# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2538864'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-04-28 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         'C33 H60 Cr N6 O3 Si3'
_chemical_formula_sum            'C33 H60 Cr N6 O3 Si3'
_chemical_formula_weight         725.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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                   17.1775(3)
_cell_length_b                   10.9182(2)
_cell_length_c                   21.2108(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.770(2)
_cell_angle_gamma                90
_cell_volume                     3907.96(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10671
_cell_measurement_theta_min      4.2320
_cell_measurement_theta_max      73.2430

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.599
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_T_min  0.69381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       w-scans
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18888
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.243
_diffrn_reflns_theta_max         75.583
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3917
_reflns_number_gt                3425
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0566P)²+3.9937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3917
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Cr01 Cr 0.500000 0.37089(4) 0.750000 0.01736(13) Uani 1 2 d S T P . .
Si02 Si 0.500000 0.15433(7) 0.750000 0.01965(17) Uani 1 2 d S T P . .
Si03 Si 0.37630(3) 0.35342(5) 0.68354(2) 0.02013(14) Uani 1 1 d . . . . .
O004 O 0.500000 0.64549(17) 0.750000 0.0265(5) Uani 1 2 d S T P . .
O005 O 0.41766(9) 0.41757(14) 0.86166(7) 0.0298(3) Uani 1 1 d . . . . .
N006 N 0.49522(10) 0.04064(15) 0.69061(8) 0.0226(4) Uani 1 1 d . . . . .
N007 N 0.33663(10) 0.40877(17) 0.60617(8) 0.0259(4) Uani 1 1 d . . . . .
N008 N 0.29440(10) 0.25535(16) 0.68012(8) 0.0245(4) Uani 1 1 d . . . . .
C009 C 0.500000 0.5392(3) 0.750000 0.0227(6) Uani 1 2 d S T P . .
C00A C 0.44926(12) 0.39127(18) 0.81977(10) 0.0226(4) Uani 1 1 d . . . . .
C00B C 0.49756(13) -0.07580(19) 0.71844(10) 0.0263(4) Uani 1 1 d . . . . .
H00B H 0.495778 -0.149054 0.694043 0.032 Uiso 1 1 calc R U . . .
C00C C 0.26453(12) 0.1736(2) 0.72724(10) 0.0258(4) Uani 1 1 d . . . . .
C00D C 0.48627(13) 0.03799(19) 0.61873(10) 0.0255(4) Uani 1 1 d . . . . .
C00E C 0.30507(12) 0.2039(2) 0.79554(10) 0.0280(5) Uani 1 1 d . . . . .
H00A H 0.362258 0.190383 0.800096 0.042 Uiso 1 1 calc R U . . .
H00C H 0.283962 0.150940 0.825665 0.042 Uiso 1 1 calc R U . . .
H00D H 0.295111 0.289765 0.804827 0.042 Uiso 1 1 calc R U . . .
C00F C 0.24750(13) 0.2576(2) 0.61863(11) 0.0325(5) Uani 1 1 d . . . . .
H00F H 0.203021 0.205459 0.606197 0.039 Uiso 1 1 calc R U . . .
C00G C 0.36010(13) 0.5071(2) 0.56425(10) 0.0295(5) Uani 1 1 d . . . . .
C00H C 0.55218(14) -0.0417(2) 0.60035(11) 0.0340(5) Uani 1 1 d . . . . .
H00E H 0.551414 -0.034171 0.554196 0.051 Uiso 1 1 calc R U . . .
H00G H 0.543537 -0.127431 0.610872 0.051 Uiso 1 1 calc R U . . .
H00H H 0.603663 -0.014384 0.624238 0.051 Uiso 1 1 calc R U . . .
C00I C 0.27029(13) 0.3387(2) 0.57910(11) 0.0333(5) Uani 1 1 d . . . . .
H00I H 0.243780 0.348449 0.535903 0.040 Uiso 1 1 calc R U . . .
C00J C 0.17536(13) 0.1927(2) 0.72361(12) 0.0333(5) Uani 1 1 d . . . . .
H00J H 0.146536 0.163887 0.681966 0.050 Uiso 1 1 calc R U . . .
H00K H 0.164587 0.279951 0.728482 0.050 Uiso 1 1 calc R U . . .
H00L H 0.157957 0.146337 0.758047 0.050 Uiso 1 1 calc R U . . .
C00K C 0.41565(14) 0.5989(2) 0.60345(11) 0.0338(5) Uani 1 1 d . . . . .
H00M H 0.428899 0.663523 0.575151 0.051 Uiso 1 1 calc R U . . .
H00N H 0.464242 0.557195 0.624161 0.051 Uiso 1 1 calc R U . . .
H00O H 0.389617 0.635323 0.636327 0.051 Uiso 1 1 calc R U . . .
C00L C 0.40513(14) -0.0139(2) 0.59000(11) 0.0350(5) Uani 1 1 d . . . . .
H00P H 0.401098 -0.024458 0.543623 0.052 Uiso 1 1 calc R U . . .
H00Q H 0.363855 0.042746 0.598136 0.052 Uiso 1 1 calc R U . . .
H00R H 0.398206 -0.093305 0.609754 0.052 Uiso 1 1 calc R U . . .
C00M C 0.28044(14) 0.0395(2) 0.71283(12) 0.0340(5) Uani 1 1 d . . . . .
H00S H 0.255448 0.020304 0.668530 0.051 Uiso 1 1 calc R U . . .
H00T H 0.258349 -0.013595 0.742336 0.051 Uiso 1 1 calc R U . . .
H00U H 0.337715 0.025920 0.718404 0.051 Uiso 1 1 calc R U . . .
C00N C 0.40039(16) 0.4478(3) 0.51336(11) 0.0415(6) Uani 1 1 d . . . . .
H00V H 0.366237 0.383042 0.491265 0.062 Uiso 1 1 calc R U . . .
H00W H 0.451203 0.412403 0.534036 0.062 Uiso 1 1 calc R U . . .
H00X H 0.409509 0.509884 0.482180 0.062 Uiso 1 1 calc R U . . .
C00O C 0.49363(15) 0.1645(2) 0.59110(10) 0.0335(5) Uani 1 1 d . . . . .
H00Y H 0.484989 0.159449 0.544175 0.050 Uiso 1 1 calc R U . . .
H00Z H 0.546750 0.197063 0.607405 0.050 Uiso 1 1 calc R U . . .
H010 H 0.453908 0.218944 0.603839 0.050 Uiso 1 1 calc R U . . .
C00P C 0.28614(16) 0.5780(3) 0.53148(14) 0.0495(7) Uani 1 1 d . . . . .
H011 H 0.302412 0.650287 0.509793 0.074 Uiso 1 1 calc R U . . .
H012 H 0.255626 0.603909 0.563845 0.074 Uiso 1 1 calc R U . . .
H013 H 0.253262 0.525022 0.499926 0.074 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
Cr01 C009 1.838(3) . ?
Cr01 C00A 1.866(2) 2_656 ?
Cr01 C00A 1.866(2) . ?
Cr01 Si03 2.3279(5) . ?
Cr01 Si03 2.3279(5) 2_656 ?
Cr01 Si02 2.3645(9) . ?
Si02 N006 1.7595(17) . ?
Si02 N006 1.7595(17) 2_656 ?
Si03 N008 1.7586(17) . ?
Si03 N007 1.7621(18) . ?
O004 C009 1.160(4) . ?
O005 C00A 1.160(3) . ?
N006 C00B 1.399(3) . ?
N006 C00D 1.504(3) . ?
N007 C00I 1.403(3) . ?
N007 C00G 1.497(3) . ?
N008 C00F 1.399(3) . ?
N008 C00C 1.500(3) . ?
C00B C00B 1.326(4) 2_656 ?
C00B H00B 0.9500 . ?
C00C C00E 1.522(3) . ?
C00C C00M 1.530(3) . ?
C00C C00J 1.533(3) . ?
C00D C00O 1.515(3) . ?
C00D C00L 1.522(3) . ?
C00D C00H 1.535(3) . ?
C00E H00A 0.9800 . ?
C00E H00C 0.9800 . ?
C00E H00D 0.9800 . ?
C00F C00I 1.327(3) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.520(3) . ?
C00G C00N 1.531(3) . ?
C00G C00P 1.538(3) . ?
C00H H00E 0.9800 . ?
C00H H00G 0.9800 . ?
C00H H00H 0.9800 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00J H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00K H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00L H00Q 0.9800 . ?
C00L H00R 0.9800 . ?
C00M H00S 0.9800 . ?
C00M H00T 0.9800 . ?
C00M H00U 0.9800 . ?
C00N H00V 0.9800 . ?
C00N H00W 0.9800 . ?
C00N H00X 0.9800 . ?
C00O H00Y 0.9800 . ?
C00O H00Z 0.9800 . ?
C00O H010 0.9800 . ?
C00P H011 0.9800 . ?
C00P H012 0.9800 . ?
C00P H013 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
C009 Cr01 C00A 83.15(6) . 2_656 ?
C009 Cr01 C00A 83.15(6) . . ?
C00A Cr01 C00A 166.30(13) 2_656 . ?
C009 Cr01 Si03 94.700(17) . . ?
C00A Cr01 Si03 92.19(6) 2_656 . ?
C00A Cr01 Si03 88.93(6) . . ?
C009 Cr01 Si03 94.700(17) . 2_656 ?
C00A Cr01 Si03 88.93(6) 2_656 2_656 ?
C00A Cr01 Si03 92.20(6) . 2_656 ?
Si03 Cr01 Si03 170.60(3) . 2_656 ?
C009 Cr01 Si02 180.0 . . ?
C00A Cr01 Si02 96.85(6) 2_656 . ?
C00A Cr01 Si02 96.85(6) . . ?
Si03 Cr01 Si02 85.300(17) . . ?
Si03 Cr01 Si02 85.300(17) 2_656 . ?
N006 Si02 N006 90.26(11) . 2_656 ?
N006 Si02 Cr01 134.87(6) . . ?
N006 Si02 Cr01 134.87(6) 2_656 . ?
N008 Si03 N007 90.18(8) . . ?
N008 Si03 Cr01 135.03(6) . . ?
N007 Si03 Cr01 133.33(6) . . ?
C00B N006 C00D 113.57(16) . . ?
C00B N006 Si02 110.19(13) . . ?
C00D N006 Si02 136.19(14) . . ?
C00I N007 C00G 115.89(17) . . ?
C00I N007 Si03 109.70(14) . . ?
C00G N007 Si03 134.35(14) . . ?
C00F N008 C00C 114.99(17) . . ?
C00F N008 Si03 110.15(14) . . ?
C00C N008 Si03 134.86(14) . . ?
O004 C009 Cr01 180.0 . . ?
O005 C00A Cr01 172.48(18) . . ?
C00B C00B N006 114.68(11) 2_656 . ?
C00B C00B H00B 122.7 2_656 . ?
N006 C00B H00B 122.7 . . ?
N008 C00C C00E 110.62(16) . . ?
N008 C00C C00M 109.88(17) . . ?
C00E C00C C00M 109.32(18) . . ?
N008 C00C C00J 110.39(17) . . ?
C00E C00C C00J 107.07(18) . . ?
C00M C00C C00J 109.51(18) . . ?
N006 C00D C00O 112.00(16) . . ?
N006 C00D C00L 108.99(17) . . ?
C00O C00D C00L 108.71(19) . . ?
N006 C00D C00H 109.14(17) . . ?
C00O C00D C00H 107.45(18) . . ?
C00L C00D C00H 110.55(18) . . ?
C00C C00E H00A 109.5 . . ?
C00C C00E H00C 109.5 . . ?
H00A C00E H00C 109.5 . . ?
C00C C00E H00D 109.5 . . ?
H00A C00E H00D 109.5 . . ?
H00C C00E H00D 109.5 . . ?
C00I C00F N008 114.47(19) . . ?
C00I C00F H00F 122.8 . . ?
N008 C00F H00F 122.8 . . ?
N007 C00G C00K 111.07(17) . . ?
N007 C00G C00N 108.83(19) . . ?
C00K C00G C00N 110.2(2) . . ?
N007 C00G C00P 109.75(18) . . ?
C00K C00G C00P 107.2(2) . . ?
C00N C00G C00P 109.8(2) . . ?
C00D C00H H00E 109.5 . . ?
C00D C00H H00G 109.5 . . ?
H00E C00H H00G 109.5 . . ?
C00D C00H H00H 109.5 . . ?
H00E C00H H00H 109.5 . . ?
H00G C00H H00H 109.5 . . ?
C00F C00I N007 114.7(2) . . ?
C00F C00I H00I 122.6 . . ?
N007 C00I H00I 122.6 . . ?
C00C C00J H00J 109.5 . . ?
C00C C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C00C C00J H00L 109.5 . . ?
H00J C00J H00L 109.5 . . ?
H00K C00J H00L 109.5 . . ?
C00G C00K H00M 109.5 . . ?
C00G C00K H00N 109.5 . . ?
H00M C00K H00N 109.5 . . ?
C00G C00K H00O 109.5 . . ?
H00M C00K H00O 109.5 . . ?
H00N C00K H00O 109.5 . . ?
C00D C00L H00P 109.5 . . ?
C00D C00L H00Q 109.5 . . ?
H00P C00L H00Q 109.5 . . ?
C00D C00L H00R 109.5 . . ?
H00P C00L H00R 109.5 . . ?
H00Q C00L H00R 109.5 . . ?
C00C C00M H00S 109.5 . . ?
C00C C00M H00T 109.5 . . ?
H00S C00M H00T 109.5 . . ?
C00C C00M H00U 109.5 . . ?
H00S C00M H00U 109.5 . . ?
H00T C00M H00U 109.5 . . ?
C00G C00N H00V 109.5 . . ?
C00G C00N H00W 109.5 . . ?
H00V C00N H00W 109.5 . . ?
C00G C00N H00X 109.5 . . ?
H00V C00N H00X 109.5 . . ?
H00W C00N H00X 109.5 . . ?
C00D C00O H00Y 109.5 . . ?
C00D C00O H00Z 109.5 . . ?
H00Y C00O H00Z 109.5 . . ?
C00D C00O H010 109.5 . . ?
H00Y C00O H010 109.5 . . ?
H00Z C00O H010 109.5 . . ?
C00G C00P H011 109.5 . . ?
C00G C00P H012 109.5 . . ?
H011 C00P H012 109.5 . . ?
C00G C00P H013 109.5 . . ?
H011 C00P H013 109.5 . . ?
H012 C00P H013 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N006 Si02 N006 C00B -0.07(10) 2_656 . . . ?
Cr01 Si02 N006 C00B 179.93(10) . . . . ?
N006 Si02 N006 C00D 177.0(2) 2_656 . . . ?
Cr01 Si02 N006 C00D -3.0(2) . . . . ?
N008 Si03 N007 C00I -8.05(16) . . . . ?
Cr01 Si03 N007 C00I 159.30(12) . . . . ?
N008 Si03 N007 C00G 175.0(2) . . . . ?
Cr01 Si03 N007 C00G -17.7(3) . . . . ?
N007 Si03 N008 C00F 7.67(16) . . . . ?
Cr01 Si03 N008 C00F -159.30(12) . . . . ?
N007 Si03 N008 C00C -171.7(2) . . . . ?
Cr01 Si03 N008 C00C 21.4(2) . . . . ?
C00D N006 C00B C00B -177.6(2) . . . 2_656 ?
Si02 N006 C00B C00B 0.2(3) . . . 2_656 ?
C00F N008 C00C C00E -164.13(18) . . . . ?
Si03 N008 C00C C00E 15.2(3) . . . . ?
C00F N008 C00C C00M 75.1(2) . . . . ?
Si03 N008 C00C C00M -105.6(2) . . . . ?
C00F N008 C00C C00J -45.8(2) . . . . ?
Si03 N008 C00C C00J 133.50(18) . . . . ?
C00B N006 C00D C00O -173.31(18) . . . . ?
Si02 N006 C00D C00O 9.7(3) . . . . ?
C00B N006 C00D C00L 66.4(2) . . . . ?
Si02 N006 C00D C00L -110.7(2) . . . . ?
C00B N006 C00D C00H -54.5(2) . . . . ?
Si02 N006 C00D C00H 128.51(19) . . . . ?
C00C N008 C00F C00I 174.0(2) . . . . ?
Si03 N008 C00F C00I -5.5(3) . . . . ?
C00I N007 C00G C00K 163.6(2) . . . . ?
Si03 N007 C00G C00K -19.6(3) . . . . ?
C00I N007 C00G C00N -75.0(2) . . . . ?
Si03 N007 C00G C00N 101.8(2) . . . . ?
C00I N007 C00G C00P 45.2(3) . . . . ?
Si03 N007 C00G C00P -138.0(2) . . . . ?
N008 C00F C00I N007 -0.8(3) . . . . ?
C00G N007 C00I C00F -175.7(2) . . . . ?
Si03 N007 C00I C00F 6.7(3) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2538865'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-04-28 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         'C63 H72 Mo N6 O3 Si3, 0.5(C6 H6)'
_chemical_formula_sum            'C66 H75 Mo N6 O3 Si3 W0'
_chemical_formula_weight         1180.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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                   12.07950(10)
_cell_length_b                   12.30430(10)
_cell_length_c                   22.1867(2)
_cell_angle_alpha                73.9570(10)
_cell_angle_beta                 88.0480(10)
_cell_angle_gamma                77.9220(10)
_cell_volume                     3098.03(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43476
_cell_measurement_theta_min      3.7520
_cell_measurement_theta_max      75.1230

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1242
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.675
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_T_min  0.70320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       w-scans
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            64475
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.743
_diffrn_reflns_theta_max         75.467
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12526
_reflns_number_gt                11933
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0290P)²+1.8503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12526
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.72225(2) 0.68467(2) 0.74982(2) 0.01245(4) Uani 1 1 d . . . . .
Si02 Si 0.74314(3) 0.87490(3) 0.68120(2) 0.01487(8) Uani 1 1 d . . . . .
Si03 Si 0.52902(3) 0.68817(3) 0.72414(2) 0.01397(8) Uani 1 1 d . . . . .
Si04 Si 0.90882(3) 0.62953(3) 0.79776(2) 0.01381(8) Uani 1 1 d . . . . .
O005 O 0.81407(9) 0.57348(10) 0.63953(5) 0.0228(2) Uani 1 1 d . . . . .
O006 O 0.63129(10) 0.81156(12) 0.85451(6) 0.0326(3) Uani 1 1 d . . . . .
N007 N 0.97935(10) 0.66092(10) 0.85561(6) 0.0159(2) Uani 1 1 d . . . . .
N008 N 0.40796(10) 0.68069(11) 0.76856(6) 0.0182(3) Uani 1 1 d . . . . .
O009 O 0.71169(10) 0.43065(10) 0.82676(6) 0.0297(3) Uani 1 1 d . . . . .
N00A N 0.82655(11) 0.92043(10) 0.61728(6) 0.0170(2) Uani 1 1 d . . . . .
N00B N 0.45860(10) 0.66301(11) 0.66406(6) 0.0179(3) Uani 1 1 d . . . . .
N00C N 1.01932(10) 0.51223(10) 0.80011(6) 0.0164(2) Uani 1 1 d . . . . .
N00D N 0.68747(11) 1.01932(11) 0.67683(6) 0.0181(3) Uani 1 1 d . . . . .
C00E C 0.84996(13) 0.80911(13) 0.54017(7) 0.0191(3) Uani 1 1 d . . . . .
C00F C 0.39067(12) 0.68027(13) 0.83318(7) 0.0172(3) Uani 1 1 d . . . . .
C00G C 0.89909(13) 0.85441(12) 0.58142(7) 0.0168(3) Uani 1 1 d . . . . .
C00H C 0.59441(13) 1.07304(12) 0.70829(7) 0.0172(3) Uani 1 1 d . . . . .
C00I C 1.05537(12) 0.43783(13) 0.70797(7) 0.0170(3) Uani 1 1 d . . . . .
C00J C 0.39536(13) 1.14908(13) 0.71327(7) 0.0205(3) Uani 1 1 d . . . . .
H00J H 0.319866 1.158993 0.698718 0.025 Uiso 1 1 calc R U . . .
