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

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

data_prelim_p21_c_sx
_database_code_depnum_ccdc_archive 'CCDC 2149547'
loop_
_audit_author_name
_audit_author_address
'Darryl Nater'
;ETHZ
Switzerland
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Cr(Cp)(CH(SiMe3)2)Cl]2'
_chemical_name_systematic        
di[(bistrimethylsilyl)methyl)(cyclopentadienyl)chromium(chlorido)]
_chemical_formula_moiety         'C24 H48 Cl2 Cr2 Si4'
_chemical_formula_sum            'C24 H48 Cl2 Cr2 Si4'
_chemical_formula_weight         623.88
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2426(5)
_cell_length_b                   7.9314(3)
_cell_length_c                   15.6465(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.402(2)
_cell_angle_gamma                90
_cell_volume                     1610.96(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0576 before and 0.0438 after correction. The Ratio of minimum to maximum transmission is 0.8501. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11809
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2646
_reflns_number_total             3288
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.070
_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)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C005(H005)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00A(H00D), C00C(H00H)
2.c Idealised Me refined as rotating group:
 C007(H00A,H00B,H00C), C00B(H00E,H00F,H00G), C00D(H00I,H00J,H00K), C00E(H00L,
 H00M,H00N), C00F(H00O,H00P,H00Q), C00G(H00R,H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr01 Cr 0.57449(3) 0.60881(5) 0.58379(2) 0.01778(13) Uani 1 1 d . . . . .
Cl02 Cl 0.50092(5) 0.33522(8) 0.56462(4) 0.02175(16) Uani 1 1 d . . . . .
Si03 Si 0.78969(5) 0.69660(9) 0.50361(4) 0.02101(18) Uani 1 1 d . . . . .
Si04 Si 0.80471(5) 0.41078(9) 0.64652(4) 0.02170(18) Uani 1 1 d . . . . .
C005 C 0.71954(18) 0.5410(3) 0.56154(15) 0.0206(5) Uani 1 1 d . . . . .
H005 H 0.699511 0.454840 0.514603 0.025 Uiso 1 1 calc R . . . .
C006 C 0.5498(2) 0.8710(3) 0.62713(16) 0.0269(6) Uani 1 1 d . . . . .
H006 H 0.548605 0.963973 0.588653 0.032 Uiso 1 1 calc R . . . .
C007 C 0.7215(2) 0.9016(3) 0.47077(16) 0.0256(6) Uani 1 1 d . . . . .
H00A H 0.653720 0.878679 0.434430 0.038 Uiso 1 1 calc GR . . . .
H00B H 0.762359 0.969404 0.437700 0.038 Uiso 1 1 calc GR . . . .
H00C H 0.712931 0.963472 0.523081 0.038 Uiso 1 1 calc GR . . . .
C008 C 0.4633(2) 0.7756(3) 0.64018(16) 0.0272(6) Uani 1 1 d . . . . .
H008 H 0.393752 0.794674 0.612346 0.033 Uiso 1 1 calc R . . . .
C009 C 0.6378(2) 0.8023(3) 0.68186(16) 0.0273(6) Uani 1 1 d . . . . .
H009 H 0.706373 0.842840 0.687676 0.033 Uiso 1 1 calc R . . . .
C00A C 0.4978(2) 0.6494(4) 0.70061(16) 0.0291(6) Uani 1 1 d . . . . .
H00D H 0.455926 0.567718 0.721270 0.035 Uiso 1 1 calc R . . . .
C00B C 0.8100(2) 0.5913(4) 0.40073(17) 0.0296(6) Uani 1 1 d . . . . .
H00E H 0.846862 0.484812 0.415270 0.044 Uiso 1 1 calc GR . . . .
H00F H 0.850581 0.665437 0.370413 0.044 Uiso 1 1 calc GR . . . .
H00G H 0.743061 0.568899 0.362862 0.044 Uiso 1 1 calc GR . . . .
C00C C 0.6067(2) 0.6640(4) 0.72613(16) 0.0292(6) Uani 1 1 d . . . . .
H00H H 0.650505 0.592786 0.766038 0.035 Uiso 1 1 calc R . . . .
C00D C 0.7332(2) 0.2422(4) 0.69400(18) 0.0311(6) Uani 1 1 d . . . . .
