#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106398.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_7106398
loop_
_publ_author_name
'Marzio Rancan'
'Francesco Sedona'
'Marco Di Marino'
'Lidia Armelao'
'Mauro Sambi'
_publ_section_title
;
 Chromium wheels quasi-hexagonal 2D assembling by direct UHV sublimation
;
_journal_name_full               Chem.Commun.
_journal_page_first              5744
_journal_paper_doi               10.1039/c1cc10730e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C35 H72 Cr5 O20), 2(C7 H8)'
_chemical_formula_sum            'C84 H160 Cr10 O40'
_chemical_formula_weight         2330.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.1
(compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                117.67(1)
_cell_angle_beta                 102.63(1)
_cell_angle_gamma                94.05(1)
_cell_formula_units_Z            1
_cell_length_a                   9.914(5)
_cell_length_b                   17.909(5)
_cell_length_c                   18.644(5)
_cell_measurement_reflns_used    17335
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      26.5062
_cell_measurement_theta_min      3.0342
_cell_volume                     2803.4(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.1
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
1 omega -64.00 -37.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -15.0683 0.0000 -150.0000 27

2 omega 44.00 95.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 179.0000 90.0000 51

3 omega 35.00 96.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 179.0000 -90.0000 61

4 omega 42.00 81.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 90.0000 39

5 omega 35.00 84.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 179.0000 0.0000 49

6 omega -2.00 25.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -126.0000 -70.0000 27

7 omega 41.00 76.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -126.0000 -70.0000 35

8 omega -15.00 88.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 38.0000 -120.0000 103

9 omega 3.00 33.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 120.0000 30

10 omega 60.00 88.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 120.0000 28

11 omega -12.00 77.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 38.0000 -30.0000 89

12 omega -60.00 4.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -38.0000 150.0000 64

13 omega -19.00 87.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 77.0000 30.0000 106

