#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4317453
loop_
_publ_author_name
'Ajay Kayal'
'Sonny C. Lee'
_publ_contact_author_address
;
Department of Chemistry
Princeton University
Princeton
NJ 08544
USA
;
_publ_contact_author_email       sclee@chemvax.princeton.edu
_publ_contact_author_fax         '1 609 258 6746'
_publ_contact_author_name        'Sonny C. Lee'
_publ_contact_author_phone       '1 609 258 3879'
_publ_section_title
;
 3,3'-Bis(triphenylsilyl)biphenoxide as a Sterically Hindered Ligand on
 Fe(II), Fe(III), and Cr(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              321
_journal_page_last               330
_journal_paper_doi               10.1021/ic010909y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C56 H52 Cr O4 Si2. 4 C H2 Cl2'
_chemical_formula_sum            'C60 H60 Cl8 Cr O4 Si2'
_chemical_formula_weight         1236.86
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.541(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.783(3)
_cell_length_b                   14.335(3)
_cell_length_c                   20.126(3)
_cell_measurement_reflns_used    20746
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      1.73
_cell_volume                     5922.6(17)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7570
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_obs          0.0844
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0970P)²+8.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2239
_refine_ls_wR_factor_obs         0.1867
_reflns_number_observed          4047
_reflns_number_total             7570
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic010909y_8.cif
_cod_data_source_block           9.4(CH2Cl2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+8.7454P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+8.7454P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5922.6(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr1 Cr 0.23911(6) 0.78075(9) 0.42213(6) 0.0505(4) Uani 1 d . .
Si1 Si 0.39608(10) 0.6452(2) 0.37219(11) 0.0470(6) Uani 1 d . .
Si2 Si 0.08722(10) 0.9844(2) 0.37457(11) 0.0497(6) Uani 1 d . .
O1 O 0.2603(2) 0.7235(3) 0.3450(2) 0.0470(13) Uani 1 d . .
O2 O 0.2143(2) 0.9008(3) 0.3773(2) 0.0478(13) Uani 1 d . .
O3 O 0.2373(3) 0.6519(4) 0.4660(3) 0.067(2) Uani 1 d . .
O4 O 0.2501(2) 0.8392(4) 0.5195(2) 0.062(2) Uani 1 d . .
C11 C 0.2603(3) 0.8439(5) 0.2625(3) 0.040(2) Uani 1 d . .
C12 C 0.2900(3) 0.7696(5) 0.3067(3) 0.039(2) Uani 1 d . .
C13 C 0.3539(3) 0.7401(5) 0.3110(4) 0.040(2) Uani 1 d . .
C14 C 0.3840(3) 0.7881(5) 0.2693(4) 0.044(2) Uani 1 d . .
H14 H 0.4262(3) 0.7687(5) 0.2710(4) 0.053 Uiso 1 calc R .
C15 C 0.3560(4) 0.8602(6) 0.2270(4) 0.047(2) Uani 1 d . .
H15 H 0.3786(4) 0.8913(6) 0.2005(4) 0.056 Uiso 1 calc R .
C16 C 0.2941(4) 0.8886(5) 0.2226(3) 0.043(2) Uani 1 d . .
H16 H 0.2741(4) 0.9387(5) 0.1923(3) 0.051 Uiso 1 calc R .
C21 C 0.1936(3) 0.8803(5) 0.2539(4) 0.040(2) Uani 1 d . .
C22 C 0.1744(4) 0.9082(5) 0.3104(4) 0.045(2) Uani 1 d . .
C23 C 0.1127(4) 0.9510(5) 0.2982(4) 0.043(2) Uani 1 d . .
C24 C 0.0706(4) 0.9604(5) 0.2290(4) 0.050(2) Uani 1 d . .
H24 H 0.0289(4) 0.9878(5) 0.2203(4) 0.060 Uiso 1 calc R .
C25 C 0.0889(4) 0.9300(5) 0.1726(4) 0.053(2) Uani 1 d . .
H25 H 0.0598(4) 0.9354(5) 0.1256(4) 0.063 Uiso 1 calc R .
C26 C 0.1493(4) 0.8924(5) 0.1863(4) 0.048(2) Uani 1 d . .
H26 H 0.1619(4) 0.8735(5) 0.1475(4) 0.058 Uiso 1 calc R .
C31 C 0.4797(4) 0.6325(5) 0.3660(4) 0.054(2) Uani 1 d . .
C32 C 0.5352(4) 0.6526(6) 0.4198(5) 0.069(3) Uani 1 d . .
H32 H 0.5321(4) 0.6719(6) 0.4637(5) 0.083 Uiso 1 calc R .
