# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2418690'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_date             2024-07-04T17:31:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H40 Cl2 Cr2 N2'
_chemical_formula_sum            'C32 H40 Cl2 Cr2 N2'
_chemical_formula_weight         627.56

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8627(4)
_cell_length_b                   9.9096(5)
_cell_length_c                   9.9331(4)
_cell_angle_alpha                76.795(2)
_cell_angle_beta                 67.603(2)
_cell_angle_gamma                67.745(2)
_cell_volume                     742.87(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7325
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.6
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.048
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        Universidad de Alcal?
        Alcal? de Henares-Madrid
        Spain
;
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.956

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.042228
_diffrn_orient_matrix_ub_12      0.08078
_diffrn_orient_matrix_ub_13      -0.001229
_diffrn_orient_matrix_ub_21      -0.109406
_diffrn_orient_matrix_ub_22      0.073996
_diffrn_orient_matrix_ub_23      -0.011739
_diffrn_orient_matrix_ub_31      -0.053741
_diffrn_orient_matrix_ub_32      -0.001938
_diffrn_orient_matrix_ub_33      0.108779
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_number            25589
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             3403
_reflns_number_gt                2694
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+5.9259P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3403
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_restrained_S_all      1.263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.132

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5635(8) 0.2312(7) 0.6478(7) 0.0299(13) Uani 1 1 d . . . . .
C2 C 0.5277(10) 0.1183(8) 0.6164(8) 0.0386(16) Uani 1 1 d . . . . .
H2 H 0.4805 0.1353 0.5404 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5602(11) -0.0168(8) 0.6946(9) 0.0448(18) Uani 1 1 d . . . . .
H3 H 0.5324 -0.0919 0.6739 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6323(11) -0.0446(8) 0.8021(8) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.6572 -0.1392 0.854 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6684(10) 0.0650(8) 0.8345(8) 0.0413(17) Uani 1 1 d . . . . .
H5 H 0.718 0.0454 0.9094 0.05 Uiso 1 1 calc R U . . .
C6 C 0.6340(9) 0.2029(8) 0.7604(7) 0.0351(15) Uani 1 1 d . . . . .
H6 H 0.6577 0.2782 0.7851 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8409(8) 0.4831(7) 0.2704(7) 0.0291(13) Uani 1 1 d . . . . .
C12 C 0.8728(8) 0.3395(8) 0.3418(7) 0.0309(14) Uani 1 1 d . . . . .
C13 C 0.8303(8) 0.2542(7) 0.2725(8) 0.0332(14) Uani 1 1 d . . . . .
C14 C 0.7769(8) 0.3469(7) 0.1559(7) 0.0314(14) Uani 1 1 d . . . . .
C15 C 0.7818(8) 0.4881(7) 0.1541(7) 0.0302(13) Uani 1 1 d . . . . .
C16 C 0.8848(10) 0.6025(9) 0.3002(9) 0.0426(17) Uani 1 1 d . . . . .
H16A H 0.8348 0.6144 0.405 0.064 Uiso 1 1 calc R U . . .
H16B H 0.8379 0.6944 0.2451 0.064 Uiso 1 1 calc R U . . .
H16C H 1.0104 0.5769 0.2699 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9534(9) 0.2836(9) 0.4606(8) 0.0427(18) Uani 1 1 d . . . . .
H17A H 0.9417 0.1873 0.5044 0.064 Uiso 1 1 calc R U . . .
H17B H 0.8952 0.3521 0.536 0.064 Uiso 1 1 calc R U . . .
H17C H 1.0759 0.2748 0.4191 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8568(10) 0.0924(8) 0.3029(10) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.7661 0.0722 0.2856 0.074 Uiso 1 1 calc R U . . .
H18B H 0.8519 0.0607 0.405 0.074 Uiso 1 1 calc R U . . .
H18C H 0.9698 0.039 0.2381 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7356(10) 0.3006(10) 0.0431(9) 0.0484(19) Uani 1 1 d . . . . .
H19A H 0.6655 0.3869 -0.0028 0.073 Uiso 1 1 calc R U . . .
H19B H 0.6714 0.2314 0.0905 0.073 Uiso 1 1 calc R U . . .
H19C H 0.8431 0.2535 -0.0318 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7495(9) 0.6146(8) 0.0402(8) 0.0412(17) Uani 1 1 d . . . . .
H20A H 0.8536 0.603 -0.046 0.062 Uiso 1 1 calc R U . . .
H20B H 0.7201 0.7064 0.0802 0.062 Uiso 1 1 calc R U . . .
H20C H 0.6538 0.6169 0.0122 0.062 Uiso 1 1 calc R U . . .
Cr1 Cr 0.58845(12) 0.44033(10) 0.37387(11) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.5296(6) 0.3671(6) 0.5711(6) 0.0262(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38059(19) 0.40923(17) 0.30897(17) 0.0311(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.373(8) . ?
C1 C2 1.398(10) . ?
C1 C6 1.406(9) . ?
C2 C3 1.372(10) . ?
C2 H2 0.95 . ?
C3 C4 1.371(11) . ?
C3 H3 0.95 . ?
C4 C5 1.374(11) . ?
C4 H4 0.95 . ?
C5 C6 1.378(10) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C11 C12 1.413(9) . ?
C11 C15 1.423(9) . ?
C11 C16 1.495(9) . ?
C11 Cr1 2.238(6) . ?
C12 C13 1.427(10) . ?
C12 C17 1.501(9) . ?
C12 Cr1 2.253(6) . ?
C13 C14 1.418(9) . ?
C13 C18 1.504(10) . ?
C13 Cr1 2.285(6) . ?
C14 C15 1.411(9) . ?
C14 C19 1.509(10) . ?
C14 Cr1 2.307(6) . ?
C15 C20 1.504(9) . ?
C15 Cr1 2.284(6) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
Cr1 N1 1.869(5) . ?
Cr1 N1 1.888(5) 2_666 ?
Cr1 Cl1 2.3087(17) . ?
Cr1 Cr1 2.663(2) 2_666 ?
N1 Cr1 1.888(5) 2_666 ?

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 C1 C2 120.7(6) . . ?
N1 C1 C6 120.7(6) . . ?
C2 C1 C6 118.6(6) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.4(7) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C11 C15 108.3(6) . . ?
C12 C11 C16 125.1(6) . . ?
C15 C11 C16 126.1(6) . . ?
C12 C11 Cr1 72.2(4) . . ?
C15 C11 Cr1 73.4(4) . . ?
C16 C11 Cr1 126.4(5) . . ?
C11 C12 C13 108.3(6) . . ?
C11 C12 C17 125.5(7) . . ?
C13 C12 C17 126.1(6) . . ?
C11 C12 Cr1 71.1(3) . . ?
C13 C12 Cr1 72.9(4) . . ?
C17 C12 Cr1 126.2(5) . . ?
C14 C13 C12 106.9(6) . . ?
C14 C13 C18 125.4(7) . . ?
C12 C13 C18 127.3(7) . . ?
C14 C13 Cr1 72.9(4) . . ?
C12 C13 Cr1 70.5(4) . . ?
C18 C13 Cr1 127.4(5) . . ?
C15 C14 C13 109.3(6) . . ?
C15 C14 C19 124.7(6) . . ?
C13 C14 C19 125.9(7) . . ?
C15 C14 Cr1 71.2(4) . . ?
C13 C14 Cr1 71.2(4) . . ?
C19 C14 Cr1 127.7(5) . . ?
C14 C15 C11 107.2(6) . . ?
C14 C15 C20 126.0(6) . . ?
C11 C15 C20 126.5(6) . . ?
C14 C15 Cr1 73.0(4) . . ?
C11 C15 Cr1 69.9(4) . . ?
C20 C15 Cr1 127.4(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 Cr1 N1 89.7(2) . 2_666 ?
N1 Cr1 C11 117.8(2) . . ?
N1 Cr1 C11 92.2(2) 2_666 . ?
N1 Cr1 C12 92.2(2) . . ?
N1 Cr1 C12 119.8(2) 2_666 . ?
C11 Cr1 C12 36.7(2) . . ?
N1 Cr1 C15 152.6(2) . . ?
N1 Cr1 C15 99.3(2) 2_666 . ?
C11 Cr1 C15 36.7(2) . . ?
C12 Cr1 C15 60.9(2) . . ?
N1 Cr1 C13 101.3(2) . . ?
N1 Cr1 C13 153.3(2) 2_666 . ?
C11 Cr1 C13 61.1(2) . . ?
C12 Cr1 C13 36.6(2) . . ?
C15 Cr1 C13 60.7(2) . . ?
N1 Cr1 C14 135.9(2) . . ?
N1 Cr1 C14 133.0(2) 2_666 . ?
C11 Cr1 C14 60.2(2) . . ?
C12 Cr1 C14 60.1(2) . . ?
C15 Cr1 C14 35.8(2) . . ?
C13 Cr1 C14 36.0(2) . . ?
N1 Cr1 Cl1 100.53(17) . . ?
N1 Cr1 Cl1 98.84(16) 2_666 . ?
C11 Cr1 Cl1 140.10(17) . . ?
C12 Cr1 Cl1 139.44(19) . . ?
C15 Cr1 Cl1 103.50(17) . . ?
C13 Cr1 Cl1 102.83(18) . . ?
C14 Cr1 Cl1 85.13(17) . . ?
N1 Cr1 Cr1 45.14(16) . 2_666 ?
N1 Cr1 Cr1 44.58(16) 2_666 2_666 ?
C11 Cr1 Cr1 110.81(17) . 2_666 ?
C12 Cr1 Cr1 112.23(17) . 2_666 ?
C15 Cr1 Cr1 137.56(18) . 2_666 ?
C13 Cr1 Cr1 140.43(18) . 2_666 ?
C14 Cr1 Cr1 170.95(18) . 2_666 ?
Cl1 Cr1 Cr1 103.72(7) . 2_666 ?
C1 N1 Cr1 135.9(4) . . ?
C1 N1 Cr1 133.8(4) . 2_666 ?
Cr1 N1 Cr1 90.3(2) . 2_666 ?


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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2418694'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_date             2024-07-04T17:23:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H38 B2 Cr2'
_chemical_formula_sum            'C20 H38 B2 Cr2'
_chemical_formula_weight         404.12

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   11.1490(7)
_cell_length_b                   13.7517(9)
_cell_length_c                   14.7630(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.490(2)
_cell_angle_gamma                90
_cell_volume                     2218.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.37
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.00944
_diffrn_orient_matrix_ub_12      0.070774
_diffrn_orient_matrix_ub_13      -0.012482
_diffrn_orient_matrix_ub_21      0.083098
_diffrn_orient_matrix_ub_22      -0.000569
_diffrn_orient_matrix_ub_23      0.040892
_diffrn_orient_matrix_ub_31      0.037189
_diffrn_orient_matrix_ub_32      -0.016694
_diffrn_orient_matrix_ub_33      -0.054313
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_number            59339
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             4542
_reflns_number_gt                3648
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+0.7847P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4542
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.526
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.336

