#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:09:42 +0100 (jue 24 de mar de 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000192.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_7000192
loop_
_publ_author_name
'Jie, Suyun'
'Pattacini, Roberto'
'Rogez, Guillaume'
'Loose, Claudia'
'Kortus, Jens'
'Braunstein, Pierre'
_publ_section_title
;
 Synthesis, structure, magnetic and catalytic properties of new
 dinuclear chromium(iii) complexes with oxazoline alcoholate ligands
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              97
_journal_page_last               105
_journal_paper_doi               10.1039/b809814j
_journal_year                    2009
_chemical_formula_moiety         'C16 H32 Cl4 Cr2 N2 O6, (C4 H8 O)'
_chemical_formula_sum            'C20 H40 Cl4 Cr2 N2 O7'
_chemical_formula_weight         666.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.425(2)
_cell_angle_beta                 102.112(3)
_cell_angle_gamma                109.096(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3470(4)
_cell_length_b                   10.8770(4)
_cell_length_c                   14.7240(7)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1488.96(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 version2.0'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12878
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.080
_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     340
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.2512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                4481
_reflns_number_total             6718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809814j.txt
_cod_data_source_block           Complex8
_cod_database_code               7000192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.44193(5) 0.52590(5) 0.40206(3) 0.02982(14) Uani 1 1 d . . .
N1A N 0.5798(3) 0.5965(2) 0.32389(17) 0.0337(6) Uani 1 1 d . . .
O1A O 0.61960(19) 0.53364(19) 0.48747(13) 0.0305(5) Uani 1 1 d . . .
O2A O 0.8045(2) 0.6504(2) 0.31892(17) 0.0503(6) Uani 1 1 d . . .
O3WA O 0.4946(3) 0.7185(2) 0.47301(18) 0.0395(5) Uani 1 1 d D . .
Cl1A Cl 0.24017(9) 0.53505(9) 0.30879(6) 0.0500(2) Uani 1 1 d . . .
Cl2A Cl 0.38951(9) 0.30524(8) 0.32032(6) 0.0449(2) Uani 1 1 d . . .
C1A C 0.7473(3) 0.5717(3) 0.4582(2) 0.0341(7) Uani 1 1 d . . .
C2A C 0.7061(3) 0.6079(3) 0.3641(2) 0.0349(7) Uani 1 1 d . . .
C3A C 0.7344(4) 0.6748(4) 0.2316(3) 0.0523(10) Uani 1 1 d . . .
H3A1 H 0.7433 0.6205 0.1766 0.063 Uiso 1 1 calc R . .
H3A2 H 0.7759 0.7683 0.2304 0.063 Uiso 1 1 calc R . .
C4A C 0.5762(4) 0.6366(3) 0.2306(2) 0.0406(8) Uani 1 1 d . . .
C6A C 0.8632(4) 0.6916(4) 0.5317(3) 0.0536(10) Uani 1 1 d . . .
H6A1 H 0.8294 0.7634 0.5414 0.080 Uiso 1 1 calc R . .
H6A2 H 0.9461 0.7202 0.5089 0.080 Uiso 1 1 calc R . .
H6A3 H 0.8871 0.6665 0.5910 0.080 Uiso 1 1 calc R . .
C7A C 0.4790(4) 0.5170(4) 0.1489(2) 0.0627(12) Uani 1 1 d . . .
H7A1 H 0.5086 0.4427 0.1535 0.094 Uiso 1 1 calc R . .
H7A2 H 0.4846 0.5401 0.0889 0.094 Uiso 1 1 calc R . .
H7A3 H 0.3828 0.4930 0.1527 0.094 Uiso 1 1 calc R . .
C8A C 0.5287(4) 0.7536(4) 0.2297(3) 0.0578(10) Uani 1 1 d . . .
H8A1 H 0.4333 0.7277 0.2353 0.087 Uiso 1 1 calc R . .
H8A2 H 0.5318 0.7809 0.1708 0.087 Uiso 1 1 calc R . .
H8A3 H 0.5909 0.8266 0.2823 0.087 Uiso 1 1 calc R . .
C5A C 0.7956(4) 0.4541(4) 0.4420(3) 0.0505(9) Uani 1 1 d . . .
H5A1 H 0.8196 0.4291 0.5013 0.076 Uiso 1 1 calc R . .
H5A2 H 0.8775 0.4794 0.4179 0.076 Uiso 1 1 calc R . .
