# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ga_chs1
_database_code_depnum_ccdc_archive 'CCDC 1850233'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01

_audit_block_code                ga_chs1
_audit_block_refno               2992
_audit_block_usercomment         'chs53, irregular, bronze'


_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H34 Cl Cr N3 O2'
_chemical_formula_sum            'C22 H34 Cl Cr N3 O2'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         459.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            bronze
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C22 H34 Cl Cr N3 O2'
_chemical_oxdiff_usercomment     'chs53, irregular, bronze'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;

_cell_length_a                   9.01882(13)
_cell_length_b                   13.64803(16)
_cell_length_c                   19.2371(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2367.88(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48262
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      31.5770
_cell_measurement_theta_min      2.5890
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.116
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 1 10 0.0481
-3 -4 26 0.0831
-4 -18 -1 0.0557
-6 16 -7 0.0653
9 -14 1 0.0502
-12 0 -10 0.0730
3 4 -26 0.0831
-6 17 2 0.0580
-6 1 24 0.0832
8 -7 -19 0.0730
13 2 0 0.0497
2 10 22 0.0987
-13 -3 0 0.0729
5 18 2 0.0794
-9 14 -1 0.0502
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.100
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.0138 0.9984 10.0069 0.7827 0.1457 0.6310
-3.0007 -4.0023 26.0266 -0.2735 0.9187 0.3175
-4.0045 -18.0186 -0.9949 -0.8356 -0.1674 0.5024
-6.0070 16.0187 -7.0102 0.1457 0.0444 -0.9791
9.0096 -14.0176 1.0032 0.0939 -0.2856 0.9706
-12.0138 0.0026 -10.0072 -0.7500 -0.1344 -0.6698
3.0007 4.0023 -26.0266 0.2735 -0.9187 -0.3175
-6.0061 17.0202 1.9981 0.1926 0.3708 -0.9138
-6.0040 1.0038 24.0239 -0.2965 0.9593 -0.0382
8.0066 -7.0106 -19.0177 0.2303 -0.8883 0.4213
13.0139 1.9988 -0.0032 0.8609 -0.2110 0.5227
2.0044 10.0114 22.0177 0.4844 0.8477 -0.0413
-13.0139 -2.9999 0.0035 -0.8936 0.1996 -0.4839
5.0057 18.0184 1.9957 0.8984 0.1844 -0.4447
-9.0096 14.0176 -1.0032 -0.0939 0.2856 -0.9706

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            193770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.365
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  57.00   0.50   10.00    --   26.87 -77.00  90.00  200
  2  ω    -20.00  69.00   0.50   10.00    --   26.87 -99.00 -90.00  178
  3  ω    -42.00  48.00   0.50   10.00    --   26.87 -57.00 -30.00  180
  4  ω      6.00  96.00   0.50   10.00    --   26.87  57.00 -60.00  180
  5  ω    -42.00  48.00   0.50   10.00    --   26.87 -57.00 150.00  180
  6  ω     -3.00  97.00   0.50   10.00    --   26.87  77.00  30.00  200
  7  ω     -3.00  97.00   0.50   10.00    --   26.87  77.00-180.00  200
  8  ω      6.00  96.00   0.50   10.00    --   26.87  57.00 120.00  180
  9  ω      6.00  96.00   0.50   10.00    --   26.87  57.00   0.00  180
 10  ω    -20.00  69.00   0.50   10.00    --   26.87 -99.00 -60.00  178
 11  ω     -3.00  97.00   0.50   10.00    --   26.87  77.00-120.00  200
 12  ω    -19.00  69.00   0.50   10.00    --   26.87-100.00-145.00  176
 13  ω      1.00  99.00   0.50   10.00    --   26.87  38.00 150.00  196
 14  ω    -20.00  69.00   0.50   10.00    --   26.87 -99.00  60.00  178
 15  ω      1.00  99.00   0.50   10.00    --   26.87  38.00   0.00  196
 16  ω     -3.00  97.00   0.50   10.00    --   26.87  77.00 -90.00  200
 17  ω    -20.00  69.00   0.50   10.00    --   26.87 -99.00-180.00  178
 18  ω    -20.00  69.00   0.50   10.00    --   26.87 -99.00 -30.00  178
 19  ω      6.00  96.00   0.50   10.00    --   26.87  57.00-150.00  180
 20  ω     -3.00  97.00   0.50   10.00    --   26.87  77.00 150.00  200
 21  φ      0.00 120.00   0.50   10.00  26.87  26.87  40.00    --   240
 22  φ      0.00 120.00   0.50   10.00  26.87  26.87 -60.00    --   240
 23  φ      0.00 120.00   0.50   10.00  26.87  26.87  60.00    --   240
 24  φ    120.00 240.00   0.50   10.00  26.87  26.87 -40.00    --   240
 25  φ    120.00 240.00   0.50   10.00  26.87  26.87  40.00    --   240
 26  φ      0.00 120.00   0.50   10.00  26.87  26.87 -40.00    --   240
 27  φ    120.00 240.00   0.50   10.00  26.87  26.87  60.00    --   240
 28  φ    240.00 360.00   0.50   10.00  26.87  26.87 -40.00    --   240
 29  φ    240.00 360.00   0.50   10.00  26.87  26.87  40.00    --   240
 30  φ    240.00 360.00   0.50   10.00  26.87  26.87 -60.00    --   240
 31  φ    240.00 360.00   0.50   10.00  26.87  26.87  60.00    --   240
 32  φ    120.00 240.00   0.50   10.00  26.87  26.87 -60.00    --   240
 33  ω     -3.00  22.00   0.50   10.00    --   26.87  77.00-150.00   50
 34  ω     -3.00  97.00   0.50   10.00    --   26.87  77.00-180.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0611260000
_diffrn_orient_matrix_UB_12      0.0327039000
_diffrn_orient_matrix_UB_13      0.0015677000
_diffrn_orient_matrix_UB_21      -0.0179456000
_diffrn_orient_matrix_UB_22      0.0113454000
_diffrn_orient_matrix_UB_23      0.0349735000
_diffrn_orient_matrix_UB_31      0.0461208000
_diffrn_orient_matrix_UB_32      -0.0387730000
_diffrn_orient_matrix_UB_33      0.0115554000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                7583
_reflns_number_total             8348
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2017/1
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 3048 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C13(H13), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cr Cr -0.37265(4) -0.58481(2) -0.35684(2) 0.01987(8) Uani 1 1 d . . . . .