14 omega 1.00 79.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 15.1464 -132.0000 123.0000 78
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0625086000
_diffrn_orient_matrix_UB_12      -0.0105621000
_diffrn_orient_matrix_UB_13      0.0166452000
_diffrn_orient_matrix_UB_21      0.0410801000
_diffrn_orient_matrix_UB_22      0.0338828000
_diffrn_orient_matrix_UB_23      -0.0002862000
_diffrn_orient_matrix_UB_31      -0.0017890000
_diffrn_orient_matrix_UB_32      0.0286883000
_diffrn_orient_matrix_UB_33      0.0416028000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31323
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_recrystallization_method 'from toluene solution'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     607
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0707P)²+1.6889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                7553
_reflns_number_total             9873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10730e.txt
_cod_data_source_block           exp_164_abs
_cod_original_cell_volume        2804(2)
_cod_database_code               7106398
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Cr1 Cr -0.15065(6) 0.25839(4) 0.18146(4) 0.02206(16) Uani 1 1 d U A .
Cr2 Cr -0.00142(6) 0.18731(4) 0.28474(4) 0.02187(16) Uani 1 1 d U . .
Cr3 Cr -0.14790(6) -0.04685(4) -0.27880(4) 0.02160(16) Uani 1 1 d U . .
Cr4 Cr -0.24391(6) 0.10995(4) -0.16965(4) 0.02101(16) Uani 1 1 d U A .
Cr5 Cr -0.24527(6) 0.22833(4) 0.00625(4) 0.02090(16) Uani 1 1 d U A .
O1 O -0.1467(3) 0.14712(15) 0.17757(15) 0.0223(5) Uani 1 1 d U . .
O2 O 0.0318(3) 0.28397(15) 0.26408(15) 0.0243(6) Uani 1 1 d U . .
O3 O -0.2476(3) 0.29605(17) 0.27169(16) 0.0282(6) Uani 1 1 d U . .
O4 O -0.1381(3) 0.24059(16) 0.34837(16) 0.0289(6) Uani 1 1 d U . .
O5 O -0.1392(3) -0.12679(15) -0.23503(15) 0.0216(5) Uani 1 1 d DU . .
O6 O 0.0342(3) -0.08120(15) -0.29104(15) 0.0235(6) Uani 1 1 d U . .
O7 O -0.1376(3) -0.24839(16) -0.39872(15) 0.0279(6) Uani 1 1 d U . .
O8 O -0.2478(3) -0.14189(16) -0.39449(16) 0.0270(6) Uani 1 1 d U . .
O9 O -0.0763(2) 0.05834(15) -0.16905(14) 0.0190(5) Uani 1 1 d U . .
O10 O -0.3244(3) -0.01110(15) -0.25619(15) 0.0241(6) Uani 1 1 d U . .
O11 O -0.1349(3) 0.02140(16) -0.33668(16) 0.0257(6) Uani 1 1 d U . .
O12 O -0.2078(3) 0.13952(16) -0.25515(15) 0.0251(6) Uani 1 1 d U . .
O13 O -0.2814(3) 0.10357(15) -0.07335(15) 0.0210(5) Uani 1 1 d U . .