H00I H 0.683707 0.294503 0.724920 0.047 Uiso 1 1 calc GR . . . .
H00J H 0.782114 0.173653 0.734845 0.047 Uiso 1 1 calc GR . . . .
H00K H 0.696314 0.170405 0.647063 0.047 Uiso 1 1 calc GR . . . .
C00E C 0.9177(2) 0.7677(4) 0.56778(18) 0.0327(6) Uani 1 1 d . . . . .
H00L H 0.907187 0.831285 0.619010 0.049 Uiso 1 1 calc GR . . . .
H00M H 0.951685 0.839755 0.531167 0.049 Uiso 1 1 calc GR . . . .
H00N H 0.960888 0.668999 0.586658 0.049 Uiso 1 1 calc GR . . . .
C00F C 0.9018(2) 0.2951(4) 0.59528(19) 0.0335(7) Uani 1 1 d . . . . .
H00O H 0.865902 0.228827 0.545631 0.050 Uiso 1 1 calc GR . . . .
H00P H 0.942580 0.219740 0.638417 0.050 Uiso 1 1 calc GR . . . .
H00Q H 0.947585 0.376696 0.575116 0.050 Uiso 1 1 calc GR . . . .
C00G C 0.8761(2) 0.5339(4) 0.74216(17) 0.0330(6) Uani 1 1 d . . . . .
H00R H 0.923479 0.612994 0.722310 0.050 Uiso 1 1 calc GR . . . .
H00S H 0.915368 0.456196 0.784972 0.050 Uiso 1 1 calc GR . . . .
H00T H 0.826845 0.596609 0.769106 0.050 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
Cr01 Cl02 2.3732(7) . ?
Cr01 Cl02 2.3811(6) 3_666 ?
Cr01 C005 2.089(2) . ?
Cr01 C006 2.231(3) . ?
Cr01 C008 2.282(2) . ?
Cr01 C009 2.215(3) . ?
Cr01 C00A 2.283(2) . ?
Cr01 C00C 2.227(2) . ?
Si03 C005 1.881(3) . ?
Si03 C007 1.881(3) . ?
Si03 C00B 1.879(3) . ?
Si03 C00E 1.877(3) . ?
Si04 C005 1.875(2) . ?
Si04 C00D 1.875(3) . ?
Si04 C00F 1.883(3) . ?
Si04 C00G 1.878(3) . ?
C006 C008 1.421(4) . ?
C006 C009 1.413(4) . ?
C008 C00A 1.390(4) . ?
C009 C00C 1.402(4) . ?
C00A C00C 1.423(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl02 Cr01 Cl02 87.97(2) . 3_666 ?
C005 Cr01 Cl02 96.41(7) . . ?
C005 Cr01 Cl02 96.18(7) . 3_666 ?
C005 Cr01 C006 119.03(10) . . ?
C005 Cr01 C008 153.92(10) . . ?
C005 Cr01 C009 93.38(10) . . ?
C005 Cr01 C00A 137.66(10) . . ?
C005 Cr01 C00C 102.51(10) . . ?
C006 Cr01 Cl02 93.68(7) . 3_666 ?
C006 Cr01 Cl02 144.04(7) . . ?
C006 Cr01 C008 36.68(10) . . ?
C006 Cr01 C00A 60.66(10) . . ?
C008 Cr01 Cl02 107.38(7) . . ?
C008 Cr01 Cl02 95.21(7) . 3_666 ?
C008 Cr01 C00A 35.46(9) . . ?
C009 Cr01 Cl02 125.09(7) . 3_666 ?
C009 Cr01 Cl02 144.20(7) . . ?
C009 Cr01 C006 37.04(10) . . ?
C009 Cr01 C008 61.03(10) . . ?
C009 Cr01 C00A 60.99(10) . . ?
C009 Cr01 C00C 36.80(10) . . ?
C00A Cr01 Cl02 89.64(7) . . ?
C00A Cr01 Cl02 125.97(7) . 3_666 ?
C00C Cr01 Cl02 154.05(8) . 3_666 ?
C00C Cr01 Cl02 107.40(8) . . ?
C00C Cr01 C006 61.53(10) . . ?
C00C Cr01 C008 60.66(10) . . ?