Cl Cl -0.32840(8) -0.73562(4) -0.40974(3) 0.03365(14) Uani 1 1 d . . . . .
O1 O -0.3203(2) -0.63543(12) -0.14108(9) 0.0301(3) Uani 1 1 d . . . . .
O2 O -0.4866(2) -0.41119(15) -0.53131(9) 0.0372(4) Uani 1 1 d . . . . .
N1 N -0.3165(2) -0.63059(13) -0.25749(9) 0.0209(3) Uani 1 1 d . . . . .
N2 N -0.3792(2) -0.44787(12) -0.31790(9) 0.0198(3) Uani 1 1 d . . . . .
N3 N -0.4586(2) -0.52516(15) -0.44774(10) 0.0246(4) Uani 1 1 d . . . . .
C1 C -0.2426(2) -0.72520(15) -0.24046(11) 0.0218(4) Uani 1 1 d . . . . .
H1 H -0.297611 -0.780023 -0.263339 0.026 Uiso 1 1 calc R . . . .
C2 C -0.2636(3) -0.73199(18) -0.16128(13) 0.0303(5) Uani 1 1 d . . . . .
H2A H -0.335468 -0.784119 -0.149244 0.036 Uiso 1 1 calc R . . . .
H2B H -0.168197 -0.745986 -0.137835 0.036 Uiso 1 1 calc R . . . .
C3 C -0.3510(2) -0.58709(16) -0.20052(10) 0.0231(4) Uani 1 1 d . . . . .
C4 C -0.4288(3) -0.48906(16) -0.19108(12) 0.0271(5) Uani 1 1 d . . . . .
C5 C -0.3948(2) -0.41877(15) -0.24974(10) 0.0194(3) Uani 1 1 d . . . . .
C6 C -0.3910(3) -0.31753(16) -0.24512(12) 0.0247(4) Uani 1 1 d . . . . .
H6 H -0.400990 -0.279193 -0.204168 0.030 Uiso 1 1 calc R . . . .
C7 C -0.3693(3) -0.28266(15) -0.31360(12) 0.0267(4) Uani 1 1 d . . . . .
H7 H -0.360941 -0.216085 -0.327472 0.032 Uiso 1 1 calc R . . . .
C8 C -0.3626(2) -0.36365(14) -0.35645(11) 0.0208(3) Uani 1 1 d . . . . .
C9 C -0.3282(3) -0.36588(17) -0.43367(12) 0.0257(4) Uani 1 1 d . . . . .
C10 C -0.4284(3) -0.43853(18) -0.46987(12) 0.0263(4) Uani 1 1 d . . . . .
C11 C -0.5607(4) -0.4979(2) -0.55895(15) 0.0424(7) Uani 1 1 d . . . . .
H11A H -0.503317 -0.526585 -0.597816 0.051 Uiso 1 1 calc R . . . .
H11B H -0.661519 -0.481538 -0.575707 0.051 Uiso 1 1 calc R . . . .
C12 C -0.5681(3) -0.56971(18) -0.49690(13) 0.0307(5) Uani 1 1 d . . . . .
H12 H -0.533602 -0.636173 -0.511637 0.037 Uiso 1 1 calc R . . . .
C13 C -0.7220(3) -0.57682(19) -0.46381(14) 0.0333(5) Uani 1 1 d . . . . .
H13 H -0.793173 -0.594328 -0.501672 0.040 Uiso 1 1 calc R . . . .
C14 C -0.7302(4) -0.6577(2) -0.40960(17) 0.0436(7) Uani 1 1 d . . . . .
H14A H -0.691369 -0.718685 -0.429352 0.065 Uiso 1 1 calc GR . . . .
H14B H -0.833592 -0.667286 -0.395515 0.065 Uiso 1 1 calc GR . . . .
H14C H -0.670895 -0.639160 -0.368977 0.065 Uiso 1 1 calc GR . . . .
C15 C -0.7747(3) -0.4797(2) -0.4324(2) 0.0487(8) Uani 1 1 d . . . . .
H15A H -0.704729 -0.458555 -0.396381 0.073 Uiso 1 1 calc GR . . . .
H15B H -0.873099 -0.488628 -0.411695 0.073 Uiso 1 1 calc GR . . . .
H15C H -0.780007 -0.429756 -0.468890 0.073 Uiso 1 1 calc GR . . . .
C16 C -0.0814(3) -0.72633(17) -0.26487(13) 0.0265(4) Uani 1 1 d . . . . .
H16 H -0.081446 -0.713041 -0.315993 0.032 Uiso 1 1 calc R . . . .
C17 C -0.0180(3) -0.8297(2) -0.25402(18) 0.0387(6) Uani 1 1 d . . . . .
H17A H -0.017089 -0.845210 -0.204276 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.083454 -0.832433 -0.272220 0.058 Uiso 1 1 calc GR . . . .