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C11 C 0.5840(3) 0.8013(2) 0.1099(2) 0.0346(6) Uani 1 1 d . . . . .
C12 C 0.6953(3) 0.7967(2) 0.17299(19) 0.0316(6) Uani 1 1 d . . . . .
C13 C 0.7560(3) 0.7085(2) 0.15563(19) 0.0297(6) Uani 1 1 d . . . . .
C14 C 0.6817(3) 0.6603(2) 0.08077(19) 0.0297(6) Uani 1 1 d . . . . .
C15 C 0.5728(3) 0.7154(2) 0.05371(19) 0.0340(6) Uani 1 1 d . . . . .
C16 C 0.4914(4) 0.8829(3) 0.0978(3) 0.0556(10) Uani 1 1 d . . . . .
H16A H 0.509297 0.926492 0.151291 0.083 Uiso 1 1 calc R U . . .
H16B H 0.409004 0.855767 0.092597 0.083 Uiso 1 1 calc R U . . .
H16C H 0.495732 0.919447 0.041514 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7479(3) 0.8711(2) 0.2448(2) 0.0467(8) Uani 1 1 d . . . . .
H17A H 0.823087 0.898166 0.230187 0.07 Uiso 1 1 calc R U . . .
H17B H 0.766477 0.840157 0.305789 0.07 Uiso 1 1 calc R U . . .
H17C H 0.688251 0.923382 0.245139 0.07 Uiso 1 1 calc R U . . .
C18 C 0.8800(3) 0.6759(2) 0.2056(2) 0.0432(8) Uani 1 1 d . . . . .
H18A H 0.882895 0.604728 0.207329 0.065 Uiso 1 1 calc R U . . .
H18B H 0.895633 0.70141 0.268839 0.065 Uiso 1 1 calc R U . . .
H18C H 0.942547 0.700418 0.17321 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7141(3) 0.5677(2) 0.0365(2) 0.0447(8) Uani 1 1 d . . . . .
H19A H 0.778908 0.580983 0.002016 0.067 Uiso 1 1 calc R U . . .
H19B H 0.641577 0.542879 -0.005929 0.067 Uiso 1 1 calc R U . . .
H19C H 0.742808 0.519203 0.084479 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4689(3) 0.6920(3) -0.0246(2) 0.0513(9) Uani 1 1 d . . . . .
H20A H 0.476643 0.730791 -0.078826 0.077 Uiso 1 1 calc R U . . .
H20B H 0.391125 0.707225 -0.006464 0.077 Uiso 1 1 calc R U . . .
H20C H 0.471111 0.622705 -0.039691 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4110(3) 0.8328(2) 0.3823(2) 0.0319(6) Uani 1 1 d . . . . .
C22 C 0.4799(3) 0.7797(2) 0.45715(19) 0.0323(6) Uani 1 1 d . . . . .
C23 C 0.4088(3) 0.6965(2) 0.4724(2) 0.0397(8) Uani 1 1 d . . . . .
C24 C 0.3016(3) 0.6970(2) 0.4055(2) 0.0410(8) Uani 1 1 d . . . . .
C25 C 0.3023(3) 0.7801(2) 0.3479(2) 0.0377(7) Uani 1 1 d . . . . .
C26 C 0.4439(3) 0.9310(2) 0.3503(2) 0.0449(8) Uani 1 1 d . . . . .
H26A H 0.420436 0.981272 0.390412 0.067 Uiso 1 1 calc R U . . .
H26B H 0.400452 0.941708 0.28654 0.067 Uiso 1 1 calc R U . . .
H26C H 0.532383 0.934028 0.352935 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6001(3) 0.8094(3) 0.5152(2) 0.0459(8) Uani 1 1 d . . . . .
H27A H 0.644431 0.850425 0.478638 0.069 Uiso 1 1 calc R U . . .
H27B H 0.648754 0.751289 0.535972 0.069 Uiso 1 1 calc R U . . .
H27C H 0.58587 0.845927 0.569102 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4469(4) 0.6231(3) 0.5479(3) 0.0626(12) Uani 1 1 d . . . . .
H28A H 0.42422 0.646494 0.604902 0.094 Uiso 1 1 calc R U . . .
H28B H 0.535788 0.61376 0.55841 0.094 Uiso 1 1 calc R U . . .
H28C H 0.405722 0.561144 0.529712 0.094 Uiso 1 1 calc R U . . .
C29 C 0.2002(4) 0.6221(3) 0.3952(3) 0.0638(12) Uani 1 1 d . . . . .
H29A H 0.231963 0.562054 0.426895 0.096 Uiso 1 1 calc R U . . .
H29B H 0.169751 0.608548 0.329471 0.096 Uiso 1 1 calc R U . . .
H29C H 0.133234 0.647274 0.422564 0.096 Uiso 1 1 calc R U . . .
C30 C 0.2014(3) 0.8112(3) 0.2705(3) 0.0602(10) Uani 1 1 d . . . . .
H30A H 0.140303 0.848258 0.295566 0.09 Uiso 1 1 calc R U . . .
H30B H 0.16267 0.753669 0.23799 0.09 Uiso 1 1 calc R U . . .
H30C H 0.23513 0.852111 0.227289 0.09 Uiso 1 1 calc R U . . .
B1 B 0.6619(4) 0.6210(3) 0.3547(2) 0.0400(8) Uani 1 1 d . . . . .
B2 B 0.3910(3) 0.5932(3) 0.1968(3) 0.0393(8) Uani 1 1 d . . . . .
Cr1 Cr 0.58237(4) 0.66897(3) 0.20037(3) 0.02985(16) Uani 1 1 d . . . . .
Cr2 Cr 0.46159(4) 0.68630(3) 0.33199(3) 0.03231(16) Uani 1 1 d . . . . .
H24 H 0.312(4) 0.578(3) 0.149(3) 0.057(11) Uiso 1 1 d . . . . .
H13 H 0.663(3) 0.578(3) 0.284(2) 0.048(10) Uiso 1 1 d . . . . .
H23 H 0.469(3) 0.559(3) 0.169(2) 0.048(10) Uiso 1 1 d . . . . .
H12 H 0.579(3) 0.584(2) 0.380(2) 0.042(9) Uiso 1 1 d . . . . .
H22 H 0.389(3) 0.565(3) 0.268(2) 0.045(9) Uiso 1 1 d . . . . .
H14 H 0.754(3) 0.619(3) 0.410(3) 0.056(10) Uiso 1 1 d . . . . .
H11 H 0.649(3) 0.698(3) 0.343(2) 0.050(10) Uiso 1 1 d . . . . .
H21 H 0.397(4) 0.675(3) 0.198(3) 0.057(11) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C12 1.397(4) . ?
C11 C15 1.435(4) . ?
C11 C16 1.512(4) . ?
C11 Cr1 2.259(3) . ?
C12 C13 1.436(4) . ?
C12 C17 1.506(4) . ?
C12 Cr1 2.244(3) . ?
C13 C14 1.408(4) . ?
C13 C18 1.499(4) . ?
C13 Cr1 2.234(3) . ?
C14 C15 1.419(4) . ?
C14 C19 1.508(4) . ?
C14 Cr1 2.266(3) . ?
C15 C20 1.499(4) . ?
C15 Cr1 2.239(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.416(4) . ?
C21 C25 1.417(4) . ?
C21 C26 1.500(4) . ?
C21 Cr2 2.257(3) . ?
C22 C23 1.435(4) . ?
C22 C27 1.496(4) . ?
C22 Cr2 2.226(3) . ?
C23 C24 1.391(5) . ?
C23 C28 1.501(5) . ?
C23 Cr2 2.269(3) . ?
C24 C25 1.425(5) . ?
C24 C29 1.515(4) . ?
C24 Cr2 2.270(3) . ?
C25 C30 1.498(5) . ?
C25 Cr2 2.245(3) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
B1 Cr1 2.368(4) . ?
B1 Cr2 2.369(4) . ?
B1 H13 1.20(3) . ?
B1 H12 1.18(3) . ?
B1 H14 1.18(4) . ?
B1 H11 1.09(4) . ?
B2 Cr1 2.365(3) . ?
B2 Cr2 2.370(3) . ?
B2 H24 1.03(4) . ?
B2 H23 1.13(3) . ?
B2 H22 1.12(3) . ?
B2 H21 1.13(4) . ?
Cr1 Cr2 2.5861(6) . ?
Cr1 H13 1.86(4) . ?
Cr1 H23 1.96(3) . ?
Cr2 H12 1.95(3) . ?
Cr2 H22 2.01(3) . ?
Cr2 H21 1.97(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
C12 C11 C15 108.2(3) . . ?
C12 C11 C16 127.5(3) . . ?
C15 C11 C16 124.3(3) . . ?
C12 C11 Cr1 71.36(16) . . ?
C15 C11 Cr1 70.66(16) . . ?
C16 C11 Cr1 125.7(2) . . ?
C11 C12 C13 107.9(3) . . ?
C11 C12 C17 127.4(3) . . ?
C13 C12 C17 124.6(3) . . ?
C11 C12 Cr1 72.50(17) . . ?
C13 C12 Cr1 70.90(15) . . ?
C17 C12 Cr1 124.0(2) . . ?
C14 C13 C12 108.2(3) . . ?
C14 C13 C18 125.9(3) . . ?
C12 C13 C18 125.8(3) . . ?
C14 C13 Cr1 73.04(16) . . ?
C12 C13 Cr1 71.68(15) . . ?
C18 C13 Cr1 123.4(2) . . ?
C13 C14 C15 107.9(3) . . ?
C13 C14 C19 125.7(3) . . ?
C15 C14 C19 126.4(3) . . ?
C13 C14 Cr1 70.51(15) . . ?
C15 C14 Cr1 70.61(15) . . ?
C19 C14 Cr1 125.35(19) . . ?
C14 C15 C11 107.8(3) . . ?
C14 C15 C20 126.1(3) . . ?
C11 C15 C20 126.0(3) . . ?
C14 C15 Cr1 72.69(16) . . ?
C11 C15 Cr1 72.13(15) . . ?
C20 C15 Cr1 124.4(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 108.0(3) . . ?
C22 C21 C26 125.5(3) . . ?
C25 C21 C26 126.3(3) . . ?
C22 C21 Cr2 70.43(16) . . ?
C25 C21 Cr2 71.20(16) . . ?
C26 C21 Cr2 127.4(2) . . ?
C21 C22 C23 107.6(3) . . ?
C21 C22 C27 126.3(3) . . ?
C23 C22 C27 125.9(3) . . ?
C21 C22 Cr2 72.76(16) . . ?
C23 C22 Cr2 73.02(16) . . ?
C27 C22 Cr2 123.8(2) . . ?
C24 C23 C22 107.9(3) . . ?
C24 C23 C28 127.3(3) . . ?
C22 C23 C28 124.7(3) . . ?
C24 C23 Cr2 72.17(17) . . ?
C22 C23 Cr2 69.76(15) . . ?
C28 C23 Cr2 123.4(2) . . ?
C23 C24 C25 108.8(3) . . ?
C23 C24 C29 126.0(3) . . ?
C25 C24 C29 125.3(4) . . ?
C23 C24 Cr2 72.14(17) . . ?
C25 C24 Cr2 70.65(16) . . ?
C29 C24 Cr2 123.4(2) . . ?
C21 C25 C24 107.6(3) . . ?
C21 C25 C30 125.9(3) . . ?
C24 C25 C30 126.3(3) . . ?
C21 C25 Cr2 72.11(16) . . ?
C24 C25 Cr2 72.55(17) . . ?
C30 C25 Cr2 125.0(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cr1 B1 Cr2 66.19(10) . . ?
Cr1 B1 H13 51.1(17) . . ?
Cr2 B1 H13 103.9(17) . . ?
Cr1 B1 H12 104.8(16) . . ?
Cr2 B1 H12 55.1(16) . . ?
H13 B1 H12 102(2) . . ?
Cr1 B1 H14 141.7(18) . . ?
Cr2 B1 H14 140.5(18) . . ?
H13 B1 H14 116(2) . . ?
H12 B1 H14 113(2) . . ?
Cr1 B1 H11 63.7(19) . . ?
Cr2 B1 H11 60.6(19) . . ?
H13 B1 H11 112(3) . . ?
H12 B1 H11 112(3) . . ?
H14 B1 H11 102(3) . . ?
Cr1 B2 Cr2 66.21(9) . . ?
Cr1 B2 H24 138(2) . . ?
Cr2 B2 H24 141(2) . . ?
Cr1 B2 H23 55.7(18) . . ?
Cr2 B2 H23 112.2(18) . . ?
H24 B2 H23 106(3) . . ?
Cr1 B2 H22 108.5(18) . . ?
Cr2 B2 H22 57.6(18) . . ?
H24 B2 H22 113(3) . . ?
H23 B2 H22 111(3) . . ?
Cr1 B2 H21 61(2) . . ?
Cr2 B2 H21 56(2) . . ?
H24 B2 H21 105(3) . . ?
H23 B2 H21 112(3) . . ?
H22 B2 H21 110(3) . . ?
C13 Cr1 C15 61.45(11) . . ?
C13 Cr1 C12 37.42(10) . . ?
C15 Cr1 C12 61.53(11) . . ?
C13 Cr1 C11 61.31(11) . . ?
C15 Cr1 C11 37.21(11) . . ?
C12 Cr1 C11 36.14(11) . . ?
C13 Cr1 C14 36.45(10) . . ?
C15 Cr1 C14 36.70(11) . . ?
C12 Cr1 C14 61.43(10) . . ?
C11 Cr1 C14 61.26(10) . . ?
C13 Cr1 B2 158.68(11) . . ?
C15 Cr1 B2 103.57(12) . . ?
C12 Cr1 B2 151.24(13) . . ?
C11 Cr1 B2 117.04(14) . . ?
C14 Cr1 B2 122.55(11) . . ?
C13 Cr1 B1 99.88(12) . . ?
C15 Cr1 B1 161.13(12) . . ?
C12 Cr1 B1 105.99(13) . . ?
C11 Cr1 B1 138.39(13) . . ?
C14 Cr1 B1 125.97(12) . . ?
B2 Cr1 B1 93.56(14) . . ?
C13 Cr1 Cr2 144.24(8) . . ?
C15 Cr1 Cr2 140.22(8) . . ?
C12 Cr1 Cr2 117.26(7) . . ?
C11 Cr1 Cr2 115.88(8) . . ?
C14 Cr1 Cr2 176.85(8) . . ?
B2 Cr1 Cr2 56.98(8) . . ?
B1 Cr1 Cr2 56.92(9) . . ?
C13 Cr1 H13 91.5(10) . . ?
C15 Cr1 H13 139.3(11) . . ?
C12 Cr1 H13 115.5(11) . . ?
C11 Cr1 H13 151.0(11) . . ?
C14 Cr1 H13 103.6(11) . . ?
B2 Cr1 H13 92.0(11) . . ?
B1 Cr1 H13 30.0(11) . . ?
Cr2 Cr1 H13 79.5(10) . . ?
C13 Cr1 H23 132.3(10) . . ?
C15 Cr1 H23 95.0(10) . . ?
C12 Cr1 H23 156.5(10) . . ?
C11 Cr1 H23 124.0(10) . . ?
C14 Cr1 H23 99.7(10) . . ?
B2 Cr1 H23 28.4(10) . . ?
B1 Cr1 H23 96.5(10) . . ?
Cr2 Cr1 H23 80.8(10) . . ?
H13 Cr1 H23 81.1(15) . . ?
C22 Cr2 C25 61.66(11) . . ?
C22 Cr2 C21 36.81(11) . . ?
C25 Cr2 C21 36.70(11) . . ?
C22 Cr2 C23 37.22(11) . . ?
C25 Cr2 C23 60.94(12) . . ?
C21 Cr2 C23 61.10(11) . . ?
C22 Cr2 C24 61.10(11) . . ?
C25 Cr2 C24 36.80(12) . . ?
C21 Cr2 C24 60.87(10) . . ?
C23 Cr2 C24 35.68(13) . . ?
C22 Cr2 B1 99.99(12) . . ?
C25 Cr2 B1 161.20(13) . . ?
C21 Cr2 B1 125.62(13) . . ?
C23 Cr2 B1 107.64(13) . . ?
C24 Cr2 B1 139.96(13) . . ?
C22 Cr2 B2 166.16(12) . . ?
C25 Cr2 B2 105.16(13) . . ?
C21 Cr2 B2 134.15(14) . . ?
C23 Cr2 B2 134.43(12) . . ?
C24 Cr2 B2 106.09(12) . . ?
B1 Cr2 B2 93.42(14) . . ?
C22 Cr2 Cr1 134.53(8) . . ?
C25 Cr2 Cr1 132.29(9) . . ?
C21 Cr2 Cr1 122.09(8) . . ?
C23 Cr2 Cr1 163.87(10) . . ?
C24 Cr2 Cr1 160.33(10) . . ?
B1 Cr2 Cr1 56.89(9) . . ?
B2 Cr2 Cr1 56.81(8) . . ?
C22 Cr2 H12 99.8(10) . . ?
C25 Cr2 H12 149.5(10) . . ?
C21 Cr2 H12 135.7(10) . . ?
C23 Cr2 H12 89.4(10) . . ?
C24 Cr2 H12 114.0(10) . . ?
B1 Cr2 H12 29.7(10) . . ?
B2 Cr2 H12 90.2(10) . . ?
Cr1 Cr2 H12 78.2(10) . . ?
C22 Cr2 H22 146.4(10) . . ?
C25 Cr2 H22 105.8(10) . . ?
C21 Cr2 H22 142.4(10) . . ?
C23 Cr2 H22 109.2(10) . . ?
C24 Cr2 H22 89.8(10) . . ?
B1 Cr2 H22 91.9(10) . . ?
B2 Cr2 H22 28.2(10) . . ?
Cr1 Cr2 H22 77.9(10) . . ?
H12 Cr2 H22 75.6(14) . . ?
C22 Cr2 H21 146.4(11) . . ?
C25 Cr2 H21 90.7(11) . . ?
C21 Cr2 H21 109.6(11) . . ?
C23 Cr2 H21 144.3(12) . . ?
C24 Cr2 H21 108.7(12) . . ?
B1 Cr2 H21 104.9(12) . . ?
B2 Cr2 H21 28.2(11) . . ?
Cr1 Cr2 H21 51.6(12) . . ?
H12 Cr2 H21 113.0(15) . . ?
H22 Cr2 H21 55.2(14) . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-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_5
_database_code_depnum_ccdc_archive 'CCDC 2418693'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_date             2024-07-04T18:08:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C17 H23 Cr'
_chemical_formula_sum            'C17 H23 Cr'
_chemical_formula_weight         279.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   10.5776(4)
_cell_length_b                   12.2828(6)
_cell_length_c                   10.9543(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1423.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.015109
_diffrn_orient_matrix_ub_12      0.035852
_diffrn_orient_matrix_ub_13      -0.073734
_diffrn_orient_matrix_ub_21      0.025179
_diffrn_orient_matrix_ub_22      -0.079081
_diffrn_orient_matrix_ub_23      -0.03441
_diffrn_orient_matrix_ub_31      -0.089864
_diffrn_orient_matrix_ub_32      -0.028185
_diffrn_orient_matrix_ub_33      0.002756
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_number            59888
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.317
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             1705
_reflns_number_gt                1588
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.3227P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1705
_refine_ls_number_parameters     119
_refine_ls_number_restraints     15
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.249

