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2149141'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H120 Cr4 O8 Si8'
_chemical_formula_weight         1258.15

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'
Cr Cr 0.3209 0.6236 '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      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                   25.353(3)
_cell_length_b                   12.0914(15)
_cell_length_c                   24.967(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.114(2)
_cell_angle_gamma                90
_cell_volume                     6872.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5751
_cell_measurement_theta_min      2.275
_cell_measurement_theta_max      26.44

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   0.6236
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48774
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         27.181
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7624
_reflns_number_gt                5628
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+9.9134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7624
_refine_ls_number_parameters     342
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
C1 C 0.45435(13) 0.7892(3) 0.41084(13) 0.0292(7) Uani 1 1 d . . . . .
H1A H 0.4211 0.7379 0.4019 0.035 Uiso 1 1 calc R U . . .
H1AB H 0.4893 0.7439 0.4177 0.035 Uiso 1 1 calc R U . . .
C2 C 0.46646(16) 0.8512(3) 0.46898(15) 0.0422(9) Uani 1 1 d . . . . .
H2A H 0.4999 0.9011 0.4791 0.063 Uiso 1 1 calc R U . . .
H2B H 0.4755 0.7977 0.5013 0.063 Uiso 1 1 calc R U . . .
H2C H 0.4317 0.8942 0.4635 0.063 Uiso 1 1 calc R U . . .
C3 C 0.48134(12) 1.0084(2) 0.36688(13) 0.0232(6) Uani 1 1 d . . . . .
H3A H 0.4714 1.0481 0.3959 0.028 Uiso 1 1 calc R U . . .
H3AB H 0.5234 0.9882 0.3874 0.028 Uiso 1 1 calc R U . . .
C4 C 0.47195(14) 1.0867(3) 0.31520(15) 0.0344(8) Uani 1 1 d . . . . .
H4A H 0.4821 1.0486 0.2864 0.052 Uiso 1 1 calc R U . . .
H4B H 0.4970 1.1521 0.3306 0.052 Uiso 1 1 calc R U . . .
H4C H 0.4307 1.1097 0.2955 0.052 Uiso 1 1 calc R U . . .
C5 C 0.35700(12) 0.9190(2) 0.30838(13) 0.0252(6) Uani 1 1 d . . . . .
H5A H 0.3480 0.9583 0.2705 0.030 Uiso 1 1 calc R U . . .
H5AB H 0.3330 0.8507 0.2984 0.030 Uiso 1 1 calc R U . . .
C6 C 0.33825(14) 0.9925(3) 0.34698(16) 0.0407(9) Uani 1 1 d . . . . .
H6A H 0.3631 1.0587 0.3592 0.061 Uiso 1 1 calc R U . . .
H6B H 0.3425 0.9514 0.3825 0.061 Uiso 1 1 calc R U . . .
H6C H 0.2971 1.0145 0.3240 0.061 Uiso 1 1 calc R U . . .
C7 C 0.32393(11) 0.7674(2) 0.16504(12) 0.0207(6) Uani 1 1 d . . . . .
H7A H 0.3371 0.6896 0.1680 0.025 Uiso 1 1 calc R U . . .
H7AB H 0.3351 0.7936 0.2062 0.025 Uiso 1 1 calc R U . . .
C8 C 0.25693(12) 0.7679(3) 0.13192(14) 0.0295(7) Uani 1 1 d . . . . .
H8A H 0.2422 0.8422 0.1336 0.044 Uiso 1 1 calc R U . . .
H8B H 0.2410 0.7149 0.1507 0.044 Uiso 1 1 calc R U . . .
H8C H 0.2446 0.7470 0.0902 0.044 Uiso 1 1 calc R U . . .
C9 C 0.36779(12) 1.0012(2) 0.15077(13) 0.0226(6) Uani 1 1 d . . . . .
H9A H 0.3815 1.0106 0.1942 0.027 Uiso 1 1 calc R U . . .
H9AB H 0.3971 1.0371 0.1403 0.027 Uiso 1 1 calc R U . . .
C10 C 0.30965(12) 1.0626(2) 0.11863(15) 0.0311(7) Uani 1 1 d . . . . .
H10A H 0.2971 1.0598 0.0755 0.047 Uiso 1 1 calc R U . . .
H10B H 0.3147 1.1398 0.1318 0.047 Uiso 1 1 calc R U . . .
H10C H 0.2798 1.0275 0.1279 0.047 Uiso 1 1 calc R U . . .
C11 C 0.33413(11) 0.8286(2) 0.05177(12) 0.0213(6) Uani 1 1 d . . . . .
H11A H 0.3311 0.7481 0.0438 0.026 Uiso 1 1 calc R U . . .
H11B H 0.2937 0.8587 0.0339 0.026 Uiso 1 1 calc R U . . .
C12 C 0.36733(13) 0.8808(3) 0.01970(13) 0.0333(7) Uani 1 1 d . . . . .
H12A H 0.3454 0.8683 -0.0233 0.050 Uiso 1 1 calc R U . . .
H12B H 0.4063 0.8470 0.0342 0.050 Uiso 1 1 calc R U . . .
H12C H 0.3715 0.9605 0.0277 0.050 Uiso 1 1 calc R U . . .
C13 C 0.56801(13) 0.4587(3) 0.10989(14) 0.0397(9) Uani 1 1 d . U . . .
H13A H 0.5247 0.4653 0.0906 0.048 Uiso 0.682(16) 1 calc R U P A 1
H13B H 0.5836 0.5142 0.0914 0.048 Uiso 0.682(16) 1 calc R U P A 1
H13C H 0.5352 0.5112 0.0898 0.048 Uiso 0.318(16) 1 calc R U P A 2
H13D H 0.5996 0.4839 0.0997 0.048 Uiso 0.318(16) 1 calc R U P A 2
C15 C 0.61285(13) 0.3619(2) 0.23670(15) 0.0306(7) Uani 1 1 d . U . . .
H15A H 0.6106 0.3806 0.2742 0.037 Uiso 0.73(5) 1 calc R U P B 1
H15B H 0.5803 0.3098 0.2148 0.037 Uiso 0.73(5) 1 calc R U P B 1
H15C H 0.6220 0.3795 0.2786 0.037 Uiso 0.27(5) 1 calc R U P B 2
H15D H 0.5785 0.3118 0.2206 0.037 Uiso 0.27(5) 1 calc R U P B 2
C17 C 0.66264(12) 0.5815(2) 0.21705(13) 0.0249(6) Uani 1 1 d . . . . .
H17A H 0.6493 0.6591 0.2073 0.030 Uiso 1 1 calc R U . . .
H17B H 0.6839 0.5760 0.2610 0.030 Uiso 1 1 calc R U . . .
C18 C 0.70655(14) 0.5573(3) 0.19116(16) 0.0450(10) Uani 1 1 d . . . . .
H18A H 0.6868 0.5659 0.1477 0.067 Uiso 1 1 calc R U . . .
H18B H 0.7212 0.4814 0.2012 0.067 Uiso 1 1 calc R U . . .
H18C H 0.7396 0.6091 0.2081 0.067 Uiso 1 1 calc R U . . .
C19 C 0.58279(12) 0.3356(2) 0.37733(13) 0.0251(6) Uani 1 1 d . . . . .
H19A H 0.5393 0.3366 0.3573 0.030 Uiso 1 1 calc R U . . .
H19B H 0.5961 0.2990 0.3499 0.030 Uiso 1 1 calc R U . . .
C20 C 0.60254(14) 0.2646(3) 0.43379(14) 0.0331(7) Uani 1 1 d . . . . .
H20A H 0.5832 0.1923 0.4234 0.050 Uiso 1 1 calc R U . . .
H20B H 0.5918 0.3016 0.4625 0.050 Uiso 1 1 calc R U . . .
H20C H 0.6452 0.2545 0.4515 0.050 Uiso 1 1 calc R U . . .
C21 C 0.68743(11) 0.4908(2) 0.39839(13) 0.0219(6) Uani 1 1 d . . . . .
H21A H 0.6862 0.4977 0.3583 0.026 Uiso 1 1 calc R U . . .
H21B H 0.7050 0.5598 0.4203 0.026 Uiso 1 1 calc R U . . .
C22 C 0.72910(12) 0.3952(3) 0.43081(15) 0.0316(7) Uani 1 1 d . . . . .
H22A H 0.7143 0.3266 0.4082 0.047 Uiso 1 1 calc R U . . .
H22B H 0.7312 0.3866 0.4707 0.047 Uiso 1 1 calc R U . . .
H22C H 0.7683 0.4113 0.4343 0.047 Uiso 1 1 calc R U . . .
C23 C 0.60468(12) 0.5415(3) 0.45581(13) 0.0261(6) Uani 1 1 d . . . . .
H23A H 0.5976 0.6221 0.4498 0.031 Uiso 1 1 calc R U . . .
H23B H 0.5701 0.5085 0.4583 0.031 Uiso 1 1 calc R U . . .
C24 C 0.65866(13) 0.5232(3) 0.51562(14) 0.0354(8) Uani 1 1 d . . . . .
H24A H 0.6640 0.4439 0.5243 0.053 Uiso 1 1 calc R U . . .
H24B H 0.6529 0.5611 0.5474 0.053 Uiso 1 1 calc R U . . .
H24C H 0.6936 0.5530 0.5134 0.053 Uiso 1 1 calc R U . . .
Cr1 Cr 0.5000 0.83129(5) 0.2500 0.01410(13) Uani 1 2 d S T P . .
Cr2 Cr 0.48823(2) 0.68163(3) 0.17427(2) 0.01587(11) Uani 1 1 d . . . . .
Cr3 Cr 0.5000 0.53261(5) 0.2500 0.01422(13) Uani 1 2 d S T P . .
O1 O 0.45280(7) 0.80762(14) 0.29644(8) 0.0171(4) Uani 1 1 d . . . . .
O2 O 0.43538(7) 0.80795(14) 0.16776(8) 0.0179(4) Uani 1 1 d . . . . .
O3 O 0.54486(7) 0.55596(15) 0.20240(8) 0.0189(4) Uani 1 1 d . . . . .
O4 O 0.56706(7) 0.55717(15) 0.33083(8) 0.0189(4) Uani 1 1 d . . . . .
Si1 Si 0.43674(3) 0.87883(6) 0.34345(3) 0.01812(17) Uani 1 1 d . . . . .
Si2 Si 0.36666(3) 0.84979(6) 0.13460(3) 0.01642(16) Uani 1 1 d . . . . .
Si3 Si 0.59633(3) 0.49152(6) 0.19147(3) 0.01928(17) Uani 1 1 d . . . . .
Si4 Si 0.60970(3) 0.48282(6) 0.38850(3) 0.01791(17) Uani 1 1 d . . . . .
C14 C 0.5854(4) 0.3387(4) 0.0972(3) 0.0360(18) Uani 0.682(16) 1 d . U P A 1
H14A H 0.5689 0.3266 0.0541 0.054 Uiso 0.682(16) 1 calc R U P A 1
H14B H 0.5698 0.2831 0.1150 0.054 Uiso 0.682(16) 1 calc R U P A 1
H14C H 0.6283 0.3323 0.1148 0.054 Uiso 0.682(16) 1 calc R U P A 1
C16 C 0.6693(4) 0.2985(9) 0.2539(8) 0.037(2) Uani 0.73(5) 1 d . U P B 1
H16A H 0.6712 0.2712 0.2178 0.056 Uiso 0.73(5) 1 calc R U P B 1
H16B H 0.6706 0.2357 0.2793 0.056 Uiso 0.73(5) 1 calc R U P B 1
H16C H 0.7028 0.3473 0.2758 0.056 Uiso 0.73(5) 1 calc R U P B 1
C14A C 0.5494(9) 0.3665(12) 0.0803(6) 0.045(4) Uani 0.318(16) 1 d . U P A 2
H14D H 0.5805 0.3105 0.0964 0.068 Uiso 0.318(16) 1 calc R U P A 2
H14E H 0.5392 0.3792 0.0381 0.068 Uiso 0.318(16) 1 calc R U P A 2
H14F H 0.5147 0.3405 0.0842 0.068 Uiso 0.318(16) 1 calc R U P A 2
C16A C 0.6698(12) 0.302(2) 0.2334(19) 0.033(5) Uani 0.27(5) 1 d . U P B 2
H16D H 0.6638 0.2999 0.1918 0.050 Uiso 0.27(5) 1 calc R U P B 2
H16E H 0.6739 0.2265 0.2489 0.050 Uiso 0.27(5) 1 calc R U P B 2
H16F H 0.7054 0.3442 0.2574 0.050 Uiso 0.27(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.539(4) . ?
C1 Si1 1.882(3) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.532(4) . ?
C3 Si1 1.869(3) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.533(4) . ?
C5 Si1 1.879(3) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.527(4) . ?
C7 Si2 1.862(3) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.525(4) . ?
C9 Si2 1.873(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.530(4) . ?
C11 Si2 1.876(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14A 1.306(12) . ?
C13 C14 1.589(7) . ?
C13 Si3 1.880(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C15 C16 1.511(9) . ?
C15 C16A 1.65(2) . ?
C15 Si3 1.868(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C17 C18 1.542(4) . ?
C17 Si3 1.864(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(4) . ?
C19 Si4 1.883(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.534(4) . ?
C21 Si4 1.878(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.534(4) . ?
C23 Si4 1.880(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cr1 O2 2.0046(17) . ?
Cr1 O2 2.0047(17) 2_655 ?
Cr1 O1 2.0199(17) . ?
Cr1 O1 2.0199(17) 2_655 ?
Cr1 Cr2 2.5381(6) . ?
Cr1 Cr2 2.5381(6) 2_655 ?
Cr2 O2 1.9907(17) . ?
Cr2 O3 1.9940(18) . ?
Cr2 O4 2.0221(18) 2_655 ?
Cr2 O1 2.0318(18) 2_655 ?
Cr2 Cr3 2.5325(6) . ?
Cr3 O3 1.9939(17) . ?
Cr3 O3 1.9940(17) 2_655 ?
Cr3 O4 2.0077(18) . ?
Cr3 O4 2.0077(17) 2_655 ?
Cr3 Cr2 2.5325(6) 2_655 ?
O1 Si1 1.6448(19) . ?
O1 Cr2 2.0319(18) 2_655 ?
O2 Si2 1.6453(18) . ?
O3 Si3 1.6425(18) . ?
O4 Si4 1.6370(19) . ?
O4 Cr2 2.0221(18) 2_655 ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 115.7(2) . . ?
C2 C1 H1A 108.4 . . ?
Si1 C1 H1A 108.4 . . ?
C2 C1 H1AB 108.4 . . ?
Si1 C1 H1AB 108.4 . . ?
H1A C1 H1AB 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 114.0(2) . . ?
C4 C3 H3A 108.8 . . ?
Si1 C3 H3A 108.8 . . ?
C4 C3 H3AB 108.8 . . ?
Si1 C3 H3AB 108.8 . . ?
H3A C3 H3AB 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 115.1(2) . . ?
C6 C5 H5A 108.5 . . ?
Si1 C5 H5A 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
Si1 C5 H5AB 108.5 . . ?
H5A C5 H5AB 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si2 119.0(2) . . ?
C8 C7 H7A 107.6 . . ?
Si2 C7 H7A 107.6 . . ?
C8 C7 H7AB 107.6 . . ?
Si2 C7 H7AB 107.6 . . ?
H7A C7 H7AB 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si2 116.3(2) . . ?
C10 C9 H9A 108.2 . . ?
Si2 C9 H9A 108.2 . . ?
C10 C9 H9AB 108.2 . . ?
Si2 C9 H9AB 108.2 . . ?
H9A C9 H9AB 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si2 116.40(19) . . ?
C12 C11 H11A 108.2 . . ?
Si2 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
Si2 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14A C13 Si3 131.6(7) . . ?
C14 C13 Si3 113.7(3) . . ?
C14 C13 H13A 108.8 . . ?
Si3 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
Si3 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14A C13 H13C 104.4 . . ?
Si3 C13 H13C 104.4 . . ?
C14A C13 H13D 104.4 . . ?
Si3 C13 H13D 104.4 . . ?
H13C C13 H13D 105.6 . . ?
C16 C15 Si3 122.0(7) . . ?
C16A C15 Si3 107.8(13) . . ?
C16 C15 H15A 106.8 . . ?
Si3 C15 H15A 106.8 . . ?
C16 C15 H15B 106.8 . . ?
Si3 C15 H15B 106.8 . . ?
H15A C15 H15B 106.7 . . ?
C16A C15 H15C 110.1 . . ?
Si3 C15 H15C 110.1 . . ?
C16A C15 H15D 110.1 . . ?
Si3 C15 H15D 110.1 . . ?
H15C C15 H15D 108.5 . . ?
C18 C17 Si3 117.0(2) . . ?
C18 C17 H17A 108.0 . . ?
Si3 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
Si3 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si4 116.3(2) . . ?
C20 C19 H19A 108.2 . . ?
Si4 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
Si4 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si4 118.0(2) . . ?
C22 C21 H21A 107.8 . . ?
Si4 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
Si4 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si4 115.7(2) . . ?
C24 C23 H23A 108.4 . . ?
Si4 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
Si4 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 Cr1 O2 163.81(10) . 2_655 ?
O2 Cr1 O1 98.30(7) . . ?
O2 Cr1 O1 79.38(7) 2_655 . ?
O2 Cr1 O1 79.38(7) . 2_655 ?
O2 Cr1 O1 98.31(7) 2_655 2_655 ?
O1 Cr1 O1 163.70(10) . 2_655 ?
O2 Cr1 Cr2 50.32(5) . . ?
O2 Cr1 Cr2 115.96(6) 2_655 . ?
O1 Cr1 Cr2 114.93(5) . . ?
O1 Cr1 Cr2 51.42(5) 2_655 . ?
O2 Cr1 Cr2 115.96(6) . 2_655 ?
O2 Cr1 Cr2 50.32(5) 2_655 2_655 ?
O1 Cr1 Cr2 51.42(5) . 2_655 ?
O1 Cr1 Cr2 114.93(5) 2_655 2_655 ?
Cr2 Cr1 Cr2 89.04(3) . 2_655 ?
O2 Cr2 O3 165.44(8) . . ?
O2 Cr2 O4 98.21(7) . 2_655 ?
O3 Cr2 O4 80.02(7) . 2_655 ?
O2 Cr2 O1 79.42(7) . 2_655 ?
O3 Cr2 O1 98.22(7) . 2_655 ?
O4 Cr2 O1 163.86(8) 2_655 2_655 ?
O2 Cr2 Cr3 117.44(6) . . ?
O3 Cr2 Cr3 50.57(5) . . ?
O4 Cr2 Cr3 50.81(5) 2_655 . ?
O1 Cr2 Cr3 116.01(5) 2_655 . ?
O2 Cr2 Cr1 50.80(5) . . ?
O3 Cr2 Cr1 116.78(6) . . ?
O4 Cr2 Cr1 115.37(6) 2_655 . ?
O1 Cr2 Cr1 51.00(5) 2_655 . ?
Cr3 Cr2 Cr1 90.83(2) . . ?
O3 Cr3 O3 163.72(11) . 2_655 ?
O3 Cr3 O4 97.20(7) . . ?
O3 Cr3 O4 80.38(7) 2_655 . ?
O3 Cr3 O4 80.38(7) . 2_655 ?
O3 Cr3 O4 97.20(7) 2_655 2_655 ?
O4 Cr3 O4 162.99(11) . 2_655 ?
O3 Cr3 Cr2 115.70(6) . 2_655 ?
O3 Cr3 Cr2 50.58(5) 2_655 2_655 ?
O4 Cr3 Cr2 51.32(5) . 2_655 ?
O4 Cr3 Cr2 114.49(6) 2_655 2_655 ?
O3 Cr3 Cr2 50.58(5) . . ?
O3 Cr3 Cr2 115.69(6) 2_655 . ?
O4 Cr3 Cr2 114.49(6) . . ?
O4 Cr3 Cr2 51.32(5) 2_655 . ?
Cr2 Cr3 Cr2 89.29(3) 2_655 . ?
Si1 O1 Cr1 136.95(11) . . ?
Si1 O1 Cr2 120.65(10) . 2_655 ?
Cr1 O1 Cr2 77.57(6) . 2_655 ?
Si2 O2 Cr2 143.38(11) . . ?
Si2 O2 Cr1 132.78(11) . . ?
Cr2 O2 Cr1 78.88(6) . . ?
Si3 O3 Cr3 137.32(11) . . ?
Si3 O3 Cr2 143.57(11) . . ?
Cr3 O3 Cr2 78.85(6) . . ?
Si4 O4 Cr3 137.91(11) . . ?
Si4 O4 Cr2 129.43(11) . 2_655 ?
Cr3 O4 Cr2 77.87(6) . 2_655 ?
O1 Si1 C3 110.87(11) . . ?
O1 Si1 C5 110.88(11) . . ?
C3 Si1 C5 107.93(13) . . ?
O1 Si1 C1 107.50(12) . . ?
C3 Si1 C1 109.27(13) . . ?
C5 Si1 C1 110.40(14) . . ?
O2 Si2 C7 107.92(11) . . ?
O2 Si2 C9 106.25(11) . . ?
C7 Si2 C9 113.04(13) . . ?
O2 Si2 C11 111.53(11) . . ?
C7 Si2 C11 108.94(12) . . ?
C9 Si2 C11 109.17(13) . . ?
O3 Si3 C17 109.20(12) . . ?
O3 Si3 C15 106.31(12) . . ?
C17 Si3 C15 110.75(14) . . ?
O3 Si3 C13 109.12(12) . . ?
C17 Si3 C13 110.55(15) . . ?
C15 Si3 C13 110.79(16) . . ?
O4 Si4 C21 109.65(11) . . ?
O4 Si4 C23 107.49(12) . . ?
C21 Si4 C23 110.08(13) . . ?
O4 Si4 C19 109.45(11) . . ?
C21 Si4 C19 111.02(13) . . ?
C23 Si4 C19 109.07(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

_refine_diff_density_max         1.475
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.082



_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_6_mo_st011_0m
_database_code_depnum_ccdc_archive 'CCDC 2149144'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H106 Cr3 O8 Si6'
_chemical_formula_weight         1087.82

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'
Cr Cr 0.3209 0.6236 '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                   11.4293(5)
_cell_length_b                   12.4998(6)
_cell_length_c                   12.9835(6)
_cell_angle_alpha                62.2170(10)
_cell_angle_beta                 67.7320(10)
_cell_angle_gamma                89.9490(10)
_cell_volume                     1483.26(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    266
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      28.63

_exptl_crystal_description       plate
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             590
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54868
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         27.877
_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             7062
_reflns_number_gt                6198
_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0408P)²+0.6871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7062
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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
C1 C 0.48842(14) 0.30863(13) 0.60305(14) 0.0189(3) Uani 1 1 d . . . . .
H1A H 0.5667 0.3468 0.5201 0.023 Uiso 1 1 calc R U . . .
H1B H 0.4138 0.3345 0.5838 0.023 Uiso 1 1 calc R U . . .
C2 C 0.50355(16) 0.36059(15) 0.68468(16) 0.0248(3) Uani 1 1 d . . . . .
H2A H 0.5744 0.3325 0.7083 0.037 Uiso 1 1 calc R U . . .
H2B H 0.4229 0.3312 0.7630 0.037 Uiso 1 1 calc R U . . .
H2C H 0.5230 0.4513 0.6349 0.037 Uiso 1 1 calc R U . . .
C3 C 0.33009(14) 0.05891(14) 0.84470(13) 0.0175(3) Uani 1 1 d . . . . .
H3A H 0.2638 0.1098 0.8465 0.021 Uiso 1 1 calc R U . . .
H3B H 0.2888 -0.0223 0.8649 0.021 Uiso 1 1 calc R U . . .
C4 C 0.37195(16) 0.03810(16) 0.95048(15) 0.0247(3) Uani 1 1 d . . . . .
H4A H 0.4348 -0.0154 0.9525 0.037 Uiso 1 1 calc R U . . .
H4B H 0.2961 -0.0015 1.0340 0.037 Uiso 1 1 calc R U . . .
H4C H 0.4117 0.1179 0.9326 0.037 Uiso 1 1 calc R U . . .
C5 C 0.61808(14) 0.08830(14) 0.68409(14) 0.0181(3) Uani 1 1 d . . . . .
H5A H 0.6409 0.1155 0.7358 0.022 Uiso 1 1 calc R U . . .
H5B H 0.6025 -0.0032 0.7291 0.022 Uiso 1 1 calc R U . . .
C6 C 0.73339(14) 0.14067(15) 0.55193(15) 0.0235(3) Uani 1 1 d . . . . .
H6A H 0.7146 0.1090 0.5023 0.035 Uiso 1 1 calc R U . . .
H6B H 0.8108 0.1152 0.5634 0.035 Uiso 1 1 calc R U . . .
H6C H 0.7485 0.2313 0.5056 0.035 Uiso 1 1 calc R U . . .
C7 C 0.60736(15) 0.40558(14) 0.20921(14) 0.0200(3) Uani 1 1 d . . . . .
H7A H 0.5272 0.4308 0.2025 0.024 Uiso 1 1 calc R U . . .
H7B H 0.6025 0.3940 0.2916 0.024 Uiso 1 1 calc R U . . .
C8 C 0.72308(17) 0.51117(15) 0.09851(16) 0.0273(3) Uani 1 1 d . . . . .
H8A H 0.7283 0.5248 0.0160 0.041 Uiso 1 1 calc R U . . .
H8B H 0.8029 0.4892 0.1060 0.041 Uiso 1 1 calc R U . . .
H8C H 0.7120 0.5870 0.1027 0.041 Uiso 1 1 calc R U . . .
C9 C 0.60286(15) 0.26823(14) 0.06681(14) 0.0192(3) Uani 1 1 d . . . . .
H9A H 0.6789 0.3315 -0.0094 0.023 Uiso 1 1 calc R U . . .
H9B H 0.6109 0.1885 0.0687 0.023 Uiso 1 1 calc R U . . .
C10 C 0.48140(17) 0.30334(16) 0.04720(16) 0.0270(3) Uani 1 1 d . . . . .
H10A H 0.4705 0.3814 0.0466 0.040 Uiso 1 1 calc R U . . .
H10B H 0.4055 0.2379 0.1176 0.040 Uiso 1 1 calc R U . . .
H10C H 0.4905 0.3132 -0.0351 0.040 Uiso 1 1 calc R U . . .
C11 C 0.77052(14) 0.21047(15) 0.21307(14) 0.0212(3) Uani 1 1 d . . . . .
H11A H 0.7954 0.2399 0.2622 0.025 Uiso 1 1 calc R U . . .
H11B H 0.7571 0.1191 0.2591 0.025 Uiso 1 1 calc R U . . .
C12 C 0.88428(15) 0.26231(16) 0.07923(15) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.8650 0.2273 0.0324 0.042 Uiso 1 1 calc R U . . .
H12B H 0.9631 0.2400 0.0891 0.042 Uiso 1 1 calc R U . . .
H12C H 0.8971 0.3527 0.0310 0.042 Uiso 1 1 calc R U . . .
C13 C -0.00240(15) 0.07500(14) 0.82341(15) 0.0218(3) Uani 1 1 d . . . . .
H13A H 0.0562 0.0336 0.8621 0.026 Uiso 1 1 calc R U . . .
H13B H -0.0752 0.0828 0.8899 0.026 Uiso 1 1 calc R U . . .
C14 C -0.05591(17) -0.00642(16) 0.78579(18) 0.0297(4) Uani 1 1 d . . . . .
H14A H -0.1156 0.0329 0.7492 0.045 Uiso 1 1 calc R U . . .
H14B H -0.1021 -0.0877 0.8623 0.045 Uiso 1 1 calc R U . . .
H14C H 0.0157 -0.0166 0.7217 0.045 Uiso 1 1 calc R U . . .
C15 C 0.13097(15) 0.32973(14) 0.74746(15) 0.0207(3) Uani 1 1 d . . . . .
H15A H 0.0521 0.3225 0.8197 0.025 Uiso 1 1 calc R U . . .
H15B H 0.1946 0.2954 0.7818 0.025 Uiso 1 1 calc R U . . .
C16 C 0.18732(16) 0.46705(15) 0.64586(17) 0.0265(3) Uani 1 1 d . . . . .
H16A H 0.2664 0.4754 0.5746 0.040 Uiso 1 1 calc R U . . .
H16B H 0.2078 0.5110 0.6848 0.040 Uiso 1 1 calc R U . . .
H16C H 0.1238 0.5026 0.6132 0.040 Uiso 1 1 calc R U . . .
C17 C -0.02813(14) 0.30939(14) 0.61590(15) 0.0203(3) Uani 1 1 d . . . . .
H17A H 0.0183 0.3925 0.5403 0.024 Uiso 1 1 calc R U . . .
H17B H -0.0563 0.2596 0.5851 0.024 Uiso 1 1 calc R U . . .
C18 C -0.14862(15) 0.32324(16) 0.71029(18) 0.0294(4) Uani 1 1 d . . . . .
H18A H -0.1222 0.3722 0.7418 0.044 Uiso 1 1 calc R U . . .
H18B H -0.1986 0.2412 0.7831 0.044 Uiso 1 1 calc R U . . .
H18C H -0.2021 0.3652 0.6663 0.044 Uiso 1 1 calc R U . . .
C19 C 0.23721(15) 0.38496(14) 0.29016(15) 0.0213(3) Uani 1 1 d . . . . .
H19A H 0.3079 0.4467 0.2067 0.026 Uiso 1 1 calc R U . . .
H19B H 0.2253 0.4110 0.3541 0.026 Uiso 1 1 calc R U . . .
C20 C 0.11220(15) 0.37365(15) 0.27581(15) 0.0234(3) Uani 1 1 d . . . . .
H20A H 0.1161 0.4465 0.1967 0.028 Uiso 1 1 calc R U . . .
H20B H 0.0368 0.3658 0.3511 0.028 Uiso 1 1 calc R U . . .
C21 C 0.10395(16) 0.25595(15) 0.26780(16) 0.0236(3) Uani 1 1 d . . . . .
H21A H 0.0131 0.2169 0.2986 0.028 Uiso 1 1 calc R U . . .
H21B H 0.1547 0.2730 0.1788 0.028 Uiso 1 1 calc R U . . .
C22 C 0.16259(15) 0.17597(14) 0.35681(16) 0.0231(3) Uani 1 1 d . . . . .
H22A H 0.0978 0.1347 0.4479 0.028 Uiso 1 1 calc R U . . .
H22B H 0.1958 0.1120 0.3360 0.028 Uiso 1 1 calc R U . . .
O1 O 0.42919(9) 0.09865(9) 0.58506(9) 0.0152(2) Uani 1 1 d . . . . .
O2 O 0.49111(9) 0.14874(9) 0.34890(9) 0.01492(19) Uani 1 1 d . . . . .
O3 O 0.21347(10) 0.23054(10) 0.57635(10) 0.0210(2) Uani 1 1 d . . . . .
O4 O 0.26760(10) 0.26188(9) 0.33370(10) 0.0177(2) Uani 1 1 d . . . . .
Si1 Si 0.46370(4) 0.13637(4) 0.67741(4) 0.01392(8) Uani 1 1 d . . . . .
Si2 Si 0.61167(4) 0.25260(4) 0.21465(4) 0.01506(9) Uani 1 1 d . . . . .
Si3 Si 0.08847(4) 0.23447(4) 0.68436(4) 0.01524(9) Uani 1 1 d . . . . .
Cr1 Cr 0.34707(2) 0.18954(2) 0.46719(2) 0.01325(6) Uani 1 1 d . . . . .
Cr2 Cr 0.5000 0.0000 0.5000 0.01209(7) Uani 1 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.535(2) . ?
C1 Si1 1.8721(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.532(2) . ?
C3 Si1 1.8749(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.533(2) . ?
C5 Si1 1.8835(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.533(2) . ?
C7 Si2 1.8816(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(2) . ?
C9 Si2 1.8787(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.539(2) . ?
C11 Si2 1.8853(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(2) . ?
C13 Si3 1.8812(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.532(2) . ?
C15 Si3 1.8808(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.532(2) . ?
C17 Si3 1.8875(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O4 1.4643(17) . ?
C19 C20 1.524(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.528(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O4 1.4535(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1 Si1 1.6435(10) . ?
O1 Cr1 1.9948(10) . ?
O1 Cr2 1.9964(9) . ?
O2 Si2 1.6418(10) . ?
O2 Cr2 2.0165(9) . ?
O2 Cr1 2.0350(10) . ?
O3 Si3 1.5986(11) . ?
O3 Cr1 1.9076(10) . ?
O4 Cr1 2.0921(10) . ?
Cr1 Cr2 2.9096(2) . ?
Cr2 O1 1.9965(9) 2_656 ?
Cr2 O2 2.0165(9) 2_656 ?
Cr2 Cr1 2.9096(2) 2_656 ?