H17C H -0.079778 -0.877511 -0.278650 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.0148(3) -0.6476(2) -0.23026(18) 0.0394(6) Uani 1 1 d . . . . .
H18A H -0.030168 -0.583049 -0.237566 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.114253 -0.648578 -0.250787 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.021864 -0.660839 -0.180298 0.059 Uiso 1 1 calc GR . . . .
C19 C -0.5975(3) -0.51011(19) -0.18969(19) 0.0458(8) Uani 1 1 d . . . . .
H19A H -0.627736 -0.539136 -0.234076 0.069 Uiso 1 1 calc GR . . . .
H19B H -0.651625 -0.448719 -0.182305 0.069 Uiso 1 1 calc GR . . . .
H19C H -0.619906 -0.555782 -0.151810 0.069 Uiso 1 1 calc GR . . . .
C20 C -0.3836(5) -0.4431(2) -0.12129(14) 0.0532(10) Uani 1 1 d . . . . .
H20A H -0.410896 -0.487429 -0.083297 0.080 Uiso 1 1 calc GR . . . .
H20B H -0.434894 -0.380390 -0.115344 0.080 Uiso 1 1 calc GR . . . .
H20C H -0.276192 -0.432286 -0.120737 0.080 Uiso 1 1 calc GR . . . .
C21 C -0.3456(4) -0.2632(2) -0.46478(14) 0.0391(6) Uani 1 1 d . . . . .
H21A H -0.447780 -0.240583 -0.458096 0.059 Uiso 1 1 calc GR . . . .
H21B H -0.323001 -0.265321 -0.514579 0.059 Uiso 1 1 calc GR . . . .
H21C H -0.277277 -0.217980 -0.441552 0.059 Uiso 1 1 calc GR . . . .
C22 C -0.1675(3) -0.4005(2) -0.44563(13) 0.0347(5) Uani 1 1 d . . . . .
H22A H -0.098916 -0.355402 -0.422464 0.052 Uiso 1 1 calc GR . . . .
H22B H -0.146483 -0.401599 -0.495601 0.052 Uiso 1 1 calc GR . . . .
H22C H -0.155071 -0.466492 -0.426430 0.052 Uiso 1 1 calc GR . . . .


_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
Cr Cl 2.3305(6) . ?
Cr N1 2.0735(18) . ?
Cr N2 2.0144(17) . ?
Cr N3 2.079(2) . ?
O1 C2 1.466(3) . ?
O1 C3 1.349(3) . ?
O2 C10 1.346(3) . ?
O2 C11 1.460(4) . ?
N1 C1 1.490(3) . ?
N1 C3 1.285(3) . ?
N2 C5 1.377(2) . ?
N2 C8 1.376(3) . ?
N3 C10 1.286(3) . ?
N3 C12 1.496(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.538(3) . ?
C1 C16 1.527(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(3) . ?
C4 C5 1.513(3) . ?
C4 C19 1.549(4) . ?
C4 C20 1.537(4) . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.414(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 C9 1.518(3) . ?
C9 C10 1.512(3) . ?
C9 C21 1.532(3) . ?
C9 C22 1.541(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.545(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.520(4) . ?
C13 C15 1.533(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.537(4) . ?
C16 C18 1.533(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N1 Cr Cl 95.43(5) . . ?
N1 Cr N3 169.87(8) . . ?
N2 Cr Cl 170.70(6) . . ?
N2 Cr N1 86.79(7) . . ?
N2 Cr N3 86.47(7) . . ?
N3 Cr Cl 92.43(6) . . ?
C3 O1 C2 106.65(17) . . ?
C10 O2 C11 105.9(2) . . ?
C1 N1 Cr 124.96(14) . . ?
C3 N1 Cr 126.02(15) . . ?
C3 N1 C1 108.75(17) . . ?
C5 N2 Cr 128.65(14) . . ?
C8 N2 Cr 124.84(13) . . ?
C8 N2 C5 106.46(16) . . ?
C10 N3 Cr 124.05(16) . . ?
C10 N3 C12 107.7(2) . . ?
C12 N3 Cr 128.21(16) . . ?
N1 C1 H1 109.2 . . ?
N1 C1 C2 102.40(17) . . ?
N1 C1 C16 111.54(18) . . ?
C2 C1 H1 109.2 . . ?
C16 C1 H1 109.2 . . ?
C16 C1 C2 114.91(19) . . ?
O1 C2 C1 104.56(17) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 115.06(18) . . ?
N1 C3 O1 116.58(19) . . ?
N1 C3 C4 128.31(19) . . ?
C3 C4 C19 107.0(2) . . ?
C3 C4 C20 109.9(2) . . ?
C5 C4 C3 112.04(18) . . ?
C5 C4 C19 109.2(2) . . ?
C5 C4 C20 109.8(2) . . ?
C20 C4 C19 108.7(3) . . ?
N2 C5 C4 123.24(18) . . ?
N2 C5 C6 110.26(18) . . ?
C6 C5 C4 126.15(19) . . ?
C5 C6 H6 126.9 . . ?
C5 C6 C7 106.22(19) . . ?
C7 C6 H6 126.9 . . ?
C6 C7 H7 126.5 . . ?
C8 C7 C6 107.03(18) . . ?
C8 C7 H7 126.5 . . ?
N2 C8 C7 110.01(18) . . ?
N2 C8 C9 122.21(18) . . ?
C7 C8 C9 127.56(19) . . ?
C8 C9 C21 110.06(19) . . ?
C8 C9 C22 110.15(19) . . ?
C10 C9 C8 109.98(19) . . ?
C10 C9 C21 111.0(2) . . ?
C10 C9 C22 107.0(2) . . ?
C21 C9 C22 108.6(2) . . ?
O2 C10 C9 117.1(2) . . ?