H5A3 H 0.7201 0.3797 0.3966 0.076 Uiso 1 1 calc R . .
Cr1B Cr 0.93748(5) 0.03933(5) 0.08111(3) 0.02997(14) Uani 1 1 d . . .
N1B N 0.8187(3) 0.1559(2) 0.06313(17) 0.0336(6) Uani 1 1 d . . .
O1B O 0.9418(2) 0.05989(19) -0.04885(13) 0.0298(5) Uani 1 1 d . . .
O2B O 0.7280(3) 0.2581(3) -0.03925(17) 0.0529(6) Uani 1 1 d . . .
O3WB O 1.1150(2) 0.2120(2) 0.12691(16) 0.0378(5) Uani 1 1 d D . .
Cl1B Cl 0.95238(9) 0.03673(9) 0.23810(6) 0.0460(2) Uani 1 1 d . . .
Cl2B Cl 0.73140(8) -0.15546(8) 0.02525(6) 0.0435(2) Uani 1 1 d . . .
C1B C 0.8620(3) 0.1298(3) -0.0949(2) 0.0335(7) Uani 1 1 d . . .
C2B C 0.8026(3) 0.1817(3) -0.0188(2) 0.0359(7) Uani 1 1 d . . .
C3B C 0.6795(4) 0.2870(4) 0.0441(3) 0.0610(11) Uani 1 1 d . . .
H3B1 H 0.5767 0.2466 0.0287 0.073 Uiso 1 1 calc R . .
H3B2 H 0.7085 0.3828 0.0673 0.073 Uiso 1 1 calc R . .
C4B C 0.7490(3) 0.2272(4) 0.1196(2) 0.0439(8) Uani 1 1 d . . .
C5B C 0.9594(4) 0.2476(4) -0.1234(3) 0.0523(9) Uani 1 1 d . . .
H5B1 H 1.0353 0.3039 -0.0683 0.078 Uiso 1 1 calc R . .
H5B2 H 0.9059 0.2981 -0.1488 0.078 Uiso 1 1 calc R . .
H5B3 H 0.9985 0.2149 -0.1710 0.078 Uiso 1 1 calc R . .
C6B C 0.7400(4) 0.0346(4) -0.1783(2) 0.0471(9) Uani 1 1 d . . .
H6B1 H 0.7772 -0.0001 -0.2263 0.071 Uiso 1 1 calc R . .
H6B2 H 0.6828 0.0814 -0.2048 0.071 Uiso 1 1 calc R . .
H6B3 H 0.6828 -0.0380 -0.1566 0.071 Uiso 1 1 calc R . .
C7B C 0.8618(4) 0.3359(4) 0.2009(3) 0.0704(13) Uani 1 1 d . . .
H7B1 H 0.9041 0.2958 0.2466 0.106 Uiso 1 1 calc R . .
H7B2 H 0.8191 0.3903 0.2312 0.106 Uiso 1 1 calc R . .
H7B3 H 0.9337 0.3904 0.1764 0.106 Uiso 1 1 calc R . .
C8B C 0.6396(4) 0.1288(5) 0.1540(3) 0.0724(13) Uani 1 1 d . . .
H8B1 H 0.5709 0.0615 0.1002 0.109 Uiso 1 1 calc R . .
H8B2 H 0.5925 0.1752 0.1873 0.109 Uiso 1 1 calc R . .
H8B3 H 0.6860 0.0873 0.1963 0.109 Uiso 1 1 calc R . .
H1W H 1.163(4) 0.243(3) 0.1831(15) 0.060(12) Uiso 1 1 d D . .
H2W H 1.165(4) 0.213(4) 0.089(2) 0.070(14) Uiso 1 1 d D . .
H3W H 0.539(4) 0.734(4) 0.5296(16) 0.074(15) Uiso 1 1 d D . .
H4W H 0.420(3) 0.737(4) 0.465(3) 0.068(14) Uiso 1 1 d D . .
O4 O 0.3140(4) 0.8417(4) 0.4811(2) 0.0949(11) Uani 1 1 d . . .
C9 C 0.2151(8) 0.8481(7) 0.4052(4) 0.136(3) Uani 1 1 d . . .
H9A H 0.1394 0.7608 0.3794 0.163 Uiso 1 1 calc R . .
H9B H 0.2598 0.8717 0.3552 0.163 Uiso 1 1 calc R . .