C00K C 0.57005(13) 0.53361(13) 0.60796(7) 0.0194(3) Uani 1 1 d . . . . .
C00L C 0.61686(13) 1.12014(13) 0.75605(7) 0.0196(3) Uani 1 1 d . . . . .
C00M C 1.10592(13) 0.50266(13) 0.84298(7) 0.0199(3) Uani 1 1 d . . . . .
H00M H 1.172899 0.443966 0.849850 0.024 Uiso 1 1 calc R U . . .
C00N C 1.02385(12) 0.42115(12) 0.77051(7) 0.0161(3) Uani 1 1 d . . . . .
C00O C 0.66397(13) 0.76501(14) 0.81726(7) 0.0210(3) Uani 1 1 d . . . . .
C00P C 0.93864(12) 0.74141(13) 0.89170(7) 0.0165(3) Uani 1 1 d . . . . .
C00Q C 0.41490(13) 1.19745(13) 0.76048(7) 0.0202(3) Uani 1 1 d . . . . .
C00R C 0.40070(12) 0.57426(14) 0.87893(8) 0.0210(3) Uani 1 1 d . . . . .
C00S C 1.03708(13) 0.24174(13) 0.71417(8) 0.0208(3) Uani 1 1 d . . . . .
C00T C 0.73508(14) 1.09556(13) 0.62878(7) 0.0214(3) Uani 1 1 d . . . . .
H00T H 0.714911 1.177312 0.620308 0.026 Uiso 1 1 calc R U . . .
C00U C 0.50263(12) 0.64233(13) 0.60637(7) 0.0169(3) Uani 1 1 d . . . . .
C00V C 1.00522(13) 0.22813(13) 0.77631(7) 0.0210(3) Uani 1 1 d . . . . .
H00V H 0.987274 0.156874 0.799455 0.025 Uiso 1 1 calc R U . . .
C00W C 1.06148(13) 0.34707(13) 0.68089(7) 0.0199(3) Uani 1 1 d . . . . .
H00W H 1.082987 0.357655 0.638410 0.024 Uiso 1 1 calc R U . . .
C00X C 0.51727(14) 0.70300(14) 0.49438(7) 0.0218(3) Uani 1 1 d . . . . .
H00X H 0.496366 0.759242 0.455371 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.47412(13) 0.72728(13) 0.54944(7) 0.0193(3) Uani 1 1 d . . . . .
C00Z C 1.08440(13) 0.58490(13) 0.87325(7) 0.0195(3) Uani 1 1 d . . . . .
H00Z H 1.134873 0.591121 0.903462 0.023 Uiso 1 1 calc R U . . .
C010 C 0.99889(12) 0.31584(13) 0.80554(7) 0.0181(3) Uani 1 1 d . . . . .
C011 C 0.93464(14) 0.92197(14) 0.91396(8) 0.0256(3) Uani 1 1 d . . . . .
H011 H 0.957495 0.994046 0.904512 0.031 Uiso 1 1 calc R U . . .
C012 C 1.01646(13) 0.84219(13) 0.58580(7) 0.0194(3) Uani 1 1 d . . . . .
C013 C 0.71429(13) 0.52518(14) 0.80045(7) 0.0198(3) Uani 1 1 d . . . . .
C014 C 0.78108(12) 0.61510(13) 0.67859(7) 0.0172(3) Uani 1 1 d . . . . .
C015 C 0.59223(15) 0.43697(14) 0.66812(8) 0.0269(3) Uani 1 1 d . . . . .
H01A H 0.622096 0.363535 0.658331 0.040 Uiso 1 1 calc R U . . .
H01B H 0.521388 0.432602 0.690652 0.040 Uiso 1 1 calc R U . . .
H01C H 0.647601 0.452059 0.694407 0.040 Uiso 1 1 calc R U . . .
C016 C 0.61362(13) 0.51522(14) 0.55215(8) 0.0224(3) Uani 1 1 d . . . . .
H016 H 0.661377 0.442866 0.552972 0.027 Uiso 1 1 calc R U . . .
C017 C 1.08442(14) 0.54952(13) 0.67037(8) 0.0221(3) Uani 1 1 d . . . . .
H01D H 1.123728 0.538129 0.632519 0.033 Uiso 1 1 calc R U . . .
H01E H 1.133705 0.574613 0.695672 0.033 Uiso 1 1 calc R U . . .
H01F H 1.014776 0.608693 0.658387 0.033 Uiso 1 1 calc R U . . .
C018 C 0.96773(14) 0.29567(14) 0.87368(7) 0.0241(3) Uani 1 1 d . . . . .
H01G H 0.918309 0.365758 0.879672 0.036 Uiso 1 1 calc R U . . .
H01H H 1.036676 0.276743 0.899784 0.036 Uiso 1 1 calc R U . . .
H01I H 0.927995 0.231404 0.885790 0.036 Uiso 1 1 calc R U . . .
C019 C 0.86921(13) 0.70966(14) 0.94260(7) 0.0212(3) Uani 1 1 d . . . . .
C01A C 0.97240(13) 0.84721(13) 0.87689(7) 0.0204(3) Uani 1 1 d . . . . .
C01B C 0.52592(13) 1.18201(13) 0.78129(7) 0.0201(3) Uani 1 1 d . . . . .
H01J H 0.540198 1.214595 0.813651 0.024 Uiso 1 1 calc R U . . .
C01C C 1.03856(15) 0.73233(14) 0.50876(7) 0.0240(3) Uani 1 1 d . . . . .
C01D C 0.81184(13) 1.04099(13) 0.59619(7) 0.0207(3) Uani 1 1 d . . . . .
H01K H 0.852031 1.079929 0.562357 0.025 Uiso 1 1 calc R U . . .
C01E C 0.48365(13) 1.08625(13) 0.68659(7) 0.0185(3) Uani 1 1 d . . . . .
C01F C 0.58971(13) 0.59929(14) 0.49493(7) 0.0222(3) Uani 1 1 d . . . . .
C01G C 1.08396(13) 0.78156(14) 0.54867(7) 0.0227(3) Uani 1 1 d . . . . .
H01L H 1.163770 0.773687 0.550766 0.027 Uiso 1 1 calc R U . . .
C01H C 0.35864(13) 0.78477(14) 0.84860(7) 0.0209(3) Uani 1 1 d . . . . .
C01I C 0.92160(14) 0.74691(14) 0.50505(7) 0.0230(3) Uani 1 1 d . . . . .
H01M H 0.889446 0.713606 0.477846 0.028 Uiso 1 1 calc R U . . .
C01J C 0.37795(14) 0.57543(15) 0.94070(8) 0.0267(4) Uani 1 1 d . . . . .
H01N H 0.386121 0.503975 0.972327 0.032 Uiso 1 1 calc R U . . .
C01K C 0.34741(13) 0.65139(15) 0.67892(8) 0.0250(3) Uani 1 1 d . . . . .
H01O H 0.297049 0.637918 0.651120 0.030 Uiso 1 1 calc R U . . .
C01L C 0.33508(15) 0.78129(16) 0.91088(8) 0.0275(4) Uani 1 1 d . . . . .
H01P H 0.312378 0.851912 0.921860 0.033 Uiso 1 1 calc R U . . .
C01M C 1.04613(16) 0.14401(14) 0.68408(8) 0.0285(4) Uani 1 1 d . . . . .
H01Q H 0.972535 0.121983 0.685088 0.043 Uiso 1 1 calc R U . . .
H01R H 1.102828 0.077401 0.707192 0.043 Uiso 1 1 calc R U . . .
H01S H 1.068899 0.169310 0.640456 0.043 Uiso 1 1 calc R U . . .
C01N C 0.34379(15) 0.67745(17) 0.95749(8) 0.0288(4) Uani 1 1 d . . . . .
C01O C 0.47319(15) 1.10296(16) 1.01649(9) 0.0298(4) Uani 1 1 d . . . . .
H01T H 0.454941 1.173693 1.027653 0.036 Uiso 1 1 calc R U . . .
C01P C 0.73604(14) 1.10566(17) 0.77977(9) 0.0306(4) Uani 1 1 d . . . . .
H01U H 0.780910 1.142569 0.745569 0.046 Uiso 1 1 calc R U . . .
H01V H 0.770212 1.023138 0.795101 0.046 Uiso 1 1 calc R U . . .
H01W H 0.734444 1.141870 0.814062 0.046 Uiso 1 1 calc R U . . .
C01Q C 0.83294(14) 0.78746(16) 0.97787(8) 0.0269(4) Uani 1 1 d . . . . .
H01X H 0.785148 0.767259 1.012267 0.032 Uiso 1 1 calc R U . . .
C01R C 0.31929(13) 0.66122(16) 0.73634(8) 0.0253(3) Uani 1 1 d . . . . .
H01Y H 0.246892 0.655604 0.753494 0.030 Uiso 1 1 calc R U . . .
C01S C 0.40306(14) 0.84506(14) 0.54624(8) 0.0254(3) Uani 1 1 d . . . . .
H01Z H 0.452630 0.899096 0.545454 0.038 Uiso 1 1 calc R U . . .
H010 H 0.355282 0.840165 0.583090 0.038 Uiso 1 1 calc R U . . .
H012 H 0.355042 0.872541 0.508090 0.038 Uiso 1 1 calc R U . . .
C01T C 0.86447(15) 0.89376(16) 0.96434(8) 0.0281(4) Uani 1 1 d . . . . .
C01U C 0.43122(15) 0.46126(15) 0.86210(10) 0.0316(4) Uani 1 1 d . . . . .
H013 H 0.378632 0.461746 0.829308 0.047 Uiso 1 1 calc R U . . .
H014 H 0.426203 0.397461 0.899334 0.047 Uiso 1 1 calc R U . . .
H015 H 0.508674 0.451098 0.846713 0.047 Uiso 1 1 calc R U . . .
C01V C 0.72360(14) 0.82759(15) 0.53228(8) 0.0258(3) Uani 1 1 d . . . . .
H017 H 0.689820 0.910031 0.524562 0.039 Uiso 1 1 calc R U . . .
H018 H 0.692657 0.783685 0.570501 0.039 Uiso 1 1 calc R U . . .
H019 H 0.705998 0.801079 0.496622 0.039 Uiso 1 1 calc R U . . .
C01W C 0.83446(15) 0.59456(16) 0.95888(8) 0.0289(4) Uani 1 1 d . . . . .
H020 H 0.783057 0.593261 0.925971 0.043 Uiso 1 1 calc R U . . .
H021 H 0.795862 0.582791 0.999027 0.043 Uiso 1 1 calc R U . . .
H022 H 0.901842 0.532744 0.962237 0.043 Uiso 1 1 calc R U . . .
C01X C 1.04742(15) 0.87970(15) 0.82208(9) 0.0289(4) Uani 1 1 d . . . . .
H023 H 1.004861 0.893954 0.782870 0.043 Uiso 1 1 calc R U . . .
H024 H 1.113283 0.816453 0.824831 0.043 Uiso 1 1 calc R U . . .
H025 H 1.072928 0.949853 0.822883 0.043 Uiso 1 1 calc R U . . .
C01Y C 0.45776(15) 1.03166(14) 0.63726(8) 0.0248(3) Uani 1 1 d . . . . .
H026 H 0.381379 1.068151 0.619597 0.037 Uiso 1 1 calc R U . . .
H027 H 0.462077 0.948832 0.656193 0.037 Uiso 1 1 calc R U . . .
H028 H 0.512958 1.042438 0.603857 0.037 Uiso 1 1 calc R U . . .
C01Z C 1.06913(15) 0.89318(17) 0.62923(9) 0.0313(4) Uani 1 1 d . . . . .
H029 H 1.149450 0.856039 0.636417 0.047 Uiso 1 1 calc R U . . .
H02A H 1.030329 0.880260 0.669309 0.047 Uiso 1 1 calc R U . . .
H02B H 1.061857 0.976398 0.610204 0.047 Uiso 1 1 calc R U . . .
C020 C 0.51692(17) 1.00091(16) 0.93775(9) 0.0326(4) Uani 1 1 d . . . . .
H02C H 0.528552 1.001952 0.895045 0.039 Uiso 1 1 calc R U . . .
C021 C 0.64267(15) 0.57819(17) 0.43533(8) 0.0308(4) Uani 1 1 d . . . . .
H02D H 0.598371 0.631818 0.398954 0.046 Uiso 1 1 calc R U . . .
H02E H 0.643556 0.498471 0.435114 0.046 Uiso 1 1 calc R U . . .
H02F H 0.720408 0.590600 0.433302 0.046 Uiso 1 1 calc R U . . .
C022 C 0.31777(14) 1.26530(16) 0.78816(9) 0.0308(4) Uani 1 1 d . . . . .
H02G H 0.309387 1.347911 0.766995 0.046 Uiso 1 1 calc R U . . .
H02H H 0.333028 1.251542 0.833038 0.046 Uiso 1 1 calc R U . . .
H02I H 0.247788 1.240517 0.782424 0.046 Uiso 1 1 calc R U . . .
C023 C 0.48984(17) 1.10395(16) 0.95452(9) 0.0331(4) Uani 1 1 d . . . . .
H02J H 0.482737 1.175549 0.923096 0.040 Uiso 1 1 calc R U . . .
C024 C 1.11443(17) 0.66318(17) 0.47100(9) 0.0368(4) Uani 1 1 d . . . . .
H02K H 1.083074 0.683892 0.428202 0.055 Uiso 1 1 calc R U . . .
H02L H 1.119147 0.580498 0.490611 0.055 Uiso 1 1 calc R U . . .
H02M H 1.190287 0.680293 0.469688 0.055 Uiso 1 1 calc R U . . .
C025 C 0.34907(15) 0.89866(14) 0.79950(9) 0.0294(4) Uani 1 1 d . . . . .
H02N H 0.424568 0.908120 0.784327 0.044 Uiso 1 1 calc R U . . .
H02O H 0.315467 0.961661 0.817756 0.044 Uiso 1 1 calc R U . . .
H02P H 0.300949 0.900422 0.764421 0.044 Uiso 1 1 calc R U . . .
C026 C 0.82244(18) 0.97686(19) 1.00334(10) 0.0423(5) Uani 1 1 d . . . . .
H02Q H 0.866254 1.037912 0.994039 0.063 Uiso 1 1 calc R U . . .
H02R H 0.831661 0.934963 1.047983 0.063 Uiso 1 1 calc R U . . .
H02S H 0.742194 1.011464 0.993237 0.063 Uiso 1 1 calc R U . . .
C027 C 0.3135(2) 0.6755(2) 1.02426(9) 0.0495(6) Uani 1 1 d . . . . .
H02T H 0.344672 0.734115 1.036310 0.074 Uiso 1 1 calc R U . . .
H02U H 0.345161 0.598979 1.052204 0.074 Uiso 1 1 calc R U . . .
H02V H 0.230899 0.692208 1.027637 0.074 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
Mo1 C013 1.9938(16) . ?
Mo1 C014 2.0376(15) . ?
Mo1 C00O 2.0410(16) . ?
Mo1 Si04 2.4073(4) . ?
Mo1 Si03 2.4103(4) . ?
Mo1 Si02 2.4722(4) . ?
Si02 N00D 1.7403(13) . ?
Si02 N00A 1.7435(13) . ?
Si03 N00B 1.7356(13) . ?
Si03 N008 1.7396(13) . ?
Si04 N007 1.7345(13) . ?
Si04 N00C 1.7390(12) . ?
O005 C014 1.1438(19) . ?
O006 C00O 1.145(2) . ?
N007 C00Z 1.4047(19) . ?
N007 C00P 1.4394(18) . ?
N008 C01R 1.4035(19) . ?
N008 C00F 1.4404(19) . ?
O009 C013 1.1547(19) . ?
N00A C01D 1.4009(19) . ?
N00A C00G 1.4397(18) . ?
N00B C01K 1.3990(19) . ?
N00B C00U 1.4364(18) . ?
N00C C00M 1.4025(18) . ?
N00C C00N 1.4384(18) . ?
N00D C00T 1.4067(19) . ?
N00D C00H 1.4415(18) . ?
C00E C01I 1.396(2) . ?
C00E C00G 1.399(2) . ?
C00E C01V 1.504(2) . ?
C00F C01H 1.395(2) . ?
C00F C00R 1.399(2) . ?
C00G C012 1.398(2) . ?
C00H C00L 1.399(2) . ?
C00H C01E 1.399(2) . ?
C00I C00W 1.395(2) . ?
C00I C00N 1.397(2) . ?
C00I C017 1.502(2) . ?
C00J C00Q 1.388(2) . ?
C00J C01E 1.397(2) . ?
C00J H00J 0.9500 . ?
C00K C016 1.386(2) . ?
C00K C00U 1.405(2) . ?
C00K C015 1.510(2) . ?
C00L C01B 1.394(2) . ?
C00L C01P 1.508(2) . ?
C00M C00Z 1.340(2) . ?
C00M H00M 0.9500 . ?
C00N C010 1.402(2) . ?
C00P C01A 1.395(2) . ?
C00P C019 1.400(2) . ?
C00Q C01B 1.391(2) . ?
C00Q C022 1.508(2) . ?
C00R C01J 1.392(2) . ?
C00R C01U 1.507(2) . ?
C00S C00W 1.388(2) . ?
C00S C00V 1.393(2) . ?
C00S C01M 1.513(2) . ?
C00T C01D 1.340(2) . ?
C00T H00T 0.9500 . ?
C00U C00Y 1.398(2) . ?
C00V C010 1.393(2) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C01F 1.385(2) . ?
C00X C00Y 1.395(2) . ?
C00X H00X 0.9500 . ?
C00Y C01S 1.506(2) . ?
C00Z H00Z 0.9500 . ?
C010 C018 1.510(2) . ?
C011 C01T 1.390(3) . ?
C011 C01A 1.395(2) . ?
C011 H011 0.9500 . ?
C012 C01G 1.393(2) . ?
C012 C01Z 1.506(2) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 C01F 1.393(2) . ?
C016 H016 0.9500 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 C01Q 1.391(2) . ?
C019 C01W 1.506(2) . ?
C01A C01X 1.506(2) . ?
C01B H01J 0.9500 . ?
C01C C01G 1.386(2) . ?
C01C C01I 1.389(2) . ?
C01C C024 1.510(2) . ?
C01D H01K 0.9500 . ?
C01E C01Y 1.505(2) . ?
C01F C021 1.513(2) . ?
C01G H01L 0.9500 . ?
C01H C01L 1.392(2) . ?
C01H C025 1.504(2) . ?
C01I H01M 0.9500 . ?
C01J C01N 1.384(3) . ?
C01J H01N 0.9500 . ?
C01K C01R 1.338(2) . ?
C01K H01O 0.9500 . ?
C01L C01N 1.391(3) . ?
C01L H01P 0.9500 . ?
C01M H01Q 0.9800 . ?
C01M H01R 0.9800 . ?
C01M H01S 0.9800 . ?
C01N C027 1.509(2) . ?
C01O C023 1.380(3) . ?
C01O C020 1.380(3) 2_677 ?
C01O H01T 0.9500 . ?
C01P H01U 0.9800 . ?
C01P H01V 0.9800 . ?
C01P H01W 0.9800 . ?
C01Q C01T 1.389(3) . ?
C01Q H01X 0.9500 . ?
C01R H01Y 0.9500 . ?
C01S H01Z 0.9800 . ?
C01S H010 0.9800 . ?
C01S H012 0.9800 . ?
C01T C026 1.514(2) . ?
C01U H013 0.9800 . ?
C01U H014 0.9800 . ?
C01U H015 0.9800 . ?
C01V H017 0.9800 . ?
C01V H018 0.9800 . ?
C01V H019 0.9800 . ?
C01W H020 0.9800 . ?
C01W H021 0.9800 . ?
C01W H022 0.9800 . ?
C01X H023 0.9800 . ?
C01X H024 0.9800 . ?
C01X H025 0.9800 . ?
C01Y H026 0.9800 . ?
C01Y H027 0.9800 . ?
C01Y H028 0.9800 . ?
C01Z H029 0.9800 . ?
C01Z H02A 0.9800 . ?
C01Z H02B 0.9800 . ?
C020 C023 1.390(3) . ?
C020 H02C 0.9500 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9500 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C026 H02S 0.9800 . ?