C33 C 0.5977(5) 0.6459(7) 0.4127(6) 0.090(3) Uani 1 d . .
H33 H 0.6356(5) 0.6595(7) 0.4517(6) 0.108 Uiso 1 calc R .
C34 C 0.6032(5) 0.6200(7) 0.3500(7) 0.086(3) Uani 1 d . .
H34 H 0.6448(5) 0.6179(7) 0.3445(7) 0.103 Uiso 1 calc R .
C35 C 0.5490(5) 0.5971(7) 0.2953(6) 0.082(3) Uani 1 d . .
H35 H 0.5526(5) 0.5781(7) 0.2515(6) 0.098 Uiso 1 calc R .
C36 C 0.4888(4) 0.6015(6) 0.3034(5) 0.066(2) Uani 1 d . .
H36 H 0.4517(4) 0.5828(6) 0.2651(5) 0.080 Uiso 1 calc R .
C41 C 0.3565(4) 0.5291(6) 0.3511(4) 0.047(2) Uani 1 d . .
C42 C 0.2944(4) 0.5147(6) 0.3065(4) 0.057(2) Uani 1 d . .
H42 H 0.2690(4) 0.5667(6) 0.2838(4) 0.068 Uiso 1 calc R .
C43 C 0.2676(4) 0.4261(7) 0.2934(5) 0.070(3) Uani 1 d . .
H43 H 0.2244(4) 0.4185(7) 0.2617(5) 0.084 Uiso 1 calc R .
C44 C 0.3026(5) 0.3492(6) 0.3254(5) 0.069(3) Uani 1 d . .
H44 H 0.2839(5) 0.2887(6) 0.3170(5) 0.083 Uiso 1 calc R .
C45 C 0.3649(5) 0.3618(7) 0.3699(4) 0.066(2) Uani 1 d . .
H45 H 0.3899(5) 0.3094(7) 0.3924(4) 0.079 Uiso 1 calc R .
C46 C 0.3918(4) 0.4490(7) 0.3822(4) 0.052(2) Uani 1 d . .
H46 H 0.4355(4) 0.4556(7) 0.4127(4) 0.063 Uiso 1 calc R .
C51 C 0.4120(3) 0.6781(6) 0.4668(4) 0.045(2) Uani 1 d . .
C52 C 0.4240(4) 0.7700(7) 0.4877(4) 0.066(2) Uani 1 d . .
H52 H 0.4170(4) 0.8169(7) 0.4526(4) 0.079 Uiso 1 calc R .
C53 C 0.4459(5) 0.7964(7) 0.5582(5) 0.079(3) Uani 1 d . .
H53 H 0.4531(5) 0.8602(7) 0.5710(5) 0.095 Uiso 1 calc R .
C54 C 0.4566(4) 0.7303(8) 0.6079(5) 0.070(3) Uani 1 d . .
H54 H 0.4723(4) 0.7477(8) 0.6563(5) 0.085 Uiso 1 calc R .
C55 C 0.4454(4) 0.6396(7) 0.5904(4) 0.063(2) Uani 1 d . .
H55 H 0.4527(4) 0.5935(7) 0.6261(4) 0.076 Uiso 1 calc R .
C56 C 0.4232(3) 0.6138(6) 0.5199(4) 0.053(2) Uani 1 d . .
H56 H 0.4155(3) 0.5497(6) 0.5082(4) 0.063 Uiso 1 calc R .
C61 C 0.0073(4) 1.0487(6) 0.3402(4) 0.052(2) Uani 1 d . .
C62 C 0.0048(4) 1.1388(6) 0.3158(4) 0.060(2) Uani 1 d . .
H62 H 0.0442(4) 1.1691(6) 0.3182(4) 0.072 Uiso 1 calc R .
C63 C -0.0535(5) 1.1867(6) 0.2878(4) 0.069(3) Uani 1 d . .
H63 H -0.0538(5) 1.2487(6) 0.2710(4) 0.083 Uiso 1 calc R .
C64 C -0.1102(5) 1.1440(9) 0.2847(5) 0.085(3) Uani 1 d . .
H64 H -0.1505(5) 1.1758(9) 0.2650(5) 0.102 Uiso 1 calc R .
C65 C -0.1089(5) 1.0569(8) 0.3096(6) 0.093(4) Uani 1 d . .
H65 H -0.1485(5) 1.0285(8) 0.3089(6) 0.112 Uiso 1 calc R .
C66 C -0.0519(4) 1.0079(6) 0.3359(4) 0.068(3) Uani 1 d . .