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
C2 C1 Si1 115.71(11) . . ?
C2 C1 H1A 108.4 . . ?
Si1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
Si1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 115.13(10) . . ?
C4 C3 H3A 108.5 . . ?
Si1 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
Si1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 114.27(10) . . ?
C6 C5 H5A 108.7 . . ?
Si1 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
Si1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si2 115.22(11) . . ?
C8 C7 H7A 108.5 . . ?
Si2 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
Si2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si2 117.24(10) . . ?
C10 C9 H9A 108.0 . . ?
Si2 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
Si2 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si2 115.95(11) . . ?
C12 C11 H11A 108.3 . . ?
Si2 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
Si2 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si3 113.67(11) . . ?
C14 C13 H13A 108.8 . . ?
Si3 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
Si3 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Si3 113.69(11) . . ?
C16 C15 H15A 108.8 . . ?
Si3 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
Si3 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si3 114.84(11) . . ?
C18 C17 H17A 108.6 . . ?
Si3 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
Si3 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 C20 106.03(12) . . ?
O4 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O4 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 C21 103.95(12) . . ?
C19 C20 H20A 111.0 . . ?
C21 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
C21 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C22 C21 C20 101.84(12) . . ?
C22 C21 H21A 111.4 . . ?
C20 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
C20 C21 H21B 111.4 . . ?
H21A C21 H21B 109.3 . . ?
O4 C22 C21 104.51(12) . . ?
O4 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
O4 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
Si1 O1 Cr1 128.17(6) . . ?
Si1 O1 Cr2 134.89(6) . . ?
Cr1 O1 Cr2 93.60(4) . . ?
Si2 O2 Cr2 128.04(6) . . ?
Si2 O2 Cr1 124.25(6) . . ?
Cr2 O2 Cr1 91.80(4) . . ?
Si3 O3 Cr1 167.94(7) . . ?
C22 O4 C19 108.93(11) . . ?
C22 O4 Cr1 114.85(8) . . ?
C19 O4 Cr1 122.07(9) . . ?
O1 Si1 C1 107.89(6) . . ?
O1 Si1 C3 111.14(6) . . ?
C1 Si1 C3 110.16(7) . . ?
O1 Si1 C5 109.15(6) . . ?
C1 Si1 C5 109.11(7) . . ?
C3 Si1 C5 109.36(7) . . ?
O2 Si2 C9 112.99(6) . . ?
O2 Si2 C7 107.70(6) . . ?
C9 Si2 C7 109.24(7) . . ?
O2 Si2 C11 110.04(6) . . ?
C9 Si2 C11 108.03(7) . . ?
C7 Si2 C11 108.76(7) . . ?
O3 Si3 C15 111.95(6) . . ?
O3 Si3 C13 112.05(7) . . ?
C15 Si3 C13 108.97(7) . . ?
O3 Si3 C17 110.71(6) . . ?
C15 Si3 C17 105.93(7) . . ?
C13 Si3 C17 106.93(7) . . ?
O3 Cr1 O1 99.24(4) . . ?
O3 Cr1 O2 179.07(5) . . ?
O1 Cr1 O2 81.07(4) . . ?
O3 Cr1 O4 88.70(4) . . ?
O1 Cr1 O4 170.05(4) . . ?
O2 Cr1 O4 91.09(4) . . ?
O3 Cr1 Cr2 136.81(3) . . ?
O1 Cr1 Cr2 43.22(3) . . ?
O2 Cr1 Cr2 43.84(3) . . ?
O4 Cr1 Cr2 127.03(3) . . ?
O1 Cr2 O1 180.00(5) . 2_656 ?
O1 Cr2 O2 98.51(4) . 2_656 ?
O1 Cr2 O2 81.49(4) 2_656 2_656 ?
O1 Cr2 O2 81.49(4) . . ?
O1 Cr2 O2 98.51(4) 2_656 . ?
O2 Cr2 O2 180.0 2_656 . ?
O1 Cr2 Cr1 43.18(3) . . ?
O1 Cr2 Cr1 136.82(3) 2_656 . ?
O2 Cr2 Cr1 135.65(3) 2_656 . ?
O2 Cr2 Cr1 44.35(3) . . ?
O1 Cr2 Cr1 136.82(3) . 2_656 ?
O1 Cr2 Cr1 43.18(3) 2_656 2_656 ?
O2 Cr2 Cr1 44.35(3) 2_656 2_656 ?
O2 Cr2 Cr1 135.65(3) . 2_656 ?
Cr1 Cr2 Cr1 180.0 . 2_656 ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.060



_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_8_mo_ST219_2_0m_final
_database_code_depnum_ccdc_archive 'CCDC 2149146'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H120 Cr2.20 Na3.80 O8 Si8'
_chemical_formula_weight         1252.01

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'
Na Na 0.0362 0.0249 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   14.251(3)
_cell_length_b                   14.251(3)
_cell_length_c                   59.481(12)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     10462(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.859
_cell_measurement_theta_max      30.39