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4728(2) 0.75 0.5529(2) 0.0365(5) Uani 1 2 d DS T P . .
C2 C 0.5107(7) 0.8540(5) 0.5771(7) 0.0325(13) Uani 0.5 1 d D . P . .
H2 H 0.464005 0.912918 0.543519 0.039 Uiso 0.5 1 calc R U P . .
C3 C 0.6161(5) 0.8765(4) 0.6496(4) 0.0382(9) Uani 0.5 1 d D . P . .
H3 H 0.641258 0.949703 0.663608 0.046 Uiso 0.5 1 calc R U P . .
C4 C 0.6850(7) 0.7902(6) 0.7020(8) 0.047(2) Uani 0.5 1 d D . P . .
H4 H 0.75668 0.806304 0.751063 0.056 Uiso 0.5 1 calc R U P . .
C5 C 0.6509(6) 0.6815(6) 0.6840(7) 0.045(2) Uani 0.5 1 d D . P . .
H5 H 0.697348 0.623982 0.720702 0.054 Uiso 0.5 1 calc R U P . .
C6 C 0.5444(7) 0.6600(6) 0.6088(7) 0.047(2) Uani 0.5 1 d D . P . .
H6 H 0.519012 0.586943 0.594514 0.056 Uiso 0.5 1 calc R U P . .
C7 C 0.3639(4) 0.7142(4) 0.4704(4) 0.0536(13) Uani 0.5 1 d . . P . .
H7A H 0.28495 0.713974 0.517235 0.08 Uiso 0.5 1 calc R U P . .
H7B H 0.38065 0.640766 0.439356 0.08 Uiso 0.5 1 calc R U P . .
H7C H 0.356219 0.764883 0.4017 0.08 Uiso 0.5 1 calc R U P . .
C11 C 0.8627(2) 0.75 0.45898(19) 0.0234(4) Uani 1 2 d S T P . .
C12 C 0.80135(13) 0.65603(12) 0.41022(13) 0.0236(3) Uani 1 1 d . . . . .
C13 C 0.70202(14) 0.69212(12) 0.33189(12) 0.0231(3) Uani 1 1 d . . . . .
C14 C 0.9740(2) 0.75 0.5437(2) 0.0337(5) Uani 1 2 d S T P . .
H14A H 1.050356 0.729645 0.498438 0.051 Uiso 0.5 1 calc R U P . .
H14B H 0.959577 0.697462 0.609599 0.051 Uiso 0.5 1 calc R U P . .
H14C H 0.984927 0.822892 0.578558 0.051 Uiso 0.5 1 calc R U P . .
C15 C 0.83698(15) 0.53998(14) 0.43430(18) 0.0344(4) Uani 1 1 d . . . . .
H15A H 0.761533 0.493933 0.428704 0.052 Uiso 1 1 calc R U . . .
H15B H 0.873423 0.533853 0.51626 0.052 Uiso 1 1 calc R U . . .
H15C H 0.89928 0.516209 0.373684 0.052 Uiso 1 1 calc R U . . .
C16 C 0.61692(16) 0.62092(14) 0.25736(15) 0.0328(4) Uani 1 1 d . . . . .
H16A H 0.653341 0.610963 0.175859 0.049 Uiso 1 1 calc R U . . .
H16B H 0.533629 0.655261 0.250112 0.049 Uiso 1 1 calc R U . . .
H16C H 0.60809 0.549945 0.297319 0.049 Uiso 1 1 calc R U . . .
Cr1 Cr 0.66763(3) 0.75 0.51546(3) 0.02612(18) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(7) . ?
C1 C6 1.473(8) . ?
C1 C7 1.529(5) . ?
C1 Cr1 2.101(2) . ?
C2 C3 1.397(7) . ?
C2 Cr1 2.201(7) . ?
C2 H2 0.95 . ?
C2 H6 0.755(13) 8_575 ?
C3 C4 1.409(7) . ?
C3 Cr1 2.207(4) . ?
C3 H3 0.95 . ?
C3 H6 1.273(7) 8_575 ?
C4 C5 1.396(9) . ?
C4 C6 1.905(9) 8_575 ?
C4 Cr1 2.111(8) . ?
C4 H4 0.95 . ?
C5 C6 1.420(8) . ?
C5 Cr1 2.036(7) . ?
C5 H5 0.95 . ?
C6 Cr1 1.992(8) . ?
C6 H6 0.95 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C7 H7C 0.799(18) 8_575 ?
C11 C12 1.4280(19) . ?
C11 C12 1.4280(19) 8_575 ?
C11 C14 1.499(3) . ?
C11 Cr1 2.155(2) . ?
C12 C13 1.427(2) . ?
C12 C15 1.498(2) . ?
C12 Cr1 2.1592(14) . ?
C13 C13 1.422(3) 8_575 ?
C13 C16 1.497(2) . ?
C13 Cr1 2.1637(14) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C14 H14A 0.980(14) 8_575 ?
C14 H14B 0.98(3) 8_575 ?
C14 H14C 0.980(12) 8_575 ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.1(4) . . ?
C2 C1 C7 127.3(3) . . ?
C6 C1 C7 114.7(3) . . ?
C2 C1 Cr1 75.5(3) . . ?
C6 C1 Cr1 65.0(3) . . ?
C7 C1 Cr1 128.6(2) . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 Cr1 67.6(3) . . ?
C3 C2 Cr1 71.8(3) . . ?
C1 C2 H2 119 . . ?
C3 C2 H2 119 . . ?
Cr1 C2 H2 135.7 . . ?
C1 C2 H6 169.2(13) . 8_575 ?
C3 C2 H6 64.8(7) . 8_575 ?
Cr1 C2 H6 123.2(11) . 8_575 ?
H2 C2 H6 55 . 8_575 ?
C2 C3 C4 119.7(5) . . ?
C2 C3 Cr1 71.3(3) . . ?
C4 C3 Cr1 67.3(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
Cr1 C3 H3 134.8 . . ?
C4 C3 H6 151.1(7) . 8_575 ?
Cr1 C3 H6 97.6(4) . 8_575 ?
H3 C3 H6 88.2 . 8_575 ?
C5 C4 C3 121.9(7) . . ?
C5 C4 C6 91.7(6) . 8_575 ?
C5 C4 Cr1 67.5(6) . . ?
C3 C4 Cr1 74.7(4) . . ?
C6 C4 Cr1 59.2(3) 8_575 . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C4 H4 149.2 8_575 . ?
Cr1 C4 H4 131.7 . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 Cr1 73.2(6) . . ?
C6 C5 Cr1 67.7(4) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
Cr1 C5 H5 130.2 . . ?
C5 C6 C1 120.6(5) . . ?
C1 C6 C4 112.5(4) . 8_575 ?
C5 C6 Cr1 71.0(4) . . ?
C1 C6 Cr1 72.9(3) . . ?
C4 C6 Cr1 65.5(3) 8_575 . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C4 C6 H6 127.8 8_575 . ?
Cr1 C6 H6 128.6 . . ?
C1 C7 H7A 109.5 8_575 . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 8_575 . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 8_575 . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C7 H7C 123(2) 8_575 8_575 ?
C1 C7 H7C 123(2) . 8_575 ?
H7A C7 H7C 114 . 8_575 ?
H7B C7 H7C 89.3 . 8_575 ?
C12 C11 C12 107.86(18) . 8_575 ?
C12 C11 C14 126.06(9) . . ?
C12 C11 C14 126.06(9) 8_575 . ?
C12 C11 Cr1 70.85(10) . . ?
C12 C11 Cr1 70.85(10) 8_575 . ?
C14 C11 Cr1 125.05(16) . . ?
C13 C12 C11 107.98(13) . . ?
C13 C12 C15 125.92(14) . . ?
C11 C12 C15 126.08(14) . . ?
C13 C12 Cr1 70.90(8) . . ?
C11 C12 Cr1 70.49(10) . . ?
C15 C12 Cr1 125.41(11) . . ?
C13 C13 C12 108.09(8) 8_575 . ?
C13 C13 C16 125.74(9) 8_575 . ?
C12 C13 C16 126.10(14) . . ?
C13 C13 Cr1 70.82(4) 8_575 . ?
C12 C13 Cr1 70.55(8) . . ?
C16 C13 Cr1 126.70(11) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5(3) . 8_575 ?
H14B C14 H14A 132 . 8_575 ?
H14C C14 H14A 82.4 . 8_575 ?
C11 C14 H14B 109.5(5) . 8_575 ?
H14A C14 H14B 132 . 8_575 ?
H14B C14 H14B 82.4 . 8_575 ?
H14A C14 H14B 109.5 8_575 8_575 ?
C11 C14 H14C 109.5(3) . 8_575 ?
H14A C14 H14C 82.4 . 8_575 ?
H14C C14 H14C 132 . 8_575 ?
H14A C14 H14C 109.5 8_575 8_575 ?
H14B C14 H14C 109.5 8_575 8_575 ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 Cr1 C6 67.4(4) . 8_575 ?
C6 Cr1 C5 72.9(3) . 8_575 ?
C6 Cr1 C5 41.3(2) 8_575 8_575 ?
C6 Cr1 C5 41.3(2) . . ?
C6 Cr1 C5 72.9(3) 8_575 . ?
C5 Cr1 C5 48.8(4) 8_575 . ?
C6 Cr1 C1 42.1(2) . 8_575 ?
C6 Cr1 C1 42.1(2) 8_575 8_575 ?
C5 Cr1 C1 74.81(19) 8_575 8_575 ?
C5 Cr1 C1 74.81(19) . 8_575 ?
C6 Cr1 C1 42.1(2) . . ?
C6 Cr1 C1 42.1(2) 8_575 . ?
C5 Cr1 C1 74.81(19) 8_575 . ?
C5 Cr1 C1 74.81(19) . . ?
C1 Cr1 C1 0.00(15) 8_575 . ?
C6 Cr1 C4 71.9(3) . . ?
C6 Cr1 C4 55.3(3) 8_575 . ?
C5 Cr1 C4 14.8(3) 8_575 . ?
C5 Cr1 C4 39.3(3) . . ?
C1 Cr1 C4 84.1(2) 8_575 . ?
C1 Cr1 C4 84.1(2) . . ?
C6 Cr1 C4 55.3(3) . 8_575 ?
C6 Cr1 C4 71.9(3) 8_575 8_575 ?
C5 Cr1 C4 39.3(3) 8_575 8_575 ?
C5 Cr1 C4 14.8(3) . 8_575 ?
C1 Cr1 C4 84.1(2) 8_575 8_575 ?
C1 Cr1 C4 84.1(2) . 8_575 ?
C4 Cr1 C4 27.0(4) . 8_575 ?
C6 Cr1 C11 140.8(2) . . ?
C6 Cr1 C11 140.8(2) 8_575 . ?
C5 Cr1 C11 110.09(18) 8_575 . ?
C5 Cr1 C11 110.09(18) . . ?
C1 Cr1 C11 174.56(9) 8_575 . ?
C1 Cr1 C11 174.56(9) . . ?
C4 Cr1 C11 101.2(2) . . ?
C4 Cr1 C11 101.2(2) 8_575 . ?
C6 Cr1 C12 114.0(2) . . ?
C6 Cr1 C12 178.4(2) 8_575 . ?
C5 Cr1 C12 139.6(2) 8_575 . ?
C5 Cr1 C12 108.67(19) . . ?
C1 Cr1 C12 138.30(6) 8_575 . ?
C1 Cr1 C12 138.30(6) . . ?
C4 Cr1 C12 125.80(18) . . ?
C4 Cr1 C12 109.6(2) 8_575 . ?
C11 Cr1 C12 38.66(5) . . ?
C6 Cr1 C12 178.4(2) . 8_575 ?
C6 Cr1 C12 114.0(2) 8_575 8_575 ?
C5 Cr1 C12 108.7(2) 8_575 8_575 ?
C5 Cr1 C12 139.6(2) . 8_575 ?
C1 Cr1 C12 138.30(6) 8_575 8_575 ?
C1 Cr1 C12 138.30(6) . 8_575 ?
C4 Cr1 C12 109.6(2) . 8_575 ?
C4 Cr1 C12 125.80(19) 8_575 8_575 ?
C11 Cr1 C12 38.66(5) . 8_575 ?
C12 Cr1 C12 64.63(8) . 8_575 ?
C6 Cr1 C13 140.3(2) . 8_575 ?
C6 Cr1 C13 113.9(2) 8_575 8_575 ?
C5 Cr1 C13 136.2(2) 8_575 8_575 ?
C5 Cr1 C13 173.15(19) . 8_575 ?
C1 Cr1 C13 110.26(8) 8_575 8_575 ?
C1 Cr1 C13 110.26(8) . 8_575 ?
C4 Cr1 C13 144.0(2) . 8_575 ?
C4 Cr1 C13 164.19(19) 8_575 8_575 ?
C11 Cr1 C13 64.66(6) . 8_575 ?
C12 Cr1 C13 64.49(5) . 8_575 ?
C12 Cr1 C13 38.55(5) 8_575 8_575 ?


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

data_7
_database_code_depnum_ccdc_archive 'CCDC 2418695'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_date             2024-07-04T17:17:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C10 H23 B2 Cr'
_chemical_formula_sum            'C10 H23 B2 Cr'
_chemical_formula_weight         216.9

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   8.3464(3)
_cell_length_b                   13.5508(4)
_cell_length_c                   12.1711(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.8730(10)
_cell_angle_gamma                90
_cell_volume                     1294.58(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.089
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        Universidad de Alcal?
        Alcal? de Henares-Madrid
        Spain
;
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.929

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.108793
_diffrn_orient_matrix_ub_12      -0.017388
_diffrn_orient_matrix_ub_13      -0.063478
_diffrn_orient_matrix_ub_21      -0.063276
_diffrn_orient_matrix_ub_22      0.007624
_diffrn_orient_matrix_ub_23      0.056054
_diffrn_orient_matrix_ub_31      -0.019763
_diffrn_orient_matrix_ub_32      0.071312
_diffrn_orient_matrix_ub_33      -0.021471
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_number            36653
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.329
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             2966
_reflns_number_gt                2702
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+0.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2966
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.176

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C11 C 0.5065(2) 0.47720(13) 0.24125(14) 0.0242(3) Uani 1 1 d . . . . .
C12 C 0.3388(2) 0.43727(11) 0.20575(14) 0.0228(3) Uani 1 1 d . . . . .
C13 C 0.3216(2) 0.38106(12) 0.30021(14) 0.0223(3) Uani 1 1 d . . . . .
C14 C 0.4806(2) 0.38420(12) 0.39349(14) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.5952(2) 0.44306(12) 0.35676(14) 0.0229(3) Uani 1 1 d . . . . .
C16 C 0.5765(3) 0.54583(14) 0.17224(17) 0.0366(4) Uani 1 1 d . . . . .
H16A H 0.5914 0.6116 0.2077 0.055 Uiso 1 1 calc R U . . .
H16B H 0.4972 0.5497 0.0917 0.055 Uiso 1 1 calc R U . . .
H16C H 0.6868 0.5211 0.1722 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2029(2) 0.44991(14) 0.08851(15) 0.0316(4) Uani 1 1 d . . . . .
H17A H 0.2474 0.4897 0.0381 0.047 Uiso 1 1 calc R U . . .
H17B H 0.1043 0.4833 0.0981 0.047 Uiso 1 1 calc R U . . .
H17C H 0.1683 0.385 0.0528 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1619(2) 0.33217(15) 0.30171(17) 0.0322(4) Uani 1 1 d . . . . .
H18A H 0.1907 0.2789 0.3597 0.048 Uiso 1 1 calc R U . . .
H18B H 0.1005 0.3047 0.2243 0.048 Uiso 1 1 calc R U . . .
H18C H 0.0897 0.3808 0.3221 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5217(2) 0.33608(15) 0.51040(15) 0.0311(4) Uani 1 1 d . . . . .
H19A H 0.5179 0.3855 0.5683 0.047 Uiso 1 1 calc R U . . .
H19B H 0.6361 0.3072 0.5335 0.047 Uiso 1 1 calc R U . . .
H19C H 0.4383 0.2841 0.5061 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7760(2) 0.46615(15) 0.42898(16) 0.0334(4) Uani 1 1 d . . . . .
H20A H 0.8366 0.4906 0.3782 0.05 Uiso 1 1 calc R U . . .
H20B H 0.832 0.4062 0.469 0.05 Uiso 1 1 calc R U . . .
H20C H 0.7777 0.5167 0.487 0.05 Uiso 1 1 calc R U . . .
B1 B 0.4562(3) 0.15166(17) 0.2668(2) 0.0396(5) Uani 1 1 d . . . . .
B2 B 0.6836(3) 0.2951(2) 0.1221(2) 0.0414(5) Uani 1 1 d . . . . .
Cr1 Cr 0.52017(3) 0.31425(2) 0.24150(2) 0.01862(11) Uani 1 1 d . . . . .
H14 H 0.494(3) 0.081(2) 0.234(2) 0.043(7) Uiso 1 1 d . . . . .
H12 H 0.579(4) 0.1956(18) 0.323(2) 0.048(7) Uiso 1 1 d . . . . .
H11 H 0.387(3) 0.2066(18) 0.186(2) 0.044(7) Uiso 1 1 d . . . . .
H13 H 0.372(3) 0.137(2) 0.323(2) 0.059(8) Uiso 1 1 d . . . . .
H22 H 0.733(3) 0.3027(16) 0.220(2) 0.040(6) Uiso 1 1 d . . . . .
H24 H 0.706(4) 0.218(2) 0.100(2) 0.064(8) Uiso 1 1 d . . . . .
H21 H 0.537(3) 0.3114(16) 0.089(2) 0.044(7) Uiso 1 1 d . . . . .
H23 H 0.744(4) 0.357(2) 0.089(3) 0.068(9) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C12 1.424(2) . ?
C11 C15 1.425(2) . ?
C11 C16 1.499(2) . ?
C11 Cr1 2.2111(17) . ?
C12 C13 1.426(2) . ?
C12 C17 1.500(2) . ?
C12 Cr1 2.1936(15) . ?
C13 C14 1.424(2) . ?
C13 C18 1.494(2) . ?
C13 Cr1 2.2093(16) . ?
C14 C15 1.429(2) . ?
C14 C19 1.495(2) . ?
C14 Cr1 2.2012(16) . ?
C15 C20 1.499(2) . ?
C15 Cr1 2.1931(16) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
B1 Cr1 2.312(2) . ?
B1 H14 1.13(3) . ?
B1 H12 1.18(3) . ?
B1 H11 1.22(3) . ?
B1 H13 1.15(3) . ?
B2 Cr1 2.322(2) . ?
B2 H22 1.13(2) . ?
B2 H24 1.11(3) . ?
B2 H21 1.17(3) . ?
B2 H23 1.13(3) . ?
Cr1 H12 1.86(3) . ?
Cr1 H11 1.82(3) . ?
Cr1 H22 1.89(3) . ?
Cr1 H21 1.91(3) . ?

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
C12 C11 C15 107.65(15) . . ?
C12 C11 C16 126.61(15) . . ?
C15 C11 C16 125.71(15) . . ?
C12 C11 Cr1 70.48(9) . . ?
C15 C11 Cr1 70.44(9) . . ?
C16 C11 Cr1 126.20(13) . . ?
C11 C12 C13 108.43(14) . . ?
C11 C12 C17 126.33(16) . . ?
C13 C12 C17 125.23(16) . . ?
C11 C12 Cr1 71.81(9) . . ?
C13 C12 Cr1 71.70(9) . . ?
C17 C12 Cr1 121.53(11) . . ?
C14 C13 C12 107.76(14) . . ?
C14 C13 C18 126.65(16) . . ?
C12 C13 C18 125.53(15) . . ?
C14 C13 Cr1 70.86(9) . . ?
C12 C13 Cr1 70.50(9) . . ?
C18 C13 Cr1 126.35(12) . . ?
C13 C14 C15 107.97(14) . . ?
C13 C14 C19 126.60(16) . . ?
C15 C14 C19 125.42(15) . . ?
C13 C14 Cr1 71.48(9) . . ?
C15 C14 Cr1 70.72(9) . . ?
C19 C14 Cr1 124.08(12) . . ?
C11 C15 C14 108.16(14) . . ?
C11 C15 C20 126.32(16) . . ?
C14 C15 C20 125.51(15) . . ?
C11 C15 Cr1 71.81(9) . . ?
C14 C15 Cr1 71.34(9) . . ?
C20 C15 Cr1 123.55(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cr1 B1 H14 131.3(13) . . ?
Cr1 B1 H12 53.3(12) . . ?
H14 B1 H12 110.0(17) . . ?
Cr1 B1 H11 51.4(12) . . ?
H14 B1 H11 110.3(16) . . ?
H12 B1 H11 104.0(19) . . ?
Cr1 B1 H13 117.0(14) . . ?
H14 B1 H13 111.7(19) . . ?
H12 B1 H13 109.2(19) . . ?
H11 B1 H13 111.4(18) . . ?
Cr1 B2 H22 53.8(13) . . ?
Cr1 B2 H24 116.2(16) . . ?
H22 B2 H24 108.4(18) . . ?
Cr1 B2 H21 55.3(13) . . ?
H22 B2 H21 108.4(18) . . ?
H24 B2 H21 109.4(18) . . ?
Cr1 B2 H23 124.8(16) . . ?
H22 B2 H23 105.4(19) . . ?
H24 B2 H23 119(2) . . ?
H21 B2 H23 105.9(19) . . ?
C15 Cr1 C12 63.23(6) . . ?
C15 Cr1 C14 37.94(6) . . ?
C12 Cr1 C14 63.18(6) . . ?
C15 Cr1 C13 63.21(6) . . ?
C12 Cr1 C13 37.80(6) . . ?
C14 Cr1 C13 37.66(6) . . ?
C15 Cr1 C11 37.76(6) . . ?
C12 Cr1 C11 37.72(6) . . ?
C14 Cr1 C11 63.17(6) . . ?
C13 Cr1 C11 63.07(6) . . ?
C15 Cr1 B1 134.57(8) . . ?
C12 Cr1 B1 125.15(8) . . ?
C14 Cr1 B1 101.01(8) . . ?
C13 Cr1 B1 96.60(8) . . ?
C11 Cr1 B1 159.67(8) . . ?
C15 Cr1 B2 112.89(9) . . ?
C12 Cr1 B2 118.28(8) . . ?
C14 Cr1 B2 149.58(9) . . ?
C13 Cr1 B2 155.98(8) . . ?
C11 Cr1 B2 98.75(8) . . ?
B1 Cr1 B2 100.84(9) . . ?
C15 Cr1 H12 112.4(8) . . ?
C12 Cr1 H12 143.2(9) . . ?
C14 Cr1 H12 90.8(9) . . ?
C13 Cr1 H12 105.9(9) . . ?
C11 Cr1 H12 150.1(8) . . ?
B1 Cr1 H12 30.5(8) . . ?
B2 Cr1 H12 97.5(9) . . ?
C15 Cr1 H11 151.8(8) . . ?
C12 Cr1 H11 103.9(8) . . ?
C14 Cr1 H11 114.3(8) . . ?
C13 Cr1 H11 91.0(8) . . ?
C11 Cr1 H11 140.8(8) . . ?
B1 Cr1 H11 31.4(8) . . ?
B2 Cr1 H11 95.3(8) . . ?
H12 Cr1 H11 61.6(13) . . ?
C15 Cr1 H22 94.3(7) . . ?
C12 Cr1 H22 130.9(7) . . ?
C14 Cr1 H22 124.6(7) . . ?
C13 Cr1 H22 157.3(7) . . ?
C11 Cr1 H22 97.7(7) . . ?
B1 Cr1 H22 102.1(7) . . ?
B2 Cr1 H22 28.9(7) . . ?
H12 Cr1 H22 84.8(11) . . ?
H11 Cr1 H22 111.6(11) . . ?
C15 Cr1 H21 122.6(7) . . ?
C12 Cr1 H21 95.6(7) . . ?
C14 Cr1 H21 155.2(7) . . ?
C13 Cr1 H21 129.4(8) . . ?
C11 Cr1 H21 92.3(7) . . ?
B1 Cr1 H21 101.9(7) . . ?
B2 Cr1 H21 30.2(8) . . ?
H12 Cr1 H21 113.9(11) . . ?
H11 Cr1 H21 81.9(11) . . ?
H22 Cr1 H21 58.8(11) . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-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_9
_database_code_depnum_ccdc_archive 'CCDC 2418696'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_date             2024-07-05T11:34:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H76 Al4 Cr4, 1.5(C7 H8)'
_chemical_formula_sum            'C50.50 H88 Al4 Cr4'
_chemical_formula_weight         1011.12