H66 H -0.0527(4) 0.9455(6) 0.3514(4) 0.082 Uiso 1 calc R .
C71 C 0.0721(3) 0.8766(6) 0.4204(4) 0.050(2) Uani 1 d . .
C72 C 0.0497(4) 0.8795(7) 0.4772(4) 0.067(2) Uani 1 d . .
H72 H 0.0434(4) 0.9387(7) 0.4952(4) 0.080 Uiso 1 calc R .
C73 C 0.0362(5) 0.8008(9) 0.5087(5) 0.086(3) Uani 1 d . .
H73 H 0.0217(5) 0.8065(9) 0.5481(5) 0.103 Uiso 1 calc R .
C74 C 0.0435(4) 0.7146(8) 0.4838(5) 0.079(3) Uani 1 d . .
H74 H 0.0341(4) 0.6597(8) 0.5050(5) 0.095 Uiso 1 calc R .
C75 C 0.0653(4) 0.7098(7) 0.4261(5) 0.075(3) Uani 1 d . .
H75 H 0.0702(4) 0.6506(7) 0.4073(5) 0.091 Uiso 1 calc R .
C76 C 0.0798(4) 0.7887(7) 0.3961(4) 0.059(2) Uani 1 d . .
H76 H 0.0957(4) 0.7830(7) 0.3577(4) 0.071 Uiso 1 calc R .
C81 C 0.1465(4) 1.0669(5) 0.4351(4) 0.047(2) Uani 1 d . .
C82 C 0.1437(4) 1.0898(7) 0.5021(5) 0.072(3) Uani 1 d . .
H82 H 0.1112(4) 1.0619(7) 0.5175(5) 0.087 Uiso 1 calc R .
C83 C 0.1862(6) 1.1508(8) 0.5450(5) 0.095(3) Uani 1 d . .
H83 H 0.1830(6) 1.1649(8) 0.5899(5) 0.114 Uiso 1 calc R .
C84 C 0.2350(5) 1.1937(7) 0.5245(5) 0.087(3) Uani 1 d . .
H84 H 0.2648(5) 1.2366(7) 0.5546(5) 0.104 Uiso 1 calc R .
C85 C 0.2381(5) 1.1718(7) 0.4603(6) 0.082(3) Uani 1 d . .
H85 H 0.2702(5) 1.2004(7) 0.4448(6) 0.099 Uiso 1 calc R .
C86 C 0.1956(4) 1.1089(6) 0.4171(4) 0.059(2) Uani 1 d . .
H86 H 0.2003(4) 1.0938(6) 0.3731(4) 0.070 Uiso 1 calc R .
C301 C 0.2623(5) 0.6269(8) 0.5385(5) 0.098(3) Uani 1 d . .
H30A H 0.2329(5) 0.6498(8) 0.5633(5) 0.118 Uiso 1 calc R .
H30B H 0.3058(5) 0.6551(8) 0.5610(5) 0.118 Uiso 1 calc R .
C302 C 0.2669(5) 0.5245(8) 0.5429(5) 0.097(3) Uani 1 d . .
H30C H 0.2338(5) 0.4984(8) 0.5615(5) 0.117 Uiso 1 calc R .
H30D H 0.3107(5) 0.5047(8) 0.5739(5) 0.117 Uiso 1 calc R .
C303 C 0.2546(4) 0.4925(7) 0.4675(5) 0.084(3) Uani 1 d . .
H30E H 0.2304(4) 0.4327(7) 0.4580(5) 0.100 Uiso 1 calc R .
H30F H 0.2960(4) 0.4848(7) 0.4580(5) 0.100 Uiso 1 calc R .
C304 C 0.2138(4) 0.5712(7) 0.4233(5) 0.075(3) Uani 1 d . .
H30G H 0.2209(4) 0.5766(7) 0.3774(5) 0.089 Uiso 1 calc R .
H30H H 0.1668(4) 0.5613(7) 0.4148(5) 0.089 Uiso 1 calc R .
C401 C 0.2107(4) 0.8397(8) 0.5636(5) 0.091(3) Uani 1 d . .
H40A H 0.1910(4) 0.7775(8) 0.5640(5) 0.109 Uiso 1 calc R .
H40B H 0.1754(4) 0.8864(8) 0.5469(5) 0.109 Uiso 1 calc R .
C402 C 0.2545(5) 0.8638(8) 0.6337(5) 0.093(3) Uani 1 d . .
H40C H 0.2699(5) 0.8068(8) 0.6622(5) 0.112 Uiso 1 calc R .
H40D H 0.2321(5) 0.9042(8) 0.6583(5) 0.112 Uiso 1 calc R .