N3 C10 O2 117.6(2) . . ?
N3 C10 C9 125.2(2) . . ?
O2 C11 H11A 110.8 . . ?
O2 C11 H11B 110.8 . . ?
O2 C11 C12 104.6(2) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
N3 C12 C11 101.7(2) . . ?
N3 C12 H12 110.0 . . ?
N3 C12 C13 111.2(2) . . ?
C11 C12 H12 110.0 . . ?
C13 C12 C11 113.6(2) . . ?
C13 C12 H12 110.0 . . ?
C12 C13 H13 107.1 . . ?
C12 C13 C15 113.0(2) . . ?
C14 C13 C12 112.1(2) . . ?
C14 C13 H13 107.1 . . ?
C14 C13 C15 110.0(3) . . ?
C15 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16 107.5 . . ?
C1 C16 C17 108.8(2) . . ?
C1 C16 C18 113.5(2) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 111.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Cr N1 C1 C2 -166.41(16) . . . . ?
Cr N1 C1 C16 70.2(2) . . . . ?
Cr N1 C3 O1 171.68(16) . . . . ?
Cr N1 C3 C4 -5.4(3) . . . . ?
Cr N2 C5 C4 -7.6(3) . . . . ?
Cr N2 C5 C6 178.84(16) . . . . ?
Cr N2 C8 C7 -178.53(17) . . . . ?
Cr N2 C8 C9 -3.6(3) . . . . ?
Cr N3 C10 O2 176.93(16) . . . . ?
Cr N3 C10 C9 -0.7(3) . . . . ?
Cr N3 C12 C11 -169.56(18) . . . . ?
Cr N3 C12 C13 69.2(3) . . . . ?
O1 C3 C4 C5 152.1(2) . . . . ?
O1 C3 C4 C19 -88.2(3) . . . . ?
O1 C3 C4 C20 29.7(3) . . . . ?
O2 C11 C12 N3 -15.6(3) . . . . ?
O2 C11 C12 C13 104.0(3) . . . . ?
N1 C1 C2 O1 -10.0(2) . . . . ?
N1 C1 C16 C17 -173.0(2) . . . . ?
N1 C1 C16 C18 61.7(3) . . . . ?
N1 C3 C4 C5 -30.8(3) . . . . ?
N1 C3 C4 C19 88.9(3) . . . . ?
N1 C3 C4 C20 -153.2(3) . . . . ?
N2 C5 C6 C7 -1.1(3) . . . . ?
N2 C8 C9 C10 46.6(3) . . . . ?
N2 C8 C9 C21 169.2(2) . . . . ?
N2 C8 C9 C22 -71.1(3) . . . . ?
N3 C12 C13 C14 -73.7(3) . . . . ?
N3 C12 C13 C15 51.2(3) . . . . ?
C1 N1 C3 O1 -2.6(3) . . . . ?
C1 N1 C3 C4 -179.6(2) . . . . ?
C2 O1 C3 N1 -4.4(3) . . . . ?
C2 O1 C3 C4 173.0(2) . . . . ?
C2 C1 C16 C17 71.0(3) . . . . ?
C2 C1 C16 C18 -54.3(3) . . . . ?
C3 O1 C2 C1 9.0(3) . . . . ?
C3 N1 C1 C2 7.9(2) . . . . ?
C3 N1 C1 C16 -115.5(2) . . . . ?
C3 C4 C5 N2 36.9(3) . . . . ?
C3 C4 C5 C6 -150.6(2) . . . . ?
C4 C5 C6 C7 -174.4(2) . . . . ?
C5 N2 C8 C7 -0.7(2) . . . . ?
C5 N2 C8 C9 174.28(19) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 N2 0.0(3) . . . . ?
C6 C7 C8 C9 -174.6(2) . . . . ?
C7 C8 C9 C10 -139.4(2) . . . . ?
C7 C8 C9 C21 -16.8(3) . . . . ?
C7 C8 C9 C22 102.9(3) . . . . ?
C8 N2 C5 C4 174.7(2) . . . . ?
C8 N2 C5 C6 1.1(2) . . . . ?
C8 C9 C10 O2 137.7(2) . . . . ?
C8 C9 C10 N3 -44.6(3) . . . . ?
C10 O2 C11 C12 13.2(3) . . . . ?
C10 N3 C12 C11 13.0(3) . . . . ?
C10 N3 C12 C13 -108.2(2) . . . . ?
C11 O2 C10 N3 -5.3(3) . . . . ?
C11 O2 C10 C9 172.5(2) . . . . ?
C11 C12 C13 C14 172.3(2) . . . . ?
C11 C12 C13 C15 -62.7(3) . . . . ?
C12 N3 C10 O2 -5.5(3) . . . . ?
C12 N3 C10 C9 176.8(2) . . . . ?
C16 C1 C2 O1 111.1(2) . . . . ?
C19 C4 C5 N2 -81.5(3) . . . . ?
C19 C4 C5 C6 91.1(3) . . . . ?
C20 C4 C5 N2 159.4(2) . . . . ?
C20 C4 C5 C6 -28.1(3) . . . . ?
C21 C9 C10 O2 15.6(3) . . . . ?
C21 C9 C10 N3 -166.7(2) . . . . ?
C22 C9 C10 O2 -102.7(2) . . . . ?