O14 O -0.1538(3) 0.22470(15) -0.07723(15) 0.0251(6) Uani 1 1 d U . .
O15 O -0.4272(3) 0.14584(16) -0.19027(16) 0.0258(6) Uani 1 1 d U . .
O16 O -0.4284(3) 0.23521(16) -0.05781(16) 0.0250(6) Uani 1 1 d U . .
O17 O -0.0779(2) 0.22722(14) 0.08360(14) 0.0177(5) Uani 1 1 d DU . .
O18 O -0.3265(3) 0.22046(16) 0.09040(15) 0.0248(6) Uani 1 1 d U . .
O19 O -0.2040(3) 0.35625(16) 0.07059(16) 0.0252(6) Uani 1 1 d U . .
O20 O -0.1317(3) 0.37828(16) 0.20234(15) 0.0264(6) Uani 1 1 d U . .
C1 C -0.2598(9) 0.3135(5) 0.4742(4) 0.044(2) Uiso 0.608(7) 1 d PDU A 1
H1A H -0.3165 0.3404 0.5128 0.066 Uiso 0.608(7) 1 calc PR A 1
H1B H -0.1595 0.3371 0.5045 0.066 Uiso 0.608(7) 1 calc PR A 1
H1C H -0.2788 0.2512 0.4523 0.066 Uiso 0.608(7) 1 calc PR A 1
C1A C -0.3207(13) 0.2864(8) 0.4492(7) 0.043(3) Uiso 0.392(7) 1 d PDU A 2
H1AA H -0.2307 0.2753 0.4726 0.064 Uiso 0.392(7) 1 calc PR A 2
H1AB H -0.3875 0.2317 0.4111 0.064 Uiso 0.392(7) 1 calc PR A 2
H1AC H -0.3588 0.3225 0.4954 0.064 Uiso 0.392(7) 1 calc PR A 2
C2 C -0.4600(7) 0.2919(5) 0.3558(5) 0.058(2) Uiso 0.608(7) 1 d PDU A 1
H2A H -0.4767 0.2299 0.3356 0.087 Uiso 0.608(7) 1 calc PR A 1
H2B H -0.4893 0.3019 0.3078 0.087 Uiso 0.608(7) 1 calc PR A 1
H2C H -0.5146 0.3192 0.3956 0.087 Uiso 0.608(7) 1 calc PR A 1
C2A C -0.4247(11) 0.3634(9) 0.3751(10) 0.080(5) Uiso 0.392(7) 1 d PDU A 2
H2AA H -0.5024 0.3144 0.3361 0.121 Uiso 0.392(7) 1 calc PR A 2
H2AB H -0.4020 0.3952 0.3470 0.121 Uiso 0.392(7) 1 calc PR A 2
H2AC H -0.4528 0.4015 0.4251 0.121 Uiso 0.392(7) 1 calc PR A 2
C3 C -0.2762(10) 0.4248(4) 0.4291(6) 0.069(3) Uiso 0.608(7) 1 d PDU A 1
H3A H -0.3306 0.4526 0.4689 0.104 Uiso 0.608(7) 1 calc PR A 1
H3B H -0.3079 0.4325 0.3798 0.104 Uiso 0.608(7) 1 calc PR A 1
H3C H -0.1758 0.4508 0.4567 0.104 Uiso 0.608(7) 1 calc PR A 1
C3A C -0.1798(14) 0.4145(8) 0.4647(9) 0.095(6) Uiso 0.392(7) 1 d PDU A 2
H3AA H -0.2138 0.4525 0.5120 0.142 Uiso 0.392(7) 1 calc PR A 2
H3AB H -0.1575 0.4448 0.4352 0.142 Uiso 0.392(7) 1 calc PR A 2
H3AC H -0.0949 0.3976 0.4861 0.142 Uiso 0.392(7) 1 calc PR A 2
C4 C -0.2978(5) 0.3316(3) 0.4015(3) 0.0451(12) Uani 1 1 d DU . .
C5 C -0.2230(4) 0.2851(2) 0.3355(2) 0.0293(9) Uani 1 1 d U A .
C6 C -0.2220(4) -0.2167(2) -0.4325(2) 0.0262(8) Uani 1 1 d U A .
C7 C -0.3312(6) -0.3644(3) -0.5537(3) 0.0484(12) Uani 1 1 d U A .
H7A H -0.4022 -0.3711 -0.5268 0.073 Uiso 1 1 calc R . .
