# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cr3CClCl6thf6
_database_code_depnum_ccdc_archive 'CCDC 2070952'
loop_
_audit_author_name
_audit_author_address
'Takashi Kurogi'
;Okayama University
Japan
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C25 H48 Cl7 Cr3 O6, 1.5(C5 H12)'
_chemical_formula_sum            'C32.5 H66 Cl7 Cr3 O6'
_chemical_formula_weight         957.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'

_cell_length_a                   12.435(3)
_cell_length_b                   12.435(3)
_cell_length_c                   15.058(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2016.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16186
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.277
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2594
_reflns_number_total             3074
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1207P)²+0.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.8827(2) 0.0488(2) 0.56852(11) 0.0211(5) Uani 0.6 1 d . . . A 1
Cr1B Cr 0.9525(3) 0.1189(3) 0.57027(16) 0.0189(6) Uani 0.4 1 d . . . B 2
Cl1B Cl 1.0660(4) 0.2909(4) 0.6574(3) 0.0278(9) Uani 0.4 1 d . . . B 2
Cl1A Cl 1.0528(3) 0.1766(3) 0.66569(17) 0.0232(6) Uani 0.6 1 d . . . A 1
Cl2A Cl 0.7076(3) -0.0671(3) 0.48151(19) 0.0292(7) Uani 0.6 1 d . . . A 1
Cl2B Cl 0.8247(4) -0.0525(4) 0.4738(3) 0.0233(9) Uani 0.4 1 d . . . B 2
C1A C 1.000000 0.000000 0.5119(14) 0.027(5) Uani 0.6 3 d S T P A 1
Cl3A Cl 1.000000 0.000000 0.3925(3) 0.0339(13) Uani 0.6 3 d S T P A 1
C1B C 1.000000 0.000000 0.6287(17) 0.012(5) Uani 0.3999 3 d S T P B 2
Cl3B Cl 1.000000 0.000000 0.7473(4) 0.0261(16) Uani 0.3999 3 d S T P B 2
O1A O 0.9180(10) 0.1997(10) 0.4948(7) 0.028(2) Uani 0.6 1 d D U . A 1
C2A C 0.903(3) 0.2065(16) 0.3976(10) 0.049(3) Uani 0.6 1 d D U . A 1
H2AA H 0.814228 0.158538 0.381121 0.058 Uiso 0.6 1 calc R . . A 1
H2AB H 0.948073 0.171580 0.365275 0.058 Uiso 0.6 1 calc R . . A 1
C3A C 0.9566(19) 0.3431(13) 0.3741(9) 0.063(3) Uani 0.6 1 d D U . A 1
H3AA H 1.036767 0.375173 0.342535 0.076 Uiso 0.6 1 calc R . . A 1
H3AB H 0.898496 0.354384 0.335606 0.076 Uiso 0.6 1 calc R . . A 1
C4A C 0.974(2) 0.4082(14) 0.4594(10) 0.066(3) Uani 0.6 1 d D U . A 1
H4AA H 1.056224 0.485531 0.460288 0.079 Uiso 0.6 1 calc R . . A 1
H4AB H 0.908931 0.430316 0.467775 0.079 Uiso 0.6 1 calc R . . A 1
C5A C 0.9682(14) 0.3261(10) 0.5289(7) 0.036(2) Uani 0.6 1 d D U . A 1
H5AA H 0.914659 0.326228 0.577454 0.043 Uiso 0.6 1 calc R . . A 1
H5AB H 1.052338 0.355761 0.553337 0.043 Uiso 0.6 1 calc R . . A 1
O1B O 0.8911(16) 0.2210(13) 0.4863(10) 0.030(3) Uani 0.4 1 d D U . B 2
C2B C 0.912(4) 0.228(3) 0.3910(11) 0.047(4) Uani 0.4 1 d D U . B 2
H2BA H 0.868706 0.144692 0.363113 0.057 Uiso 0.4 1 calc R . . B 2
H2BB H 1.001722 0.269161 0.376611 0.057 Uiso 0.4 1 calc R . . B 2
C3B C 0.856(3) 0.3055(17) 0.3635(13) 0.059(4) Uani 0.4 1 d D U . B 2
H3BA H 0.879725 0.336656 0.302013 0.071 Uiso 0.4 1 calc R . . B 2
H3BB H 0.764599 0.258857 0.368765 0.071 Uiso 0.4 1 calc R . . B 2
C4B C 0.914(3) 0.4090(15) 0.4300(11) 0.065(4) Uani 0.4 1 d D U . B 2
H4BA H 1.004648 0.462300 0.420820 0.078 Uiso 0.4 1 calc R . . B 2
H4BB H 0.873991 0.460581 0.430359 0.078 Uiso 0.4 1 calc R . . B 2
C5B C 0.884(2) 0.3305(15) 0.5112(11) 0.041(3) Uani 0.4 1 d D U . B 2
H5BA H 0.944880 0.376702 0.558963 0.049 Uiso 0.4 1 calc R . . B 2
H5BB H 0.800101 0.306274 0.532945 0.049 Uiso 0.4 1 calc R . . B 2
O2A O 0.7747(9) 0.1094(10) 0.6562(7) 0.035(2) Uani 0.6 1 d D U . A 1
C6A C 0.6643(11) 0.1109(15) 0.6282(8) 0.044(2) Uani 0.6 1 d D U . A 1
H6AA H 0.599196 0.027118 0.609093 0.053 Uiso 0.6 1 calc R . . A 1
H6AB H 0.683207 0.169468 0.578256 0.053 Uiso 0.6 1 calc R . . A 1
C7A C 0.6224(15) 0.1523(15) 0.7081(8) 0.066(3) Uani 0.6 1 d D U . A 1
H7AA H 0.532047 0.121941 0.708299 0.079 Uiso 0.6 1 calc R . . A 1
H7AB H 0.670029 0.243192 0.717524 0.079 Uiso 0.6 1 calc R . . A 1
C8A C 0.6593(13) 0.0815(15) 0.7703(9) 0.055(3) Uani 0.6 1 d D U . A 1
H8AA H 0.654597 0.105288 0.832313 0.066 Uiso 0.6 1 calc R . . A 1
H8AB H 0.600326 -0.008604 0.763949 0.066 Uiso 0.6 1 calc R . . A 1
C9A C 0.7877(14) 0.107(3) 0.7517(8) 0.043(3) Uani 0.6 1 d D U . A 1
H9AA H 0.852549 0.187529 0.776003 0.052 Uiso 0.6 1 calc R . . A 1
H9AB H 0.801882 0.039201 0.771681 0.052 Uiso 0.6 1 calc R . . A 1
O2B O 0.7897(14) 0.0783(15) 0.6473(11) 0.032(3) Uani 0.4 1 d D U . B 2
C6B C 0.6685(14) 0.030(2) 0.6072(11) 0.038(3) Uani 0.4 1 d D U . B 2
H6BA H 0.632338 -0.058656 0.591876 0.045 Uiso 0.4 1 calc R . . B 2
H6BB H 0.673466 0.077164 0.552792 0.045 Uiso 0.4 1 calc R . . B 2
C7B C 0.5929(19) 0.048(2) 0.6775(11) 0.051(3) Uani 0.4 1 d D U . B 2
H7BA H 0.502651 -0.005785 0.667083 0.061 Uiso 0.4 1 calc R . . B 2
H7BB H 0.613831 0.135352 0.682464 0.061 Uiso 0.4 1 calc R . . B 2
C8B C 0.6358(18) 0.006(2) 0.7573(13) 0.055(4) Uani 0.4 1 d D U . B 2
H8BA H 0.605727 0.021508 0.814102 0.066 Uiso 0.4 1 calc R . . B 2
H8BB H 0.615606 -0.081419 0.753435 0.066 Uiso 0.4 1 calc R . . B 2
C9B C 0.7701(19) 0.097(3) 0.7400(13) 0.042(4) Uani 0.4 1 d D U . B 2
H9BA H 0.788427 0.182977 0.750249 0.050 Uiso 0.4 1 calc R . . B 2
H9BB H 0.823820 0.079849 0.779207 0.050 Uiso 0.4 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1A Cl1A 2.389(3) 2_645 ?
Cr1A Cl1A 2.404(3) . ?
Cr1A Cl2A 2.323(4) . ?
Cr1A C1A 2.027(9) . ?
Cr1A O1A 2.030(11) . ?
Cr1A O2A 2.264(11) . ?
Cr1B Cl1B 2.295(5) . ?
Cr1B Cl2B 2.407(5) . ?
Cr1B Cl2B 2.367(5) 3_765 ?
Cr1B C1B 2.044(11) . ?
Cr1B O1B 2.183(14) . ?
Cr1B O2B 2.163(17) . ?
C1A Cl3A 1.80(2) . ?
C1B Cl3B 1.79(3) . ?
O1A C2A 1.483(15) . ?
O1A C5A 1.464(13) . ?
C2A C3A 1.524(19) . ?
C3A C4A 1.475(17) . ?
C4A C5A 1.437(16) . ?
O1B C2B 1.454(7) . ?
O1B C5B 1.454(7) . ?
C2B C3B 1.502(7) . ?
C3B C4B 1.499(7) . ?
C4B C5B 1.492(7) . ?
O2A C6A 1.445(7) . ?
O2A C9A 1.449(7) . ?
C6A C7A 1.500(7) . ?
C7A C8A 1.506(7) . ?
C8A C9A 1.491(7) . ?
O2B C6B 1.446(7) . ?
O2B C9B 1.456(7) . ?
C6B C7B 1.501(7) . ?
C7B C8B 1.505(8) . ?
C8B C9B 1.498(8) . ?

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
Cl1A Cr1A Cl1A 89.71(14) 2_645 . ?
Cl2A Cr1A Cl1A 90.89(14) . 2_645 ?
Cl2A Cr1A Cl1A 174.52(13) . . ?
C1A Cr1A Cl1A 85.8(4) . . ?
C1A Cr1A Cl1A 86.2(4) . 2_645 ?
C1A Cr1A Cl2A 99.7(4) . . ?
C1A Cr1A O1A 101.0(5) . . ?
C1A Cr1A O2A 168.6(5) . . ?
O1A Cr1A Cl1A 172.8(3) . 2_645 ?
O1A Cr1A Cl1A 90.6(3) . . ?
O1A Cr1A Cl2A 88.1(3) . . ?
O1A Cr1A O2A 84.4(4) . . ?
O2A Cr1A Cl1A 88.5(3) . 2_645 ?
O2A Cr1A Cl1A 84.1(3) . . ?
O2A Cr1A Cl2A 90.4(3) . . ?
Cl1B Cr1B Cl2B 175.1(2) . . ?
Cl1B Cr1B Cl2B 91.9(2) . 3_765 ?
Cl2B Cr1B Cl2B 89.4(2) 3_765 . ?
C1B Cr1B Cl1B 99.4(5) . . ?
C1B Cr1B Cl2B 86.5(5) . 3_765 ?
C1B Cr1B Cl2B 85.5(5) . . ?
C1B Cr1B O1B 169.0(7) . . ?
C1B Cr1B O2B 100.1(6) . . ?
O1B Cr1B Cl1B 91.1(4) . . ?
O1B Cr1B Cl2B 89.6(4) . 3_765 ?
O1B Cr1B Cl2B 84.1(4) . . ?
O2B Cr1B Cl1B 88.8(4) . . ?
O2B Cr1B Cl2B 89.4(4) . . ?
O2B Cr1B Cl2B 173.1(4) . 3_765 ?
O2B Cr1B O1B 83.5(6) . . ?
Cr1A Cl1A Cr1A 83.31(12) 3_765 . ?
Cr1B Cl2B Cr1B 84.07(18) 2_645 . ?
Cr1A C1A Cr1A 103.6(6) . 2_645 ?
Cr1A C1A Cr1A 103.6(6) 3_765 2_645 ?
Cr1A C1A Cr1A 103.6(6) . 3_765 ?
Cl3A C1A Cr1A 114.9(5) . 2_645 ?
Cl3A C1A Cr1A 114.9(5) . 3_765 ?
Cl3A C1A Cr1A 114.9(5) . . ?
Cr1B C1B Cr1B 102.8(8) 2_645 . ?
Cr1B C1B Cr1B 102.8(8) 3_765 . ?
Cl3B C1B Cr1B 115.5(6) . . ?
Cl3B C1B Cr1B 115.5(6) . 2_645 ?
C2A O1A Cr1A 128.1(9) . . ?
C5A O1A Cr1A 125.4(7) . . ?
C5A O1A C2A 106.4(10) . . ?
O1A C2A C3A 107.2(12) . . ?
C4A C3A C2A 105.8(12) . . ?
C5A C4A C3A 107.7(12) . . ?
C4A C5A O1A 110.5(10) . . ?
C2B O1B Cr1B 120.1(12) . . ?
C5B O1B Cr1B 126.6(12) . . ?
C5B O1B C2B 107.0(13) . . ?
O1B C2B C3B 100.5(15) . . ?
C4B C3B C2B 100.9(16) . . ?
C5B C4B C3B 97.5(13) . . ?
O1B C5B C4B 106.8(13) . . ?