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             4072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    0.544
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60582
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_limit_l_max       84
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         30.502
_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             7112
_reflns_number_gt                6074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+12.4552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7112
_refine_ls_number_parameters     377
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_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
Na1 Na 0.5903(10) 0.3729(9) 0.4852(2) 0.022(2) Uani 0.678(8) 1 d . U P A .
Cr1 Cr 0.5910(9) 0.3768(9) 0.4863(2) 0.0285(19) Uani 0.322(8) 1 d . U P A .
Na2 Na 0.7089(7) 0.4510(5) 0.52010(16) 0.0171(11) Uani 0.588(8) 1 d . U P A .
Cr2 Cr 0.7074(6) 0.4500(5) 0.52062(12) 0.0400(13) Uani 0.412(8) 1 d . U P A .
Si1 Si 0.46170(15) 0.43801(15) 0.52527(2) 0.0320(4) Uani 1 1 d . U . . .
Si2 Si 0.77134(15) 0.64278(14) 0.48082(2) 0.0323(4) Uani 1 1 d . U . . .
Si3 Si 0.6667 0.3333 0.43487(5) 0.0443(8) Uani 1 3 d S TU P . .
Si4 Si 0.6667 0.3333 0.57130(5) 0.0438(8) Uani 1 3 d S TU P . .
O1 O 0.6667 0.3333 0.46179(15) 0.052(2) Uani 1 3 d S TU P A .
O2 O 0.5454(5) 0.3990(5) 0.51698(9) 0.0488(12) Uani 1 1 d . U . . .
O3 O 0.6667 0.3333 0.54444(15) 0.051(2) Uani 1 3 d S TU P A .
O4 O 0.7338(5) 0.5203(4) 0.48920(10) 0.0510(13) Uani 1 1 d . U . . .
C8 C 0.8317(10) 0.8442(7) 0.5050(2) 0.083(3) Uani 1 1 d . U . . .
H8A H 0.8585 0.8821 0.4907 0.099 Uiso 0.581(5) 1 calc R U P A 1
H8B H 0.8771 0.8905 0.5173 0.099 Uiso 0.581(5) 1 calc R U P A 1
H8C H 0.7567 0.8272 0.5073 0.099 Uiso 0.581(5) 1 calc R U P A 1
H8D H 0.9032 0.8649 0.4989 0.099 Uiso 0.419(5) 1 calc R U P A 2
H8E H 0.8400 0.8741 0.5202 0.099 Uiso 0.419(5) 1 calc R U P A 2
H8F H 0.7958 0.8726 0.4954 0.099 Uiso 0.419(5) 1 calc R U P A 2
C1 C 0.5371(14) 0.5366(12) 0.5483(2) 0.058(3) Uani 0.581(5) 1 d . U P A 1
H1A H 0.5296 0.4941 0.5620 0.070 Uiso 0.581(5) 1 calc R U P A 1
H1AB H 0.6148 0.5749 0.5441 0.070 Uiso 0.581(5) 1 calc R U P A 1
C2 C 0.5095(15) 0.6188(16) 0.5544(3) 0.077(4) Uani 0.581(5) 1 d . U P A 1
H2A H 0.5103 0.6587 0.5409 0.116 Uiso 0.581(5) 1 calc R U P A 1
H2B H 0.5625 0.6691 0.5652 0.116 Uiso 0.581(5) 1 calc R U P A 1
H2C H 0.4370 0.5838 0.5611 0.116 Uiso 0.581(5) 1 calc R U P A 1
C3 C 0.3382(11) 0.3139(12) 0.5355(2) 0.049(3) Uani 0.581(5) 1 d . U P A 1
H3A H 0.2907 0.2751 0.5225 0.058 Uiso 0.581(5) 1 calc R U P A 1
H3AB H 0.3595 0.2649 0.5428 0.058 Uiso 0.581(5) 1 calc R U P A 1
C4 C 0.2727(16) 0.3464(17) 0.5533(4) 0.073(5) Uani 0.581(5) 1 d . U P A 1
H4A H 0.3105 0.3649 0.5678 0.110 Uiso 0.581(5) 1 calc R U P A 1
H4B H 0.1992 0.2850 0.5553 0.110 Uiso 0.581(5) 1 calc R U P A 1
H4C H 0.2690 0.4090 0.5476 0.110 Uiso 0.581(5) 1 calc R U P A 1
C5 C 0.3771(12) 0.4265(11) 0.5006(2) 0.057(3) Uani 0.581(5) 1 d . U P A 1
H5A H 0.4240 0.4461 0.4871 0.069 Uiso 0.581(5) 1 calc R U P A 1
H5AB H 0.3212 0.3492 0.4990 0.069 Uiso 0.581(5) 1 calc R U P A 1
C6 C 0.3212(17) 0.4897(18) 0.4998(3) 0.060(3) Uani 0.581(5) 1 d . U P A 1
H6A H 0.2780 0.4721 0.4860 0.090 Uiso 0.581(5) 1 calc R U P A 1
H6B H 0.3748 0.5672 0.5000 0.090 Uiso 0.581(5) 1 calc R U P A 1
H6C H 0.2735 0.4718 0.5129 0.090 Uiso 0.581(5) 1 calc R U P A 1
C7 C 0.8359(13) 0.7418(11) 0.5047(2) 0.048(3) Uani 0.581(5) 1 d . U P A 1
H7A H 0.8022 0.7025 0.5188 0.058 Uiso 0.581(5) 1 calc R U P A 1
H7AB H 0.9132 0.7620 0.5053 0.058 Uiso 0.581(5) 1 calc R U P A 1
C9 C 0.6808(13) 0.6431(12) 0.4573(2) 0.053(3) Uani 0.581(5) 1 d . U P A 1
H9A H 0.6900 0.6069 0.4440 0.063 Uiso 0.581(5) 1 calc R U P A 1
H9AB H 0.6043 0.6000 0.4621 0.063 Uiso 0.581(5) 1 calc R U P A 1
C11 C 0.9143(11) 0.7155(14) 0.4707(3) 0.061(3) Uani 0.581(5) 1 d . U P A 1
H11A H 0.9606 0.7578 0.4835 0.074 Uiso 0.581(5) 1 calc R U P A 1
H11B H 0.9343 0.6601 0.4669 0.074 Uiso 0.581(5) 1 calc R U P A 1
C10 C 0.7039(12) 0.7563(11) 0.4504(2) 0.067(3) Uani 0.581(5) 1 d . U P A 1
H10A H 0.6969 0.7937 0.4636 0.101 Uiso 0.581(5) 1 calc R U P A 1
H10B H 0.6519 0.7498 0.4389 0.101 Uiso 0.581(5) 1 calc R U P A 1
H10C H 0.7776 0.7977 0.4444 0.101 Uiso 0.581(5) 1 calc R U P A 1
C12 C 0.9439(11) 0.7897(12) 0.4513(2) 0.067(4) Uani 0.581(5) 1 d . U P A 1
H12A H 1.0197 0.8163 0.4472 0.100 Uiso 0.581(5) 1 calc R U P A 1
H12B H 0.9343 0.8511 0.4553 0.100 Uiso 0.581(5) 1 calc R U P A 1
H12C H 0.8972 0.7509 0.4385 0.100 Uiso 0.581(5) 1 calc R U P A 1
C13 C 0.5983(11) 0.1915(10) 0.4247(2) 0.058(3) Uani 0.581(5) 1 d . U P A 1
H13A H 0.6130 0.1490 0.4358 0.070 Uiso 0.581(5) 1 calc R U P A 1
H13B H 0.5194 0.1644 0.4252 0.070 Uiso 0.581(5) 1 calc R U P A 1
C14 C 0.6202(14) 0.1645(13) 0.4036(3) 0.074(4) Uani 0.581(5) 1 d . U P A 1
H14A H 0.5906 0.1908 0.3919 0.110 Uiso 0.581(5) 1 calc R U P A 1
H14B H 0.5867 0.0856 0.4025 0.110 Uiso 0.581(5) 1 calc R U P A 1
H14C H 0.6988 0.1980 0.4017 0.110 Uiso 0.581(5) 1 calc R U P A 1
C15 C 0.7444(8) 0.4786(9) 0.57923(14) 0.043(2) Uani 0.581(5) 1 d . U P A 1
H15A H 0.8225 0.5019 0.5788 0.051 Uiso 0.581(5) 1 calc R U P A 1
H15B H 0.7315 0.5208 0.5677 0.051 Uiso 0.581(5) 1 calc R U P A 1
C16 C 0.7181(10) 0.5093(13) 0.6030(2) 0.067(4) Uani 0.581(5) 1 d . U P A 1
H16A H 0.7710 0.5850 0.6065 0.100 Uiso 0.581(5) 1 calc R U P A 1
H16B H 0.7218 0.4621 0.6145 0.100 Uiso 0.581(5) 1 calc R U P A 1
H16C H 0.6451 0.5000 0.6028 0.100 Uiso 0.581(5) 1 calc R U P A 1
C1A C 0.5356(17) 0.5826(14) 0.5361(3) 0.050(3) Uani 0.419(5) 1 d . U P A 2
H1AA H 0.6034 0.5967 0.5436 0.060 Uiso 0.419(5) 1 calc R U P A 2
H1AC H 0.5554 0.6332 0.5233 0.060 Uiso 0.419(5) 1 calc R U P A 2
C2A C 0.4620(18) 0.6053(19) 0.5537(4) 0.059(4) Uani 0.419(5) 1 d . U P A 2
H2AA H 0.3957 0.5370 0.5571 0.088 Uiso 0.419(5) 1 calc R U P A 2
H2AB H 0.4430 0.6564 0.5470 0.088 Uiso 0.419(5) 1 calc R U P A 2
H2AC H 0.5030 0.6360 0.5676 0.088 Uiso 0.419(5) 1 calc R U P A 2
C3A C 0.3693(14) 0.3436(13) 0.5478(3) 0.041(3) Uani 0.419(5) 1 d . U P A 2
H3AA H 0.3621 0.2718 0.5450 0.049 Uiso 0.419(5) 1 calc R U P A 2
H3AC H 0.4078 0.3698 0.5623 0.049 Uiso 0.419(5) 1 calc R U P A 2
C4A C 0.256(2) 0.325(2) 0.5511(5) 0.056(4) Uani 0.419(5) 1 d . U P A 2
H4AA H 0.2115 0.2864 0.5381 0.083 Uiso 0.419(5) 1 calc R U P A 2
H4AB H 0.2597 0.3954 0.5526 0.083 Uiso 0.419(5) 1 calc R U P A 2
H4AC H 0.2249 0.2824 0.5648 0.083 Uiso 0.419(5) 1 calc R U P A 2
C5A C 0.4287(12) 0.5009(15) 0.5013(3) 0.038(3) Uani 0.419(5) 1 d . U P A 2
H5AA H 0.4909 0.5745 0.4987 0.045 Uiso 0.419(5) 1 calc R U P A 2
H5AC H 0.4196 0.4578 0.4875 0.045 Uiso 0.419(5) 1 calc R U P A 2
C6A C 0.3247(16) 0.510(2) 0.5045(4) 0.051(4) Uani 0.419(5) 1 d . U P A 2
H6AA H 0.3080 0.5344 0.4905 0.077 Uiso 0.419(5) 1 calc R U P A 2
H6AB H 0.3369 0.5614 0.5166 0.077 Uiso 0.419(5) 1 calc R U P A 2
H6AC H 0.2638 0.4383 0.5086 0.077 Uiso 0.419(5) 1 calc R U P A 2
C7A C 0.7618(11) 0.7185(10) 0.50609(19) 0.032(2) Uani 0.419(5) 1 d . U P A 2
H7AA H 0.6851 0.6986 0.5081 0.038 Uiso 0.419(5) 1 calc R U P A 2
H7AC H 0.7833 0.6933 0.5196 0.038 Uiso 0.419(5) 1 calc R U P A 2
C9A C 0.6497(13) 0.6444(13) 0.4702(3) 0.042(3) Uani 0.419(5) 1 d . U P A 2
H9AA H 0.6033 0.5736 0.4628 0.062 Uiso 0.419(5) 1 calc R U P A 2
H9AC H 0.6094 0.6469 0.4835 0.062 Uiso 0.419(5) 1 calc R U P A 2
C11A C 0.8679(12) 0.6704(14) 0.4574(2) 0.039(3) Uani 0.419(5) 1 d . U P A 2
H11C H 0.8186 0.6163 0.4463 0.047 Uiso 0.419(5) 1 calc R U P A 2
H11D H 0.8768 0.7400 0.4518 0.047 Uiso 0.419(5) 1 calc R U P A 2
C10A C 0.658(2) 0.7273(19) 0.4547(4) 0.067(3) Uani 0.419(5) 1 d . U P A 2
H10D H 0.6833 0.7957 0.4629 0.101 Uiso 0.419(5) 1 calc R U P A 2
H10E H 0.5863 0.7045 0.4482 0.101 Uiso 0.419(5) 1 calc R U P A 2
H10F H 0.7089 0.7376 0.4427 0.101 Uiso 0.419(5) 1 calc R U P A 2
C12A C 0.9510(10) 0.6795(13) 0.4515(2) 0.081(4) Uani 0.419(5) 1 d . U P A 2
H12D H 0.9438 0.6076 0.4502 0.122 Uiso 0.419(5) 1 calc R U P A 2
H12E H 1.0072 0.7225 0.4626 0.122 Uiso 0.419(5) 1 calc R U P A 2
H12F H 0.9713 0.7161 0.4369 0.122 Uiso 0.419(5) 1 calc R U P A 2
C13A C 0.6675(13) 0.1913(12) 0.4287(3) 0.081(3) Uani 0.419(5) 1 d D U P A 2
H13C H 0.7409 0.2125 0.4231 0.097 Uiso 0.419(5) 1 calc R U P A 2
H13D H 0.6602 0.1565 0.4435 0.097 Uiso 0.419(5) 1 calc R U P A 2
C14A C 0.6003(17) 0.1172(14) 0.4155(3) 0.107(5) Uani 0.419(5) 1 d D U P A 2
H14D H 0.6006 0.0496 0.4184 0.161 Uiso 0.419(5) 1 calc R U P A 2
H14E H 0.6214 0.1395 0.3999 0.161 Uiso 0.419(5) 1 calc R U P A 2
H14F H 0.5274 0.1057 0.4181 0.161 Uiso 0.419(5) 1 calc R U P A 2
C15A C 0.6587(14) 0.4344(11) 0.58732(18) 0.071(2) Uani 0.419(5) 1 d D U P A 2
H15C H 0.7027 0.5051 0.5797 0.085 Uiso 0.419(5) 1 calc R U P A 2
H15D H 0.5826 0.4181 0.5873 0.085 Uiso 0.419(5) 1 calc R U P A 2
C16A C 0.7005(18) 0.4465(16) 0.6140(2) 0.097(4) Uani 0.419(5) 1 d D U P A 2
H16D H 0.6402 0.3954 0.6235 0.146 Uiso 0.419(5) 1 calc R U P A 2
H16E H 0.7261 0.5206 0.6192 0.146 Uiso 0.419(5) 1 calc R U P A 2
H16F H 0.7597 0.4304 0.6149 0.146 Uiso 0.419(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.015(16) . ?
Na1 O4 2.030(13) 2_655 ?
Na1 O2 2.086(15) . ?
Na1 O4 2.086(13) . ?
Na1 Na1 2.52(2) 3_665 ?
Na1 Na1 2.52(2) 2_655 ?
Na1 Na2 2.524(13) 2_655 ?
Na1 Cr1 2.531(11) 2_655 ?
Na1 Na2 2.553(14) . ?
Na1 Cr2 2.554(14) 2_655 ?
Na1 Cr2 2.567(16) . ?
Na1 Cr1 2.569(12) 3_665 ?
Cr1 O2 2.013(14) . ?
Cr1 O4 2.047(12) . ?
Cr1 O4 2.067(12) 2_655 ?
Cr1 O1 2.085(15) . ?
Cr1 Na2 2.490(17) . ?
Cr1 Na2 2.500(15) 2_655 ?
Cr1 Cr2 2.504(12) . ?
Cr1 Cr2 2.530(12) 2_655 ?
Cr1 Na1 2.531(11) 3_665 ?
Cr1 Na1 2.569(12) 2_655 ?
Cr1 Cr1 2.58(2) 2_655 ?
Cr1 Cr1 2.58(2) 3_665 ?
Na2 O4 2.032(12) . ?
Na2 O2 2.045(9) 3_665 ?
Na2 O3 2.064(11) . ?
Na2 O2 2.071(10) . ?
Na2 Cr1 2.500(15) 3_665 ?
Na2 Na1 2.524(13) 3_665 ?
Na2 Cr2 2.532(7) 3_665 ?
Na2 Cr2 2.548(8) 2_655 ?
Na2 Na2 2.549(11) 2_655 ?
Na2 Na2 2.549(11) 3_665 ?
Cr2 O3 2.035(10) . ?
Cr2 O2 2.057(9) . ?
Cr2 O2 2.063(9) 3_665 ?
Cr2 O4 2.064(9) . ?
Cr2 Cr1 2.530(12) 3_665 ?
Cr2 Cr2 2.531(10) 2_655 ?
Cr2 Cr2 2.531(10) 3_665 ?
Cr2 Na2 2.532(7) 2_655 ?
Cr2 Na2 2.548(8) 3_665 ?
Cr2 Na1 2.554(14) 3_665 ?
Si1 O2 1.624(5) . ?
Si1 C5 1.854(13) . ?
Si1 C3 1.865(13) . ?
Si1 C5A 1.867(15) . ?
Si1 C1 1.868(15) . ?
Si1 C3A 1.889(15) . ?
Si1 C1A 1.897(18) . ?
Si1 Na2 3.380(8) 2_655 ?
Si2 O4 1.627(5) . ?
Si2 C9A 1.856(16) . ?
Si2 C11A 1.858(15) . ?
Si2 C11 1.864(14) . ?
Si2 C7 1.888(13) . ?
Si2 C7A 1.895(12) . ?
Si2 C9 1.905(13) . ?
Si2 Na1 3.415(12) 3_665 ?
Si3 O1 1.601(9) . ?
Si3 C13 1.854(12) 2_655 ?
Si3 C13 1.854(12) 3_665 ?
Si3 C13 1.854(12) . ?
Si3 C13A 2.062(12) 3_665 ?
Si3 C13A 2.062(12) . ?
Si3 C13A 2.062(12) 2_655 ?
Si3 Na1 3.330(15) 3_665 ?
Si3 Na1 3.330(15) 2_655 ?
Si4 O3 1.598(9) . ?
Si4 C15A 1.777(12) . ?
Si4 C15A 1.777(12) 3_665 ?
Si4 C15A 1.777(12) 2_655 ?
Si4 C15 1.856(11) . ?
Si4 C15 1.856(11) 3_665 ?
Si4 C15 1.856(11) 2_655 ?
Si4 Na2 3.382(10) 3_665 ?
Si4 Na2 3.382(10) 2_655 ?
O1 Na1 2.015(16) 3_665 ?
O1 Na1 2.015(16) 2_655 ?
O1 Cr1 2.085(15) 3_665 ?
O1 Cr1 2.085(15) 2_655 ?
O2 Na2 2.045(9) 2_655 ?
O2 Cr2 2.063(9) 2_655 ?
O3 Cr2 2.036(10) 3_665 ?
O3 Cr2 2.036(10) 2_655 ?
O3 Na2 2.064(11) 3_665 ?
O3 Na2 2.064(11) 2_655 ?
O4 Na1 2.030(13) 3_665 ?
O4 Cr1 2.067(12) 3_665 ?
C8 C7 1.490(15) . ?
C8 C7A 1.556(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C1 C2 1.46(2) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.63(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.47(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C9 C10 1.531(19) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C11 C12 1.48(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.39(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.581(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1A C2A 1.62(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AC 0.9900 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A C4A 1.51(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AC 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C6A 1.56(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AC 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AC 0.9900 . ?
C9A C10A 1.46(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AC 0.9900 . ?
C11A C12A 1.18(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C14A 1.282(17) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A C16A 1.673(17) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O4 89.6(6) . 2_655 ?
O1 Na1 O2 158.9(7) . . ?
O4 Na1 O2 87.6(5) 2_655 . ?
O1 Na1 O4 88.0(5) . . ?
O4 Na1 O4 159.2(7) 2_655 . ?
O2 Na1 O4 87.2(6) . . ?
O1 Na1 Na1 51.3(3) . 3_665 ?
O4 Na1 Na1 112.8(6) 2_655 3_665 ?
O2 Na1 Na1 111.2(5) . 3_665 ?
O4 Na1 Na1 51.2(6) . 3_665 ?
O1 Na1 Na1 51.3(3) . 2_655 ?
O4 Na1 Na1 53.3(6) 2_655 2_655 ?
O2 Na1 Na1 112.0(4) . 2_655 ?
O4 Na1 Na1 110.8(6) . 2_655 ?
Na1 Na1 Na1 59.999(2) 3_665 2_655 ?
O1 Na1 Na2 111.7(6) . 2_655 ?
O4 Na1 Na2 51.6(4) 2_655 2_655 ?
O2 Na1 Na2 51.6(3) . 2_655 ?
O4 Na1 Na2 110.7(5) . 2_655 ?
Na1 Na1 Na2 90.6(4) 3_665 2_655 ?
Na1 Na1 Na2 60.8(5) 2_655 2_655 ?
O1 Na1 Cr1 53.1(6) . 2_655 ?
O4 Na1 Cr1 51.9(2) 2_655 2_655 ?
O2 Na1 Cr1 110.3(7) . 2_655 ?
O4 Na1 Cr1 111.8(7) . 2_655 ?
Na1 Na1 Cr1 61.2(5) 3_665 2_655 ?
Na1 Na1 Cr1 1.9(7) 2_655 2_655 ?
Na2 Na1 Cr1 59.0(5) 2_655 2_655 ?
O1 Na1 Na2 110.6(6) . . ?
O4 Na1 Na2 111.6(5) 2_655 . ?
O2 Na1 Na2 51.8(4) . . ?
O4 Na1 Na2 50.7(4) . . ?
Na1 Na1 Na2 59.7(4) 3_665 . ?
Na1 Na1 Na2 90.0(3) 2_655 . ?
Na2 Na1 Na2 60.3(4) 2_655 . ?
Cr1 Na1 Na2 89.5(6) 2_655 . ?
O1 Na1 Cr2 111.6(5) . 2_655 ?
O4 Na1 Cr2 52.0(3) 2_655 2_655 ?
O2 Na1 Cr2 51.6(3) . 2_655 ?
O4 Na1 Cr2 110.3(6) . 2_655 ?
Na1 Na1 Cr2 90.3(3) 3_665 2_655 ?
Na1 Na1 Cr2 60.8(4) 2_655 2_655 ?
Na2 Na1 Cr2 0.4(3) 2_655 2_655 ?
Cr1 Na1 Cr2 59.0(4) 2_655 2_655 ?
Na2 Na1 Cr2 59.9(3) . 2_655 ?
O1 Na1 Cr2 111.1(6) . . ?
O4 Na1 Cr2 111.0(5) 2_655 . ?
O2 Na1 Cr2 51.2(4) . . ?
O4 Na1 Cr2 51.4(3) . . ?
Na1 Na1 Cr2 60.3(4) 3_665 . ?
Na1 Na1 Cr2 90.0(3) 2_655 . ?
Na2 Na1 Cr2 59.6(3) 2_655 . ?
Cr1 Na1 Cr2 89.4(6) 2_655 . ?
Na2 Na1 Cr2 0.7(4) . . ?
Cr2 Na1 Cr2 59.2(5) 2_655 . ?
O1 Na1 Cr1 52.4(5) . 3_665 ?
O4 Na1 Cr1 112.2(7) 2_655 3_665 ?
O2 Na1 Cr1 109.9(8) . 3_665 ?
O4 Na1 Cr1 51.4(2) . 3_665 ?
Na1 Na1 Cr1 1.5(6) 3_665 3_665 ?
Na1 Na1 Cr1 59.6(5) 2_655 3_665 ?
Na2 Na1 Cr1 89.2(6) 2_655 3_665 ?
Cr1 Na1 Cr1 60.7(6) 2_655 3_665 ?
Na2 Na1 Cr1 58.4(5) . 3_665 ?
Cr2 Na1 Cr1 88.8(6) 2_655 3_665 ?
Cr2 Na1 Cr1 59.0(5) . 3_665 ?
O2 Cr1 O4 90.3(6) . . ?
O2 Cr1 O4 88.6(5) . 2_655 ?
O4 Cr1 O4 159.7(7) . 2_655 ?
O2 Cr1 O1 159.5(7) . . ?
O4 Cr1 O1 87.2(5) . . ?
O4 Cr1 O1 86.7(5) 2_655 . ?
O2 Cr1 Na2 53.5(4) . . ?
O4 Cr1 Na2 52.1(4) . . ?
O4 Cr1 Na2 112.7(6) 2_655 . ?
O1 Cr1 Na2 110.6(6) . . ?
O2 Cr1 Na2 52.6(4) . 2_655 ?
O4 Cr1 Na2 113.0(6) . 2_655 ?
O4 Cr1 Na2 51.8(3) 2_655 2_655 ?
O1 Cr1 Na2 110.2(5) . 2_655 ?
Na2 Cr1 Na2 61.4(5) . 2_655 ?
O2 Cr1 Cr2 52.8(4) . . ?
O4 Cr1 Cr2 52.8(4) . . ?
O4 Cr1 Cr2 112.2(5) 2_655 . ?
O1 Cr1 Cr2 111.1(5) . . ?
Na2 Cr1 Cr2 0.8(4) . . ?
Na2 Cr1 Cr2 60.8(3) 2_655 . ?
O2 Cr1 Cr2 52.5(3) . 2_655 ?
O4 Cr1 Cr2 112.6(5) . 2_655 ?
O4 Cr1 Cr2 52.2(3) 2_655 2_655 ?
O1 Cr1 Cr2 110.1(6) . 2_655 ?
Na2 Cr1 Cr2 61.0(3) . 2_655 ?
Na2 Cr1 Cr2 0.5(4) 2_655 2_655 ?
Cr2 Cr1 Cr2 60.4(4) . 2_655 ?
O2 Cr1 Na1 113.4(8) . 3_665 ?
O4 Cr1 Na1 51.3(2) . 3_665 ?
O4 Cr1 Na1 111.1(7) 2_655 3_665 ?
O1 Cr1 Na1 50.7(5) . 3_665 ?
Na2 Cr1 Na1 60.4(5) . 3_665 ?
Na2 Cr1 Na1 91.0(6) 2_655 3_665 ?
Cr2 Cr1 Na1 61.0(5) . 3_665 ?
Cr2 Cr1 Na1 90.6(6) 2_655 3_665 ?
O2 Cr1 Na1 112.7(7) . 2_655 ?
O4 Cr1 Na1 110.3(7) . 2_655 ?
O4 Cr1 Na1 52.1(2) 2_655 2_655 ?
O1 Cr1 Na1 50.0(6) . 2_655 ?
Na2 Cr1 Na1 90.3(6) . 2_655 ?
Na2 Cr1 Na1 60.5(4) 2_655 2_655 ?
Cr2 Cr1 Na1 90.3(6) . 2_655 ?
Cr2 Cr1 Na1 60.4(5) 2_655 2_655 ?
Na1 Cr1 Na1 59.2(6) 3_665 2_655 ?
O2 Cr1 Cr1 111.0(4) . 2_655 ?
O4 Cr1 Cr1 111.3(5) . 2_655 ?
O4 Cr1 Cr1 50.8(6) 2_655 2_655 ?
O1 Cr1 Cr1 51.8(3) . 2_655 ?
Na2 Cr1 Cr1 89.8(3) . 2_655 ?
Na2 Cr1 Cr1 58.7(4) 2_655 2_655 ?
Cr2 Cr1 Cr1 89.8(3) . 2_655 ?
Cr2 Cr1 Cr1 58.7(4) 2_655 2_655 ?
Na1 Cr1 Cr1 60.4(5) 3_665 2_655 ?
Na1 Cr1 Cr1 1.8(6) 2_655 2_655 ?
O2 Cr1 Cr1 112.1(4) . 3_665 ?
O4 Cr1 Cr1 51.5(5) . 3_665 ?
O4 Cr1 Cr1 110.6(5) 2_655 3_665 ?
O1 Cr1 Cr1 51.8(3) . 3_665 ?
Na2 Cr1 Cr1 59.1(4) . 3_665 ?
Na2 Cr1 Cr1 89.6(3) 2_655 3_665 ?
Cr2 Cr1 Cr1 59.7(3) . 3_665 ?
Cr2 Cr1 Cr1 89.2(4) 2_655 3_665 ?
Na1 Cr1 Cr1 1.5(6) 3_665 3_665 ?
Na1 Cr1 Cr1 58.9(5) 2_655 3_665 ?
Cr1 Cr1 Cr1 60.000(7) 2_655 3_665 ?
O4 Na2 O2 88.7(5) . 3_665 ?
O4 Na2 O3 159.8(4) . . ?
O2 Na2 O3 88.0(3) 3_665 . ?
O4 Na2 O2 89.1(4) . . ?
O2 Na2 O2 160.2(4) 3_665 . ?
O3 Na2 O2 87.3(4) . . ?
O4 Na2 Cr1 52.7(4) . . ?
O2 Na2 Cr1 113.3(5) 3_665 . ?
O3 Na2 Cr1 111.1(4) . . ?
O2 Na2 Cr1 51.4(4) . . ?
O4 Na2 Cr1 53.0(4) . 3_665 ?
O2 Na2 Cr1 51.4(4) 3_665 3_665 ?
O3 Na2 Cr1 110.7(4) . 3_665 ?
O2 Na2 Cr1 113.1(4) . 3_665 ?
Cr1 Na2 Cr1 62.2(6) . 3_665 ?
O4 Na2 Na1 51.6(4) . 3_665 ?
O2 Na2 Na1 53.1(4) 3_665 3_665 ?
O3 Na2 Na1 111.9(4) . 3_665 ?
O2 Na2 Na1 111.6(5) . 3_665 ?
Cr1 Na2 Na1 60.6(3) . 3_665 ?
Cr1 Na2 Na1 1.8(6) 3_665 3_665 ?
O4 Na2 Cr2 112.3(5) . 3_665 ?
O2 Na2 Cr2 52.08(19) 3_665 3_665 ?
O3 Na2 Cr2 51.4(3) . 3_665 ?
O2 Na2 Cr2 111.3(3) . 3_665 ?
Cr1 Na2 Cr2 91.1(4) . 3_665 ?
Cr1 Na2 Cr2 59.7(3) 3_665 3_665 ?
Na1 Na2 Cr2 61.0(4) 3_665 3_665 ?
O4 Na2 Cr2 112.4(5) . 2_655 ?
O2 Na2 Cr2 111.6(3) 3_665 2_655 ?
O3 Na2 Cr2 51.1(4) . 2_655 ?
O2 Na2 Cr2 51.81(18) . 2_655 ?
Cr1 Na2 Cr2 60.3(3) . 2_655 ?
Cr1 Na2 Cr2 90.5(4) 3_665 2_655 ?
Na1 Na2 Cr2 90.3(5) 3_665 2_655 ?
Cr2 Na2 Cr2 59.8(3) 3_665 2_655 ?
O4 Na2 Na2 111.7(3) . 2_655 ?
O2 Na2 Na2 111.9(3) 3_665 2_655 ?
O3 Na2 Na2 51.87(19) . 2_655 ?
O2 Na2 Na2 51.3(4) . 2_655 ?
Cr1 Na2 Na2 59.5(4) . 2_655 ?
Cr1 Na2 Na2 90.2(3) 3_665 2_655 ?
Na1 Na2 Na2 90.0(3) 3_665 2_655 ?
Cr2 Na2 Na2 60.2(3) 3_665 2_655 ?
Cr2 Na2 Na2 0.8(4) 2_655 2_655 ?
O4 Na2 Na2 111.7(3) . 3_665 ?
O2 Na2 Na2 52.2(3) 3_665 3_665 ?
O3 Na2 Na2 51.9(2) . 3_665 ?
O2 Na2 Na2 111.0(4) . 3_665 ?
Cr1 Na2 Na2 90.5(3) . 3_665 ?
Cr1 Na2 Na2 59.1(4) 3_665 3_665 ?
Na1 Na2 Na2 60.4(3) 3_665 3_665 ?
Cr2 Na2 Na2 0.7(4) 3_665 3_665 ?
Cr2 Na2 Na2 59.6(3) 2_655 3_665 ?
Na2 Na2 Na2 59.999(3) 2_655 3_665 ?
O4 Na2 Na1 52.7(3) . . ?
O2 Na2 Na1 112.1(5) 3_665 . ?
O3 Na2 Na1 110.8(4) . . ?
O2 Na2 Na1 52.4(3) . . ?
Cr1 Na2 Na1 1.2(6) . . ?
Cr1 Na2 Na1 61.1(3) 3_665 . ?
Na1 Na2 Na1 59.5(7) 3_665 . ?
Cr2 Na2 Na1 90.0(4) 3_665 . ?
Cr2 Na2 Na1 60.1(4) 2_655 . ?
Na2 Na2 Na1 59.3(4) 2_655 . ?
Na2 Na2 Na1 89.4(4) 3_665 . ?
O3 Cr2 O2 88.5(3) . . ?
O3 Cr2 O2 88.3(3) . 3_665 ?
O2 Cr2 O2 159.7(4) . 3_665 ?
O3 Cr2 O4 159.2(4) . . ?
O2 Cr2 O4 88.6(4) . . ?
O2 Cr2 O4 87.4(4) 3_665 . ?
O3 Cr2 Cr1 111.6(4) . . ?
O2 Cr2 Cr1 51.2(3) . . ?
O2 Cr2 Cr1 112.1(4) 3_665 . ?
O4 Cr2 Cr1 52.2(3) . . ?
O3 Cr2 Cr1 110.6(4) . 3_665 ?
O2 Cr2 Cr1 112.4(5) . 3_665 ?
O2 Cr2 Cr1 50.7(4) 3_665 3_665 ?
O4 Cr2 Cr1 52.3(3) . 3_665 ?
Cr1 Cr2 Cr1 61.6(6) . 3_665 ?
O3 Cr2 Cr2 51.56(19) . 2_655 ?
O2 Cr2 Cr2 52.2(4) . 2_655 ?
O2 Cr2 Cr2 111.6(3) 3_665 2_655 ?
O4 Cr2 Cr2 112.0(3) . 2_655 ?
Cr1 Cr2 Cr2 60.3(3) . 2_655 ?
Cr1 Cr2 Cr2 90.2(3) 3_665 2_655 ?
O3 Cr2 Cr2 51.56(19) . 3_665 ?
O2 Cr2 Cr2 111.8(4) . 3_665 ?
O2 Cr2 Cr2 52.0(3) 3_665 3_665 ?
O4 Cr2 Cr2 111.2(2) . 3_665 ?
Cr1 Cr2 Cr2 90.8(4) . 3_665 ?
Cr1 Cr2 Cr2 59.3(3) 3_665 3_665 ?
Cr2 Cr2 Cr2 60.000(3) 2_655 3_665 ?
O3 Cr2 Na2 52.4(4) . 2_655 ?
O2 Cr2 Na2 51.69(19) . 2_655 ?
O2 Cr2 Na2 111.9(3) 3_665 2_655 ?
O4 Cr2 Na2 111.2(5) . 2_655 ?
Cr1 Cr2 Na2 59.5(4) . 2_655 ?
Cr1 Cr2 Na2 89.9(5) 3_665 2_655 ?
Cr2 Cr2 Na2 0.8(4) 2_655 2_655 ?
Cr2 Cr2 Na2 60.4(4) 3_665 2_655 ?
O3 Cr2 Na2 52.1(3) . 3_665 ?
O2 Cr2 Na2 111.5(3) . 3_665 ?
O2 Cr2 Na2 52.09(19) 3_665 3_665 ?
O4 Cr2 Na2 110.6(5) . 3_665 ?
Cr1 Cr2 Na2 90.2(4) . 3_665 ?
Cr1 Cr2 Na2 58.7(4) 3_665 3_665 ?
Cr2 Cr2 Na2 59.8(3) 2_655 3_665 ?
Cr2 Cr2 Na2 0.7(4) 3_665 3_665 ?
Na2 Cr2 Na2 60.2(3) 2_655 3_665 ?
O3 Cr2 Na1 111.7(4) . 3_665 ?
O2 Cr2 Na1 110.9(4) . 3_665 ?
O2 Cr2 Na1 52.4(4) 3_665 3_665 ?
O4 Cr2 Na1 50.8(4) . 3_665 ?
Cr1 Cr2 Na1 60.0(2) . 3_665 ?
Cr1 Cr2 Na1 1.8(6) 3_665 3_665 ?
Cr2 Cr2 Na1 90.0(4) 2_655 3_665 ?
Cr2 Cr2 Na1 60.6(4) 3_665 3_665 ?
Na2 Cr2 Na1 89.7(4) 2_655 3_665 ?
Na2 Cr2 Na1 60.0(4) 3_665 3_665 ?
O3 Cr2 Na1 111.2(4) . . ?
O2 Cr2 Na1 52.2(4) . . ?
O2 Cr2 Na1 111.0(4) 3_665 . ?
O4 Cr2 Na1 52.2(3) . . ?
Cr1 Cr2 Na1 1.2(6) . . ?
Cr1 Cr2 Na1 60.5(2) 3_665 . ?
Cr2 Cr2 Na1 60.1(3) 2_655 . ?
Cr2 Cr2 Na1 89.7(3) 3_665 . ?
Na2 Cr2 Na1 59.3(3) 2_655 . ?
Na2 Cr2 Na1 89.1(4) 3_665 . ?
Na1 Cr2 Na1 59.0(6) 3_665 . ?
O2 Si1 C5 106.6(5) . . ?
O2 Si1 C3 106.3(5) . . ?
C5 Si1 C3 84.8(7) . . ?
O2 Si1 C5A 109.7(6) . . ?
O2 Si1 C1 103.6(6) . . ?
C5 Si1 C1 138.6(7) . . ?
C3 Si1 C1 113.0(7) . . ?
O2 Si1 C3A 109.9(6) . . ?
C5A Si1 C3A 129.2(8) . . ?
O2 Si1 C1A 111.8(7) . . ?
C5A Si1 C1A 82.8(9) . . ?
C3A Si1 C1A 110.1(8) . . ?
C5 Si1 Na2 109.3(5) . 2_655 ?
C3 Si1 Na2 80.8(5) . 2_655 ?
C5A Si1 Na2 124.9(6) . 2_655 ?
C1 Si1 Na2 110.3(6) . 2_655 ?
C3A Si1 Na2 85.0(5) . 2_655 ?
C1A Si1 Na2 129.8(6) . 2_655 ?
C5 Si1 Na1 80.6(5) . . ?
C3 Si1 Na1 110.5(5) . . ?
C5A Si1 Na1 84.0(6) . . ?
C1 Si1 Na1 122.1(6) . . ?
C3A Si1 Na1 125.5(5) . . ?
C1A Si1 Na1 116.8(6) . . ?
C5 Si1 Na2 122.4(5) . . ?
C3 Si1 Na2 122.3(5) . . ?
C5A Si1 Na2 113.7(5) . . ?
C1 Si1 Na2 80.6(6) . . ?
C3A Si1 Na2 115.5(6) . . ?
C1A Si1 Na2 88.5(6) . . ?
O4 Si2 C9A 108.0(6) . . ?
O4 Si2 C11A 105.6(6) . . ?
C9A Si2 C11A 109.8(8) . . ?
O4 Si2 C11 112.2(6) . . ?
O4 Si2 C7 110.3(5) . . ?
C11 Si2 C7 80.7(8) . . ?
O4 Si2 C7A 106.8(4) . . ?
C9A Si2 C7A 86.0(7) . . ?
C11A Si2 C7A 137.0(7) . . ?
O4 Si2 C9 111.6(5) . . ?
C11 Si2 C9 108.4(7) . . ?
C7 Si2 C9 129.0(7) . . ?
C9A Si2 Na2 112.2(6) . . ?
C11A Si2 Na2 124.2(6) . . ?
C11 Si2 Na2 116.6(5) . . ?
C7 Si2 Na2 85.2(5) . . ?
C7A Si2 Na2 81.1(4) . . ?
C9 Si2 Na2 127.5(5) . . ?
C9A Si2 Na1 81.7(6) . . ?
C11A Si2 Na1 111.1(6) . . ?
C11 Si2 Na1 130.8(6) . . ?
C7 Si2 Na1 126.7(6) . . ?
C7A Si2 Na1 110.6(4) . . ?
C9 Si2 Na1 85.9(5) . . ?
C9A Si2 Na1 122.5(6) . 3_665 ?
C11A Si2 Na1 82.8(6) . 3_665 ?
C11 Si2 Na1 89.7(6) . 3_665 ?
C7 Si2 Na1 115.3(5) . 3_665 ?
C7A Si2 Na1 123.0(4) . 3_665 ?
C9 Si2 Na1 114.8(5) . 3_665 ?
O1 Si3 C13 109.1(4) . 2_655 ?
O1 Si3 C13 109.1(4) . 3_665 ?
C13 Si3 C13 109.8(4) 2_655 3_665 ?
O1 Si3 C13 109.1(4) . . ?
C13 Si3 C13 109.8(4) 2_655 . ?
C13 Si3 C13 109.8(4) 3_665 . ?
O1 Si3 C13A 100.2(5) . 3_665 ?
O1 Si3 C13A 100.2(5) . . ?
C13A Si3 C13A 116.9(3) 3_665 . ?
O1 Si3 C13A 100.2(5) . 2_655 ?
C13A Si3 C13A 116.9(3) 3_665 2_655 ?
C13A Si3 C13A 116.9(3) . 2_655 ?
C13 Si3 Na1 83.5(5) 2_655 3_665 ?
C13 Si3 Na1 116.2(5) 3_665 3_665 ?
C13 Si3 Na1 123.8(4) . 3_665 ?
C13A Si3 Na1 119.2(6) 3_665 3_665 ?
C13A Si3 Na1 103.6(5) . 3_665 ?
C13A Si3 Na1 75.8(6) 2_655 3_665 ?
C13 Si3 Na1 116.2(5) 2_655 2_655 ?
C13 Si3 Na1 123.8(4) 3_665 2_655 ?
C13 Si3 Na1 83.5(4) . 2_655 ?
C13A Si3 Na1 103.6(5) 3_665 2_655 ?
C13A Si3 Na1 75.8(6) . 2_655 ?
C13A Si3 Na1 119.2(6) 2_655 2_655 ?
C13 Si3 Na1 123.8(4) 2_655 . ?
C13 Si3 Na1 83.5(4) 3_665 . ?
C13 Si3 Na1 116.2(5) . . ?
C13A Si3 Na1 75.8(6) 3_665 . ?
C13A Si3 Na1 119.2(6) . . ?
C13A Si3 Na1 103.6(5) 2_655 . ?
O3 Si4 C15A 122.4(4) . . ?
O3 Si4 C15A 122.4(4) . 3_665 ?
C15A Si4 C15A 93.9(6) . 3_665 ?
O3 Si4 C15A 122.4(4) . 2_655 ?
C15A Si4 C15A 93.9(6) . 2_655 ?
C15A Si4 C15A 93.9(6) 3_665 2_655 ?
O3 Si4 C15 104.7(3) . . ?
O3 Si4 C15 104.7(3) . 3_665 ?
C15 Si4 C15 113.8(2) . 3_665 ?
O3 Si4 C15 104.7(3) . 2_655 ?
C15 Si4 C15 113.8(2) . 2_655 ?
C15 Si4 C15 113.8(2) 3_665 2_655 ?
C15A Si4 Na2 141.4(4) . 3_665 ?
C15A Si4 Na2 98.6(4) 3_665 3_665 ?
C15A Si4 Na2 121.2(5) 2_655 3_665 ?
C15 Si4 Na2 111.2(3) . 3_665 ?
C15 Si4 Na2 79.4(3) 3_665 3_665 ?
C15 Si4 Na2 120.5(4) 2_655 3_665 ?
C15A Si4 Na2 98.6(4) . . ?
C15A Si4 Na2 121.2(5) 3_665 . ?
C15A Si4 Na2 141.4(4) 2_655 . ?
C15 Si4 Na2 79.4(3) . . ?
C15 Si4 Na2 120.5(4) 3_665 . ?
C15 Si4 Na2 111.2(3) 2_655 . ?
C15A Si4 Na2 121.2(5) . 2_655 ?
C15A Si4 Na2 141.4(4) 3_665 2_655 ?
C15A Si4 Na2 98.6(4) 2_655 2_655 ?
C15 Si4 Na2 120.5(4) . 2_655 ?
C15 Si4 Na2 111.2(3) 3_665 2_655 ?
C15 Si4 Na2 79.4(3) 2_655 2_655 ?
Si3 O1 Na1 133.8(4) . 3_665 ?
Si3 O1 Na1 133.8(4) . 2_655 ?
Na1 O1 Na1 77.4(6) 3_665 2_655 ?
Si3 O1 Na1 133.8(4) . . ?
Na1 O1 Na1 77.4(6) 3_665 . ?
Na1 O1 Na1 77.4(6) 2_655 . ?
Si3 O1 Cr1 134.4(4) . 3_665 ?
Na1 O1 Cr1 76.2(5) 2_655 3_665 ?
Na1 O1 Cr1 77.6(5) . 3_665 ?
Si3 O1 Cr1 134.4(4) . 2_655 ?
Na1 O1 Cr1 77.6(5) 3_665 2_655 ?
Na1 O1 Cr1 76.2(5) . 2_655 ?
Cr1 O1 Cr1 76.4(6) 3_665 2_655 ?
Si3 O1 Cr1 134.4(4) . . ?
Na1 O1 Cr1 76.2(5) 3_665 . ?
Na1 O1 Cr1 77.6(5) 2_655 . ?
Cr1 O1 Cr1 76.4(6) 3_665 . ?
Cr1 O1 Cr1 76.4(6) 2_655 . ?
Si1 O2 Cr1 132.8(5) . . ?
Si1 O2 Na2 133.9(4) . 2_655 ?
Cr1 O2 Na2 76.1(5) . 2_655 ?
Si1 O2 Cr2 137.2(4) . . ?
Cr1 O2 Cr2 75.9(4) . . ?
Na2 O2 Cr2 76.2(2) 2_655 . ?
Si1 O2 Cr2 133.7(4) . 2_655 ?
Cr1 O2 Cr2 76.7(4) . 2_655 ?
Cr2 O2 Cr2 75.8(4) . 2_655 ?
Si1 O2 Na2 137.5(4) . . ?
Cr1 O2 Na2 75.1(5) . . ?
Na2 O2 Na2 76.5(4) 2_655 . ?
Cr2 O2 Na2 76.1(2) 2_655 . ?
Si1 O2 Na1 132.8(5) . . ?
Na2 O2 Na1 75.3(4) 2_655 . ?
Cr2 O2 Na1 76.6(5) . . ?
Cr2 O2 Na1 76.0(4) 2_655 . ?
Na2 O2 Na1 75.8(4) . . ?
Si4 O3 Cr2 134.1(2) . . ?
Si4 O3 Cr2 134.1(2) . 3_665 ?
Cr2 O3 Cr2 76.9(4) . 3_665 ?
Si4 O3 Cr2 134.1(2) . 2_655 ?
Cr2 O3 Cr2 76.9(4) . 2_655 ?
Cr2 O3 Cr2 76.9(4) 3_665 2_655 ?
Si4 O3 Na2 134.5(3) . 3_665 ?
Cr2 O3 Na2 76.9(4) . 3_665 ?
Cr2 O3 Na2 76.3(4) 2_655 3_665 ?
Si4 O3 Na2 134.5(3) . 2_655 ?
Cr2 O3 Na2 76.3(4) . 2_655 ?
Cr2 O3 Na2 76.9(4) 3_665 2_655 ?
Na2 O3 Na2 76.3(4) 3_665 2_655 ?
Si4 O3 Na2 134.5(3) . . ?
Cr2 O3 Na2 76.3(4) 3_665 . ?
Cr2 O3 Na2 76.9(4) 2_655 . ?
Na2 O3 Na2 76.3(4) 3_665 . ?
Na2 O3 Na2 76.3(4) 2_655 . ?
Si2 O4 Na1 137.8(5) . 3_665 ?
Si2 O4 Na2 133.0(4) . . ?
Na1 O4 Na2 76.8(4) 3_665 . ?
Si2 O4 Cr1 132.5(5) . . ?
Na1 O4 Cr1 76.7(2) 3_665 . ?
Na2 O4 Cr1 75.3(4) . . ?
Si2 O4 Cr2 132.9(4) . . ?
Na1 O4 Cr2 77.2(4) 3_665 . ?
Cr1 O4 Cr2 75.0(4) . . ?
Si2 O4 Cr1 138.2(5) . 3_665 ?
Na2 O4 Cr1 75.2(4) . 3_665 ?
Cr1 O4 Cr1 77.6(7) . 3_665 ?
Cr2 O4 Cr1 75.6(4) . 3_665 ?
Si2 O4 Na1 132.6(5) . . ?
Na1 O4 Na1 75.5(8) 3_665 . ?
Na2 O4 Na1 76.6(4) . . ?
Cr2 O4 Na1 76.4(4) . . ?
Cr1 O4 Na1 76.4(2) 3_665 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C8 H8D 109.5 . . ?
C7A C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
C7A C8 H8F 109.5 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
C2 C1 Si1 120.2(13) . . ?
C2 C1 H1A 107.3 . . ?
Si1 C1 H1A 107.3 . . ?
C2 C1 H1AB 107.3 . . ?
Si1 C1 H1AB 107.3 . . ?
H1A C1 H1AB 106.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 110.2(11) . . ?
C4 C3 H3A 109.6 . . ?
Si1 C3 H3A 109.6 . . ?
C4 C3 H3AB 109.6 . . ?
Si1 C3 H3AB 109.6 . . ?
H3A C3 H3AB 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 119.9(11) . . ?
C6 C5 H5A 107.4 . . ?
Si1 C5 H5A 107.4 . . ?
C6 C5 H5AB 107.4 . . ?
Si1 C5 H5AB 107.4 . . ?
H5A C5 H5AB 106.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si2 119.9(10) . . ?
C8 C7 H7A 107.4 . . ?
Si2 C7 H7A 107.4 . . ?
C8 C7 H7AB 107.4 . . ?
Si2 C7 H7AB 107.4 . . ?
H7A C7 H7AB 106.9 . . ?
C10 C9 Si2 114.1(10) . . ?
C10 C9 H9A 108.7 . . ?
Si2 C9 H9A 108.7 . . ?
C10 C9 H9AB 108.7 . . ?
Si2 C9 H9AB 108.7 . . ?
H9A C9 H9AB 107.6 . . ?
C12 C11 Si2 119.4(11) . . ?
C12 C11 H11A 107.5 . . ?
Si2 C11 H11A 107.5 . . ?
C12 C11 H11B 107.5 . . ?
Si2 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si3 121.9(12) . . ?
C14 C13 H13A 106.8 . . ?
Si3 C13 H13A 106.8 . . ?
C14 C13 H13B 106.8 . . ?
Si3 C13 H13B 106.8 . . ?
H13A C13 H13B 106.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Si4 116.4(8) . . ?
C16 C15 H15A 108.2 . . ?
Si4 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
Si4 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2A C1A Si1 111.8(14) . . ?
C2A C1A H1AA 109.3 . . ?
Si1 C1A H1AA 109.3 . . ?
C2A C1A H1AC 109.3 . . ?
Si1 C1A H1AC 109.3 . . ?
H1AA C1A H1AC 107.9 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4A C3A Si1 121.2(15) . . ?
C4A C3A H3AA 107.0 . . ?
Si1 C3A H3AA 107.0 . . ?
C4A C3A H3AC 107.0 . . ?
Si1 C3A H3AC 107.0 . . ?
H3AA C3A H3AC 106.8 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C5A Si1 114.8(13) . . ?
C6A C5A H5AA 108.6 . . ?
Si1 C5A H5AA 108.6 . . ?
C6A C5A H5AC 108.6 . . ?
Si1 C5A H5AC 108.6 . . ?
H5AA C5A H5AC 107.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C8 C7A Si2 115.9(8) . . ?
C8 C7A H7AA 108.3 . . ?
Si2 C7A H7AA 108.3 . . ?
C8 C7A H7AC 108.3 . . ?
Si2 C7A H7AC 108.3 . . ?
H7AA C7A H7AC 107.4 . . ?
C10A C9A Si2 122.0(15) . . ?
C10A C9A H9AA 106.8 . . ?
Si2 C9A H9AA 106.8 . . ?
C10A C9A H9AC 106.8 . . ?
Si2 C9A H9AC 106.8 . . ?
H9AA C9A H9AC 106.7 . . ?
C12A C11A Si2 147.4(13) . . ?
C12A C11A H11C 99.9 . . ?
Si2 C11A H11C 99.9 . . ?
C12A C11A H11D 99.9 . . ?
Si2 C11A H11D 99.9 . . ?
H11C C11A H11D 104.2 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14A C13A Si3 123.3(13) . . ?
C14A C13A H13C 106.5 . . ?
Si3 C13A H13C 106.5 . . ?
C14A C13A H13D 106.5 . . ?
Si3 C13A H13D 106.5 . . ?
H13C C13A H13D 106.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C16A C15A Si4 115.4(11) . . ?
C16A C15A H15C 108.4 . . ?
Si4 C15A H15C 108.4 . . ?
C16A C15A H15D 108.4 . . ?
Si4 C15A H15D 108.4 . . ?
H15C C15A H15D 107.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.052