H7B H -0.2478 -0.3847 -0.5360 0.073 Uiso 1 1 calc R . .
H7C H -0.3704 -0.3982 -0.6153 0.073 Uiso 1 1 calc R . .
C8 C -0.1773(5) -0.2594(3) -0.5684(3) 0.0504(12) Uani 1 1 d U A .
H8A H -0.2173 -0.2898 -0.6299 0.076 Uiso 1 1 calc R . .
H8B H -0.0971 -0.2834 -0.5532 0.076 Uiso 1 1 calc R . .
H8C H -0.1454 -0.1981 -0.5482 0.076 Uiso 1 1 calc R . .
C9 C -0.2897(4) -0.2699(3) -0.5275(2) 0.0312(9) Uani 1 1 d U . .
C10 C -0.4163(5) -0.2364(3) -0.5549(3) 0.0459(12) Uani 1 1 d U A .
H10A H -0.4913 -0.2463 -0.5319 0.069 Uiso 1 1 calc R . .
H10B H -0.4506 -0.2666 -0.6167 0.069 Uiso 1 1 calc R . .
H10C H -0.3886 -0.1746 -0.5337 0.069 Uiso 1 1 calc R . .
C11 C -0.1707(4) 0.0929(2) -0.3196(2) 0.0237(8) Uani 1 1 d U A .
C12 C -0.1764(4) 0.1228(3) -0.3843(2) 0.0309(9) Uani 1 1 d U . .
C13 C -0.1013(6) 0.0715(3) -0.4478(3) 0.0534(14) Uani 1 1 d U A .
H13A H -0.1421 0.0101 -0.4747 0.080 Uiso 1 1 calc R . .
H13B H -0.0009 0.0820 -0.4191 0.080 Uiso 1 1 calc R . .
H13C H -0.1122 0.0892 -0.4909 0.080 Uiso 1 1 calc R . .
C14 C -0.3302(6) 0.1104(5) -0.4267(4) 0.0761(19) Uani 1 1 d U A .
H14A H -0.3744 0.0495 -0.4543 0.114 Uiso 1 1 calc R . .
H14B H -0.3398 0.1290 -0.4691 0.114 Uiso 1 1 calc R . .
H14C H -0.3767 0.1447 -0.3844 0.114 Uiso 1 1 calc R . .
C15 C -0.1086(7) 0.2182(3) -0.3389(3) 0.0614(15) Uani 1 1 d U A .
H15A H -0.1075 0.2368 -0.3806 0.092 Uiso 1 1 calc R . .
H15B H -0.0117 0.2272 -0.3054 0.092 Uiso 1 1 calc R . .
H15C H -0.1631 0.2517 -0.3015 0.092 Uiso 1 1 calc R . .
C16 C -0.4844(4) 0.1950(2) -0.1370(2) 0.0229(8) Uani 1 1 d U A .
C17 C -0.6641(5) 0.1834(4) -0.2609(3) 0.0630(16) Uani 1 1 d U A .
H17A H -0.6004 0.2246 -0.2651 0.094 Uiso 1 1 calc R . .
H17B H -0.7620 0.1867 -0.2815 0.094 Uiso 1 1 calc R . .
H17C H -0.6496 0.1251 -0.2952 0.094 Uiso 1 1 calc R . .
C18 C -0.6334(4) 0.2045(3) -0.1696(3) 0.0320(9) Uani 1 1 d U . .
C19 C -0.6546(5) 0.2949(3) -0.1146(3) 0.0560(14) Uani 1 1 d U A .
H19A H -0.7511 0.2997 -0.1362 0.084 Uiso 1 1 calc R . .
H19B H -0.5875 0.3368 -0.1160 0.084 Uiso 1 1 calc R . .
H19C H -0.6387 0.3064 -0.0564 0.084 Uiso 1 1 calc R . .
C20 C -0.7329(5) 0.1396(3) -0.1631(3) 0.0534(13) Uani 1 1 d U A .
H20A H -0.8308 0.1441 -0.1820 0.080 Uiso 1 1 calc R . .
H20B H -0.7110 0.1521 -0.1042 0.080 Uiso 1 1 calc R . .
H20C H -0.7203 0.0812 -0.1988 0.080 Uiso 1 1 calc R . .
C21 C -0.1583(4) 0.4042(2) 0.1491(2) 0.0234(8) Uani 1 1 d U A .
C22 C -0.0667(5) 0.5257(3) 0.1307(3) 0.0456(12) Uani 1 1 d U A .