C6A O2A Cr1A 124.1(8) . . ?
C6A O2A C9A 114.0(11) . . ?
C9A O2A Cr1A 118.7(10) . . ?
O2A C6A C7A 105.4(10) . . ?
C6A C7A C8A 92.2(10) . . ?
C9A C8A C7A 111.5(14) . . ?
O2A C9A C8A 94.1(10) . . ?
C6B O2B Cr1B 122.2(11) . . ?
C6B O2B C9B 104.1(15) . . ?
C9B O2B Cr1B 133.5(12) . . ?
O2B C6B C7B 104.2(14) . . ?
C6B C7B C8B 99.1(15) . . ?
C9B C8B C7B 93.3(18) . . ?
O2B C9B C8B 105.0(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1A O1A C2A C3A -173.4(11) . . . . ?
Cr1A O1A C5A C4A -176.6(11) . . . . ?
Cr1A O2A C6A C7A 177.9(9) . . . . ?
Cr1A O2A C9A C8A -149.7(11) . . . . ?
Cr1B O1B C2B C3B -179.7(14) . . . . ?
Cr1B O1B C5B C4B 146.2(15) . . . . ?
Cr1B O2B C6B C7B -165.6(13) . . . . ?
Cr1B O2B C9B C8B -158.5(15) . . . . ?
O1A C2A C3A C4A -13(3) . . . . ?
C2A O1A C5A C4A 5.2(18) . . . . ?
C2A C3A C4A C5A 16(2) . . . . ?
C3A C4A C5A O1A -13(2) . . . . ?
C5A O1A C2A C3A 5(2) . . . . ?
O1B C2B C3B C4B 48(2) . . . . ?
C2B O1B C5B C4B -5(3) . . . . ?
C2B C3B C4B C5B -50(2) . . . . ?
C3B C4B C5B O1B 34(3) . . . . ?
C5B O1B C2B C3B -26(3) . . . . ?
O2A C6A C7A C8A -37.1(14) . . . . ?
C6A O2A C9A C8A 11(2) . . . . ?
C6A C7A C8A C9A 48.9(17) . . . . ?
C7A C8A C9A O2A -39(2) . . . . ?
C9A O2A C6A C7A 18.6(19) . . . . ?
O2B C6B C7B C8B -43(2) . . . . ?
C6B O2B C9B C8B 26(3) . . . . ?
C6B C7B C8B C9B 55(2) . . . . ?
C7B C8B C9B O2B -51(3) . . . . ?
C9B O2B C6B C7B 10(2) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(8)
2 0.15(8)

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

data_Cr3Cl6CHthf6
_database_code_depnum_ccdc_archive 'CCDC 2070954'
loop_
_audit_author_name
_audit_author_address
'Takashi Kurogi'
;Okayama University
Japan
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C25 H49 Cl6 Cr3 O6, 0.5(C4 H8 O1)'
_chemical_formula_sum            'C27 H53 Cl6 Cr3 O6.50'
_chemical_formula_weight         850.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.454(5)
_cell_length_b                   12.317(6)
_cell_length_c                   14.321(8)
_cell_angle_alpha                106.405(6)
_cell_angle_beta                 102.357(7)
_cell_angle_gamma                92.041(6)
_cell_volume                     1883.3(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17204
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6265
_reflns_number_total             8474
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    SIR97
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8474
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          SQUEEZE
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.21557(5) 0.28958(4) 0.26548(4) 0.01774(14) Uani 1 1 d . . . . .
Cr2 Cr 0.42212(5) 0.33928(5) 0.16286(4) 0.02022(14) Uani 1 1 d . . . . .
Cr3 Cr 0.25989(4) 0.53294(4) 0.24005(4) 0.01733(14) Uani 1 1 d . . . . .
Cl1 Cl 0.17465(8) 0.36428(7) 0.42087(6) 0.0266(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25827(7) 0.19448(7) 0.10616(6) 0.02209(18) Uani 1 1 d . . . . .
Cl3 Cl 0.54632(8) 0.22027(8) 0.22821(8) 0.0342(2) Uani 1 1 d . . . . .
Cl4 Cl 0.30484(7) 0.45956(7) 0.08017(6) 0.02241(19) Uani 1 1 d . . . . .
Cl5 Cl 0.41891(7) 0.67537(7) 0.29764(7) 0.0274(2) Uani 1 1 d . . . . .
Cl6 Cl 0.08206(7) 0.39850(7) 0.18468(6) 0.01940(18) Uani 1 1 d . . . . .
C1 C 0.3496(3) 0.4082(3) 0.2803(3) 0.0192(7) Uani 1 1 d . . . . .
H1 H 0.394(3) 0.431(3) 0.336(2) 0.012(9) Uiso 1 1 d . . . . .
O1 O 0.05096(19) 0.15555(19) 0.22007(17) 0.0201(5) Uani 1 1 d . . . . .
C2 C -0.0453(3) 0.1787(4) 0.2708(3) 0.0371(10) Uani 1 1 d . . . . .
H2AA H -0.067716 0.256687 0.275989 0.045 Uiso 0.798(12) 1 calc R . P A 1
H2AB H -0.021537 0.170683 0.339036 0.045 Uiso 0.798(12) 1 calc R . P A 1
H2BC H -0.036080 0.258374 0.314162 0.045 Uiso 0.202(12) 1 calc R . P A 2
H2BD H -0.052060 0.126310 0.311095 0.045 Uiso 0.202(12) 1 calc R . P A 2
C3A C -0.1494(5) 0.0904(7) 0.2064(5) 0.0454(18) Uani 0.798(12) 1 d . U P A 1
H3AA H -0.144119 0.018598 0.224551 0.054 Uiso 0.798(12) 1 calc R . P A 1
H3AB H -0.227618 0.119065 0.213635 0.054 Uiso 0.798(12) 1 calc R . P A 1
C4A C -0.1344(11) 0.0743(9) 0.1072(10) 0.061(3) Uani 0.798(12) 1 d . U P A 1
H4AA H -0.179275 0.127837 0.076827 0.073 Uiso 0.798(12) 1 calc R . P A 1
H4AB H -0.164605 -0.004387 0.064947 0.073 Uiso 0.798(12) 1 calc R . P A 1
C3B C -0.1541(18) 0.156(3) 0.1784(19) 0.047(4) Uani 0.202(12) 1 d . U P A 2
H3BA H -0.219621 0.108956 0.188790 0.057 Uiso 0.202(12) 1 calc R . P A 2
H3BB H -0.184031 0.229166 0.175165 0.057 Uiso 0.202(12) 1 calc R . P A 2
C4B C -0.133(4) 0.109(3) 0.102(4) 0.039(4) Uani 0.202(12) 1 d . U P A 2
H4BA H -0.157122 0.154009 0.054282 0.047 Uiso 0.202(12) 1 calc R . P A 2
H4BB H -0.179675 0.033551 0.073200 0.047 Uiso 0.202(12) 1 calc R . P A 2
C5 C -0.0014(3) 0.0962(3) 0.1153(3) 0.0315(9) Uani 1 1 d . . . . .
H5AA H 0.033952 0.023655 0.094207 0.038 Uiso 0.798(12) 1 calc R . P A 1
H5AB H 0.012851 0.143614 0.072578 0.038 Uiso 0.798(12) 1 calc R . P A 1
H5BC H 0.012553 0.014854 0.099531 0.038 Uiso 0.202(12) 1 calc R . P A 2
H5BD H 0.033544 0.130622 0.071477 0.038 Uiso 0.202(12) 1 calc R . P A 2
O2 O 0.3146(2) 0.18131(19) 0.32719(18) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.3159(4) 0.0609(3) 0.2783(3) 0.0355(10) Uani 1 1 d . . . . .
H6A H 0.354101 0.049591 0.220858 0.043 Uiso 1 1 calc R . . . .
H6B H 0.233218 0.022061 0.253842 0.043 Uiso 1 1 calc R . . . .
C7 C 0.3871(4) 0.0162(4) 0.3565(3) 0.0425(11) Uani 1 1 d . . . . .
H7A H 0.334320 -0.010884 0.393494 0.051 Uiso 1 1 calc R . . . .
H7B H 0.430734 -0.047398 0.326298 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4726(4) 0.1143(4) 0.4240(4) 0.0554(14) Uani 1 1 d . . . . .
H8A H 0.547435 0.117530 0.400437 0.066 Uiso 1 1 calc R . . . .
H8B H 0.493054 0.108669 0.493136 0.066 Uiso 1 1 calc R . . . .
C9 C 0.4071(3) 0.2180(3) 0.4199(3) 0.0354(10) Uani 1 1 d . . . . .
H9A H 0.370757 0.243762 0.478247 0.042 Uiso 1 1 calc R . . . .
H9B H 0.462807 0.281132 0.419588 0.042 Uiso 1 1 calc R . . . .
O3 O 0.4800(2) 0.2719(2) 0.0155(2) 0.0364(7) Uani 1 1 d . . . . .
C10A C 0.4013(8) 0.1900(7) -0.0701(9) 0.035(2) Uani 0.726(7) 1 d D U P B 1
H10A H 0.337214 0.227692 -0.103248 0.042 Uiso 0.726(7) 1 calc R . P B 1
H10B H 0.363572 0.129878 -0.049339 0.042 Uiso 0.726(7) 1 calc R . P B 1
C11A C 0.4813(5) 0.1395(6) -0.1404(4) 0.0406(15) Uani 0.726(7) 1 d D U P B 1
H11A H 0.458671 0.056933 -0.172692 0.049 Uiso 0.726(7) 1 calc R . P B 1
H11B H 0.478097 0.178177 -0.192747 0.049 Uiso 0.726(7) 1 calc R . P B 1
C12A C 0.6027(6) 0.1626(9) -0.0696(6) 0.076(2) Uani 0.726(7) 1 d D U P B 1
H12A H 0.621550 0.095474 -0.046356 0.092 Uiso 0.726(7) 1 calc R . P B 1
H12B H 0.664912 0.177871 -0.104142 0.092 Uiso 0.726(7) 1 calc R . P B 1
C13A C 0.6024(7) 0.2533(7) 0.0089(6) 0.047(2) Uani 0.726(7) 1 d D U P B 1
H13A H 0.642476 0.321586 0.000872 0.056 Uiso 0.726(7) 1 calc R . P B 1
H13B H 0.647437 0.240296 0.071282 0.056 Uiso 0.726(7) 1 calc R . P B 1
C10B C 0.405(2) 0.2133(19) -0.079(3) 0.036(4) Uani 0.274(7) 1 d D U P B 2
H10C H 0.422743 0.243820 -0.132514 0.044 Uiso 0.274(7) 1 calc R . P B 2
H10D H 0.319075 0.216519 -0.079171 0.044 Uiso 0.274(7) 1 calc R . P B 2
C11B C 0.4410(12) 0.0949(13) -0.0917(11) 0.038(3) Uani 0.274(7) 1 d D U P B 2
H11C H 0.428839 0.051602 -0.163300 0.046 Uiso 0.274(7) 1 calc R . P B 2
H11D H 0.394687 0.053102 -0.059396 0.046 Uiso 0.274(7) 1 calc R . P B 2
C12B C 0.5733(14) 0.1151(18) -0.0394(15) 0.054(3) Uani 0.274(7) 1 d D U P B 2
H12C H 0.594568 0.058063 -0.003489 0.065 Uiso 0.274(7) 1 calc R . P B 2
H12D H 0.623288 0.108952 -0.088806 0.065 Uiso 0.274(7) 1 calc R . P B 2
C13B C 0.592(2) 0.218(2) 0.0244(18) 0.058(4) Uani 0.274(7) 1 d D U P B 2
H13C H 0.654438 0.264359 0.009831 0.070 Uiso 0.274(7) 1 calc R . P B 2
H13D H 0.620048 0.214275 0.093515 0.070 Uiso 0.274(7) 1 calc R . P B 2
O4 O 0.56820(19) 0.4553(2) 0.20266(17) 0.0236(5) Uani 1 1 d . . . . .
C14 C 0.6022(3) 0.5282(4) 0.1461(3) 0.0314(9) Uani 1 1 d . . . . .