C22 C9 C10 N3 75.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_cell_oxdiff_length_a            9.01864(12)
_cell_oxdiff_length_b            13.64648(18)
_cell_oxdiff_length_c            19.2397(2)
_cell_oxdiff_angle_alpha         90.0007(10)
_cell_oxdiff_angle_beta          90.0228(10)
_cell_oxdiff_angle_gamma         90.1013(11)
_cell_oxdiff_volume              2367.88(5)
_cell_oxdiff_measurement_reflns_used 48262
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# 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_ga_chs2
_database_code_depnum_ccdc_archive 'CCDC 1850234'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-02-16

_audit_block_code                ga_chs2
_audit_block_refno               3047
_audit_block_usercomment         'chs59, irregular, yellow'


_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H45 Cr N3 O2 Si'
_chemical_formula_sum            'C26 H45 Cr N3 O2 Si'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         511.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      220(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;

_cell_length_a                   11.7996(7)
_cell_length_b                   14.2516(10)
_cell_length_c                   17.9837(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3024.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    220(1)
_cell_measurement_theta_max      20.5900
_cell_measurement_theta_min      2.5160
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 13 20 0.0565
-1 -13 -20 0.0565
-16 6 -4 0.0818
16 -6 4 0.0818
4 -16 14 0.0221
-4 16 -14 0.0221
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9987 13.0011 19.9975 0.0895 0.4488 0.9165
-0.9987 -13.0011 -19.9975 -0.0895 -0.4488 -0.9165
-16.0005 5.9990 -4.0005 -0.2012 -0.8859 0.4611
16.0005 -5.9990 4.0005 0.2012 0.8859 -0.4611
4.0019 -15.9995 14.0031 0.9147 0.2650 -0.2899
-4.0019 15.9995 -14.0031 -0.9147 -0.2650 0.2899

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38247
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.190
_diffrn_reflns_theta_max         25.190
_diffrn_reflns_theta_min         2.241
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  69.00   0.50   25.00    --   27.02 -99.00  60.00  178
  2  ω    -42.00  48.00   0.50   25.00    --   27.02 -57.00 120.00  180
  3  ω    -36.00  44.00   0.50   25.00    --   27.02 -57.00 -60.00  160
  4  ω     -3.00  97.00   0.50   25.00    --   27.02  77.00-180.00  200
  5  ω     -3.00  97.00   0.50   25.00    --   27.02  77.00 -30.00  200
  6  ω     -3.00  97.00   0.50   25.00    --   27.02  77.00  90.00  200
  7  ω    -20.00   8.00   0.50   25.00    --   27.02 -99.00 -90.00   56
  8  ω     35.00  69.00   0.50   25.00    --   27.02 -99.00 -90.00   68
  9  ω    -42.00  41.00   0.50   25.00    --   27.02 -57.00-150.00  166
 10  ω      7.00  96.00   0.50   25.00    --   27.02  57.00 -90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0074033000
_diffrn_orient_matrix_UB_12      -0.0349146000
_diffrn_orient_matrix_UB_13      0.0275424000
_diffrn_orient_matrix_UB_21      0.0554218000
_diffrn_orient_matrix_UB_22      0.0092535000
_diffrn_orient_matrix_UB_23      0.0136596000
_diffrn_orient_matrix_UB_31      -0.0221722000
_diffrn_orient_matrix_UB_32      0.0341966000
_diffrn_orient_matrix_UB_33      0.0247075000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3677
_reflns_number_total             5422
_reflns_odcompleteness_completeness 59.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/1
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0767P)²+0.2349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C13(H13), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cr Cr 0.67339(9) 0.70329(8) 0.70390(6) 0.0518(3) Uani 1 1 d . . . . .
Si Si 0.9493(2) 0.6110(2) 0.72797(15) 0.0790(8) Uani 1 1 d . . . . .
O1 O 0.7358(5) 0.7922(5) 0.4833(3) 0.0824(17) Uani 1 1 d . . . . .
O2 O 0.4724(5) 0.7309(5) 0.8980(3) 0.0854(19) Uani 1 1 d . . . . .
N1 N 0.7201(5) 0.7187(4) 0.5930(3) 0.0578(16) Uani 1 1 d . . . . .
N2 N 0.5512(5) 0.8021(4) 0.6787(3) 0.0546(14) Uani 1 1 d . . . . .
N3 N 0.6045(5) 0.7085(4) 0.8105(3) 0.0567(14) Uani 1 1 d . . . . .
C1 C 0.7500(8) 0.6433(6) 0.5393(5) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.820469 0.611983 0.555854 0.085 Uiso 1 1 calc R . . . .
C2 C 0.7738(8) 0.6985(7) 0.4686(5) 0.085(3) Uani 1 1 d . . . . .
H2A H 0.854959 0.697970 0.457202 0.102 Uiso 1 1 calc R . . . .
H2B H 0.732404 0.671596 0.426481 0.102 Uiso 1 1 calc R . . . .
C3 C 0.7104(6) 0.7943(7) 0.5567(4) 0.0601(19) Uani 1 1 d . . . . .
C4 C 0.6755(8) 0.8885(5) 0.5887(4) 0.067(2) Uani 1 1 d . . . . .
C5 C 0.5657(7) 0.8776(5) 0.6321(4) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.4745(8) 0.9384(6) 0.6383(5) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.463689 0.994218 0.611393 0.092 Uiso 1 1 calc R . . . .
C7 C 0.4018(8) 0.9016(6) 0.6917(5) 0.081(3) Uani 1 1 d . . . . .
H7 H 0.334004 0.928631 0.708785 0.097 Uiso 1 1 calc R . . . .
C8 C 0.4496(6) 0.8157(6) 0.7154(4) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.4064(6) 0.7434(7) 0.7692(5) 0.077(3) Uani 1 1 d . . . . .
C10 C 0.4999(7) 0.7261(6) 0.8257(5) 0.067(2) Uani 1 1 d . . . . .
C11 C 0.5748(7) 0.7094(8) 0.9396(4) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.569322 0.647497 0.963078 0.095 Uiso 1 1 calc R . . . .