C10 C 0.1573(6) 0.9427(5) 0.4327(3) 0.0817(14) Uani 1 1 d . . .
H10A H 0.0543 0.9025 0.4145 0.098 Uiso 1 1 calc R . .
H10B H 0.1855 1.0170 0.4026 0.098 Uiso 1 1 calc R . .
C11 C 0.2147(5) 0.9892(4) 0.5387(3) 0.0653(12) Uani 1 1 d . . .
H11A H 0.2635 1.0856 0.5573 0.078 Uiso 1 1 calc R . .
H11B H 0.1386 0.9642 0.5693 0.078 Uiso 1 1 calc R . .
C12 C 0.3145(7) 0.9217(5) 0.5651(3) 0.0996(19) Uani 1 1 d . . .
H12A H 0.4094 0.9874 0.5962 0.120 Uiso 1 1 calc R . .
H12B H 0.2851 0.8669 0.6089 0.120 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1A Cr1A O1A 77.16(9) . 2_666 ?
O1A Cr1A O3WA 86.11(10) . . ?
O1A Cr1A O3WA 88.58(9) 2_666 . ?
O1A Cr1A N1A 80.28(9) . . ?
O1A Cr1A N1A 157.39(10) 2_666 . ?
O3WA Cr1A N1A 88.30(10) . . ?
O1A Cr1A Cl1A 175.25(7) . . ?
O1A Cr1A Cl1A 102.92(6) 2_666 . ?
O3WA Cr1A Cl1A 89.14(8) . . ?
N1A Cr1A Cl1A 99.42(8) . . ?
O1A Cr1A Cl2A 92.35(6) . . ?
O1A Cr1A Cl2A 92.34(6) 2_666 . ?
O3WA Cr1A Cl2A 177.99(8) . . ?
N1A Cr1A Cl2A 90.17(7) . . ?
Cl1A Cr1A Cl2A 92.39(4) . . ?
C2A N1A C4A 109.1(3) . . ?
C2A N1A Cr1A 112.2(2) . . ?
C4A N1A Cr1A 138.7(2) . . ?
C1A O1A Cr1A 119.56(17) . . ?
C1A O1A Cr1A 137.57(18) . 2_666 ?
Cr1A O1A Cr1A 102.84(9) . 2_666 ?
C2A O2A C3A 106.6(3) . . ?
Cr1A O3WA H3W 112(3) . . ?
Cr1A O3WA H4W 109(3) . . ?
H3W O3WA H4W 114(4) . . ?
O1A C1A C2A 104.5(2) . . ?
O1A C1A C5A 110.5(2) . . ?
C2A C1A C5A 109.0(3) . . ?
O1A C1A C6A 110.4(3) . . ?
C2A C1A C6A 110.9(3) . . ?
C5A C1A C6A 111.3(3) . . ?
N1A C2A O2A 117.7(3) . . ?
N1A C2A C1A 123.3(3) . . ?
O2A C2A C1A 119.0(3) . . ?
O2A C3A C4A 106.1(3) . . ?
O2A C3A H3A1 110.5 . . ?
C4A C3A H3A1 110.5 . . ?
O2A C3A H3A2 110.5 . . ?
C4A C3A H3A2 110.5 . . ?
H3A1 C3A H3A2 108.7 . . ?
N1A C4A C8A 110.6(3) . . ?
N1A C4A C7A 109.6(3) . . ?
C8A C4A C7A 111.4(3) . . ?
N1A C4A C3A 100.6(3) . . ?
C8A C4A C3A 112.3(3) . . ?
C7A C4A C3A 111.8(3) . . ?
C1A C6A H6A1 109.5 . . ?
C1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C4A C8A H8A1 109.5 . . ?
C4A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C4A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C1A C5A H5A1 109.5 . . ?
C1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O1B Cr1B O1B 77.16(9) . 2_755 ?
O1B Cr1B N1B 80.25(9) . . ?
O1B Cr1B N1B 157.35(9) 2_755 . ?
O1B Cr1B O3WB 85.94(9) . . ?
O1B Cr1B O3WB 88.99(9) 2_755 . ?
N1B Cr1B O3WB 87.78(10) . . ?
O1B Cr1B Cl1B 173.91(6) . . ?
O1B Cr1B Cl1B 103.19(6) 2_755 . ?
N1B Cr1B Cl1B 99.09(8) . . ?
O3WB Cr1B Cl1B 87.98(7) . . ?