H14A H 0.561246 0.598555 0.158125 0.038 Uiso 0.727(10) 1 calc R . P C 1
H14B H 0.582021 0.487887 0.073469 0.038 Uiso 0.727(10) 1 calc R . P C 1
H14C H 0.544279 0.585185 0.140999 0.038 Uiso 0.273(10) 1 calc R . P C 2
H14D H 0.605171 0.482436 0.077820 0.038 Uiso 0.273(10) 1 calc R . P C 2
C15A C 0.7366(10) 0.5550(8) 0.1859(7) 0.0365(19) Uani 0.727(10) 1 d . U P C 1
H15A H 0.759916 0.637539 0.201818 0.044 Uiso 0.727(10) 1 calc R . P C 1
H15B H 0.779447 0.513053 0.135925 0.044 Uiso 0.727(10) 1 calc R . P C 1
C16A C 0.7671(5) 0.5170(6) 0.2815(4) 0.0335(15) Uani 0.727(10) 1 d . U P C 1
H16A H 0.809029 0.447244 0.269938 0.040 Uiso 0.727(10) 1 calc R . P C 1
H16B H 0.818584 0.577670 0.337737 0.040 Uiso 0.727(10) 1 calc R . P C 1
C15B C 0.729(3) 0.587(2) 0.207(2) 0.036(3) Uani 0.273(10) 1 d . U P C 2
H15C H 0.791856 0.542574 0.181861 0.043 Uiso 0.273(10) 1 calc R . P C 2
H15D H 0.739877 0.664428 0.199556 0.043 Uiso 0.273(10) 1 calc R . P C 2
C16B C 0.7351(14) 0.5935(17) 0.3031(11) 0.036(3) Uani 0.273(10) 1 d . U P C 2
H16C H 0.711865 0.667622 0.339079 0.044 Uiso 0.273(10) 1 calc R . P C 2
H16D H 0.818001 0.585610 0.336680 0.044 Uiso 0.273(10) 1 calc R . P C 2
C17 C 0.6471(3) 0.4948(3) 0.3027(3) 0.0248(8) Uani 1 1 d . . . . .
H17A H 0.648568 0.435787 0.337501 0.030 Uiso 0.727(10) 1 calc R . P C 1
H17B H 0.622003 0.565098 0.343685 0.030 Uiso 0.727(10) 1 calc R . P C 1
H17C H 0.691948 0.432331 0.318043 0.030 Uiso 0.273(10) 1 calc R . P C 2
H17D H 0.599682 0.521811 0.353446 0.030 Uiso 0.273(10) 1 calc R . P C 2
O5 O 0.20444(19) 0.6034(2) 0.36860(17) 0.0210(5) Uani 1 1 d . . . . .
C18 C 0.2825(3) 0.6397(3) 0.4690(3) 0.0271(8) Uani 1 1 d . . . . .
H18A H 0.337830 0.707332 0.478053 0.033 Uiso 1 1 calc R . . . .
H18B H 0.330441 0.577875 0.481880 0.033 Uiso 1 1 calc R . . . .
C19 C 0.1957(4) 0.6684(4) 0.5397(3) 0.0413(10) Uani 1 1 d . . . . .
H19A H 0.177979 0.603042 0.563624 0.050 Uiso 1 1 calc R . . . .
H19B H 0.229798 0.735259 0.598223 0.050 Uiso 1 1 calc R . . . .
C20 C 0.0864(3) 0.6935(4) 0.4760(3) 0.0370(10) Uani 1 1 d . . . . .
H20A H 0.094525 0.772767 0.473179 0.044 Uiso 1 1 calc R . . . .
H20B H 0.014379 0.681624 0.501089 0.044 Uiso 1 1 calc R . . . .
C21 C 0.0791(3) 0.6092(3) 0.3742(3) 0.0246(8) Uani 1 1 d . . . . .
H21A H 0.041016 0.533841 0.369664 0.030 Uiso 1 1 calc R . . . .
H21B H 0.032862 0.636473 0.320036 0.030 Uiso 1 1 calc R . . . .
O6 O 0.1452(2) 0.65654(19) 0.18472(18) 0.0235(5) Uani 1 1 d . . . . .
C22 C 0.1589(3) 0.7774(3) 0.2361(3) 0.0379(10) Uani 1 1 d . . . . .
H22A H 0.222629 0.817210 0.217242 0.045 Uiso 0.719(11) 1 calc R . P D 1
H22B H 0.179374 0.791793 0.309585 0.045 Uiso 0.719(11) 1 calc R . P D 1
H22C H 0.243841 0.809787 0.253605 0.045 Uiso 0.281(11) 1 calc R . P D 2
H22D H 0.127628 0.794001 0.297422 0.045 Uiso 0.281(11) 1 calc R . P D 2
C23A C 0.0372(5) 0.8163(5) 0.2016(5) 0.0351(16) Uani 0.719(11) 1 d D U P D 1
H23A H -0.017773 0.806176 0.243969 0.042 Uiso 0.719(11) 1 calc R . P D 1
H23B H 0.045156 0.897301 0.203720 0.042 Uiso 0.719(11) 1 calc R . P D 1
C24A C -0.0073(8) 0.7418(10) 0.0973(9) 0.048(2) Uani 0.719(11) 1 d D U P D 1
H24A H 0.015501 0.778036 0.049376 0.058 Uiso 0.719(11) 1 calc R . P D 1
H24B H -0.095804 0.725821 0.080817 0.058 Uiso 0.719(11) 1 calc R . P D 1
C23B C 0.0758(15) 0.8249(13) 0.1495(14) 0.039(3) Uani 0.281(11) 1 d D U P D 2
H23C H 0.016164 0.872419 0.177333 0.047 Uiso 0.281(11) 1 calc R . P D 2
H23D H 0.126806 0.871273 0.124384 0.047 Uiso 0.281(11) 1 calc R . P D 2
C24B C 0.0309(19) 0.750(2) 0.090(2) 0.033(3) Uani 0.281(11) 1 d D U P D 2
H24C H 0.050150 0.757126 0.027399 0.039 Uiso 0.281(11) 1 calc R . P D 2
H24D H -0.056559 0.755201 0.082006 0.039 Uiso 0.281(11) 1 calc R . P D 2
C25 C 0.0532(4) 0.6324(3) 0.0939(3) 0.0346(9) Uani 1 1 d D . . . .
H25A H -0.006136 0.569682 0.089755 0.042 Uiso 0.719(11) 1 calc R . P D 1
H25B H 0.088675 0.609748 0.034888 0.042 Uiso 0.719(11) 1 calc R . P D 1
H25C H -0.019814 0.590297 0.098232 0.042 Uiso 0.281(11) 1 calc R . P D 2
H25D H 0.081854 0.588556 0.035244 0.042 Uiso 0.281(11) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl1 2.3107(15) . ?
Cr1 Cl2 2.4136(15) . ?
Cr1 Cl6 2.3964(11) . ?
Cr1 C1 2.015(3) . ?
Cr1 O1 2.313(2) . ?
Cr1 O2 2.047(2) . ?
Cr2 Cl2 2.3777(12) . ?
Cr2 Cl3 2.3242(12) . ?
Cr2 Cl4 2.4193(12) . ?
Cr2 C1 2.020(3) . ?
Cr2 O3 2.287(3) . ?
Cr2 O4 2.032(2) . ?
Cr3 Cl4 2.3860(15) . ?
Cr3 Cl5 2.3211(12) . ?
Cr3 Cl6 2.4180(12) . ?
Cr3 C1 2.027(4) . ?
Cr3 O5 2.045(2) . ?
Cr3 O6 2.247(2) . ?
O1 C2 1.440(4) . ?
O1 C5 1.452(4) . ?
C2 C3A 1.525(6) . ?
C2 C3B 1.56(2) . ?
C3A C4A 1.427(14) . ?
C4A C5 1.511(13) . ?
C3B C4B 1.17(5) . ?
C4B C5 1.50(5) . ?
O2 C6 1.452(4) . ?
O2 C9 1.455(4) . ?
C6 C7 1.487(5) . ?
C7 C8 1.484(6) . ?
C8 C9 1.513(5) . ?
O3 C10A 1.448(10) . ?
O3 C13A 1.447(8) . ?
O3 C10B 1.42(3) . ?
O3 C13B 1.46(3) . ?
C10A C11A 1.523(11) . ?
C11A C12A 1.500(8) . ?
C12A C13A 1.344(8) . ?
C10B C11B 1.502(17) . ?
C11B C12B 1.517(14) . ?
C12B C13B 1.319(16) . ?
O4 C14 1.461(4) . ?
O4 C17 1.458(4) . ?
C14 C15A 1.511(12) . ?
C14 C15B 1.55(3) . ?
C15A C16A 1.543(12) . ?
C16A C17 1.502(6) . ?
C15B C16B 1.35(3) . ?
C16B C17 1.549(15) . ?
O5 C18 1.458(4) . ?
O5 C21 1.458(4) . ?
C18 C19 1.546(5) . ?
C19 C20 1.481(5) . ?
C20 C21 1.515(5) . ?
O6 C22 1.448(4) . ?
O6 C25 1.436(4) . ?
C22 C23A 1.518(6) . ?
C22 C23B 1.652(15) . ?
C23A C24A 1.482(13) . ?
C24A C25 1.531(11) . ?
C23B C24B 1.08(3) . ?
C24B C25 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cr1 Cl2 174.63(4) . . ?
Cl1 Cr1 Cl6 94.99(5) . . ?
Cl1 Cr1 O1 90.09(6) . . ?
Cl6 Cr1 Cl2 89.11(5) . . ?
C1 Cr1 Cl1 97.55(10) . . ?
C1 Cr1 Cl2 86.08(10) . . ?
C1 Cr1 Cl6 87.39(11) . . ?
C1 Cr1 O1 169.90(12) . . ?
C1 Cr1 O2 98.81(12) . . ?
O1 Cr1 Cl2 86.77(6) . . ?
O1 Cr1 Cl6 85.36(7) . . ?
O2 Cr1 Cl1 86.30(8) . . ?
O2 Cr1 Cl2 89.24(8) . . ?
O2 Cr1 Cl6 173.46(7) . . ?
O2 Cr1 O1 88.22(9) . . ?
Cl2 Cr2 Cl4 91.11(5) . . ?
Cl3 Cr2 Cl2 90.67(5) . . ?
Cl3 Cr2 Cl4 173.62(4) . . ?
C1 Cr2 Cl2 86.93(10) . . ?
C1 Cr2 Cl3 99.96(11) . . ?
C1 Cr2 Cl4 86.25(11) . . ?
C1 Cr2 O3 170.95(12) . . ?
C1 Cr2 O4 97.60(12) . . ?
O3 Cr2 Cl2 90.52(8) . . ?
O3 Cr2 Cl3 88.74(8) . . ?
O3 Cr2 Cl4 85.12(8) . . ?
O4 Cr2 Cl2 175.40(8) . . ?
O4 Cr2 Cl3 87.78(8) . . ?
O4 Cr2 Cl4 89.97(7) . . ?
O4 Cr2 O3 85.12(10) . . ?
Cl4 Cr3 Cl6 89.56(4) . . ?
Cl5 Cr3 Cl4 93.76(4) . . ?
Cl5 Cr3 Cl6 174.57(4) . . ?
C1 Cr3 Cl4 87.01(10) . . ?
C1 Cr3 Cl5 97.91(11) . . ?
C1 Cr3 Cl6 86.55(10) . . ?
C1 Cr3 O5 99.16(12) . . ?
C1 Cr3 O6 173.89(12) . . ?
O5 Cr3 Cl4 173.21(7) . . ?
O5 Cr3 Cl5 88.21(7) . . ?
O5 Cr3 Cl6 88.00(7) . . ?
O5 Cr3 O6 82.69(9) . . ?
O6 Cr3 Cl4 90.88(7) . . ?
O6 Cr3 Cl5 87.95(7) . . ?
O6 Cr3 Cl6 87.70(7) . . ?
Cr2 Cl2 Cr1 82.72(4) . . ?
Cr3 Cl4 Cr2 82.65(4) . . ?
Cr1 Cl6 Cr3 81.93(4) . . ?
Cr1 C1 Cr2 103.36(16) . . ?
Cr1 C1 Cr3 102.69(15) . . ?
Cr2 C1 Cr3 103.27(16) . . ?
C2 O1 Cr1 119.1(2) . . ?
C2 O1 C5 108.1(3) . . ?
C5 O1 Cr1 120.53(19) . . ?
O1 C2 C3A 105.0(3) . . ?
O1 C2 C3B 99.7(9) . . ?
C4A C3A C2 103.4(5) . . ?
C3A C4A C5 106.9(8) . . ?
C4B C3B C2 115(3) . . ?
C3B C4B C5 110(4) . . ?
O1 C5 C4A 105.8(6) . . ?
O1 C5 C4B 105(2) . . ?
C6 O2 Cr1 125.1(2) . . ?
C6 O2 C9 110.2(2) . . ?
C9 O2 Cr1 124.1(2) . . ?
O2 C6 C7 105.2(3) . . ?
C8 C7 C6 104.8(3) . . ?
C7 C8 C9 104.9(3) . . ?
O2 C9 C8 105.2(3) . . ?
C10A O3 Cr2 121.0(5) . . ?
C13A O3 Cr2 124.1(4) . . ?
C13A O3 C10A 107.5(5) . . ?
C10B O3 Cr2 127.0(14) . . ?
C10B O3 C13B 107.2(12) . . ?
C13B O3 Cr2 114.4(10) . . ?
O3 C10A C11A 105.6(6) . . ?
C12A C11A C10A 101.5(5) . . ?
C13A C12A C11A 108.9(6) . . ?
C12A C13A O3 109.8(6) . . ?
O3 C10B C11B 100.8(16) . . ?
C10B C11B C12B 103.0(14) . . ?
C13B C12B C11B 107.1(14) . . ?
C12B C13B O3 109.3(15) . . ?
C14 O4 Cr2 128.0(2) . . ?
C17 O4 Cr2 124.29(19) . . ?
C17 O4 C14 106.9(3) . . ?