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   14.1459(5)
_cell_length_b                   21.5739(8)
_cell_length_c                   18.3597(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.0970(10)
_cell_angle_gamma                90
_cell_volume                     5457.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2156

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.004233
_diffrn_orient_matrix_ub_12      -0.043745
_diffrn_orient_matrix_ub_13      -0.018466
_diffrn_orient_matrix_ub_21      -0.072445
_diffrn_orient_matrix_ub_22      0.002827
_diffrn_orient_matrix_ub_23      -0.01254
_diffrn_orient_matrix_ub_31      0.001305
_diffrn_orient_matrix_ub_32      0.015063
_diffrn_orient_matrix_ub_33      -0.051274
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_number            152986
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.9
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             12518
_reflns_number_gt                10934
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+3.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12518
_refine_ls_number_parameters     517
_refine_ls_number_restraints     85
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.235

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

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
C11 C 0.40786(17) 0.40541(11) 0.89410(13) 0.0274(5) Uani 1 1 d . . . . .
C12 C 0.32929(16) 0.41758(11) 0.83118(13) 0.0260(5) Uani 1 1 d . . . . .
C13 C 0.34917(18) 0.38594(11) 0.76825(13) 0.0279(5) Uani 1 1 d . . . . .
C14 C 0.4376(2) 0.35474(11) 0.79064(15) 0.0320(5) Uani 1 1 d . . . . .
C15 C 0.4749(2) 0.36646(11) 0.86811(15) 0.0336(5) Uani 1 1 d . . . . .
C16 C 0.4127(2) 0.42355(16) 0.97349(15) 0.0465(7) Uani 1 1 d . . . . .
H16A H 0.382679 0.391125 0.998085 0.07 Uiso 1 1 calc R U . . .
H16B H 0.377901 0.462691 0.974601 0.07 Uiso 1 1 calc R U . . .
H16C H 0.480695 0.428711 0.999811 0.07 Uiso 1 1 calc R U . . .
C17 C 0.2382(2) 0.45264(14) 0.83257(19) 0.0435(7) Uani 1 1 d . . . . .
H17A H 0.213917 0.472718 0.784061 0.065 Uiso 1 1 calc R U . . .
H17B H 0.252138 0.48421 0.87193 0.065 Uiso 1 1 calc R U . . .
H17C H 0.189053 0.423898 0.842639 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2837(2) 0.38298(15) 0.69149(15) 0.0461(7) Uani 1 1 d . . . . .
H18A H 0.322922 0.377329 0.65429 0.069 Uiso 1 1 calc R U . . .
H18B H 0.246727 0.421639 0.681202 0.069 Uiso 1 1 calc R U . . .
H18C H 0.238813 0.348035 0.688888 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4810(3) 0.31327(13) 0.7412(2) 0.0567(9) Uani 1 1 d . . . . .
H19A H 0.45463 0.271337 0.741829 0.085 Uiso 1 1 calc R U . . .
H19B H 0.551702 0.312067 0.759518 0.085 Uiso 1 1 calc R U . . .
H19C H 0.46516 0.329359 0.689938 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5657(3) 0.33778(17) 0.9147(2) 0.0611(10) Uani 1 1 d . . . . .
H20A H 0.593702 0.365532 0.956298 0.092 Uiso 1 1 calc R U . . .
H20B H 0.61283 0.331244 0.883688 0.092 Uiso 1 1 calc R U . . .
H20C H 0.549819 0.297905 0.93455 0.092 Uiso 1 1 calc R U . . .
C21 C 0.87714(17) 0.57508(13) 0.91501(14) 0.0326(5) Uani 1 1 d . . . . .
C22 C 0.87404(17) 0.50905(13) 0.92402(13) 0.0313(5) Uani 1 1 d . . . . .
C23 C 0.90967(17) 0.48194(13) 0.86389(15) 0.0353(6) Uani 1 1 d . . . . .
C24 C 0.93373(17) 0.53089(15) 0.82037(15) 0.0377(6) Uani 1 1 d . . . . .
C25 C 0.91408(17) 0.58784(14) 0.85114(16) 0.0372(6) Uani 1 1 d . . . . .
C26 C 0.8556(3) 0.62256(16) 0.96857(18) 0.0533(8) Uani 1 1 d . . . . .
H26A H 0.915965 0.634406 1.003664 0.08 Uiso 1 1 calc R U . . .
H26B H 0.810279 0.605126 0.996336 0.08 Uiso 1 1 calc R U . . .
H26C H 0.826457 0.659199 0.940738 0.08 Uiso 1 1 calc R U . . .
C27 C 0.8493(2) 0.47565(17) 0.98833(17) 0.0504(8) Uani 1 1 d . . . . .
H27A H 0.82317 0.434624 0.971942 0.076 Uiso 1 1 calc R U . . .
H27B H 0.800682 0.499402 1.00699 0.076 Uiso 1 1 calc R U . . .
H27C H 0.907903 0.470965 1.028341 0.076 Uiso 1 1 calc R U . . .
C28 C 0.9280(2) 0.41481(16) 0.8542(2) 0.0581(9) Uani 1 1 d . . . . .
H28A H 0.912816 0.404594 0.800828 0.087 Uiso 1 1 calc R U . . .
H28B H 0.886855 0.390152 0.879544 0.087 Uiso 1 1 calc R U . . .
H28C H 0.996385 0.405503 0.875947 0.087 Uiso 1 1 calc R U . . .
C29 C 0.9783(2) 0.5243(2) 0.7537(2) 0.0639(10) Uani 1 1 d . . . . .
H29A H 0.956089 0.558245 0.718554 0.096 Uiso 1 1 calc R U . . .
H29B H 0.958656 0.484566 0.728913 0.096 Uiso 1 1 calc R U . . .
H29C H 1.049186 0.525674 0.770191 0.096 Uiso 1 1 calc R U . . .
C30 C 0.9344(2) 0.65100(17) 0.8240(2) 0.0618(10) Uani 1 1 d . . . . .
H30A H 0.999255 0.66451 0.850449 0.093 Uiso 1 1 calc R U . . .
H30B H 0.885872 0.680425 0.833532 0.093 Uiso 1 1 calc R U . . .
H30C H 0.931436 0.649292 0.770141 0.093 Uiso 1 1 calc R U . . .
C31 C 0.5716(3) 0.60651(13) 0.46961(15) 0.0466(7) Uani 1 1 d . U . . .
C32 C 0.5662(2) 0.67121(12) 0.48608(15) 0.0358(6) Uani 1 1 d . U . . .
C33 C 0.6612(2) 0.69168(16) 0.52038(18) 0.0504(8) Uani 1 1 d . U . . .
C34 C 0.7245(3) 0.6401(2) 0.5261(2) 0.0738(12) Uani 1 1 d . U . . .
C35 C 0.6694(3) 0.58812(19) 0.4947(2) 0.0718(12) Uani 1 1 d . U . . .
C36 C 0.4916(4) 0.56801(15) 0.42781(17) 0.0718(12) Uani 1 1 d . U . . .
H36A H 0.486136 0.573519 0.374026 0.108 Uiso 1 1 calc R U . . .
H36B H 0.43077 0.580525 0.440542 0.108 Uiso 1 1 calc R U . . .
H36C H 0.504781 0.524344 0.441023 0.108 Uiso 1 1 calc R U . . .
C37 C 0.4774(2) 0.71026(14) 0.46323(17) 0.0465(7) Uani 1 1 d . U . . .
H37A H 0.481207 0.745226 0.49786 0.07 Uiso 1 1 calc R U . . .
H37B H 0.419904 0.685275 0.464384 0.07 Uiso 1 1 calc R U . . .
H37C H 0.472749 0.725952 0.412451 0.07 Uiso 1 1 calc R U . . .
C38 C 0.6890(3) 0.7583(2) 0.5397(3) 0.0811(14) Uani 1 1 d . U . . .
H38A H 0.743938 0.759545 0.583147 0.122 Uiso 1 1 calc R U . . .
H38B H 0.633666 0.780275 0.551388 0.122 Uiso 1 1 calc R U . . .
H38C H 0.707465 0.778277 0.497003 0.122 Uiso 1 1 calc R U . . .
C39 C 0.8332(3) 0.6427(4) 0.5567(4) 0.136(3) Uani 1 1 d . U . . .
H39A H 0.866126 0.642869 0.515135 0.205 Uiso 1 1 calc R U . . .
H39B H 0.854019 0.606431 0.5884 0.205 Uiso 1 1 calc R U . . .
H39C H 0.849882 0.680555 0.586381 0.205 Uiso 1 1 calc R U . . .
C40 C 0.7076(5) 0.5242(2) 0.4845(3) 0.127(3) Uani 1 1 d . U . . .
H40A H 0.662181 0.492986 0.495168 0.191 Uiso 1 1 calc R U . . .
H40B H 0.771009 0.518598 0.518883 0.191 Uiso 1 1 calc R U . . .
H40C H 0.714464 0.519322 0.432877 0.191 Uiso 1 1 calc R U . . .
C41 C 0.35616(19) 0.73054(11) 0.81593(13) 0.0309(5) Uani 1 1 d . . . . .
C42 C 0.2746(2) 0.69081(12) 0.79329(15) 0.0357(6) Uani 1 1 d . . . . .
C43 C 0.23724(19) 0.70007(13) 0.71476(17) 0.0387(6) Uani 1 1 d . . . . .
C44 C 0.2970(2) 0.74507(12) 0.69024(14) 0.0353(6) Uani 1 1 d . . . . .
C45 C 0.36976(18) 0.76333(10) 0.75208(14) 0.0287(5) Uani 1 1 d . . . . .
C46 C 0.4127(3) 0.74048(16) 0.89439(16) 0.0577(9) Uani 1 1 d . . . . .
H46A H 0.478891 0.753502 0.893746 0.087 Uiso 1 1 calc R U . . .
H46B H 0.415028 0.70174 0.922614 0.087 Uiso 1 1 calc R U . . .
H46C H 0.381269 0.772706 0.918194 0.087 Uiso 1 1 calc R U . . .
C47 C 0.2301(3) 0.65278(18) 0.8453(2) 0.0647(11) Uani 1 1 d . . . . .
H47A H 0.281608 0.634618 0.884264 0.097 Uiso 1 1 calc R U . . .
H47B H 0.190709 0.619599 0.817079 0.097 Uiso 1 1 calc R U . . .
H47C H 0.188906 0.679311 0.868464 0.097 Uiso 1 1 calc R U . . .
C48 C 0.1455(2) 0.67253(19) 0.6683(3) 0.0712(13) Uani 1 1 d . . . . .
H48A H 0.091113 0.700758 0.667924 0.107 Uiso 1 1 calc R U . . .
H48B H 0.132743 0.632611 0.689667 0.107 Uiso 1 1 calc R U . . .
H48C H 0.152874 0.66628 0.616996 0.107 Uiso 1 1 calc R U . . .
C49 C 0.2813(3) 0.77195(16) 0.61318(17) 0.0656(12) Uani 1 1 d . . . . .
H49A H 0.234317 0.805963 0.608042 0.098 Uiso 1 1 calc R U . . .
H49B H 0.256246 0.739751 0.576183 0.098 Uiso 1 1 calc R U . . .
H49C H 0.342981 0.787714 0.604921 0.098 Uiso 1 1 calc R U . . .
C50 C 0.4460(2) 0.81160(12) 0.75102(19) 0.0453(7) Uani 1 1 d . . . . .
H50A H 0.465381 0.809913 0.70307 0.068 Uiso 1 1 calc R U . . .
H50B H 0.502676 0.803613 0.791799 0.068 Uiso 1 1 calc R U . . .
H50C H 0.419778 0.852755 0.757497 0.068 Uiso 1 1 calc R U . . .
Al1 Al 0.61947(4) 0.49625(3) 0.81636(3) 0.01997(14) Uani 1 1 d . . . . .
Al2 Al 0.68908(5) 0.57735(3) 0.70631(4) 0.02258(14) Uani 1 1 d . . . . .
Al3 Al 0.49695(5) 0.63999(3) 0.66255(4) 0.02258(14) Uani 1 1 d . . . . .
Al4 Al 0.42576(5) 0.55877(3) 0.77155(4) 0.02117(14) Uani 1 1 d . . . . .
Cr1 Cr 0.46264(2) 0.45536(2) 0.81275(2) 0.01828(9) Uani 1 1 d . . . . .
Cr2 Cr 0.77788(2) 0.53502(2) 0.82111(2) 0.02002(9) Uani 1 1 d . . . . .
Cr3 Cr 0.61479(3) 0.62440(2) 0.59058(2) 0.02767(10) Uani 1 1 d . . . . .
Cr4 Cr 0.38159(2) 0.66231(2) 0.73525(2) 0.02029(9) Uani 1 1 d . . . . .
H11 H 0.550(2) 0.4409(15) 0.7654(17) 0.041(8) Uiso 1 1 d . . . . .
H12 H 0.559(2) 0.4731(15) 0.8808(18) 0.045(9) Uiso 1 1 d . . . . .
H13 H 0.436(2) 0.5163(16) 0.8501(18) 0.050(9) Uiso 1 1 d . . . . .
H14 H 0.414(2) 0.4868(14) 0.7303(17) 0.037(8) Uiso 1 1 d . . . . .
H21 H 0.693(2) 0.5515(15) 0.8712(19) 0.049(9) Uiso 1 1 d . . . . .
H22 H 0.732(2) 0.4651(14) 0.8148(18) 0.041(8) Uiso 1 1 d . . . . .
H23 H 0.777(2) 0.5211(14) 0.7322(17) 0.036(8) Uiso 1 1 d . . . . .
H24 H 0.731(2) 0.6075(15) 0.7922(18) 0.047(9) Uiso 1 1 d . . . . .
H31 H 0.703(2) 0.6425(16) 0.6598(19) 0.048(9) Uiso 1 1 d . . . . .
H32 H 0.637(2) 0.5554(15) 0.6140(19) 0.048(9) Uiso 1 1 d . . . . .
H33 H 0.506(2) 0.5958(15) 0.5879(18) 0.044(9) Uiso 1 1 d . . . . .
H34 H 0.583(3) 0.6823(16) 0.629(2) 0.053(10) Uiso 1 1 d . . . . .
H41 H 0.373(2) 0.6477(15) 0.6496(18) 0.041(8) Uiso 1 1 d . . . . .
H42 H 0.492(2) 0.6837(14) 0.7398(17) 0.040(8) Uiso 1 1 d . . . . .
H43 H 0.442(2) 0.6311(14) 0.8128(17) 0.037(8) Uiso 1 1 d . . . . .
H44 H 0.328(2) 0.5967(15) 0.7170(18) 0.050(9) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C15 1.428(4) . ?
C11 C12 1.434(3) . ?
C11 C16 1.496(3) . ?
C11 Cr1 2.125(2) . ?
C12 C13 1.424(3) . ?
C12 C17 1.499(4) . ?
C12 Cr1 2.151(2) . ?
C13 C14 1.398(4) . ?
C13 C18 1.502(3) . ?
C13 Cr1 2.212(2) . ?
C14 C15 1.423(4) . ?
C14 C19 1.502(4) . ?
C14 Cr1 2.222(2) . ?
C15 C20 1.506(4) . ?
C15 Cr1 2.159(2) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C25 1.415(4) . ?
C21 C22 1.436(4) . ?
C21 C26 1.498(4) . ?
C21 Cr2 2.143(2) . ?
C22 C23 1.438(4) . ?
C22 C27 1.491(4) . ?
C22 Cr2 2.138(2) . ?
C23 C24 1.412(4) . ?
C23 C28 1.489(4) . ?
C23 Cr2 2.177(2) . ?
C24 C25 1.406(4) . ?
C24 C29 1.506(4) . ?
C24 Cr2 2.210(2) . ?
C25 C30 1.501(4) . ?
C25 Cr2 2.198(2) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C35 1.412(5) . ?
C31 C32 1.434(4) . ?
C31 C36 1.471(6) . ?
C31 Cr3 2.200(3) . ?
C32 C33 1.419(5) . ?
C32 C37 1.492(4) . ?
C32 Cr3 2.139(2) . ?
C33 C34 1.417(5) . ?
C33 C38 1.511(6) . ?
C33 Cr3 2.141(3) . ?
C34 C35 1.412(7) . ?
C34 C39 1.514(6) . ?
C34 Cr3 2.181(3) . ?
C35 C40 1.509(5) . ?
C35 Cr3 2.220(3) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C45 1.419(3) . ?
C41 C42 1.422(4) . ?
C41 C46 1.496(4) . ?
C41 Cr4 2.175(2) . ?
C42 C43 1.433(4) . ?
C42 C47 1.501(4) . ?
C42 Cr4 2.130(2) . ?
C43 C44 1.426(4) . ?
C43 C48 1.505(4) . ?
C43 Cr4 2.151(2) . ?
C44 C45 1.405(4) . ?
C44 C49 1.498(4) . ?
C44 Cr4 2.203(2) . ?
C45 C50 1.503(4) . ?
C45 Cr4 2.213(2) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
Al1 Cr1 2.3744(7) . ?
Al1 Cr2 2.3748(7) . ?
Al1 Al4 2.9972(9) . ?
Al1 H11 1.69(3) . ?
Al1 H12 1.69(3) . ?
Al1 H21 1.74(3) . ?
Al1 H22 1.73(3) . ?
Al2 Cr3 2.3743(7) . ?
Al2 Cr2 2.3780(7) . ?
Al2 Al3 2.9780(9) . ?
Al2 H23 1.73(3) . ?
Al2 H24 1.69(3) . ?
Al2 H31 1.68(3) . ?
Al2 H32 1.75(3) . ?
Al3 Cr3 2.3741(7) . ?
Al3 Cr4 2.3798(7) . ?
Al3 H33 1.70(3) . ?
Al3 H34 1.74(4) . ?
Al3 H41 1.72(3) . ?
Al3 H42 1.72(3) . ?
Al4 Cr4 2.3739(7) . ?
Al4 Cr1 2.3755(7) . ?
Al4 H13 1.69(3) . ?
Al4 H14 1.72(3) . ?
Al4 H43 1.73(3) . ?
Al4 H44 1.72(3) . ?
Cr1 H11 1.70(3) . ?
Cr1 H12 1.67(3) . ?
Cr1 H13 1.57(3) . ?
Cr1 H14 1.66(3) . ?
Cr2 H21 1.71(3) . ?
Cr2 H22 1.64(3) . ?
Cr2 H23 1.66(3) . ?
Cr2 H24 1.73(3) . ?
Cr3 H31 1.61(3) . ?
Cr3 H32 1.56(3) . ?
Cr3 H33 1.64(3) . ?
Cr3 H34 1.55(4) . ?
Cr4 H41 1.58(3) . ?
Cr4 H42 1.61(3) . ?
Cr4 H43 1.63(3) . ?
Cr4 H44 1.60(3) . ?