C403 C 0.3099(6) 0.9139(8) 0.6229(5) 0.110(4) Uani 1 d . .
H40E H 0.3515(6) 0.8814(8) 0.6473(5) 0.132 Uiso 1 calc R .
H40F H 0.3128(6) 0.9786(8) 0.6409(5) 0.132 Uiso 1 calc R .
C404 C 0.2953(4) 0.9132(7) 0.5447(4) 0.078(3) Uani 1 d . .
H40G H 0.2760(4) 0.9734(7) 0.5238(4) 0.093 Uiso 1 calc R .
H40H H 0.3354(4) 0.9021(7) 0.5331(4) 0.093 Uiso 1 calc R .
C1 C 1.1460(12) 0.3426(10) 0.6840(10) 0.310(16) Uani 1 d . .
H1A H 1.1522(12) 0.3872(10) 0.7233(10) 0.372 Uiso 1 calc R .
H1B H 1.1105(12) 0.3682(10) 0.6433(10) 0.372 Uiso 1 calc R .
C2 C 0.9144(6) -0.3406(8) 0.5795(7) 0.130(4) Uani 1 d . .
H2A H 0.9570(6) -0.3083(8) 0.5946(7) 0.156 Uiso 1 calc R .
H2B H 0.8807(6) -0.2947(8) 0.5541(7) 0.156 Uiso 1 calc R .
C3 C 0.4333(7) 0.1293(9) 0.6503(10) 0.192(8) Uani 1 d . .
H3A H 0.3970(7) 0.1333(9) 0.6049(10) 0.231 Uiso 1 calc R .
H3B H 0.4587(7) 0.1875(9) 0.6544(10) 0.231 Uiso 1 calc R .
C4 C 0.6454(4) -0.0077(6) 0.6207(4) 0.067(3) Uani 1 d . .
H4A H 0.6869(4) 0.0141(6) 0.6159(4) 0.081 Uiso 1 calc R .
H4B H 0.6270(4) 0.0441(6) 0.6404(4) 0.081 Uiso 1 calc R .
Cl11 Cl 1.1182(2) 0.2502(3) 0.7062(3) 0.194(2) Uani 1 d . .
Cl12 Cl 1.2117(2) 0.3484(3) 0.6629(2) 0.1557(14) Uani 1 d . .
Cl21 Cl 0.91593(15) -0.4325(3) 0.5211(2) 0.1305(12) Uani 1 d . .
Cl22 Cl 0.8985(2) -0.3781(3) 0.6521(2) 0.1422(13) Uani 1 d . .
Cl31 Cl 0.3988(3) 0.1352(3) 0.7135(2) 0.179(2) Uani 1 d . .
Cl32 Cl 0.4784(2) 0.0486(3) 0.6412(2) 0.1377(13) Uani 1 d . .
Cl41 Cl 0.59160(13) -0.0367(2) 0.53815(13) 0.0998(9) Uani 1 d . .
Cl42 Cl 0.6609(2) -0.1015(2) 0.67803(14) 0.1084(10) Uani 1 d . .
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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Cr1 O1 96.2(2) . . ?
O2 Cr1 O3 163.4(2) . . ?
O1 Cr1 O3 90.4(2) . . ?
O2 Cr1 O4 90.4(2) . . ?
O1 Cr1 O4 160.7(2) . . ?
O3 Cr1 O4 88.3(2) . . ?
C41 Si1 C13 114.6(3) . . ?
C41 Si1 C31 106.5(3) . . ?
C13 Si1 C31 107.6(3) . . ?
C41 Si1 C51 111.7(4) . . ?
C13 Si1 C51 111.8(3) . . ?
C31 Si1 C51 103.7(3) . . ?
C23 Si2 C81 111.6(4) . . ?
C23 Si2 C71 110.1(4) . . ?
C81 Si2 C71 113.3(4) . . ?
C23 Si2 C61 108.4(3) . . ?
C81 Si2 C61 106.4(4) . . ?
C71 Si2 C61 106.8(4) . . ?
C12 O1 Cr1 122.8(4) . . ?
C22 O2 Cr1 121.6(4) . . ?
C301 O3 C304 110.5(7) . . ?
C301 O3 Cr1 127.8(6) . . ?
C304 O3 Cr1 121.6(5) . . ?
C404 O4 C401 105.2(6) . . ?
C404 O4 Cr1 119.2(5) . . ?
C401 O4 Cr1 133.5(5) . . ?
C12 C11 C16 119.3(7) . . ?
C12 C11 C21 124.2(6) . . ?