O4 C14 C15A 103.9(5) . . ?
O4 C14 C15B 105.0(12) . . ?
C14 C15A C16A 105.9(7) . . ?
C17 C16A C15A 104.2(5) . . ?
C16B C15B C14 107(2) . . ?
C15B C16B C17 106.8(16) . . ?
O4 C17 C16A 102.6(3) . . ?
O4 C17 C16B 106.8(6) . . ?
C18 O5 Cr3 124.97(19) . . ?
C18 O5 C21 110.0(2) . . ?
C21 O5 Cr3 124.47(19) . . ?
O5 C18 C19 104.7(3) . . ?
C20 C19 C18 103.5(3) . . ?
C19 C20 C21 103.4(3) . . ?
O5 C21 C20 103.5(3) . . ?
C22 O6 Cr3 123.3(2) . . ?
C25 O6 Cr3 127.2(2) . . ?
C25 O6 C22 109.4(3) . . ?
O6 C22 C23A 104.4(3) . . ?
O6 C22 C23B 100.8(6) . . ?
C24A C23A C22 104.0(5) . . ?
C23A C24A C25 105.1(6) . . ?
C24B C23B C22 106.2(16) . . ?
C23B C24B C25 122(2) . . ?
O6 C25 C24A 106.5(5) . . ?
O6 C25 C24B 101.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C2 C3A 166.0(4) . . . . ?
Cr1 O1 C2 C3B 128.0(13) . . . . ?
Cr1 O1 C5 C4A -147.4(5) . . . . ?
Cr1 O1 C5 C4B -129.1(16) . . . . ?
Cr1 O2 C6 C7 -172.7(3) . . . . ?
Cr1 O2 C9 C8 -168.3(3) . . . . ?
Cr2 O3 C10A C11A -163.4(4) . . . . ?
Cr2 O3 C13A C12A 145.7(6) . . . . ?
Cr2 O3 C10B C11B -107.5(15) . . . . ?
Cr2 O3 C13B C12B 125.8(18) . . . . ?
Cr2 O4 C14 C15A -155.8(4) . . . . ?
Cr2 O4 C14 C15B -173.1(11) . . . . ?
Cr2 O4 C17 C16A 147.6(3) . . . . ?
Cr2 O4 C17 C16B -172.5(8) . . . . ?
Cr3 O5 C18 C19 -171.3(2) . . . . ?
Cr3 O5 C21 C20 -165.9(2) . . . . ?
Cr3 O6 C22 C23A -156.4(3) . . . . ?
Cr3 O6 C22 C23B 167.5(8) . . . . ?
Cr3 O6 C25 C24A 173.6(5) . . . . ?
Cr3 O6 C25 C24B -168.3(10) . . . . ?
O1 C2 C3A C4A -33.0(7) . . . . ?
O1 C2 C3B C4B 13(3) . . . . ?
C2 O1 C5 C4A -5.4(6) . . . . ?
C2 O1 C5 C4B 12.8(16) . . . . ?
C2 C3A C4A C5 29.6(8) . . . . ?
C2 C3B C4B C5 -5(4) . . . . ?
C3A C4A C5 O1 -16.0(8) . . . . ?
C3B C4B C5 O1 -4(3) . . . . ?
C5 O1 C2 C3A 23.4(5) . . . . ?
C5 O1 C2 C3B -14.6(14) . . . . ?
O2 C6 C7 C8 -29.0(5) . . . . ?
C6 O2 C9 C8 3.2(4) . . . . ?
C6 C7 C8 C9 30.9(5) . . . . ?
C7 C8 C9 O2 -21.2(5) . . . . ?
C9 O2 C6 C7 16.0(4) . . . . ?
O3 C10A C11A C12A 22.5(8) . . . . ?
O3 C10B C11B C12B -34(2) . . . . ?
C10A O3 C13A C12A -4.1(9) . . . . ?
C10A C11A C12A C13A -26.0(10) . . . . ?
C11A C12A C13A O3 19.5(10) . . . . ?
C13A O3 C10A C11A -12.5(8) . . . . ?
C10B O3 C13B C12B -21(3) . . . . ?
C10B C11B C12B C13B 23(3) . . . . ?
C11B C12B C13B O3 -2(3) . . . . ?
C13B O3 C10B C11B 33(3) . . . . ?
O4 C14 C15A C16A -12.8(6) . . . . ?
O4 C14 C15B C16B -28(2) . . . . ?
C14 O4 C17 C16A -42.0(4) . . . . ?
C14 O4 C17 C16B -2.1(9) . . . . ?
C14 C15A C16A C17 -11.8(7) . . . . ?
C14 C15B C16B C17 26(2) . . . . ?
C15A C16A C17 O4 31.9(5) . . . . ?
C15B C16B C17 O4 -16.0(19) . . . . ?
C17 O4 C14 C15A 34.2(5) . . . . ?
C17 O4 C14 C15B 16.9(11) . . . . ?
O5 C18 C19 C20 -23.5(4) . . . . ?
C18 O5 C21 C20 22.3(4) . . . . ?
C18 C19 C20 C21 36.9(4) . . . . ?
C19 C20 C21 O5 -36.9(4) . . . . ?
C21 O5 C18 C19 0.4(4) . . . . ?
O6 C22 C23A C24A -33.0(6) . . . . ?
O6 C22 C23B C24B 8(2) . . . . ?
C22 O6 C25 C24A -9.2(6) . . . . ?
C22 O6 C25 C24B 9.0(10) . . . . ?
C22 C23A C24A C25 27.2(8) . . . . ?
C22 C23B C24B C25 -2(3) . . . . ?
C23A C24A C25 O6 -12.0(8) . . . . ?
C23B C24B C25 O6 -4(3) . . . . ?
C25 O6 C22 C23A 26.2(5) . . . . ?
C25 O6 C22 C23B -9.9(8) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cr6CCl_OH
_database_code_depnum_ccdc_archive 'CCDC 2070955'
loop_
_audit_author_name
_audit_author_address
'Takashi Kurogi'
;Okayama University
Japan
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C34 H65 Cl13 Cr6 O9, 2(C4 H8 O1)'
_chemical_formula_sum            'C42 H81 Cl13 Cr6 O11'
_chemical_formula_weight         1534.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.106(5)
_cell_length_b                   16.474(6)
_cell_length_c                   16.918(6)
_cell_angle_alpha                110.075(4)
_cell_angle_beta                 97.234(2)
_cell_angle_gamma                110.542(4)
_cell_volume                     3319(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48530
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12410
_reflns_number_total             15150
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         15150
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+1.8529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1941
_refine_special_details          SQUEEZE
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.26343(6) 0.82153(5) 0.53432(5) 0.02821(18) Uani 1 1 d . . . . .
Cr2 Cr 0.03626(6) 0.73664(5) 0.39709(5) 0.02544(17) Uani 1 1 d . . . . .
Cr3 Cr 0.24031(6) 0.78460(5) 0.33747(5) 0.02906(18) Uani 1 1 d . . . . .
Cr4 Cr 0.03496(6) 0.73069(5) 0.19858(5) 0.02481(17) Uani 1 1 d . . . . .
Cr5 Cr 0.10361(6) 0.77215(5) 0.03917(5) 0.02557(17) Uani 1 1 d . . . . .
Cr6 Cr 0.05373(6) 0.92348(5) 0.18798(5) 0.02554(17) Uani 1 1 d . . . . .
Cl1 Cl 0.19935(10) 0.72632(9) 0.60539(8) 0.0361(3) Uani 1 1 d . . . . .
Cl2 Cl 0.12237(9) 0.86962(8) 0.53501(7) 0.0299(2) Uani 1 1 d . . . . .
Cl3 Cl 0.32802(10) 0.92767(8) 0.46440(7) 0.0341(3) Uani 1 1 d . . . . .
Cl4 Cl 0.39009(10) 0.76005(10) 0.32890(8) 0.0399(3) Uani 1 1 d . . . . .
Cl5 Cl -0.06783(9) 0.61170(7) 0.25824(7) 0.0274(2) Uani 1 1 d . . . . .
Cl6 Cl 0.15057(9) 0.65707(8) 0.19914(7) 0.0316(3) Uani 1 1 d . . . . .
Cl7 Cl -0.03954(9) 0.64189(7) 0.04580(7) 0.0276(2) Uani 1 1 d . . . . .
Cl8 Cl 0.23919(10) 0.89229(8) 0.02928(8) 0.0346(3) Uani 1 1 d . . . . .
Cl9 Cl -0.01460(9) 0.84523(8) 0.03158(7) 0.0287(2) Uani 1 1 d . . . . .
Cl10 Cl 0.12234(10) 1.00475(8) 0.33990(7) 0.0311(3) Uani 1 1 d . . . . .
Cl11 Cl -0.08466(9) 0.80171(8) 0.20354(7) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0.1750(4) 0.7205(3) 0.4120(3) 0.0283(10) Uani 1 1 d . . . . .
Cl12 Cl 0.16362(9) 0.60308(8) 0.38186(8) 0.0339(3) Uani 1 1 d . . . . .
C2 C 0.1295(4) 0.8366(3) 0.1711(3) 0.0264(9) Uani 1 1 d . . . . .
Cl13 Cl 0.26371(9) 0.89137(8) 0.23871(7) 0.0296(2) Uani 1 1 d . . . . .
O1 O 0.1046(2) 0.8068(2) 0.32804(19) 0.0253(7) Uani 1 1 d D . . . .
H1 H 0.105(4) 0.860(2) 0.341(4) 0.043(17) Uiso 1 1 d D . . . .
O2 O 0.3985(3) 0.8008(2) 0.5432(2) 0.0332(8) Uani 1 1 d . . . . .
C3 C 0.5023(4) 0.8752(4) 0.5587(4) 0.0428(13) Uani 1 1 d . . . . .
H3A H 0.529199 0.923053 0.620346 0.051 Uiso 1 1 calc R . . . .
H3B H 0.498825 0.907970 0.519770 0.051 Uiso 1 1 calc R . . . .
C4 C 0.5721(4) 0.8239(4) 0.5384(4) 0.0458(14) Uani 1 1 d . . . . .
H4A H 0.645347 0.864498 0.576248 0.055 Uiso 1 1 calc R . . . .
H4B H 0.572380 0.804326 0.476189 0.055 Uiso 1 1 calc R . . . .
C5 C 0.5217(5) 0.7378(5) 0.5578(5) 0.0583(17) Uani 1 1 d . . . . .
H5A H 0.541191 0.754751 0.621530 0.070 Uiso 1 1 calc R . . . .
H5B H 0.541553 0.686008 0.526882 0.070 Uiso 1 1 calc R . . . .
C6 C 0.4049(4) 0.7100(4) 0.5224(4) 0.0460(14) Uani 1 1 d . . . . .
H6A H 0.380025 0.670755 0.458337 0.055 Uiso 1 1 calc R . . . .
H6B H 0.362306 0.673895 0.551424 0.055 Uiso 1 1 calc R . . . .
O3 O 0.3545(3) 0.9433(2) 0.6607(2) 0.0365(8) Uani 1 1 d . . . . .
C7 C 0.3962(5) 1.0427(3) 0.6762(4) 0.0479(15) Uani 1 1 d . . . . .
H7A H 0.340413 1.057813 0.651685 0.057 Uiso 1 1 calc R . . . .
H7B H 0.454358 1.058500 0.649041 0.057 Uiso 1 1 calc R . . . .
C8 C 0.4359(5) 1.0974(4) 0.7745(4) 0.0537(16) Uani 1 1 d . . . . .
H8A H 0.378784 1.105878 0.799973 0.064 Uiso 1 1 calc R . . . .
H8B H 0.494464 1.160684 0.791776 0.064 Uiso 1 1 calc R . . . .
C9 C 0.4734(5) 1.0332(4) 0.8020(4) 0.0529(16) Uani 1 1 d . . . . .
H9A H 0.546494 1.046043 0.798867 0.064 Uiso 1 1 calc R . . . .
H9B H 0.470831 1.042759 0.862601 0.064 Uiso 1 1 calc R . . . .
C10 C 0.3982(4) 0.9339(4) 0.7378(3) 0.0382(12) Uani 1 1 d . . . . .
H10A H 0.435741 0.892383 0.722991 0.046 Uiso 1 1 calc R . . . .
H10B H 0.341677 0.906110 0.762565 0.046 Uiso 1 1 calc R . . . .
O4 O -0.0453(3) 0.6590(2) 0.4575(2) 0.0310(7) Uani 1 1 d . . . . .
C11 C -0.0713(5) 0.5596(3) 0.4377(4) 0.0394(12) Uani 1 1 d . . . . .