_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_2_mo_ST212_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2149143'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H126 Cr3 O6 Si6'
_chemical_formula_weight         1196.08

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'
Cr Cr 0.3209 0.6236 '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                   13.8340(8)
_cell_length_b                   14.4338(9)
_cell_length_c                   18.5308(11)
_cell_angle_alpha                104.537(2)
_cell_angle_beta                 100.026(2)
_cell_angle_gamma                95.480(2)
_cell_volume                     3489.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      26.43

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113301
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.160
_diffrn_reflns_theta_max         25.680
_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             13257
_reflns_number_gt                10791
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+4.8681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13257
_refine_ls_number_parameters     943
_refine_ls_number_restraints     932
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_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
C19 C 0.7701(2) 0.8474(2) 0.41558(17) 0.0422(7) Uani 1 1 d . . . . .
H19 H 0.785303 0.856920 0.366877 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7112(2) 0.9293(2) 0.44597(19) 0.0542(8) Uani 1 1 d . . . . .
H20A H 0.748105 0.991898 0.448538 0.081 Uiso 1 1 calc R U . . .
H20B H 0.701659 0.928359 0.496974 0.081 Uiso 1 1 calc R U . . .
H20C H 0.646371 0.919703 0.411670 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8712(2) 0.8608(3) 0.47053(19) 0.0553(9) Uani 1 1 d . . . . .
H21A H 0.905082 0.926858 0.479989 0.083 Uiso 1 1 calc R U . . .
H21B H 0.912149 0.814504 0.447690 0.083 Uiso 1 1 calc R U . . .
H21C H 0.860631 0.849669 0.518775 0.083 Uiso 1 1 calc R U . . .
C22 C 0.76376(19) 0.6233(2) 0.35695(16) 0.0394(6) Uani 1 1 d . . . . .
H22 H 0.713031 0.565315 0.329799 0.047 Uiso 1 1 calc R U . . .
C23 C 0.8204(2) 0.6443(3) 0.29707(19) 0.0489(8) Uani 1 1 d . . . . .
H23A H 0.848683 0.586864 0.274527 0.073 Uiso 1 1 calc R U . . .
H23B H 0.873952 0.698589 0.321429 0.073 Uiso 1 1 calc R U . . .
H23C H 0.774787 0.660980 0.257104 0.073 Uiso 1 1 calc R U . . .
C24 C 0.8326(2) 0.5932(3) 0.4188(2) 0.0549(9) Uani 1 1 d . . . . .
H24A H 0.865109 0.539613 0.394841 0.082 Uiso 1 1 calc R U . . .
H24B H 0.793613 0.572403 0.452827 0.082 Uiso 1 1 calc R U . . .
H24C H 0.883065 0.648246 0.448264 0.082 Uiso 1 1 calc R U . . .
C25 C 0.62916(19) 0.7106(2) 0.46988(15) 0.0384(6) Uani 1 1 d . . . . .
H25 H 0.579220 0.756423 0.472688 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6978(2) 0.7387(3) 0.54920(17) 0.0496(8) Uani 1 1 d . . . . .
H26A H 0.659856 0.726999 0.586809 0.074 Uiso 1 1 calc R U . . .
H26B H 0.725345 0.807444 0.562941 0.074 Uiso 1 1 calc R U . . .
H26C H 0.752045 0.699709 0.548351 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5704(2) 0.6095(2) 0.45385(17) 0.0422(7) Uani 1 1 d . . . . .
H27A H 0.531850 0.608753 0.493395 0.063 Uiso 1 1 calc R U . . .
H27B H 0.616450 0.561991 0.453936 0.063 Uiso 1 1 calc R U . . .
H27C H 0.525318 0.593220 0.403985 0.063 Uiso 1 1 calc R U . . .
C28 C 0.36154(18) 0.7724(2) 0.46283(15) 0.0335(6) Uani 1 1 d . . . . .
H28 H 0.414800 0.731001 0.468663 0.040 Uiso 1 1 calc R U . . .
C29 C 0.41166(19) 0.8650(2) 0.45020(15) 0.0356(6) Uani 1 1 d . . . . .
H29A H 0.467033 0.895497 0.493092 0.053 Uiso 1 1 calc R U . . .
H29B H 0.363308 0.909838 0.446554 0.053 Uiso 1 1 calc R U . . .
H29C H 0.436625 0.848662 0.402898 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3273(2) 0.7961(2) 0.53910(16) 0.0456(7) Uani 1 1 d . . . . .
H30A H 0.382375 0.834300 0.579566 0.068 Uiso 1 1 calc R U . . .
H30B H 0.305850 0.735821 0.550855 0.068 Uiso 1 1 calc R U . . .
H30C H 0.271798 0.833260 0.535526 0.068 Uiso 1 1 calc R U . . .
C31 C 0.16760(18) 0.7687(2) 0.34175(16) 0.0354(6) Uani 1 1 d . . . . .
H31 H 0.202552 0.812635 0.317442 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1202(2) 0.8333(2) 0.4004(2) 0.0497(8) Uani 1 1 d . . . . .
H32A H 0.070826 0.864722 0.374351 0.075 Uiso 1 1 calc R U . . .
H32B H 0.171609 0.882685 0.436553 0.075 Uiso 1 1 calc R U . . .
H32C H 0.087862 0.793823 0.427882 0.075 Uiso 1 1 calc R U . . .
C33 C 0.0876(2) 0.6997(2) 0.27781(17) 0.0445(7) Uani 1 1 d . . . . .
H33A H 0.042383 0.737331 0.254582 0.067 Uiso 1 1 calc R U . . .
H33B H 0.050222 0.655632 0.299016 0.067 Uiso 1 1 calc R U . . .
H33C H 0.119268 0.662176 0.239052 0.067 Uiso 1 1 calc R U . . .
C34 C 0.20353(18) 0.5893(2) 0.40235(16) 0.0360(6) Uani 1 1 d . . . . .
H34 H 0.169023 0.543502 0.352411 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1241(2) 0.6052(2) 0.45124(19) 0.0461(7) Uani 1 1 d . . . . .
H35A H 0.099393 0.543559 0.459571 0.069 Uiso 1 1 calc R U . . .
H35B H 0.069052 0.630117 0.424839 0.069 Uiso 1 1 calc R U . . .
H35C H 0.153329 0.651887 0.500442 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2828(2) 0.5366(2) 0.43705(19) 0.0454(7) Uani 1 1 d . . . . .
H36A H 0.251541 0.474035 0.439726 0.068 Uiso 1 1 calc R U . . .
H36B H 0.315098 0.575929 0.488434 0.068 Uiso 1 1 calc R U . . .
H36C H 0.332493 0.526154 0.405161 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5855(2) 0.4882(3) 0.15791(17) 0.0500(8) Uani 1 1 d . . . . .
H37 H 0.646041 0.517359 0.198567 0.060 Uiso 1 1 calc R U . . .
C38 C 0.5555(3) 0.5688(3) 0.12170(18) 0.0583(9) Uani 1 1 d . . . . .
H38A H 0.612134 0.595962 0.104492 0.088 Uiso 1 1 calc R U . . .
H38B H 0.535128 0.619775 0.159424 0.088 Uiso 1 1 calc R U . . .
H38C H 0.500166 0.541906 0.078082 0.088 Uiso 1 1 calc R U . . .
C39 C 0.6173(3) 0.4079(3) 0.0978(2) 0.0696(11) Uani 1 1 d . . . . .
H39A H 0.675040 0.434857 0.081617 0.104 Uiso 1 1 calc R U . . .
H39B H 0.562439 0.382694 0.053612 0.104 Uiso 1 1 calc R U . . .
H39C H 0.634695 0.355392 0.120064 0.104 Uiso 1 1 calc R U . . .
C40 C 0.5483(2) 0.3898(3) 0.28334(19) 0.0494(8) Uani 1 1 d . . . . .
H40 H 0.587673 0.446328 0.324341 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6231(3) 0.3199(4) 0.2632(3) 0.0861(15) Uani 1 1 d . . . . .
H41A H 0.645535 0.294342 0.306543 0.129 Uiso 1 1 calc R U . . .
H41B H 0.680277 0.354538 0.251522 0.129 Uiso 1 1 calc R U . . .
H41C H 0.591225 0.266268 0.218744 0.129 Uiso 1 1 calc R U . . .
C42 C 0.4727(3) 0.3450(2) 0.3209(2) 0.0540(8) Uani 1 1 d . . . . .
H42A H 0.507592 0.328753 0.365784 0.081 Uiso 1 1 calc R U . . .
H42B H 0.434187 0.286128 0.284507 0.081 Uiso 1 1 calc R U . . .
H42C H 0.427835 0.391393 0.336341 0.081 Uiso 1 1 calc R U . . .
C43 C 0.3832(2) 0.3549(2) 0.13781(18) 0.0485(8) Uani 1 1 d . . . . .
H43 H 0.330062 0.350211 0.167595 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3373(3) 0.3921(3) 0.07179(18) 0.0620(10) Uani 1 1 d . . . . .
H44A H 0.275710 0.349423 0.043645 0.093 Uiso 1 1 calc R U . . .
H44B H 0.383869 0.393088 0.037663 0.093 Uiso 1 1 calc R U . . .
H44C H 0.322654 0.457705 0.091524 0.093 Uiso 1 1 calc R U . . .
C45 C 0.4037(3) 0.2499(3) 0.1085(3) 0.0781(13) Uani 1 1 d . . . . .
H45A H 0.343162 0.209679 0.075716 0.117 Uiso 1 1 calc R U . . .
H45B H 0.424703 0.223988 0.151859 0.117 Uiso 1 1 calc R U . . .
H45C H 0.456393 0.249415 0.079228 0.117 Uiso 1 1 calc R U . . .
Cr1 Cr 0.60409(3) 0.82385(3) 0.25973(2) 0.03345(11) Uani 1 1 d . . . . .
Cr2 Cr 0.45592(3) 0.68096(3) 0.28662(2) 0.03094(11) Uani 1 1 d . . . . .
O1 O 0.70450(13) 0.89587(16) 0.23447(12) 0.0445(5) Uani 1 1 d . . . . .
O2 O 0.45786(12) 0.80247(13) 0.24990(10) 0.0324(4) Uani 1 1 d . . . . .
O3 O 0.60411(12) 0.72384(14) 0.31574(10) 0.0336(4) Uani 1 1 d . . . . .
O4 O 0.31886(12) 0.65524(14) 0.30759(10) 0.0343(4) Uani 1 1 d . . . . .
O5 O 0.43659(12) 0.53429(13) 0.24875(10) 0.0336(4) Uani 1 1 d . . . . .
Si1 Si 0.79447(5) 0.93801(6) 0.20043(5) 0.03914(19) Uani 1 1 d . . . . .
Si2 Si 0.38274(5) 0.85908(6) 0.20217(4) 0.03518(18) Uani 1 1 d . . . . .
Si3 Si 0.69204(5) 0.72520(6) 0.38984(4) 0.03385(17) Uani 1 1 d . . . . .
Si4 Si 0.26293(5) 0.69850(5) 0.37889(4) 0.03030(16) Uani 1 1 d . . . . .
Si5 Si 0.48924(5) 0.44261(6) 0.20627(4) 0.03486(17) Uani 1 1 d . . . . .
C1 C 0.8784(3) 0.8463(3) 0.1816(2) 0.0366(9) Uani 0.716(3) 1 d . U P A 1
H1 H 0.898437 0.830766 0.231274 0.044 Uiso 0.716(3) 1 calc R U P A 1
C2 C 0.9770(3) 0.8756(4) 0.1595(3) 0.0513(11) Uani 0.716(3) 1 d . U P A 1
H2A H 1.020369 0.826403 0.163291 0.077 Uiso 0.716(3) 1 calc R U P A 1
H2B H 1.009606 0.938112 0.194076 0.077 Uiso 0.716(3) 1 calc R U P A 1
H2C H 0.963610 0.880785 0.107080 0.077 Uiso 0.716(3) 1 calc R U P A 1
C3 C 0.8208(12) 0.7494(11) 0.1256(9) 0.052(3) Uani 0.716(3) 1 d . U P A 1
H3A H 0.862053 0.697873 0.125981 0.078 Uiso 0.716(3) 1 calc R U P A 1
H3B H 0.804991 0.757163 0.074010 0.078 Uiso 0.716(3) 1 calc R U P A 1
H3C H 0.759219 0.732262 0.141666 0.078 Uiso 0.716(3) 1 calc R U P A 1
Cr3 Cr 0.29175(11) 0.52430(11) 0.24350(9) 0.0297(3) Uani 0.782(5) 1 d . U P B 1
C4 C 0.8652(3) 1.0562(3) 0.2675(2) 0.0344(8) Uani 0.716(3) 1 d . U P A 1
H4 H 0.902601 1.090440 0.237854 0.041 Uiso 0.716(3) 1 calc R U P A 1
C5 C 0.7956(4) 1.1230(4) 0.3029(3) 0.0526(12) Uani 0.716(3) 1 d . U P A 1
H5A H 0.835121 1.178543 0.342408 0.079 Uiso 0.716(3) 1 calc R U P A 1
H5B H 0.751138 1.087151 0.325490 0.079 Uiso 0.716(3) 1 calc R U P A 1
H5C H 0.756339 1.145805 0.263221 0.079 Uiso 0.716(3) 1 calc R U P A 1
C6 C 0.9398(4) 1.0362(4) 0.3309(3) 0.0540(12) Uani 0.716(3) 1 d . U P A 1
H6A H 0.973228 1.097664 0.366676 0.081 Uiso 0.716(3) 1 calc R U P A 1
H6B H 0.988999 1.000222 0.308719 0.081 Uiso 0.716(3) 1 calc R U P A 1
H6C H 0.904899 0.997926 0.357871 0.081 Uiso 0.716(3) 1 calc R U P A 1
C7 C 0.7366(3) 0.9635(3) 0.1023(2) 0.0419(9) Uani 0.716(3) 1 d . U P A 1
H7 H 0.683650 0.907192 0.075665 0.050 Uiso 0.716(3) 1 calc R U P A 1
C8 C 0.8072(4) 0.9648(4) 0.0473(3) 0.0557(12) Uani 0.716(3) 1 d . U P A 1
H8A H 0.770791 0.972919 -0.000513 0.084 Uiso 0.716(3) 1 calc R U P A 1
H8B H 0.834452 0.903753 0.037083 0.084 Uiso 0.716(3) 1 calc R U P A 1
H8C H 0.861435 1.018739 0.070193 0.084 Uiso 0.716(3) 1 calc R U P A 1
C9 C 0.6827(6) 1.0529(7) 0.1128(5) 0.0540(16) Uani 0.716(3) 1 d . U P A 1
H9A H 0.643376 1.053459 0.063556 0.081 Uiso 0.716(3) 1 calc R U P A 1
H9B H 0.731646 1.111647 0.132817 0.081 Uiso 0.716(3) 1 calc R U P A 1
H9C H 0.638793 1.050442 0.148648 0.081 Uiso 0.716(3) 1 calc R U P A 1
C10 C 0.4538(4) 0.9113(4) 0.1451(3) 0.0446(11) Uani 0.754(4) 1 d . U P C 1
H10 H 0.520140 0.939618 0.178805 0.054 Uiso 0.754(4) 1 calc R U P C 1
C11 C 0.4740(4) 0.8371(5) 0.0771(3) 0.0552(13) Uani 0.754(4) 1 d . U P C 1
H11A H 0.519271 0.868670 0.052397 0.083 Uiso 0.754(4) 1 calc R U P C 1
H11B H 0.411389 0.809180 0.040722 0.083 Uiso 0.754(4) 1 calc R U P C 1
H11C H 0.504184 0.785754 0.094469 0.083 Uiso 0.754(4) 1 calc R U P C 1
C12 C 0.4120(3) 0.9958(4) 0.1184(3) 0.0545(11) Uani 0.754(4) 1 d . U P C 1
H12A H 0.456741 1.021282 0.090045 0.082 Uiso 0.754(4) 1 calc R U P C 1
H12B H 0.406605 1.047185 0.162809 0.082 Uiso 0.754(4) 1 calc R U P C 1
H12C H 0.346269 0.972165 0.085308 0.082 Uiso 0.754(4) 1 calc R U P C 1
C13 C 0.3473(3) 0.9549(3) 0.2819(2) 0.0377(9) Uani 0.754(4) 1 d . U P C 1
H13 H 0.331150 0.919959 0.319538 0.045 Uiso 0.754(4) 1 calc R U P C 1
C14 C 0.4362(3) 1.0320(3) 0.3252(2) 0.0446(10) Uani 0.754(4) 1 d . U P C 1
H14A H 0.418111 1.075313 0.369068 0.067 Uiso 0.754(4) 1 calc R U P C 1
H14B H 0.455555 1.069556 0.291282 0.067 Uiso 0.754(4) 1 calc R U P C 1
H14C H 0.491958 1.000657 0.342853 0.067 Uiso 0.754(4) 1 calc R U P C 1
C15 C 0.2548(3) 1.0009(4) 0.2601(3) 0.0536(12) Uani 0.754(4) 1 d . U P C 1
H15A H 0.243359 1.047123 0.305348 0.080 Uiso 0.754(4) 1 calc R U P C 1
H15B H 0.197115 0.950242 0.239262 0.080 Uiso 0.754(4) 1 calc R U P C 1
H15C H 0.265017 1.034630 0.221624 0.080 Uiso 0.754(4) 1 calc R U P C 1
C16 C 0.2644(11) 0.7804(7) 0.1508(9) 0.0374(17) Uani 0.754(4) 1 d . U P C 1
H16 H 0.223610 0.776857 0.189853 0.045 Uiso 0.754(4) 1 calc R U P C 1
C17 C 0.2015(10) 0.8207(7) 0.0898(8) 0.066(2) Uani 0.754(4) 1 d . U P C 1
H17A H 0.137275 0.779079 0.069062 0.100 Uiso 0.754(4) 1 calc R U P C 1
H17B H 0.237031 0.821523 0.048595 0.100 Uiso 0.754(4) 1 calc R U P C 1
H17C H 0.190752 0.886545 0.113689 0.100 Uiso 0.754(4) 1 calc R U P C 1
C18 C 0.2746(9) 0.6764(7) 0.1113(8) 0.046(2) Uani 0.754(4) 1 d . U P C 1
H18A H 0.209173 0.636562 0.096217 0.069 Uiso 0.754(4) 1 calc R U P C 1
H18B H 0.318828 0.650682 0.146354 0.069 Uiso 0.754(4) 1 calc R U P C 1
H18C H 0.302374 0.675298 0.065951 0.069 Uiso 0.754(4) 1 calc R U P C 1
C46 C -0.0150(4) 0.3921(4) 0.0961(3) 0.0526(12) Uani 0.782(5) 1 d . U P B 1
H46 H -0.074928 0.341518 0.080776 0.063 Uiso 0.782(5) 1 calc R U P B 1
C47 C 0.0342(5) 0.3825(6) 0.0261(3) 0.0708(18) Uani 0.782(5) 1 d . U P B 1
H47A H -0.012189 0.394292 -0.015905 0.106 Uiso 0.782(5) 1 calc R U P B 1
H47B H 0.051354 0.317127 0.010393 0.106 Uiso 0.782(5) 1 calc R U P B 1
H47C H 0.094496 0.429965 0.039573 0.106 Uiso 0.782(5) 1 calc R U P B 1
C48 C -0.0528(6) 0.4951(5) 0.1173(5) 0.076(2) Uani 0.782(5) 1 d . U P B 1
H48A H -0.100321 0.501424 0.073568 0.114 Uiso 0.782(5) 1 calc R U P B 1
H48B H 0.003859 0.546749 0.130453 0.114 Uiso 0.782(5) 1 calc R U P B 1
H48C H -0.085161 0.500200 0.160915 0.114 Uiso 0.782(5) 1 calc R U P B 1
C49 C -0.0017(3) 0.3789(3) 0.2601(2) 0.0497(10) Uani 0.782(5) 1 d . U P B 1
H49 H -0.000783 0.449885 0.281751 0.060 Uiso 0.782(5) 1 calc R U P B 1
C50 C -0.1142(4) 0.3356(6) 0.2312(4) 0.074(2) Uani 0.782(5) 1 d . U P B 1
H50A H -0.148554 0.349758 0.273784 0.111 Uiso 0.782(5) 1 calc R U P B 1
H50B H -0.120478 0.265365 0.209945 0.111 Uiso 0.782(5) 1 calc R U P B 1
H50C H -0.143827 0.364513 0.191646 0.111 Uiso 0.782(5) 1 calc R U P B 1
C51 C 0.0473(4) 0.3436(4) 0.3265(3) 0.0628(12) Uani 0.782(5) 1 d . U P B 1
H51A H 0.015897 0.365685 0.370016 0.094 Uiso 0.782(5) 1 calc R U P B 1
H51B H 0.118068 0.369750 0.340795 0.094 Uiso 0.782(5) 1 calc R U P B 1
H51C H 0.039348 0.272787 0.311286 0.094 Uiso 0.782(5) 1 calc R U P B 1
C52 C 0.1141(5) 0.2376(5) 0.1501(4) 0.0637(17) Uani 0.782(5) 1 d . U P B 1
H52 H 0.152997 0.243057 0.110232 0.076 Uiso 0.782(5) 1 calc R U P B 1
C53 C 0.0320(6) 0.1523(6) 0.1090(5) 0.080(2) Uani 0.782(5) 1 d . U P B 1
H53A H 0.061901 0.095061 0.088435 0.120 Uiso 0.782(5) 1 calc R U P B 1
H53B H -0.010691 0.168537 0.067329 0.120 Uiso 0.782(5) 1 calc R U P B 1
H53C H -0.007673 0.138621 0.145118 0.120 Uiso 0.782(5) 1 calc R U P B 1
C54 C 0.1885(6) 0.2084(7) 0.2105(5) 0.100(3) Uani 0.782(5) 1 d . U P B 1
H54A H 0.220510 0.155352 0.185096 0.150 Uiso 0.782(5) 1 calc R U P B 1
H54B H 0.152868 0.187212 0.246248 0.150 Uiso 0.782(5) 1 calc R U P B 1
H54C H 0.239020 0.264075 0.238407 0.150 Uiso 0.782(5) 1 calc R U P B 1
O6 O 0.16837(19) 0.4477(2) 0.20852(18) 0.0386(7) Uani 0.782(5) 1 d . U P B 1
Si6 Si 0.06863(10) 0.36870(15) 0.17959(11) 0.0431(5) Uani 0.782(5) 1 d . U P B
1
C1A C 0.8064(7) 0.8413(7) 0.1200(5) 0.0338(18) Uani 0.284(3) 1 d . U P A 2
H1A H 0.739570 0.824560 0.085335 0.041 Uiso 0.284(3) 1 calc R U P A 2
C2A C 0.8775(8) 0.8756(8) 0.0739(6) 0.042(2) Uani 0.284(3) 1 d . U P A 2
H2AA H 0.860841 0.834236 0.021367 0.063 Uiso 0.284(3) 1 calc R U P A 2
H2AB H 0.945880 0.871926 0.096896 0.063 Uiso 0.284(3) 1 calc R U P A 2
H2AC H 0.871155 0.942683 0.073844 0.063 Uiso 0.284(3) 1 calc R U P A 2
C3A C 0.835(3) 0.745(3) 0.1313(19) 0.034(3) Uani 0.284(3) 1 d . U P A 2
H3AA H 0.835171 0.700839 0.081720 0.051 Uiso 0.284(3) 1 calc R U P A 2
H3AB H 0.786761 0.716695 0.155498 0.051 Uiso 0.284(3) 1 calc R U P A 2
H3AC H 0.901248 0.756716 0.163853 0.051 Uiso 0.284(3) 1 calc R U P A 2
Cr3A Cr 0.2886(4) 0.4965(4) 0.2552(3) 0.0283(9) Uani 0.218(5) 1 d . U P B 2
C4A C 0.9148(6) 0.9426(7) 0.2871(5) 0.0302(18) Uani 0.284(3) 1 d . U P A 2
H4A H 0.912996 0.877570 0.297144 0.036 Uiso 0.284(3) 1 calc R U P A 2
C5A C 0.9137(9) 1.0193(9) 0.3620(7) 0.045(3) Uani 0.284(3) 1 d . U P A 2
H5AA H 0.971695 1.019114 0.400720 0.067 Uiso 0.284(3) 1 calc R U P A 2
H5AB H 0.853012 1.004085 0.379858 0.067 Uiso 0.284(3) 1 calc R U P A 2
H5AC H 0.915628 1.083379 0.352816 0.067 Uiso 0.284(3) 1 calc R U P A 2
C6A C 1.0116(7) 0.9662(9) 0.2609(6) 0.044(2) Uani 0.284(3) 1 d . U P A 2
H6AA H 1.068242 0.974342 0.303032 0.066 Uiso 0.284(3) 1 calc R U P A 2
H6AB H 1.010504 1.026072 0.245211 0.066 Uiso 0.284(3) 1 calc R U P A 2
H6AC H 1.017632 0.913049 0.217834 0.066 Uiso 0.284(3) 1 calc R U P A 2
C7A C 0.7743(8) 1.0468(8) 0.1956(6) 0.0394(19) Uani 0.284(3) 1 d . U P A 2
H7A H 0.840121 1.083548 0.197217 0.047 Uiso 0.284(3) 1 calc R U P A 2
C8A C 0.7291(12) 1.1098(11) 0.2590(8) 0.070(4) Uani 0.284(3) 1 d . U P A 2
H8AA H 0.727125 1.174500 0.251632 0.105 Uiso 0.284(3) 1 calc R U P A 2
H8AB H 0.770016 1.114885 0.309032 0.105 Uiso 0.284(3) 1 calc R U P A 2
H8AC H 0.661542 1.079452 0.256262 0.105 Uiso 0.284(3) 1 calc R U P A 2
C9A C 0.7089(15) 1.0411(18) 0.1186(13) 0.049(4) Uani 0.284(3) 1 d . U P A 2
H9AA H 0.713050 1.105455 0.109927 0.073 Uiso 0.284(3) 1 calc R U P A 2
H9AB H 0.639924 1.017873 0.118576 0.073 Uiso 0.284(3) 1 calc R U P A 2
H9AC H 0.731634 0.996286 0.078033 0.073 Uiso 0.284(3) 1 calc R U P A 2
C10A C 0.4583(11) 0.8754(13) 0.1162(10) 0.039(3) Uani 0.246(4) 1 d . U P C 2
H10A H 0.523433 0.915524 0.143660 0.047 Uiso 0.246(4) 1 calc R U P C 2
C11A C 0.4839(13) 0.7802(13) 0.0741(9) 0.053(3) Uani 0.246(4) 1 d . U P C 2
H11D H 0.536904 0.792232 0.047318 0.079 Uiso 0.246(4) 1 calc R U P C 2
H11E H 0.425075 0.742608 0.037155 0.079 Uiso 0.246(4) 1 calc R U P C 2
H11F H 0.506319 0.743917 0.110479 0.079 Uiso 0.246(4) 1 calc R U P C 2
C12A C 0.4117(11) 0.9311(13) 0.0627(8) 0.059(3) Uani 0.246(4) 1 d . U P C 2
H12D H 0.461342 0.952613 0.036362 0.088 Uiso 0.246(4) 1 calc R U P C 2
H12E H 0.387815 0.987440 0.092201 0.088 Uiso 0.246(4) 1 calc R U P C 2
H12F H 0.355850 0.888921 0.025217 0.088 Uiso 0.246(4) 1 calc R U P C 2
C13A C 0.3802(8) 0.9889(8) 0.2473(6) 0.030(2) Uani 0.246(4) 1 d . U P C 2
H13A H 0.355578 1.020323 0.206665 0.036 Uiso 0.246(4) 1 calc R U P C 2
C14A C 0.4831(8) 1.0444(8) 0.2927(7) 0.036(3) Uani 0.246(4) 1 d . U P C 2
H14D H 0.477510 1.112582 0.313895 0.055 Uiso 0.246(4) 1 calc R U P C 2
H14E H 0.530379 1.039533 0.258642 0.055 Uiso 0.246(4) 1 calc R U P C 2
H14F H 0.506600 1.016090 0.334217 0.055 Uiso 0.246(4) 1 calc R U P C 2
C15A C 0.3072(10) 0.9950(9) 0.3011(7) 0.036(3) Uani 0.246(4) 1 d . U P C 2
H15D H 0.301872 1.062963 0.323569 0.055 Uiso 0.246(4) 1 calc R U P C 2
H15E H 0.331101 0.965367 0.341752 0.055 Uiso 0.246(4) 1 calc R U P C 2
H15F H 0.241836 0.960495 0.272552 0.055 Uiso 0.246(4) 1 calc R U P C 2
C16A C 0.266(4) 0.760(3) 0.148(3) 0.040(3) Uani 0.246(4) 1 d . U P C 2
H16A H 0.225266 0.753684 0.186257 0.048 Uiso 0.246(4) 1 calc R U P C 2
C17A C 0.204(3) 0.796(3) 0.090(3) 0.066(2) Uani 0.246(4) 1 d . U P C 2
H17D H 0.152687 0.744052 0.058123 0.100 Uiso 0.246(4) 1 calc R U P C 2
H17E H 0.245942 0.819271 0.058923 0.100 Uiso 0.246(4) 1 calc R U P C 2
H17F H 0.173119 0.849942 0.116248 0.100 Uiso 0.246(4) 1 calc R U P C 2
C18A C 0.292(3) 0.659(3) 0.114(3) 0.045(4) Uani 0.246(4) 1 d . U P C 2
H18D H 0.231487 0.617079 0.082379 0.068 Uiso 0.246(4) 1 calc R U P C 2
H18E H 0.318709 0.632186 0.155237 0.068 Uiso 0.246(4) 1 calc R U P C 2
H18F H 0.340951 0.664440 0.082486 0.068 Uiso 0.246(4) 1 calc R U P C 2
C46A C -0.0115(15) 0.3708(15) 0.1253(11) 0.052(2) Uani 0.218(5) 1 d . U P B 2
H46A H -0.072057 0.320875 0.107101 0.062 Uiso 0.218(5) 1 calc R U P B 2
C47A C 0.0297(19) 0.3774(19) 0.0537(13) 0.055(3) Uani 0.218(5) 1 d . U P B 2
H47D H -0.020721 0.395981 0.018015 0.082 Uiso 0.218(5) 1 calc R U P B 2
H47E H 0.046574 0.314345 0.029047 0.082 Uiso 0.218(5) 1 calc R U P B 2
H47F H 0.089272 0.426024 0.068871 0.082 Uiso 0.218(5) 1 calc R U P B 2
C48A C -0.044(2) 0.4625(17) 0.1176(17) 0.057(3) Uani 0.218(5) 1 d . U P B 2
H48D H -0.087321 0.451668 0.067754 0.085 Uiso 0.218(5) 1 calc R U P B 2
H48E H 0.014688 0.509503 0.122122 0.085 Uiso 0.218(5) 1 calc R U P B 2
H48F H -0.079373 0.487456 0.157894 0.085 Uiso 0.218(5) 1 calc R U P B 2
C49A C 0.0082(13) 0.3124(15) 0.2769(10) 0.059(3) Uani 0.218(5) 1 d . U P B 2
H49A H 0.019792 0.383523 0.302129 0.071 Uiso 0.218(5) 1 calc R U P B 2
C50A C -0.0946(19) 0.312(3) 0.2554(18) 0.082(6) Uani 0.218(5) 1 d . U P B 2
H50D H -0.130369 0.266731 0.276553 0.123 Uiso 0.218(5) 1 calc R U P B 2
H50E H -0.114516 0.291928 0.199718 0.123 Uiso 0.218(5) 1 calc R U P B 2
H50F H -0.110477 0.377196 0.274983 0.123 Uiso 0.218(5) 1 calc R U P B 2
C51A C 0.0690(15) 0.2930(17) 0.3409(10) 0.067(4) Uani 0.218(5) 1 d . U P B 2
H51D H 0.028730 0.286147 0.378418 0.100 Uiso 0.218(5) 1 calc R U P B 2
H51E H 0.123394 0.346622 0.364296 0.100 Uiso 0.218(5) 1 calc R U P B 2
H51F H 0.096292 0.232957 0.323873 0.100 Uiso 0.218(5) 1 calc R U P B 2
C52A C 0.0978(16) 0.2527(14) 0.1266(11) 0.038(3) Uani 0.218(5) 1 d . U P B 2
H52A H 0.130510 0.280738 0.091291 0.046 Uiso 0.218(5) 1 calc R U P B 2
C53A C 0.1672(16) 0.2172(13) 0.1836(11) 0.041(3) Uani 0.218(5) 1 d . U P B 2
H53D H 0.131090 0.200363 0.220683 0.061 Uiso 0.218(5) 1 calc R U P B 2
H53E H 0.223023 0.268330 0.210199 0.061 Uiso 0.218(5) 1 calc R U P B 2
H53F H 0.192274 0.159897 0.156666 0.061 Uiso 0.218(5) 1 calc R U P B 2
C54A C 0.0058(16) 0.1733(14) 0.0871(14) 0.045(4) Uani 0.218(5) 1 d . U P B 2
H54D H 0.028196 0.113046 0.062597 0.068 Uiso 0.218(5) 1 calc R U P B 2
H54E H -0.037109 0.195027 0.048550 0.068 Uiso 0.218(5) 1 calc R U P B 2
H54F H -0.031429 0.162036 0.125250 0.068 Uiso 0.218(5) 1 calc R U P B 2
O6A O 0.1742(7) 0.4114(9) 0.2314(7) 0.039(2) Uani 0.218(5) 1 d . U P B 2
Si6A Si 0.0757(3) 0.3293(6) 0.1972(3) 0.0358(12) Uani 0.218(5) 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C19 C21 1.544(4) . ?
C19 C20 1.546(4) . ?
C19 Si3 1.882(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.537(4) . ?
C22 C23 1.538(4) . ?
C22 Si3 1.886(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.533(4) . ?
C25 C26 1.539(4) . ?
C25 Si3 1.890(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.536(4) . ?
C28 C30 1.536(4) . ?
C28 Si4 1.889(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.528(4) . ?
C31 C33 1.536(4) . ?
C31 Si4 1.878(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.535(4) . ?
C34 C35 1.540(4) . ?
C34 Si4 1.889(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.536(5) . ?
C37 C39 1.549(5) . ?
C37 Si5 1.885(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.532(4) . ?
C40 C41 1.541(4) . ?
C40 Si5 1.884(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.521(5) . ?
C43 C45 1.548(5) . ?
C43 Si5 1.886(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cr1 O1 1.850(2) . ?
Cr1 O3 1.978(2) . ?
Cr1 O2 1.9862(17) . ?
Cr1 Cr2 2.9611(6) . ?
Cr2 O4 2.0195(17) . ?
Cr2 O3 2.0204(17) . ?
Cr2 O5 2.0314(19) . ?
Cr2 O2 2.034(2) . ?
Cr2 Cr3 2.8965(16) . ?
O1 Si1 1.624(2) . ?
O2 Si2 1.654(2) . ?
O3 Si3 1.6631(19) . ?
O4 Si4 1.6638(18) . ?
O4 Cr3 1.925(2) . ?
O4 Cr3A 2.219(6) . ?
O5 Si5 1.6619(19) . ?
O5 Cr3 1.979(2) . ?
O5 Cr3A 2.099(6) . ?
Si1 C7A 1.642(10) . ?
Si1 C1A 1.811(9) . ?
Si1 C1 1.851(4) . ?
Si1 C4 1.899(4) . ?
Si1 C7 1.991(4) . ?
Si1 C4A 2.086(9) . ?
Si2 C10 1.810(5) . ?
Si2 C16 1.853(14) . ?
Si2 C13A 1.858(10) . ?
Si2 C13 1.922(4) . ?
Si2 C16A 1.98(4) . ?
Si2 C10A 2.099(16) . ?
C1 C2 1.542(5) . ?
C1 C3 1.562(15) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cr3 O6 1.858(3) . ?
C4 C6 1.527(6) . ?
C4 C5 1.537(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.531(6) . ?
C7 C9 1.539(9) . ?
C7 H7 1.0000 . ?
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 1.521(7) . ?
C10 C12 1.550(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(5) . ?
C13 C15 1.535(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.528(8) . ?
C16 C17 1.567(11) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C46 C47 1.549(6) . ?
C46 C48 1.601(7) . ?
C46 Si6 1.887(6) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.524(7) . ?
C49 C50 1.567(7) . ?
C49 Si6 1.901(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.533(8) . ?
C52 C54 1.552(9) . ?
C52 Si6 2.026(8) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O6 Si6 1.620(3) . ?
C1A C3A 1.53(4) . ?
C1A C2A 1.535(13) . ?
C1A H1A 1.0000 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
Cr3A O6A 1.823(11) . ?
C4A C6A 1.539(12) . ?
C4A C5A 1.546(14) . ?
C4A H4A 1.0000 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C9A 1.53(2) . ?
C7A C8A 1.559(15) . ?
C7A H7A 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.51(2) . ?
C10A C12A 1.523(19) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C15A 1.531(15) . ?
C13A C14A 1.551(14) . ?
C13A H13A 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.47(3) . ?
C16A C18A 1.54(3) . ?
C16A H16A 1.0000 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C46A C48A 1.47(3) . ?
C46A C47A 1.55(3) . ?
C46A Si6A 1.89(2) . ?
C46A H46A 1.0000 . ?
C47A C48A 1.97(4) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A C50A 1.41(3) . ?
C49A C51A 1.43(3) . ?
C49A Si6A 1.932(17) . ?
C49A H49A 1.0000 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A C53A 1.52(2) . ?
C52A C54A 1.56(2) . ?
C52A Si6A 1.58(2) . ?
C52A H52A 1.0000 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
O6A Si6A 1.636(11) . ?