H11B H 0.588776 0.756660 0.978029 0.095 Uiso 1 1 calc R . . . .
C12 C 0.6685(6) 0.7108(5) 0.8806(4) 0.0540(16) Uani 1 1 d . . . . .
H12 H 0.716545 0.654111 0.885106 0.065 Uiso 1 1 calc R . . . .
C13 C 0.7433(6) 0.8008(6) 0.8816(4) 0.0614(19) Uani 1 1 d . . . . .
H13 H 0.793858 0.797871 0.837760 0.074 Uiso 1 1 calc R . . . .
C14 C 0.6748(9) 0.8891(6) 0.8750(5) 0.079(2) Uani 1 1 d . . . . .
H14A H 0.626641 0.885358 0.831354 0.118 Uiso 1 1 calc GR . . . .
H14B H 0.725270 0.942510 0.870328 0.118 Uiso 1 1 calc GR . . . .
H14C H 0.628057 0.896611 0.918977 0.118 Uiso 1 1 calc GR . . . .
C15 C 0.8185(8) 0.8016(7) 0.9505(5) 0.083(2) Uani 1 1 d . . . . .
H15A H 0.772129 0.811233 0.994373 0.125 Uiso 1 1 calc GR . . . .
H15B H 0.873402 0.852055 0.946453 0.125 Uiso 1 1 calc GR . . . .
H15C H 0.857944 0.742119 0.954524 0.125 Uiso 1 1 calc GR . . . .
C16 C 0.6542(8) 0.5710(6) 0.5357(5) 0.079(3) Uani 1 1 d . . . . .
H16 H 0.642134 0.547554 0.586906 0.095 Uiso 1 1 calc R . . . .
C17 C 0.5416(9) 0.6104(8) 0.5089(7) 0.110(4) Uani 1 1 d . . . . .
H17A H 0.520832 0.664083 0.539119 0.165 Uiso 1 1 calc GR . . . .
H17B H 0.483465 0.562550 0.512986 0.165 Uiso 1 1 calc GR . . . .
H17C H 0.548576 0.629762 0.457345 0.165 Uiso 1 1 calc GR . . . .
C18 C 0.6917(12) 0.4876(8) 0.4888(7) 0.135(5) Uani 1 1 d . . . . .
H18A H 0.637023 0.437233 0.493690 0.203 Uiso 1 1 calc GR . . . .
H18B H 0.765361 0.466133 0.505644 0.203 Uiso 1 1 calc GR . . . .
H18C H 0.696744 0.506483 0.437025 0.203 Uiso 1 1 calc GR . . . .
C19 C 0.7709(8) 0.9224(6) 0.6404(6) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.782874 0.876570 0.679497 0.125 Uiso 1 1 calc GR . . . .
H19B H 0.749774 0.982092 0.662363 0.125 Uiso 1 1 calc GR . . . .
H19C H 0.840189 0.929985 0.612028 0.125 Uiso 1 1 calc GR . . . .
C20 C 0.6599(11) 0.9599(7) 0.5250(6) 0.111(4) Uani 1 1 d . . . . .
H20A H 0.731925 0.970163 0.500395 0.166 Uiso 1 1 calc GR . . . .
H20B H 0.632335 1.018779 0.545161 0.166 Uiso 1 1 calc GR . . . .
H20C H 0.605432 0.935590 0.489479 0.166 Uiso 1 1 calc GR . . . .
C21 C 0.2995(7) 0.7805(10) 0.8092(6) 0.125(5) Uani 1 1 d . . . . .
H21A H 0.237029 0.783480 0.774257 0.188 Uiso 1 1 calc GR . . . .
H21B H 0.314457 0.842738 0.828771 0.188 Uiso 1 1 calc GR . . . .
H21C H 0.280026 0.738621 0.849745 0.188 Uiso 1 1 calc GR . . . .
C22 C 0.3822(8) 0.6499(7) 0.7286(6) 0.097(3) Uani 1 1 d . . . . .
H22A H 0.318227 0.657957 0.695327 0.145 Uiso 1 1 calc GR . . . .
H22B H 0.364709 0.601670 0.764884 0.145 Uiso 1 1 calc GR . . . .
H22C H 0.448388 0.631457 0.700182 0.145 Uiso 1 1 calc GR . . . .
C23 C 0.7942(6) 0.5957(6) 0.7280(5) 0.068(2) Uani 1 1 d . . . . .
H23A H 0.774628 0.571895 0.777498 0.081 Uiso 1 1 calc R . . . .
H23B H 0.778464 0.544670 0.693044 0.081 Uiso 1 1 calc R . . . .
C24 C 0.9986(8) 0.7089(9) 0.6675(6) 0.119(4) Uani 1 1 d . . . . .
H24A H 0.962309 0.704254 0.619231 0.179 Uiso 1 1 calc GR . . . .
H24B H 1.080142 0.705099 0.661425 0.179 Uiso 1 1 calc GR . . . .
H24C H 0.978981 0.768419 0.690314 0.179 Uiso 1 1 calc GR . . . .
C25 C 1.0259(11) 0.5029(9) 0.6974(8) 0.150(6) Uani 1 1 d . . . . .
H25A H 1.023162 0.456315 0.736674 0.225 Uiso 1 1 calc GR . . . .
H25B H 1.104259 0.518295 0.686532 0.225 Uiso 1 1 calc GR . . . .
H25C H 0.990072 0.477924 0.653047 0.225 Uiso 1 1 calc GR . . . .
C26 C 1.0048(8) 0.6398(9) 0.8226(6) 0.112(4) Uani 1 1 d . . . . .
H26A H 1.085142 0.653520 0.819470 0.168 Uiso 1 1 calc GR . . . .