C027 H02T 0.9800 . ?
C027 H02U 0.9800 . ?
C027 H02V 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
C013 Mo1 C014 87.39(6) . . ?
C013 Mo1 C00O 96.47(6) . . ?
C014 Mo1 C00O 176.14(6) . . ?
C013 Mo1 Si04 81.70(4) . . ?
C014 Mo1 Si04 90.63(4) . . ?
C00O Mo1 Si04 90.01(4) . . ?
C013 Mo1 Si03 81.71(4) . . ?
C014 Mo1 Si03 91.67(4) . . ?
C00O Mo1 Si03 88.82(4) . . ?
Si04 Mo1 Si03 163.132(14) . . ?
C013 Mo1 Si02 175.17(5) . . ?
C014 Mo1 Si02 88.04(4) . . ?
C00O Mo1 Si02 88.10(5) . . ?
Si04 Mo1 Si02 96.804(13) . . ?
Si03 Mo1 Si02 99.974(13) . . ?
N00D Si02 N00A 88.70(6) . . ?
N00D Si02 Mo1 136.59(5) . . ?
N00A Si02 Mo1 134.67(4) . . ?
N00B Si03 N008 88.91(6) . . ?
N00B Si03 Mo1 136.42(5) . . ?
N008 Si03 Mo1 132.93(5) . . ?
N007 Si04 N00C 89.03(6) . . ?
N007 Si04 Mo1 137.66(4) . . ?
N00C Si04 Mo1 131.82(4) . . ?
C00Z N007 C00P 118.01(12) . . ?
C00Z N007 Si04 112.57(10) . . ?
C00P N007 Si04 128.87(10) . . ?
C01R N008 C00F 117.37(12) . . ?
C01R N008 Si03 112.40(10) . . ?
C00F N008 Si03 129.92(10) . . ?
C01D N00A C00G 117.03(12) . . ?
C01D N00A Si02 112.79(10) . . ?
C00G N00A Si02 129.99(10) . . ?
C01K N00B C00U 118.30(12) . . ?
C01K N00B Si03 112.66(10) . . ?
C00U N00B Si03 128.73(10) . . ?
C00M N00C C00N 118.97(12) . . ?
C00M N00C Si04 112.44(10) . . ?
C00N N00C Si04 128.07(10) . . ?
C00T N00D C00H 115.44(12) . . ?
C00T N00D Si02 112.56(10) . . ?
C00H N00D Si02 131.57(10) . . ?
C01I C00E C00G 118.19(14) . . ?
C01I C00E C01V 119.98(15) . . ?
C00G C00E C01V 121.82(14) . . ?
C01H C00F C00R 121.27(14) . . ?
C01H C00F N008 119.74(13) . . ?
C00R C00F N008 118.91(14) . . ?
C012 C00G C00E 121.31(14) . . ?
C012 C00G N00A 119.61(14) . . ?
C00E C00G N00A 118.99(13) . . ?
C00L C00H C01E 121.20(14) . . ?
C00L C00H N00D 119.41(14) . . ?
C01E C00H N00D 119.14(13) . . ?
C00W C00I C00N 118.48(14) . . ?
C00W C00I C017 120.02(14) . . ?
C00N C00I C017 121.49(13) . . ?
C00Q C00J C01E 121.80(14) . . ?
C00Q C00J H00J 119.1 . . ?
C01E C00J H00J 119.1 . . ?
C016 C00K C00U 118.30(14) . . ?
C016 C00K C015 120.10(14) . . ?
C00U C00K C015 121.57(14) . . ?
C01B C00L C00H 118.31(14) . . ?
C01B C00L C01P 120.32(14) . . ?
C00H C00L C01P 121.38(14) . . ?
C00Z C00M N00C 113.03(13) . . ?
C00Z C00M H00M 123.5 . . ?
N00C C00M H00M 123.5 . . ?
C00I C00N C010 121.06(13) . . ?
C00I C00N N00C 119.74(13) . . ?
C010 C00N N00C 119.19(13) . . ?
O006 C00O Mo1 179.04(15) . . ?
C01A C00P C019 121.37(14) . . ?
C01A C00P N007 119.58(13) . . ?
C019 C00P N007 119.00(13) . . ?
C00J C00Q C01B 118.36(14) . . ?
C00J C00Q C022 120.54(15) . . ?
C01B C00Q C022 121.11(15) . . ?
C01J C00R C00F 118.22(15) . . ?
C01J C00R C01U 120.33(15) . . ?
C00F C00R C01U 121.41(15) . . ?
C00W C00S C00V 118.12(14) . . ?
C00W C00S C01M 120.99(15) . . ?
C00V C00S C01M 120.89(14) . . ?
C01D C00T N00D 113.05(13) . . ?
C01D C00T H00T 123.5 . . ?
N00D C00T H00T 123.5 . . ?
C00Y C00U C00K 120.85(14) . . ?
C00Y C00U N00B 120.30(13) . . ?
C00K C00U N00B 118.79(13) . . ?
C010 C00V C00S 121.99(14) . . ?
C010 C00V H00V 119.0 . . ?
C00S C00V H00V 119.0 . . ?
C00S C00W C00I 121.98(14) . . ?
C00S C00W H00W 119.0 . . ?
C00I C00W H00W 119.0 . . ?
C01F C00X C00Y 121.93(15) . . ?
C01F C00X H00X 119.0 . . ?
C00Y C00X H00X 119.0 . . ?
C00X C00Y C00U 118.47(14) . . ?
C00X C00Y C01S 119.37(14) . . ?
C00U C00Y C01S 122.10(14) . . ?
C00M C00Z N007 112.89(13) . . ?
C00M C00Z H00Z 123.6 . . ?
N007 C00Z H00Z 123.6 . . ?
C00V C010 C00N 118.36(14) . . ?
C00V C010 C018 120.08(14) . . ?
C00N C010 C018 121.55(14) . . ?
C01T C011 C01A 121.75(16) . . ?
C01T C011 H011 119.1 . . ?
C01A C011 H011 119.1 . . ?
C01G C012 C00G 118.14(15) . . ?
C01G C012 C01Z 120.60(14) . . ?
C00G C012 C01Z 121.26(14) . . ?
O009 C013 Mo1 176.04(14) . . ?
O005 C014 Mo1 178.36(13) . . ?
C00K C015 H01A 109.5 . . ?
C00K C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C00K C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00K C016 C01F 122.18(15) . . ?
C00K C016 H016 118.9 . . ?
C01F C016 H016 118.9 . . ?
C00I C017 H01D 109.5 . . ?
C00I C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C00I C017 H01F 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C010 C018 H01G 109.5 . . ?
C010 C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
C010 C018 H01I 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C01Q C019 C00P 118.19(15) . . ?
C01Q C019 C01W 120.73(15) . . ?
C00P C019 C01W 121.09(14) . . ?
C00P C01A C011 118.35(15) . . ?
C00P C01A C01X 120.62(14) . . ?
C011 C01A C01X 121.03(15) . . ?
C00Q C01B C00L 121.95(14) . . ?
C00Q C01B H01J 119.0 . . ?
C00L C01B H01J 119.0 . . ?
C01G C01C C01I 118.27(14) . . ?
C01G C01C C024 120.83(16) . . ?
C01I C01C C024 120.90(16) . . ?
C00T C01D N00A 112.88(14) . . ?
C00T C01D H01K 123.6 . . ?
N00A C01D H01K 123.6 . . ?
C00J C01E C00H 118.39(14) . . ?
C00J C01E C01Y 119.81(14) . . ?
C00H C01E C01Y 121.78(14) . . ?
C00X C01F C016 118.09(14) . . ?
C00X C01F C021 121.12(15) . . ?
C016 C01F C021 120.78(15) . . ?
C01C C01G C012 122.18(15) . . ?
C01C C01G H01L 118.9 . . ?
C012 C01G H01L 118.9 . . ?
C01L C01H C00F 118.29(15) . . ?
C01L C01H C025 120.48(15) . . ?
C00F C01H C025 121.23(14) . . ?
C01C C01I C00E 121.87(15) . . ?
C01C C01I H01M 119.1 . . ?
C00E C01I H01M 119.1 . . ?
C01N C01J C00R 122.06(15) . . ?
C01N C01J H01N 119.0 . . ?
C00R C01J H01N 119.0 . . ?
C01R C01K N00B 113.08(14) . . ?
C01R C01K H01O 123.5 . . ?
N00B C01K H01O 123.5 . . ?
C01N C01L C01H 121.93(16) . . ?
C01N C01L H01P 119.0 . . ?
C01H C01L H01P 119.0 . . ?
C00S C01M H01Q 109.5 . . ?
C00S C01M H01R 109.5 . . ?
H01Q C01M H01R 109.5 . . ?
C00S C01M H01S 109.5 . . ?
H01Q C01M H01S 109.5 . . ?
H01R C01M H01S 109.5 . . ?
C01J C01N C01L 118.22(15) . . ?
C01J C01N C027 120.65(18) . . ?
C01L C01N C027 121.10(18) . . ?
C023 C01O C020 119.94(17) . 2_677 ?
C023 C01O H01T 120.0 . . ?
C020 C01O H01T 120.0 2_677 . ?
C00L C01P H01U 109.5 . . ?
C00L C01P H01V 109.5 . . ?
H01U C01P H01V 109.5 . . ?
C00L C01P H01W 109.5 . . ?
H01U C01P H01W 109.5 . . ?
H01V C01P H01W 109.5 . . ?
C01T C01Q C019 122.02(16) . . ?
C01T C01Q H01X 119.0 . . ?
C019 C01Q H01X 119.0 . . ?
C01K C01R N008 112.94(14) . . ?
C01K C01R H01Y 123.5 . . ?
N008 C01R H01Y 123.5 . . ?
C00Y C01S H01Z 109.5 . . ?
C00Y C01S H010 109.5 . . ?
H01Z C01S H010 109.5 . . ?
C00Y C01S H012 109.5 . . ?
H01Z C01S H012 109.5 . . ?
H010 C01S H012 109.5 . . ?
C01Q C01T C011 118.32(15) . . ?
C01Q C01T C026 120.60(18) . . ?
C011 C01T C026 121.08(18) . . ?
C00R C01U H013 109.5 . . ?
C00R C01U H014 109.5 . . ?
H013 C01U H014 109.5 . . ?
C00R C01U H015 109.5 . . ?
H013 C01U H015 109.5 . . ?
H014 C01U H015 109.5 . . ?
C00E C01V H017 109.5 . . ?
C00E C01V H018 109.5 . . ?
H017 C01V H018 109.5 . . ?
C00E C01V H019 109.5 . . ?
H017 C01V H019 109.5 . . ?
H018 C01V H019 109.5 . . ?
C019 C01W H020 109.5 . . ?
C019 C01W H021 109.5 . . ?
H020 C01W H021 109.5 . . ?
C019 C01W H022 109.5 . . ?
H020 C01W H022 109.5 . . ?
H021 C01W H022 109.5 . . ?
C01A C01X H023 109.5 . . ?
C01A C01X H024 109.5 . . ?
H023 C01X H024 109.5 . . ?
C01A C01X H025 109.5 . . ?
H023 C01X H025 109.5 . . ?
H024 C01X H025 109.5 . . ?
C01E C01Y H026 109.5 . . ?
C01E C01Y H027 109.5 . . ?
H026 C01Y H027 109.5 . . ?
C01E C01Y H028 109.5 . . ?
H026 C01Y H028 109.5 . . ?
H027 C01Y H028 109.5 . . ?
C012 C01Z H029 109.5 . . ?
C012 C01Z H02A 109.5 . . ?
H029 C01Z H02A 109.5 . . ?
C012 C01Z H02B 109.5 . . ?
H029 C01Z H02B 109.5 . . ?
H02A C01Z H02B 109.5 . . ?
C01O C020 C023 119.61(17) 2_677 . ?
C01O C020 H02C 120.2 2_677 . ?
C023 C020 H02C 120.2 . . ?
C01F C021 H02D 109.5 . . ?
C01F C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C01F C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C00Q C022 H02G 109.5 . . ?
C00Q C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C00Q C022 H02I 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01O C023 C020 120.45(17) . . ?
C01O C023 H02J 119.8 . . ?
C020 C023 H02J 119.8 . . ?
C01C C024 H02K 109.5 . . ?
C01C C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C01C C024 H02M 109.5 . . ?
H02K C024 H02M 109.5 . . ?
H02L C024 H02M 109.5 . . ?
C01H C025 H02N 109.5 . . ?
C01H C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
C01H C025 H02P 109.5 . . ?
H02N C025 H02P 109.5 . . ?
H02O C025 H02P 109.5 . . ?
C01T C026 H02Q 109.5 . . ?
C01T C026 H02R 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
C01T C026 H02S 109.5 . . ?
H02Q C026 H02S 109.5 . . ?
H02R C026 H02S 109.5 . . ?
C01N C027 H02T 109.5 . . ?
C01N C027 H02U 109.5 . . ?
H02T C027 H02U 109.5 . . ?
C01N C027 H02V 109.5 . . ?
H02T C027 H02V 109.5 . . ?
H02U C027 H02V 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N00C Si04 N007 C00Z 1.82(11) . . . . ?
Mo1 Si04 N007 C00Z 168.13(8) . . . . ?
N00C Si04 N007 C00P -169.34(13) . . . . ?
Mo1 Si04 N007 C00P -3.04(17) . . . . ?
N00B Si03 N008 C01R -0.80(12) . . . . ?
Mo1 Si03 N008 C01R -167.21(9) . . . . ?
N00B Si03 N008 C00F 172.53(14) . . . . ?
Mo1 Si03 N008 C00F 6.12(17) . . . . ?
N00D Si02 N00A C01D 1.48(11) . . . . ?
Mo1 Si02 N00A C01D -176.34(8) . . . . ?
N00D Si02 N00A C00G -173.26(14) . . . . ?
Mo1 Si02 N00A C00G 8.92(17) . . . . ?
N008 Si03 N00B C01K 0.73(12) . . . . ?
Mo1 Si03 N00B C01K 166.28(9) . . . . ?
N008 Si03 N00B C00U -172.70(14) . . . . ?
Mo1 Si03 N00B C00U -7.15(17) . . . . ?
N007 Si04 N00C C00M -1.42(11) . . . . ?
Mo1 Si04 N00C C00M -169.06(8) . . . . ?
N007 Si04 N00C C00N 170.16(13) . . . . ?
Mo1 Si04 N00C C00N 2.52(16) . . . . ?
N00A Si02 N00D C00T -1.29(11) . . . . ?
Mo1 Si02 N00D C00T 176.45(8) . . . . ?
N00A Si02 N00D C00H 170.67(14) . . . . ?
Mo1 Si02 N00D C00H -11.59(18) . . . . ?
C01R N008 C00F C01H -99.15(17) . . . . ?
Si03 N008 C00F C01H 87.79(17) . . . . ?
C01R N008 C00F C00R 77.51(18) . . . . ?
Si03 N008 C00F C00R -95.54(16) . . . . ?
C01I C00E C00G C012 2.6(2) . . . . ?
C01V C00E C00G C012 -176.39(14) . . . . ?
C01I C00E C00G N00A 178.99(13) . . . . ?
C01V C00E C00G N00A 0.0(2) . . . . ?
C01D N00A C00G C012 74.67(18) . . . . ?
Si02 N00A C00G C012 -110.77(15) . . . . ?
C01D N00A C00G C00E -101.82(16) . . . . ?
Si02 N00A C00G C00E 72.73(18) . . . . ?
C00T N00D C00H C00L -81.73(17) . . . . ?
Si02 N00D C00H C00L 106.50(16) . . . . ?
C00T N00D C00H C01E 92.54(17) . . . . ?
Si02 N00D C00H C01E -79.24(18) . . . . ?
C01E C00H C00L C01B -0.7(2) . . . . ?
N00D C00H C00L C01B 173.48(13) . . . . ?
C01E C00H C00L C01P 179.72(15) . . . . ?
N00D C00H C00L C01P -6.1(2) . . . . ?
C00N N00C C00M C00Z -171.76(14) . . . . ?
Si04 N00C C00M C00Z 0.67(17) . . . . ?
C00W C00I C00N C010 0.0(2) . . . . ?
C017 C00I C00N C010 -178.82(14) . . . . ?
C00W C00I C00N N00C 178.58(13) . . . . ?
C017 C00I C00N N00C -0.3(2) . . . . ?
C00M N00C C00N C00I -104.68(16) . . . . ?
Si04 N00C C00N C00I 84.22(17) . . . . ?
C00M N00C C00N C010 73.88(18) . . . . ?
Si04 N00C C00N C010 -97.22(16) . . . . ?
C00Z N007 C00P C01A 85.87(17) . . . . ?
Si04 N007 C00P C01A -103.38(15) . . . . ?
C00Z N007 C00P C019 -91.70(17) . . . . ?
Si04 N007 C00P C019 79.05(17) . . . . ?
C01E C00J C00Q C01B -0.1(2) . . . . ?
C01E C00J C00Q C022 179.73(15) . . . . ?
C01H C00F C00R C01J -0.1(2) . . . . ?
N008 C00F C00R C01J -176.70(13) . . . . ?
C01H C00F C00R C01U 177.78(15) . . . . ?
N008 C00F C00R C01U 1.2(2) . . . . ?
C00H N00D C00T C01D -172.54(14) . . . . ?
Si02 N00D C00T C01D 0.81(18) . . . . ?
C016 C00K C00U C00Y 4.1(2) . . . . ?
C015 C00K C00U C00Y -173.92(14) . . . . ?
C016 C00K C00U N00B -178.97(13) . . . . ?
C015 C00K C00U N00B 3.0(2) . . . . ?
C01K N00B C00U C00Y 79.14(19) . . . . ?
Si03 N00B C00U C00Y -107.75(15) . . . . ?
C01K N00B C00U C00K -97.83(17) . . . . ?
Si03 N00B C00U C00K 75.28(18) . . . . ?
C00W C00S C00V C010 -0.9(2) . . . . ?
C01M C00S C00V C010 178.44(15) . . . . ?
C00V C00S C00W C00I 0.3(2) . . . . ?
C01M C00S C00W C00I -179.02(15) . . . . ?
C00N C00I C00W C00S 0.1(2) . . . . ?
C017 C00I C00W C00S 179.00(14) . . . . ?
C01F C00X C00Y C00U -2.0(2) . . . . ?
C01F C00X C00Y C01S 175.29(15) . . . . ?
C00K C00U C00Y C00X -2.1(2) . . . . ?
N00B C00U C00Y C00X -179.00(13) . . . . ?
C00K C00U C00Y C01S -179.33(14) . . . . ?
N00B C00U C00Y C01S 3.8(2) . . . . ?
N00C C00M C00Z N007 0.7(2) . . . . ?
C00P N007 C00Z C00M 170.38(14) . . . . ?
Si04 N007 C00Z C00M -1.84(17) . . . . ?
C00S C00V C010 C00N 1.0(2) . . . . ?
C00S C00V C010 C018 -177.95(14) . . . . ?
C00I C00N C010 C00V -0.6(2) . . . . ?
N00C C00N C010 C00V -179.14(13) . . . . ?
C00I C00N C010 C018 178.35(14) . . . . ?
N00C C00N C010 C018 -0.2(2) . . . . ?
C00E C00G C012 C01G -1.2(2) . . . . ?
N00A C00G C012 C01G -177.57(13) . . . . ?
C00E C00G C012 C01Z 178.69(15) . . . . ?
N00A C00G C012 C01Z 2.3(2) . . . . ?
C00U C00K C016 C01F -2.1(2) . . . . ?
C015 C00K C016 C01F 175.95(15) . . . . ?
C01A C00P C019 C01Q 0.9(2) . . . . ?
N007 C00P C019 C01Q 178.45(13) . . . . ?
C01A C00P C019 C01W -179.11(14) . . . . ?
N007 C00P C019 C01W -1.6(2) . . . . ?
C019 C00P C01A C011 -0.4(2) . . . . ?
N007 C00P C01A C011 -177.92(13) . . . . ?
C019 C00P C01A C01X 179.80(14) . . . . ?
N007 C00P C01A C01X 2.3(2) . . . . ?
C01T C011 C01A C00P -0.4(2) . . . . ?