H11A H -0.006759 0.548935 0.447064 0.047 Uiso 0.64(2) 1 calc R . P A 1
H11B H -0.115086 0.518049 0.376397 0.047 Uiso 0.64(2) 1 calc R . P A 1
H11C H -0.019776 0.553519 0.478176 0.047 Uiso 0.36(2) 1 calc R . P A 2
H11D H -0.071788 0.525099 0.376731 0.047 Uiso 0.36(2) 1 calc R . P A 2
C12A C -0.1321(11) 0.5410(7) 0.5015(9) 0.047(3) Uani 0.64(2) 1 d . . P A 1
H12A H -0.191401 0.476750 0.473083 0.056 Uiso 0.64(2) 1 calc R . P A 1
H12B H -0.085584 0.544745 0.552809 0.056 Uiso 0.64(2) 1 calc R . P A 1
C12B C -0.186(2) 0.5187(12) 0.4504(17) 0.046(6) Uani 0.36(2) 1 d . . P A 2
H12C H -0.198106 0.465395 0.468300 0.055 Uiso 0.36(2) 1 calc R . P A 2
H12D H -0.242386 0.498781 0.397577 0.055 Uiso 0.36(2) 1 calc R . P A 2
C13 C -0.1721(5) 0.6147(4) 0.5291(4) 0.0503(15) Uani 1 1 d . . . . .
H13A H -0.186907 0.624792 0.586477 0.060 Uiso 0.64(2) 1 calc R . P A 1
H13B H -0.235953 0.599693 0.484821 0.060 Uiso 0.64(2) 1 calc R . P A 1
H13C H -0.236427 0.625461 0.518776 0.060 Uiso 0.36(2) 1 calc R . P A 2
H13D H -0.162309 0.608079 0.585138 0.060 Uiso 0.36(2) 1 calc R . P A 2
C14 C -0.0792(4) 0.6976(4) 0.5346(3) 0.0353(11) Uani 1 1 d . . . . .
H14A H -0.099131 0.749145 0.533125 0.042 Uiso 1 1 calc R . . . .
H14B H -0.022477 0.723202 0.589187 0.042 Uiso 1 1 calc R . . . .
O5 O -0.0936(2) 0.7824(2) 0.3950(2) 0.0285(7) Uani 1 1 d . . . . .
C15 C -0.2046(4) 0.7187(3) 0.3538(3) 0.0345(11) Uani 1 1 d . . . . .
H15A H -0.223618 0.661720 0.366769 0.041 Uiso 1 1 calc R . . . .
H15B H -0.221775 0.697714 0.289429 0.041 Uiso 1 1 calc R . . . .
C16 C -0.2618(4) 0.7771(4) 0.3931(4) 0.0414(12) Uani 1 1 d . . . . .
H16A H -0.269884 0.775748 0.450010 0.050 Uiso 1 1 calc R . . . .
H16B H -0.332339 0.753900 0.353121 0.050 Uiso 1 1 calc R . . . .
C17 C -0.1909(4) 0.8758(4) 0.4051(3) 0.0396(12) Uani 1 1 d . . . . .
H17A H -0.202992 0.925207 0.450246 0.048 Uiso 1 1 calc R . . . .
H17B H -0.201043 0.883188 0.349376 0.048 Uiso 1 1 calc R . . . .
C18 C -0.0825(4) 0.8804(3) 0.4345(3) 0.0332(11) Uani 1 1 d . . . . .
H18A H -0.030867 0.921436 0.414241 0.040 Uiso 1 1 calc R . . . .
H18B H -0.058196 0.906634 0.499216 0.040 Uiso 1 1 calc R . . . .
O6 O 0.1902(2) 0.6949(2) 0.0268(2) 0.0299(7) Uani 1 1 d . . . . .
C19 C 0.1460(4) 0.5909(3) -0.0201(3) 0.0316(11) Uani 1 1 d . . . . .
H19A H 0.091882 0.568324 -0.075526 0.038 Uiso 1 1 calc R . . . .
H19B H 0.113537 0.559576 0.016335 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2393(4) 0.5700(4) -0.0383(4) 0.0388(12) Uani 1 1 d . . . . .
H20A H 0.255959 0.579330 -0.090558 0.047 Uiso 1 1 calc R . . . .
H20B H 0.227127 0.504327 -0.046318 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3261(4) 0.6447(4) 0.0460(4) 0.0415(13) Uani 1 1 d . . . . .
H21A H 0.321686 0.623527 0.094040 0.050 Uiso 1 1 calc R . . . .
H21B H 0.396839 0.657622 0.036635 0.050 Uiso 1 1 calc R . . . .
C22 C 0.3041(4) 0.7315(3) 0.0661(4) 0.0375(12) Uani 1 1 d . . . . .
H22A H 0.323166 0.768902 0.130244 0.045 Uiso 1 1 calc R . . . .
H22B H 0.344826 0.772847 0.040169 0.045 Uiso 1 1 calc R . . . .
O7 O 0.0442(3) 0.6954(2) -0.1028(2) 0.0330(8) Uani 1 1 d . . . . .
C23 C -0.0650(4) 0.6396(4) -0.1533(3) 0.0360(11) Uani 1 1 d . . . . .
H23A H -0.110223 0.669030 -0.127133 0.043 Uiso 1 1 calc R . . . .
H23B H -0.090332 0.573729 -0.157305 0.043 Uiso 1 1 calc R . . . .
C24 C -0.0646(5) 0.6402(4) -0.2415(3) 0.0462(14) Uani 1 1 d . . . . .
H24A H -0.063824 0.700151 -0.242504 0.055 Uiso 1 1 calc R . . . .
H24B H -0.126199 0.585313 -0.288021 0.055 Uiso 1 1 calc R . . . .
C25 C 0.0378(5) 0.6324(4) -0.2516(4) 0.0485(15) Uani 1 1 d . . . . .
H25A H 0.029147 0.565711 -0.269504 0.058 Uiso 1 1 calc R . . . .
H25B H 0.062883 0.655399 -0.295283 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1120(4) 0.6951(4) -0.1619(3) 0.0404(12) Uani 1 1 d . . . . .
H26A H 0.162500 0.669241 -0.148387 0.048 Uiso 1 1 calc R . . . .
H26B H 0.151953 0.760389 -0.156729 0.048 Uiso 1 1 calc R . . . .
O8 O -0.0520(3) 0.9939(2) 0.1873(2) 0.0326(8) Uani 1 1 d . . . . .
C27 C -0.0323(5) 1.0857(4) 0.2528(4) 0.0427(13) Uani 1 1 d . . . . .
H27A H 0.022950 1.137337 0.245353 0.051 Uiso 0.62(3) 1 calc R . P B 1
H27B H -0.009368 1.089987 0.312417 0.051 Uiso 0.62(3) 1 calc R . P B 1
H27C H 0.042458 1.131115 0.269075 0.051 Uiso 0.38(3) 1 calc R . P B 2
H27D H -0.050316 1.080579 0.306126 0.051 Uiso 0.38(3) 1 calc R . P B 2
C28A C -0.1374(12) 1.0933(10) 0.2384(8) 0.047(4) Uani 0.62(3) 1 d . . P B 1
H28A H -0.174378 1.078879 0.281247 0.057 Uiso 0.62(3) 1 calc R . P B 1
H28B H -0.126273 1.158251 0.244665 0.057 Uiso 0.62(3) 1 calc R . P B 1
C28B C -0.1042(17) 1.1168(13) 0.2084(16) 0.047(6) Uani 0.38(3) 1 d . . P B 2
H28C H -0.125568 1.159816 0.251842 0.056 Uiso 0.38(3) 1 calc R . P B 2
H28D H -0.069636 1.149596 0.173684 0.056 Uiso 0.38(3) 1 calc R . P B 2
C29 C -0.1976(6) 1.0236(5) 0.1499(5) 0.071(2) Uani 1 1 d . . . . .
H29A H -0.185349 1.052671 0.107655 0.086 Uiso 0.62(3) 1 calc R . P B 1
H29B H -0.273943 0.997232 0.145052 0.086 Uiso 0.62(3) 1 calc R . P B 1
H29C H -0.254215 1.011552 0.179284 0.086 Uiso 0.38(3) 1 calc R . P B 2
H29D H -0.225955 1.025264 0.094234 0.086 Uiso 0.38(3) 1 calc R . P B 2
C30 C -0.1601(4) 0.9491(4) 0.1331(4) 0.0418(13) Uani 1 1 d . . . . .
H30A H -0.204156 0.898231 0.148372 0.050 Uiso 1 1 calc R . . . .
H30B H -0.163235 0.920540 0.070388 0.050 Uiso 1 1 calc R . . . .
O9 O 0.1572(3) 1.0373(2) 0.1749(2) 0.0291(7) Uani 1 1 d . . . . .
C31 C 0.2682(4) 1.0957(3) 0.2233(3) 0.0367(12) Uani 1 1 d . . . . .
H31A H 0.314297 1.074078 0.190300 0.044 Uiso 1 1 calc R . . . .
H31B H 0.283223 1.094368 0.281470 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2829(6) 1.1942(4) 0.2322(4) 0.0609(18) Uani 1 1 d . . . . .
H32A H 0.357372 1.234570 0.239810 0.073 Uiso 1 1 calc R . . . .
H32B H 0.260155 1.226038 0.282377 0.073 Uiso 1 1 calc R . . . .
C33 C 0.2120(5) 1.1739(4) 0.1454(4) 0.0545(17) Uani 1 1 d . . . . .
H33A H 0.174320 1.215573 0.155058 0.065 Uiso 1 1 calc R . . . .
H33B H 0.254275 1.185498 0.104709 0.065 Uiso 1 1 calc R . . . .
C34 C 0.1351(4) 1.0711(3) 0.1085(3) 0.0348(11) Uani 1 1 d . . . . .
H34A H 0.061657 1.064777 0.097416 0.042 Uiso 1 1 calc R . . . .
H34B H 0.145089 1.034088 0.052777 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl1 2.3013(14) . ?
Cr1 Cl2 2.3860(16) . ?
Cr1 Cl3 2.4209(14) . ?
Cr1 C1 2.034(5) . ?
Cr1 O2 2.046(3) . ?
Cr1 O3 2.191(3) . ?
Cr2 Cl2 2.3725(14) . ?
Cr2 Cl5 2.3668(14) . ?
Cr2 C1 2.061(5) . ?
Cr2 O1 2.015(3) . ?
Cr2 O4 2.041(3) . ?
Cr2 O5 2.213(3) . ?
Cr3 Cl3 2.3467(15) . ?
Cr3 Cl4 2.2988(17) . ?
Cr3 Cl6 2.3463(14) . ?
Cr3 C1 2.020(5) . ?
Cr3 O1 2.068(3) . ?
Cr4 Cl5 2.5876(14) . ?
Cr4 Cl6 2.3499(16) . ?
Cr4 Cl7 2.3593(14) . ?
Cr4 Cl11 2.3616(15) . ?
Cr4 C2 2.028(4) . ?
Cr4 O1 2.011(3) . ?
Cr5 Cl7 2.4240(14) . ?
Cr5 Cl8 2.2922(14) . ?
Cr5 Cl9 2.3890(15) . ?
Cr5 C2 2.035(4) . ?
Cr5 O6 2.033(3) . ?
Cr5 O7 2.176(3) . ?
Cr6 Cl9 2.3949(15) . ?
Cr6 Cl10 2.3317(15) . ?
Cr6 Cl11 2.3765(14) . ?
Cr6 C2 2.036(5) . ?
Cr6 O8 2.188(3) . ?
Cr6 O9 2.034(3) . ?
C1 Cl12 1.764(5) . ?
C2 Cl13 1.804(5) . ?
O2 C3 1.462(6) . ?
O2 C6 1.454(6) . ?
C3 C4 1.507(8) . ?
C4 C5 1.515(9) . ?
C5 C6 1.521(8) . ?
O3 C7 1.444(6) . ?
O3 C10 1.453(6) . ?
C7 C8 1.507(7) . ?
C8 C9 1.510(9) . ?
C9 C10 1.501(8) . ?
O4 C11 1.450(5) . ?
O4 C14 1.461(5) . ?
C11 C12A 1.506(10) . ?
C11 C12B 1.59(2) . ?
C12A C13 1.472(12) . ?
C12B C13 1.61(2) . ?
C13 C14 1.488(7) . ?
O5 C15 1.452(5) . ?
O5 C18 1.461(5) . ?
C15 C16 1.504(7) . ?
C16 C17 1.505(7) . ?
C17 C18 1.514(7) . ?
O6 C19 1.465(5) . ?
O6 C22 1.470(6) . ?
C19 C20 1.515(7) . ?
C20 C21 1.531(7) . ?
C21 C22 1.504(7) . ?
O7 C23 1.444(6) . ?
O7 C26 1.467(6) . ?
C23 C24 1.496(7) . ?
C24 C25 1.520(8) . ?
C25 C26 1.493(7) . ?
O8 C27 1.439(6) . ?
O8 C30 1.450(6) . ?
C27 C28A 1.527(13) . ?
C27 C28B 1.513(18) . ?
C28A C29 1.448(12) . ?
C28B C29 1.51(2) . ?
C29 C30 1.455(8) . ?
O9 C31 1.458(6) . ?
O9 C34 1.461(5) . ?
C31 C32 1.511(7) . ?
C32 C33 1.525(8) . ?
C33 C34 1.500(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
Cl1 Cr1 Cl2 93.05(5) . . ?
Cl1 Cr1 Cl3 177.00(6) . . ?
Cl2 Cr1 Cl3 84.60(5) . . ?