C00C Cr01 C00A 36.77(10) . . ?
Cr01 Cl02 Cr01 92.03(2) . 3_666 ?
C007 Si03 C005 116.26(11) . . ?
C00B Si03 C005 106.81(12) . . ?
C00B Si03 C007 106.99(12) . . ?
C00E Si03 C005 114.75(11) . . ?
C00E Si03 C007 102.73(13) . . ?
C00E Si03 C00B 108.94(13) . . ?
C005 Si04 C00D 113.19(12) . . ?
C005 Si04 C00F 109.40(12) . . ?
C005 Si04 C00G 114.60(12) . . ?
C00D Si04 C00F 105.22(13) . . ?
C00D Si04 C00G 105.62(13) . . ?
C00G Si04 C00F 108.27(13) . . ?
Si03 C005 Cr01 117.99(12) . . ?
Si04 C005 Cr01 117.88(12) . . ?
Si04 C005 Si03 114.71(12) . . ?
C008 C006 Cr01 73.61(15) . . ?
C009 C006 Cr01 70.83(15) . . ?
C009 C006 C008 107.4(2) . . ?
C006 C008 Cr01 69.72(14) . . ?
C00A C008 Cr01 72.29(15) . . ?
C00A C008 C006 108.4(2) . . ?
C006 C009 Cr01 72.12(14) . . ?
C00C C009 Cr01 72.06(15) . . ?
C00C C009 C006 108.2(2) . . ?
C008 C00A Cr01 72.26(14) . . ?
C008 C00A C00C 108.1(2) . . ?
C00C C00A Cr01 69.47(14) . . ?
C009 C00C Cr01 71.14(14) . . ?
C009 C00C C00A 107.8(2) . . ?
C00A C00C Cr01 73.75(14) . . ?

_olex2_exptl_crystal_mounting_method 'paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Pyrophoric
####################################################################### 
# 
# 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_an_17_2_prelim_p(2)1_n
_database_code_depnum_ccdc_archive 'CCDC 2149548'
loop_
_audit_author_name
_audit_author_address
'David Trummer'
;ETHZ
Switzerland
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Cr(tttCp)(Indenyl)]'
_chemical_name_systematic        
(1,2,4-tri(tertbutyl)cyclopentadienyl)(indenyl)chromium(II)
_chemical_formula_moiety         'C26 H36 Cr'
_chemical_formula_sum            'C26 H36 Cr'
_chemical_formula_weight         400.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.3657(5)
_cell_length_b                   16.7589(9)
_cell_length_c                   14.5402(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.649(3)
_cell_angle_gamma                90
_cell_volume                     2197.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.9293.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_preparation       'crystallization in n-pentane'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4133
_reflns_number_total             4531
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.033
_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)+(0.0305P)²+1.2471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H002(0.014) H004(0.014) H00A(0.028) H00B(0.028) H00C(0.028)
 H00D(0.026) H00E(0.027) H00F(0.027) H00G(0.027) H00H(0.027) H00I(0.027)
 H00J(0.027) H00K(0.027) H00L(0.025) H00M(0.025) H00N(0.025) H00O(0.026)
 H00P(0.026) H00Q(0.026) H00R(0.037) H00S(0.037) H00T(0.037) H00U(0.03)
 H00V(0.033) H00W(0.033) H00X(0.033) H00Y(0.03) H(0.03) HA(0.03) H00Z(0.034)
 HB(0.034) HC(0.034) H00(0.031) H0AA(0.04) H1AA(0.032) H2AA(0.04)
 Fixed X: H002(0.647827) H004(0.473125) H00A(0.877408) H00B(0.908683)