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
C21 C19 C20 109.7(2) . . ?
C21 C19 Si3 116.6(2) . . ?
C20 C19 Si3 111.4(2) . . ?
C21 C19 H19 106.2 . . ?
C20 C19 H19 106.2 . . ?
Si3 C19 H19 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.7(2) . . ?
C24 C22 Si3 117.1(2) . . ?
C23 C22 Si3 110.2(2) . . ?
C24 C22 H22 106.0 . . ?
C23 C22 H22 106.0 . . ?
Si3 C22 H22 106.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.1(3) . . ?
C27 C25 Si3 112.94(19) . . ?
C26 C25 Si3 114.90(19) . . ?
C27 C25 H25 106.0 . . ?
C26 C25 H25 106.1 . . ?
Si3 C25 H25 106.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 110.0(2) . . ?
C29 C28 Si4 113.81(19) . . ?
C30 C28 Si4 114.46(18) . . ?
C29 C28 H28 105.9 . . ?
C30 C28 H28 105.9 . . ?
Si4 C28 H28 105.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.7(2) . . ?
C32 C31 Si4 116.9(2) . . ?
C33 C31 Si4 109.7(2) . . ?
C32 C31 H31 106.3 . . ?
C33 C31 H31 106.3 . . ?
Si4 C31 H31 106.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 110.2(2) . . ?
C36 C34 Si4 110.79(18) . . ?
C35 C34 Si4 117.3(2) . . ?
C36 C34 H34 105.9 . . ?
C35 C34 H34 105.9 . . ?
Si4 C34 H34 105.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 109.0(3) . . ?
C38 C37 Si5 113.5(2) . . ?
C39 C37 Si5 114.1(3) . . ?
C38 C37 H37 106.5 . . ?
C39 C37 H37 106.5 . . ?
Si5 C37 H37 106.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 109.9(3) . . ?
C42 C40 Si5 113.1(2) . . ?
C41 C40 Si5 117.1(2) . . ?
C42 C40 H40 105.2 . . ?
C41 C40 H40 105.2 . . ?
Si5 C40 H40 105.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 110.6(3) . . ?
C44 C43 Si5 113.2(2) . . ?
C45 C43 Si5 116.1(3) . . ?
C44 C43 H43 105.3 . . ?
C45 C43 H43 105.3 . . ?
Si5 C43 H43 105.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 Cr1 O3 132.78(8) . . ?
O1 Cr1 O2 142.44(9) . . ?
O3 Cr1 O2 84.79(7) . . ?
O1 Cr1 Cr2 170.71(7) . . ?
O3 Cr1 Cr2 42.78(5) . . ?
O2 Cr1 Cr2 43.18(6) . . ?
O4 Cr2 O3 154.84(7) . . ?
O4 Cr2 O5 82.23(7) . . ?
O3 Cr2 O5 106.06(7) . . ?
O4 Cr2 O2 105.66(7) . . ?
O3 Cr2 O2 82.49(7) . . ?
O5 Cr2 O2 142.41(7) . . ?
O4 Cr2 Cr3 41.50(6) . . ?
O3 Cr2 Cr3 148.33(7) . . ?
O5 Cr2 Cr3 43.04(6) . . ?
O2 Cr2 Cr3 125.22(6) . . ?
O4 Cr2 Cr1 145.88(6) . . ?
O3 Cr2 Cr1 41.68(6) . . ?
O5 Cr2 Cr1 128.83(5) . . ?
O2 Cr2 Cr1 41.94(5) . . ?
Cr3 Cr2 Cr1 155.62(4) . . ?
Si1 O1 Cr1 168.21(15) . . ?
Si2 O2 Cr1 122.46(11) . . ?
Si2 O2 Cr2 140.32(10) . . ?
Cr1 O2 Cr2 94.88(8) . . ?
Si3 O3 Cr1 123.95(10) . . ?
Si3 O3 Cr2 134.40(11) . . ?
Cr1 O3 Cr2 95.55(8) . . ?
Si4 O4 Cr3 125.00(12) . . ?
Si4 O4 Cr2 135.22(10) . . ?
Cr3 O4 Cr2 94.47(9) . . ?
Si4 O4 Cr3A 116.64(18) . . ?
Cr2 O4 Cr3A 98.70(15) . . ?
Si5 O5 Cr3 122.33(11) . . ?
Si5 O5 Cr2 142.36(11) . . ?
Cr3 O5 Cr2 92.48(9) . . ?
Si5 O5 Cr3A 114.53(19) . . ?
Cr2 O5 Cr3A 102.36(18) . . ?
O1 Si1 C7A 106.3(4) . . ?
O1 Si1 C1A 105.8(3) . . ?
C7A Si1 C1A 124.4(5) . . ?
O1 Si1 C1 109.35(15) . . ?
O1 Si1 C4 111.49(14) . . ?
C1 Si1 C4 110.86(17) . . ?
O1 Si1 C7 108.37(14) . . ?
C1 Si1 C7 108.62(19) . . ?
C4 Si1 C7 108.06(18) . . ?
O1 Si1 C4A 100.1(3) . . ?
C7A Si1 C4A 111.9(4) . . ?
C1A Si1 C4A 105.6(4) . . ?
O2 Si2 C10 106.96(18) . . ?
O2 Si2 C16 112.0(3) . . ?
C10 Si2 C16 116.5(5) . . ?
O2 Si2 C13A 117.3(3) . . ?
O2 Si2 C13 102.81(14) . . ?
C10 Si2 C13 112.9(2) . . ?
C16 Si2 C13 105.0(5) . . ?
O2 Si2 C16A 105.0(12) . . ?
C13A Si2 C16A 126.1(14) . . ?
O2 Si2 C10A 101.8(4) . . ?
C13A Si2 C10A 98.5(6) . . ?
C16A Si2 C10A 104.1(17) . . ?
O3 Si3 C19 105.33(12) . . ?
O3 Si3 C22 106.90(11) . . ?
C19 Si3 C22 112.36(13) . . ?
O3 Si3 C25 107.77(11) . . ?
C19 Si3 C25 110.99(13) . . ?
C22 Si3 C25 112.99(13) . . ?
O4 Si4 C31 106.35(11) . . ?
O4 Si4 C28 107.81(10) . . ?
C31 Si4 C28 114.62(13) . . ?
O4 Si4 C34 105.89(11) . . ?
C31 Si4 C34 111.70(12) . . ?
C28 Si4 C34 109.96(13) . . ?
O5 Si5 C40 106.53(12) . . ?
O5 Si5 C37 109.68(14) . . ?
C40 Si5 C37 110.79(14) . . ?
O5 Si5 C43 104.73(12) . . ?
C40 Si5 C43 111.39(17) . . ?
C37 Si5 C43 113.32(14) . . ?
C2 C1 C3 111.5(7) . . ?
C2 C1 Si1 118.4(3) . . ?
C3 C1 Si1 111.0(6) . . ?
C2 C1 H1 104.9 . . ?
C3 C1 H1 104.9 . . ?
Si1 C1 H1 104.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O6 Cr3 O4 126.37(13) . . ?
O6 Cr3 O5 147.55(13) . . ?
O4 Cr3 O5 86.04(9) . . ?
O6 Cr3 Cr2 165.25(11) . . ?
O4 Cr3 Cr2 44.04(6) . . ?
O5 Cr3 Cr2 44.48(6) . . ?
C6 C4 C5 109.4(4) . . ?
C6 C4 Si1 110.1(3) . . ?
C5 C4 Si1 112.1(3) . . ?
C6 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
Si1 C4 H4 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 111.3(5) . . ?
C8 C7 Si1 115.6(3) . . ?
C9 C7 Si1 113.2(4) . . ?
C8 C7 H7 105.2 . . ?
C9 C7 H7 105.2 . . ?
Si1 C7 H7 105.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.4(4) . . ?
C11 C10 Si2 113.5(4) . . ?
C12 C10 Si2 115.3(4) . . ?
C11 C10 H10 105.9 . . ?
C12 C10 H10 105.9 . . ?
Si2 C10 H10 105.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 111.4(4) . . ?
C14 C13 Si2 111.4(3) . . ?
C15 C13 Si2 116.9(3) . . ?
C14 C13 H13 105.4 . . ?
C15 C13 H13 105.4 . . ?
Si2 C13 H13 105.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 107.0(8) . . ?
C18 C16 Si2 115.0(9) . . ?
C17 C16 Si2 114.2(7) . . ?
C18 C16 H16 106.7 . . ?
C17 C16 H16 106.7 . . ?
Si2 C16 H16 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C47 C46 C48 109.9(6) . . ?
C47 C46 Si6 112.4(4) . . ?
C48 C46 Si6 112.7(4) . . ?
C47 C46 H46 107.2 . . ?
C48 C46 H46 107.2 . . ?
Si6 C46 H46 107.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C50 112.4(4) . . ?
C51 C49 Si6 114.9(3) . . ?
C50 C49 Si6 112.8(4) . . ?
C51 C49 H49 105.2 . . ?
C50 C49 H49 105.2 . . ?
Si6 C49 H49 105.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 109.7(6) . . ?
C53 C52 Si6 115.7(5) . . ?
C54 C52 Si6 118.4(5) . . ?
C53 C52 H52 103.7 . . ?
C54 C52 H52 103.7 . . ?
Si6 C52 H52 103.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 O6 Cr3 172.2(2) . . ?
O6 Si6 C46 110.7(2) . . ?
O6 Si6 C49 108.98(17) . . ?
C46 Si6 C49 108.1(2) . . ?
O6 Si6 C52 106.2(2) . . ?
C46 Si6 C52 111.2(3) . . ?
C49 Si6 C52 111.6(3) . . ?
C3A C1A C2A 106.5(14) . . ?
C3A C1A Si1 120.7(13) . . ?
C2A C1A Si1 111.8(7) . . ?
C3A C1A H1A 105.6 . . ?
C2A C1A H1A 105.6 . . ?
Si1 C1A H1A 105.6 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O6A Cr3A O5 152.2(4) . . ?
O6A Cr3A O4 131.1(4) . . ?
O5 Cr3A O4 76.1(2) . . ?
C6A C4A C5A 108.8(8) . . ?
C6A C4A Si1 109.0(6) . . ?
C5A C4A Si1 112.5(7) . . ?
C6A C4A H4A 108.8 . . ?
C5A C4A H4A 108.8 . . ?
Si1 C4A H4A 108.8 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C9A C7A C8A 107.9(11) . . ?
C9A C7A Si1 110.1(11) . . ?
C8A C7A Si1 118.4(8) . . ?
C9A C7A H7A 106.6 . . ?
C8A C7A H7A 106.6 . . ?
Si1 C7A H7A 106.6 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11A C10A C12A 112.6(15) . . ?
C11A C10A Si2 111.4(10) . . ?
C12A C10A Si2 116.2(10) . . ?
C11A C10A H10A 105.2 . . ?
C12A C10A H10A 105.2 . . ?
Si2 C10A H10A 105.2 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C15A C13A C14A 109.3(9) . . ?
C15A C13A Si2 108.0(8) . . ?
C14A C13A Si2 113.2(7) . . ?
C15A C13A H13A 108.8 . . ?
C14A C13A H13A 108.8 . . ?
Si2 C13A H13A 108.8 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17A C16A C18A 112(3) . . ?
C17A C16A Si2 110(2) . . ?
C18A C16A Si2 114(3) . . ?
C17A C16A H16A 106.7 . . ?
C18A C16A H16A 106.7 . . ?
Si2 C16A H16A 106.7 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C48A C46A C47A 81.2(19) . . ?
C48A C46A Si6A 137.0(17) . . ?
C47A C46A Si6A 114.2(14) . . ?
C48A C46A H46A 106.6 . . ?
C47A C46A H46A 106.6 . . ?
Si6A C46A H46A 106.6 . . ?
C46A C47A C48A 47.5(12) . . ?
C46A C47A H47D 109.5 . . ?
C48A C47A H47D 74.6 . . ?
C46A C47A H47E 109.5 . . ?
C48A C47A H47E 153.8 . . ?
H47D C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
C48A C47A H47F 92.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46A C48A C47A 51.3(13) . . ?
C46A C48A H48D 109.5 . . ?
C47A C48A H48D 80.3 . . ?
C46A C48A H48E 109.5 . . ?
C47A C48A H48E 81.3 . . ?
H48D C48A H48E 109.5 . . ?
C46A C48A H48F 109.5 . . ?
C47A C48A H48F 160.8 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C50A C49A C51A 133.1(19) . . ?
C50A C49A Si6A 111.2(18) . . ?
C51A C49A Si6A 115.3(12) . . ?
C50A C49A H49A 92.0 . . ?
C51A C49A H49A 92.0 . . ?
Si6A C49A H49A 92.0 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C53A C52A C54A 109.7(15) . . ?
C53A C52A Si6A 87.3(12) . . ?
C54A C52A Si6A 111.5(16) . . ?
C53A C52A H52A 115.1 . . ?
C54A C52A H52A 115.1 . . ?
Si6A C52A H52A 115.1 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
Si6A O6A Cr3A 171.3(7) . . ?
C52A Si6A O6A 107.4(9) . . ?
C52A Si6A C46A 86.4(9) . . ?
O6A Si6A C46A 108.3(8) . . ?
C52A Si6A C49A 130.8(10) . . ?
O6A Si6A C49A 111.1(7) . . ?
C46A Si6A C49A 108.7(9) . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.060