H26B H 0.992957 0.586718 0.855486 0.168 Uiso 1 1 calc GR . . . .
H26C H 0.964988 0.694091 0.842034 0.168 Uiso 1 1 calc GR . . . .


_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
Cr N1 2.081(6) . ?
Cr N2 2.066(6) . ?
Cr N3 2.084(6) . ?
Cr C23 2.138(7) . ?
Si C23 1.843(8) . ?
Si C24 1.862(11) . ?
Si C25 1.869(11) . ?
Si C26 1.869(10) . ?
O1 C2 1.432(11) . ?
O1 C3 1.355(9) . ?
O2 C10 1.342(10) . ?
O2 C11 1.454(10) . ?
N1 C1 1.487(9) . ?
N1 C3 1.264(10) . ?
N2 C5 1.375(9) . ?
N2 C8 1.382(9) . ?
N3 C10 1.288(9) . ?
N3 C12 1.470(8) . ?
C1 H1 0.9900 . ?
C1 C2 1.521(12) . ?
C1 C16 1.531(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.518(12) . ?
C4 C5 1.521(12) . ?
C4 C19 1.538(12) . ?
C4 C20 1.543(11) . ?
C5 C6 1.386(11) . ?
C6 H6 0.9400 . ?
C6 C7 1.389(12) . ?
C7 H7 0.9400 . ?
C7 C8 1.413(11) . ?
C8 C9 1.502(12) . ?
C9 C10 1.520(11) . ?
C9 C21 1.546(12) . ?
C9 C22 1.546(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.532(11) . ?
C12 H12 0.9900 . ?
C12 C13 1.558(11) . ?
C13 H13 0.9900 . ?
C13 C14 1.501(12) . ?
C13 C15 1.524(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16 0.9900 . ?
C16 C17 1.522(13) . ?
C16 C18 1.523(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?

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
N1 Cr N3 168.9(2) . . ?
N1 Cr C23 95.4(3) . . ?
N2 Cr N1 84.4(2) . . ?
N2 Cr N3 84.5(2) . . ?
N2 Cr C23 177.1(3) . . ?
N3 Cr C23 95.7(3) . . ?
C23 Si C24 113.5(4) . . ?
C23 Si C25 112.5(6) . . ?
C23 Si C26 111.9(4) . . ?
C24 Si C25 107.1(6) . . ?
C24 Si C26 105.0(5) . . ?
C26 Si C25 106.2(6) . . ?
C3 O1 C2 105.6(7) . . ?
C10 O2 C11 106.6(6) . . ?
C1 N1 Cr 127.5(5) . . ?
C3 N1 Cr 124.1(5) . . ?
C3 N1 C1 107.6(7) . . ?
C5 N2 Cr 125.5(5) . . ?
C5 N2 C8 106.8(6) . . ?
C8 N2 Cr 126.7(5) . . ?
C10 N3 Cr 125.1(5) . . ?
C10 N3 C12 107.8(6) . . ?
C12 N3 Cr 126.2(5) . . ?
N1 C1 H1 109.2 . . ?
N1 C1 C2 102.3(7) . . ?
N1 C1 C16 109.8(7) . . ?
C2 C1 H1 109.2 . . ?
C2 C1 C16 116.7(7) . . ?
C16 C1 H1 109.2 . . ?
O1 C2 C1 105.7(7) . . ?
O1 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
O1 C3 C4 116.6(8) . . ?
N1 C3 O1 117.7(8) . . ?
N1 C3 C4 125.7(7) . . ?
C3 C4 C5 109.5(6) . . ?
C3 C4 C19 108.0(7) . . ?
C3 C4 C20 109.6(7) . . ?
C5 C4 C19 110.2(7) . . ?
C5 C4 C20 110.3(8) . . ?
C19 C4 C20 109.3(8) . . ?
N2 C5 C4 120.0(7) . . ?
N2 C5 C6 110.1(7) . . ?
C6 C5 C4 129.7(8) . . ?
C5 C6 H6 126.3 . . ?
C5 C6 C7 107.4(7) . . ?
C7 C6 H6 126.3 . . ?
C6 C7 H7 126.6 . . ?
C6 C7 C8 106.8(7) . . ?
C8 C7 H7 126.6 . . ?
N2 C8 C7 108.9(7) . . ?
N2 C8 C9 120.3(7) . . ?
C7 C8 C9 130.8(8) . . ?
C8 C9 C10 107.2(6) . . ?
C8 C9 C21 110.0(9) . . ?
C8 C9 C22 110.5(7) . . ?
C10 C9 C21 109.7(8) . . ?
C10 C9 C22 108.0(8) . . ?
C21 C9 C22 111.3(8) . . ?
O2 C10 C9 117.6(7) . . ?
N3 C10 O2 116.5(7) . . ?
N3 C10 C9 125.8(7) . . ?
O2 C11 H11A 111.0 . . ?
O2 C11 H11B 111.0 . . ?
O2 C11 C12 103.9(6) . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
N3 C12 C11 102.9(6) . . ?
N3 C12 H12 110.3 . . ?
N3 C12 C13 108.6(6) . . ?
C11 C12 H12 110.3 . . ?
C11 C12 C13 114.3(7) . . ?
C13 C12 H12 110.3 . . ?
C12 C13 H13 107.3 . . ?
C14 C13 C12 112.6(6) . . ?
C14 C13 H13 107.3 . . ?
C14 C13 C15 111.9(7) . . ?
C15 C13 C12 110.2(7) . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16 107.1 . . ?
C17 C16 C1 114.2(7) . . ?
C17 C16 H16 107.1 . . ?
C17 C16 C18 111.5(9) . . ?