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
C15 C11 C12 106.9(2) . . ?
C15 C11 C16 126.3(2) . . ?
C12 C11 C16 126.4(2) . . ?
C15 C11 Cr1 71.81(13) . . ?
C12 C11 Cr1 71.37(12) . . ?
C16 C11 Cr1 127.50(18) . . ?
C13 C12 C11 107.8(2) . . ?
C13 C12 C17 125.7(2) . . ?
C11 C12 C17 126.2(2) . . ?
C13 C12 Cr1 73.29(13) . . ?
C11 C12 Cr1 69.44(12) . . ?
C17 C12 Cr1 126.81(18) . . ?
C14 C13 C12 108.7(2) . . ?
C14 C13 C18 125.2(2) . . ?
C12 C13 C18 126.1(3) . . ?
C14 C13 Cr1 72.01(14) . . ?
C12 C13 Cr1 68.65(12) . . ?
C18 C13 Cr1 128.08(16) . . ?
C13 C14 C15 108.2(2) . . ?
C13 C14 C19 124.8(3) . . ?
C15 C14 C19 126.9(3) . . ?
C13 C14 Cr1 71.23(13) . . ?
C15 C14 Cr1 68.66(13) . . ?
C19 C14 Cr1 128.49(18) . . ?
C14 C15 C11 108.3(2) . . ?
C14 C15 C20 124.8(3) . . ?
C11 C15 C20 126.7(3) . . ?
C14 C15 Cr1 73.46(13) . . ?
C11 C15 Cr1 69.26(13) . . ?
C20 C15 Cr1 126.9(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.4(2) . . ?
C25 C21 C26 125.4(3) . . ?
C22 C21 C26 125.9(3) . . ?
C25 C21 Cr2 73.11(14) . . ?
C22 C21 Cr2 70.19(13) . . ?
C26 C21 Cr2 127.59(19) . . ?
C21 C22 C23 106.9(2) . . ?
C21 C22 C27 126.1(3) . . ?
C23 C22 C27 126.7(3) . . ?
C21 C22 Cr2 70.61(13) . . ?
C23 C22 Cr2 72.03(14) . . ?
C27 C22 Cr2 127.61(19) . . ?
C24 C23 C22 107.6(2) . . ?
C24 C23 C28 126.1(3) . . ?
C22 C23 C28 126.0(3) . . ?
C24 C23 Cr2 72.47(14) . . ?
C22 C23 Cr2 69.05(13) . . ?
C28 C23 Cr2 128.80(19) . . ?
C25 C24 C23 109.4(2) . . ?
C25 C24 C29 124.5(3) . . ?
C23 C24 C29 126.0(3) . . ?
C25 C24 Cr2 70.97(14) . . ?
C23 C24 Cr2 69.99(14) . . ?
C29 C24 Cr2 127.7(2) . . ?
C24 C25 C21 107.9(3) . . ?
C24 C25 C30 126.1(3) . . ?
C21 C25 C30 125.9(3) . . ?
C24 C25 Cr2 71.83(15) . . ?
C21 C25 Cr2 68.88(14) . . ?
C30 C25 Cr2 127.6(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 107.5(3) . . ?
C35 C31 C36 126.3(3) . . ?
C32 C31 C36 126.0(3) . . ?
C35 C31 Cr3 72.1(2) . . ?
C32 C31 Cr3 68.42(15) . . ?
C36 C31 Cr3 129.1(2) . . ?
C33 C32 C31 107.8(3) . . ?
C33 C32 C37 127.0(3) . . ?
C31 C32 C37 124.9(3) . . ?
C33 C32 Cr3 70.70(15) . . ?
C31 C32 Cr3 73.02(15) . . ?
C37 C32 Cr3 126.72(19) . . ?
C34 C33 C32 107.9(3) . . ?
C34 C33 C38 127.1(4) . . ?
C32 C33 C38 124.7(3) . . ?
C34 C33 Cr3 72.39(17) . . ?
C32 C33 Cr3 70.57(15) . . ?
C38 C33 Cr3 127.1(3) . . ?
C35 C34 C33 108.2(3) . . ?
C35 C34 C39 127.0(5) . . ?
C33 C34 C39 124.7(5) . . ?
C35 C34 Cr3 72.79(18) . . ?
C33 C34 Cr3 69.34(16) . . ?
C39 C34 Cr3 126.4(3) . . ?
C31 C35 C34 108.6(3) . . ?
C31 C35 C40 124.6(5) . . ?
C34 C35 C40 126.6(5) . . ?
C31 C35 Cr3 70.60(16) . . ?
C34 C35 Cr3 69.8(2) . . ?
C40 C35 Cr3 128.3(2) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C41 C42 108.2(2) . . ?
C45 C41 C46 125.5(3) . . ?
C42 C41 C46 126.1(3) . . ?
C45 C41 Cr4 72.57(13) . . ?
C42 C41 Cr4 68.99(13) . . ?
C46 C41 Cr4 128.2(2) . . ?
C41 C42 C43 107.5(2) . . ?
C41 C42 C47 125.0(3) . . ?
C43 C42 C47 127.2(3) . . ?
C41 C42 Cr4 72.46(14) . . ?
C43 C42 Cr4 71.25(14) . . ?
C47 C42 Cr4 127.5(2) . . ?
C44 C43 C42 107.6(2) . . ?
C44 C43 C48 125.9(3) . . ?
C42 C43 C48 126.1(3) . . ?
C44 C43 Cr4 72.87(14) . . ?
C42 C43 Cr4 69.64(14) . . ?
C48 C43 Cr4 127.8(2) . . ?
C45 C44 C43 108.3(2) . . ?
C45 C44 C49 125.4(3) . . ?
C43 C44 C49 126.1(3) . . ?
C45 C44 Cr4 71.83(14) . . ?
C43 C44 Cr4 68.92(14) . . ?
C49 C44 Cr4 128.30(19) . . ?
C44 C45 C41 108.4(2) . . ?
C44 C45 C50 125.5(2) . . ?
C41 C45 C50 126.0(2) . . ?
C44 C45 Cr4 71.08(13) . . ?
C41 C45 Cr4 69.71(13) . . ?
C50 C45 Cr4 127.12(18) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cr1 Al1 Cr2 178.72(3) . . ?
Cr1 Al1 Al4 50.891(18) . . ?
Cr2 Al1 Al4 130.39(3) . . ?
Cr1 Al1 H11 45.6(11) . . ?
Cr2 Al1 H11 133.9(11) . . ?
Al4 Al1 H11 77.7(11) . . ?
Cr1 Al1 H12 44.7(11) . . ?
Cr2 Al1 H12 134.7(11) . . ?
Al4 Al1 H12 75.4(11) . . ?
H11 Al1 H12 81.7(16) . . ?
Cr1 Al1 H21 134.4(11) . . ?
Cr2 Al1 H21 46.0(11) . . ?
Al4 Al1 H21 103.8(11) . . ?
H11 Al1 H21 178.0(15) . . ?
H12 Al1 H21 97.3(16) . . ?
Cr1 Al1 H22 135.3(10) . . ?
Cr2 Al1 H22 43.6(10) . . ?
Al4 Al1 H22 162.8(11) . . ?
H11 Al1 H22 97.8(15) . . ?
H12 Al1 H22 120.7(15) . . ?
H21 Al1 H22 81.2(15) . . ?
Cr3 Al2 Cr2 174.38(3) . . ?
Cr3 Al2 Al3 51.154(19) . . ?
Cr2 Al2 Al3 132.83(3) . . ?
Cr3 Al2 H23 133.8(10) . . ?
Cr2 Al2 H23 44.2(10) . . ?
Al3 Al2 H23 161.9(10) . . ?
Cr3 Al2 H24 131.5(11) . . ?
Cr2 Al2 H24 46.8(11) . . ?
Al3 Al2 H24 100.7(11) . . ?
H23 Al2 H24 86.2(15) . . ?
Cr3 Al2 H31 42.7(11) . . ?
Cr2 Al2 H31 132.4(12) . . ?
Al3 Al2 H31 71.7(11) . . ?
H23 Al2 H31 124.7(15) . . ?
H24 Al2 H31 95.4(16) . . ?
Cr3 Al2 H32 41.1(11) . . ?
Cr2 Al2 H32 140.9(11) . . ?
Al3 Al2 H32 72.6(11) . . ?
H23 Al2 H32 101.4(15) . . ?
H24 Al2 H32 172.2(15) . . ?
H31 Al2 H32 78.9(16) . . ?
Cr3 Al3 Cr4 176.41(3) . . ?
Cr3 Al3 Al2 51.16(2) . . ?
Cr4 Al3 Al2 129.82(3) . . ?
Cr3 Al3 H33 43.8(11) . . ?
Cr4 Al3 H33 139.0(11) . . ?
Al2 Al3 H33 74.3(11) . . ?
Cr3 Al3 H34 40.7(12) . . ?
Cr4 Al3 H34 135.7(12) . . ?
Al2 Al3 H34 70.4(12) . . ?
H33 Al3 H34 79.6(16) . . ?
Cr3 Al3 H41 139.3(10) . . ?
Cr4 Al3 H41 41.6(10) . . ?
Al2 Al3 H41 156.7(11) . . ?
H33 Al3 H41 101.9(15) . . ?
H34 Al3 H41 132.2(16) . . ?
Cr3 Al3 H42 134.7(11) . . ?
Cr4 Al3 H42 42.6(10) . . ?
Al2 Al3 H42 103.5(10) . . ?
H33 Al3 H42 177.8(15) . . ?
H34 Al3 H42 99.6(16) . . ?
H41 Al3 H42 80.2(15) . . ?
Cr4 Al4 Cr1 176.35(3) . . ?
Cr4 Al4 Al1 131.81(3) . . ?
Cr1 Al4 Al1 50.859(19) . . ?
Cr4 Al4 H13 135.9(12) . . ?
Cr1 Al4 H13 41.1(12) . . ?
Al1 Al4 H13 67.8(11) . . ?
Cr4 Al4 H14 137.1(10) . . ?
Cr1 Al4 H14 44.3(10) . . ?
Al1 Al4 H14 73.0(10) . . ?
H13 Al4 H14 82.3(15) . . ?
Cr4 Al4 H43 43.3(10) . . ?
Cr1 Al4 H43 135.4(10) . . ?
Al1 Al4 H43 105.4(10) . . ?
H13 Al4 H43 98.0(15) . . ?
H14 Al4 H43 178.2(14) . . ?
Cr4 Al4 H44 42.4(11) . . ?
Cr1 Al4 H44 136.3(11) . . ?
Al1 Al4 H44 159.7(11) . . ?
H13 Al4 H44 131.5(16) . . ?
H14 Al4 H44 100.8(15) . . ?
H43 Al4 H44 80.3(15) . . ?
C11 Cr1 C12 39.18(9) . . ?
C11 Cr1 C15 38.92(10) . . ?
C12 Cr1 C15 64.48(10) . . ?
C11 Cr1 C13 64.32(9) . . ?
C12 Cr1 C13 38.06(9) . . ?
C15 Cr1 C13 63.04(10) . . ?
C11 Cr1 C14 64.20(9) . . ?
C12 Cr1 C14 63.22(9) . . ?
C15 Cr1 C14 37.88(10) . . ?
C13 Cr1 C14 36.76(10) . . ?
C11 Cr1 Al1 130.99(7) . . ?
C12 Cr1 Al1 169.60(7) . . ?
C15 Cr1 Al1 110.00(8) . . ?
C13 Cr1 Al1 148.99(7) . . ?
C14 Cr1 Al1 118.50(7) . . ?
C11 Cr1 Al4 127.67(7) . . ?
C12 Cr1 Al4 105.59(7) . . ?
C15 Cr1 Al4 166.56(8) . . ?
C13 Cr1 Al4 115.44(7) . . ?
C14 Cr1 Al4 147.67(8) . . ?
Al1 Cr1 Al4 78.25(2) . . ?
C11 Cr1 H11 133.8(11) . . ?
C12 Cr1 H11 141.3(11) . . ?
C15 Cr1 H11 95.0(11) . . ?
C13 Cr1 H11 103.9(11) . . ?
C14 Cr1 H11 80.3(11) . . ?
Al1 Cr1 H11 45.2(11) . . ?
Al4 Cr1 H11 98.2(11) . . ?
C11 Cr1 H12 87.5(11) . . ?
C12 Cr1 H12 124.4(11) . . ?
C15 Cr1 H12 83.5(11) . . ?
C13 Cr1 H12 146.3(11) . . ?
C14 Cr1 H12 115.4(11) . . ?
Al1 Cr1 H12 45.2(11) . . ?
Al4 Cr1 H12 96.1(11) . . ?
H11 Cr1 H12 81.8(16) . . ?
C11 Cr1 H13 87.6(13) . . ?
C12 Cr1 H13 86.9(13) . . ?
C15 Cr1 H13 122.8(12) . . ?
C13 Cr1 H13 120.4(12) . . ?
C14 Cr1 H13 148.9(13) . . ?
Al1 Cr1 H13 89.3(12) . . ?
Al4 Cr1 H13 45.1(12) . . ?
H11 Cr1 H13 130.7(17) . . ?
H12 Cr1 H13 73.4(16) . . ?
C11 Cr1 H14 134.8(11) . . ?
C12 Cr1 H14 95.7(11) . . ?
C15 Cr1 H14 139.8(11) . . ?
C13 Cr1 H14 79.7(11) . . ?
C14 Cr1 H14 102.5(11) . . ?
Al1 Cr1 H14 93.9(11) . . ?
Al4 Cr1 H14 46.4(11) . . ?
H11 Cr1 H14 79.1(15) . . ?
H12 Cr1 H14 133.6(16) . . ?
H13 Cr1 H14 88.0(16) . . ?
C22 Cr2 C21 39.19(10) . . ?
C22 Cr2 C23 38.91(10) . . ?
C21 Cr2 C23 64.57(10) . . ?
C22 Cr2 C25 64.41(11) . . ?
C21 Cr2 C25 38.01(10) . . ?
C23 Cr2 C25 63.39(11) . . ?
C22 Cr2 C24 63.82(10) . . ?
C21 Cr2 C24 63.16(10) . . ?
C23 Cr2 C24 37.53(11) . . ?
C25 Cr2 C24 37.20(11) . . ?
C22 Cr2 Al1 110.26(7) . . ?
C21 Cr2 Al1 127.75(7) . . ?
C23 Cr2 Al1 123.48(8) . . ?
C25 Cr2 Al1 163.29(8) . . ?
C24 Cr2 Al1 156.93(8) . . ?
C22 Cr2 Al2 170.63(8) . . ?
C21 Cr2 Al2 132.56(8) . . ?
C23 Cr2 Al2 139.37(8) . . ?
C25 Cr2 Al2 106.27(8) . . ?
C24 Cr2 Al2 109.72(8) . . ?
Al1 Cr2 Al2 78.36(2) . . ?
C22 Cr2 H21 87.9(11) . . ?
C21 Cr2 H21 84.1(11) . . ?
C23 Cr2 H21 124.4(11) . . ?
C25 Cr2 H21 116.2(11) . . ?
C24 Cr2 H21 146.8(11) . . ?
Al1 Cr2 H21 47.1(11) . . ?
Al2 Cr2 H21 95.8(11) . . ?
C22 Cr2 H22 89.1(11) . . ?
C21 Cr2 H22 127.3(11) . . ?
C23 Cr2 H22 80.4(11) . . ?
C25 Cr2 H22 143.8(11) . . ?
C24 Cr2 H22 110.0(11) . . ?
Al1 Cr2 H22 46.9(11) . . ?
Al2 Cr2 H22 99.8(11) . . ?
H21 Cr2 H22 85.0(16) . . ?
C22 Cr2 H23 133.1(10) . . ?
C21 Cr2 H23 136.2(10) . . ?
C23 Cr2 H23 94.2(10) . . ?
C25 Cr2 H23 98.7(10) . . ?
C24 Cr2 H23 76.7(10) . . ?
Al1 Cr2 H23 96.0(10) . . ?
Al2 Cr2 H23 46.6(10) . . ?
H21 Cr2 H23 136.0(16) . . ?
H22 Cr2 H23 81.3(15) . . ?
C22 Cr2 H24 129.0(11) . . ?
C21 Cr2 H24 91.0(11) . . ?
C23 Cr2 H24 145.1(11) . . ?
C25 Cr2 H24 81.9(11) . . ?
C24 Cr2 H24 110.2(11) . . ?
Al1 Cr2 H24 91.0(11) . . ?
Al2 Cr2 H24 45.1(11) . . ?
H21 Cr2 H24 73.3(16) . . ?
H22 Cr2 H24 133.9(16) . . ?
H23 Cr2 H24 86.8(15) . . ?
C32 Cr3 C33 38.74(12) . . ?
C32 Cr3 C34 64.13(12) . . ?
C33 Cr3 C34 38.27(14) . . ?
C32 Cr3 C31 38.56(10) . . ?
C33 Cr3 C31 64.15(13) . . ?
C34 Cr3 C31 63.16(17) . . ?
C32 Cr3 C35 63.50(10) . . ?
C33 Cr3 C35 63.38(14) . . ?
C34 Cr3 C35 37.43(18) . . ?
C31 Cr3 C35 37.26(14) . . ?
C32 Cr3 Al3 107.99(8) . . ?
C33 Cr3 Al3 126.08(10) . . ?
C34 Cr3 Al3 162.90(14) . . ?
C31 Cr3 Al3 121.16(9) . . ?
C35 Cr3 Al3 154.96(15) . . ?
C32 Cr3 Al2 172.56(8) . . ?
C33 Cr3 Al2 134.00(10) . . ?
C34 Cr3 Al2 109.07(10) . . ?
C31 Cr3 Al2 142.54(7) . . ?
C35 Cr3 Al2 113.34(9) . . ?
Al3 Cr3 Al2 77.68(2) . . ?
C32 Cr3 H31 128.8(12) . . ?
C33 Cr3 H31 91.3(12) . . ?
C34 Cr3 H31 82.7(12) . . ?
C31 Cr3 H31 145.7(12) . . ?
C35 Cr3 H31 111.5(12) . . ?
Al3 Cr3 H31 92.3(12) . . ?
Al2 Cr3 H31 44.9(12) . . ?
C32 Cr3 H32 134.5(13) . . ?
C33 Cr3 H32 138.1(13) . . ?
C34 Cr3 H32 100.2(13) . . ?
C31 Cr3 H32 95.9(13) . . ?
C35 Cr3 H32 78.4(13) . . ?
Al3 Cr3 H32 95.8(13) . . ?
Al2 Cr3 H32 47.6(12) . . ?
H31 Cr3 H32 86.9(17) . . ?
C32 Cr3 H33 92.4(11) . . ?
C33 Cr3 H33 130.4(11) . . ?
C34 Cr3 H33 144.7(11) . . ?
C31 Cr3 H33 82.0(11) . . ?
C35 Cr3 H33 109.5(11) . . ?
Al3 Cr3 H33 45.7(11) . . ?
Al2 Cr3 H33 95.0(11) . . ?
H31 Cr3 H33 131.5(16) . . ?
H32 Cr3 H33 77.0(17) . . ?
C32 Cr3 H34 87.7(13) . . ?
C33 Cr3 H34 83.6(13) . . ?
C34 Cr3 H34 115.9(13) . . ?
C31 Cr3 H34 123.9(13) . . ?
C35 Cr3 H34 146.5(13) . . ?
Al3 Cr3 H34 47.2(13) . . ?
Al2 Cr3 H34 93.0(13) . . ?
H31 Cr3 H34 72.4(17) . . ?
H32 Cr3 H34 134.7(18) . . ?
H33 Cr3 H34 87.2(17) . . ?
C42 Cr4 C43 39.10(11) . . ?
C42 Cr4 C41 38.55(10) . . ?
C43 Cr4 C41 64.27(10) . . ?
C42 Cr4 C44 64.32(11) . . ?
C43 Cr4 C44 38.21(11) . . ?
C41 Cr4 C44 63.09(9) . . ?
C42 Cr4 C45 63.96(9) . . ?
C43 Cr4 C45 63.42(10) . . ?
C41 Cr4 C45 37.73(9) . . ?
C44 Cr4 C45 37.09(10) . . ?
C42 Cr4 Al4 107.63(8) . . ?
C43 Cr4 Al4 125.77(9) . . ?
C41 Cr4 Al4 121.27(7) . . ?
C44 Cr4 Al4 162.54(8) . . ?
C45 Cr4 Al4 155.64(7) . . ?
C42 Cr4 Al3 173.97(8) . . ?
C43 Cr4 Al3 136.30(8) . . ?
C41 Cr4 Al3 139.38(7) . . ?
C44 Cr4 Al3 109.67(7) . . ?
C45 Cr4 Al3 111.14(7) . . ?
Al4 Cr4 Al3 78.28(2) . . ?
C42 Cr4 H41 130.8(11) . . ?
C43 Cr4 H41 92.7(11) . . ?
C41 Cr4 H41 145.6(11) . . ?
C44 Cr4 H41 82.9(11) . . ?
C45 Cr4 H41 110.1(12) . . ?
Al4 Cr4 H41 92.7(11) . . ?
Al3 Cr4 H41 46.3(11) . . ?
C42 Cr4 H42 132.9(11) . . ?
C43 Cr4 H42 140.4(11) . . ?
C41 Cr4 H42 94.5(11) . . ?
C44 Cr4 H42 102.9(11) . . ?
C45 Cr4 H42 79.2(11) . . ?
Al4 Cr4 H42 93.7(11) . . ?
Al3 Cr4 H42 46.2(11) . . ?
H41 Cr4 H42 87.8(16) . . ?
C42 Cr4 H43 88.3(11) . . ?
C43 Cr4 H43 126.6(11) . . ?
C41 Cr4 H43 79.5(11) . . ?
C44 Cr4 H43 142.5(11) . . ?
C45 Cr4 H43 109.0(11) . . ?
Al4 Cr4 H43 46.7(11) . . ?
Al3 Cr4 H43 96.8(11) . . ?
H41 Cr4 H43 133.9(16) . . ?
H42 Cr4 H43 76.5(15) . . ?
C42 Cr4 H44 90.3(12) . . ?
C43 Cr4 H44 85.1(12) . . ?
C41 Cr4 H44 126.7(12) . . ?
C44 Cr4 H44 116.6(12) . . ?
C45 Cr4 H44 148.4(12) . . ?
Al4 Cr4 H44 46.3(12) . . ?
Al3 Cr4 H44 93.1(12) . . ?
H41 Cr4 H44 71.9(16) . . ?
H42 Cr4 H44 131.9(16) . . ?
H43 Cr4 H44 86.9(16) . . ?