C01T C011 C01A C01X 179.36(15) . . . . ?
C00J C00Q C01B C00L 0.2(2) . . . . ?
C022 C00Q C01B C00L -179.64(15) . . . . ?
C00H C00L C01B C00Q 0.2(2) . . . . ?
C01P C00L C01B C00Q 179.81(15) . . . . ?
N00D C00T C01D N00A 0.3(2) . . . . ?
C00G N00A C01D C00T 174.14(14) . . . . ?
Si02 N00A C01D C00T -1.33(18) . . . . ?
C00Q C00J C01E C00H -0.4(2) . . . . ?
C00Q C00J C01E C01Y 177.68(14) . . . . ?
C00L C00H C01E C00J 0.8(2) . . . . ?
N00D C00H C01E C00J -173.40(13) . . . . ?
C00L C00H C01E C01Y -177.27(14) . . . . ?
N00D C00H C01E C01Y 8.6(2) . . . . ?
C00Y C00X C01F C016 4.0(2) . . . . ?
C00Y C00X C01F C021 -175.27(15) . . . . ?
C00K C016 C01F C00X -1.9(2) . . . . ?
C00K C016 C01F C021 177.38(15) . . . . ?
C01I C01C C01G C012 1.5(2) . . . . ?
C024 C01C C01G C012 -177.61(15) . . . . ?
C00G C012 C01G C01C -0.9(2) . . . . ?
C01Z C012 C01G C01C 179.21(15) . . . . ?
C00R C00F C01H C01L -0.9(2) . . . . ?
N008 C00F C01H C01L 175.66(14) . . . . ?
C00R C00F C01H C025 179.35(15) . . . . ?
N008 C00F C01H C025 -4.1(2) . . . . ?
C01G C01C C01I C00E 0.0(2) . . . . ?
C024 C01C C01I C00E 179.10(15) . . . . ?
C00G C00E C01I C01C -2.0(2) . . . . ?
C01V C00E C01I C01C 177.01(15) . . . . ?
C00F C00R C01J C01N 1.4(2) . . . . ?
C01U C00R C01J C01N -176.49(15) . . . . ?
C00U N00B C01K C01R 173.69(15) . . . . ?
Si03 N00B C01K C01R -0.49(19) . . . . ?
C00F C01H C01L C01N 0.7(2) . . . . ?
C025 C01H C01L C01N -179.59(16) . . . . ?
C00R C01J C01N C01L -1.6(3) . . . . ?
C00R C01J C01N C027 176.53(17) . . . . ?
C01H C01L C01N C01J 0.6(3) . . . . ?
C01H C01L C01N C027 -177.58(17) . . . . ?
C00P C019 C01Q C01T -0.6(2) . . . . ?
C01W C019 C01Q C01T 179.39(16) . . . . ?
N00B C01K C01R N008 -0.1(2) . . . . ?
C00F N008 C01R C01K -173.55(15) . . . . ?
Si03 N008 C01R C01K 0.70(19) . . . . ?
C019 C01Q C01T C011 -0.1(3) . . . . ?
C019 C01Q C01T C026 179.38(16) . . . . ?
C01A C011 C01T C01Q 0.7(2) . . . . ?
C01A C011 C01T C026 -178.82(16) . . . . ?
C020 C01O C023 C020 -0.2(3) 2_677 . . . ?
C01O C020 C023 C01O 0.2(3) 2_677 . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2538868'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H57 Cr N5 O3 Si2'
_chemical_formula_sum            'C48 H57 Cr N5 O3 Si2'
_chemical_formula_weight         860.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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                   16.5398(2)
_cell_length_b                   15.1355(2)
_cell_length_c                   18.5302(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.4820(10)
_cell_angle_gamma                90
_cell_volume                     4637.26(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12875
_cell_measurement_theta_min      3.5160
_cell_measurement_theta_max      72.5100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.878
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       w-scans
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24084
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.960
_diffrn_reflns_theta_max         73.758
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4627
_reflns_number_gt                3794
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0516P)²+7.2236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4627
_refine_ls_number_parameters     300
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.026
_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
C2_1 C 0.5287(4) -0.0220(4) 0.6744(4) 0.0669(18) Uani 0.5 1 d . . P A -1
H2A_1 H 0.524907 -0.086554 0.676499 0.100 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.584835 -0.004806 0.666019 0.100 Uiso 0.5 1 calc R U P A -1
H2C_1 H 0.493812 0.000121 0.634834 0.100 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.4096(4) -0.0032(5) 0.7539(4) 0.077(2) Uani 0.5 1 d . . P A -1
H3A_1 H 0.403510 -0.066136 0.764805 0.116 Uiso 0.5 1 calc R U P A -1
H3B_1 H 0.382637 0.010027 0.707388 0.116 Uiso 0.5 1 calc R U P A -1
H3C_1 H 0.384962 0.032019 0.791891 0.116 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.5490(5) -0.0085(4) 0.8078(4) 0.079(2) Uani 0.5 1 d . . P A -1
H4A_1 H 0.545220 -0.072829 0.812378 0.118 Uiso 0.5 1 calc R U P A -1
H4B_1 H 0.531158 0.019408 0.852367 0.118 Uiso 0.5 1 calc R U P A -1
H4C_1 H 0.605260 0.008185 0.799281 0.118 Uiso 0.5 1 calc R U P A -1
C5_2 C 0.5073(5) 0.4412(3) 0.7647(2) 0.0361(13) Uani 0.5 1 d . U P B -1
O1_2 O 0.5083(3) 0.5171(2) 0.7751(2) 0.0571(10) Uani 0.5 1 d . U P B -1
Cr01 Cr 0.500000 0.32079(3) 0.750000 0.02754(14) Uani 1 2 d S T P . .
N1 N 0.500000 0.1145(2) 0.750000 0.0689(12) Uani 1 2 d S T P . .
C1 C 0.500000 0.0197(2) 0.750000 0.0532(10) Uani 1 2 d S T P A .
Si02 Si 0.62620(4) 0.31916(4) 0.70650(3) 0.03231(16) Uani 1 1 d . . . . .
N003 N 0.72414(12) 0.32320(13) 0.74208(10) 0.0373(4) Uani 1 1 d . . . . .
C3 C 0.500000 0.1916(2) 0.750000 0.0450(9) Uani 1 2 d S T P B .
N004 N 0.66511(12) 0.31078(15) 0.62107(10) 0.0430(5) Uani 1 1 d . . . . .
O005 O 0.42886(14) 0.3295(2) 0.59823(10) 0.1022(11) Uani 1 1 d . . . . .
C006 C 0.75209(14) 0.33439(15) 0.81583(12) 0.0368(5) Uani 1 1 d . . . . .
C007 C 0.62228(15) 0.30902(18) 0.55238(12) 0.0426(6) Uani 1 1 d . . . . .
C008 C 0.74800(16) 0.41729(17) 0.84811(13) 0.0439(6) Uani 1 1 d . . . . .
C00B C 0.78494(15) 0.26201(17) 0.85309(13) 0.0412(6) Uani 1 1 d . . . . .
C00C C 0.77993(18) 0.4268(2) 0.91782(14) 0.0555(8) Uani 1 1 d . . . . .
H00C H 0.777245 0.482994 0.940463 0.067 Uiso 1 1 calc R U . . .
C00D C 0.59680(17) 0.2284(2) 0.52407(13) 0.0522(7) Uani 1 1 d . . . . .
C00E C 0.60768(16) 0.3887(2) 0.51611(13) 0.0500(7) Uani 1 1 d . . . . .
C00F C 0.81659(17) 0.2757(2) 0.92231(14) 0.0539(7) Uani 1 1 d . . . . .
H00F H 0.839881 0.227177 0.947916 0.065 Uiso 1 1 calc R U . . .
C00G C 0.78209(16) 0.31523(19) 0.68859(14) 0.0492(7) Uani 1 1 d . . . . .
H00G H 0.838712 0.314523 0.698609 0.059 Uiso 1 1 calc R U . . .
C00H C 0.81525(18) 0.3578(2) 0.95518(13) 0.0597(9) Uani 1 1 d . . . . .
C00I C 0.45619(17) 0.3238(2) 0.65560(14) 0.0561(8) Uani 1 1 d . . . . .
C00J C 0.54419(17) 0.3045(2) 0.41792(13) 0.0606(9) Uani 1 1 d . . . . .
C00K C 0.78463(18) 0.17189(17) 0.81843(17) 0.0537(7) Uani 1 1 d . . . . .
H00A H 0.804068 0.127924 0.853617 0.080 Uiso 1 1 calc R U . . .
H00B H 0.820162 0.172283 0.776919 0.080 Uiso 1 1 calc R U . . .
H00D H 0.729461 0.156869 0.802216 0.080 Uiso 1 1 calc R U . . .
C00L C 0.55723(18) 0.2277(2) 0.45651(14) 0.0601(8) Uani 1 1 d . . . . .
H00L H 0.538932 0.173157 0.436746 0.072 Uiso 1 1 calc R U . . .
C00M C 0.7117(2) 0.49583(18) 0.80842(17) 0.0627(8) Uani 1 1 d . . . . .
H00E H 0.728638 0.550466 0.832858 0.094 Uiso 1 1 calc R U . . .
H00H H 0.652607 0.491450 0.808023 0.094 Uiso 1 1 calc R U . . .
H00I H 0.730469 0.496438 0.758680 0.094 Uiso 1 1 calc R U . . .
C00N C 0.56895(17) 0.3842(2) 0.44852(14) 0.0602(8) Uani 1 1 d . . . . .
H00N H 0.559140 0.437382 0.422508 0.072 Uiso 1 1 calc R U . . .
C00O C 0.74951(16) 0.3087(2) 0.62208(14) 0.0559(8) Uani 1 1 d . . . . .
H00O H 0.780541 0.303270 0.579872 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.6317(2) 0.4756(2) 0.54953(18) 0.0704(9) Uani 1 1 d . . . . .
H00J H 0.620472 0.523412 0.515017 0.106 Uiso 1 1 calc R U . . .
H00K H 0.689630 0.474799 0.562155 0.106 Uiso 1 1 calc R U . . .
H00M H 0.600757 0.485377 0.593201 0.106 Uiso 1 1 calc R U . . .
C00R C 0.8535(2) 0.3719(3) 1.02967(15) 0.0915(14) Uani 1 1 d . . . . .
H00P H 0.834198 0.326435 1.062683 0.137 Uiso 1 1 calc R U . . .
H00Q H 0.838586 0.430424 1.047655 0.137 Uiso 1 1 calc R U . . .
H00R H 0.912495 0.368017 1.026752 0.137 Uiso 1 1 calc R U . . .
C00S C 0.5045(2) 0.3006(3) 0.34355(15) 0.0838(13) Uani 1 1 d . . . . .
H00S H 0.467687 0.350904 0.337189 0.126 Uiso 1 1 calc R U . . .
H00T H 0.473974 0.245401 0.338335 0.126 Uiso 1 1 calc R U . . .
H00U H 0.546154 0.303047 0.306932 0.126 Uiso 1 1 calc R U . . .
C00U C 0.6113(3) 0.1440(2) 0.56515(18) 0.0898(14) Uani 1 1 d . . . . .
H00V H 0.594499 0.093644 0.535052 0.135 Uiso 1 1 calc R U . . .
H00W H 0.579911 0.144556 0.609280 0.135 Uiso 1 1 calc R U . . .
H00X H 0.668983 0.138638 0.577891 0.135 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
C2_1 C1 1.620(6) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C1 1.539(6) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 C1 1.394(7) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_2 O1_2 1.166(5) . ?
C5_2 Cr01 1.846(4) . ?
Cr01 C00I 1.877(3) 2_656 ?
Cr01 C00I 1.877(3) . ?
Cr01 C3 1.956(3) . ?
Cr01 Si02 2.2571(6) . ?
Cr01 Si02 2.2571(6) 2_656 ?
N1 C3 1.167(4) . ?
N1 C1 1.434(4) . ?
Si02 N004 1.729(2) . ?
Si02 N003 1.734(2) . ?
N003 C00G 1.402(3) . ?
N003 C006 1.441(3) . ?
N004 C00O 1.396(3) . ?
N004 C007 1.441(3) . ?
O005 C00I 1.148(3) . ?
C006 C008 1.392(3) . ?
C006 C00B 1.398(3) . ?
C007 C00D 1.389(4) . ?
C007 C00E 1.398(4) . ?
C008 C00C 1.390(4) . ?
C008 C00M 1.514(4) . ?
C00B C00F 1.388(3) . ?
C00B C00K 1.508(4) . ?
C00C C00H 1.375(5) . ?
C00C H00C 0.9500 . ?
C00D C00L 1.398(3) . ?
C00D C00U 1.504(4) . ?
C00E C00N 1.393(4) . ?
C00E C00Q 1.504(4) . ?
C00F C00H 1.385(4) . ?
C00F H00F 0.9500 . ?
C00G C00O 1.336(4) . ?
C00G H00G 0.9500 . ?
C00H C00R 1.519(4) . ?
C00J C00L 1.378(4) . ?
C00J C00N 1.390(5) . ?
C00J C00S 1.512(4) . ?
C00K H00A 0.9800 . ?
C00K H00B 0.9800 . ?
C00K H00D 0.9800 . ?
C00L H00L 0.9500 . ?
C00M H00E 0.9800 . ?
C00M H00H 0.9800 . ?
C00M H00I 0.9800 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00Q H00J 0.9800 . ?
C00Q H00K 0.9800 . ?
C00Q H00M 0.9800 . ?
C00R H00P 0.9800 . ?
C00R H00Q 0.9800 . ?
C00R H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00U H00W 0.9800 . ?
C00U H00X 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
C1 C2_1 H2A_1 109.5 . . ?
C1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1 C3_1 H3A_1 109.5 . . ?
C1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1 C4_1 H4A_1 109.5 . . ?
C1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
O1_2 C5_2 Cr01 176.9(8) . . ?
C5_2 Cr01 C00I 79.39(15) . 2_656 ?
C5_2 Cr01 C00I 97.82(15) . . ?
C00I Cr01 C00I 177.2(2) 2_656 . ?
C5_2 Cr01 C3 170.78(11) . . ?
C00I Cr01 C3 91.40(10) 2_656 . ?
C00I Cr01 C3 91.40(10) . . ?
C5_2 Cr01 Si02 90.4(3) . . ?
C00I Cr01 Si02 89.70(8) 2_656 . ?
C00I Cr01 Si02 90.33(8) . . ?
C3 Cr01 Si02 89.37(2) . . ?
C5_2 Cr01 Si02 90.9(3) . 2_656 ?
C00I Cr01 Si02 90.33(8) 2_656 2_656 ?
C00I Cr01 Si02 89.70(8) . 2_656 ?
C3 Cr01 Si02 89.37(2) . 2_656 ?
Si02 Cr01 Si02 178.75(4) . 2_656 ?
C3 N1 C1 180.0 . . ?
C4_1 C1 N1 107.8(3) . . ?
C4_1 C1 C3_1 116.3(5) . . ?
N1 C1 C3_1 103.0(3) . . ?
C4_1 C1 C2_1 111.6(4) . . ?
N1 C1 C2_1 113.0(3) . . ?
C3_1 C1 C2_1 105.1(4) . . ?
N004 Si02 N003 89.12(10) . . ?
N004 Si02 Cr01 134.22(7) . . ?
N003 Si02 Cr01 136.65(7) . . ?
C00G N003 C006 118.2(2) . . ?
C00G N003 Si02 112.16(16) . . ?
C006 N003 Si02 129.66(16) . . ?
N1 C3 Cr01 180.0 . . ?
C00O N004 C007 118.7(2) . . ?
C00O N004 Si02 112.66(16) . . ?
C007 N004 Si02 128.61(16) . . ?
C008 C006 C00B 121.1(2) . . ?
C008 C006 N003 119.7(2) . . ?
C00B C006 N003 119.2(2) . . ?
C00D C007 C00E 121.9(2) . . ?
C00D C007 N004 119.2(2) . . ?
C00E C007 N004 118.9(2) . . ?
C00C C008 C006 118.1(3) . . ?
C00C C008 C00M 120.4(3) . . ?
C006 C008 C00M 121.5(2) . . ?
C00F C00B C006 118.2(2) . . ?
C00F C00B C00K 121.7(2) . . ?
C006 C00B C00K 120.1(2) . . ?
C00H C00C C008 122.4(3) . . ?
C00H C00C H00C 118.8 . . ?
C008 C00C H00C 118.8 . . ?
C007 C00D C00L 118.4(3) . . ?
C007 C00D C00U 120.8(2) . . ?
C00L C00D C00U 120.8(3) . . ?
C00N C00E C007 117.4(3) . . ?
C00N C00E C00Q 121.5(3) . . ?
C007 C00E C00Q 121.1(2) . . ?
C00H C00F C00B 122.0(3) . . ?
C00H C00F H00F 119.0 . . ?
C00B C00F H00F 119.0 . . ?
C00O C00G N003 113.1(2) . . ?
C00O C00G H00G 123.5 . . ?
N003 C00G H00G 123.5 . . ?
C00C C00H C00F 118.2(2) . . ?
C00C C00H C00R 120.8(3) . . ?
C00F C00H C00R 121.0(3) . . ?
O005 C00I Cr01 177.1(3) . . ?
C00L C00J C00N 118.6(2) . . ?
C00L C00J C00S 119.9(3) . . ?
C00N C00J C00S 121.4(3) . . ?
C00B C00K H00A 109.5 . . ?
C00B C00K H00B 109.5 . . ?
H00A C00K H00B 109.5 . . ?
C00B C00K H00D 109.5 . . ?
H00A C00K H00D 109.5 . . ?
H00B C00K H00D 109.5 . . ?
C00J C00L C00D 121.5(3) . . ?
C00J C00L H00L 119.3 . . ?
C00D C00L H00L 119.3 . . ?
C008 C00M H00E 109.5 . . ?
C008 C00M H00H 109.5 . . ?
H00E C00M H00H 109.5 . . ?
C008 C00M H00I 109.5 . . ?
H00E C00M H00I 109.5 . . ?
H00H C00M H00I 109.5 . . ?
C00J C00N C00E 122.2(3) . . ?
C00J C00N H00N 118.9 . . ?
C00E C00N H00N 118.9 . . ?
C00G C00O N004 113.0(2) . . ?
C00G C00O H00O 123.5 . . ?
N004 C00O H00O 123.5 . . ?
C00E C00Q H00J 109.5 . . ?
C00E C00Q H00K 109.5 . . ?
H00J C00Q H00K 109.5 . . ?
C00E C00Q H00M 109.5 . . ?
H00J C00Q H00M 109.5 . . ?
H00K C00Q H00M 109.5 . . ?
C00H C00R H00P 109.5 . . ?
C00H C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C00H C00R H00R 109.5 . . ?
H00P C00R H00R 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
C00J C00S H00S 109.5 . . ?
C00J C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
C00J C00S H00U 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 109.5 . . ?
C00D C00U H00V 109.5 . . ?
C00D C00U H00W 109.5 . . ?
H00V C00U H00W 109.5 . . ?
C00D C00U H00X 109.5 . . ?
H00V C00U H00X 109.5 . . ?
H00W C00U H00X 109.5 . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2538866'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-04-28 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         'C45 H51 Cr N5 O3 Si2'
_chemical_formula_sum            'C45 H51 Cr N5 O3 Si2'
_chemical_formula_weight         818.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.8409(3)
_cell_length_b                   13.67960(10)
_cell_length_c                   16.6891(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.2790(10)
_cell_angle_gamma                90
_cell_volume                     4348.08(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14846
_cell_measurement_theta_min      3.9900
_cell_measurement_theta_max      75.0820

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.045
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_T_min  0.32205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       w-scans
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22924
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.979
_diffrn_reflns_theta_max         75.265
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.809
_reflns_number_total             7101
_reflns_number_gt                6810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.601
_reflns_Friedel_fraction_max     0.593
_reflns_Friedel_fraction_full    0.621

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+0.6359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.053(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     519
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
Cr01 Cr 0.49641(3) 0.62376(2) 0.50023(4) 0.01836(11) Uani 1 1 d . . . . .
N1 N 0.55512(14) 0.36972(15) 0.55974(17) 0.0217(5) Uani 1 1 d . . . . .