 H00C(0.954757) H00D(0.370503) H00E(0.332182) H00F(0.792897) H00G(0.776509)
 H00H(0.63175) H00I(1.011107) H00J(1.091252) H00K(0.958337) H00L(0.873442)
 H00M(1.037723) H00N(0.969114) H00O(0.842191) H00P(0.964196) H00Q(0.792419)
 H00R(0.334263) H00S(0.28829) H00T(0.457215) H00U(0.219126) H00V(0.269572)
 H00W(0.179483) H00X(0.210067) H00Y(0.547964) H(0.383581) HA(0.481834)
 H00Z(0.523985) HB(0.661209) HC(0.617684) H00(0.614521) H0AA(0.760019)
 H1AA(0.5699) H2AA(0.737038)
 Fixed Y: H002(0.462413) H004(0.452096) H00A(0.455498) H00B(0.38014)
 H00C(0.377456) H00D(0.239196) H00E(0.332606) H00F(0.252733) H00G(0.25229)
 H00H(0.250112) H00I(0.449819) H00J(0.430758) H00K(0.49394) H00L(0.254656)
 H00M(0.284158) H00N(0.301179) H00O(0.419376) H00P(0.350041) H00Q(0.32838)
 H00R(0.481554) H00S(0.573747) H00T(0.549142) H00U(0.332504) H00V(0.524723)
 H00W(0.564895) H00X(0.470833) H00Y(0.63016) H(0.660608) HA(0.621094)
 H00Z(0.364575) HB(0.364271) HC(0.444414) H00(0.129017) H0AA(0.083579)
 H1AA(0.237625) H2AA(0.136861)
 Fixed Z: H002(0.906783) H004(0.619096) H00A(0.62401) H00B(0.564688)
 H00C(0.678936) H00D(0.638) H00E(0.892019) H00F(0.683307) H00G(0.570868)
 H00H(0.609324) H00I(0.80977) H00J(0.919403) H00K(0.89256) H00L(0.845791)
 H00M(0.898313) H00N(0.786803) H00O(0.996873) H00P(1.017174) H00Q(0.975548)
 H00R(0.883241) H00S(0.872191) H00T(0.919751) H00U(0.712456) H00V(0.631834)
 H00W(0.698931) H00X(0.704522) H00Y(0.809154) H(0.75853) HA(0.696066)
 H00Z(0.517181) HB(0.471241) HC(0.517087) H00(0.724422) H0AA(0.869761)
 H1AA(1.01553) H2AA(1.013834)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr01 Cr 0.52012(2) 0.34489(2) 0.77602(2) 0.01052(7) Uani 1 1 d . . . . .
C002 C 0.63453(13) 0.44985(7) 0.84130(9) 0.0117(2) Uani 1 1 d . . . . .
H002 H 0.647827 0.462413 0.906783 0.014 Uiso 1 1 calc R . . . .
C003 C 0.67151(13) 0.39848(7) 0.70128(9) 0.0113(2) Uani 1 1 d . . . . .
C004 C 0.53771(13) 0.44434(7) 0.68115(9) 0.0121(2) Uani 1 1 d . . . . .
H004 H 0.473125 0.452096 0.619096 0.014 Uiso 1 1 calc R . . . .
C005 C 0.73414(13) 0.40082(7) 0.80490(9) 0.0107(2) Uani 1 1 d . . . . .
C006 C 0.51431(13) 0.47655(7) 0.76567(9) 0.0122(2) Uani 1 1 d . . . . .
C007 C 0.39623(14) 0.53691(8) 0.77222(9) 0.0148(3) Uani 1 1 d . . . . .
C008 C 0.49265(14) 0.20976(8) 0.78037(10) 0.0175(3) Uani 1 1 d . . . . .
C009 C 0.47965(15) 0.24231(8) 0.86904(10) 0.0178(3) Uani 1 1 d . . . . .
C00A C 0.88106(15) 0.39710(8) 0.62208(10) 0.0187(3) Uani 1 1 d . . . . .
H00A H 0.877408 0.455498 0.624010 0.028 Uiso 1 1 calc GR . . . .
H00B H 0.908683 0.380140 0.564688 0.028 Uiso 1 1 calc GR . . . .
H00C H 0.954757 0.377456 0.678936 0.028 Uiso 1 1 calc GR . . . .
C00B C 0.72766(14) 0.36285(8) 0.61987(9) 0.0140(3) Uani 1 1 d . . . . .
C00C C 0.88439(13) 0.37641(8) 0.87244(9) 0.0126(3) Uani 1 1 d . . . . .
C00D C 0.38445(15) 0.24796(8) 0.70439(11) 0.0220(3) Uani 1 1 d . . . . .
H00D H 0.370503 0.239196 0.638000 0.026 Uiso 1 1 calc R . . . .