C16 C11 C21 116.5(6) . . ?
O1 C12 C11 122.3(6) . . ?
O1 C12 C13 117.9(6) . . ?
C11 C12 C13 119.8(7) . . ?
C14 C13 C12 117.2(6) . . ?
C14 C13 Si1 121.9(5) . . ?
C12 C13 Si1 120.8(5) . . ?
C15 C14 C13 123.3(7) . . ?
C14 C15 C16 119.4(7) . . ?
C15 C16 C11 120.9(7) . . ?
C26 C21 C22 117.5(7) . . ?
C26 C21 C11 119.1(6) . . ?
C22 C21 C11 123.3(6) . . ?
O2 C22 C21 121.6(7) . . ?
O2 C22 C23 117.8(6) . . ?
C21 C22 C23 120.4(7) . . ?
C24 C23 C22 118.9(7) . . ?
C24 C23 Si2 121.4(6) . . ?
C22 C23 Si2 119.5(5) . . ?
C23 C24 C25 120.8(7) . . ?
C26 C25 C24 118.6(7) . . ?
C25 C26 C21 123.7(7) . . ?
C32 C31 C36 115.1(8) . . ?
C32 C31 Si1 123.5(7) . . ?
C36 C31 Si1 121.3(6) . . ?
C31 C32 C33 122.3(9) . . ?
C34 C33 C32 119.9(9) . . ?
C33 C34 C35 119.8(9) . . ?
C34 C35 C36 119.8(10) . . ?
C35 C36 C31 123.1(9) . . ?
C42 C41 C46 116.3(7) . . ?
C42 C41 Si1 124.5(7) . . ?
C46 C41 Si1 119.2(6) . . ?
C41 C42 C43 121.7(8) . . ?
C44 C43 C42 120.9(8) . . ?
C45 C44 C43 118.4(8) . . ?
C44 C45 C46 120.8(8) . . ?
C45 C46 C41 121.9(7) . . ?
C56 C51 C52 116.0(7) . . ?
C56 C51 Si1 123.2(6) . . ?
C52 C51 Si1 120.0(6) . . ?
C51 C52 C53 122.3(8) . . ?
C54 C53 C52 119.0(9) . . ?
C53 C54 C55 121.0(8) . . ?
C54 C55 C56 119.7(8) . . ?
C51 C56 C55 121.9(8) . . ?
C62 C61 C66 116.6(8) . . ?
C62 C61 Si2 120.7(7) . . ?
C66 C61 Si2 122.7(7) . . ?
C61 C62 C63 122.1(8) . . ?
C64 C63 C62 119.3(9) . . ?
C65 C64 C63 119.7(9) . . ?
C64 C65 C66 121.6(9) . . ?
C65 C66 C61 120.6(9) . . ?
C76 C71 C72 116.0(8) . . ?
C76 C71 Si2 120.8(6) . . ?
C72 C71 Si2 123.2(7) . . ?
C73 C72 C71 123.0(9) . . ?
C74 C73 C72 120.4(9) . . ?
C73 C74 C75 117.7(9) . . ?
C76 C75 C74 121.3(9) . . ?
C75 C76 C71 121.6(8) . . ?
C86 C81 C82 115.9(7) . . ?
C86 C81 Si2 122.2(6) . . ?
C82 C81 Si2 121.9(7) . . ?
C83 C82 C81 121.3(9) . . ?
C82 C83 C84 121.3(9) . . ?
C85 C84 C83 117.6(9) . . ?
C84 C85 C86 121.3(9) . . ?
C85 C86 C81 122.6(8) . . ?
O3 C301 C302 107.9(9) . . ?
C301 C302 C303 104.8(8) . . ?
C302 C303 C304 103.5(8) . . ?
O3 C304 C303 103.1(7) . . ?
O4 C401 C402 105.6(7) . . ?
C401 C402 C403 106.0(8) . . ?
C402 C403 C404 104.7(8) . . ?
O4 C404 C403 105.0(8) . . ?
Cl11 C1 Cl12 124.7(8) . . ?
Cl22 C2 Cl21 112.9(7) . . ?
Cl32 C3 Cl31 125.6(9) . . ?
Cl42 C4 Cl41 111.8(5) . . ?
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 O2 1.933(5) . ?
Cr1 O1 1.944(5) . ?
Cr1 O3 2.053(6) . ?
Cr1 O4 2.069(5) . ?
Si1 C41 1.858(8) . ?
Si1 C13 1.858(7) . ?
Si1 C31 1.875(8) . ?
Si1 C51 1.878(8) . ?
Si2 C23 1.863(7) . ?