# SQUEEZE RESULTS (Version = 230920)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 550 161 ' '
2 0.500 0.000 0.000 551 161 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The complex crystallized with one and half molecule of toluene, which
were found in the Fourier map, but it was not possible to get a sensible
chemical model for them, so Squeeze procedure was used to remove their
contribution to the structure factors.
;




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Pyrophoric
_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2418692'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_date             2024-07-05T10:24:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H64 Cr4'
_chemical_formula_sum            'C40 H64 Cr4'
_chemical_formula_weight         752.91

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6445(6)
_cell_length_b                   10.8469(6)
_cell_length_c                   17.7916(10)
_cell_angle_alpha                83.350(2)
_cell_angle_beta                 82.634(2)
_cell_angle_gamma                67.661(2)
_cell_volume                     1879.32(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.51
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.047043
_diffrn_orient_matrix_ub_12      -0.093553
_diffrn_orient_matrix_ub_13      0.021521
_diffrn_orient_matrix_ub_21      -0.060364
_diffrn_orient_matrix_ub_22      0.021106
_diffrn_orient_matrix_ub_23      0.048444
_diffrn_orient_matrix_ub_31      -0.067428
_diffrn_orient_matrix_ub_32      -0.028113
_diffrn_orient_matrix_ub_33      -0.020476
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_number            77282
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             8644
_reflns_number_gt                7947
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+5.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8644
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_restrained_S_all      1.29
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.71
_refine_diff_density_rms         0.323