C1 Cr1 Cl1 95.36(14) . . ?
C1 Cr1 Cl2 85.53(14) . . ?
C1 Cr1 Cl3 86.32(14) . . ?
C1 Cr1 O2 100.99(17) . . ?
C1 Cr1 O3 172.69(16) . . ?
O2 Cr1 Cl1 91.43(10) . . ?
O2 Cr1 Cl2 171.72(10) . . ?
O2 Cr1 Cl3 90.68(10) . . ?
O2 Cr1 O3 83.51(14) . . ?
O3 Cr1 Cl1 90.25(10) . . ?
O3 Cr1 Cl2 89.51(10) . . ?
O3 Cr1 Cl3 87.87(10) . . ?
Cl5 Cr2 Cl2 172.12(5) . . ?
C1 Cr2 Cl2 85.28(13) . . ?
C1 Cr2 Cl5 102.47(13) . . ?
C1 Cr2 O5 169.41(15) . . ?
O1 Cr2 Cl2 94.90(10) . . ?
O1 Cr2 Cl5 84.98(10) . . ?
O1 Cr2 C1 81.27(16) . . ?
O1 Cr2 O4 174.69(14) . . ?
O1 Cr2 O5 94.07(13) . . ?
O4 Cr2 Cl2 89.37(10) . . ?
O4 Cr2 Cl5 90.36(10) . . ?
O4 Cr2 C1 102.27(17) . . ?
O4 Cr2 O5 83.09(13) . . ?
O5 Cr2 Cl2 85.66(9) . . ?
O5 Cr2 Cl5 86.49(9) . . ?
Cl4 Cr3 Cl3 93.78(6) . . ?
Cl4 Cr3 Cl6 89.34(5) . . ?
Cl6 Cr3 Cl3 170.81(5) . . ?
C1 Cr3 Cl3 88.66(14) . . ?
C1 Cr3 Cl4 106.02(14) . . ?
C1 Cr3 Cl6 98.79(14) . . ?
C1 Cr3 O1 80.97(16) . . ?
O1 Cr3 Cl3 90.26(9) . . ?
O1 Cr3 Cl4 171.98(10) . . ?
O1 Cr3 Cl6 85.64(9) . . ?
Cl6 Cr4 Cl5 82.93(5) . . ?
Cl6 Cr4 Cl7 91.18(5) . . ?
Cl6 Cr4 Cl11 176.92(5) . . ?
Cl7 Cr4 Cl5 101.87(5) . . ?
Cl7 Cr4 Cl11 90.49(5) . . ?
Cl11 Cr4 Cl5 94.19(5) . . ?
C2 Cr4 Cl5 171.18(13) . . ?
C2 Cr4 Cl6 95.80(14) . . ?
C2 Cr4 Cl7 86.87(13) . . ?
C2 Cr4 Cl11 86.88(14) . . ?
O1 Cr4 Cl5 79.41(9) . . ?
O1 Cr4 Cl6 86.85(10) . . ?
O1 Cr4 Cl7 177.51(10) . . ?
O1 Cr4 Cl11 91.55(10) . . ?
O1 Cr4 C2 91.82(15) . . ?
Cl8 Cr5 Cl7 178.36(5) . . ?
Cl8 Cr5 Cl9 92.96(6) . . ?
Cl9 Cr5 Cl7 87.85(5) . . ?
C2 Cr5 Cl7 85.01(13) . . ?
C2 Cr5 Cl8 96.49(13) . . ?
C2 Cr5 Cl9 84.71(14) . . ?
C2 Cr5 O7 169.01(16) . . ?
O6 Cr5 Cl7 89.02(10) . . ?
O6 Cr5 Cl8 89.97(10) . . ?
O6 Cr5 Cl9 171.20(10) . . ?
O6 Cr5 C2 103.21(17) . . ?
O6 Cr5 O7 84.01(13) . . ?
O7 Cr5 Cl7 86.86(9) . . ?
O7 Cr5 Cl8 91.74(10) . . ?
O7 Cr5 Cl9 87.61(10) . . ?
Cl10 Cr6 Cl9 178.01(5) . . ?
Cl10 Cr6 Cl11 90.54(5) . . ?
Cl11 Cr6 Cl9 91.15(5) . . ?
C2 Cr6 Cl9 84.55(13) . . ?
C2 Cr6 Cl10 96.62(13) . . ?
C2 Cr6 Cl11 86.32(13) . . ?
C2 Cr6 O8 169.49(15) . . ?
O8 Cr6 Cl9 87.37(9) . . ?
O8 Cr6 Cl10 91.65(9) . . ?
O8 Cr6 Cl11 87.13(10) . . ?
O9 Cr6 Cl9 88.59(10) . . ?
O9 Cr6 Cl10 89.58(9) . . ?
O9 Cr6 Cl11 171.42(11) . . ?
O9 Cr6 C2 102.19(16) . . ?
O9 Cr6 O8 84.29(13) . . ?
Cr2 Cl2 Cr1 85.16(5) . . ?
Cr3 Cl3 Cr1 81.89(5) . . ?
Cr2 Cl5 Cr4 84.13(5) . . ?
Cr3 Cl6 Cr4 83.34(5) . . ?
Cr4 Cl7 Cr5 83.44(4) . . ?
Cr5 Cl9 Cr6 84.85(4) . . ?
Cr4 Cl11 Cr6 83.75(5) . . ?
Cr1 C1 Cr2 103.7(2) . . ?
Cr3 C1 Cr1 100.9(2) . . ?
Cr3 C1 Cr2 98.8(2) . . ?
Cl12 C1 Cr1 119.1(3) . . ?
Cl12 C1 Cr2 116.8(2) . . ?
Cl12 C1 Cr3 114.5(2) . . ?
Cr4 C2 Cr5 103.16(19) . . ?
Cr4 C2 Cr6 102.2(2) . . ?
Cr5 C2 Cr6 104.9(2) . . ?
Cl13 C2 Cr4 111.9(2) . . ?
Cl13 C2 Cr5 117.4(2) . . ?
Cl13 C2 Cr6 115.5(2) . . ?
Cr2 O1 Cr3 98.78(14) . . ?
Cr4 O1 Cr2 111.31(14) . . ?
Cr4 O1 Cr3 99.88(14) . . ?
C3 O2 Cr1 123.4(3) . . ?
C6 O2 Cr1 126.3(3) . . ?
C6 O2 C3 109.7(4) . . ?
O2 C3 C4 105.2(4) . . ?
C3 C4 C5 103.2(5) . . ?
C4 C5 C6 101.6(5) . . ?
O2 C6 C5 103.9(4) . . ?
C7 O3 Cr1 126.2(3) . . ?
C7 O3 C10 109.7(4) . . ?
C10 O3 Cr1 123.3(3) . . ?
O3 C7 C8 105.4(4) . . ?
C7 C8 C9 102.0(5) . . ?
C10 C9 C8 104.8(5) . . ?
O3 C10 C9 105.6(4) . . ?
C11 O4 Cr2 126.8(3) . . ?
C11 O4 C14 107.9(3) . . ?
C14 O4 Cr2 125.1(3) . . ?
O4 C11 C12A 103.4(5) . . ?
O4 C11 C12B 104.9(7) . . ?
C13 C12A C11 107.0(7) . . ?
C11 C12B C13 96.9(12) . . ?
C12A C13 C14 99.1(6) . . ?
C14 C13 C12B 110.1(7) . . ?
O4 C14 C13 104.4(4) . . ?
C15 O5 Cr2 125.0(3) . . ?
C15 O5 C18 109.0(3) . . ?
C18 O5 Cr2 126.1(3) . . ?
O5 C15 C16 104.6(4) . . ?
C15 C16 C17 103.1(4) . . ?
C16 C17 C18 101.9(4) . . ?
O5 C18 C17 105.9(4) . . ?
C19 O6 Cr5 124.2(3) . . ?
C19 O6 C22 109.0(3) . . ?
C22 O6 Cr5 126.7(3) . . ?
O6 C19 C20 104.7(4) . . ?
C19 C20 C21 100.9(4) . . ?
C22 C21 C20 103.8(4) . . ?
O6 C22 C21 105.4(4) . . ?
C23 O7 Cr5 126.5(3) . . ?
C23 O7 C26 109.8(4) . . ?
C26 O7 Cr5 123.8(3) . . ?
O7 C23 C24 103.6(4) . . ?
C23 C24 C25 101.7(4) . . ?
C26 C25 C24 103.2(4) . . ?
O7 C26 C25 104.8(4) . . ?
C27 O8 Cr6 124.5(3) . . ?
C27 O8 C30 108.8(4) . . ?
C30 O8 Cr6 125.7(3) . . ?
O8 C27 C28A 105.2(5) . . ?
O8 C27 C28B 103.6(8) . . ?
C29 C28A C27 105.2(7) . . ?
C29 C28B C27 102.8(11) . . ?
C28A C29 C30 105.4(7) . . ?
C30 C29 C28B 106.9(8) . . ?
O8 C30 C29 106.9(5) . . ?
C31 O9 Cr6 128.0(3) . . ?
C31 O9 C34 106.5(3) . . ?
C34 O9 Cr6 125.4(3) . . ?
O9 C31 C32 102.9(4) . . ?
C31 C32 C33 103.0(5) . . ?
C34 C33 C32 106.3(4) . . ?
O9 C34 C33 105.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O2 C3 C4 -166.5(3) . . . . ?
Cr1 O2 C6 C5 -168.8(4) . . . . ?
Cr1 O3 C7 C8 170.8(4) . . . . ?
Cr1 O3 C10 C9 167.6(4) . . . . ?
Cr2 O4 C11 C12A -179.4(7) . . . . ?
Cr2 O4 C11 C12B -143.3(11) . . . . ?
Cr2 O4 C14 C13 154.7(4) . . . . ?
Cr2 O5 C15 C16 162.8(3) . . . . ?
Cr2 O5 C18 C17 172.6(3) . . . . ?
Cr5 O6 C19 C20 161.3(3) . . . . ?
Cr5 O6 C22 C21 173.5(3) . . . . ?
Cr5 O7 C23 C24 155.9(3) . . . . ?
Cr5 O7 C26 C25 178.9(3) . . . . ?
Cr6 O8 C27 C28A -166.0(8) . . . . ?
Cr6 O8 C27 C28B 161.2(12) . . . . ?
Cr6 O8 C30 C29 -176.3(4) . . . . ?
Cr6 O9 C31 C32 -144.5(4) . . . . ?
Cr6 O9 C34 C33 157.1(4) . . . . ?
O2 C3 C4 C5 -27.9(6) . . . . ?
C3 O2 C6 C5 20.0(6) . . . . ?
C3 C4 C5 C6 39.4(6) . . . . ?
C4 C5 C6 O2 -36.5(6) . . . . ?
C6 O2 C3 C4 5.0(6) . . . . ?
O3 C7 C8 C9 33.2(6) . . . . ?
C7 O3 C10 C9 -2.1(6) . . . . ?
C7 C8 C9 C10 -34.3(6) . . . . ?
C8 C9 C10 O3 23.1(6) . . . . ?
C10 O3 C7 C8 -19.8(6) . . . . ?
O4 C11 C12A C13 21.2(11) . . . . ?
O4 C11 C12B C13 -33.4(14) . . . . ?
C11 O4 C14 C13 -30.4(5) . . . . ?
C11 C12A C13 C14 -38.6(10) . . . . ?
C11 C12B C13 C14 15.7(15) . . . . ?
C12A C13 C14 O4 41.6(8) . . . . ?
C12B C13 C14 O4 7.1(12) . . . . ?
C14 O4 C11 C12A 5.9(8) . . . . ?
C14 O4 C11 C12B 42.0(12) . . . . ?
O5 C15 C16 C17 35.0(5) . . . . ?
C15 O5 C18 C17 -7.5(5) . . . . ?
C15 C16 C17 C18 -38.9(5) . . . . ?
C16 C17 C18 O5 28.8(5) . . . . ?
C18 O5 C15 C16 -17.1(5) . . . . ?
O6 C19 C20 C21 37.1(5) . . . . ?
C19 O6 C22 C21 -3.6(5) . . . . ?
C19 C20 C21 C22 -39.2(5) . . . . ?
C20 C21 C22 O6 27.0(5) . . . . ?
C22 O6 C19 C20 -21.6(5) . . . . ?
O7 C23 C24 C25 38.3(5) . . . . ?
C23 O7 C26 C25 -2.2(5) . . . . ?
C23 C24 C25 C26 -39.8(5) . . . . ?
C24 C25 C26 O7 26.1(5) . . . . ?
C26 O7 C23 C24 -23.0(5) . . . . ?
O8 C27 C28A C29 -19.4(13) . . . . ?
O8 C27 C28B C29 32.6(18) . . . . ?
C27 O8 C30 C29 15.3(7) . . . . ?
C27 C28A C29 C30 28.7(14) . . . . ?
C27 C28B C29 C30 -24.0(19) . . . . ?
C28A C29 C30 O8 -27.6(11) . . . . ?
C28B C29 C30 O8 6.3(14) . . . . ?
C30 O8 C27 C28A 2.6(9) . . . . ?