O1B Cr1B Cl2B 92.77(6) . . ?
O1B Cr1B Cl2B 91.82(6) 2_755 . ?
N1B Cr1B Cl2B 90.90(7) . . ?
O3WB Cr1B Cl2B 178.30(8) . . ?
Cl1B Cr1B Cl2B 93.29(3) . . ?
C2B N1B C4B 108.7(3) . . ?
C2B N1B Cr1B 112.1(2) . . ?
C4B N1B Cr1B 139.1(2) . . ?
C1B O1B Cr1B 119.61(17) . . ?
C1B O1B Cr1B 137.49(17) . 2_755 ?
Cr1B O1B Cr1B 102.84(9) . 2_755 ?
C2B O2B C3B 105.8(3) . . ?
Cr1B O3WB H1W 124(3) . . ?
Cr1B O3WB H2W 109(3) . . ?
H1W O3WB H2W 113(4) . . ?
O1B C1B C2B 103.9(2) . . ?
O1B C1B C6B 110.6(3) . . ?
C2B C1B C6B 109.1(3) . . ?
O1B C1B C5B 110.6(3) . . ?
C2B C1B C5B 109.3(3) . . ?
C6B C1B C5B 112.9(3) . . ?
N1B C2B O2B 118.1(3) . . ?
N1B C2B C1B 123.9(3) . . ?
O2B C2B C1B 118.1(3) . . ?
O2B C3B C4B 106.0(3) . . ?
O2B C3B H3B1 110.5 . . ?
C4B C3B H3B1 110.5 . . ?
O2B C3B H3B2 110.5 . . ?
C4B C3B H3B2 110.5 . . ?
H3B1 C3B H3B2 108.7 . . ?
N1B C4B C7B 109.4(3) . . ?
N1B C4B C8B 110.4(3) . . ?
C7B C4B C8B 112.4(3) . . ?
N1B C4B C3B 101.0(3) . . ?
C7B C4B C3B 111.2(3) . . ?
C8B C4B C3B 111.9(3) . . ?
C1B C5B H5B1 109.5 . . ?
C1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C1B C6B H6B1 109.5 . . ?
C1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C4B C8B H8B1 109.5 . . ?
C4B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C4B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C9 O4 C12 109.3(4) . . ?
O4 C9 C10 111.3(4) . . ?
O4 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
O4 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 106.0(4) . . ?
C9 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 C10 105.1(4) . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
O4 C12 C11 107.8(4) . . ?
O4 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
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
Cr1A O1A 1.966(2) . ?
Cr1A O1A 1.9859(19) 2_666 ?
Cr1A O3WA 2.037(2) . ?
Cr1A N1A 2.044(2) . ?
Cr1A Cl1A 2.2862(10) . ?
Cr1A Cl2A 2.3519(9) . ?
N1A C2A 1.273(4) . ?
N1A C4A 1.498(4) . ?
O1A C1A 1.427(3) . ?
O1A Cr1A 1.9859(19) 2_666 ?
O2A C2A 1.326(4) . ?
O2A C3A 1.444(4) . ?
O3WA H3W 0.826(19) . ?
O3WA H4W 0.846(19) . ?
C1A C2A 1.510(4) . ?
C1A C5A 1.524(5) . ?
C1A C6A 1.525(4) . ?
C3A C4A 1.547(5) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C8A 1.507(5) . ?
C4A C7A 1.526(5) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
Cr1B O1B 1.9669(19) . ?
Cr1B O1B 1.983(2) 2_755 ?
Cr1B N1B 2.042(3) . ?
Cr1B O3WB 2.051(2) . ?
Cr1B Cl1B 2.2890(9) . ?
Cr1B Cl2B 2.3473(8) . ?
N1B C2B 1.267(4) . ?
N1B C4B 1.496(4) . ?
O1B C1B 1.430(4) . ?
O1B Cr1B 1.983(2) 2_755 ?
O2B C2B 1.332(4) . ?
O2B C3B 1.451(4) . ?
O3WB H1W 0.825(18) . ?
O3WB H2W 0.840(19) . ?
C1B C2B 1.511(4) . ?
C1B C6B 1.515(4) . ?
C1B C5B 1.524(4) . ?
C3B C4B 1.536(5) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C7B 1.513(5) . ?
C4B C8B 1.514(5) . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
O4 C9 1.376(6) . ?
O4 C12 1.402(5) . ?
C9 C10 1.401(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.492(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.472(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