Si2 C81 1.871(8) . ?
Si2 C71 1.885(8) . ?
Si2 C61 1.886(8) . ?
O1 C12 1.336(8) . ?
O2 C22 1.341(8) . ?
O3 C301 1.423(10) . ?
O3 C304 1.430(9) . ?
O4 C404 1.421(9) . ?
O4 C401 1.428(9) . ?
C11 C12 1.399(9) . ?
C11 C16 1.413(9) . ?
C11 C21 1.498(9) . ?
C12 C13 1.430(9) . ?
C13 C14 1.406(9) . ?
C14 C15 1.349(9) . ?
C15 C16 1.381(9) . ?
C21 C26 1.391(9) . ?
C21 C22 1.396(9) . ?
C22 C23 1.422(9) . ?
C23 C24 1.393(9) . ?
C24 C25 1.393(10) . ?
C25 C26 1.363(9) . ?
C31 C32 1.356(10) . ?
C31 C36 1.412(11) . ?
C32 C33 1.419(12) . ?
C33 C34 1.358(13) . ?
C34 C35 1.359(13) . ?
C35 C36 1.374(11) . ?
C41 C42 1.366(10) . ?
C41 C46 1.406(10) . ?
C42 C43 1.386(11) . ?
C43 C44 1.372(11) . ?
C44 C45 1.365(11) . ?
C45 C46 1.366(11) . ?
C51 C56 1.370(10) . ?
C51 C52 1.381(10) . ?
C52 C53 1.391(11) . ?
C53 C54 1.340(11) . ?
C54 C55 1.348(11) . ?
C55 C56 1.386(10) . ?
C61 C62 1.376(10) . ?
C61 C66 1.391(10) . ?
C62 C63 1.386(11) . ?
C63 C64 1.361(12) . ?
C64 C65 1.342(12) . ?
C65 C66 1.370(11) . ?
C71 C76 1.382(10) . ?
C71 C72 1.385(10) . ?
C72 C73 1.372(12) . ?
C73 C74 1.363(12) . ?
C74 C75 1.396(12) . ?
C75 C76 1.367(11) . ?
C81 C86 1.376(10) . ?
C81 C82 1.409(11) . ?
C82 C83 1.355(12) . ?
C83 C84 1.404(13) . ?
C84 C85 1.353(12) . ?
C85 C86 1.372(11) . ?
C301 C302 1.472(13) . ?
C302 C303 1.519(12) . ?
C303 C304 1.525(11) . ?
C401 C402 1.455(11) . ?
C402 C403 1.482(12) . ?
C403 C404 1.497(11) . ?
C1 Cl11 1.58(2) . ?
C1 Cl12 1.63(2) . ?
C2 Cl22 1.699(12) . ?
C2 Cl21 1.774(12) . ?
C3 Cl32 1.568(13) . ?
C3 Cl31 1.68(2) . ?
C4 Cl42 1.730(8) . ?
C4 Cl41 1.733(8) . ?
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
O2 Cr1 O1 C12 38.5(5) . . . . ?
O3 Cr1 O1 C12 -156.7(5) . . . . ?
O4 Cr1 O1 C12 -70.8(9) . . . . ?
O1 Cr1 O2 C22 47.0(5) . . . . ?
O3 Cr1 O2 C22 -65.8(10) . . . . ?
O4 Cr1 O2 C22 -151.2(5) . . . . ?
O2 Cr1 O3 C301 -107.3(10) . . . . ?
O1 Cr1 O3 C301 139.1(7) . . . . ?
O4 Cr1 O3 C301 -21.6(7) . . . . ?
O2 Cr1 O3 C304 78.0(10) . . . . ?
O1 Cr1 O3 C304 -35.6(6) . . . . ?
O4 Cr1 O3 C304 163.6(6) . . . . ?
O2 Cr1 O4 C404 -59.0(6) . . . . ?
O1 Cr1 O4 C404 51.3(10) . . . . ?
O3 Cr1 O4 C404 137.5(6) . . . . ?
O2 Cr1 O4 C401 101.8(8) . . . . ?
O1 Cr1 O4 C401 -148.0(8) . . . . ?
O3 Cr1 O4 C401 -61.7(8) . . . . ?
Cr1 O1 C12 C11 -66.4(7) . . . . ?
Cr1 O1 C12 C13 114.6(6) . . . . ?
C16 C11 C12 O1 -178.9(6) . . . . ?
C21 C11 C12 O1 0.9(10) . . . . ?
C16 C11 C12 C13 0.1(10) . . . . ?
C21 C11 C12 C13 179.9(6) . . . . ?