C30 O8 C27 C28B -30.3(13) . . . . ?
O9 C31 C32 C33 -36.1(6) . . . . ?
C31 O9 C34 C33 -27.4(6) . . . . ?
C31 C32 C33 C34 19.8(7) . . . . ?
C32 C33 C34 O9 3.8(7) . . . . ?
C34 O9 C31 C32 40.1(5) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cr3CCl_monoclinic
_database_code_depnum_ccdc_archive 'CCDC 2070953'
loop_
_audit_author_name
_audit_author_address
'Takashi Kurogi'
;Okayama University
Japan
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C25 H48 Cl7 Cr3 O6'
_chemical_formula_sum            'C25 H48 Cl7 Cr3 O6'
_chemical_formula_weight         848.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.107(3)
_cell_length_b                   18.184(5)
_cell_length_c                   19.257(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.951(4)
_cell_angle_gamma                90
_cell_volume                     3530.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6940
_reflns_number_total             8088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+6.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.23945(7) 0.32142(4) 0.10986(4) 0.02927(19) Uani 1 1 d . . . . .
Cr2 Cr 0.06892(8) 0.24370(4) 0.22475(4) 0.0319(2) Uani 1 1 d . . . . .
Cr3 Cr 0.14506(8) 0.15316(4) 0.09068(4) 0.0318(2) Uani 1 1 d . . . . .
Cl1 Cl 0.22218(12) 0.34325(7) -0.00922(6) 0.0355(3) Uani 1 1 d . . . . .
Cl2 Cl 0.27809(11) 0.30419(7) 0.23347(6) 0.0331(3) Uani 1 1 d . . . . .
Cl3 Cl -0.04178(13) 0.35106(7) 0.24741(6) 0.0394(3) Uani 1 1 d . . . . .
Cl4 Cl 0.17868(12) 0.12876(6) 0.21168(6) 0.0337(3) Uani 1 1 d . . . . .
Cl5 Cl -0.05872(13) 0.09527(8) 0.08207(7) 0.0443(3) Uani 1 1 d . . . . .
Cl6 Cl 0.35955(11) 0.21136(6) 0.09361(6) 0.0311(2) Uani 1 1 d . . . . .
C1 C 0.0789(5) 0.2542(3) 0.1185(2) 0.0346(11) Uani 1 1 d . . . . .
Cl7 Cl -0.07011(13) 0.28700(9) 0.07473(7) 0.0461(3) Uani 1 1 d . . . . .
O1 O 0.4321(3) 0.38262(18) 0.11753(18) 0.0354(8) Uani 1 1 d . . . . .
C2 C 0.4631(5) 0.4466(3) 0.0764(3) 0.0412(12) Uani 1 1 d . . . . .
H2A H 0.405379 0.488529 0.086945 0.049 Uiso 1 1 calc R . . . .
H2B H 0.450375 0.435429 0.026024 0.049 Uiso 1 1 calc R . . . .
C3 C 0.6074(6) 0.4646(3) 0.0964(3) 0.0462(13) Uani 1 1 d . . . . .
H3A H 0.665044 0.448859 0.059591 0.055 Uiso 1 1 calc R . . . .
H3B H 0.619495 0.518054 0.104486 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6382(6) 0.4217(3) 0.1627(3) 0.0542(15) Uani 1 1 d . . . . .
H4A H 0.733239 0.408118 0.168100 0.065 Uiso 1 1 calc R . . . .
H4B H 0.615087 0.450248 0.203890 0.065 Uiso 1 1 calc R . . . .
C5 C 0.5540(5) 0.3563(3) 0.1529(3) 0.0436(13) Uani 1 1 d . . . . .
H5A H 0.596746 0.319135 0.124225 0.052 Uiso 1 1 calc R . . . .
H5B H 0.536777 0.334047 0.198260 0.052 Uiso 1 1 calc R . . . .
O2 O 0.1566(3) 0.42392(18) 0.12603(16) 0.0341(7) Uani 1 1 d . . . . .
C6A C 0.182(2) 0.4670(12) 0.1905(11) 0.027(3) Uani 0.58(3) 1 d . U P A 1
H6AA H 0.272234 0.487995 0.194255 0.033 Uiso 0.58(3) 1 calc R . P A 1
H6AB H 0.167620 0.437316 0.232430 0.033 Uiso 0.58(3) 1 calc R . P A 1
C7A C 0.073(2) 0.5286(12) 0.1783(8) 0.037(3) Uani 0.58(3) 1 d . U P A 1
H7AA H -0.004428 0.517227 0.205582 0.044 Uiso 0.58(3) 1 calc R . P A 1
H7AB H 0.109181 0.576755 0.194086 0.044 Uiso 0.58(3) 1 calc R . P A 1
C8A C 0.0327(15) 0.5320(8) 0.1086(6) 0.040(3) Uani 0.58(3) 1 d . U P A 1
H8AA H 0.093965 0.562589 0.083002 0.048 Uiso 0.58(3) 1 calc R . P A 1
H8AB H -0.058159 0.552215 0.101416 0.048 Uiso 0.58(3) 1 calc R . P A 1
C9A C 0.0370(15) 0.4529(7) 0.0859(7) 0.037(3) Uani 0.58(3) 1 d . U P A 1
H9AA H -0.043766 0.426163 0.097630 0.045 Uiso 0.58(3) 1 calc R . P A 1
H9AB H 0.046259 0.449100 0.035128 0.045 Uiso 0.58(3) 1 calc R . P A 1
C6B C 0.192(4) 0.477(2) 0.1806(16) 0.038(5) Uani 0.42(3) 1 d . U P A 2
H6BA H 0.263608 0.509556 0.166232 0.046 Uiso 0.42(3) 1 calc R . P A 2
H6BB H 0.224051 0.451089 0.223831 0.046 Uiso 0.42(3) 1 calc R . P A 2
C7B C 0.069(3) 0.5214(18) 0.1929(11) 0.036(4) Uani 0.42(3) 1 d . U P A 2
H7BA H 0.089471 0.574075 0.201076 0.043 Uiso 0.42(3) 1 calc R . P A 2
H7BB H 0.020703 0.501675 0.231824 0.043 Uiso 0.42(3) 1 calc R . P A 2
C8B C -0.0128(19) 0.5072(11) 0.1159(8) 0.038(3) Uani 0.42(3) 1 d . U P A 2
H8BA H -0.092277 0.476409 0.121121 0.046 Uiso 0.42(3) 1 calc R . P A 2
H8BB H -0.040974 0.554447 0.094062 0.046 Uiso 0.42(3) 1 calc R . P A 2
C9B C 0.084(2) 0.4681(10) 0.0724(8) 0.033(3) Uani 0.42(3) 1 d . U P A 2
H9BA H 0.038251 0.436824 0.036195 0.039 Uiso 0.42(3) 1 calc R . P A 2
H9BB H 0.143316 0.503094 0.050256 0.039 Uiso 0.42(3) 1 calc R . P A 2
O3 O 0.0992(3) 0.2222(2) 0.33872(17) 0.0398(8) Uani 1 1 d . . . . .
C10 C 0.0065(6) 0.2419(3) 0.3902(3) 0.0497(14) Uani 1 1 d . . . . .
H10A H -0.078799 0.215675 0.380840 0.060 Uiso 1 1 calc R . . . .
H10B H -0.010722 0.295457 0.389426 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0722(7) 0.2188(4) 0.4598(3) 0.0550(15) Uani 1 1 d . . . . .
H11A H 0.111013 0.261790 0.485360 0.066 Uiso 1 1 calc R . . . .
H11B H 0.007746 0.194607 0.488791 0.066 Uiso 1 1 calc R . . . .
C12 C 0.1777(6) 0.1664(4) 0.4417(3) 0.0534(15) Uani 1 1 d . . . . .
H12A H 0.142121 0.115940 0.434970 0.064 Uiso 1 1 calc R . . . .
H12B H 0.251923 0.165520 0.478073 0.064 Uiso 1 1 calc R . . . .
C13 C 0.2201(6) 0.1979(4) 0.3750(3) 0.0504(15) Uani 1 1 d . . . . .
H13A H 0.281887 0.239634 0.384057 0.061 Uiso 1 1 calc R . . . .
H13B H 0.264304 0.160143 0.347664 0.061 Uiso 1 1 calc R . . . .
O4 O -0.1055(3) 0.1867(2) 0.23226(19) 0.0397(8) Uani 1 1 d . . . . .
C14 C -0.2388(5) 0.2108(3) 0.2066(3) 0.0486(14) Uani 1 1 d . . . . .
H14A H -0.266425 0.254132 0.233134 0.058 Uiso 1 1 calc R . . . .
H14B H -0.239872 0.224252 0.156739 0.058 Uiso 1 1 calc R . . . .
C15 C -0.3283(7) 0.1486(4) 0.2163(5) 0.076(2) Uani 1 1 d . . . . .
H15A H -0.341730 0.119447 0.173028 0.092 Uiso 1 1 calc R . . . .
H15B H -0.415521 0.166094 0.230040 0.092 Uiso 1 1 calc R . . . .
C16 C -0.2597(6) 0.1038(4) 0.2733(4) 0.067(2) Uani 1 1 d . . . . .
H16A H -0.287821 0.051648 0.270240 0.080 Uiso 1 1 calc R . . . .
H16B H -0.277751 0.123294 0.319716 0.080 Uiso 1 1 calc R . . . .
C17 C -0.1144(5) 0.1120(3) 0.2597(3) 0.0466(13) Uani 1 1 d . . . . .
H17A H -0.057230 0.106182 0.303149 0.056 Uiso 1 1 calc R . . . .
H17B H -0.087987 0.075340 0.225236 0.056 Uiso 1 1 calc R . . . .
O5 O 0.2545(3) 0.04552(18) 0.08001(17) 0.0357(7) Uani 1 1 d . . . . .
C18 C 0.3898(5) 0.0338(3) 0.1058(3) 0.0465(13) Uani 1 1 d . . . . .
H18A H 0.399482 0.040019 0.156941 0.056 Uiso 1 1 calc R . . . .
H18B H 0.449518 0.069036 0.084252 0.056 Uiso 1 1 calc R . . . .
C19 C 0.4217(6) -0.0439(3) 0.0858(3) 0.0529(15) Uani 1 1 d . . . . .
H19A H 0.489796 -0.065481 0.119198 0.064 Uiso 1 1 calc R . . . .
H19B H 0.454140 -0.045776 0.038478 0.064 Uiso 1 1 calc R . . . .
C20 C 0.2904(6) -0.0842(4) 0.0883(4) 0.0585(16) Uani 1 1 d . . . . .
H20A H 0.272317 -0.114308 0.045876 0.070 Uiso 1 1 calc R . . . .
H20B H 0.291458 -0.116757 0.129527 0.070 Uiso 1 1 calc R . . . .
C21 C 0.1870(7) -0.0246(3) 0.0927(4) 0.0629(18) Uani 1 1 d . . . . .
H21A H 0.112842 -0.032596 0.057143 0.075 Uiso 1 1 calc R . . . .
H21B H 0.151190 -0.024449 0.139241 0.075 Uiso 1 1 calc R . . . .
O6 O 0.1375(3) 0.1591(2) -0.01569(17) 0.0373(8) Uani 1 1 d . . . . .
C22A C 0.035(3) 0.1886(16) -0.0614(17) 0.039(4) Uani 0.58(4) 1 d . U P B 1
H22A H 0.009239 0.238112 -0.045503 0.046 Uiso 0.58(4) 1 calc R . P B 1
H22B H -0.044594 0.156457 -0.062514 0.046 Uiso 0.58(4) 1 calc R . P B 1
C23A C 0.0880(16) 0.1932(11) -0.1338(7) 0.049(3) Uani 0.58(4) 1 d . U P B 1
H23A H 0.015583 0.192438 -0.171124 0.059 Uiso 0.58(4) 1 calc R . P B 1
H23B H 0.143331 0.237520 -0.138873 0.059 Uiso 0.58(4) 1 calc R . P B 1
C24A C 0.168(2) 0.1249(13) -0.1333(9) 0.048(3) Uani 0.58(4) 1 d . U P B 1
H24A H 0.230646 0.123770 -0.170805 0.057 Uiso 0.58(4) 1 calc R . P B 1
H24B H 0.113346 0.079759 -0.134844 0.057 Uiso 0.58(4) 1 calc R . P B 1
C25A C 0.246(2) 0.1407(14) -0.0530(12) 0.050(4) Uani 0.58(4) 1 d . U P B 1
H25A H 0.291718 0.096155 -0.033953 0.060 Uiso 0.58(4) 1 calc R . P B 1
H25B H 0.310237 0.181717 -0.053939 0.060 Uiso 0.58(4) 1 calc R . P B 1
C22B C 0.024(4) 0.190(3) -0.060(2) 0.045(6) Uani 0.42(4) 1 d . U P B 2
H22C H 0.020102 0.244014 -0.057676 0.055 Uiso 0.42(4) 1 calc R . P B 2
H22D H -0.062228 0.168905 -0.047728 0.055 Uiso 0.42(4) 1 calc R . P B 2
C23B C 0.061(2) 0.163(2) -0.1318(10) 0.054(5) Uani 0.42(4) 1 d . U P B 2
H23C H 0.079929 0.205357 -0.161791 0.065 Uiso 0.42(4) 1 calc R . P B 2
H23D H -0.012567 0.134218 -0.154948 0.065 Uiso 0.42(4) 1 calc R . P B 2
C24B C 0.187(3) 0.114(2) -0.1201(15) 0.052(5) Uani 0.42(4) 1 d . U P B 2
H24C H 0.163510 0.061678 -0.129290 0.063 Uiso 0.42(4) 1 calc R . P B 2
H24D H 0.254136 0.128696 -0.152374 0.063 Uiso 0.42(4) 1 calc R . P B 2
C25B C 0.228(3) 0.121(2) -0.0637(15) 0.051(5) Uani 0.42(4) 1 d . U P B 2
H25C H 0.312162 0.148996 -0.063659 0.061 Uiso 0.42(4) 1 calc R . P B 2
H25D H 0.250332 0.071474 -0.044329 0.061 Uiso 0.42(4) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl1 2.3220(14) . ?