Si02 Si 0.49873(4) 0.45778(4) 0.50392(5) 0.01865(15) Uani 1 1 d . . . . .
N2 N 0.44110(15) 0.61885(14) 0.37686(17) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.36998(16) 0.6113(2) 0.21958(19) 0.0306(6) Uani 1 1 d . . . . .
H2A H 0.323264 0.583849 0.213942 0.046 Uiso 1 1 calc R U . . .
H2B H 0.395136 0.569983 0.189534 0.046 Uiso 1 1 calc R U . . .
H2C H 0.365240 0.677445 0.196077 0.046 Uiso 1 1 calc R U . . .
Si03 Si 0.49328(5) 0.78862(4) 0.49805(6) 0.01998(15) Uani 1 1 d . . . . .
O004 O 0.58198(15) 0.62683(14) 0.68065(16) 0.0334(6) Uani 1 1 d . . . . .
C007 C 0.54813(18) 0.62607(17) 0.6113(2) 0.0258(7) Uani 1 1 d . . . . .
O008 O 0.35979(15) 0.62962(17) 0.54864(17) 0.0401(6) Uani 1 1 d . . . . .
N00C N 0.44288(14) 0.36565(16) 0.45317(17) 0.0224(5) Uani 1 1 d . . . . .
O00D O 0.63723(14) 0.63533(17) 0.46249(17) 0.0378(6) Uani 1 1 d . . . . .
C00E C 0.42289(18) 0.86788(18) 0.3370(2) 0.0238(6) Uani 1 1 d . . . . .
C00G C 0.3132(3) 0.8800(2) 0.0754(3) 0.0466(11) Uani 1 1 d . . . . .
H00A H 0.346850 0.876507 0.042304 0.070 Uiso 1 1 calc R U . . .
H00B H 0.288809 0.943111 0.065711 0.070 Uiso 1 1 calc R U . . .
H00C H 0.278821 0.827042 0.058675 0.070 Uiso 1 1 calc R U . . .
C00H C 0.41187(18) 0.62610(17) 0.5302(2) 0.0239(7) Uani 1 1 d . . . . .
C00I C 0.61709(17) 0.38576(19) 0.7079(2) 0.0228(6) Uani 1 1 d . . . . .
C00J C 0.46880(17) 0.2722(2) 0.4796(2) 0.0290(7) Uani 1 1 d . . . . .
H00J H 0.445123 0.213477 0.457874 0.035 Uiso 1 1 calc R U . . .
C00K C 0.54788(18) 0.3879(2) 0.7284(2) 0.0301(7) Uani 1 1 d . . . . .
H00D H 0.522041 0.447155 0.704918 0.045 Uiso 1 1 calc R U . . .
H00E H 0.556302 0.387849 0.789159 0.045 Uiso 1 1 calc R U . . .
H00F H 0.520262 0.330195 0.704552 0.045 Uiso 1 1 calc R U . . .
C00L C 0.68051(18) 0.3881(2) 0.7712(2) 0.0250(6) Uani 1 1 d . . . . .
H00L H 0.679601 0.391173 0.827738 0.030 Uiso 1 1 calc R U . . .
C00M C 0.6749(2) 0.8582(3) 0.6136(3) 0.0436(9) Uani 1 1 d . . . . .
H00G H 0.658101 0.801177 0.578042 0.065 Uiso 1 1 calc R U . . .
H00H H 0.725392 0.851719 0.640240 0.065 Uiso 1 1 calc R U . . .
H00I H 0.665927 0.917647 0.579561 0.065 Uiso 1 1 calc R U . . .
C00N C 0.34911(18) 0.8654(2) 0.3120(2) 0.0271(7) Uani 1 1 d . . . . .
C00O C 0.4244(2) 0.8665(2) 0.1940(2) 0.0312(7) Uani 1 1 d . . . . .
H00O H 0.450062 0.864620 0.153709 0.037 Uiso 1 1 calc R U . . .
C00P C 0.51000(18) 0.9734(2) 0.5372(2) 0.0312(7) Uani 1 1 d . . . . .
H00P H 0.524040 1.031651 0.568447 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.6384(2) 0.86998(19) 0.8254(2) 0.0324(8) Uani 1 1 d . . . . .
C00R C 0.6732(2) 0.8645(2) 0.7643(2) 0.0337(8) Uani 1 1 d . . . . .
H00R H 0.722964 0.860942 0.780331 0.040 Uiso 1 1 calc R U . . .
C00S C 0.46128(19) 0.8659(2) 0.2787(2) 0.0281(7) Uani 1 1 d . . . . .
C00T C 0.5270(2) 0.87166(19) 0.7177(2) 0.0264(7) Uani 1 1 d . . . . .
C00U C 0.6858(2) 0.3798(2) 0.5156(2) 0.0301(7) Uani 1 1 d . . . . .
H00K H 0.652450 0.330877 0.484790 0.045 Uiso 1 1 calc R U . . .
H00M H 0.733303 0.362649 0.513598 0.045 Uiso 1 1 calc R U . . .
H00N H 0.673158 0.444241 0.490194 0.045 Uiso 1 1 calc R U . . .
C00V C 0.63669(18) 0.8642(2) 0.6798(2) 0.0282(7) Uani 1 1 d . . . . .
C00W C 0.25641(18) 0.37767(17) 0.2537(2) 0.0242(7) Uani 1 1 d . . . . .
C00X C 0.4479(2) 0.8726(2) 0.6921(3) 0.0361(8) Uani 1 1 d . . . . .
H00Q H 0.430794 0.928246 0.655018 0.054 Uiso 1 1 calc R U . . .
H00S H 0.431146 0.878371 0.741875 0.054 Uiso 1 1 calc R U . . .
H00T H 0.430163 0.811667 0.662779 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.74448(17) 0.38589(18) 0.7535(2) 0.0230(6) Uani 1 1 d . . . . .
C00Z C 0.47381(18) 0.9725(2) 0.4565(2) 0.0320(7) Uani 1 1 d . . . . .
H00Z H 0.459408 1.030131 0.424467 0.038 Uiso 1 1 calc R U . . .
C010 C 0.56371(19) 0.87083(18) 0.6575(2) 0.0244(7) Uani 1 1 d . . . . .
C011 C 0.53022(17) 0.2744(2) 0.5386(2) 0.0286(7) Uani 1 1 d . . . . .
H011 H 0.554549 0.217427 0.563600 0.034 Uiso 1 1 calc R U . . .
C013 C 0.32179(18) 0.37325(19) 0.2387(2) 0.0240(6) Uani 1 1 d . . . . .
H013 H 0.324301 0.371155 0.182673 0.029 Uiso 1 1 calc R U . . .
C014 C 0.3094(2) 0.3818(2) 0.4915(2) 0.0313(8) Uani 1 1 d . . . . .
H01A H 0.261387 0.365712 0.491993 0.047 Uiso 1 1 calc R U . . .
H01B H 0.321619 0.447202 0.515022 0.047 Uiso 1 1 calc R U . . .
H01C H 0.342049 0.333790 0.524949 0.047 Uiso 1 1 calc R U . . .
C015 C 0.3148(2) 0.8672(2) 0.2265(2) 0.0322(8) Uani 1 1 d . . . . .
H015 H 0.264951 0.866494 0.208644 0.039 Uiso 1 1 calc R U . . .
C016 C 0.5652(2) 0.87108(19) 0.8011(2) 0.0316(8) Uani 1 1 d . . . . .
H016 H 0.540938 0.871439 0.842731 0.038 Uiso 1 1 calc R U . . .
C018 C 0.5406(2) 0.8652(2) 0.3057(3) 0.0362(8) Uani 1 1 d . . . . .
H01D H 0.558013 0.863350 0.256292 0.054 Uiso 1 1 calc R U . . .
H01E H 0.557281 0.807432 0.340272 0.054 Uiso 1 1 calc R U . . .
H01F H 0.557818 0.924380 0.338035 0.054 Uiso 1 1 calc R U . . .
C019 C 0.3516(2) 0.86987(19) 0.1668(2) 0.0321(8) Uani 1 1 d . . . . .
C1 C 0.40971(17) 0.61534(19) 0.3089(2) 0.0242(6) Uani 1 1 d . . . . .
C01B C 0.38374(18) 0.37183(17) 0.3037(2) 0.0231(6) Uani 1 1 d . . . . .
C01C C 0.31419(18) 0.37979(18) 0.4031(2) 0.0224(6) Uani 1 1 d . . . . .
C01D C 0.5828(2) 0.62972(19) 0.4743(2) 0.0288(7) Uani 1 1 d . . . . .
C01E C 0.1897(2) 0.3751(2) 0.1823(2) 0.0327(8) Uani 1 1 d . . . . .
H01G H 0.201244 0.382920 0.129304 0.049 Uiso 1 1 calc R U . . .
H01H H 0.158636 0.428399 0.188870 0.049 Uiso 1 1 calc R U . . .
H01I H 0.165905 0.312345 0.182506 0.049 Uiso 1 1 calc R U . . .
C01F C 0.25349(18) 0.38172(18) 0.3356(2) 0.0244(7) Uani 1 1 d . . . . .
H01J H 0.208999 0.385935 0.346305 0.029 Uiso 1 1 calc R U . . .
C01G C 0.45473(18) 0.3687(2) 0.2865(2) 0.0301(7) Uani 1 1 d . . . . .
H01K H 0.448198 0.368568 0.226053 0.045 Uiso 1 1 calc R U . . .
H01L H 0.479758 0.309305 0.310990 0.045 Uiso 1 1 calc R U . . .
H01M H 0.482165 0.426242 0.311249 0.045 Uiso 1 1 calc R U . . .
C01H C 0.30818(19) 0.8615(3) 0.3752(2) 0.0360(8) Uani 1 1 d . . . . .
H01N H 0.257970 0.867948 0.346746 0.054 Uiso 1 1 calc R U . . .
H01O H 0.323055 0.915066 0.415199 0.054 Uiso 1 1 calc R U . . .
H01P H 0.316817 0.798846 0.404789 0.054 Uiso 1 1 calc R U . . .
C01I C 0.37946(17) 0.37412(16) 0.38621(19) 0.0202(6) Uani 1 1 d . . . . .
C01J C 0.6783(3) 0.8763(2) 0.9166(3) 0.0473(11) Uani 1 1 d . . . . .
H01Q H 0.728413 0.865715 0.923139 0.071 Uiso 1 1 calc R U . . .
H01R H 0.660999 0.826170 0.947852 0.071 Uiso 1 1 calc R U . . .
H01S H 0.671459 0.941115 0.938085 0.071 Uiso 1 1 calc R U . . .
C3_1 C 0.74509(17) 0.38488(18) 0.6701(2) 0.0232(6) Uani 1 1 d . . . . .
H3_1 H 0.788895 0.385985 0.657462 0.028 Uiso 1 1 calc R U . . .
C4_1 C 0.68374(18) 0.38232(19) 0.6051(2) 0.0229(6) Uani 1 1 d . . . . .
C5_1 C 0.61948(16) 0.38072(16) 0.6252(2) 0.0196(6) Uani 1 1 d . . . . .
C6_1 C 0.81210(19) 0.38232(19) 0.8230(2) 0.0291(7) Uani 1 1 d . . . . .
H6A_1 H 0.833766 0.317787 0.823956 0.044 Uiso 1 1 calc R U . . .
H6B_1 H 0.802210 0.394197 0.876492 0.044 Uiso 1 1 calc R U . . .
H6C_1 H 0.844246 0.432640 0.813683 0.044 Uiso 1 1 calc R U . . .
N7_1 N 0.52503(15) 0.87946(15) 0.57104(17) 0.0240(6) Uani 1 1 d . . . . .
N8_1 N 0.45923(15) 0.87755(15) 0.42367(17) 0.0245(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr01 C007 1.850(4) . ?
Cr01 C00H 1.880(3) . ?
Cr01 C01D 1.885(4) . ?
Cr01 N2 2.045(3) . ?
Cr01 Si03 2.2560(6) . ?
Cr01 Si02 2.2715(6) . ?
N1 C011 1.404(3) . ?
N1 C5_1 1.437(4) . ?
N1 Si02 1.728(2) . ?
Si02 N00C 1.734(2) . ?
N2 C1 1.131(4) . ?
C2 C1 1.480(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Si03 N7_1 1.731(2) . ?
Si03 N8_1 1.734(3) . ?
O004 C007 1.164(4) . ?
O008 C00H 1.159(4) . ?
N00C C00J 1.402(3) . ?
N00C C01I 1.434(4) . ?
O00D C01D 1.153(5) . ?
C00E C00S 1.394(5) . ?
C00E C00N 1.406(5) . ?
C00E N8_1 1.431(4) . ?
C00G C019 1.509(5) . ?
C00G H00A 0.9800 . ?
C00G H00B 0.9800 . ?
C00G H00C 0.9800 . ?
C00I C5_1 1.396(5) . ?
C00I C00L 1.398(4) . ?
C00I C00K 1.506(5) . ?
C00J C011 1.335(3) . ?
C00J H00J 0.9500 . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00L C00Y 1.382(5) . ?
C00L H00L 0.9500 . ?
C00M C00V 1.507(5) . ?
C00M H00G 0.9800 . ?
C00M H00H 0.9800 . ?
C00M H00I 0.9800 . ?
C00N C015 1.398(5) . ?
C00N C01H 1.502(5) . ?
C00O C019 1.389(5) . ?
C00O C00S 1.397(5) . ?
C00O H00O 0.9500 . ?
C00P C00Z 1.338(4) . ?
C00P N7_1 1.401(3) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.385(6) . ?
C00Q C016 1.393(6) . ?
C00Q C01J 1.508(5) . ?
C00R C00V 1.392(5) . ?
C00R H00R 0.9500 . ?
C00S C018 1.510(5) . ?
C00T C016 1.386(5) . ?
C00T C010 1.397(5) . ?
C00T C00X 1.507(5) . ?
C00U C4_1 1.507(5) . ?
C00U H00K 0.9800 . ?
C00U H00M 0.9800 . ?
C00U H00N 0.9800 . ?
C00V C010 1.393(5) . ?
C00W C01F 1.386(5) . ?
C00W C013 1.390(5) . ?
C00W C01E 1.513(4) . ?
C00X H00Q 0.9800 . ?
C00X H00S 0.9800 . ?
C00X H00T 0.9800 . ?
C00Y C3_1 1.395(5) . ?
C00Y C6_1 1.509(4) . ?
C00Z N8_1 1.408(4) . ?
C00Z H00Z 0.9500 . ?
C010 N7_1 1.437(4) . ?
C011 H011 0.9500 . ?
C013 C01B 1.393(4) . ?
C013 H013 0.9500 . ?
C014 C01C 1.505(5) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 C019 1.391(6) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C01B C01I 1.404(5) . ?
C01B C01G 1.515(5) . ?
C01C C01F 1.399(4) . ?
C01C C01I 1.402(5) . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01F H01J 0.9500 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01G H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01H H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01J H01R 0.9800 . ?
C01J H01S 0.9800 . ?
C3_1 C4_1 1.385(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.406(5) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 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
C007 Cr01 C00H 91.08(15) . . ?
C007 Cr01 C01D 86.84(15) . . ?
C00H Cr01 C01D 175.99(12) . . ?
C007 Cr01 N2 178.54(15) . . ?
C00H Cr01 N2 90.08(13) . . ?
C01D Cr01 N2 92.05(13) . . ?
C007 Cr01 Si03 90.24(8) . . ?
C00H Cr01 Si03 87.98(8) . . ?
C01D Cr01 Si03 88.61(9) . . ?
N2 Cr01 Si03 90.69(6) . . ?
C007 Cr01 Si02 89.35(8) . . ?
C00H Cr01 Si02 91.30(8) . . ?
C01D Cr01 Si02 92.10(8) . . ?
N2 Cr01 Si02 89.74(6) . . ?
Si03 Cr01 Si02 179.16(5) . . ?
C011 N1 C5_1 117.6(2) . . ?
C011 N1 Si02 112.5(2) . . ?
C5_1 N1 Si02 129.79(16) . . ?
N1 Si02 N00C 89.15(9) . . ?
N1 Si02 Cr01 135.77(9) . . ?
N00C Si02 Cr01 135.06(9) . . ?
C1 N2 Cr01 178.9(3) . . ?
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 . . ?
N7_1 Si03 N8_1 89.54(9) . . ?
N7_1 Si03 Cr01 134.71(9) . . ?
N8_1 Si03 Cr01 135.75(9) . . ?
O004 C007 Cr01 178.5(3) . . ?
C00J N00C C01I 118.9(2) . . ?
C00J N00C Si02 112.4(2) . . ?
C01I N00C Si02 128.51(17) . . ?
C00S C00E C00N 121.3(3) . . ?
C00S C00E N8_1 119.3(3) . . ?
C00N C00E N8_1 119.4(3) . . ?
C019 C00G H00A 109.5 . . ?
C019 C00G H00B 109.5 . . ?
H00A C00G H00B 109.5 . . ?
C019 C00G H00C 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
O008 C00H Cr01 178.6(2) . . ?
C5_1 C00I C00L 118.4(3) . . ?
C5_1 C00I C00K 120.8(3) . . ?
C00L C00I C00K 120.8(3) . . ?
C011 C00J N00C 113.0(3) . . ?
C011 C00J H00J 123.5 . . ?
N00C C00J H00J 123.5 . . ?
C00I C00K H00D 109.5 . . ?
C00I C00K H00E 109.5 . . ?
H00D C00K H00E 109.5 . . ?
C00I C00K H00F 109.5 . . ?
H00D C00K H00F 109.5 . . ?
H00E C00K H00F 109.5 . . ?
C00Y C00L C00I 121.6(3) . . ?
C00Y C00L H00L 119.2 . . ?
C00I C00L H00L 119.2 . . ?
C00V C00M H00G 109.5 . . ?
C00V C00M H00H 109.5 . . ?
H00G C00M H00H 109.5 . . ?
C00V C00M H00I 109.5 . . ?
H00G C00M H00I 109.5 . . ?
H00H C00M H00I 109.5 . . ?
C015 C00N C00E 118.1(3) . . ?
C015 C00N C01H 120.9(3) . . ?
C00E C00N C01H 121.0(3) . . ?
C019 C00O C00S 122.2(3) . . ?
C019 C00O H00O 118.9 . . ?
C00S C00O H00O 118.9 . . ?
C00Z C00P N7_1 113.0(3) . . ?
C00Z C00P H00P 123.5 . . ?
N7_1 C00P H00P 123.5 . . ?
C00R C00Q C016 118.6(3) . . ?
C00R C00Q C01J 121.1(4) . . ?
C016 C00Q C01J 120.2(4) . . ?
C00Q C00R C00V 121.4(4) . . ?
C00Q C00R H00R 119.3 . . ?
C00V C00R H00R 119.3 . . ?
C00E C00S C00O 118.2(3) . . ?
C00E C00S C018 121.3(3) . . ?
C00O C00S C018 120.5(3) . . ?
C016 C00T C010 118.2(3) . . ?
C016 C00T C00X 121.2(3) . . ?
C010 C00T C00X 120.6(3) . . ?
C4_1 C00U H00K 109.5 . . ?
C4_1 C00U H00M 109.5 . . ?
H00K C00U H00M 109.5 . . ?
C4_1 C00U H00N 109.5 . . ?
H00K C00U H00N 109.5 . . ?
H00M C00U H00N 109.5 . . ?
C00R C00V C010 118.5(3) . . ?
C00R C00V C00M 121.1(3) . . ?
C010 C00V C00M 120.4(3) . . ?
C01F C00W C013 118.6(3) . . ?
C01F C00W C01E 120.5(3) . . ?
C013 C00W C01E 120.8(3) . . ?
C00T C00X H00Q 109.5 . . ?
C00T C00X H00S 109.5 . . ?
H00Q C00X H00S 109.5 . . ?
C00T C00X H00T 109.5 . . ?
H00Q C00X H00T 109.5 . . ?
H00S C00X H00T 109.5 . . ?
C00L C00Y C3_1 118.6(3) . . ?
C00L C00Y C6_1 120.6(3) . . ?
C3_1 C00Y C6_1 120.8(3) . . ?