C00E C 0.36303(16) 0.30042(8) 0.84712(11) 0.0226(3) Uani 1 1 d . . . . .
H00E H 0.332182 0.332606 0.892019 0.027 Uiso 1 1 calc R . . . .
C00F C 0.73266(15) 0.27120(8) 0.62094(10) 0.0180(3) Uani 1 1 d . . . . .
H00F H 0.792897 0.252733 0.683307 0.027 Uiso 1 1 calc GR . . . .
H00G H 0.776509 0.252290 0.570868 0.027 Uiso 1 1 calc GR . . . .
H00H H 0.631750 0.250112 0.609324 0.027 Uiso 1 1 calc GR . . . .
C00G C 0.99645(14) 0.44386(8) 0.87365(10) 0.0180(3) Uani 1 1 d . . . . .
H00I H 1.011107 0.449819 0.809770 0.027 Uiso 1 1 calc GR . . . .
H00J H 1.091252 0.430758 0.919403 0.027 Uiso 1 1 calc GR . . . .
H00K H 0.958337 0.493940 0.892560 0.027 Uiso 1 1 calc GR . . . .
C00H C 0.94678(14) 0.29696(8) 0.84870(10) 0.0169(3) Uani 1 1 d . . . . .
H00L H 0.873442 0.254656 0.845791 0.025 Uiso 1 1 calc GR . . . .
H00M H 1.037723 0.284158 0.898313 0.025 Uiso 1 1 calc GR . . . .
H00N H 0.969114 0.301179 0.786803 0.025 Uiso 1 1 calc GR . . . .
C00I C 0.86944(14) 0.36777(8) 0.97480(9) 0.0175(3) Uani 1 1 d . . . . .
H00O H 0.842191 0.419376 0.996873 0.026 Uiso 1 1 calc GR . . . .
H00P H 0.964196 0.350041 1.017174 0.026 Uiso 1 1 calc GR . . . .
H00Q H 0.792419 0.328380 0.975548 0.026 Uiso 1 1 calc GR . . . .
C00J C 0.36630(17) 0.53518(9) 0.87073(11) 0.0246(3) Uani 1 1 d . . . . .
H00R H 0.334263 0.481554 0.883241 0.037 Uiso 1 1 calc GR . . . .
H00S H 0.288290 0.573747 0.872191 0.037 Uiso 1 1 calc GR . . . .
H00T H 0.457215 0.549142 0.919751 0.037 Uiso 1 1 calc GR . . . .
C00K C 0.30149(15) 0.30144(9) 0.74618(12) 0.0248(3) Uani 1 1 d . . . . .
H00U H 0.219126 0.332504 0.712456 0.030 Uiso 1 1 calc R . . . .
C00L C 0.25073(15) 0.52310(9) 0.69491(11) 0.0222(3) Uani 1 1 d . . . . .
H00V H 0.269572 0.524723 0.631834 0.033 Uiso 1 1 calc GR . . . .
H00W H 0.179483 0.564895 0.698931 0.033 Uiso 1 1 calc GR . . . .
H00X H 0.210067 0.470833 0.704522 0.033 Uiso 1 1 calc GR . . . .
C00M C 0.45802(16) 0.61972(8) 0.75767(11) 0.0203(3) Uani 1 1 d . . . . .
H00Y H 0.547964 0.630160 0.809154 0.030 Uiso 1 1 calc GR . . . .
H H 0.383581 0.660608 0.758530 0.030 Uiso 1 1 calc GR . . . .
HA H 0.481834 0.621094 0.696066 0.030 Uiso 1 1 calc GR . . . .
C00N C 0.62315(16) 0.38614(9) 0.52251(10) 0.0226(3) Uani 1 1 d . . . . .
H00Z H 0.523985 0.364575 0.517181 0.034 Uiso 1 1 calc GR . . . .
HB H 0.661209 0.364271 0.471241 0.034 Uiso 1 1 calc GR . . . .
HC H 0.617684 0.444414 0.517087 0.034 Uiso 1 1 calc GR . . . .
C00O C 0.60201(17) 0.15034(8) 0.78229(13) 0.0259(3) Uani 1 1 d . . . . .
H00 H 0.614521 0.129017 0.724422 0.031 Uiso 1 1 calc R . . . .