Cr1 Cl2 2.4060(14) . ?
Cr1 Cl6 2.3725(14) . ?
Cr1 C1 2.047(5) . ?
Cr1 O1 2.238(3) . ?
Cr1 O2 2.076(3) . ?
Cr2 Cl2 2.3788(15) . ?
Cr2 Cl3 2.3067(15) . ?
Cr2 Cl4 2.3876(15) . ?
Cr2 C1 2.065(5) . ?
Cr2 O3 2.229(3) . ?
Cr2 O4 2.058(4) . ?
Cr3 Cl4 2.3733(15) . ?
Cr3 Cl5 2.3088(16) . ?
Cr3 Cl6 2.4096(15) . ?
Cr3 C1 2.040(5) . ?
Cr3 O5 2.264(3) . ?
Cr3 O6 2.047(3) . ?
C1 Cl7 1.777(5) . ?
O1 C2 1.454(6) . ?
O1 C5 1.448(6) . ?
C2 C3 1.518(8) . ?
C3 C4 1.510(7) . ?
C4 C5 1.467(8) . ?
O2 C6A 1.47(2) . ?
O2 C9A 1.486(11) . ?
O2 C6B 1.45(4) . ?
O2 C9B 1.463(15) . ?
C6A C7A 1.58(4) . ?
C7A C8A 1.375(19) . ?
C8A C9A 1.505(19) . ?
C6B C7B 1.52(6) . ?
C7B C8B 1.67(3) . ?
C8B C9B 1.51(2) . ?
O3 C10 1.455(6) . ?
O3 C13 1.435(6) . ?
C10 C11 1.514(8) . ?
C11 C12 1.489(9) . ?
C12 C13 1.498(7) . ?
O4 C14 1.470(6) . ?
O4 C17 1.461(6) . ?
C14 C15 1.468(9) . ?
C15 C16 1.498(9) . ?
C16 C17 1.518(8) . ?
O5 C18 1.439(6) . ?
O5 C21 1.474(7) . ?
C18 C19 1.506(8) . ?
C19 C20 1.519(9) . ?
C20 C21 1.512(9) . ?
O6 C22A 1.42(3) . ?
O6 C25A 1.39(2) . ?
O6 C22B 1.49(4) . ?
O6 C25B 1.52(3) . ?
C22A C23A 1.53(3) . ?
C23A C24A 1.48(2) . ?
C24A C25A 1.71(4) . ?
C22B C23B 1.54(5) . ?
C23B C24B 1.56(3) . ?
C24B C25B 1.15(5) . ?

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
Cl1 Cr1 Cl2 174.49(6) . . ?
Cl1 Cr1 Cl6 91.05(5) . . ?
Cl6 Cr1 Cl2 88.34(5) . . ?
C1 Cr1 Cl1 100.15(14) . . ?
C1 Cr1 Cl2 85.27(14) . . ?
C1 Cr1 Cl6 85.57(14) . . ?
C1 Cr1 O1 169.12(16) . . ?
C1 Cr1 O2 101.16(17) . . ?
O1 Cr1 Cl1 89.20(9) . . ?
O1 Cr1 Cl2 85.31(9) . . ?
O1 Cr1 Cl6 88.71(10) . . ?
O2 Cr1 Cl1 89.48(9) . . ?
O2 Cr1 Cl2 90.47(9) . . ?
O2 Cr1 Cl6 173.04(11) . . ?
O2 Cr1 O1 84.36(13) . . ?
Cl2 Cr2 Cl4 89.72(5) . . ?
Cl3 Cr2 Cl2 92.04(6) . . ?
Cl3 Cr2 Cl4 174.71(5) . . ?
C1 Cr2 Cl2 85.60(15) . . ?
C1 Cr2 Cl3 99.59(14) . . ?
C1 Cr2 Cl4 85.51(14) . . ?
C1 Cr2 O3 168.28(17) . . ?
O3 Cr2 Cl2 87.15(10) . . ?
O3 Cr2 Cl3 89.85(10) . . ?
O3 Cr2 Cl4 85.25(10) . . ?
O4 Cr2 Cl2 171.50(11) . . ?
O4 Cr2 Cl3 89.09(11) . . ?
O4 Cr2 Cl4 88.44(11) . . ?
O4 Cr2 C1 102.52(18) . . ?
O4 Cr2 O3 84.43(14) . . ?
Cl4 Cr3 Cl6 89.50(5) . . ?
Cl5 Cr3 Cl4 92.97(5) . . ?
Cl5 Cr3 Cl6 177.01(6) . . ?
C1 Cr3 Cl4 86.44(13) . . ?
C1 Cr3 Cl5 97.04(15) . . ?
C1 Cr3 Cl6 84.77(15) . . ?
C1 Cr3 O5 166.80(17) . . ?
C1 Cr3 O6 103.00(17) . . ?
O5 Cr3 Cl4 83.67(9) . . ?
O5 Cr3 Cl5 92.19(10) . . ?
O5 Cr3 Cl6 86.43(10) . . ?
O6 Cr3 Cl4 170.09(11) . . ?
O6 Cr3 Cl5 88.87(11) . . ?
O6 Cr3 Cl6 88.40(10) . . ?
O6 Cr3 O5 86.53(13) . . ?
Cr2 Cl2 Cr1 84.69(4) . . ?
Cr3 Cl4 Cr2 84.48(4) . . ?
Cr1 Cl6 Cr3 84.60(5) . . ?
Cr1 C1 Cr2 103.2(2) . . ?
Cr3 C1 Cr1 103.9(2) . . ?
Cr3 C1 Cr2 102.5(2) . . ?
Cl7 C1 Cr1 114.3(2) . . ?
Cl7 C1 Cr2 113.8(2) . . ?
Cl7 C1 Cr3 117.4(3) . . ?
C2 O1 Cr1 125.5(3) . . ?
C5 O1 Cr1 125.1(3) . . ?
C5 O1 C2 108.1(4) . . ?
O1 C2 C3 105.9(4) . . ?
C4 C3 C2 104.0(4) . . ?
C5 C4 C3 103.1(5) . . ?
O1 C5 C4 105.1(4) . . ?
C6A O2 Cr1 123.8(9) . . ?
C6A O2 C9A 109.6(10) . . ?
C9A O2 Cr1 124.2(5) . . ?
C6B O2 Cr1 128.4(13) . . ?
C6B O2 C9B 103.5(14) . . ?
C9B O2 Cr1 125.0(7) . . ?
O2 C6A C7A 100.0(15) . . ?
C8A C7A C6A 109.3(16) . . ?
C7A C8A C9A 103.3(13) . . ?
O2 C9A C8A 103.1(9) . . ?
O2 C6B C7B 108(3) . . ?
C6B C7B C8B 98(2) . . ?
C9B C8B C7B 105.4(17) . . ?
O2 C9B C8B 100.3(11) . . ?
C10 O3 Cr2 125.2(3) . . ?
C13 O3 Cr2 126.0(3) . . ?
C13 O3 C10 108.1(4) . . ?
O3 C10 C11 105.7(5) . . ?
C12 C11 C10 104.4(4) . . ?
C11 C12 C13 101.9(5) . . ?
O3 C13 C12 104.5(5) . . ?
C14 O4 Cr2 126.6(3) . . ?
C17 O4 Cr2 124.6(3) . . ?
C17 O4 C14 108.7(4) . . ?
C15 C14 O4 106.6(5) . . ?
C14 C15 C16 104.8(5) . . ?
C15 C16 C17 102.9(5) . . ?
O4 C17 C16 103.8(4) . . ?
C18 O5 Cr3 123.7(3) . . ?
C18 O5 C21 104.8(4) . . ?
C21 O5 Cr3 119.9(3) . . ?
O5 C18 C19 105.4(5) . . ?
C18 C19 C20 104.0(5) . . ?
C21 C20 C19 105.4(5) . . ?
O5 C21 C20 106.3(5) . . ?
C22A O6 Cr3 127.9(13) . . ?
C25A O6 Cr3 121.8(10) . . ?
C25A O6 C22A 109.9(16) . . ?
C22B O6 Cr3 124.6(18) . . ?
C22B O6 C25B 107(2) . . ?
C25B O6 Cr3 127.1(12) . . ?
O6 C22A C23A 107(2) . . ?
C24A C23A C22A 100.2(16) . . ?
C23A C24A C25A 94.7(16) . . ?
O6 C25A C24A 100.3(15) . . ?
O6 C22B C23B 100(3) . . ?
C22B C23B C24B 108(2) . . ?
C25B C24B C23B 108(3) . . ?
C24B C25B O6 116(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C2 C3 -175.9(3) . . . . ?
Cr1 O1 C5 C4 -163.2(4) . . . . ?
Cr1 O2 C6A C7A -168.9(11) . . . . ?
Cr1 O2 C9A C8A -170.7(10) . . . . ?
Cr1 O2 C6B C7B -151.9(16) . . . . ?
Cr1 O2 C9B C8B 148.5(12) . . . . ?
Cr2 O3 C10 C11 -178.0(4) . . . . ?
Cr2 O3 C13 C12 -160.2(4) . . . . ?
Cr2 O4 C14 C15 173.4(5) . . . . ?
Cr2 O4 C17 C16 164.4(4) . . . . ?
Cr3 O5 C18 C19 -178.6(3) . . . . ?
Cr3 O5 C21 C20 -174.5(4) . . . . ?
Cr3 O6 C22A C23A 169.5(11) . . . . ?
Cr3 O6 C25A C24A 159.9(8) . . . . ?
Cr3 O6 C22B C23B -167.5(16) . . . . ?
Cr3 O6 C25B C24B 159(2) . . . . ?
O1 C2 C3 C4 -15.2(6) . . . . ?
C2 O1 C5 C4 28.7(6) . . . . ?
C2 C3 C4 C5 32.1(6) . . . . ?
C3 C4 C5 O1 -37.5(6) . . . . ?
C5 O1 C2 C3 -7.9(6) . . . . ?
O2 C6A C7A C8A -19(2) . . . . ?
O2 C6B C7B C8B -23(3) . . . . ?
C6A O2 C9A C8A 26(2) . . . . ?
C6A C7A C8A C9A 36(2) . . . . ?
C7A C8A C9A O2 -38(2) . . . . ?
C9A O2 C6A C7A -6(2) . . . . ?
C6B O2 C9B C8B -50(3) . . . . ?
C6B C7B C8B C9B -8(3) . . . . ?
C7B C8B C9B O2 34(2) . . . . ?
C9B O2 C6B C7B 47(3) . . . . ?
O3 C10 C11 C12 -17.6(7) . . . . ?
C10 O3 C13 C12 28.9(6) . . . . ?
C10 C11 C12 C13 34.2(7) . . . . ?
C11 C12 C13 O3 -39.1(6) . . . . ?
C13 O3 C10 C11 -7.0(6) . . . . ?
O4 C14 C15 C16 23.7(8) . . . . ?
C14 O4 C17 C16 -19.9(6) . . . . ?
C14 C15 C16 C17 -35.4(8) . . . . ?
C15 C16 C17 O4 33.8(7) . . . . ?
C17 O4 C14 C15 -2.1(7) . . . . ?
O5 C18 C19 C20 -31.9(6) . . . . ?
C18 O5 C21 C20 -30.1(6) . . . . ?
C18 C19 C20 C21 12.9(7) . . . . ?
C19 C20 C21 O5 9.9(7) . . . . ?
C21 O5 C18 C19 38.7(6) . . . . ?
O6 C22A C23A C24A 37(2) . . . . ?
O6 C22B C23B C24B 5(4) . . . . ?
C22A O6 C25A C24A -26.5(19) . . . . ?
C22A C23A C24A C25A -47.7(19) . . . . ?
C23A C24A C25A O6 47.5(18) . . . . ?
C25A O6 C22A C23A -4(2) . . . . ?
C22B O6 C25B C24B -10(4) . . . . ?
C22B C23B C24B C25B -11(4) . . . . ?
C23B C24B C25B O6 13(4) . . . . ?
C25B O6 C22B C23B 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