C00P C00Z N8_1 113.2(3) . . ?
C00P C00Z H00Z 123.4 . . ?
N8_1 C00Z H00Z 123.4 . . ?
C00V C010 C00T 121.4(3) . . ?
C00V C010 N7_1 119.8(3) . . ?
C00T C010 N7_1 118.8(3) . . ?
C00J C011 N1 113.0(3) . . ?
C00J C011 H011 123.5 . . ?
N1 C011 H011 123.5 . . ?
C00W C013 C01B 121.6(3) . . ?
C00W C013 H013 119.2 . . ?
C01B C013 H013 119.2 . . ?
C01C C014 H01A 109.5 . . ?
C01C C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
C01C C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C019 C015 C00N 121.9(4) . . ?
C019 C015 H015 119.0 . . ?
C00N C015 H015 119.0 . . ?
C00T C016 C00Q 121.7(4) . . ?
C00T C016 H016 119.2 . . ?
C00Q C016 H016 119.2 . . ?
C00S C018 H01D 109.5 . . ?
C00S C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C00S C018 H01F 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00O C019 C015 118.1(3) . . ?
C00O C019 C00G 121.2(4) . . ?
C015 C019 C00G 120.6(4) . . ?
N2 C1 C2 178.8(4) . . ?
C013 C01B C01I 118.8(3) . . ?
C013 C01B C01G 121.1(3) . . ?
C01I C01B C01G 120.1(3) . . ?
C01F C01C C01I 118.4(3) . . ?
C01F C01C C014 120.8(3) . . ?
C01I C01C C014 120.9(3) . . ?
O00D C01D Cr01 176.4(3) . . ?
C00W C01E H01G 109.5 . . ?
C00W C01E H01H 109.5 . . ?
H01G C01E H01H 109.5 . . ?
C00W C01E H01I 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C00W C01F C01C 121.9(3) . . ?
C00W C01F H01J 119.1 . . ?
C01C C01F H01J 119.1 . . ?
C01B C01G H01K 109.5 . . ?
C01B C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
C01B C01G H01M 109.5 . . ?
H01K C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?
C00N C01H H01N 109.5 . . ?
C00N C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?
C00N C01H H01P 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?
C01C C01I C01B 120.7(3) . . ?
C01C C01I N00C 120.4(3) . . ?
C01B C01I N00C 118.8(3) . . ?
C00Q C01J H01Q 109.5 . . ?
C00Q C01J H01R 109.5 . . ?
H01Q C01J H01R 109.5 . . ?
C00Q C01J H01S 109.5 . . ?
H01Q C01J H01S 109.5 . . ?
H01R C01J H01S 109.5 . . ?
C4_1 C3_1 C00Y 122.0(3) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C00Y C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 118.1(3) . . ?
C3_1 C4_1 C00U 120.9(3) . . ?
C5_1 C4_1 C00U 121.0(3) . . ?
C00I C5_1 C4_1 121.3(3) . . ?
C00I C5_1 N1 119.2(3) . . ?
C4_1 C5_1 N1 119.5(3) . . ?
C00Y C6_1 H6A_1 109.5 . . ?
C00Y C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C00Y C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C00P N7_1 C010 118.2(2) . . ?
C00P N7_1 Si03 112.4(2) . . ?
C010 N7_1 Si03 129.38(18) . . ?
C00Z N8_1 C00E 118.0(2) . . ?
C00Z N8_1 Si03 111.9(2) . . ?
C00E N8_1 Si03 130.10(18) . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2538869'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-04-28 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         'C50 H58 Cr N6 O3 Si2'
_chemical_formula_sum            'C50 H58 Cr N6 O3 Si2'
_chemical_formula_weight         899.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8368(2)
_cell_length_b                   21.0245(3)
_cell_length_c                   20.9722(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.746(2)
_cell_angle_gamma                90
_cell_volume                     4776.05(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11490
_cell_measurement_theta_min      2.9480
_cell_measurement_theta_max      71.3230

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.824
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45990
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.977
_diffrn_reflns_theta_max         75.160
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9437
_reflns_number_gt                6580
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0653P)²+1.5384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9437
_refine_ls_number_parameters     573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Cr01 Cr 0.59381(4) 0.73707(2) 0.68561(2) 0.02540(13) Uani 1 1 d . . . . .
Si02 Si 0.55330(7) 0.63097(3) 0.67706(4) 0.02508(17) Uani 1 1 d . . . . .
Si03 Si 0.64266(7) 0.84233(3) 0.69321(4) 0.02759(18) Uani 1 1 d . . . . .
O004 O 0.32248(19) 0.77302(10) 0.67822(10) 0.0387(5) Uani 1 1 d . . . . .
N005 N 0.4471(2) 0.57928(10) 0.70937(11) 0.0269(5) Uani 1 1 d . . . . .
O006 O 0.86639(19) 0.71181(10) 0.66755(11) 0.0434(6) Uani 1 1 d . . . . .
N007 N 0.5977(2) 0.72607(10) 0.78961(11) 0.0277(5) Uani 1 1 d . . . . .
O008 O 0.5758(2) 0.74608(10) 0.54269(11) 0.0496(6) Uani 1 1 d . . . . .
N009 N 0.6141(2) 0.56743(10) 0.63501(10) 0.0254(5) Uani 1 1 d . . . . .
N00A N 0.7627(2) 0.88536(10) 0.72899(11) 0.0304(5) Uani 1 1 d . . . . .
N00B N 0.5852(2) 0.91264(10) 0.66084(12) 0.0319(5) Uani 1 1 d . . . . .
N0 N 0.6144(3) 0.73013(12) 0.99093(12) 0.0403(6) Uani 1 1 d . . . . .
C00D C 0.6935(3) 0.56980(12) 0.58133(13) 0.0273(6) Uani 1 1 d . . . . .
C00E C 0.8663(3) 0.86104(12) 0.76575(15) 0.0316(7) Uani 1 1 d . . . . .
C00F C 0.3466(3) 0.59119(12) 0.81193(13) 0.0274(6) Uani 1 1 d . . . . .
C00G C 0.3412(2) 0.59613(12) 0.74543(13) 0.0257(6) Uani 1 1 d . . . . .
C00H C 0.6081(3) 0.72597(12) 0.92579(14) 0.0313(6) Uani 1 1 d . . . . .
C00I C 0.8567(3) 0.85057(12) 0.83090(14) 0.0299(6) Uani 1 1 d . . . . .
C00J C 0.8205(3) 0.56409(12) 0.59062(14) 0.0302(6) Uani 1 1 d . . . . .
C00K C 0.4976(3) 0.73755(13) 0.82490(14) 0.0306(6) Uani 1 1 d . . . . .
H00K H 0.421465 0.746085 0.802885 0.037 Uiso 1 1 calc R U . . .
C00L C 0.4987(3) 0.73769(13) 0.89067(14) 0.0343(7) Uani 1 1 d . . . . .
H00L H 0.424541 0.745814 0.912297 0.041 Uiso 1 1 calc R U . . .
C00M C 0.4792(3) 0.92168(12) 0.61934(14) 0.0298(6) Uani 1 1 d . . . . .
C00N C 0.6378(3) 0.57709(12) 0.52085(14) 0.0306(6) Uani 1 1 d . . . . .
C00O C 0.7012(3) 0.71106(12) 0.82395(14) 0.0303(6) Uani 1 1 d . . . . .
H00O H 0.772757 0.700529 0.801124 0.036 Uiso 1 1 calc R U . . .
C00P C 0.4946(3) 0.91955(12) 0.55296(14) 0.0318(7) Uani 1 1 d . . . . .
C00Q C 0.3647(3) 0.93396(13) 0.64473(16) 0.0368(7) Uani 1 1 d . . . . .
C00R C 0.4262(3) 0.75839(13) 0.68390(14) 0.0319(7) Uani 1 1 d . . . . .
C00S C 0.4612(3) 0.51656(12) 0.68820(13) 0.0291(6) Uani 1 1 d . . . . .
H00S H 0.411354 0.482199 0.701643 0.035 Uiso 1 1 calc R U . . .
C00T C 0.2346(3) 0.61666(13) 0.71300(14) 0.0310(6) Uani 1 1 d . . . . .
C00U C 0.7106(3) 0.70989(13) 0.88938(14) 0.0330(7) Uani 1 1 d . . . . .
H00U H 0.786384 0.698215 0.910118 0.040 Uiso 1 1 calc R U . . .
C00V C 0.5518(3) 0.51024(12) 0.64732(14) 0.0298(6) Uani 1 1 d . . . . .
H00V H 0.572492 0.470840 0.628220 0.036 Uiso 1 1 calc R U . . .
C00W C 0.7407(3) 0.86791(13) 0.86456(15) 0.0325(7) Uani 1 1 d . . . . .
H00A H 0.725936 0.913744 0.860477 0.049 Uiso 1 1 calc R U . . .
H00B H 0.749926 0.856675 0.909805 0.049 Uiso 1 1 calc R U . . .
H00C H 0.670606 0.844618 0.845323 0.049 Uiso 1 1 calc R U . . .
C00X C 0.1328(3) 0.63328(13) 0.74833(15) 0.0339(7) Uani 1 1 d . . . . .
H00X H 0.060576 0.648838 0.726749 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.1341(3) 0.62769(13) 0.81440(15) 0.0348(7) Uani 1 1 d . . . . .
C00Z C 0.2421(3) 0.60695(13) 0.84535(14) 0.0323(7) Uani 1 1 d . . . . .
H00Z H 0.244507 0.603466 0.890536 0.039 Uiso 1 1 calc R U . . .
C010 C 0.8786(3) 0.55413(14) 0.65584(14) 0.0350(7) Uani 1 1 d . . . . .
H01A H 0.850662 0.513502 0.673177 0.052 Uiso 1 1 calc R U . . .
H01B H 0.854400 0.588827 0.684052 0.052 Uiso 1 1 calc R U . . .
H01C H 0.968661 0.553583 0.652807 0.052 Uiso 1 1 calc R U . . .
C011 C 0.7558(3) 0.95092(13) 0.71505(15) 0.0365(7) Uani 1 1 d . . . . .
H011 H 0.814364 0.981272 0.730464 0.044 Uiso 1 1 calc R U . . .
C012 C 0.7138(3) 0.57731(13) 0.46850(15) 0.0361(7) Uani 1 1 d . . . . .
H012 H 0.677319 0.580562 0.426866 0.043 Uiso 1 1 calc R U . . .
C013 C 0.9768(3) 0.84747(14) 0.73471(16) 0.0387(8) Uani 1 1 d . . . . .
C014 C 0.8931(3) 0.56637(13) 0.53622(15) 0.0361(7) Uani 1 1 d . . . . .
H014 H 0.980294 0.563340 0.541331 0.043 Uiso 1 1 calc R U . . .
C015 C 0.8411(3) 0.57292(13) 0.47533(15) 0.0371(7) Uani 1 1 d . . . . .
C016 C 0.4628(3) 0.56977(14) 0.84646(14) 0.0345(7) Uani 1 1 d . . . . .
H01D H 0.485677 0.527385 0.831360 0.052 Uiso 1 1 calc R U . . .
H01E H 0.448983 0.568126 0.892391 0.052 Uiso 1 1 calc R U . . .
H01F H 0.529565 0.599812 0.838147 0.052 Uiso 1 1 calc R U . . .
C017 C 0.6587(3) 0.96547(13) 0.67811(15) 0.0377(7) Uani 1 1 d . . . . .
H017 H 0.640243 1.007615 0.664540 0.045 Uiso 1 1 calc R U . . .
C018 C 0.5006(3) 0.58445(13) 0.51275(14) 0.0365(7) Uani 1 1 d . . . . .
H01G H 0.477125 0.582425 0.467305 0.055 Uiso 1 1 calc R U . . .
H01H H 0.475664 0.625600 0.530122 0.055 Uiso 1 1 calc R U . . .
H01I H 0.459484 0.550151 0.535533 0.055 Uiso 1 1 calc R U . . .
C019 C 0.9586(3) 0.82591(13) 0.86445(16) 0.0370(7) Uani 1 1 d . . . . .
H019 H 0.952486 0.818345 0.908903 0.044 Uiso 1 1 calc R U . . .
C01A C 0.5842(3) 0.74300(13) 0.59893(16) 0.0364(7) Uani 1 1 d . . . . .
C01B C 0.7631(3) 0.72073(12) 0.67766(14) 0.0324(7) Uani 1 1 d . . . . .
C01C C 0.3915(3) 0.92927(13) 0.51321(16) 0.0390(7) Uani 1 1 d . . . . .
H01J H 0.400563 0.927916 0.468315 0.047 Uiso 1 1 calc R U . . .
C01D C 0.2647(3) 0.94313(13) 0.60285(18) 0.0430(8) Uani 1 1 d . . . . .
H01K H 0.185970 0.951230 0.619796 0.052 Uiso 1 1 calc R U . . .
C01E C 0.2755(3) 0.94092(14) 0.53704(17) 0.0407(8) Uani 1 1 d . . . . .
C01F C 1.0685(3) 0.81197(14) 0.83566(19) 0.0449(8) Uani 1 1 d . . . . .
C01G C 0.2278(3) 0.62056(15) 0.64124(15) 0.0402(7) Uani 1 1 d . . . . .
H01L H 0.239212 0.578045 0.623186 0.060 Uiso 1 1 calc R U . . .
H01M H 0.292861 0.648922 0.626563 0.060 Uiso 1 1 calc R U . . .
H01N H 0.146981 0.637251 0.627292 0.060 Uiso 1 1 calc R U . . .
C01H C 1.0755(3) 0.82373(15) 0.77080(19) 0.0475(9) Uani 1 1 d . . . . .
H01O H 1.150783 0.815182 0.750381 0.057 Uiso 1 1 calc R U . . .
C01I C 0.6188(3) 0.90685(15) 0.52519(16) 0.0411(8) Uani 1 1 d . . . . .
H01P H 0.630664 0.860873 0.520701 0.062 Uiso 1 1 calc R U . . .
H01Q H 0.683862 0.924287 0.553577 0.062 Uiso 1 1 calc R U . . .
H01R H 0.622663 0.927118 0.483219 0.062 Uiso 1 1 calc R U . . .
C01J C 0.7353(3) 0.72993(15) 1.02416(16) 0.0459(8) Uani 1 1 d . . . . .
H01S H 0.779972 0.691042 1.013393 0.069 Uiso 1 1 calc R U . . .
H01T H 0.724056 0.731519 1.070325 0.069 Uiso 1 1 calc R U . . .
H01U H 0.782807 0.767107 1.011006 0.069 Uiso 1 1 calc R U . . .
C01K C 0.3496(3) 0.93853(16) 0.71590(17) 0.0513(9) Uani 1 1 d . . . . .
H01V H 0.397031 0.974867 0.732679 0.077 Uiso 1 1 calc R U . . .
H01W H 0.379935 0.899360 0.736298 0.077 Uiso 1 1 calc R U . . .
H01X H 0.262144 0.944318 0.724938 0.077 Uiso 1 1 calc R U . . .
C01L C 0.9855(3) 0.85949(16) 0.66412(17) 0.0534(10) Uani 1 1 d . . . . .
H01Y H 1.067273 0.846753 0.650069 0.080 Uiso 1 1 calc R U . . .
H01Z H 0.972740 0.904849 0.655425 0.080 Uiso 1 1 calc R U . . .
H010 H 0.921997 0.834669 0.640985 0.080 Uiso 1 1 calc R U . . .
C01M C 0.5093(4) 0.75403(16) 1.02444(16) 0.0499(9) Uani 1 1 d . . . . .
H013 H 0.488812 0.796884 1.009079 0.075 Uiso 1 1 calc R U . . .
H015 H 0.529406 0.755588 1.070293 0.075 Uiso 1 1 calc R U . . .
H016 H 0.438446 0.725816 1.016660 0.075 Uiso 1 1 calc R U . . .
C01N C 0.9225(3) 0.57616(15) 0.41766(16) 0.0495(9) Uani 1 1 d . . . . .
H018 H 0.882808 0.553125 0.381970 0.074 Uiso 1 1 calc R U . . .
H020 H 1.002751 0.556742 0.428267 0.074 Uiso 1 1 calc R U . . .
H021 H 0.934493 0.620712 0.405573 0.074 Uiso 1 1 calc R U . . .
C01O C 0.0204(3) 0.64432(17) 0.85082(18) 0.0490(9) Uani 1 1 d . . . . .
H022 H -0.016210 0.683515 0.833436 0.073 Uiso 1 1 calc R U . . .
H023 H 0.043233 0.650612 0.895953 0.073 Uiso 1 1 calc R U . . .
H024 H -0.039726 0.609611 0.846713 0.073 Uiso 1 1 calc R U . . .
C01P C 0.1645(3) 0.95011(17) 0.4928(2) 0.0583(10) Uani 1 1 d . . . . .
H025 H 0.191846 0.956561 0.449172 0.087 Uiso 1 1 calc R U . . .
H026 H 0.117777 0.987419 0.506335 0.087 Uiso 1 1 calc R U . . .
H027 H 0.111654 0.912325 0.494178 0.087 Uiso 1 1 calc R U . . .
C01Q C 1.1787(3) 0.78644(17) 0.8728(2) 0.0621(11) Uani 1 1 d . . . . .
H028 H 1.199785 0.744226 0.856624 0.093 Uiso 1 1 calc R U . . .
H029 H 1.159003 0.783240 0.918026 0.093 Uiso 1 1 calc R U . . .
H02A H 1.248921 0.815216 0.868076 0.093 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
Cr01 C01A 1.822(3) . ?
Cr01 C00R 1.870(3) . ?
Cr01 C01B 1.878(3) . ?
Cr01 N007 2.193(2) . ?
Cr01 Si02 2.2795(8) . ?
Cr01 Si03 2.2801(8) . ?
Si02 N005 1.735(2) . ?
Si02 N009 1.741(2) . ?
Si03 N00B 1.734(2) . ?
Si03 N00A 1.736(2) . ?
O004 C00R 1.168(3) . ?
N005 C00S 1.401(3) . ?
N005 C00G 1.438(3) . ?
O006 C01B 1.161(3) . ?
N007 C00O 1.351(4) . ?
N007 C00K 1.354(3) . ?
O008 C01A 1.182(4) . ?
N009 C00V 1.406(3) . ?
N009 C00D 1.438(3) . ?
N00A C011 1.411(3) . ?
N00A C00E 1.436(4) . ?
N00B C017 1.407(4) . ?
N00B C00M 1.433(4) . ?
N0 C00H 1.369(4) . ?
N0 C01M 1.447(4) . ?
N0 C01J 1.465(4) . ?
C00D C00J 1.389(4) . ?
C00D C00N 1.396(4) . ?
C00E C00I 1.391(4) . ?
C00E C013 1.410(4) . ?
C00F C00Z 1.390(4) . ?
C00F C00G 1.398(4) . ?
C00F C016 1.503(4) . ?
C00G C00T 1.392(4) . ?
C00H C00L 1.399(4) . ?
C00H C00U 1.408(4) . ?
C00I C019 1.392(4) . ?
C00I C00W 1.505(4) . ?
C00J C014 1.406(4) . ?
C00J C010 1.503(4) . ?
C00K C00L 1.379(4) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C00Q 1.390(4) . ?
C00M C00P 1.408(4) . ?
C00N C012 1.392(4) . ?
C00N C018 1.499(4) . ?
C00O C00U 1.373(4) . ?
C00O H00O 0.9500 . ?
C00P C01C 1.389(4) . ?
C00P C01I 1.506(4) . ?
C00Q C01D 1.387(5) . ?
C00Q C01K 1.509(4) . ?
C00S C00V 1.330(4) . ?
C00S H00S 0.9500 . ?
C00T C00X 1.392(4) . ?
C00T C01G 1.507(4) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X C00Y 1.390(4) . ?
C00X H00X 0.9500 . ?
C00Y C00Z 1.391(4) . ?
C00Y C01O 1.511(4) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C017 1.323(4) . ?
C011 H011 0.9500 . ?
C012 C015 1.385(4) . ?
C012 H012 0.9500 . ?
C013 C01H 1.384(5) . ?
C013 C01L 1.507(5) . ?
C014 C015 1.387(4) . ?