_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_4_mo_st020_0ma
_database_code_depnum_ccdc_archive 'CCDC 2149142'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H79 Cr O5 Si3'
_chemical_formula_weight         716.25

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   45.286(4)
_cell_length_b                   13.8630(12)
_cell_length_c                   13.4511(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8444.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.294
_cell_measurement_theta_max      28.08

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   0.5521
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    0.391
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61112
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.536
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20480
_reflns_number_gt                17260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.9655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20480
_refine_ls_number_parameters     826
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_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
C1 C 0.61842(8) 0.2480(2) 0.2801(3) 0.0188(8) Uani 1 1 d . . . . .
H1 H 0.6268 0.2426 0.2115 0.023 Uiso 1 1 calc R U . . .
C2 C 0.63222(8) 0.1665(3) 0.3407(3) 0.0299(9) Uani 1 1 d . . . . .
H2A H 0.6244 0.1681 0.4086 0.045 Uiso 1 1 calc R U . . .
H2B H 0.6537 0.1748 0.3425 0.045 Uiso 1 1 calc R U . . .
H2C H 0.6274 0.1044 0.3099 0.045 Uiso 1 1 calc R U . . .
C3 C 0.62829(8) 0.3464(3) 0.3204(3) 0.0286(9) Uani 1 1 d . . . . .
H3A H 0.6218 0.3531 0.3896 0.043 Uiso 1 1 calc R U . . .
H3B H 0.6195 0.3978 0.2802 0.043 Uiso 1 1 calc R U . . .
H3C H 0.6499 0.3510 0.3171 0.043 Uiso 1 1 calc R U . . .
C4 C 0.56490(7) 0.3406(2) 0.1809(3) 0.0210(7) Uani 1 1 d . . . . .
H4 H 0.5657 0.4007 0.2220 0.025 Uiso 1 1 calc R U . . .
C5 C 0.53275(8) 0.3320(3) 0.1460(3) 0.0294(9) Uani 1 1 d . . . . .
H5A H 0.5200 0.3199 0.2035 0.044 Uiso 1 1 calc R U . . .
H5B H 0.5310 0.2783 0.0989 0.044 Uiso 1 1 calc R U . . .
H5C H 0.5268 0.3921 0.1134 0.044 Uiso 1 1 calc R U . . .
C6 C 0.58512(8) 0.3592(3) 0.0913(3) 0.0248(8) Uani 1 1 d . . . . .
H6A H 0.6051 0.3746 0.1147 0.037 Uiso 1 1 calc R U . . .
H6B H 0.5774 0.4135 0.0525 0.037 Uiso 1 1 calc R U . . .
H6C H 0.5858 0.3014 0.0494 0.037 Uiso 1 1 calc R U . . .
C7 C 0.56781(7) 0.1158(2) 0.2121(3) 0.0186(7) Uani 1 1 d . . . . .
H7 H 0.5795 0.0679 0.2514 0.022 Uiso 1 1 calc R U . . .
C8 C 0.57752(8) 0.1031(3) 0.1033(3) 0.0270(8) Uani 1 1 d . . . . .
H8A H 0.5749 0.0356 0.0835 0.041 Uiso 1 1 calc R U . . .
H8B H 0.5984 0.1210 0.0967 0.041 Uiso 1 1 calc R U . . .
H8C H 0.5655 0.1447 0.0605 0.041 Uiso 1 1 calc R U . . .
C9 C 0.53525(7) 0.0872(2) 0.2251(3) 0.0247(7) Uani 1 1 d . . . . .
H9A H 0.5297 0.0939 0.2951 0.037 Uiso 1 1 calc R U . . .
H9B H 0.5325 0.0201 0.2041 0.037 Uiso 1 1 calc R U . . .
H9C H 0.5228 0.1294 0.1843 0.037 Uiso 1 1 calc R U . . .
C10 C 0.45929(7) 0.3873(2) 0.4400(3) 0.0187(7) Uani 1 1 d . . . . .
H10 H 0.4653 0.4414 0.4849 0.022 Uiso 1 1 calc R U . . .
C11 C 0.47860(8) 0.3963(3) 0.3472(3) 0.0259(8) Uani 1 1 d . . . . .
H11A H 0.4990 0.3790 0.3638 0.039 Uiso 1 1 calc R U . . .
H11B H 0.4780 0.4629 0.3229 0.039 Uiso 1 1 calc R U . . .
H11C H 0.4712 0.3528 0.2955 0.039 Uiso 1 1 calc R U . . .
C12 C 0.42645(7) 0.4052(2) 0.4139(3) 0.0240(8) Uani 1 1 d . . . . .
H12A H 0.4145 0.4012 0.4744 0.036 Uiso 1 1 calc R U . . .
H12B H 0.4198 0.3562 0.3663 0.036 Uiso 1 1 calc R U . . .
H12C H 0.4243 0.4694 0.3843 0.036 Uiso 1 1 calc R U . . .
C13 C 0.44898(7) 0.1624(2) 0.4505(3) 0.0188(7) Uani 1 1 d . . . . .
H13 H 0.4578 0.1049 0.4843 0.023 Uiso 1 1 calc R U . . .
C14 C 0.45748(9) 0.1534(3) 0.3404(3) 0.0334(9) Uani 1 1 d . . . . .
H14A H 0.4517 0.0897 0.3157 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4789 0.1614 0.3333 0.050 Uiso 1 1 calc R U . . .
H14C H 0.4473 0.2035 0.3020 0.050 Uiso 1 1 calc R U . . .
C15 C 0.41537(7) 0.1520(2) 0.4619(3) 0.0238(7) Uani 1 1 d . . . . .
H15A H 0.4104 0.1463 0.5326 0.036 Uiso 1 1 calc R U . . .
H15B H 0.4087 0.0942 0.4266 0.036 Uiso 1 1 calc R U . . .
H15C H 0.4056 0.2089 0.4339 0.036 Uiso 1 1 calc R U . . .
C16 C 0.44703(7) 0.2865(2) 0.6376(3) 0.0176(7) Uani 1 1 d . . . . .
H16 H 0.4253 0.2862 0.6245 0.021 Uiso 1 1 calc R U . . .
C17 C 0.45398(8) 0.3816(3) 0.6914(3) 0.0255(8) Uani 1 1 d . . . . .
H17A H 0.4753 0.3860 0.7036 0.038 Uiso 1 1 calc R U . . .
H17B H 0.4434 0.3834 0.7549 0.038 Uiso 1 1 calc R U . . .
H17C H 0.4477 0.4360 0.6500 0.038 Uiso 1 1 calc R U . . .
C18 C 0.45344(8) 0.2008(3) 0.7063(3) 0.0262(8) Uani 1 1 d . . . . .
H18A H 0.4428 0.2093 0.7691 0.039 Uiso 1 1 calc R U . . .
H18B H 0.4747 0.1974 0.7196 0.039 Uiso 1 1 calc R U . . .
H18C H 0.4470 0.1410 0.6742 0.039 Uiso 1 1 calc R U . . .
C19 C 0.55193(7) 0.2297(2) 0.8378(3) 0.0195(7) Uani 1 1 d . . . . .
H19 H 0.5651 0.2310 0.8974 0.023 Uiso 1 1 calc R U . . .
C20 C 0.53059(8) 0.3152(3) 0.8469(3) 0.0305(9) Uani 1 1 d . . . . .
H20A H 0.5419 0.3752 0.8527 0.046 Uiso 1 1 calc R U . . .
H20B H 0.5182 0.3068 0.9061 0.046 Uiso 1 1 calc R U . . .
H20C H 0.5180 0.3181 0.7877 0.046 Uiso 1 1 calc R U . . .
C21 C 0.53470(8) 0.1346(3) 0.8409(3) 0.0284(8) Uani 1 1 d . . . . .
H21A H 0.5219 0.1339 0.8995 0.043 Uiso 1 1 calc R U . . .
H21B H 0.5486 0.0805 0.8445 0.043 Uiso 1 1 calc R U . . .
H21C H 0.5227 0.1287 0.7807 0.043 Uiso 1 1 calc R U . . .
C22 C 0.60255(7) 0.1297(2) 0.7307(3) 0.0173(7) Uani 1 1 d . . . . .
H22 H 0.5907 0.0720 0.7108 0.021 Uiso 1 1 calc R U . . .
C23 C 0.62846(7) 0.1355(3) 0.6571(3) 0.0249(8) Uani 1 1 d . . . . .
H23A H 0.6383 0.0727 0.6535 0.037 Uiso 1 1 calc R U . . .
H23B H 0.6425 0.1845 0.6798 0.037 Uiso 1 1 calc R U . . .
H23C H 0.6210 0.1531 0.5912 0.037 Uiso 1 1 calc R U . . .
C24 C 0.61442(7) 0.1084(2) 0.8355(3) 0.0229(8) Uani 1 1 d . . . . .
H24A H 0.5979 0.0922 0.8796 0.034 Uiso 1 1 calc R U . . .
H24B H 0.6247 0.1654 0.8611 0.034 Uiso 1 1 calc R U . . .
H24C H 0.6282 0.0539 0.8325 0.034 Uiso 1 1 calc R U . . .
C25 C 0.59710(7) 0.3565(2) 0.7278(3) 0.0180(7) Uani 1 1 d . . . . .
H25 H 0.5816 0.4074 0.7352 0.022 Uiso 1 1 calc R U . . .
C26 C 0.61807(7) 0.3698(3) 0.8158(3) 0.0240(8) Uani 1 1 d . . . . .
H26A H 0.6075 0.3561 0.8778 0.036 Uiso 1 1 calc R U . . .
H26B H 0.6253 0.4365 0.8169 0.036 Uiso 1 1 calc R U . . .
H26C H 0.6348 0.3255 0.8091 0.036 Uiso 1 1 calc R U . . .
C27 C 0.61329(7) 0.3796(3) 0.6296(3) 0.0231(7) Uani 1 1 d . . . . .
H27A H 0.6301 0.3359 0.6217 0.035 Uiso 1 1 calc R U . . .
H27B H 0.6203 0.4464 0.6310 0.035 Uiso 1 1 calc R U . . .
H27C H 0.5997 0.3712 0.5736 0.035 Uiso 1 1 calc R U . . .
C28 C 0.53019(7) 0.4476(2) 0.5846(3) 0.0173(7) Uani 1 1 d . . . . .
H28A H 0.5337 0.4147 0.6489 0.021 Uiso 1 1 calc R U . . .
H28B H 0.5086 0.4539 0.5739 0.021 Uiso 1 1 calc R U . . .
C29 C 0.54490(9) 0.5446(3) 0.5828(3) 0.0299(8) Uani 1 1 d . . . . .
H29A H 0.5639 0.5434 0.6193 0.036 Uiso 1 1 calc R U . . .
H29B H 0.5320 0.5949 0.6118 0.036 Uiso 1 1 calc R U . . .
C30 C 0.54971(9) 0.5615(3) 0.4737(3) 0.0316(9) Uani 1 1 d . . . . .
H30A H 0.5664 0.6062 0.4626 0.038 Uiso 1 1 calc R U . . .
H30B H 0.5318 0.5888 0.4424 0.038 Uiso 1 1 calc R U . . .
C31 C 0.55652(7) 0.4624(2) 0.4318(3) 0.0205(7) Uani 1 1 d . . . . .
H31A H 0.5474 0.4541 0.3655 0.025 Uiso 1 1 calc R U . . .
H31B H 0.5781 0.4528 0.4257 0.025 Uiso 1 1 calc R U . . .
C36 C 0.64962(7) 0.6417(2) 0.2625(3) 0.0188(7) Uani 1 1 d . . . . .
H36 H 0.6621 0.5850 0.2809 0.023 Uiso 1 1 calc R U . . .
C37 C 0.62319(7) 0.6404(2) 0.3344(3) 0.0230(7) Uani 1 1 d . . . . .
H37A H 0.6300 0.6550 0.4019 0.034 Uiso 1 1 calc R U . . .
H37B H 0.6140 0.5764 0.3335 0.034 Uiso 1 1 calc R U . . .
H37C H 0.6087 0.6889 0.3137 0.034 Uiso 1 1 calc R U . . .
C38 C 0.63878(7) 0.6224(3) 0.1564(3) 0.0246(8) Uani 1 1 d . . . . .
H38A H 0.6262 0.5650 0.1561 0.037 Uiso 1 1 calc R U . . .
H38B H 0.6558 0.6118 0.1127 0.037 Uiso 1 1 calc R U . . .
H38C H 0.6275 0.6781 0.1327 0.037 Uiso 1 1 calc R U . . .
C39 C 0.65176(7) 0.8674(2) 0.2882(3) 0.0175(7) Uani 1 1 d . . . . .
H39 H 0.6663 0.9215 0.2817 0.021 Uiso 1 1 calc R U . . .
C40 C 0.63680(8) 0.8811(3) 0.3895(3) 0.0252(8) Uani 1 1 d . . . . .
H40A H 0.6511 0.8679 0.4426 0.038 Uiso 1 1 calc R U . . .
H40B H 0.6201 0.8365 0.3953 0.038 Uiso 1 1 calc R U . . .
H40C H 0.6297 0.9476 0.3954 0.038 Uiso 1 1 calc R U . . .
C41 C 0.62952(7) 0.8808(2) 0.2025(3) 0.0220(7) Uani 1 1 d . . . . .
H41A H 0.6206 0.9450 0.2069 0.033 Uiso 1 1 calc R U . . .
H41B H 0.6141 0.8316 0.2074 0.033 Uiso 1 1 calc R U . . .
H41C H 0.6398 0.8743 0.1387 0.033 Uiso 1 1 calc R U . . .
C42 C 0.69788(8) 0.7610(2) 0.1622(3) 0.0190(8) Uani 1 1 d . . . . .
H42 H 0.6842 0.7571 0.1038 0.023 Uiso 1 1 calc R U . . .
C43 C 0.71891(9) 0.6749(3) 0.1546(3) 0.0328(9) Uani 1 1 d . . . . .
H43A H 0.7075 0.6149 0.1540 0.049 Uiso 1 1 calc R U . . .
H43B H 0.7323 0.6748 0.2119 0.049 Uiso 1 1 calc R U . . .
H43C H 0.7304 0.6798 0.0932 0.049 Uiso 1 1 calc R U . . .
C44 C 0.71518(8) 0.8547(3) 0.1515(3) 0.0245(8) Uani 1 1 d . . . . .
H44A H 0.7286 0.8619 0.2081 0.037 Uiso 1 1 calc R U . . .
H44B H 0.7014 0.9092 0.1499 0.037 Uiso 1 1 calc R U . . .
H44C H 0.7266 0.8532 0.0897 0.037 Uiso 1 1 calc R U . . .
C45 C 0.62923(7) 0.7559(2) 0.7190(3) 0.0186(8) Uani 1 1 d . . . . .
H45 H 0.6206 0.7486 0.7870 0.022 Uiso 1 1 calc R U . . .
C46 C 0.62095(7) 0.8572(3) 0.6821(3) 0.0231(8) Uani 1 1 d . . . . .
H46A H 0.6293 0.9057 0.7270 0.035 Uiso 1 1 calc R U . . .
H46B H 0.5994 0.8637 0.6806 0.035 Uiso 1 1 calc R U . . .
H46C H 0.6289 0.8669 0.6150 0.035 Uiso 1 1 calc R U . . .
C47 C 0.61430(8) 0.6804(3) 0.6522(4) 0.0335(10) Uani 1 1 d . . . . .
H47A H 0.5931 0.6943 0.6476 0.050 Uiso 1 1 calc R U . . .
H47B H 0.6172 0.6160 0.6807 0.050 Uiso 1 1 calc R U . . .
H47C H 0.6231 0.6827 0.5856 0.050 Uiso 1 1 calc R U . . .
C48 C 0.67727(7) 0.6140(2) 0.7862(3) 0.0207(7) Uani 1 1 d . . . . .
H48 H 0.6646 0.5681 0.7478 0.025 Uiso 1 1 calc R U . . .
C49 C 0.66800(9) 0.6046(3) 0.8960(3) 0.0295(9) Uani 1 1 d . . . . .
H49A H 0.6811 0.6440 0.9375 0.044 Uiso 1 1 calc R U . . .
H49B H 0.6694 0.5369 0.9166 0.044 Uiso 1 1 calc R U . . .
H49C H 0.6476 0.6268 0.9039 0.044 Uiso 1 1 calc R U . . .
C50 C 0.70935(8) 0.5796(3) 0.7733(3) 0.0268(8) Uani 1 1 d . . . . .
H50A H 0.7109 0.5119 0.7935 0.040 Uiso 1 1 calc R U . . .
H50B H 0.7224 0.6191 0.8147 0.040 Uiso 1 1 calc R U . . .
H50C H 0.7151 0.5860 0.7034 0.040 Uiso 1 1 calc R U . . .
C51 C 0.68483(7) 0.8388(2) 0.8141(3) 0.0176(7) Uani 1 1 d . . . . .
H51 H 0.6837 0.8990 0.7733 0.021 Uiso 1 1 calc R U . . .
C52 C 0.66628(7) 0.8586(2) 0.9078(3) 0.0210(7) Uani 1 1 d . . . . .
H52A H 0.6751 0.9117 0.9454 0.032 Uiso 1 1 calc R U . . .
H52B H 0.6657 0.8005 0.9493 0.032 Uiso 1 1 calc R U . . .
H52C H 0.6461 0.8761 0.8883 0.032 Uiso 1 1 calc R U . . .
C53 C 0.71743(7) 0.8277(3) 0.8427(3) 0.0294(9) Uani 1 1 d . . . . .
H53A H 0.7195 0.7747 0.8905 0.044 Uiso 1 1 calc R U . . .
H53B H 0.7245 0.8877 0.8729 0.044 Uiso 1 1 calc R U . . .
H53C H 0.7291 0.8134 0.7831 0.044 Uiso 1 1 calc R U . . .
C54 C 0.79707(7) 0.6273(2) 0.5778(3) 0.0194(7) Uani 1 1 d . . . . .
H54 H 0.7867 0.5682 0.5530 0.023 Uiso 1 1 calc R U . . .
C55 C 0.78761(9) 0.6394(3) 0.6861(3) 0.0331(9) Uani 1 1 d . . . . .
H55A H 0.7992 0.6912 0.7168 0.050 Uiso 1 1 calc R U . . .
H55B H 0.7910 0.5790 0.7221 0.050 Uiso 1 1 calc R U . . .
H55C H 0.7666 0.6559 0.6888 0.050 Uiso 1 1 calc R U . . .
C56 C 0.83030(7) 0.6044(2) 0.5737(3) 0.0227(7) Uani 1 1 d . . . . .
H56A H 0.8346 0.5492 0.6168 0.034 Uiso 1 1 calc R U . . .
H56B H 0.8415 0.6606 0.5965 0.034 Uiso 1 1 calc R U . . .
H56C H 0.8359 0.5889 0.5052 0.034 Uiso 1 1 calc R U . . .
C57 C 0.79599(7) 0.8524(2) 0.5433(3) 0.0202(7) Uani 1 1 d . . . . .
H57 H 0.7906 0.9001 0.4905 0.024 Uiso 1 1 calc R U . . .
C58 C 0.77891(8) 0.8833(3) 0.6372(3) 0.0306(8) Uani 1 1 d . . . . .
H58A H 0.7830 0.9514 0.6515 0.046 Uiso 1 1 calc R U . . .
H58B H 0.7852 0.8437 0.6937 0.046 Uiso 1 1 calc R U . . .
H58C H 0.7577 0.8745 0.6262 0.046 Uiso 1 1 calc R U . . .
C59 C 0.82933(7) 0.8643(3) 0.5607(3) 0.0284(8) Uani 1 1 d . . . . .
H59A H 0.8354 0.8239 0.6168 0.043 Uiso 1 1 calc R U . . .
H59B H 0.8337 0.9320 0.5756 0.043 Uiso 1 1 calc R U . . .
H59C H 0.8401 0.8447 0.5008 0.043 Uiso 1 1 calc R U . . .
C60 C 0.80331(7) 0.7116(2) 0.3699(3) 0.0189(7) Uani 1 1 d . . . . .
H60 H 0.8251 0.7137 0.3823 0.023 Uiso 1 1 calc R U . . .
C61 C 0.79639(8) 0.7912(3) 0.2942(3) 0.0305(8) Uani 1 1 d . . . . .
H61A H 0.8038 0.8531 0.3191 0.046 Uiso 1 1 calc R U . . .
H61B H 0.7750 0.7953 0.2843 0.046 Uiso 1 1 calc R U . . .
H61C H 0.8060 0.7761 0.2307 0.046 Uiso 1 1 calc R U . . .
C62 C 0.79645(7) 0.6124(3) 0.3245(3) 0.0229(7) Uani 1 1 d . . . . .
H62A H 0.7753 0.6079 0.3100 0.034 Uiso 1 1 calc R U . . .
H62B H 0.8020 0.5617 0.3717 0.034 Uiso 1 1 calc R U . . .
H62C H 0.8077 0.6043 0.2629 0.034 Uiso 1 1 calc R U . . .
C63 C 0.72462(7) 0.9369(2) 0.4213(2) 0.0164(6) Uani 1 1 d . . . . .
H63A H 0.7117 0.9353 0.3619 0.020 Uiso 1 1 calc R U . . .
H63B H 0.7439 0.9079 0.4041 0.020 Uiso 1 1 calc R U . . .
C64 C 0.72847(7) 1.0390(2) 0.4583(3) 0.0239(7) Uani 1 1 d . . . . .
H64A H 0.7287 1.0857 0.4027 0.029 Uiso 1 1 calc R U . . .
H64B H 0.7468 1.0460 0.4976 0.029 Uiso 1 1 calc R U . . .
C65 C 0.70104(9) 1.0518(2) 0.5233(3) 0.0303(9) Uani 1 1 d . . . . .
H65A H 0.7038 1.1047 0.5719 0.036 Uiso 1 1 calc R U . . .
H65B H 0.6833 1.0652 0.4825 0.036 Uiso 1 1 calc R U . . .
C66 C 0.69866(7) 0.9552(2) 0.5748(3) 0.0193(7) Uani 1 1 d . . . . .
H66A H 0.7101 0.9551 0.6376 0.023 Uiso 1 1 calc R U . . .
H66B H 0.6778 0.9397 0.5899 0.023 Uiso 1 1 calc R U . . .
C67 C 0.72395(7) 0.5343(2) 0.4385(3) 0.0233(8) Uani 1 1 d . . . . .
H67A H 0.7439 0.5221 0.4662 0.028 Uiso 0.64(2) 1 calc R U P A 1
H67B H 0.7262 0.5696 0.3749 0.028 Uiso 0.64(2) 1 calc R U P A 1
H67C H 0.7453 0.5396 0.4540 0.028 Uiso 0.36(2) 1 calc R U P A 2
H67D H 0.7206 0.5561 0.3693 0.028 Uiso 0.36(2) 1 calc R U P A 2
C69 C 0.68744(7) 0.4349(2) 0.5174(3) 0.0266(8) Uani 1 1 d . . . . .
H69A H 0.6702 0.3921 0.5074 0.032 Uiso 0.64(2) 1 calc R U P A 1
H69B H 0.6986 0.4140 0.5769 0.032 Uiso 0.64(2) 1 calc R U P A 1
H69C H 0.6923 0.4099 0.5843 0.032 Uiso 0.36(2) 1 calc R U P A 2
H69D H 0.6711 0.3959 0.4895 0.032 Uiso 0.36(2) 1 calc R U P A 2
C70 C 0.67860(7) 0.5389(2) 0.5235(3) 0.0189(7) Uani 1 1 d . . . . .
H70A H 0.6641 0.5553 0.4710 0.023 Uiso 1 1 calc R U . . .
H70B H 0.6699 0.5541 0.5892 0.023 Uiso 1 1 calc R U . . .
O1 O 0.56114(6) 0.25175(15) 0.3750(2) 0.0151(6) Uani 1 1 d . . . . .
O2 O 0.50093(5) 0.25351(14) 0.5272(2) 0.0167(6) Uani 1 1 d . . . . .
O3 O 0.55735(6) 0.23223(18) 0.6231(2) 0.0189(6) Uani 1 1 d . . . . .
O4 O 0.54391(5) 0.39456(14) 0.5033(2) 0.0164(5) Uani 1 1 d . . . . .
O5 O 0.53890(4) 0.09981(14) 0.48494(19) 0.0163(5) Uani 1 1 d D . . . .
O6 O 0.69429(6) 0.73861(17) 0.3754(2) 0.0202(6) Uani 1 1 d . . . . .
O7 O 0.68656(6) 0.74521(15) 0.6231(2) 0.0161(6) Uani 1 1 d . . . . .
O8 O 0.74906(4) 0.72747(16) 0.4820(2) 0.0177(5) Uani 1 1 d . . . . .
O9 O 0.71093(4) 0.88576(14) 0.5046(2) 0.0161(4) Uani 1 1 d . . . . .
O10 O 0.70625(4) 0.59083(14) 0.5086(2) 0.0157(5) Uani 1 1 d . . . . .
Si1 Si 0.57692(2) 0.23910(6) 0.26678(8) 0.0139(2) Uani 1 1 d . . . . .
Si2 Si 0.46597(2) 0.27196(6) 0.51308(8) 0.01368(18) Uani 1 1 d . . . . .
Si3 Si 0.57650(2) 0.23748(6) 0.72372(8) 0.0132(2) Uani 1 1 d . . . . .
Si4 Si 0.67411(2) 0.75227(6) 0.27789(9) 0.0141(2) Uani 1 1 d . . . . .
Si5 Si 0.67070(2) 0.73847(6) 0.73105(8) 0.0134(2) Uani 1 1 d . . . . .
Si6 Si 0.78442(2) 0.73029(6) 0.49432(8) 0.01380(17) Uani 1 1 d . . . . .
Cr1 Cr 0.54114(2) 0.24728(3) 0.49631(4) 0.01082(12) Uani 1 1 d . . . . .
Cr2 Cr 0.70847(2) 0.73855(3) 0.50523(4) 0.01074(12) Uani 1 1 d . . . . .
C32 C 0.56629(7) 0.0457(2) 0.4763(3) 0.0204(6) Uani 1 1 d D . . . .
H32A H 0.5799 0.0597 0.5321 0.025 Uiso 0.64(2) 1 calc R U P A 1
H32B H 0.5764 0.0590 0.4126 0.025 Uiso 0.64(2) 1 calc R U P A 1
H32C H 0.5805 0.0663 0.5281 0.025 Uiso 0.36(2) 1 calc R U P A 2
H32D H 0.5754 0.0565 0.4103 0.025 Uiso 0.36(2) 1 calc R U P A 2
C33 C 0.5545(2) -0.0601(6) 0.4809(9) 0.0204(6) Uani 0.50(3) 1 d D . P B 1
H33A H 0.5423 -0.0771 0.4224 0.025 Uiso 0.50(3) 1 calc R U P B 1
H33B H 0.5705 -0.1079 0.4897 0.025 Uiso 0.50(3) 1 calc R U P B 1
C34 C 0.5359(3) -0.0463(7) 0.5758(9) 0.0204(6) Uani 0.50(3) 1 d D . P B 1
H34A H 0.5219 -0.1004 0.5852 0.025 Uiso 0.50(3) 1 calc R U P B 1
H34B H 0.5487 -0.0409 0.6353 0.025 Uiso 0.50(3) 1 calc R U P B 1
C35 C 0.5200(2) 0.0457(7) 0.5561(10) 0.0204(6) Uani 0.50(3) 1 d D . P B 1
H35A H 0.5003 0.0328 0.5268 0.025 Uiso 0.50(3) 1 calc R U P B 1
H35B H 0.5173 0.0827 0.6184 0.025 Uiso 0.50(3) 1 calc R U P B 1
C68 C 0.7078(3) 0.4397(8) 0.4217(10) 0.0223(19) Uani 0.64(2) 1 d . . P A 1
H68A H 0.7216 0.3845 0.4189 0.027 Uiso 0.64(2) 1 calc R U P A 1
H68B H 0.6959 0.4414 0.3599 0.027 Uiso 0.64(2) 1 calc R U P A 1
C33A C 0.5588(2) -0.0566(6) 0.4891(11) 0.0204(6) Uani 0.50(3) 1 d D . P B 2
H33C H 0.5751 -0.0917 0.5220 0.025 Uiso 0.50(3) 1 calc R U P B 2
H33D H 0.5547 -0.0872 0.4241 0.025 Uiso 0.50(3) 1 calc R U P B 2
C34A C 0.5307(2) -0.0569(7) 0.5553(11) 0.0204(6) Uani 0.50(3) 1 d D . P B 2
H34C H 0.5172 -0.1099 0.5361 0.025 Uiso 0.50(3) 1 calc R U P B 2
H34D H 0.5359 -0.0641 0.6264 0.025 Uiso 0.50(3) 1 calc R U P B 2
C35A C 0.5167(2) 0.0416(7) 0.5353(10) 0.0204(6) Uani 0.50(3) 1 d D . P B 2
H35C H 0.4989 0.0344 0.4929 0.025 Uiso 0.50(3) 1 calc R U P B 2
H35D H 0.5107 0.0725 0.5986 0.025 Uiso 0.50(3) 1 calc R U P B 2
C68A C 0.7130(5) 0.4302(16) 0.4533(16) 0.0223(19) Uani 0.36(2) 1 d . . P A 2
H68C H 0.7076 0.4012 0.3886 0.027 Uiso 0.36(2) 1 calc R U P A 2
H68D H 0.7286 0.3904 0.4843 0.027 Uiso 0.36(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.526(5) . ?
C1 C3 1.534(5) . ?
C1 Si1 1.892(4) . ?
C4 C5 1.534(5) . ?
C4 C6 1.536(5) . ?
C4 Si1 1.900(4) . ?
C7 C8 1.537(5) . ?
C7 C9 1.537(4) . ?
C7 Si1 1.906(3) . ?
C10 C11 1.530(5) . ?
C10 C12 1.548(4) . ?
C10 Si2 1.901(3) . ?
C13 C14 1.535(5) . ?
C13 C15 1.536(4) . ?
C13 Si2 1.899(3) . ?
C16 C18 1.533(5) . ?
C16 C17 1.536(5) . ?
C16 Si2 1.893(3) . ?
C19 C21 1.532(5) . ?
C19 C20 1.534(5) . ?
C19 Si3 1.898(4) . ?
C22 C23 1.537(5) . ?
C22 C24 1.537(5) . ?
C22 Si3 1.906(3) . ?
C25 C26 1.529(5) . ?
C25 C27 1.544(5) . ?
C25 Si3 1.896(3) . ?
C28 O4 1.457(4) . ?
C28 C29 1.502(5) . ?
C29 C30 1.502(6) . ?
C30 C31 1.516(5) . ?
C31 O4 1.461(4) . ?
C36 C38 1.532(5) . ?
C36 C37 1.539(5) . ?
C36 Si4 1.903(3) . ?
C39 C40 1.534(5) . ?
C39 C41 1.542(5) . ?
C39 Si4 1.895(3) . ?
C42 C44 1.524(5) . ?
C42 C43 1.531(5) . ?
C42 Si4 1.897(4) . ?
C45 C46 1.536(5) . ?
C45 C47 1.537(5) . ?
C45 Si5 1.900(3) . ?
C48 C50 1.539(5) . ?
C48 C49 1.541(5) . ?
C48 Si5 1.902(3) . ?
C51 C53 1.533(4) . ?
C51 C52 1.539(5) . ?
C51 Si5 1.895(3) . ?
C54 C55 1.528(5) . ?
C54 C56 1.539(4) . ?
C54 Si6 1.904(3) . ?
C57 C59 1.537(4) . ?
C57 C58 1.542(5) . ?
C57 Si6 1.891(3) . ?
C60 C61 1.534(5) . ?
C60 C62 1.536(5) . ?
C60 Si6 1.898(4) . ?
C63 O9 1.464(4) . ?
C63 C64 1.510(4) . ?
C64 C65 1.529(5) . ?
C65 C66 1.512(4) . ?
C66 O9 1.458(4) . ?
C67 O10 1.465(4) . ?
C67 C68 1.519(11) . ?
C67 C68A 1.54(2) . ?
C69 C68A 1.44(2) . ?
C69 C70 1.499(4) . ?
C69 C68 1.584(13) . ?
C70 O10 1.458(3) . ?
O1 Si1 1.631(3) . ?
O1 Cr1 1.868(3) . ?
O2 Si2 1.615(2) . ?
O2 Cr1 1.870(2) . ?
O3 Si3 1.609(3) . ?
O3 Cr1 1.868(3) . ?
O4 Cr1 2.048(2) . ?
O5 C32 1.455(3) . ?
O5 C35A 1.457(9) . ?
O5 C35 1.488(9) . ?
O5 Cr1 2.053(2) . ?
O6 Si4 1.610(3) . ?
O6 Cr2 1.861(3) . ?
O7 Si5 1.623(3) . ?
O7 Cr2 1.872(3) . ?
O8 Si6 1.610(2) . ?
O8 Cr2 1.871(2) . ?
O9 Cr2 2.044(2) . ?
O10 Cr2 2.051(2) . ?
C32 C33A 1.468(9) . ?
C32 C33 1.561(10) . ?
C33 C34 1.541(12) . ?
C34 C35 1.490(10) . ?
C33A C34A 1.552(12) . ?
C34A C35A 1.531(10) . ?