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C11 C 0.6803(4) 0.6200(4) 0.7741(2) 0.0250(8) Uani 1 1 d . . . . .
C12 C 0.8247(4) 0.5487(4) 0.7713(3) 0.0258(8) Uani 1 1 d . . . . .
C13 C 0.8715(4) 0.5177(4) 0.6950(3) 0.0296(9) Uani 1 1 d . . . . .
C14 C 0.7601(5) 0.5697(4) 0.6512(2) 0.0300(9) Uani 1 1 d . . . . .
C15 C 0.6419(4) 0.6346(4) 0.6993(3) 0.0278(9) Uani 1 1 d . . . . .
C16 C 0.5920(6) 0.6810(5) 0.8434(3) 0.0439(12) Uani 1 1 d . . . . .
H16A H 0.617544 0.617691 0.887917 0.066 Uiso 1 1 calc R U . . .
H16B H 0.496098 0.701723 0.836273 0.066 Uiso 1 1 calc R U . . .
H16C H 0.604769 0.763299 0.851154 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9142(7) 0.5291(5) 0.8340(4) 0.0492(14) Uani 1 1 d . . . . .
H17A H 0.868782 0.508087 0.882472 0.074 Uiso 1 1 calc R U . . .
H17B H 0.931021 0.611132 0.836892 0.074 Uiso 1 1 calc R U . . .
H17C H 1.001267 0.455229 0.823577 0.074 Uiso 1 1 calc R U . . .
C18 C 1.0195(5) 0.4507(6) 0.6672(4) 0.0556(17) Uani 1 1 d . . . . .
H18A H 1.073389 0.493889 0.686561 0.083 Uiso 1 1 calc R U . . .
H18B H 1.029649 0.458588 0.611484 0.083 Uiso 1 1 calc R U . . .
H18C H 1.051664 0.356047 0.685342 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7608(8) 0.5719(6) 0.5663(3) 0.0561(17) Uani 1 1 d . . . . .
H19A H 0.717161 0.664231 0.545452 0.084 Uiso 1 1 calc R U . . .
H19B H 0.710487 0.518265 0.554694 0.084 Uiso 1 1 calc R U . . .
H19C H 0.855065 0.534667 0.543531 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5052(6) 0.7235(5) 0.6741(4) 0.0529(16) Uani 1 1 d . . . . .
H20A H 0.436903 0.740406 0.718031 0.079 Uiso 1 1 calc R U . . .
H20B H 0.479676 0.679789 0.636628 0.079 Uiso 1 1 calc R U . . .
H20C H 0.509802 0.808458 0.651068 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3336(4) 0.4501(4) 0.7634(2) 0.0246(8) Uani 1 1 d . . . . .
C22 C 0.3455(4) 0.3359(4) 0.8138(2) 0.0267(8) Uani 1 1 d . . . . .
C23 C 0.3787(4) 0.2252(4) 0.7695(3) 0.0289(9) Uani 1 1 d . . . . .
C24 C 0.3867(4) 0.2706(4) 0.6917(3) 0.0267(8) Uani 1 1 d . . . . .
C25 C 0.3598(4) 0.4105(4) 0.6889(2) 0.0243(8) Uani 1 1 d . . . . .
C26 C 0.2816(5) 0.5893(5) 0.7890(3) 0.0354(10) Uani 1 1 d . . . . .
H26A H 0.340075 0.594289 0.825929 0.053 Uiso 1 1 calc R U . . .
H26B H 0.188063 0.611921 0.812776 0.053 Uiso 1 1 calc R U . . .
H26C H 0.282694 0.652496 0.745109 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3064(5) 0.3417(5) 0.8980(3) 0.0374(10) Uani 1 1 d . . . . .
H27A H 0.330084 0.25076 0.921972 0.056 Uiso 1 1 calc R U . . .
H27B H 0.207954 0.390859 0.907275 0.056 Uiso 1 1 calc R U . . .
H27C H 0.355609 0.387408 0.919571 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3961(5) 0.0841(5) 0.7986(3) 0.0381(11) Uani 1 1 d . . . . .
H28A H 0.467731 0.021292 0.76621 0.057 Uiso 1 1 calc R U . . .
H28B H 0.310101 0.071178 0.797704 0.057 Uiso 1 1 calc R U . . .
H28C H 0.421931 0.068049 0.850809 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3933(5) 0.1965(5) 0.6248(3) 0.0371(10) Uani 1 1 d . . . . .
H29A H 0.425558 0.100378 0.639473 0.056 Uiso 1 1 calc R U . . .
H29B H 0.456435 0.214509 0.583886 0.056 Uiso 1 1 calc R U . . .
H29C H 0.302323 0.22582 0.607015 0.056 Uiso 1 1 calc R U . . .
C30 C 0.3481(5) 0.4990(5) 0.6159(3) 0.0347(10) Uani 1 1 d . . . . .
H30A H 0.302699 0.471059 0.58032 0.052 Uiso 1 1 calc R U . . .
H30B H 0.439412 0.491411 0.593242 0.052 Uiso 1 1 calc R U . . .
H30C H 0.294567 0.592074 0.6268 0.052 Uiso 1 1 calc R U . . .
C31 C 0.9221(4) -0.0439(4) 0.6556(2) 0.0268(8) Uani 1 1 d . . . . .
C32 C 0.8058(4) 0.0033(4) 0.6134(2) 0.0241(8) Uani 1 1 d . . . . .
C33 C 0.8105(4) 0.1146(4) 0.5651(2) 0.0253(8) Uani 1 1 d . . . . .
C34 C 0.9296(5) 0.1364(4) 0.5772(2) 0.0282(9) Uani 1 1 d . . . . .
C35 C 0.9982(4) 0.0387(4) 0.6330(3) 0.0299(9) Uani 1 1 d . . . . .
C36 C 0.9634(6) -0.1725(5) 0.7044(3) 0.0439(12) Uani 1 1 d . . . . .
H36A H 0.881715 -0.188953 0.72697 0.066 Uiso 1 1 calc R U . . .
H36B H 1.014773 -0.166594 0.744878 0.066 Uiso 1 1 calc R U . . .
H36C H 1.020659 -0.246065 0.673309 0.066 Uiso 1 1 calc R U . . .
C37 C 0.7091(5) -0.0680(5) 0.6162(3) 0.0387(11) Uani 1 1 d . . . . .
H37A H 0.656079 -0.059915 0.665866 0.058 Uiso 1 1 calc R U . . .
H37B H 0.760799 -0.162603 0.608265 0.058 Uiso 1 1 calc R U . . .
H37C H 0.647187 -0.028044 0.576173 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7173(6) 0.1911(5) 0.5053(3) 0.0418(12) Uani 1 1 d . . . . .
H38A H 0.771646 0.200555 0.457798 0.063 Uiso 1 1 calc R U . . .
H38B H 0.659909 0.279876 0.522001 0.063 Uiso 1 1 calc R U . . .
H38C H 0.65933 0.142969 0.497126 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9857(7) 0.2298(5) 0.5288(3) 0.0467(14) Uani 1 1 d . . . . .
H39A H 0.910902 0.303746 0.506134 0.07 Uiso 1 1 calc R U . . .
H39B H 1.051234 0.181451 0.488328 0.07 Uiso 1 1 calc R U . . .
H39C H 1.031414 0.265335 0.560183 0.07 Uiso 1 1 calc R U . . .
C40 C 1.1340(5) 0.0214(6) 0.6583(4) 0.0494(14) Uani 1 1 d . . . . .
H40A H 1.12356 0.097353 0.686797 0.074 Uiso 1 1 calc R U . . .
H40B H 1.199572 0.017027 0.613717 0.074 Uiso 1 1 calc R U . . .
H40C H 1.167359 -0.061518 0.690936 0.074 Uiso 1 1 calc R U . . .
C41 C 0.9353(5) 0.0340(4) 0.8945(2) 0.0288(9) Uani 1 1 d . . . . .
C42 C 0.8115(5) 0.0158(4) 0.9116(2) 0.0301(9) Uani 1 1 d . . . . .
C43 C 0.7164(5) 0.1302(4) 0.9477(2) 0.0290(9) Uani 1 1 d . . . . .
C44 C 0.7841(5) 0.2194(4) 0.9513(2) 0.0280(9) Uani 1 1 d . . . . .
C45 C 0.9189(4) 0.1603(4) 0.9178(2) 0.0267(8) Uani 1 1 d . . . . .
C46 C 1.0719(6) -0.0664(6) 0.8684(3) 0.0476(13) Uani 1 1 d . . . . .
H46A H 1.107203 -0.031781 0.820514 0.071 Uiso 1 1 calc R U . . .
H46B H 1.062191 -0.150254 0.860784 0.071 Uiso 1 1 calc R U . . .
H46C H 1.135415 -0.082674 0.907051 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7826(7) -0.1061(5) 0.9008(3) 0.0476(14) Uani 1 1 d . . . . .
H47A H 0.69241 -0.078512 0.882269 0.071 Uiso 1 1 calc R U . . .
H47B H 0.784519 -0.159111 0.949449 0.071 Uiso 1 1 calc R U . . .
H47C H 0.852096 -0.159994 0.863714 0.071 Uiso 1 1 calc R U . . .
C48 C 0.5798(6) 0.1407(7) 0.9867(3) 0.0476(13) Uani 1 1 d . . . . .
H48A H 0.535963 0.101246 0.956437 0.071 Uiso 1 1 calc R U . . .
H48B H 0.522593 0.234964 0.992151 0.071 Uiso 1 1 calc R U . . .
H48C H 0.591514 0.092738 1.03706 0.071 Uiso 1 1 calc R U . . .
C49 C 0.7234(6) 0.3475(5) 0.9905(3) 0.0430(12) Uani 1 1 d . . . . .
H49A H 0.628658 0.394588 0.978523 0.065 Uiso 1 1 calc R U . . .
H49B H 0.776082 0.403941 0.972841 0.065 Uiso 1 1 calc R U . . .
H49C H 0.725706 0.327371 1.045511 0.065 Uiso 1 1 calc R U . . .
C50 C 1.0353(6) 0.2068(6) 0.9189(3) 0.0426(12) Uani 1 1 d . . . . .
H50A H 1.076775 0.2142 0.866975 0.064 Uiso 1 1 calc R U . . .
H50B H 1.103847 0.142205 0.950302 0.064 Uiso 1 1 calc R U . . .
H50C H 1.000923 0.294254 0.940169 0.064 Uiso 1 1 calc R U . . .
Cr1 Cr 0.72341(7) 0.41412(6) 0.73913(4) 0.02194(16) Uani 1 1 d . . . . .
Cr2 Cr 0.55125(6) 0.30586(7) 0.74610(4) 0.02364(16) Uani 1 1 d . . . . .
Cr3 Cr 0.79262(7) 0.16466(6) 0.68783(4) 0.02283(16) Uani 1 1 d . . . . .
Cr4 Cr 0.77499(7) 0.19780(7) 0.82789(3) 0.02304(16) Uani 1 1 d . . . . .
H1 H 0.691(4) 0.135(4) 0.772(2) 0.006(9) Uiso 1 1 d . . . . .
H2 H 0.887(5) 0.234(5) 0.745(3) 0.021(11) Uiso 1 1 d . . . . .
H3 H 0.639(6) 0.354(6) 0.814(4) 0.05 Uiso 1 1 d . U . . .
H4 H 0.688(6) 0.331(6) 0.668(4) 0.05 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C15 1.416(6) . ?
C11 C12 1.432(6) . ?
C11 C16 1.504(6) . ?
C11 Cr1 2.248(4) . ?
C12 C13 1.417(6) . ?
C12 C17 1.505(6) . ?
C12 Cr1 2.273(4) . ?
C13 C14 1.399(7) . ?
C13 C18 1.506(6) . ?
C13 Cr1 2.278(4) . ?
C14 C15 1.414(7) . ?
C14 C19 1.507(7) . ?
C14 Cr1 2.276(4) . ?
C15 C20 1.499(6) . ?
C15 Cr1 2.272(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C25 1.402(6) . ?
C21 C22 1.417(6) . ?
C21 C26 1.501(6) . ?
C21 Cr2 2.255(4) . ?
C22 C23 1.419(6) . ?
C22 C27 1.504(6) . ?
C22 Cr2 2.286(4) . ?
C23 C24 1.417(6) . ?
C23 C28 1.507(6) . ?
C23 Cr2 2.292(4) . ?
C24 C25 1.429(6) . ?
C24 C29 1.493(6) . ?
C24 Cr2 2.275(4) . ?
C25 C30 1.512(6) . ?
C25 Cr2 2.233(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C35 1.416(6) . ?
C31 C32 1.422(6) . ?
C31 C36 1.498(6) . ?
C31 Cr3 2.253(4) . ?
C32 C33 1.412(6) . ?
C32 C37 1.497(6) . ?
C32 Cr3 2.267(4) . ?
C33 C34 1.421(6) . ?
C33 C38 1.498(6) . ?
C33 Cr3 2.277(4) . ?
C34 C35 1.413(7) . ?
C34 C39 1.500(6) . ?
C34 Cr3 2.272(4) . ?
C35 C40 1.507(7) . ?
C35 Cr3 2.257(4) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.397(7) . ?
C41 C45 1.418(6) . ?
C41 C46 1.501(7) . ?
C41 Cr4 2.280(4) . ?
C42 C43 1.428(6) . ?
C42 C47 1.504(6) . ?
C42 Cr4 2.269(4) . ?
C43 C44 1.420(7) . ?
C43 C48 1.497(7) . ?
C43 Cr4 2.261(4) . ?
C44 C45 1.412(6) . ?
C44 C49 1.503(6) . ?
C44 Cr4 2.253(4) . ?
C45 C50 1.508(7) . ?
C45 Cr4 2.253(4) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
Cr1 Cr2 2.5092(9) . ?
Cr1 Cr4 2.5856(9) . ?
Cr1 Cr3 2.7534(9) . ?
Cr1 H2 2.07(5) . ?
Cr1 H3 1.72(6) . ?
Cr1 H4 1.79(6) . ?
Cr2 Cr3 2.5913(9) . ?
Cr2 Cr4 2.7449(9) . ?
Cr2 H1 1.93(4) . ?
Cr2 H3 1.85(6) . ?
Cr2 H4 1.95(6) . ?
Cr3 Cr4 2.5318(9) . ?
Cr3 H1 1.80(4) . ?
Cr3 H2 1.91(5) . ?
Cr3 H4 1.74(6) . ?
Cr4 H1 1.76(4) . ?
Cr4 H2 1.88(5) . ?
Cr4 H3 1.78(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 C11 C12 107.6(4) . . ?
C15 C11 C16 127.5(4) . . ?
C12 C11 C16 124.5(4) . . ?
C15 C11 Cr1 72.7(2) . . ?
C12 C11 Cr1 72.5(2) . . ?
C16 C11 Cr1 125.9(3) . . ?
C13 C12 C11 107.3(4) . . ?
C13 C12 C17 125.4(5) . . ?
C11 C12 C17 126.6(5) . . ?
C13 C12 Cr1 72.0(2) . . ?
C11 C12 Cr1 70.6(2) . . ?
C17 C12 Cr1 129.9(3) . . ?
C14 C13 C12 108.6(4) . . ?
C14 C13 C18 127.3(5) . . ?
C12 C13 C18 123.9(5) . . ?
C14 C13 Cr1 72.0(2) . . ?
C12 C13 Cr1 71.7(2) . . ?
C18 C13 Cr1 126.4(3) . . ?
C13 C14 C15 108.4(4) . . ?
C13 C14 C19 128.1(5) . . ?
C15 C14 C19 123.3(5) . . ?
C13 C14 Cr1 72.2(2) . . ?
C15 C14 Cr1 71.7(2) . . ?
C19 C14 Cr1 126.4(3) . . ?
C14 C15 C11 108.0(4) . . ?
C14 C15 C20 126.0(5) . . ?
C11 C15 C20 125.1(5) . . ?
C14 C15 Cr1 72.0(2) . . ?
C11 C15 Cr1 70.8(2) . . ?
C20 C15 Cr1 130.8(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.1(4) . . ?
C25 C21 C26 128.2(4) . . ?
C22 C21 C26 123.1(4) . . ?
C25 C21 Cr2 70.9(2) . . ?
C22 C21 Cr2 73.0(2) . . ?
C26 C21 Cr2 128.5(3) . . ?
C21 C22 C23 107.9(4) . . ?
C21 C22 C27 123.6(4) . . ?
C23 C22 C27 127.8(4) . . ?
C21 C22 Cr2 70.6(2) . . ?
C23 C22 Cr2 72.2(2) . . ?
C27 C22 Cr2 130.0(3) . . ?
C24 C23 C22 108.3(4) . . ?
C24 C23 C28 125.0(4) . . ?
C22 C23 C28 126.7(4) . . ?
C24 C23 Cr2 71.3(2) . . ?
C22 C23 Cr2 71.7(2) . . ?
C28 C23 Cr2 125.0(3) . . ?
C23 C24 C25 107.1(4) . . ?
C23 C24 C29 127.2(4) . . ?
C25 C24 C29 124.7(4) . . ?
C23 C24 Cr2 72.6(2) . . ?
C25 C24 Cr2 69.9(2) . . ?
C29 C24 Cr2 131.8(3) . . ?
C21 C25 C24 108.7(4) . . ?
C21 C25 C30 127.4(4) . . ?
C24 C25 C30 123.7(4) . . ?
C21 C25 Cr2 72.6(2) . . ?
C24 C25 Cr2 73.1(2) . . ?
C30 C25 Cr2 125.1(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 108.0(4) . . ?
C35 C31 C36 127.8(4) . . ?
C32 C31 C36 123.5(4) . . ?
C35 C31 Cr3 71.9(2) . . ?
C32 C31 Cr3 72.2(2) . . ?
C36 C31 Cr3 129.3(3) . . ?
C33 C32 C31 107.9(4) . . ?
C33 C32 C37 128.5(4) . . ?
C31 C32 C37 123.2(4) . . ?
C33 C32 Cr3 72.3(2) . . ?
C31 C32 Cr3 71.1(2) . . ?
C37 C32 Cr3 127.6(3) . . ?
C32 C33 C34 108.0(4) . . ?
C32 C33 C38 127.9(4) . . ?
C34 C33 C38 123.9(4) . . ?
C32 C33 Cr3 71.5(2) . . ?
C34 C33 Cr3 71.6(2) . . ?
C38 C33 Cr3 127.1(3) . . ?
C35 C34 C33 108.1(4) . . ?
C35 C34 C39 125.7(5) . . ?
C33 C34 C39 125.3(5) . . ?
C35 C34 Cr3 71.3(2) . . ?
C33 C34 Cr3 72.0(2) . . ?
C39 C34 Cr3 131.0(3) . . ?
C34 C35 C31 108.0(4) . . ?
C34 C35 C40 124.8(5) . . ?
C31 C35 C40 127.0(5) . . ?
C34 C35 Cr3 72.4(2) . . ?
C31 C35 Cr3 71.5(2) . . ?
C40 C35 Cr3 125.4(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C45 108.4(4) . . ?
C42 C41 C46 128.3(5) . . ?
C45 C41 C46 122.6(5) . . ?
C42 C41 Cr4 71.7(2) . . ?
C45 C41 Cr4 70.7(2) . . ?
C46 C41 Cr4 131.0(3) . . ?
C41 C42 C43 108.1(4) . . ?
C41 C42 C47 127.2(5) . . ?
C43 C42 C47 124.4(5) . . ?
C41 C42 Cr4 72.5(2) . . ?
C43 C42 Cr4 71.3(2) . . ?
C47 C42 Cr4 125.6(3) . . ?
C44 C43 C42 107.6(4) . . ?
C44 C43 C48 126.5(4) . . ?
C42 C43 C48 125.1(5) . . ?
C44 C43 Cr4 71.4(2) . . ?
C42 C43 Cr4 71.9(2) . . ?
C48 C43 Cr4 130.5(3) . . ?
C45 C44 C43 107.8(4) . . ?
C45 C44 C49 127.4(5) . . ?
C43 C44 C49 124.7(4) . . ?
C45 C44 Cr4 71.7(2) . . ?
C43 C44 Cr4 72.0(2) . . ?
C49 C44 Cr4 125.9(3) . . ?
C44 C45 C41 108.1(4) . . ?
C44 C45 C50 127.2(4) . . ?
C41 C45 C50 123.7(4) . . ?
C44 C45 Cr4 71.7(2) . . ?
C41 C45 Cr4 72.8(2) . . ?
C50 C45 Cr4 129.8(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C11 Cr1 C15 36.49(16) . . ?
C11 Cr1 C12 36.91(15) . . ?
C15 Cr1 C12 60.73(15) . . ?
C11 Cr1 C14 60.81(15) . . ?
C15 Cr1 C14 36.23(17) . . ?
C12 Cr1 C14 60.37(16) . . ?
C11 Cr1 C13 60.90(15) . . ?
C15 Cr1 C13 60.19(16) . . ?
C12 Cr1 C13 36.27(16) . . ?
C14 Cr1 C13 35.79(17) . . ?
C11 Cr1 Cr2 125.31(11) . . ?
C15 Cr1 Cr2 113.80(11) . . ?
C12 Cr1 Cr2 158.05(12) . . ?
C14 Cr1 Cr2 129.47(13) . . ?
C13 Cr1 Cr2 162.78(13) . . ?
C11 Cr1 Cr4 126.35(12) . . ?
C15 Cr1 Cr4 160.27(13) . . ?
C12 Cr1 Cr4 112.16(11) . . ?
C14 Cr1 Cr4 159.42(13) . . ?
C13 Cr1 Cr4 126.46(12) . . ?
Cr2 Cr1 Cr4 65.18(3) . . ?
C11 Cr1 Cr3 175.33(11) . . ?
C15 Cr1 Cr3 141.52(12) . . ?
C12 Cr1 Cr3 139.83(11) . . ?
C14 Cr1 Cr3 115.14(11) . . ?
C13 Cr1 Cr3 114.51(11) . . ?
Cr2 Cr1 Cr3 58.78(2) . . ?
Cr4 Cr1 Cr3 56.51(2) . . ?
C11 Cr1 H2 134.4(13) . . ?
C15 Cr1 H2 148.5(13) . . ?
C12 Cr1 H2 98.6(13) . . ?
C14 Cr1 H2 114.1(13) . . ?
C13 Cr1 H2 88.9(13) . . ?
Cr2 Cr1 H2 93.9(13) . . ?
Cr4 Cr1 H2 46.0(13) . . ?
Cr3 Cr1 H2 43.9(13) . . ?
C11 Cr1 H3 100(2) . . ?
C15 Cr1 H3 120(2) . . ?
C12 Cr1 H3 114(2) . . ?
C14 Cr1 H3 156(2) . . ?
C13 Cr1 H3 150(2) . . ?
Cr2 Cr1 H3 48(2) . . ?
Cr4 Cr1 H3 43(2) . . ?
Cr3 Cr1 H3 84(2) . . ?
H2 Cr1 H3 89(2) . . ?
C11 Cr1 H4 141(2) . . ?
C15 Cr1 H4 106(2) . . ?
C12 Cr1 H4 150(2) . . ?
C14 Cr1 H4 92(2) . . ?
C13 Cr1 H4 113(2) . . ?
Cr2 Cr1 H4 51(2) . . ?
Cr4 Cr1 H4 89(2) . . ?
Cr3 Cr1 H4 38(2) . . ?
H2 Cr1 H4 80(2) . . ?
H3 Cr1 H4 96(3) . . ?
C25 Cr2 C21 36.40(15) . . ?
C25 Cr2 C24 36.94(15) . . ?
C21 Cr2 C24 61.01(15) . . ?
C25 Cr2 C22 60.65(15) . . ?
C21 Cr2 C22 36.36(14) . . ?
C24 Cr2 C22 60.54(15) . . ?
C25 Cr2 C23 60.73(15) . . ?
C21 Cr2 C23 60.56(15) . . ?
C24 Cr2 C23 36.14(16) . . ?
C22 Cr2 C23 36.12(16) . . ?
C25 Cr2 Cr1 119.48(11) . . ?
C21 Cr2 Cr1 113.57(11) . . ?
C24 Cr2 Cr1 149.33(12) . . ?
C22 Cr2 Cr1 134.98(12) . . ?
C23 Cr2 Cr1 170.86(13) . . ?
C25 Cr2 Cr3 129.05(12) . . ?
C21 Cr2 Cr3 164.28(11) . . ?
C24 Cr2 Cr3 111.21(11) . . ?
C22 Cr2 Cr3 154.50(11) . . ?
C23 Cr2 Cr3 122.39(12) . . ?
Cr1 Cr2 Cr3 65.32(3) . . ?
C25 Cr2 Cr4 173.75(12) . . ?
C21 Cr2 Cr4 137.63(11) . . ?
C24 Cr2 Cr4 147.22(11) . . ?
C22 Cr2 Cr4 115.73(11) . . ?
C23 Cr2 Cr4 119.91(11) . . ?
Cr1 Cr2 Cr4 58.75(2) . . ?
Cr3 Cr2 Cr4 56.56(2) . . ?
C25 Cr2 H1 145.5(12) . . ?
C21 Cr2 H1 149.3(12) . . ?
C24 Cr2 H1 108.8(12) . . ?
C22 Cr2 H1 112.9(12) . . ?
C23 Cr2 H1 93.7(12) . . ?
Cr1 Cr2 H1 89.6(12) . . ?
Cr3 Cr2 H1 44.0(11) . . ?
Cr4 Cr2 H1 39.7(12) . . ?
C25 Cr2 H3 134.2(19) . . ?
C21 Cr2 H3 103.2(19) . . ?
C24 Cr2 H3 161(2) . . ?
C22 Cr2 H3 100.9(19) . . ?
C23 Cr2 H3 129(2) . . ?
Cr1 Cr2 H3 43.3(19) . . ?
Cr3 Cr2 H3 86.5(19) . . ?
Cr4 Cr2 H3 39.9(19) . . ?
H1 Cr2 H3 79(2) . . ?
C25 Cr2 H4 101.6(18) . . ?
C21 Cr2 H4 125.0(18) . . ?
C24 Cr2 H4 110.3(18) . . ?
C22 Cr2 H4 160.9(18) . . ?
C23 Cr2 H4 143.6(18) . . ?
Cr1 Cr2 H4 45.1(18) . . ?
Cr3 Cr2 H4 42.2(18) . . ?
Cr4 Cr2 H4 81.3(18) . . ?
H1 Cr2 H4 86(2) . . ?
H3 Cr2 H4 87(3) . . ?
C31 Cr3 C35 36.61(16) . . ?
C31 Cr3 C32 36.68(15) . . ?
C35 Cr3 C32 61.02(15) . . ?
C31 Cr3 C34 60.76(15) . . ?
C35 Cr3 C34 36.35(17) . . ?
C32 Cr3 C34 60.67(15) . . ?
C31 Cr3 C33 60.78(15) . . ?
C35 Cr3 C33 60.80(16) . . ?
C32 Cr3 C33 36.21(14) . . ?
C34 Cr3 C33 36.42(16) . . ?
C31 Cr3 Cr4 114.62(11) . . ?
C35 Cr3 Cr4 117.61(12) . . ?
C32 Cr3 Cr4 138.43(11) . . ?
C34 Cr3 Cr4 145.24(13) . . ?
C33 Cr3 Cr4 174.61(11) . . ?
C31 Cr3 Cr2 141.84(12) . . ?
C35 Cr3 Cr2 177.28(12) . . ?
C32 Cr3 Cr2 116.40(11) . . ?
C34 Cr3 Cr2 142.23(12) . . ?
C33 Cr3 Cr2 116.68(11) . . ?
Cr4 Cr3 Cr2 64.78(3) . . ?
C31 Cr3 Cr1 159.60(12) . . ?
C35 Cr3 Cr1 126.17(12) . . ?
C32 Cr3 Cr1 160.18(11) . . ?
C34 Cr3 Cr1 112.63(11) . . ?
C33 Cr3 Cr1 126.92(11) . . ?
Cr4 Cr3 Cr1 58.40(2) . . ?
Cr2 Cr3 Cr1 55.90(2) . . ?
C31 Cr3 H1 102.6(12) . . ?
C35 Cr3 H1 132.4(12) . . ?
C32 Cr3 H1 102.8(12) . . ?
C34 Cr3 H1 162.4(12) . . ?
C33 Cr3 H1 132.4(13) . . ?
Cr4 Cr3 H1 44.2(12) . . ?
Cr2 Cr3 H1 48.2(12) . . ?
Cr1 Cr3 H1 85.0(12) . . ?
C31 Cr3 H2 111.7(14) . . ?
C35 Cr3 H2 87.4(14) . . ?
C32 Cr3 H2 147.2(14) . . ?
C34 Cr3 H2 99.8(14) . . ?
C33 Cr3 H2 135.6(14) . . ?
Cr4 Cr3 H2 47.5(14) . . ?
Cr2 Cr3 H2 95.3(14) . . ?
Cr1 Cr3 H2 48.5(14) . . ?
H1 Cr3 H2 91.7(19) . . ?
C31 Cr3 H4 154(2) . . ?
C35 Cr3 H4 131(2) . . ?
C32 Cr3 H4 121(2) . . ?
C34 Cr3 H4 98(2) . . ?
C33 Cr3 H4 93(2) . . ?
Cr4 Cr3 H4 92(2) . . ?
Cr2 Cr3 H4 49(2) . . ?
Cr1 Cr3 H4 39(2) . . ?
H1 Cr3 H4 96(2) . . ?
H2 Cr3 H4 86(2) . . ?
C45 Cr4 C44 36.53(16) . . ?
C45 Cr4 C43 60.92(16) . . ?
C44 Cr4 C43 36.67(17) . . ?
C45 Cr4 C42 60.61(16) . . ?
C44 Cr4 C42 61.06(15) . . ?
C43 Cr4 C42 36.74(16) . . ?
C45 Cr4 C41 36.44(16) . . ?
C44 Cr4 C41 60.72(15) . . ?
C43 Cr4 C41 60.48(16) . . ?
C42 Cr4 C41 35.75(17) . . ?
C45 Cr4 Cr3 137.30(12) . . ?
C44 Cr4 Cr3 173.81(12) . . ?
C43 Cr4 Cr3 146.19(12) . . ?
C42 Cr4 Cr3 118.06(11) . . ?
C41 Cr4 Cr3 114.63(11) . . ?
C45 Cr4 Cr1 118.57(11) . . ?
C44 Cr4 Cr1 116.01(11) . . ?
C43 Cr4 Cr1 139.67(12) . . ?
C42 Cr4 Cr1 176.41(12) . . ?
C41 Cr4 Cr1 145.62(13) . . ?
Cr3 Cr4 Cr1 65.09(2) . . ?
C45 Cr4 Cr2 162.29(12) . . ?
C44 Cr4 Cr2 127.33(12) . . ?
C43 Cr4 Cr2 110.85(12) . . ?
C42 Cr4 Cr2 123.50(13) . . ?
C41 Cr4 Cr2 156.10(12) . . ?
Cr3 Cr4 Cr2 58.66(2) . . ?
Cr1 Cr4 Cr2 56.07(2) . . ?
C45 Cr4 H1 149.1(12) . . ?
C44 Cr4 H1 139.2(13) . . ?
C43 Cr4 H1 103.1(13) . . ?
C42 Cr4 H1 90.4(13) . . ?
C41 Cr4 H1 113.2(13) . . ?
Cr3 Cr4 H1 45.4(12) . . ?
Cr1 Cr4 H1 91.0(12) . . ?
Cr2 Cr4 H1 44.4(12) . . ?
C45 Cr4 H2 97.4(15) . . ?
C44 Cr4 H2 126.6(15) . . ?
C43 Cr4 H2 157.9(14) . . ?
C42 Cr4 H2 130.9(14) . . ?
C41 Cr4 H2 100.0(14) . . ?
Cr3 Cr4 H2 48.6(14) . . ?
Cr1 Cr4 H2 52.2(14) . . ?
Cr2 Cr4 H2 91.1(14) . . ?
H1 Cr4 H2 93.9(19) . . ?
C45 Cr4 H3 122(2) . . ?
C44 Cr4 H3 95(2) . . ?
C43 Cr4 H3 101(2) . . ?
C42 Cr4 H3 135(2) . . ?
C41 Cr4 H3 155(2) . . ?
Cr3 Cr4 H3 90(2) . . ?
Cr1 Cr4 H3 42(2) . . ?
Cr2 Cr4 H3 42(2) . . ?
H1 Cr4 H3 86(2) . . ?
H2 Cr4 H3 94(2) . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene-d6'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2418691'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_date             2024-07-04T17:42:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H42 Cl2 Cr2 N2, 2(C6 H5 F)'
_chemical_formula_sum            'C44 H52 Cl2 Cr2 F2 N2'
_chemical_formula_weight         821.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8952(10)
_cell_length_b                   17.2829(14)
_cell_length_c                   19.3699(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3982.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7259
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.07
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.745