C00P C 0.68890(17) 0.12429(9) 0.86842(14) 0.0332(4) Uani 1 1 d . . . . .
H0AA H 0.760019 0.083579 0.869761 0.040 Uiso 1 1 calc R . . . .
C00Q C 0.57548(17) 0.21511(9) 0.95664(11) 0.0270(3) Uani 1 1 d . . . . .
H1AA H 0.569900 0.237625 1.015530 0.032 Uiso 1 1 calc R . . . .
C00R C 0.67533(18) 0.15648(10) 0.95523(13) 0.0336(4) Uani 1 1 d . . . . .
H2AA H 0.737038 0.136861 1.013834 0.040 Uiso 1 1 calc R . . . .


_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 C002 2.1435(12) . ?
Cr01 C003 2.1976(12) . ?
Cr01 C004 2.1978(12) . ?
Cr01 C005 2.1491(12) . ?
Cr01 C006 2.2113(12) . ?
Cr01 C008 2.2820(13) . ?
Cr01 C009 2.2815(13) . ?
Cr01 C00D 2.1504(14) . ?
Cr01 C00E 2.1469(14) . ?
Cr01 C00K 2.1052(13) . ?
C002 C005 1.4464(17) . ?
C002 C006 1.4175(17) . ?
C003 C004 1.4314(17) . ?
C003 C005 1.4625(17) . ?
C003 C00B 1.5396(17) . ?
C004 C006 1.4124(18) . ?
C005 C00C 1.5383(16) . ?
C006 C007 1.5206(17) . ?
C007 C00J 1.5321(19) . ?
C007 C00L 1.5323(19) . ?
C007 C00M 1.5400(18) . ?
C008 C009 1.435(2) . ?
C008 C00D 1.433(2) . ?
C008 C00O 1.423(2) . ?
C009 C00E 1.434(2) . ?
C009 C00Q 1.421(2) . ?
C00A C00B 1.5394(18) . ?
C00B C00F 1.5367(18) . ?
C00B C00N 1.5385(18) . ?
C00C C00G 1.5394(17) . ?
C00C C00H 1.5304(18) . ?
C00C C00I 1.5390(18) . ?
C00D C00K 1.425(2) . ?
C00E C00K 1.425(2) . ?
C00O C00P 1.368(2) . ?
C00P C00R 1.410(3) . ?
C00Q C00R 1.360(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C002 Cr01 C003 64.62(5) . . ?
C002 Cr01 C004 62.77(5) . . ?
C002 Cr01 C005 39.38(5) . . ?
C002 Cr01 C006 37.95(5) . . ?
C002 Cr01 C008 148.08(5) . . ?
C002 Cr01 C009 119.94(5) . . ?
C002 Cr01 C00D 173.67(5) . . ?
C002 Cr01 C00E 113.41(5) . . ?
C003 Cr01 C004 38.01(4) . . ?
C003 Cr01 C006 64.27(4) . . ?
C003 Cr01 C008 120.79(5) . . ?
C003 Cr01 C009 146.47(5) . . ?
C004 Cr01 C006 37.37(5) . . ?
C004 Cr01 C008 142.94(5) . . ?
C004 Cr01 C009 174.93(5) . . ?
C005 Cr01 C003 39.30(5) . . ?
C005 Cr01 C004 64.41(5) . . ?
C005 Cr01 C006 65.33(4) . . ?
C005 Cr01 C008 122.25(5) . . ?
C005 Cr01 C009 120.54(5) . . ?
C005 Cr01 C00D 145.31(5) . . ?
C006 Cr01 C008 172.41(5) . . ?
C006 Cr01 C009 141.93(5) . . ?
C009 Cr01 C008 36.66(5) . . ?
C00D Cr01 C003 116.42(5) . . ?
C00D Cr01 C004 113.79(5) . . ?
C00D Cr01 C006 136.08(5) . . ?
C00D Cr01 C008 37.57(5) . . ?
C00D Cr01 C009 63.06(5) . . ?
C00E Cr01 C003 175.84(5) . . ?
C00E Cr01 C004 137.95(5) . . ?
C00E Cr01 C005 141.40(5) . . ?
C00E Cr01 C006 111.82(5) . . ?