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
C2 C1 C3 110.5(4) . . ?
C2 C1 Si1 114.2(2) . . ?
C3 C1 Si1 112.4(2) . . ?
C5 C4 C6 109.8(3) . . ?
C5 C4 Si1 113.6(2) . . ?
C6 C4 Si1 115.5(2) . . ?
C8 C7 C9 110.7(3) . . ?
C8 C7 Si1 114.1(2) . . ?
C9 C7 Si1 113.3(2) . . ?
C11 C10 C12 110.5(3) . . ?
C11 C10 Si2 113.6(2) . . ?
C12 C10 Si2 113.9(2) . . ?
C14 C13 C15 109.7(3) . . ?
C14 C13 Si2 113.0(2) . . ?
C15 C13 Si2 115.6(2) . . ?
C18 C16 C17 110.0(3) . . ?
C18 C16 Si2 111.4(2) . . ?
C17 C16 Si2 114.6(2) . . ?
C21 C19 C20 110.0(3) . . ?
C21 C19 Si3 111.7(3) . . ?
C20 C19 Si3 112.9(3) . . ?
C23 C22 C24 109.5(3) . . ?
C23 C22 Si3 113.6(2) . . ?
C24 C22 Si3 114.3(2) . . ?
C26 C25 C27 110.0(3) . . ?
C26 C25 Si3 115.6(2) . . ?
C27 C25 Si3 112.9(2) . . ?
O4 C28 C29 104.5(3) . . ?
C28 C29 C30 102.7(3) . . ?
C29 C30 C31 104.6(3) . . ?
O4 C31 C30 105.0(3) . . ?
C38 C36 C37 109.5(3) . . ?
C38 C36 Si4 115.4(2) . . ?
C37 C36 Si4 113.2(2) . . ?
C40 C39 C41 111.2(3) . . ?
C40 C39 Si4 113.9(2) . . ?
C41 C39 Si4 113.3(2) . . ?
C44 C42 C43 109.8(3) . . ?
C44 C42 Si4 115.1(3) . . ?
C43 C42 Si4 111.0(3) . . ?
C46 C45 C47 109.0(3) . . ?
C46 C45 Si5 112.7(2) . . ?
C47 C45 Si5 113.5(2) . . ?
C50 C48 C49 109.8(3) . . ?
C50 C48 Si5 112.6(2) . . ?
C49 C48 Si5 114.1(2) . . ?
C53 C51 C52 109.7(3) . . ?
C53 C51 Si5 113.6(2) . . ?
C52 C51 Si5 115.4(2) . . ?
C55 C54 C56 109.3(3) . . ?
C55 C54 Si6 113.3(2) . . ?
C56 C54 Si6 115.3(2) . . ?
C59 C57 C58 109.8(3) . . ?
C59 C57 Si6 114.9(2) . . ?
C58 C57 Si6 113.3(2) . . ?
C61 C60 C62 109.8(3) . . ?
C61 C60 Si6 113.3(2) . . ?
C62 C60 Si6 112.4(2) . . ?
O9 C63 C64 104.5(3) . . ?
C63 C64 C65 101.8(3) . . ?
C66 C65 C64 102.5(3) . . ?
O9 C66 C65 105.1(3) . . ?
O10 C67 C68 107.1(5) . . ?
O10 C67 C68A 104.0(8) . . ?
C68A C69 C70 106.9(9) . . ?
C70 C69 C68 99.2(5) . . ?
O10 C70 C69 103.8(2) . . ?
Si1 O1 Cr1 171.43(15) . . ?
Si2 O2 Cr1 159.36(19) . . ?
Si3 O3 Cr1 167.02(17) . . ?
C28 O4 C31 109.6(2) . . ?
C28 O4 Cr1 120.74(19) . . ?
C31 O4 Cr1 129.5(2) . . ?
C32 O5 C35A 109.9(4) . . ?
C32 O5 C35 106.4(4) . . ?
C32 O5 Cr1 118.53(17) . . ?
C35A O5 Cr1 123.4(4) . . ?
C35 O5 Cr1 118.9(4) . . ?
Si4 O6 Cr2 163.89(19) . . ?
Si5 O7 Cr2 171.61(17) . . ?
Si6 O8 Cr2 163.32(18) . . ?
C66 O9 C63 109.7(2) . . ?
C66 O9 Cr2 129.43(19) . . ?
C63 O9 Cr2 120.69(18) . . ?
C70 O10 C67 107.1(2) . . ?
C70 O10 Cr2 122.54(17) . . ?
C67 O10 Cr2 119.52(19) . . ?
O1 Si1 C1 110.12(19) . . ?
O1 Si1 C4 109.69(14) . . ?
C1 Si1 C4 107.11(16) . . ?
O1 Si1 C7 110.25(14) . . ?
C1 Si1 C7 108.05(15) . . ?
C4 Si1 C7 111.56(16) . . ?
O2 Si2 C16 110.91(15) . . ?
O2 Si2 C13 108.83(13) . . ?
C16 Si2 C13 107.09(15) . . ?
O2 Si2 C10 110.50(13) . . ?
C16 Si2 C10 107.19(14) . . ?
C13 Si2 C10 112.28(16) . . ?
O3 Si3 C25 109.18(15) . . ?
O3 Si3 C19 111.18(15) . . ?
C25 Si3 C19 108.36(16) . . ?
O3 Si3 C22 109.84(15) . . ?
C25 Si3 C22 112.09(15) . . ?
C19 Si3 C22 106.17(16) . . ?
O6 Si4 C39 110.05(15) . . ?
O6 Si4 C42 110.74(16) . . ?
C39 Si4 C42 108.01(16) . . ?
O6 Si4 C36 108.95(15) . . ?
C39 Si4 C36 112.04(15) . . ?
C42 Si4 C36 107.03(17) . . ?
O7 Si5 C51 109.62(14) . . ?
O7 Si5 C45 110.71(19) . . ?
C51 Si5 C45 106.89(15) . . ?
O7 Si5 C48 109.41(14) . . ?
C51 Si5 C48 112.52(16) . . ?
C45 Si5 C48 107.67(15) . . ?
O8 Si6 C57 109.46(13) . . ?
O8 Si6 C60 110.75(15) . . ?
C57 Si6 C60 107.75(15) . . ?
O8 Si6 C54 109.97(14) . . ?
C57 Si6 C54 112.49(16) . . ?
C60 Si6 C54 106.38(15) . . ?
O1 Cr1 O3 127.66(10) . . ?
O1 Cr1 O2 131.69(13) . . ?
O3 Cr1 O2 100.64(13) . . ?
O1 Cr1 O4 88.69(10) . . ?
O3 Cr1 O4 92.62(11) . . ?
O2 Cr1 O4 90.19(8) . . ?
O1 Cr1 O5 89.54(10) . . ?
O3 Cr1 O5 88.64(11) . . ?
O2 Cr1 O5 90.82(8) . . ?
O4 Cr1 O5 178.21(12) . . ?
O6 Cr2 O8 100.52(13) . . ?
O6 Cr2 O7 127.71(11) . . ?
O8 Cr2 O7 131.76(13) . . ?
O6 Cr2 O9 90.82(11) . . ?
O8 Cr2 O9 91.58(9) . . ?
O7 Cr2 O9 89.04(10) . . ?
O6 Cr2 O10 90.26(11) . . ?
O8 Cr2 O10 88.28(9) . . ?
O7 Cr2 O10 90.25(10) . . ?
O9 Cr2 O10 178.92(13) . . ?
O5 C32 C33A 106.9(4) . . ?
O5 C32 C33 100.9(4) . . ?
C34 C33 C32 95.9(7) . . ?
C35 C34 C33 103.0(7) . . ?
O5 C35 C34 105.4(6) . . ?
C67 C68 C69 101.3(7) . . ?
C32 C33A C34A 105.1(7) . . ?
C35A C34A C33A 103.7(7) . . ?
O5 C35A C34A 106.8(6) . . ?
C69 C68A C67 107.1(13) . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.059



_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_3_mo_ST219_1b_1_0ma_gross
_database_code_depnum_ccdc_archive 'CCDC 2149140'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H58 Cr N2 O2 Si2'
_chemical_formula_weight         514.90

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'
Cr Cr 0.3209 0.6236 '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'
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      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                   20.997(4)
_cell_length_b                   29.553(5)
_cell_length_c                   15.170(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.489(2)
_cell_angle_gamma                90
_cell_volume                     9191(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.295
_cell_measurement_theta_max      30.52