C014 H014 0.9500 . ?
C015 C01N 1.520(4) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H017 0.9500 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 C01F 1.383(4) . ?
C019 H019 0.9500 . ?
C01C C01E 1.389(4) . ?
C01C H01J 0.9500 . ?
C01D C01E 1.389(5) . ?
C01D H01K 0.9500 . ?
C01E C01P 1.509(5) . ?
C01F C01H 1.387(5) . ?
C01F C01Q 1.504(5) . ?
C01G H01L 0.9800 . ?
C01G H01M 0.9800 . ?
C01G H01N 0.9800 . ?
C01H H01O 0.9500 . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01L H01Y 0.9800 . ?
C01L H01Z 0.9800 . ?
C01L H010 0.9800 . ?
C01M H013 0.9800 . ?
C01M H015 0.9800 . ?
C01M H016 0.9800 . ?
C01N H018 0.9800 . ?
C01N H020 0.9800 . ?
C01N H021 0.9800 . ?
C01O H022 0.9800 . ?
C01O H023 0.9800 . ?
C01O H024 0.9800 . ?
C01P H025 0.9800 . ?
C01P H026 0.9800 . ?
C01P H027 0.9800 . ?
C01Q H028 0.9800 . ?
C01Q H029 0.9800 . ?
C01Q H02A 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
C01A Cr01 C00R 86.49(13) . . ?
C01A Cr01 C01B 87.14(14) . . ?
C00R Cr01 C01B 173.00(13) . . ?
C01A Cr01 N007 176.98(11) . . ?
C00R Cr01 N007 91.93(11) . . ?
C01B Cr01 N007 94.57(11) . . ?
C01A Cr01 Si02 89.06(9) . . ?
C00R Cr01 Si02 92.78(9) . . ?
C01B Cr01 Si02 90.02(8) . . ?
N007 Cr01 Si02 88.44(6) . . ?
C01A Cr01 Si03 90.54(9) . . ?
C00R Cr01 Si03 89.54(9) . . ?
C01B Cr01 Si03 87.62(8) . . ?
N007 Cr01 Si03 92.02(6) . . ?
Si02 Cr01 Si03 177.62(4) . . ?
N005 Si02 N009 89.02(10) . . ?
N005 Si02 Cr01 135.28(8) . . ?
N009 Si02 Cr01 135.70(8) . . ?
N00B Si03 N00A 88.88(12) . . ?
N00B Si03 Cr01 136.06(9) . . ?
N00A Si03 Cr01 134.86(9) . . ?
C00S N005 C00G 119.7(2) . . ?
C00S N005 Si02 112.70(18) . . ?
C00G N005 Si02 126.90(17) . . ?
C00O N007 C00K 114.6(2) . . ?
C00O N007 Cr01 123.05(18) . . ?
C00K N007 Cr01 122.24(19) . . ?
C00V N009 C00D 118.4(2) . . ?
C00V N009 Si02 111.83(18) . . ?
C00D N009 Si02 127.90(17) . . ?
C011 N00A C00E 119.7(2) . . ?
C011 N00A Si03 112.7(2) . . ?
C00E N00A Si03 127.56(18) . . ?
C017 N00B C00M 119.2(2) . . ?
C017 N00B Si03 112.2(2) . . ?
C00M N00B Si03 128.50(18) . . ?
C00H N0 C01M 119.4(3) . . ?
C00H N0 C01J 119.4(3) . . ?
C01M N0 C01J 118.4(3) . . ?
C00J C00D C00N 122.4(3) . . ?
C00J C00D N009 120.0(3) . . ?
C00N C00D N009 117.6(3) . . ?
C00I C00E C013 120.8(3) . . ?
C00I C00E N00A 120.2(2) . . ?
C013 C00E N00A 119.0(3) . . ?
C00Z C00F C00G 118.4(3) . . ?
C00Z C00F C016 120.8(3) . . ?
C00G C00F C016 120.8(2) . . ?
C00T C00G C00F 121.3(3) . . ?
C00T C00G N005 118.9(2) . . ?
C00F C00G N005 119.8(2) . . ?
N0 C00H C00L 122.0(3) . . ?
N0 C00H C00U 122.7(3) . . ?
C00L C00H C00U 115.3(3) . . ?
C00E C00I C019 118.3(3) . . ?
C00E C00I C00W 120.7(3) . . ?
C019 C00I C00W 121.0(3) . . ?
C00D C00J C014 117.4(3) . . ?
C00D C00J C010 121.7(3) . . ?
C014 C00J C010 120.9(3) . . ?
N007 C00K C00L 124.4(3) . . ?
N007 C00K H00K 117.8 . . ?
C00L C00K H00K 117.8 . . ?
C00K C00L C00H 120.5(3) . . ?
C00K C00L H00L 119.7 . . ?
C00H C00L H00L 119.7 . . ?
C00Q C00M C00P 121.3(3) . . ?
C00Q C00M N00B 120.1(3) . . ?
C00P C00M N00B 118.6(3) . . ?
C012 C00N C00D 117.9(3) . . ?
C012 C00N C018 121.2(3) . . ?
C00D C00N C018 120.9(3) . . ?
N007 C00O C00U 124.9(3) . . ?
N007 C00O H00O 117.6 . . ?
C00U C00O H00O 117.6 . . ?
C01C C00P C00M 118.1(3) . . ?
C01C C00P C01I 120.4(3) . . ?
C00M C00P C01I 121.5(3) . . ?
C01D C00Q C00M 118.2(3) . . ?
C01D C00Q C01K 120.8(3) . . ?
C00M C00Q C01K 121.0(3) . . ?
O004 C00R Cr01 175.0(3) . . ?
C00V C00S N005 112.8(2) . . ?
C00V C00S H00S 123.6 . . ?
N005 C00S H00S 123.6 . . ?
C00G C00T C00X 118.5(3) . . ?
C00G C00T C01G 121.3(3) . . ?
C00X C00T C01G 120.2(3) . . ?
C00O C00U C00H 120.1(3) . . ?
C00O C00U H00U 119.9 . . ?
C00H C00U H00U 119.9 . . ?
C00S C00V N009 113.6(2) . . ?
C00S C00V H00V 123.2 . . ?
N009 C00V H00V 123.2 . . ?
C00I C00W H00A 109.5 . . ?
C00I C00W H00B 109.5 . . ?
H00A C00W H00B 109.5 . . ?
C00I C00W H00C 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C00Y C00X C00T 121.7(3) . . ?
C00Y C00X H00X 119.2 . . ?
C00T C00X H00X 119.2 . . ?
C00X C00Y C00Z 118.3(3) . . ?
C00X C00Y C01O 120.0(3) . . ?
C00Z C00Y C01O 121.6(3) . . ?
C00F C00Z C00Y 121.8(3) . . ?
C00F C00Z H00Z 119.1 . . ?
C00Y C00Z H00Z 119.1 . . ?
C00J C010 H01A 109.5 . . ?
C00J C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00J C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C017 C011 N00A 112.6(3) . . ?
C017 C011 H011 123.7 . . ?
N00A C011 H011 123.7 . . ?
C015 C012 C00N 121.9(3) . . ?
C015 C012 H012 119.0 . . ?
C00N C012 H012 119.0 . . ?
C01H C013 C00E 118.3(3) . . ?
C01H C013 C01L 121.8(3) . . ?
C00E C013 C01L 119.9(3) . . ?
C015 C014 C00J 121.9(3) . . ?
C015 C014 H014 119.0 . . ?
C00J C014 H014 119.0 . . ?
C012 C015 C014 118.5(3) . . ?
C012 C015 C01N 121.0(3) . . ?
C014 C015 C01N 120.5(3) . . ?
C00F C016 H01D 109.5 . . ?
C00F C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C00F C016 H01F 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C011 C017 N00B 113.7(3) . . ?
C011 C017 H017 123.2 . . ?
N00B C017 H017 123.2 . . ?
C00N C018 H01G 109.5 . . ?
C00N C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
C00N C018 H01I 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C01F C019 C00I 122.6(3) . . ?
C01F C019 H019 118.7 . . ?
C00I C019 H019 118.7 . . ?
O008 C01A Cr01 178.6(3) . . ?
O006 C01B Cr01 174.5(3) . . ?
C01E C01C C00P 122.1(3) . . ?
C01E C01C H01J 119.0 . . ?
C00P C01C H01J 119.0 . . ?
C00Q C01D C01E 122.5(3) . . ?
C00Q C01D H01K 118.8 . . ?
C01E C01D H01K 118.8 . . ?
C01C C01E C01D 117.9(3) . . ?
C01C C01E C01P 121.0(3) . . ?
C01D C01E C01P 121.1(3) . . ?
C019 C01F C01H 117.6(3) . . ?
C019 C01F C01Q 122.0(4) . . ?
C01H C01F C01Q 120.4(3) . . ?
C00T C01G H01L 109.5 . . ?
C00T C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?
C00T C01G H01N 109.5 . . ?
H01L C01G H01N 109.5 . . ?
H01M C01G H01N 109.5 . . ?
C013 C01H C01F 122.4(3) . . ?
C013 C01H H01O 118.8 . . ?
C01F C01H H01O 118.8 . . ?
C00P C01I H01P 109.5 . . ?
C00P C01I H01Q 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
C00P C01I H01R 109.5 . . ?
H01P C01I H01R 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
N0 C01J H01S 109.5 . . ?
N0 C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
N0 C01J H01U 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
C00Q C01K H01V 109.5 . . ?
C00Q C01K H01W 109.5 . . ?
H01V C01K H01W 109.5 . . ?
C00Q C01K H01X 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C013 C01L H01Y 109.5 . . ?
C013 C01L H01Z 109.5 . . ?
H01Y C01L H01Z 109.5 . . ?
C013 C01L H010 109.5 . . ?
H01Y C01L H010 109.5 . . ?
H01Z C01L H010 109.5 . . ?
N0 C01M H013 109.5 . . ?
N0 C01M H015 109.5 . . ?
H013 C01M H015 109.5 . . ?
N0 C01M H016 109.5 . . ?
H013 C01M H016 109.5 . . ?
H015 C01M H016 109.5 . . ?
C015 C01N H018 109.5 . . ?
C015 C01N H020 109.5 . . ?
H018 C01N H020 109.5 . . ?
C015 C01N H021 109.5 . . ?
H018 C01N H021 109.5 . . ?
H020 C01N H021 109.5 . . ?
C00Y C01O H022 109.5 . . ?
C00Y C01O H023 109.5 . . ?
H022 C01O H023 109.5 . . ?
C00Y C01O H024 109.5 . . ?
H022 C01O H024 109.5 . . ?
H023 C01O H024 109.5 . . ?
C01E C01P H025 109.5 . . ?
C01E C01P H026 109.5 . . ?
H025 C01P H026 109.5 . . ?
C01E C01P H027 109.5 . . ?
H025 C01P H027 109.5 . . ?
H026 C01P H027 109.5 . . ?
C01F C01Q H028 109.5 . . ?
C01F C01Q H029 109.5 . . ?
H028 C01Q H029 109.5 . . ?
C01F C01Q H02A 109.5 . . ?
H028 C01Q H02A 109.5 . . ?
H029 C01Q H02A 109.5 . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2538867'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-04-28 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         'C33 H60 Mo N6 O3 Si3'
_chemical_formula_sum            'C33 H60 Mo N6 O3 Si3'
_chemical_formula_weight         769.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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                   17.2683(2)
_cell_length_b                   11.16850(10)
_cell_length_c                   21.0161(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.9250(10)
_cell_angle_gamma                90
_cell_volume                     4004.11(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16985
_cell_measurement_theta_min      4.2430
_cell_measurement_theta_max      74.9190

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.843
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       w-scans
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20869
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.259
_diffrn_reflns_theta_max         75.107
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4007
_reflns_number_gt                3867
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+47.1535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4007
_refine_ls_number_parameters     356
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.500000 0.64956(4) 0.250000 0.01474(13) Uani 1 2 d S T P . .
C0 C 0.500000 0.4731(6) 0.250000 0.0240(14) Uani 1 2 d S T P A .
Si02 Si 0.500000 0.87510(15) 0.250000 0.0258(4) Uani 1 2 d S T P A .
O005 O 0.5879(2) 0.6108(5) 0.12966(18) 0.0492(12) Uani 1 1 d . . . . .
O8 O 0.500000 0.3701(5) 0.250000 0.064(2) Uani 1 2 d S T P . .
C009 C 0.5039(3) 1.0990(4) 0.2822(2) 0.0292(11) Uani 1 1 d . . . . .
H1 H 0.508(3) 1.161(6) 0.309(3) 0.044 Uiso 1 1 d . U . . .
C00D C 0.5564(3) 0.6329(5) 0.1728(2) 0.0303(11) Uani 1 1 d . . . . .
C00E C 0.5820(4) 0.4274(5) 0.4007(3) 0.0394(13) Uani 1 1 d . . . . .
H00A H 0.565686 0.367286 0.429892 0.059 Uiso 1 1 calc R U . . .
H00B H 0.609125 0.387759 0.368820 0.059 Uiso 1 1 calc R U . . .
H00C H 0.535793 0.469562 0.378588 0.059 Uiso 1 1 calc R U . . .
C00F C 0.6370(3) 0.5164(6) 0.4390(2) 0.0360(13) Uani 1 1 d . . . . .
C00G C 0.5951(3) 0.5824(5) 0.4870(3) 0.0383(13) Uani 1 1 d . . . . .
H00D H 0.584342 0.526824 0.520593 0.057 Uiso 1 1 calc R U . . .
H00E H 0.545600 0.615200 0.464627 0.057 Uiso 1 1 calc R U . . .
H00F H 0.628323 0.647898 0.506600 0.057 Uiso 1 1 calc R U . . .
C00N C 0.7050(4) 0.4451(9) 0.4767(4) 0.075(3) Uani 1 1 d . . . . .
H00G H 0.684322 0.387125 0.504790 0.112 Uiso 1 1 calc R U . . .
H00H H 0.740954 0.500079 0.502944 0.112 Uiso 1 1 calc R U . . .
H00I H 0.733083 0.402636 0.446477 0.112 Uiso 1 1 calc R U . . .
Si1_1 Si 0.62959(12) 0.6637(2) 0.31845(10) 0.0225(7) Uani 0.669(5) 1 d D U P A
1
N2_1 N 0.70908(19) 0.7632(4) 0.3215(4) 0.0301(11) Uani 0.669(5) 1 d D U P A 1
C3_1 C 0.7524(5) 0.7671(9) 0.3831(4) 0.0395(14) Uani 0.669(5) 1 d . U P A 1
H3_1 H 0.794527 0.821393 0.394791 0.047 Uiso 0.669(5) 1 calc R U P A 1
C4_1 C 0.7297(5) 0.6878(9) 0.4246(4) 0.0387(14) Uani 0.669(5) 1 d . U P A 1
H4_1 H 0.754121 0.681047 0.468135 0.046 Uiso 0.669(5) 1 calc R U P A 1
N5_1 N 0.6657(4) 0.6148(5) 0.39709(13) 0.0299(11) Uani 0.669(5) 1 d D U P A 1
C6_1 C 0.7398(11) 0.8368(17) 0.2709(8) 0.0320(14) Uani 0.669(5) 1 d . U P A 1
C7_1 C 0.8299(4) 0.8186(8) 0.2754(4) 0.0371(17) Uani 0.669(5) 1 d . U P A 1
H7A_1 H 0.849324 0.867343 0.242505 0.056 Uiso 0.669(5) 1 calc R U P A 1
H7B_1 H 0.840900 0.733945 0.268380 0.056 Uiso 0.669(5) 1 calc R U P A 1
H7C_1 H 0.856033 0.842928 0.318197 0.056 Uiso 0.669(5) 1 calc R U P A 1
C8_1 C 0.7241(5) 0.9698(8) 0.2884(4) 0.0409(17) Uani 0.669(5) 1 d . U P A 1
H8A_1 H 0.741686 1.023154 0.256456 0.061 Uiso 0.669(5) 1 calc R U P A 1
H8B_1 H 0.752917 0.988305 0.331185 0.061 Uiso 0.669(5) 1 calc R U P A 1
H8C_1 H 0.667855 0.981369 0.288443 0.061 Uiso 0.669(5) 1 calc R U P A 1
C9_1 C 0.7013(4) 0.8085(7) 0.2051(3) 0.0253(14) Uani 0.669(5) 1 d . U P A 1
H9A_1 H 0.722704 0.859951 0.174269 0.038 Uiso 0.669(5) 1 calc R U P A 1
H9B_1 H 0.644758 0.822449 0.201725 0.038 Uiso 0.669(5) 1 calc R U P A 1
H9C_1 H 0.710763 0.724427 0.195496 0.038 Uiso 0.669(5) 1 calc R U P A 1
Si1_11 Si 0.62673(19) 0.6611(4) 0.32116(19) 0.0262(13) Uani 0.331(5) 1 d D U P
A 2
N2_11 N 0.7183(2) 0.7291(6) 0.3191(7) 0.0290(13) Uani 0.331(5) 1 d D U P A 2
C3_11 C 0.7715(9) 0.7004(17) 0.3730(8) 0.0317(16) Uani 0.331(5) 1 d . U P A 2
H3_11 H 0.822515 0.734157 0.381653 0.038 Uiso 0.331(5) 1 calc R U P A 2
C4_11 C 0.7450(9) 0.6219(17) 0.4113(8) 0.0324(16) Uani 0.331(5) 1 d . U P A 2
H4_11 H 0.775664 0.594683 0.450027 0.039 Uiso 0.331(5) 1 calc R U P A 2
N5_11 N 0.6672(6) 0.5807(5) 0.3904(2) 0.0288(15) Uani 0.331(5) 1 d D U P A 2
C6_11 C 0.746(2) 0.825(4) 0.2772(18) 0.0323(17) Uani 0.331(5) 1 d . U P A 2
C7_11 C 0.8006(10) 0.9139(16) 0.3087(8) 0.039(3) Uani 0.331(5) 1 d . U P A 2
H7A_11 H 0.799678 0.984806 0.281138 0.059 Uiso 0.331(5) 1 calc R U P A 2
H7B_11 H 0.853691 0.880272 0.316134 0.059 Uiso 0.331(5) 1 calc R U P A 2
H7C_11 H 0.785254 0.936571 0.350041 0.059 Uiso 0.331(5) 1 calc R U P A 2
C8_11 C 0.7826(10) 0.7506(17) 0.2248(8) 0.039(2) Uani 0.331(5) 1 d . U P A 2
H8A_11 H 0.802792 0.805866 0.195103 0.059 Uiso 0.331(5) 1 calc R U P A 2
H8B_11 H 0.742176 0.699437 0.200740 0.059 Uiso 0.331(5) 1 calc R U P A 2
H8C_11 H 0.825568 0.700589 0.246241 0.059 Uiso 0.331(5) 1 calc R U P A 2
C9_11 C 0.6759(9) 0.8924(16) 0.2346(8) 0.038(3) Uani 0.331(5) 1 d . U P A 2
H9A_11 H 0.696846 0.947829 0.205328 0.057 Uiso 0.331(5) 1 calc R U P A 2
H9B_11 H 0.645939 0.937326 0.262556 0.057 Uiso 0.331(5) 1 calc R U P A 2
H9C_11 H 0.641551 0.833975 0.209373 0.057 Uiso 0.331(5) 1 calc R U P A 2
N1_2 N 0.5056(9) 0.9856(16) 0.3083(4) 0.0228(13) Uani 0.713(8) 1 d D U P A 1
C2_2 C 0.5116(4) 0.9872(7) 0.3804(4) 0.0269(13) Uani 0.713(8) 1 d D U P A 1
C3_2 C 0.4987(5) 0.8631(6) 0.4065(3) 0.0336(15) Uani 0.713(8) 1 d D U P A 1
H3A_2 H 0.510317 0.864359 0.453616 0.050 Uiso 0.713(8) 1 calc R U P A 1
H3B_2 H 0.533549 0.805904 0.389660 0.050 Uiso 0.713(8) 1 calc R U P A 1
H3C_2 H 0.444096 0.839067 0.392939 0.050 Uiso 0.713(8) 1 calc R U P A 1
C4_2 C 0.4475(5) 1.0699(8) 0.3992(3) 0.0397(18) Uani 0.713(8) 1 d D U P A 1
H4A_2 H 0.442464 1.056534 0.444488 0.060 Uiso 0.713(8) 1 calc R U P A 1
H4B_2 H 0.397403 1.052098 0.371998 0.060 Uiso 0.713(8) 1 calc R U P A 1
H4C_2 H 0.461704 1.153555 0.393124 0.060 Uiso 0.713(8) 1 calc R U P A 1
C5_2 C 0.5926(5) 1.0315(9) 0.4093(5) 0.0394(19) Uani 0.713(8) 1 d D U P A 1
H5A_2 H 0.595949 1.038425 0.456127 0.059 Uiso 0.713(8) 1 calc R U P A 1
H5B_2 H 0.602048 1.109982 0.391117 0.059 Uiso 0.713(8) 1 calc R U P A 1
H5C_2 H 0.632226 0.974552 0.399276 0.059 Uiso 0.713(8) 1 calc R U P A 1
N1_22 N 0.513(2) 0.984(4) 0.3125(9) 0.025(2) Uani 0.287(8) 1 d D U P A 2
C2_22 C 0.5322(11) 0.9770(16) 0.3849(10) 0.0276(17) Uani 0.287(8) 1 d D U P A 2
C3_22 C 0.5748(10) 0.8617(14) 0.4073(8) 0.030(3) Uani 0.287(8) 1 d D U P A 2
H3A_22 H 0.575728 0.852022 0.453719 0.046 Uiso 0.287(8) 1 calc R U P A 2
H3B_22 H 0.628686 0.865344 0.398016 0.046 Uiso 0.287(8) 1 calc R U P A 2
H3C_22 H 0.547582 0.793590 0.384463 0.046 Uiso 0.287(8) 1 calc R U P A 2
C4_22 C 0.4536(9) 0.9800(18) 0.4101(8) 0.033(3) Uani 0.287(8) 1 d D U P A 2
H4A_22 H 0.462973 0.987874 0.457071 0.050 Uiso 0.287(8) 1 calc R U P A 2
H4B_22 H 0.424840 0.905667 0.398063 0.050 Uiso 0.287(8) 1 calc R U P A 2
H4C_22 H 0.422687 1.048373 0.391145 0.050 Uiso 0.287(8) 1 calc R U P A 2
C5_22 C 0.5847(12) 1.0806(16) 0.4105(11) 0.029(3) Uani 0.287(8) 1 d D U P A 2
H5A_22 H 0.610159 1.062519 0.454454 0.043 Uiso 0.287(8) 1 calc R U P A 2
H5B_22 H 0.553082 1.153444 0.410885 0.043 Uiso 0.287(8) 1 calc R U P A 2
H5C_22 H 0.624686 1.092844 0.382823 0.043 Uiso 0.287(8) 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
Mo01 C0 1.971(6) . ?