H22A H 0.0252 0.5086 0.1328 0.068 Uiso 1 1 calc R . .
H22B H -0.0536 0.5880 0.1532 0.068 Uiso 1 1 calc R . .
H22C H -0.1263 0.4961 0.0721 0.068 Uiso 1 1 calc R . .
C23 C -0.1373(5) 0.5013(2) 0.1836(2) 0.0313(9) Uani 1 1 d U . .
C24 C -0.2854(5) 0.5222(3) 0.1765(3) 0.0507(13) Uani 1 1 d U A .
H24A H -0.2787 0.5837 0.1955 0.076 Uiso 1 1 calc R . .
H24B H -0.3289 0.5076 0.2119 0.076 Uiso 1 1 calc R . .
H24C H -0.3433 0.4887 0.1176 0.076 Uiso 1 1 calc R . .
C25 C -0.0477(6) 0.5491(3) 0.2753(3) 0.0487(12) Uani 1 1 d U A .
H25A H 0.0456 0.5340 0.2790 0.073 Uiso 1 1 calc R . .
H25B H -0.0935 0.5329 0.3090 0.073 Uiso 1 1 calc R . .
H25C H -0.0376 0.6113 0.2970 0.073 Uiso 1 1 calc R . .
C26 C -0.2746(5) 0.0899(3) 0.1551(3) 0.0506(13) Uani 1 1 d U . .
H26A H -0.2533 0.0363 0.1527 0.076 Uiso 1 1 calc R . .
H26B H -0.3333 0.0773 0.0997 0.076 Uiso 1 1 calc R . .
H26C H -0.3252 0.1166 0.1974 0.076 Uiso 1 1 calc R . .
C27 C -0.4560(5) 0.2457(3) 0.1043(3) 0.0459(12) Uani 1 1 d U A .
H27A H -0.5307 0.2167 0.0506 0.069 Uiso 1 1 calc R . .
H27B H -0.4449 0.3081 0.1280 0.069 Uiso 1 1 calc R . .
H27C H -0.4813 0.2296 0.1439 0.069 Uiso 1 1 calc R . .
C28 C -0.0523(7) 0.2847(3) -0.0725(4) 0.080(2) Uani 1 1 d U A .
H28A H -0.0862 0.2972 -0.1185 0.120 Uiso 1 1 calc R . .
H28B H 0.0343 0.2620 -0.0777 0.120 Uiso 1 1 calc R . .
H28C H -0.0326 0.3377 -0.0181 0.120 Uiso 1 1 calc R . .
C29 C -0.3989(5) 0.0453(3) -0.0821(3) 0.0368(10) Uani 1 1 d U A .
H29A H -0.4225 -0.0063 -0.1379 0.055 Uiso 1 1 calc R . .
H29B H -0.4803 0.0734 -0.0765 0.055 Uiso 1 1 calc R . .
H29C H -0.3741 0.0292 -0.0381 0.055 Uiso 1 1 calc R . .
C30 C 0.0099(6) 0.0601(4) -0.0940(3) 0.0590(14) Uani 1 1 d U A .
H30A H -0.0514 0.0451 -0.0660 0.089 Uiso 1 1 calc R . .
H30B H 0.0673 0.1179 -0.0552 0.089 Uiso 1 1 calc R . .
H30C H 0.0719 0.0185 -0.1104 0.089 Uiso 1 1 calc R . .
C31 C -0.4557(4) -0.0379(3) -0.3198(3) 0.0384(10) Uani 1 1 d U A .
H31A H -0.4538 -0.0065 -0.3509 0.058 Uiso 1 1 calc R . .
H31B H -0.5324 -0.0257 -0.2932 0.058 Uiso 1 1 calc R . .
H31C H -0.4710 -0.0997 -0.3589 0.058 Uiso 1 1 calc R . .
C32 C 0.0990(4) -0.0767(3) -0.3505(3) 0.0310(9) Uani 1 1 d U A .
H32A H 0.0513 -0.1249 -0.4070 0.047 Uiso 1 1 calc R . .
H32B H 0.1986 -0.0798 -0.3349 0.047 Uiso 1 1 calc R . .
H32C H 0.0916 -0.0223 -0.3503 0.047 Uiso 1 1 calc R . .
C33 C 0.1038(5) 0.3682(3) 0.3303(3) 0.0410(11) Uani 1 1 d U . .