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.183
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            167843
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28146
_reflns_number_gt                16855
_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       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0532P)²+1.8176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28146
_refine_ls_number_parameters     886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Cr1 Cr 0.75363(2) 0.58078(2) 0.26386(2) 0.01448(6) Uani 1 1 d . . . . .
Cr2 Cr 0.25443(2) 0.74713(2) 0.26342(2) 0.01375(6) Uani 1 1 d . . . . .
Cr3 Cr -0.24818(2) 0.91377(2) 0.26017(2) 0.01474(6) Uani 1 1 d . . . . .
Si1 Si 0.86992(2) 0.50578(2) 0.25319(3) 0.01510(8) Uani 1 1 d . . . . .
Si2 Si 0.62430(2) 0.51248(2) 0.25309(3) 0.01354(8) Uani 1 1 d . . . . .
Si3 Si 0.37282(2) 0.67405(2) 0.25171(3) 0.01530(9) Uani 1 1 d . . . . .
Si4 Si 0.12629(2) 0.67732(2) 0.25056(3) 0.01483(9) Uani 1 1 d . . . . .
Si5 Si -0.12352(2) 0.84515(2) 0.25455(3) 0.01370(8) Uani 1 1 d . . . . .
Si6 Si -0.36995(2) 0.83882(2) 0.25341(3) 0.01513(9) Uani 1 1 d . . . . .
O1 O 0.81047(5) 0.54006(3) 0.21686(7) 0.0183(2) Uani 1 1 d . . . . .
O2 O 0.68913(5) 0.54066(3) 0.29513(7) 0.0171(2) Uani 1 1 d . . . . .
O3 O 0.31253(5) 0.70771(3) 0.21548(7) 0.0175(2) Uani 1 1 d . . . . .
O4 O 0.19071(5) 0.70581(3) 0.29317(7) 0.0175(2) Uani 1 1 d . . . . .
O5 O -0.18577(5) 0.87665(3) 0.21590(7) 0.0165(2) Uani 1 1 d . . . . .
O6 O -0.30801(5) 0.87017(3) 0.29287(7) 0.0183(2) Uani 1 1 d . . . . .
N1 N 0.79320(7) 0.63964(4) 0.20644(9) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.72555(6) 0.63292(4) 0.34946(9) 0.0228(3) Uani 1 1 d . . . . .
N3 N 0.29302(6) 0.80756(4) 0.20913(9) 0.0212(3) Uani 1 1 d . . . . .
N4 N 0.22589(6) 0.79742(4) 0.35198(8) 0.0192(3) Uani 1 1 d . . . . .
N5 N -0.21444(6) 0.97482(4) 0.20233(9) 0.0243(3) Uani 1 1 d . . . . .
N6 N -0.28111(6) 0.96399(4) 0.34548(9) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.93999(7) 0.53735(5) 0.32952(11) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.953685 0.561107 0.290472 0.031 Uiso 1 1 calc R U . . .
C2 C 0.92104(9) 0.56304(6) 0.40764(12) 0.0388(5) Uani 1 1 d . . . . .
H2A H 0.881273 0.580574 0.384835 0.058 Uiso 1 1 calc R U . . .
H2B H 0.956495 0.583562 0.434951 0.058 Uiso 1 1 calc R U . . .
H2C H 0.913209 0.541428 0.453135 0.058 Uiso 1 1 calc R U . . .
C3 C 1.00121(8) 0.50913(6) 0.36544(13) 0.0403(5) Uani 1 1 d . . . . .
H3A H 1.012941 0.492328 0.315561 0.060 Uiso 1 1 calc R U . . .
H3B H 0.992632 0.487803 0.410962 0.060 Uiso 1 1 calc R U . . .
H3C H 1.037247 0.529188 0.392792 0.060 Uiso 1 1 calc R U . . .
C4 C 0.90379(7) 0.48329(5) 0.15521(10) 0.0198(3) Uani 1 1 d . . . . .
H4 H 0.941491 0.463074 0.180620 0.024 Uiso 1 1 calc R U . . .
C5 C 0.92884(9) 0.52138(6) 0.10272(12) 0.0353(4) Uani 1 1 d . . . . .
H5A H 0.942978 0.508575 0.050513 0.053 Uiso 1 1 calc R U . . .
H5B H 0.965751 0.536584 0.142209 0.053 Uiso 1 1 calc R U . . .
H5C H 0.893778 0.543299 0.081963 0.053 Uiso 1 1 calc R U . . .
C6 C 0.85305(8) 0.45514(6) 0.09002(11) 0.0278(4) Uani 1 1 d . . . . .
H6A H 0.814650 0.473849 0.066194 0.042 Uiso 1 1 calc R U . . .
H6B H 0.840170 0.429090 0.122167 0.042 Uiso 1 1 calc R U . . .
H6C H 0.871873 0.444474 0.040030 0.042 Uiso 1 1 calc R U . . .
C7 C 0.84207(7) 0.45449(5) 0.31067(10) 0.0211(3) Uani 1 1 d . . . . .
H7 H 0.804427 0.441515 0.265963 0.025 Uiso 1 1 calc R U . . .
C8 C 0.89233(8) 0.41609(5) 0.33306(11) 0.0273(3) Uani 1 1 d . . . . .
H8A H 0.906638 0.407154 0.278219 0.041 Uiso 1 1 calc R U . . .
H8B H 0.872409 0.390075 0.356757 0.041 Uiso 1 1 calc R U . . .
H8C H 0.929991 0.426566 0.378499 0.041 Uiso 1 1 calc R U . . .
C9 C 0.81546(9) 0.46606(6) 0.39428(12) 0.0339(4) Uani 1 1 d . . . . .
H9A H 0.783242 0.490417 0.379595 0.051 Uiso 1 1 calc R U . . .
H9B H 0.851372 0.475941 0.443079 0.051 Uiso 1 1 calc R U . . .
H9C H 0.794745 0.439219 0.413682 0.051 Uiso 1 1 calc R U . . .
C10 C 0.64429(7) 0.46253(5) 0.18495(9) 0.0174(3) Uani 1 1 d . . . . .
H10 H 0.681061 0.446392 0.225761 0.021 Uiso 1 1 calc R U . . .
C11 C 0.67092(8) 0.47666(6) 0.10271(11) 0.0289(4) Uani 1 1 d . . . . .
H11A H 0.688367 0.450057 0.077421 0.043 Uiso 1 1 calc R U . . .
H11B H 0.705730 0.499018 0.121097 0.043 Uiso 1 1 calc R U . . .
H11C H 0.635700 0.489956 0.056994 0.043 Uiso 1 1 calc R U . . .
C12 C 0.59018(7) 0.42696(5) 0.15811(11) 0.0238(3) Uani 1 1 d . . . . .
H12A H 0.553756 0.440071 0.114075 0.036 Uiso 1 1 calc R U . . .
H12B H 0.574898 0.417387 0.211836 0.036 Uiso 1 1 calc R U . . .
H12C H 0.607385 0.400725 0.131293 0.036 Uiso 1 1 calc R U . . .
C13 C 0.58738(7) 0.48803(5) 0.34658(10) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.546050 0.472207 0.317606 0.025 Uiso 1 1 calc R U . . .
C14 C 0.63238(9) 0.45325(6) 0.40363(11) 0.0306(4) Uani 1 1 d . . . . .
H14A H 0.640433 0.428251 0.365009 0.046 Uiso 1 1 calc R U . . .
H14B H 0.611623 0.441538 0.450955 0.046 Uiso 1 1 calc R U . . .
H14C H 0.673875 0.467692 0.431436 0.046 Uiso 1 1 calc R U . . .
C15 C 0.57019(9) 0.52492(6) 0.40876(12) 0.0328(4) Uani 1 1 d . . . . .
H15A H 0.537098 0.545102 0.373808 0.049 Uiso 1 1 calc R U . . .
H15B H 0.609415 0.542383 0.434830 0.049 Uiso 1 1 calc R U . . .
H15C H 0.553076 0.510814 0.457336 0.049 Uiso 1 1 calc R U . . .
C16 C 0.56002(7) 0.55156(5) 0.18396(10) 0.0215(3) Uani 1 1 d . . . . .
H16 H 0.547604 0.572900 0.228569 0.026 Uiso 1 1 calc R U . . .
C17 C 0.49658(8) 0.52780(6) 0.13829(13) 0.0365(4) Uani 1 1 d . . . . .
H17A H 0.463402 0.550519 0.114098 0.055 Uiso 1 1 calc R U . . .
H17B H 0.481207 0.508952 0.182613 0.055 Uiso 1 1 calc R U . . .
H17C H 0.504568 0.508724 0.088946 0.055 Uiso 1 1 calc R U . . .
C18 C 0.58460(9) 0.58132(6) 0.11647(13) 0.0404(5) Uani 1 1 d . . . . .
H18A H 0.592654 0.562633 0.066636 0.061 Uiso 1 1 calc R U . . .
H18B H 0.625234 0.596171 0.146542 0.061 Uiso 1 1 calc R U . . .
H18C H 0.551729 0.604326 0.092767 0.061 Uiso 1 1 calc R U . . .
C19 C 0.76517(9) 0.68028(5) 0.24200(13) 0.0320(4) Uani 1 1 d . . . . .
H19A H 0.720065 0.685330 0.207378 0.038 Uiso 1 1 calc R U . . .
H19B H 0.791460 0.707297 0.234792 0.038 Uiso 1 1 calc R U . . .
C20 C 0.76489(8) 0.67361(5) 0.34007(13) 0.0314(4) Uani 1 1 d . . . . .
H20A H 0.810092 0.669613 0.375225 0.038 Uiso 1 1 calc R U . . .
H20B H 0.745948 0.700508 0.363666 0.038 Uiso 1 1 calc R U . . .
C21 C 0.77057(11) 0.63661(7) 0.10739(13) 0.0473(5) Uani 1 1 d . . . . .
H21A H 0.783667 0.663951 0.079310 0.071 Uiso 1 1 calc R U . . .
H21B H 0.722931 0.633868 0.092078 0.071 Uiso 1 1 calc R U . . .
H21C H 0.790083 0.610019 0.085065 0.071 Uiso 1 1 calc R U . . .
C22 C 0.86497(8) 0.64301(6) 0.22620(14) 0.0374(4) Uani 1 1 d . . . . .
H22A H 0.883331 0.615183 0.206803 0.056 Uiso 1 1 calc R U . . .
H22B H 0.881327 0.647194 0.291249 0.056 Uiso 1 1 calc R U . . .
H22C H 0.877944 0.668881 0.193680 0.056 Uiso 1 1 calc R U . . .
C23 C 0.74344(8) 0.61532(6) 0.44315(11) 0.0333(4) Uani 1 1 d . . . . .
H23A H 0.718447 0.587759 0.447910 0.050 Uiso 1 1 calc R U . . .
H23B H 0.733525 0.638192 0.484994 0.050 Uiso 1 1 calc R U . . .
H23C H 0.790178 0.608373 0.458443 0.050 Uiso 1 1 calc R U . . .
C24 C 0.65529(7) 0.64410(5) 0.32972(13) 0.0307(4) Uani 1 1 d . . . . .
H24A H 0.642565 0.656805 0.268766 0.046 Uiso 1 1 calc R U . . .
H24B H 0.646755 0.666320 0.373719 0.046 Uiso 1 1 calc R U . . .
H24C H 0.629960 0.616602 0.333585 0.046 Uiso 1 1 calc R U . . .
C25 C 0.44244(7) 0.70646(5) 0.32714(11) 0.0241(3) Uani 1 1 d . . . . .
H25 H 0.452701 0.731709 0.288569 0.029 Uiso 1 1 calc R U . . .
C26 C 0.50670(8) 0.68058(6) 0.35693(13) 0.0351(4) Uani 1 1 d . . . . .
H26A H 0.518304 0.666276 0.304267 0.053 Uiso 1 1 calc R U . . .
H26B H 0.501627 0.657263 0.400828 0.053 Uiso 1 1 calc R U . . .
H26C H 0.541288 0.701643 0.384748 0.053 Uiso 1 1 calc R U . . .
C27 C 0.42457(8) 0.72983(6) 0.40877(12) 0.0370(4) Uani 1 1 d . . . . .
H27A H 0.383106 0.745939 0.389402 0.056 Uiso 1 1 calc R U . . .
H27B H 0.458907 0.751412 0.434947 0.056 Uiso 1 1 calc R U . . .
H27C H 0.420289 0.707073 0.454114 0.056 Uiso 1 1 calc R U . . .
C28 C 0.40659(7) 0.65202(5) 0.15356(10) 0.0191(3) Uani 1 1 d . . . . .
H28 H 0.445330 0.632713 0.178931 0.023 Uiso 1 1 calc R U . . .
C29 C 0.42955(9) 0.69062(6) 0.10026(12) 0.0312(4) Uani 1 1 d . . . . .
H29A H 0.443777 0.678141 0.047839 0.047 Uiso 1 1 calc R U . . .
H29B H 0.466024 0.706541 0.139140 0.047 Uiso 1 1 calc R U . . .
H29C H 0.393504 0.711827 0.079769 0.047 Uiso 1 1 calc R U . . .
C30 C 0.35695(8) 0.62256(5) 0.08948(10) 0.0251(3) Uani 1 1 d . . . . .
H30A H 0.317029 0.640005 0.067194 0.038 Uiso 1 1 calc R U . . .
H30B H 0.346685 0.595786 0.121917 0.038 Uiso 1 1 calc R U . . .
H30C H 0.375427 0.613047 0.038381 0.038 Uiso 1 1 calc R U . . .
C31 C 0.34637(7) 0.62239(5) 0.30988(10) 0.0209(3) Uani 1 1 d . . . . .
H31 H 0.309756 0.608407 0.264946 0.025 Uiso 1 1 calc R U . . .
C32 C 0.39878(8) 0.58552(5) 0.33376(11) 0.0277(4) Uani 1 1 d . . . . .
H32A H 0.414284 0.577102 0.279527 0.042 Uiso 1 1 calc R U . . .
H32B H 0.380128 0.558890 0.357279 0.042 Uiso 1 1 calc R U . . .
H32C H 0.435384 0.597022 0.379705 0.042 Uiso 1 1 calc R U . . .
C33 C 0.31841(9) 0.63359(6) 0.39274(11) 0.0340(4) Uani 1 1 d . . . . .
H33A H 0.285220 0.657269 0.377070 0.051 Uiso 1 1 calc R U . . .
H33B H 0.353541 0.644261 0.441822 0.051 Uiso 1 1 calc R U . . .
H33C H 0.298607 0.606380 0.412270 0.051 Uiso 1 1 calc R U . . .
C34 C 0.14772(7) 0.62738(5) 0.18358(10) 0.0190(3) Uani 1 1 d . . . . .
H34 H 0.184547 0.611596 0.224985 0.023 Uiso 1 1 calc R U . . .
C35 C 0.17476(9) 0.64192(6) 0.10208(11) 0.0296(4) Uani 1 1 d . . . . .
H35A H 0.192374 0.615459 0.076534 0.044 Uiso 1 1 calc R U . . .
H35B H 0.209529 0.664240 0.121172 0.044 Uiso 1 1 calc R U . . .
H35C H 0.139722 0.655374 0.056329 0.044 Uiso 1 1 calc R U . . .
C36 C 0.09451(8) 0.59139(5) 0.15597(11) 0.0266(3) Uani 1 1 d . . . . .
H36A H 0.058186 0.604190 0.111300 0.040 Uiso 1 1 calc R U . . .
H36B H 0.078813 0.581658 0.209263 0.040 Uiso 1 1 calc R U . . .
H36C H 0.112543 0.565339 0.129690 0.040 Uiso 1 1 calc R U . . .
C37 C 0.08848(8) 0.65262(5) 0.34297(10) 0.0220(3) Uani 1 1 d . . . . .
H37 H 0.048278 0.635748 0.313225 0.026 Uiso 1 1 calc R U . . .
C38 C 0.06832(10) 0.68913(6) 0.40350(12) 0.0374(4) Uani 1 1 d . . . . .
H38A H 0.034919 0.708624 0.367169 0.056 Uiso 1 1 calc R U . . .
H38B H 0.106462 0.707391 0.430726 0.056 Uiso 1 1 calc R U . . .
H38C H 0.050689 0.674677 0.451270 0.056 Uiso 1 1 calc R U . . .
C39 C 0.13431(9) 0.61914(6) 0.40242(11) 0.0310(4) Uani 1 1 d . . . . .
H39A H 0.144327 0.594146 0.365168 0.047 Uiso 1 1 calc R U . . .
H39B H 0.113164 0.607205 0.449160 0.047 Uiso 1 1 calc R U . . .
H39C H 0.174792 0.634622 0.430998 0.047 Uiso 1 1 calc R U . . .
C40 C 0.06203(7) 0.71575(5) 0.17967(11) 0.0242(3) Uani 1 1 d . . . . .
H40 H 0.046330 0.735758 0.223716 0.029 Uiso 1 1 calc R U . . .
C41 C 0.00136(8) 0.69126(7) 0.12705(14) 0.0403(5) Uani 1 1 d . . . . .
H41A H -0.032848 0.713457 0.103881 0.060 Uiso 1 1 calc R U . . .
H41B H -0.014339 0.669985 0.167135 0.060 Uiso 1 1 calc R U . . .
H41C H 0.012420 0.674675 0.076463 0.060 Uiso 1 1 calc R U . . .
C42 C 0.08815(9) 0.74752(6) 0.11656(13) 0.0374(4) Uani 1 1 d . . . . .
H42A H 0.099612 0.729989 0.067387 0.056 Uiso 1 1 calc R U . . .
H42B H 0.126998 0.763136 0.150348 0.056 Uiso 1 1 calc R U . . .
H42C H 0.054614 0.769838 0.091397 0.056 Uiso 1 1 calc R U . . .
C43 C 0.26537(8) 0.84728(5) 0.24724(11) 0.0262(3) Uani 1 1 d . . . . .
H43A H 0.220283 0.852837 0.213037 0.031 Uiso 1 1 calc R U . . .
H43B H 0.291824 0.874481 0.241981 0.031 Uiso 1 1 calc R U . . .
C44 C 0.26515(8) 0.83865(5) 0.34515(11) 0.0251(3) Uani 1 1 d . . . . .
H44A H 0.310391 0.834340 0.379940 0.030 Uiso 1 1 calc R U . . .
H44B H 0.246157 0.864951 0.370684 0.030 Uiso 1 1 calc R U . . .
C45 C 0.26969(11) 0.80690(6) 0.10964(12) 0.0407(5) Uani 1 1 d . . . . .
H45A H 0.282649 0.835004 0.084030 0.061 Uiso 1 1 calc R U . . .
H45B H 0.222049 0.804220 0.094633 0.061 Uiso 1 1 calc R U . . .
H45C H 0.288969 0.781036 0.084483 0.061 Uiso 1 1 calc R U . . .
C46 C 0.36474(8) 0.81098(5) 0.22871(13) 0.0320(4) Uani 1 1 d . . . . .
H46A H 0.382989 0.783950 0.206044 0.048 Uiso 1 1 calc R U . . .
H46B H 0.381347 0.813378 0.294082 0.048 Uiso 1 1 calc R U . . .
H46C H 0.377565 0.837900 0.199031 0.048 Uiso 1 1 calc R U . . .
C47 C 0.24404(8) 0.77799(6) 0.44392(10) 0.0263(3) Uani 1 1 d . . . . .
H47A H 0.218376 0.750557 0.446977 0.040 Uiso 1 1 calc R U . . .
H47B H 0.235183 0.800137 0.487832 0.040 Uiso 1 1 calc R U . . .
H47C H 0.290576 0.770397 0.457844 0.040 Uiso 1 1 calc R U . . .
C48 C 0.15560(7) 0.80867(5) 0.33381(12) 0.0265(3) Uani 1 1 d . . . . .
H48A H 0.142632 0.822629 0.274011 0.040 Uiso 1 1 calc R U . . .
H48B H 0.147372 0.829857 0.379784 0.040 Uiso 1 1 calc R U . . .
H48C H 0.130235 0.780978 0.335602 0.040 Uiso 1 1 calc R U . . .
C49 C -0.05469(7) 0.88056(5) 0.32489(10) 0.0209(3) Uani 1 1 d . . . . .
H49 H -0.046310 0.905271 0.283825 0.025 Uiso 1 1 calc R U . . .
C50 C -0.07186(8) 0.90453(6) 0.40574(12) 0.0346(4) Uani 1 1 d . . . . .
H50A H -0.039190 0.927891 0.427897 0.052 Uiso 1 1 calc R U . . .
H50B H -0.072466 0.882505 0.453835 0.052 Uiso 1 1 calc R U . . .
H50C H -0.114960 0.918607 0.387406 0.052 Uiso 1 1 calc R U . . .
C51 C 0.01071(7) 0.85580(6) 0.35479(12) 0.0291(4) Uani 1 1 d . . . . .
H51A H 0.022191 0.841073 0.302468 0.044 Uiso 1 1 calc R U . . .
H51B H 0.006927 0.832909 0.400128 0.044 Uiso 1 1 calc R U . . .
H51C H 0.044741 0.877608 0.380874 0.044 Uiso 1 1 calc R U . . .
C52 C -0.08978(7) 0.82109(5) 0.15774(10) 0.0191(3) Uani 1 1 d . . . . .
H52 H -0.050158 0.802875 0.184418 0.023 Uiso 1 1 calc R U . . .
C53 C -0.06892(9) 0.85866(6) 0.10042(11) 0.0305(4) Uani 1 1 d . . . . .
H53A H -0.054739 0.845221 0.048800 0.046 Uiso 1 1 calc R U . . .
H53B H -0.032818 0.875835 0.137183 0.046 Uiso 1 1 calc R U . . .
H53C H -0.105858 0.878974 0.078589 0.046 Uiso 1 1 calc R U . . .
C54 C -0.13864(8) 0.78953(5) 0.09708(10) 0.0262(3) Uani 1 1 d . . . . .
H54A H -0.179030 0.806114 0.072738 0.039 Uiso 1 1 calc R U . . .
H54B H -0.148203 0.763692 0.132596 0.039 Uiso 1 1 calc R U . . .
H54C H -0.119850 0.778647 0.047210 0.039 Uiso 1 1 calc R U . . .
C55 C -0.14672(7) 0.79515(5) 0.31987(10) 0.0183(3) Uani 1 1 d . . . . .
H55 H -0.183984 0.780092 0.277910 0.022 Uiso 1 1 calc R U . . .
C56 C -0.09375(8) 0.75861(5) 0.34446(11) 0.0240(3) Uani 1 1 d . . . . .
H56A H -0.079016 0.749454 0.290065 0.036 Uiso 1 1 calc R U . . .
H56B H -0.111694 0.732315 0.370084 0.036 Uiso 1 1 calc R U . . .
H56C H -0.056774 0.770780 0.388916 0.036 Uiso 1 1 calc R U . . .
C57 C -0.17274(8) 0.80813(6) 0.40328(11) 0.0275(4) Uani 1 1 d . . . . .
H57A H -0.206588 0.831321 0.386818 0.041 Uiso 1 1 calc R U . . .
H57B H -0.136971 0.820042 0.450028 0.041 Uiso 1 1 calc R U . . .
H57C H -0.191304 0.781345 0.426368 0.041 Uiso 1 1 calc R U . . .
C58 C -0.34457(7) 0.78746(5) 0.19342(10) 0.0198(3) Uani 1 1 d . . . . .
H58 H -0.307563 0.773347 0.237492 0.024 Uiso 1 1 calc R U . . .
C59 C -0.31685(9) 0.80045(6) 0.11152(11) 0.0310(4) Uani 1 1 d . . . . .
H59A H -0.297087 0.773778 0.089861 0.046 Uiso 1 1 calc R U . . .
H59B H -0.283655 0.824008 0.128867 0.046 Uiso 1 1 calc R U . . .
H59C H -0.352058 0.811881 0.063379 0.046 Uiso 1 1 calc R U . . .
C60 C -0.39606(8) 0.75015(5) 0.16828(11) 0.0261(3) Uani 1 1 d . . . . .
H60A H -0.433083 0.761706 0.123083 0.039 Uiso 1 1 calc R U . . .
H60B H -0.411112 0.740749 0.222292 0.039 Uiso 1 1 calc R U . . .
H60C H -0.376897 0.724155 0.143392 0.039 Uiso 1 1 calc R U . . .
C61 C -0.40696(7) 0.81575(5) 0.34800(10) 0.0204(3) Uani 1 1 d . . . . .
H61 H -0.445303 0.796657 0.319863 0.024 Uiso 1 1 calc R U . . .
C62 C -0.43143(10) 0.85296(6) 0.40292(13) 0.0379(4) Uani 1 1 d . . . . .
H62A H -0.465463 0.870627 0.363186 0.057 Uiso 1 1 calc R U . . .
H62B H -0.395072 0.872890 0.429654 0.057 Uiso 1 1 calc R U . . .
H62C H -0.449387 0.839126 0.451009 0.057 Uiso 1 1 calc R U . . .
C63 C -0.35884(9) 0.78559(6) 0.41214(11) 0.0295(4) Uani 1 1 d . . . . .
H63A H -0.346952 0.759688 0.378704 0.044 Uiso 1 1 calc R U . . .
H63B H -0.379142 0.774742 0.460594 0.044 Uiso 1 1 calc R U . . .
H63C H -0.319575 0.803017 0.438233 0.044 Uiso 1 1 calc R U . . .
C64 C -0.43651(7) 0.87375(6) 0.17751(11) 0.0258(3) Uani 1 1 d . . . . .
H64 H -0.453447 0.894699 0.218866 0.031 Uiso 1 1 calc R U . . .
C65 C -0.49551(8) 0.84664(7) 0.12842(13) 0.0400(5) Uani 1 1 d . . . . .
H65A H -0.531085 0.867414 0.102774 0.060 Uiso 1 1 calc R U . . .
H65B H -0.509798 0.826171 0.171159 0.060 Uiso 1 1 calc R U . . .
H65C H -0.483521 0.828949 0.079833 0.060 Uiso 1 1 calc R U . . .
C66 C -0.41229(9) 0.90409(7) 0.11046(13) 0.0417(5) Uani 1 1 d . . . . .
H66A H -0.399812 0.885414 0.063554 0.063 Uiso 1 1 calc R U . . .
H66B H -0.374383 0.921406 0.142100 0.063 Uiso 1 1 calc R U . . .
H66C H -0.447100 0.924986 0.082599 0.063 Uiso 1 1 calc R U . . .
C67 C -0.24470(9) 1.01403(6) 0.23906(13) 0.0375(4) Uani 1 1 d . . . . .
H67A H -0.290068 1.018082 0.204548 0.045 Uiso 1 1 calc R U . . .
H67B H -0.219996 1.041922 0.232635 0.045 Uiso 1 1 calc R U . . .
C68 C -0.24462(9) 1.00621(6) 0.33698(13) 0.0379(4) Uani 1 1 d . . . . .
H68A H -0.199210 1.003503 0.372154 0.045 Uiso 1 1 calc R U . . .
H68B H -0.265437 1.032113 0.361103 0.045 Uiso 1 1 calc R U . . .
C69 C -0.23736(10) 0.97240(7) 0.10364(13) 0.0466(5) Uani 1 1 d . . . . .
H69A H -0.225057 1.000170 0.076183 0.070 Uiso 1 1 calc R U . . .
H69B H -0.284930 0.969124 0.088667 0.070 Uiso 1 1 calc R U . . .
H69C H -0.217364 0.946291 0.080370 0.070 Uiso 1 1 calc R U . . .
C70 C -0.14307(8) 0.98025(6) 0.22127(14) 0.0355(4) Uani 1 1 d . . . . .
H70A H -0.123319 0.953507 0.199844 0.053 Uiso 1 1 calc R U . . .
H70B H -0.126451 0.983639 0.286457 0.053 Uiso 1 1 calc R U . . .
H70C H -0.131934 1.007202 0.190121 0.053 Uiso 1 1 calc R U . . .
C71 C -0.26161(9) 0.94609(6) 0.43867(11) 0.0363(4) Uani 1 1 d . . . . .
H71A H -0.285110 0.917848 0.443329 0.055 Uiso 1 1 calc R U . . .
H71B H -0.272262 0.968325 0.481199 0.055 Uiso 1 1 calc R U . . .
H71C H -0.214546 0.940266 0.453113 0.055 Uiso 1 1 calc R U . . .
C72 C -0.35187(8) 0.97275(6) 0.32580(13) 0.0346(4) Uani 1 1 d . . . . .
H72A H -0.365560 0.985035 0.264627 0.052 Uiso 1 1 calc R U . . .
H72B H -0.361896 0.994614 0.369437 0.052 Uiso 1 1 calc R U . . .
H72C H -0.375208 0.944408 0.330256 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
Cr1 O2 1.9345(10) . ?
Cr1 O1 1.9360(10) . ?
Cr1 N2 2.1772(13) . ?
Cr1 N1 2.1882(13) . ?
Cr2 O4 1.9354(10) . ?
Cr2 O3 1.9386(10) . ?
Cr2 N4 2.1726(12) . ?
Cr2 N3 2.1939(12) . ?
Cr3 O5 1.9370(10) . ?
Cr3 O6 1.9375(10) . ?
Cr3 N6 2.1779(13) . ?
Cr3 N5 2.1900(13) . ?
Si1 O1 1.6097(10) . ?
Si1 C4 1.9010(15) . ?
Si1 C7 1.9027(15) . ?
Si1 C1 1.9076(15) . ?
Si2 O2 1.6056(10) . ?
Si2 C13 1.9000(15) . ?
Si2 C10 1.9005(14) . ?
Si2 C16 1.9087(14) . ?
Si3 O3 1.6103(10) . ?
Si3 C28 1.8974(15) . ?
Si3 C31 1.9052(15) . ?
Si3 C25 1.9079(15) . ?
Si4 O4 1.6056(10) . ?
Si4 C37 1.8999(16) . ?
Si4 C34 1.9003(15) . ?
Si4 C40 1.9076(15) . ?
Si5 O5 1.6085(10) . ?
Si5 C55 1.9005(15) . ?
Si5 C52 1.9011(15) . ?
Si5 C49 1.9119(14) . ?
Si6 O6 1.6037(11) . ?
Si6 C61 1.9000(15) . ?
Si6 C58 1.9040(15) . ?
Si6 C64 1.9100(15) . ?
N1 C22 1.475(2) . ?
N1 C21 1.477(2) . ?
N1 C19 1.489(2) . ?
N2 C24 1.4779(19) . ?
N2 C20 1.4829(19) . ?
N2 C23 1.484(2) . ?
N3 C46 1.474(2) . ?
N3 C43 1.4812(19) . ?
N3 C45 1.483(2) . ?
N4 C48 1.4796(18) . ?
N4 C47 1.4800(19) . ?
N4 C44 1.4873(18) . ?
N5 C69 1.472(2) . ?
N5 C70 1.472(2) . ?
N5 C67 1.487(2) . ?
N6 C72 1.474(2) . ?
N6 C71 1.482(2) . ?
N6 C68 1.484(2) . ?
C1 C3 1.530(2) . ?
C1 C2 1.531(2) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.533(2) . ?
C4 C5 1.536(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.531(2) . ?
C7 C8 1.537(2) . ?
C7 H7 1.0000 . ?
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 1.531(2) . ?
C10 C12 1.5368(19) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(2) . ?
C13 C15 1.535(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.522(2) . ?
C16 C17 1.532(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.502(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(2) . ?
C25 C27 1.534(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.533(2) . ?
C28 C29 1.535(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.534(2) . ?
C31 C32 1.535(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.529(2) . ?
C34 C36 1.534(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.531(2) . ?
C37 C38 1.534(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.525(2) . ?
C40 C41 1.531(2) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.508(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.526(2) . ?
C49 C51 1.535(2) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.532(2) . ?
C52 C54 1.536(2) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.532(2) . ?
C55 C56 1.537(2) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.531(2) . ?
C58 C60 1.534(2) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.529(2) . ?
C61 C62 1.534(2) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C66 1.524(2) . ?
C64 C65 1.527(2) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.503(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cr1 O1 103.26(5) . . ?
O2 Cr1 N2 89.61(5) . . ?
O1 Cr1 N2 158.06(5) . . ?
O2 Cr1 N1 158.59(5) . . ?
O1 Cr1 N1 91.73(5) . . ?
N2 Cr1 N1 81.36(5) . . ?
O4 Cr2 O3 103.37(5) . . ?
O4 Cr2 N4 89.45(5) . . ?
O3 Cr2 N4 157.38(4) . . ?
O4 Cr2 N3 158.62(5) . . ?
O3 Cr2 N3 92.00(5) . . ?
N4 Cr2 N3 81.31(5) . . ?
O5 Cr3 O6 103.69(5) . . ?
O5 Cr3 N6 156.57(5) . . ?
O6 Cr3 N6 89.68(5) . . ?
O5 Cr3 N5 91.49(5) . . ?
O6 Cr3 N5 159.12(5) . . ?
N6 Cr3 N5 81.28(5) . . ?
O1 Si1 C4 110.24(6) . . ?
O1 Si1 C7 111.46(6) . . ?
C4 Si1 C7 106.48(7) . . ?
O1 Si1 C1 109.83(6) . . ?
C4 Si1 C1 106.01(7) . . ?
C7 Si1 C1 112.62(7) . . ?
O2 Si2 C13 110.40(6) . . ?
O2 Si2 C10 110.55(6) . . ?
C13 Si2 C10 106.52(7) . . ?
O2 Si2 C16 110.03(6) . . ?
C13 Si2 C16 106.62(7) . . ?
C10 Si2 C16 112.60(7) . . ?
O3 Si3 C28 110.10(6) . . ?
O3 Si3 C31 111.51(6) . . ?
C28 Si3 C31 106.52(7) . . ?
O3 Si3 C25 109.78(6) . . ?
C28 Si3 C25 105.97(7) . . ?
C31 Si3 C25 112.75(7) . . ?
O4 Si4 C37 110.77(6) . . ?
O4 Si4 C34 110.26(6) . . ?
C37 Si4 C34 106.32(7) . . ?
O4 Si4 C40 110.27(6) . . ?
C37 Si4 C40 106.69(7) . . ?
C34 Si4 C40 112.42(7) . . ?
O5 Si5 C55 111.12(6) . . ?
O5 Si5 C52 110.13(6) . . ?
C55 Si5 C52 106.99(7) . . ?
O5 Si5 C49 110.08(6) . . ?
C55 Si5 C49 112.49(7) . . ?
C52 Si5 C49 105.84(7) . . ?
O6 Si6 C61 110.89(6) . . ?
O6 Si6 C58 110.52(6) . . ?
C61 Si6 C58 106.11(7) . . ?
O6 Si6 C64 109.96(6) . . ?
C61 Si6 C64 106.48(7) . . ?
C58 Si6 C64 112.75(7) . . ?
Si1 O1 Cr1 139.40(6) . . ?
Si2 O2 Cr1 143.02(6) . . ?
Si3 O3 Cr2 139.05(6) . . ?
Si4 O4 Cr2 143.28(6) . . ?
Si5 O5 Cr3 139.36(6) . . ?
Si6 O6 Cr3 143.81(6) . . ?
C22 N1 C21 107.49(15) . . ?
C22 N1 C19 109.78(13) . . ?
C21 N1 C19 110.60(14) . . ?
C22 N1 Cr1 115.59(10) . . ?
C21 N1 Cr1 106.88(10) . . ?
C19 N1 Cr1 106.46(10) . . ?
C24 N2 C20 110.59(12) . . ?
C24 N2 C23 107.90(13) . . ?
C20 N2 C23 110.21(13) . . ?
C24 N2 Cr1 115.13(10) . . ?
C20 N2 Cr1 106.75(9) . . ?
C23 N2 Cr1 106.14(10) . . ?
C46 N3 C43 109.66(12) . . ?
C46 N3 C45 107.71(14) . . ?
C43 N3 C45 109.68(13) . . ?
C46 N3 Cr2 115.11(9) . . ?
C43 N3 Cr2 106.91(9) . . ?
C45 N3 Cr2 107.69(10) . . ?
C48 N4 C47 107.81(12) . . ?
C48 N4 C44 110.39(12) . . ?
C47 N4 C44 110.48(12) . . ?
C48 N4 Cr2 115.85(9) . . ?
C47 N4 Cr2 105.55(9) . . ?
C44 N4 Cr2 106.63(9) . . ?
C69 N5 C70 107.40(14) . . ?
C69 N5 C67 110.29(14) . . ?
C70 N5 C67 109.97(13) . . ?
C69 N5 Cr3 107.73(10) . . ?
C70 N5 Cr3 114.54(10) . . ?
C67 N5 Cr3 106.89(10) . . ?
C72 N6 C71 108.33(13) . . ?
C72 N6 C68 110.59(13) . . ?
C71 N6 C68 109.98(14) . . ?
C72 N6 Cr3 115.78(10) . . ?
C71 N6 Cr3 105.41(10) . . ?
C68 N6 Cr3 106.56(10) . . ?
C3 C1 C2 109.49(14) . . ?
C3 C1 Si1 115.32(11) . . ?
C2 C1 Si1 114.64(11) . . ?
C3 C1 H1 105.5 . . ?
C2 C1 H1 105.5 . . ?
Si1 C1 H1 105.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 109.36(13) . . ?
C6 C4 Si1 111.65(11) . . ?
C5 C4 Si1 112.14(11) . . ?
C6 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
Si1 C4 H4 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 109.75(13) . . ?
C9 C7 Si1 113.90(11) . . ?
C8 C7 Si1 115.16(11) . . ?
C9 C7 H7 105.7 . . ?
C8 C7 H7 105.7 . . ?
Si1 C7 H7 105.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.49(12) . . ?
C11 C10 Si2 113.18(10) . . ?
C12 C10 Si2 115.97(10) . . ?
C11 C10 H10 105.4 . . ?
C12 C10 H10 105.4 . . ?
Si2 C10 H10 105.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.14(13) . . ?
C14 C13 Si2 112.07(11) . . ?
C15 C13 Si2 112.14(11) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
Si2 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.41(14) . . ?
C18 C16 Si2 114.64(11) . . ?
C17 C16 Si2 114.42(11) . . ?
C18 C16 H16 105.5 . . ?
C17 C16 H16 105.5 . . ?
Si2 C16 H16 105.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 109.84(13) . . ?
N1 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N1 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N2 C20 C19 108.86(13) . . ?
N2 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
N2 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.90(13) . . ?
C26 C25 Si3 115.98(11) . . ?
C27 C25 Si3 114.89(11) . . ?
C26 C25 H25 104.9 . . ?
C27 C25 H25 104.9 . . ?
Si3 C25 H25 104.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 109.63(13) . . ?
C30 C28 Si3 111.98(11) . . ?
C29 C28 Si3 111.81(11) . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
Si3 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 109.97(13) . . ?
C33 C31 Si3 114.09(11) . . ?
C32 C31 Si3 114.34(11) . . ?
C33 C31 H31 105.9 . . ?
C32 C31 H31 105.9 . . ?
Si3 C31 H31 105.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 110.48(12) . . ?
C35 C34 Si4 112.72(10) . . ?
C36 C34 Si4 116.23(11) . . ?
C35 C34 H34 105.5 . . ?
C36 C34 H34 105.5 . . ?
Si4 C34 H34 105.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.76(13) . . ?
C39 C37 Si4 111.92(11) . . ?
C38 C37 Si4 112.63(11) . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
Si4 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 109.59(14) . . ?
C42 C40 Si4 114.44(11) . . ?
C41 C40 Si4 114.83(11) . . ?
C42 C40 H40 105.7 . . ?
C41 C40 H40 105.7 . . ?
Si4 C40 H40 105.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 109.59(12) . . ?
N3 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
N3 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
N4 C44 C43 109.08(12) . . ?
N4 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
N4 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C51 109.61(13) . . ?
C50 C49 Si5 114.92(11) . . ?
C51 C49 Si5 115.08(10) . . ?
C50 C49 H49 105.4 . . ?
C51 C49 H49 105.4 . . ?
Si5 C49 H49 105.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 109.63(13) . . ?
C53 C52 Si5 111.56(11) . . ?
C54 C52 Si5 112.19(11) . . ?
C53 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
Si5 C52 H52 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 110.13(12) . . ?
C57 C55 Si5 114.42(10) . . ?
C56 C55 Si5 114.78(10) . . ?
C57 C55 H55 105.5 . . ?
C56 C55 H55 105.5 . . ?
Si5 C55 H55 105.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C60 110.47(12) . . ?
C59 C58 Si6 112.52(11) . . ?
C60 C58 Si6 115.90(11) . . ?
C59 C58 H58 105.7 . . ?
C60 C58 H58 105.7 . . ?
Si6 C58 H58 105.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 108.98(13) . . ?
C63 C61 Si6 111.59(11) . . ?
C62 C61 Si6 113.13(11) . . ?
C63 C61 H61 107.6 . . ?
C62 C61 H61 107.6 . . ?
Si6 C61 H61 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66 C64 C65 109.63(14) . . ?
C66 C64 Si6 114.47(11) . . ?
C65 C64 Si6 114.90(12) . . ?
C66 C64 H64 105.6 . . ?
C65 C64 H64 105.6 . . ?
Si6 C64 H64 105.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 C68 109.96(14) . . ?
N5 C67 H67A 109.7 . . ?
C68 C67 H67A 109.7 . . ?
N5 C67 H67B 109.7 . . ?
C68 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
N6 C68 C67 108.95(14) . . ?
N6 C68 H68A 109.9 . . ?
C67 C68 H68A 109.9 . . ?
N6 C68 H68B 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
N5 C69 H69A 109.5 . . ?
N5 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N5 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N5 C70 H70A 109.5 . . ?
N5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N6 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C72 H72A 109.5 . . ?
N6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.083