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.00176
_diffrn_orient_matrix_ub_12      0.04417
_diffrn_orient_matrix_ub_13      -0.033331
_diffrn_orient_matrix_ub_21      -0.076908
_diffrn_orient_matrix_ub_22      -0.014226
_diffrn_orient_matrix_ub_23      -0.016539
_diffrn_orient_matrix_ub_31      -0.033904
_diffrn_orient_matrix_ub_32      0.034562
_diffrn_orient_matrix_ub_33      0.035788
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_number            112624
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             4088
_reflns_number_gt                2988
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+9.5844P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4088
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.164
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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'

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
H1 H 0.446(5) 0.545(3) 0.584(3) 0.065(17) Uiso 1 1 d . . . . .
C1 C 0.2969(3) 0.5058(2) 0.56994(19) 0.0262(8) Uani 1 1 d . . . . .
C2 C 0.2571(3) 0.5549(2) 0.6220(2) 0.0336(9) Uani 1 1 d . . . . .
H2 H 0.30687 0.590459 0.643635 0.04 Uiso 1 1 calc R U . . .
C3 C 0.1451(4) 0.5519(3) 0.6422(2) 0.0423(11) Uani 1 1 d . . . . .
H3 H 0.118604 0.585416 0.677489 0.051 Uiso 1 1 calc R U . . .
C4 C 0.0721(4) 0.5005(3) 0.6113(2) 0.0437(11) Uani 1 1 d . . . . .
H4 H -0.004609 0.498686 0.624895 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1112(4) 0.4520(3) 0.5607(3) 0.0429(10) Uani 1 1 d . . . . .
H5 H 0.061037 0.416575 0.539226 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2229(3) 0.4538(2) 0.5403(2) 0.0344(9) Uani 1 1 d . . . . .
H6 H 0.24881 0.419127 0.505733 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6433(3) 0.4232(2) 0.61933(19) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.5358(3) 0.3981(2) 0.64301(18) 0.0268(8) Uani 1 1 d . . . . .
C13 C 0.5085(3) 0.3286(2) 0.6082(2) 0.0279(8) Uani 1 1 d . . . . .
C14 C 0.6009(3) 0.3093(2) 0.5646(2) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.6834(3) 0.3672(2) 0.5717(2) 0.0292(8) Uani 1 1 d . . . . .
C16 C 0.7084(4) 0.4902(2) 0.6473(2) 0.0376(10) Uani 1 1 d . . . . .
H16A H 0.747126 0.47451 0.689709 0.056 Uiso 1 1 calc R U . . .
H16B H 0.656905 0.532961 0.657518 0.056 Uiso 1 1 calc R U . . .
H16C H 0.763839 0.507035 0.613038 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4660(4) 0.4365(2) 0.6980(2) 0.0351(9) Uani 1 1 d . . . . .
H17A H 0.386156 0.426635 0.689088 0.053 Uiso 1 1 calc R U . . .
H17B H 0.479942 0.492362 0.697434 0.053 Uiso 1 1 calc R U . . .
H17C H 0.486394 0.415462 0.743285 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4035(3) 0.2822(2) 0.6176(2) 0.0370(9) Uani 1 1 d . . . . .
H18A H 0.405494 0.256262 0.662634 0.056 Uiso 1 1 calc R U . . .
H18B H 0.398072 0.243303 0.580955 0.056 Uiso 1 1 calc R U . . .
H18C H 0.338004 0.316526 0.61555 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6108(4) 0.2371(2) 0.5218(2) 0.0406(10) Uani 1 1 d . . . . .
H19A H 0.663461 0.246148 0.483697 0.061 Uiso 1 1 calc R U . . .
H19B H 0.536896 0.223458 0.503062 0.061 Uiso 1 1 calc R U . . .
H19C H 0.638605 0.194664 0.55065 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7991(3) 0.3650(3) 0.5406(2) 0.0399(10) Uani 1 1 d . . . . .
H20A H 0.845755 0.328053 0.566181 0.06 Uiso 1 1 calc R U . . .
H20B H 0.83301 0.416546 0.543152 0.06 Uiso 1 1 calc R U . . .
H20C H 0.793901 0.348785 0.492223 0.06 Uiso 1 1 calc R U . . .
Cl1 Cl 0.42173(8) 0.35374(5) 0.44551(5) 0.0294(2) Uani 1 1 d . . . . .
Cr1 Cr 0.52328(5) 0.42208(3) 0.52949(3) 0.02119(19) Uani 1 1 d . . . . .
N1 N 0.4119(3) 0.51107(18) 0.55020(16) 0.0259(7) Uani 1 1 d . . . . .
C100 C 0.7256(4) 0.2754(3) 0.7299(2) 0.0481(12) Uani 1 1 d . . . . .
C101 C 0.6569(4) 0.3035(3) 0.7814(2) 0.0522(13) Uani 1 1 d . . . . .
H101 H 0.66916 0.352918 0.801602 0.063 Uiso 1 1 calc R U . . .
C102 C 0.5695(4) 0.2564(4) 0.8023(2) 0.0597(16) Uani 1 1 d . . . . .
H102 H 0.52055 0.2737 0.837865 0.072 Uiso 1 1 calc R U . . .
C103 C 0.5516(4) 0.1853(3) 0.7730(3) 0.0534(13) Uani 1 1 d . . . . .
H103 H 0.490311 0.1546 0.788416 0.064 Uiso 1 1 calc R U . . .
C104 C 0.6212(4) 0.1574(4) 0.7214(3) 0.0642(16) Uani 1 1 d . . . . .
H104 H 0.608957 0.107977 0.70129 0.077 Uiso 1 1 calc R U . . .
C105 C 0.7103(4) 0.2047(3) 0.7000(2) 0.0470(11) Uani 1 1 d . . . . .
H105 H 0.759976 0.187548 0.664731 0.056 Uiso 1 1 calc R U . . .
F1 F 0.8083(4) 0.3183(3) 0.7098(2) 0.0980(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.383(5) . ?
C1 C2 1.401(5) . ?
C1 N1 1.423(5) . ?
C2 C3 1.390(6) . ?
C3 C4 1.379(7) . ?
C4 C5 1.371(6) . ?
C5 C6 1.387(6) . ?
C11 C15 1.420(5) . ?
C11 C12 1.426(5) . ?
C11 C16 1.495(5) . ?
C11 Cr1 2.251(4) . ?
C12 C13 1.415(5) . ?
C12 C17 1.505(5) . ?
C12 Cr1 2.243(4) . ?
C13 C14 1.426(5) . ?
C13 C18 1.496(5) . ?
C13 Cr1 2.228(4) . ?
C14 C15 1.409(5) . ?
C14 C19 1.503(5) . ?
C14 Cr1 2.261(4) . ?
C15 C20 1.502(5) . ?
C15 Cr1 2.279(4) . ?
Cl1 Cr1 2.3453(10) . ?
Cr1 N1 2.069(3) . ?
Cr1 N1 2.077(3) 5_666 ?
Cr1 Cr1 2.9776(11) 5_666 ?
C100 F1 1.292(6) . ?
C100 C105 1.364(7) . ?
C100 C101 1.378(7) . ?
C101 C102 1.382(8) . ?
C102 C103 1.369(8) . ?
C103 C104 1.385(8) . ?
C104 C105 1.402(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.5(3) . . ?
C6 C1 N1 122.8(3) . . ?
C2 C1 N1 118.7(3) . . ?
C3 C2 C1 120.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C5 C4 C3 119.4(4) . . ?
C4 C5 C6 121.0(4) . . ?
C1 C6 C5 120.5(4) . . ?
C15 C11 C12 107.6(3) . . ?
C15 C11 C16 126.1(4) . . ?
C12 C11 C16 125.7(4) . . ?
C15 C11 Cr1 72.8(2) . . ?
C12 C11 Cr1 71.2(2) . . ?
C16 C11 Cr1 128.0(3) . . ?
C13 C12 C11 108.1(3) . . ?
C13 C12 C17 125.8(4) . . ?
C11 C12 C17 126.0(4) . . ?
C13 C12 Cr1 71.0(2) . . ?
C11 C12 Cr1 71.8(2) . . ?
C17 C12 Cr1 125.2(3) . . ?
C12 C13 C14 107.7(3) . . ?
C12 C13 C18 126.0(4) . . ?
C14 C13 C18 126.2(4) . . ?
C12 C13 Cr1 72.1(2) . . ?
C14 C13 Cr1 72.8(2) . . ?
C18 C13 Cr1 122.6(3) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 126.1(4) . . ?
C13 C14 C19 125.6(4) . . ?
C15 C14 Cr1 72.6(2) . . ?
C13 C14 Cr1 70.2(2) . . ?
C19 C14 Cr1 125.6(3) . . ?
C14 C15 C11 108.3(3) . . ?
C14 C15 C20 125.5(4) . . ?
C11 C15 C20 125.9(4) . . ?
C14 C15 Cr1 71.2(2) . . ?
C11 C15 Cr1 70.6(2) . . ?
C20 C15 Cr1 129.2(3) . . ?
N1 Cr1 N1 88.19(12) . 5_666 ?
N1 Cr1 C13 110.84(13) . . ?
N1 Cr1 C13 160.25(13) 5_666 . ?
N1 Cr1 C12 89.43(13) . . ?
N1 Cr1 C12 143.81(14) 5_666 . ?
C13 Cr1 C12 36.90(14) . . ?
N1 Cr1 C11 104.46(13) . . ?
N1 Cr1 C11 109.53(13) 5_666 . ?
C13 Cr1 C11 61.80(14) . . ?
C12 Cr1 C11 37.01(14) . . ?
N1 Cr1 C14 147.55(13) . . ?
N1 Cr1 C14 123.45(13) 5_666 . ?
C13 Cr1 C14 37.02(14) . . ?
C12 Cr1 C14 61.24(14) . . ?
C11 Cr1 C14 61.08(13) . . ?
N1 Cr1 C15 140.79(14) . . ?
N1 Cr1 C15 100.81(13) 5_666 . ?
C13 Cr1 C15 61.25(14) . . ?
C12 Cr1 C15 61.05(14) . . ?
C11 Cr1 C15 36.53(14) . . ?
C14 Cr1 C15 36.16(14) . . ?
N1 Cr1 Cl1 100.30(10) . . ?
N1 Cr1 Cl1 87.47(10) 5_666 . ?
C13 Cr1 Cl1 93.94(10) . . ?
C12 Cr1 Cl1 128.40(10) . . ?
C11 Cr1 Cl1 150.15(10) . . ?
C14 Cr1 Cl1 89.11(10) . . ?
C15 Cr1 Cl1 118.02(10) . . ?
N1 Cr1 Cr1 44.20(9) . 5_666 ?
N1 Cr1 Cr1 44.00(9) 5_666 5_666 ?
C13 Cr1 Cr1 154.65(10) . 5_666 ?
C12 Cr1 Cr1 123.78(10) . 5_666 ?
C11 Cr1 Cr1 114.00(10) . 5_666 ?
C14 Cr1 Cr1 166.15(11) . 5_666 ?
C15 Cr1 Cr1 132.01(10) . 5_666 ?
Cl1 Cr1 Cr1 95.37(3) . 5_666 ?
C1 N1 Cr1 128.3(3) . . ?
C1 N1 Cr1 126.3(2) . 5_666 ?
Cr1 N1 Cr1 91.81(12) . 5_666 ?
F1 C100 C105 119.2(5) . . ?
F1 C100 C101 117.8(5) . . ?
C105 C100 C101 123.0(5) . . ?
C100 C101 C102 116.7(5) . . ?
C103 C102 C101 121.6(5) . . ?
C102 C103 C104 121.3(6) . . ?
C103 C104 C105 117.6(6) . . ?
C100 C105 C104 119.8(5) . . ?