H33A H 0.0610 0.3859 0.3769 0.062 Uiso 1 1 calc R . .
H33B H 0.0965 0.4088 0.3088 0.062 Uiso 1 1 calc R . .
H33C H 0.2034 0.3675 0.3506 0.062 Uiso 1 1 calc R . .
C34 C 0.0646(9) 0.2711(6) 0.0964(6) 0.061(3) Uiso 0.608(7) 1 d PDU A 1
C34A C 0.0113(17) 0.1630(10) 0.0552(11) 0.087(5) Uiso 0.392(7) 1 d PDU A 2
C35 C -0.1860(9) -0.1263(5) -0.1684(5) 0.048(2) Uiso 0.608(7) 1 d PDU A 1
H35A H -0.1761 -0.1800 -0.1676 0.072 Uiso 0.608(7) 1 calc PR A 1
H35B H -0.2852 -0.1212 -0.1769 0.072 Uiso 0.608(7) 1 calc PR A 1
H35C H -0.1290 -0.0775 -0.1144 0.072 Uiso 0.608(7) 1 calc PR A 1
C35A C -0.2600(11) -0.1680(8) -0.2284(9) 0.054(4) Uiso 0.392(7) 1 d PDU A 2
H35D H -0.3051 -0.2206 -0.2821 0.081 Uiso 0.392(7) 1 calc PR A 2
H35E H -0.3268 -0.1291 -0.2150 0.081 Uiso 0.392(7) 1 calc PR A 2
H35F H -0.2315 -0.1826 -0.1835 0.081 Uiso 0.392(7) 1 calc PR A 2
C1S C 0.6549(9) 0.5326(8) 0.7488(6) 0.160(4) Uani 1 1 d DU . .
H1SA H 0.5554 0.5295 0.7241 0.240 Uiso 1 1 calc R . .
H1SB H 0.6983 0.5018 0.7036 0.240 Uiso 1 1 calc R . .
H1SC H 0.7039 0.5929 0.7829 0.240 Uiso 1 1 calc R . .
C2S C 0.6652(6) 0.4947(7) 0.7999(5) 0.106(2) Uani 1 1 d DU . .
C3S C 0.6756(7) 0.5417(5) 0.8852(4) 0.0881(19) Uani 1 1 d DU . .
H3S H 0.6787 0.6019 0.9110 0.106 Uiso 1 1 calc R . .
C4S C 0.6812(8) 0.5015(5) 0.9314(5) 0.097(2) Uani 1 1 d DU . .
H4S H 0.6842 0.5333 0.9893 0.117 Uiso 1 1 calc R . .
C5S C 0.6828(7) 0.4169(5) 0.8965(5) 0.089(2) Uani 1 1 d DU . .
H5S H 0.6871 0.3889 0.9293 0.107 Uiso 1 1 calc R . .
C6S C 0.6779(7) 0.3715(5) 0.8127(5) 0.101(2) Uani 1 1 d DU . .
H6S H 0.6798 0.3120 0.7889 0.121 Uiso 1 1 calc R . .
C7S C 0.6705(7) 0.4073(6) 0.7621(5) 0.106(2) Uani 1 1 d DU . .
H7S H 0.6691 0.3749 0.7045 0.128 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_audit_creation_date
2011-02-02
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
Cr5 Cr1 Cr2 142.86(3) . . ?
O1 Cr1 Cr2 40.81(7) . . ?
O1 Cr1 Cr5 108.89(7) . . ?
O1 Cr1 O2 78.71(10) . . ?
O1 Cr1 O3 91.34(10) . . ?
O1 Cr1 O20 171.11(11) . . ?
O2 Cr1 Cr2 40.84(7) . . ?
O2 Cr1 Cr5 135.94(8) . . ?
O2 Cr1 O3 91.09(11) . . ?
O2 Cr1 O20 92.85(10) . . ?
O3 Cr1 Cr2 79.72(8) . . ?
O3 Cr1 Cr5 130.71(8) . . ?
O17 Cr1 Cr2 109.10(7) . . ?
O17 Cr1 Cr5 40.67(7) . . ?
O17 Cr1 O1 94.53(10) . . ?
O17 Cr1 O2 96.67(10) . . ?
O17 Cr1 O3 171.05(10) . . ?
O17 Cr1 O18 78.89(10) . . ?
O17 Cr1 O20 89.15(10) . . ?
O18 Cr1 Cr2 135.89(8) . . ?
O18 Cr1 Cr5 41.07(7) . . ?