O1 C12 C13 C14 178.7(6) . . . . ?
C11 C12 C13 C14 -0.4(10) . . . . ?
O1 C12 C13 Si1 -3.7(9) . . . . ?
C11 C12 C13 Si1 177.3(5) . . . . ?
C41 Si1 C13 C14 -117.5(6) . . . . ?
C31 Si1 C13 C14 0.8(7) . . . . ?
C51 Si1 C13 C14 114.1(6) . . . . ?
C41 Si1 C13 C12 65.0(6) . . . . ?
C31 Si1 C13 C12 -176.7(6) . . . . ?
C51 Si1 C13 C12 -63.4(6) . . . . ?
C12 C13 C14 C15 1.0(11) . . . . ?
Si1 C13 C14 C15 -176.7(6) . . . . ?
C13 C14 C15 C16 -1.3(11) . . . . ?
C14 C15 C16 C11 1.0(10) . . . . ?
C12 C11 C16 C15 -0.4(10) . . . . ?
C21 C11 C16 C15 179.8(6) . . . . ?
C12 C11 C21 C26 -130.1(7) . . . . ?
C16 C11 C21 C26 49.7(9) . . . . ?
C12 C11 C21 C22 53.7(10) . . . . ?
C16 C11 C21 C22 -126.6(7) . . . . ?
Cr1 O2 C22 C21 -68.7(8) . . . . ?
Cr1 O2 C22 C23 115.2(6) . . . . ?
C26 C21 C22 O2 -178.7(6) . . . . ?
C11 C21 C22 O2 -2.4(11) . . . . ?
C26 C21 C22 C23 -2.8(10) . . . . ?
C11 C21 C22 C23 173.5(7) . . . . ?
O2 C22 C23 C24 179.3(6) . . . . ?
C21 C22 C23 C24 3.3(11) . . . . ?
O2 C22 C23 Si2 -5.7(9) . . . . ?
C21 C22 C23 Si2 178.3(5) . . . . ?
C81 Si2 C23 C24 -127.0(6) . . . . ?
C71 Si2 C23 C24 106.3(6) . . . . ?
C61 Si2 C23 C24 -10.2(7) . . . . ?
C81 Si2 C23 C22 58.1(7) . . . . ?
C71 Si2 C23 C22 -68.6(6) . . . . ?
C61 Si2 C23 C22 174.9(6) . . . . ?
C22 C23 C24 C25 -1.3(11) . . . . ?
Si2 C23 C24 C25 -176.2(6) . . . . ?
C23 C24 C25 C26 -1.2(12) . . . . ?
C24 C25 C26 C21 1.7(12) . . . . ?
C22 C21 C26 C25 0.3(11) . . . . ?
C11 C21 C26 C25 -176.1(7) . . . . ?
C41 Si1 C31 C32 -123.1(7) . . . . ?
C13 Si1 C31 C32 113.5(7) . . . . ?
C51 Si1 C31 C32 -5.1(8) . . . . ?
C41 Si1 C31 C36 57.5(7) . . . . ?
C13 Si1 C31 C36 -65.9(7) . . . . ?
C51 Si1 C31 C36 175.5(7) . . . . ?
C36 C31 C32 C33 2.0(12) . . . . ?
Si1 C31 C32 C33 -177.4(7) . . . . ?
C31 C32 C33 C34 1.1(15) . . . . ?
C32 C33 C34 C35 -2.6(15) . . . . ?
C33 C34 C35 C36 0.9(15) . . . . ?
C34 C35 C36 C31 2.5(14) . . . . ?
C32 C31 C36 C35 -3.8(12) . . . . ?
Si1 C31 C36 C35 175.6(7) . . . . ?
C13 Si1 C41 C42 -15.2(8) . . . . ?
C31 Si1 C41 C42 -134.1(7) . . . . ?
C51 Si1 C41 C42 113.2(7) . . . . ?
C13 Si1 C41 C46 164.4(5) . . . . ?
C31 Si1 C41 C46 45.5(7) . . . . ?
C51 Si1 C41 C46 -67.1(6) . . . . ?
C46 C41 C42 C43 0.8(11) . . . . ?
Si1 C41 C42 C43 -179.6(6) . . . . ?
C41 C42 C43 C44 0.5(13) . . . . ?
C42 C43 C44 C45 -1.0(13) . . . . ?
C43 C44 C45 C46 0.2(13) . . . . ?
C44 C45 C46 C41 1.2(12) . . . . ?
C42 C41 C46 C45 -1.6(11) . . . . ?
Si1 C41 C46 C45 178.7(6) . . . . ?