C18 C16 C1 109.5(9) . . ?
C18 C16 H16 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cr C23 H23A 106.0 . . ?
Cr C23 H23B 106.0 . . ?
Si C23 Cr 125.3(4) . . ?
Si C23 H23A 106.0 . . ?
Si C23 H23B 106.0 . . ?
H23A C23 H23B 106.3 . . ?
Si C24 H24A 109.5 . . ?
Si C24 H24B 109.5 . . ?
Si C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si C25 H25A 109.5 . . ?
Si C25 H25B 109.5 . . ?
Si C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Cr N1 C1 C2 179.1(5) . . . . ?
Cr N1 C1 C16 54.6(9) . . . . ?
Cr N1 C3 O1 -174.9(5) . . . . ?
Cr N1 C3 C4 6.9(11) . . . . ?
Cr N2 C5 C4 5.7(10) . . . . ?
Cr N2 C5 C6 -169.1(6) . . . . ?
Cr N2 C8 C7 167.6(5) . . . . ?
Cr N2 C8 C9 -13.5(10) . . . . ?
Cr N3 C10 O2 -176.9(5) . . . . ?
Cr N3 C10 C9 1.9(12) . . . . ?
Cr N3 C12 C11 -177.3(6) . . . . ?
Cr N3 C12 C13 61.2(8) . . . . ?
O1 C3 C4 C5 129.6(7) . . . . ?
O1 C3 C4 C19 -110.4(8) . . . . ?
O1 C3 C4 C20 8.5(10) . . . . ?
O2 C11 C12 N3 -14.2(9) . . . . ?
O2 C11 C12 C13 103.3(8) . . . . ?
N1 C1 C2 O1 -10.6(9) . . . . ?
N1 C1 C16 C17 61.7(10) . . . . ?
N1 C1 C16 C18 -172.5(8) . . . . ?
N1 C3 C4 C5 -52.2(10) . . . . ?
N1 C3 C4 C19 67.9(10) . . . . ?
N1 C3 C4 C20 -173.2(8) . . . . ?
N2 C5 C6 C7 1.6(10) . . . . ?
N2 C8 C9 C10 54.1(10) . . . . ?
N2 C8 C9 C21 173.3(7) . . . . ?
N2 C8 C9 C22 -63.4(9) . . . . ?
N3 C12 C13 C14 59.1(8) . . . . ?
N3 C12 C13 C15 -175.2(6) . . . . ?
C1 N1 C3 O1 -4.7(9) . . . . ?
C1 N1 C3 C4 177.1(7) . . . . ?
C2 O1 C3 N1 -2.7(10) . . . . ?
C2 O1 C3 C4 175.7(7) . . . . ?
C2 C1 C16 C17 -54.0(11) . . . . ?
C2 C1 C16 C18 71.8(11) . . . . ?
C3 O1 C2 C1 8.5(9) . . . . ?
C3 N1 C1 C2 9.3(8) . . . . ?
C3 N1 C1 C16 -115.2(8) . . . . ?
C3 C4 C5 N2 43.2(10) . . . . ?
C3 C4 C5 C6 -143.2(9) . . . . ?
C4 C5 C6 C7 -172.5(8) . . . . ?
C5 N2 C8 C7 -0.9(8) . . . . ?
C5 N2 C8 C9 178.0(7) . . . . ?
C5 C6 C7 C8 -2.1(10) . . . . ?
C6 C7 C8 N2 1.9(9) . . . . ?
C6 C7 C8 C9 -176.9(8) . . . . ?
C7 C8 C9 C10 -127.3(9) . . . . ?
C7 C8 C9 C21 -8.1(12) . . . . ?
C7 C8 C9 C22 115.2(10) . . . . ?
C8 N2 C5 C4 174.4(7) . . . . ?
C8 N2 C5 C6 -0.4(9) . . . . ?
C8 C9 C10 O2 129.1(8) . . . . ?
C8 C9 C10 N3 -49.7(12) . . . . ?
C10 O2 C11 C12 10.7(10) . . . . ?
C10 N3 C12 C11 13.2(9) . . . . ?
C10 N3 C12 C13 -108.3(7) . . . . ?
C11 O2 C10 N3 -2.6(11) . . . . ?
C11 O2 C10 C9 178.5(8) . . . . ?
C11 C12 C13 C14 -55.1(8) . . . . ?
C11 C12 C13 C15 70.6(8) . . . . ?
C12 N3 C10 O2 -7.3(10) . . . . ?
C12 N3 C10 C9 171.5(8) . . . . ?
C16 C1 C2 O1 109.2(8) . . . . ?
C19 C4 C5 N2 -75.5(9) . . . . ?
C19 C4 C5 C6 98.2(10) . . . . ?
C20 C4 C5 N2 163.8(7) . . . . ?
C20 C4 C5 C6 -22.5(12) . . . . ?
C21 C9 C10 O2 9.7(12) . . . . ?
C21 C9 C10 N3 -169.1(9) . . . . ?
C22 C9 C10 O2 -111.8(9) . . . . ?
C22 C9 C10 N3 69.4(11) . . . . ?
C24 Si C23 Cr -25.1(8) . . . . ?
C25 Si C23 Cr -147.0(6) . . . . ?
C26 Si C23 Cr 93.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_cell_oxdiff_length_a            11.7924(5)
_cell_oxdiff_length_b            14.2605(6)
_cell_oxdiff_length_c            17.9839(8)
_cell_oxdiff_angle_alpha         90.282(3)
_cell_oxdiff_angle_beta          90.127(4)
_cell_oxdiff_angle_gamma         90.251(4)
_cell_oxdiff_volume              3024.2(2)
_cell_oxdiff_measurement_reflns_used 4672
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'