Mo01 C00D 2.027(5) . ?
Mo01 C00D 2.027(5) 2_655 ?
Mo01 Si1_11 2.455(3) . ?
Mo01 Si1_1 2.4705(19) . ?
Mo01 Si1_1 2.4705(19) 2_655 ?
Mo01 Si02 2.5189(18) . ?
C0 O8 1.150(8) . ?
Si02 N1_2 1.730(15) . ?
Si02 N1_2 1.730(15) 2_655 ?
Si02 N1_22 1.78(4) 2_655 ?
Si02 N1_22 1.78(4) . ?
O005 C00D 1.153(6) . ?
C009 C009 1.340(10) 2_655 ?
C009 N1_2 1.378(17) . ?
C009 N1_22 1.43(4) . ?
C009 H1 0.89(6) . ?
C00E C00F 1.517(8) . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00C 0.9800 . ?
C00F N5_11 1.414(9) . ?
C00F C00G 1.519(8) . ?
C00F C00N 1.533(8) . ?
C00F N5_1 1.539(7) . ?
C00G H00D 0.9800 . ?
C00G H00E 0.9800 . ?
C00G H00F 0.9800 . ?
C00N H00G 0.9800 . ?
C00N H00H 0.9800 . ?
C00N H00I 0.9800 . ?
Si1_1 N2_1 1.76000(11) . ?
Si1_1 N5_1 1.76000(11) . ?
N2_1 C3_1 1.390(10) . ?
N2_1 C6_1 1.505(18) . ?
C3_1 C4_1 1.344(12) . ?
C3_1 H3_1 0.9500 . ?
C4_1 N5_1 1.421(10) . ?
C4_1 H4_1 0.9500 . ?
C6_1 C9_1 1.474(19) . ?
C6_1 C7_1 1.56(2) . ?
C6_1 C8_1 1.56(2) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
Si1_11 N2_11 1.76000(12) . ?
Si1_11 N5_11 1.76000(11) . ?
N2_11 C3_11 1.380(19) . ?
N2_11 C6_11 1.51(4) . ?
C3_11 C4_11 1.32(2) . ?
C3_11 H3_11 0.9500 . ?
C4_11 N5_11 1.423(17) . ?
C4_11 H4_11 0.9500 . ?
C6_11 C7_11 1.46(4) . ?
C6_11 C9_11 1.58(4) . ?
C6_11 C8_11 1.59(5) . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
N1_2 C2_2 1.504(8) . ?
C2_2 C3_2 1.519(10) . ?
C2_2 C5_2 1.519(10) . ?
C2_2 C4_2 1.539(10) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
N1_22 C2_22 1.509(15) . ?
C2_22 C5_22 1.517(16) . ?
C2_22 C3_22 1.521(16) . ?
C2_22 C4_22 1.531(17) . ?
C3_22 H3A_22 0.9800 . ?
C3_22 H3B_22 0.9800 . ?
C3_22 H3C_22 0.9800 . ?
C4_22 H4A_22 0.9800 . ?
C4_22 H4B_22 0.9800 . ?
C4_22 H4C_22 0.9800 . ?
C5_22 H5A_22 0.9800 . ?
C5_22 H5B_22 0.9800 . ?
C5_22 H5C_22 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
C0 Mo01 C00D 84.74(16) . . ?
C0 Mo01 C00D 84.74(16) . 2_655 ?
C00D Mo01 C00D 169.5(3) . 2_655 ?
C0 Mo01 Si1_11 93.02(11) . . ?
C00D Mo01 Si1_11 89.94(16) . . ?
C00D Mo01 Si1_11 90.62(16) 2_655 . ?
C0 Mo01 Si1_1 93.65(6) . . ?
C00D Mo01 Si1_1 88.15(14) . . ?
C00D Mo01 Si1_1 92.52(14) 2_655 . ?
C0 Mo01 Si1_1 93.65(6) . 2_655 ?
C00D Mo01 Si1_1 92.52(14) . 2_655 ?
C00D Mo01 Si1_1 88.15(14) 2_655 2_655 ?
Si1_1 Mo01 Si1_1 172.69(12) . 2_655 ?
C0 Mo01 Si02 180.0 . . ?
C00D Mo01 Si02 95.26(16) . . ?
C00D Mo01 Si02 95.26(16) 2_655 . ?
Si1_11 Mo01 Si02 86.98(11) . . ?
Si1_1 Mo01 Si02 86.35(6) . . ?
Si1_1 Mo01 Si02 86.35(6) 2_655 . ?
O8 C0 Mo01 180.0 . . ?
N1_2 Si02 N1_2 89.1(9) . 2_655 ?
N1_2 Si02 N1_22 91.3(8) . 2_655 ?
N1_2 Si02 N1_22 4.5(16) 2_655 2_655 ?
N1_22 Si02 N1_22 94(2) 2_655 . ?
N1_2 Si02 Mo01 135.5(4) . . ?
N1_2 Si02 Mo01 135.5(4) 2_655 . ?
N1_22 Si02 Mo01 133.1(11) 2_655 . ?
N1_22 Si02 Mo01 133.1(11) . . ?
C009 C009 N1_2 113.2(5) 2_655 . ?
C009 C009 N1_22 115.8(11) 2_655 . ?
C009 C009 H1 128(4) 2_655 . ?
N1_2 C009 H1 118(4) . . ?
N1_22 C009 H1 115(4) . . ?
O005 C00D Mo01 172.9(5) . . ?
C00F C00E H00A 109.5 . . ?
C00F C00E H00B 109.5 . . ?
H00A C00E H00B 109.5 . . ?
C00F C00E H00C 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
N5_11 C00F C00E 102.7(5) . . ?
N5_11 C00F C00G 120.0(5) . . ?
C00E C00F C00G 110.3(4) . . ?
N5_11 C00F C00N 107.4(6) . . ?
C00E C00F C00N 107.5(6) . . ?
C00G C00F C00N 108.4(5) . . ?
C00E C00F N5_1 113.2(4) . . ?
C00G C00F N5_1 105.2(5) . . ?
C00N C00F N5_1 112.2(5) . . ?
C00F C00G H00D 109.5 . . ?
C00F C00G H00E 109.5 . . ?
H00D C00G H00E 109.5 . . ?
C00F C00G H00F 109.5 . . ?
H00D C00G H00F 109.5 . . ?
H00E C00G H00F 109.5 . . ?
C00F C00N H00G 109.5 . . ?
C00F C00N H00H 109.5 . . ?
H00G C00N H00H 109.5 . . ?
C00F C00N H00I 109.5 . . ?
H00G C00N H00I 109.5 . . ?
H00H C00N H00I 109.5 . . ?
N2_1 Si1_1 N5_1 90.0(3) . . ?
N2_1 Si1_1 Mo01 133.8(2) . . ?
N5_1 Si1_1 Mo01 133.2(2) . . ?
C3_1 N2_1 C6_1 116.3(8) . . ?
C3_1 N2_1 Si1_1 111.0(5) . . ?
C6_1 N2_1 Si1_1 132.7(8) . . ?
C4_1 C3_1 N2_1 114.5(7) . . ?
C4_1 C3_1 H3_1 122.8 . . ?
N2_1 C3_1 H3_1 122.8 . . ?
C3_1 C4_1 N5_1 113.6(7) . . ?
C3_1 C4_1 H4_1 123.2 . . ?
N5_1 C4_1 H4_1 123.2 . . ?
C4_1 N5_1 C00F 118.4(4) . . ?
C4_1 N5_1 Si1_1 110.1(5) . . ?
C00F N5_1 Si1_1 131.4(4) . . ?
C9_1 C6_1 N2_1 112.9(13) . . ?
C9_1 C6_1 C7_1 109.3(14) . . ?
N2_1 C6_1 C7_1 110.1(9) . . ?
C9_1 C6_1 C8_1 110.8(10) . . ?
N2_1 C6_1 C8_1 105.1(13) . . ?
C7_1 C6_1 C8_1 108.6(13) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
N2_11 Si1_11 N5_11 89.8(5) . . ?
N2_11 Si1_11 Mo01 136.6(4) . . ?
N5_11 Si1_11 Mo01 132.8(4) . . ?
C3_11 N2_11 C6_11 114.3(15) . . ?
C3_11 N2_11 Si1_11 111.5(9) . . ?
C6_11 N2_11 Si1_11 133.4(15) . . ?
C4_11 C3_11 N2_11 113.9(13) . . ?
C4_11 C3_11 H3_11 123.1 . . ?
N2_11 C3_11 H3_11 123.1 . . ?
C3_11 C4_11 N5_11 115.3(13) . . ?
C3_11 C4_11 H4_11 122.4 . . ?
N5_11 C4_11 H4_11 122.4 . . ?
C00F N5_11 C4_11 112.2(7) . . ?
C00F N5_11 Si1_11 135.5(8) . . ?
C4_11 N5_11 Si1_11 109.0(8) . . ?
C7_11 C6_11 N2_11 117(2) . . ?
C7_11 C6_11 C9_11 108(3) . . ?
N2_11 C6_11 C9_11 113(3) . . ?
C7_11 C6_11 C8_11 112(3) . . ?
N2_11 C6_11 C8_11 104(3) . . ?
C9_11 C6_11 C8_11 102(2) . . ?
C6_11 C7_11 H7A_11 109.5 . . ?
C6_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C6_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
C6_11 C8_11 H8A_11 109.5 . . ?
C6_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C6_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C6_11 C9_11 H9A_11 109.5 . . ?
C6_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
C6_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C009 N1_2 C2_2 112.5(11) . . ?
C009 N1_2 Si02 112.3(5) . . ?
C2_2 N1_2 Si02 135.2(11) . . ?
N1_2 C2_2 C3_2 111.2(8) . . ?
N1_2 C2_2 C5_2 108.8(8) . . ?
C3_2 C2_2 C5_2 109.2(7) . . ?
N1_2 C2_2 C4_2 109.0(8) . . ?
C3_2 C2_2 C4_2 107.7(6) . . ?
C5_2 C2_2 C4_2 110.9(7) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C009 N1_22 C2_22 119(3) . . ?
C009 N1_22 Si02 107.0(11) . . ?
C2_22 N1_22 Si02 134(3) . . ?
N1_22 C2_22 C5_22 110.1(18) . . ?
N1_22 C2_22 C3_22 112.0(18) . . ?
C5_22 C2_22 C3_22 107.6(15) . . ?
N1_22 C2_22 C4_22 106.3(17) . . ?
C5_22 C2_22 C4_22 111.9(15) . . ?
C3_22 C2_22 C4_22 109.0(14) . . ?
C2_22 C3_22 H3A_22 109.5 . . ?
C2_22 C3_22 H3B_22 109.5 . . ?
H3A_22 C3_22 H3B_22 109.5 . . ?
C2_22 C3_22 H3C_22 109.5 . . ?
H3A_22 C3_22 H3C_22 109.5 . . ?
H3B_22 C3_22 H3C_22 109.5 . . ?
C2_22 C4_22 H4A_22 109.5 . . ?
C2_22 C4_22 H4B_22 109.5 . . ?
H4A_22 C4_22 H4B_22 109.5 . . ?
C2_22 C4_22 H4C_22 109.5 . . ?
H4A_22 C4_22 H4C_22 109.5 . . ?
H4B_22 C4_22 H4C_22 109.5 . . ?
C2_22 C5_22 H5A_22 109.5 . . ?
C2_22 C5_22 H5B_22 109.5 . . ?
H5A_22 C5_22 H5B_22 109.5 . . ?
C2_22 C5_22 H5C_22 109.5 . . ?
H5A_22 C5_22 H5C_22 109.5 . . ?
H5B_22 C5_22 H5C_22 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5_1 Si1_1 N2_1 C3_1 -7.9(6) . . . . ?
Mo01 Si1_1 N2_1 C3_1 153.7(5) . . . . ?
N5_1 Si1_1 N2_1 C6_1 168.4(11) . . . . ?
Mo01 Si1_1 N2_1 C6_1 -30.0(12) . . . . ?
C6_1 N2_1 C3_1 C4_1 -171.0(11) . . . . ?
Si1_1 N2_1 C3_1 C4_1 6.0(10) . . . . ?
N2_1 C3_1 C4_1 N5_1 0.2(13) . . . . ?
C3_1 C4_1 N5_1 C00F 177.1(7) . . . . ?
C3_1 C4_1 N5_1 Si1_1 -6.3(10) . . . . ?
C00E C00F N5_1 C4_1 -166.7(6) . . . . ?
C00G C00F N5_1 C4_1 72.7(7) . . . . ?
C00N C00F N5_1 C4_1 -44.9(9) . . . . ?
C00E C00F N5_1 Si1_1 17.5(8) . . . . ?
C00G C00F N5_1 Si1_1 -103.0(6) . . . . ?
C00N C00F N5_1 Si1_1 139.4(6) . . . . ?
N2_1 Si1_1 N5_1 C4_1 7.9(6) . . . . ?
Mo01 Si1_1 N5_1 C4_1 -153.9(5) . . . . ?
N2_1 Si1_1 N5_1 C00F -176.0(6) . . . . ?
Mo01 Si1_1 N5_1 C00F 22.2(8) . . . . ?
C3_1 N2_1 C6_1 C9_1 167.7(10) . . . . ?
Si1_1 N2_1 C6_1 C9_1 -8.5(19) . . . . ?
C3_1 N2_1 C6_1 C7_1 45.3(16) . . . . ?
Si1_1 N2_1 C6_1 C7_1 -130.9(9) . . . . ?
C3_1 N2_1 C6_1 C8_1 -71.5(12) . . . . ?
Si1_1 N2_1 C6_1 C8_1 112.3(11) . . . . ?
N5_11 Si1_11 N2_11 C3_11 -6.8(11) . . . . ?
Mo01 Si1_11 N2_11 C3_11 -177.2(9) . . . . ?
N5_11 Si1_11 N2_11 C6_11 -176(3) . . . . ?
Mo01 Si1_11 N2_11 C6_11 14(3) . . . . ?
C6_11 N2_11 C3_11 C4_11 176(2) . . . . ?
Si1_11 N2_11 C3_11 C4_11 5.1(19) . . . . ?
N2_11 C3_11 C4_11 N5_11 0(2) . . . . ?
C00E C00F N5_11 C4_11 -149.1(10) . . . . ?
C00G C00F N5_11 C4_11 88.1(11) . . . . ?
C00N C00F N5_11 C4_11 -36.0(11) . . . . ?
C00E C00F N5_11 Si1_11 54.5(8) . . . . ?
C00G C00F N5_11 Si1_11 -68.2(9) . . . . ?
C00N C00F N5_11 Si1_11 167.6(6) . . . . ?
C3_11 C4_11 N5_11 C00F -168.1(14) . . . . ?
C3_11 C4_11 N5_11 Si1_11 -5.4(19) . . . . ?
N2_11 Si1_11 N5_11 C00F 163.6(8) . . . . ?
Mo01 Si1_11 N5_11 C00F -25.4(10) . . . . ?
N2_11 Si1_11 N5_11 C4_11 6.7(10) . . . . ?
Mo01 Si1_11 N5_11 C4_11 177.7(9) . . . . ?
C3_11 N2_11 C6_11 C7_11 -30(4) . . . . ?
Si1_11 N2_11 C6_11 C7_11 139(2) . . . . ?
C3_11 N2_11 C6_11 C9_11 -156(2) . . . . ?
Si1_11 N2_11 C6_11 C9_11 12(4) . . . . ?
C3_11 N2_11 C6_11 C8_11 94(2) . . . . ?
Si1_11 N2_11 C6_11 C8_11 -97(2) . . . . ?
C009 C009 N1_2 C2_2 -178.1(8) 2_655 . . . ?
C009 C009 N1_2 Si02 1.7(13) 2_655 . . . ?
N1_2 Si02 N1_2 C009 -0.6(4) 2_655 . . . ?
Mo01 Si02 N1_2 C009 179.4(4) . . . . ?
N1_2 Si02 N1_2 C2_2 179.2(18) 2_655 . . . ?
Mo01 Si02 N1_2 C2_2 -0.8(18) . . . . ?
C009 N1_2 C2_2 C3_2 169.9(9) . . . . ?
Si02 N1_2 C2_2 C3_2 -9.9(16) . . . . ?
C009 N1_2 C2_2 C5_2 -69.8(12) . . . . ?
Si02 N1_2 C2_2 C5_2 110.4(13) . . . . ?
C009 N1_2 C2_2 C4_2 51.3(12) . . . . ?
Si02 N1_2 C2_2 C4_2 -128.5(12) . . . . ?
C009 C009 N1_22 C2_22 172.5(19) 2_655 . . . ?
C009 C009 N1_22 Si02 -6(3) 2_655 . . . ?
N1_22 Si02 N1_22 C009 2.1(9) 2_655 . . . ?
Mo01 Si02 N1_22 C009 -177.9(9) . . . . ?
N1_22 Si02 N1_22 C2_22 -176(4) 2_655 . . . ?
Mo01 Si02 N1_22 C2_22 4(4) . . . . ?
C009 N1_22 C2_22 C5_22 -35(3) . . . . ?
Si02 N1_22 C2_22 C5_22 144(3) . . . . ?
C009 N1_22 C2_22 C3_22 -154(2) . . . . ?
Si02 N1_22 C2_22 C3_22 24(4) . . . . ?
C009 N1_22 C2_22 C4_22 87(3) . . . . ?
Si02 N1_22 C2_22 C4_22 -95(3) . . . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.102