C41 Si1 C51 C56 29.1(7) . . . . ?
C13 Si1 C51 C56 159.0(6) . . . . ?
C31 Si1 C51 C56 -85.3(7) . . . . ?
C41 Si1 C51 C52 -162.0(6) . . . . ?
C13 Si1 C51 C52 -32.1(7) . . . . ?
C31 Si1 C51 C52 83.6(7) . . . . ?
C56 C51 C52 C53 -0.1(12) . . . . ?
Si1 C51 C52 C53 -169.8(7) . . . . ?
C51 C52 C53 C54 0.8(14) . . . . ?
C52 C53 C54 C55 -1.1(14) . . . . ?
C53 C54 C55 C56 0.8(14) . . . . ?
C52 C51 C56 C55 -0.2(11) . . . . ?
Si1 C51 C56 C55 169.1(6) . . . . ?
C54 C55 C56 C51 -0.1(12) . . . . ?
C23 Si2 C61 C62 -73.8(7) . . . . ?
C81 Si2 C61 C62 46.4(7) . . . . ?
C71 Si2 C61 C62 167.7(6) . . . . ?
C23 Si2 C61 C66 104.2(7) . . . . ?
C81 Si2 C61 C66 -135.7(7) . . . . ?
C71 Si2 C61 C66 -14.4(8) . . . . ?
C66 C61 C62 C63 -0.4(11) . . . . ?
Si2 C61 C62 C63 177.6(6) . . . . ?
C61 C62 C63 C64 0.5(12) . . . . ?
C62 C63 C64 C65 0.9(14) . . . . ?
C63 C64 C65 C66 -2.4(16) . . . . ?
C64 C65 C66 C61 2.5(15) . . . . ?
C62 C61 C66 C65 -1.0(12) . . . . ?
Si2 C61 C66 C65 -179.0(7) . . . . ?
C23 Si2 C71 C76 -0.4(7) . . . . ?
C81 Si2 C71 C76 -126.1(6) . . . . ?
C61 Si2 C71 C76 117.1(6) . . . . ?
C23 Si2 C71 C72 -177.0(6) . . . . ?
C81 Si2 C71 C72 57.3(7) . . . . ?
C61 Si2 C71 C72 -59.5(7) . . . . ?
C76 C71 C72 C73 0.5(12) . . . . ?
Si2 C71 C72 C73 177.3(7) . . . . ?
C71 C72 C73 C74 -1.1(15) . . . . ?
C72 C73 C74 C75 0.4(14) . . . . ?
C73 C74 C75 C76 1.0(14) . . . . ?
C74 C75 C76 C71 -1.6(13) . . . . ?
C72 C71 C76 C75 0.9(11) . . . . ?
Si2 C71 C76 C75 -176.0(6) . . . . ?
C23 Si2 C81 C86 10.7(7) . . . . ?
C71 Si2 C81 C86 135.6(6) . . . . ?
C61 Si2 C81 C86 -107.4(7) . . . . ?
C23 Si2 C81 C82 -169.3(6) . . . . ?
C71 Si2 C81 C82 -44.4(7) . . . . ?
C61 Si2 C81 C82 72.7(7) . . . . ?
C86 C81 C82 C83 1.1(13) . . . . ?
Si2 C81 C82 C83 -178.9(7) . . . . ?
C81 C82 C83 C84 0.0(15) . . . . ?
C82 C83 C84 C85 -0.1(16) . . . . ?
C83 C84 C85 C86 -0.9(15) . . . . ?
C84 C85 C86 C81 2.1(14) . . . . ?
C82 C81 C86 C85 -2.2(12) . . . . ?
Si2 C81 C86 C85 177.9(7) . . . . ?
C304 O3 C301 C302 11.1(11) . . . . ?
Cr1 O3 C301 C302 -164.1(6) . . . . ?
O3 C301 C302 C303 10.0(11) . . . . ?
C301 C302 C303 C304 -25.6(10) . . . . ?
C301 O3 C304 C303 -27.1(9) . . . . ?
Cr1 O3 C304 C303 148.5(5) . . . . ?
C302 C303 C304 O3 31.8(9) . . . . ?
C404 O4 C401 C402 -36.7(10) . . . . ?
Cr1 O4 C401 C402 160.6(6) . . . . ?
O4 C401 C402 C403 23.1(12) . . . . ?
C401 C402 C403 C404 -1.6(12) . . . . ?
C401 O4 C404 C403 35.3(9) . . . . ?
Cr1 O4 C404 C403 -159.1(6) . . . . ?
C402 C403 C404 O4 -20.4(11) . . . . ?