C00E Cr01 C008 62.94(5) . . ?
C00E Cr01 C009 37.62(5) . . ?
C00E Cr01 C00D 65.09(6) . . ?
C00K Cr01 C002 135.84(5) . . ?
C00K Cr01 C003 139.54(5) . . ?
C00K Cr01 C004 111.49(5) . . ?
C00K Cr01 C005 174.38(5) . . ?
C00K Cr01 C006 109.05(5) . . ?
C00K Cr01 C008 63.37(5) . . ?
C00K Cr01 C009 63.49(5) . . ?
C00K Cr01 C00D 39.11(6) . . ?
C00K Cr01 C00E 39.14(6) . . ?
C005 C002 Cr01 70.52(7) . . ?
C006 C002 Cr01 73.62(7) . . ?
C006 C002 C005 110.57(11) . . ?
C004 C003 Cr01 71.00(7) . . ?
C004 C003 C005 106.38(10) . . ?
C004 C003 C00B 120.85(11) . . ?
C005 C003 Cr01 68.56(7) . . ?
C005 C003 C00B 132.63(11) . . ?
C00B C003 Cr01 128.43(8) . . ?
C003 C004 Cr01 70.98(7) . . ?
C006 C004 Cr01 71.83(7) . . ?
C006 C004 C003 111.10(11) . . ?
C002 C005 Cr01 70.10(7) . . ?
C002 C005 C003 105.85(10) . . ?
C002 C005 C00C 119.13(11) . . ?
C003 C005 Cr01 72.14(7) . . ?
C003 C005 C00C 133.96(11) . . ?
C00C C005 Cr01 130.78(8) . . ?
C002 C006 Cr01 68.43(7) . . ?
C002 C006 C007 126.89(11) . . ?
C004 C006 Cr01 70.80(7) . . ?
C004 C006 C002 106.09(11) . . ?
C004 C006 C007 126.51(11) . . ?
C007 C006 Cr01 131.64(8) . . ?
C006 C007 C00J 111.44(11) . . ?
C006 C007 C00L 111.80(11) . . ?
C006 C007 C00M 106.52(10) . . ?
C00J C007 C00L 109.40(11) . . ?
C00J C007 C00M 108.41(11) . . ?
C00L C007 C00M 109.16(11) . . ?
C009 C008 Cr01 71.65(7) . . ?
C00D C008 Cr01 66.22(7) . . ?
C00D C008 C009 108.01(12) . . ?
C00O C008 Cr01 127.51(9) . . ?
C00O C008 C009 118.90(13) . . ?
C00O C008 C00D 133.10(14) . . ?
C008 C009 Cr01 71.69(7) . . ?
C00E C009 Cr01 66.09(7) . . ?
C00E C009 C008 107.61(12) . . ?
C00Q C009 Cr01 127.40(9) . . ?
C00Q C009 C008 119.82(13) . . ?
C00Q C009 C00E 132.56(14) . . ?
C00A C00B C003 110.48(10) . . ?
C00F C00B C003 113.31(11) . . ?
C00F C00B C00A 110.29(11) . . ?
C00F C00B C00N 105.84(11) . . ?
C00N C00B C003 110.16(10) . . ?
C00N C00B C00A 106.45(11) . . ?
C005 C00C C00G 108.39(10) . . ?
C005 C00C C00I 109.65(10) . . ?
C00H C00C C005 115.25(10) . . ?
C00H C00C C00G 109.93(10) . . ?
C00H C00C C00I 106.03(11) . . ?
C00I C00C C00G 107.31(10) . . ?
C008 C00D Cr01 76.20(8) . . ?
C00K C00D Cr01 68.73(8) . . ?
C00K C00D C008 107.81(13) . . ?
C009 C00E Cr01 76.29(8) . . ?
C00K C00E Cr01 68.85(8) . . ?
C00K C00E C009 108.03(13) . . ?
C00D C00K Cr01 72.16(8) . . ?
C00E C00K Cr01 72.01(8) . . ?
C00E C00K C00D 108.42(12) . . ?
C00P C00O C008 119.24(15) . . ?
C00O C00P C00R 121.51(14) . . ?
C00R C00Q C009 119.26(15) . . ?
C00Q C00R C00P 121.22(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