O18 Cr1 O1 96.59(10) . . ?
O18 Cr1 O2 173.34(10) . . ?
O18 Cr1 O3 93.74(11) . . ?
O18 Cr1 O20 92.06(11) . . ?
O20 Cr1 Cr2 130.31(8) . . ?
O20 Cr1 Cr5 79.08(7) . . ?
O20 Cr1 O3 86.03(10) . . ?
Cr1 Cr2 Cr3 144.20(3) . 2 ?
O1 Cr2 Cr1 40.88(7) . . ?
O1 Cr2 Cr3 110.44(7) . 2 ?
O1 Cr2 O2 78.88(10) . . ?
O1 Cr2 O4 90.20(11) . . ?
O1 Cr2 O6 96.51(10) . 2 ?
O1 Cr2 O7 169.88(10) . 2 ?
O2 Cr2 Cr1 40.94(8) . . ?
O2 Cr2 Cr3 135.63(8) . 2 ?
O2 Cr2 O4 91.32(10) . . ?
O2 Cr2 O6 172.92(10) . 2 ?
O2 Cr2 O7 93.15(11) . 2 ?
O4 Cr2 Cr1 79.09(8) . . ?
O4 Cr2 Cr3 130.46(8) . 2 ?
O5 Cr2 Cr1 110.48(7) 2 . ?
O5 Cr2 Cr3 40.18(7) 2 2 ?
O5 Cr2 O1 96.19(11) 2 . ?
O5 Cr2 O2 97.06(10) 2 . ?
O5 Cr2 O4 170.30(10) 2 . ?
O5 Cr2 O6 77.99(10) 2 2 ?
O5 Cr2 O7 90.94(11) 2 2 ?
O6 Cr2 Cr1 136.02(8) 2 . ?
O6 Cr2 Cr3 40.99(7) 2 2 ?
O6 Cr2 O4 94.08(10) 2 . ?
O6 Cr2 O7 91.99(10) 2 2 ?
O7 Cr2 Cr1 129.52(8) 2 . ?
O7 Cr2 Cr3 79.61(7) 2 2 ?
O7 Cr2 O4 83.70(11) 2 . ?
Cr4 Cr3 Cr2 145.71(3) . 2 ?
O5 Cr3 Cr2 40.34(7) . 2 ?
O5 Cr3 Cr4 111.62(7) . . ?
O5 Cr3 O6 77.98(10) . . ?
O5 Cr3 O8 91.04(11) . . ?
O5 Cr3 O9 96.39(10) . . ?
O5 Cr3 O10 98.44(10) . . ?
O5 Cr3 O11 169.16(10) . . ?
O6 Cr3 Cr2 40.81(7) . 2 ?
O6 Cr3 Cr4 136.81(8) . . ?
O6 Cr3 O8 91.01(11) . . ?
O6 Cr3 O11 92.49(10) . . ?
O8 Cr3 Cr2 79.06(8) . 2 ?
O8 Cr3 Cr4 129.15(8) . . ?
O9 Cr3 Cr2 111.56(7) . 2 ?
O9 Cr3 Cr4 40.57(7) . . ?
O9 Cr3 O6 98.05(10) . . ?
O9 Cr3 O8 169.29(10) . . ?
O9 Cr3 O10 78.52(10) . . ?
O9 Cr3 O11 89.99(10) . . ?
O10 Cr3 Cr2 136.83(8) . 2 ?
O10 Cr3 Cr4 40.99(7) . . ?
O10 Cr3 O6 174.82(10) . . ?
O10 Cr3 O8 92.80(11) . . ?
O10 Cr3 O11 91.40(10) . . ?
O11 Cr3 Cr2 128.94(7) . 2 ?
O11 Cr3 Cr4 78.86(7) . . ?
O11 Cr3 O8 83.90(11) . . ?
Cr5 Cr4 Cr3 144.53(3) . . ?
O9 Cr4 Cr3 40.58(7) . . ?
O9 Cr4 Cr5 110.01(7) . . ?
O9 Cr4 O10 78.50(10) . . ?
O9 Cr4 O12 90.89(10) . . ?
O9 Cr4 O13 95.71(10) . . ?
O9 Cr4 O15 170.24(11) . . ?
O10 Cr4 Cr3 40.95(7) . . ?
O10 Cr4 Cr5 137.33(7) . . ?
O10 Cr4 O12 91.99(10) . . ?
O10 Cr4 O15 92.62(10) . . ?
O12 Cr4 Cr3 79.82(7) . . ?
O12 Cr4 Cr5 128.31(8) . . ?
O13 Cr4 Cr3 110.64(7) . . ?
O13 Cr4 Cr5 41.19(7) . . ?
O13 Cr4 O10 97.62(10) . . ?
O13 Cr4 O12 169.25(10) . . ?
O13 Cr4 O15 89.43(10) . . ?
O14 Cr4 Cr3 136.07(8) . . ?
O14 Cr4 Cr5 40.21(7) . . ?
O14 Cr4 O9 97.21(11) . . ?
O14 Cr4 O10 174.03(10) . . ?
O14 Cr4 O12 92.22(10) . . ?
O14 Cr4 O13 78.56(10) . . ?
O14 Cr4 O15 91.93(11) . . ?
O15 Cr4 Cr3 129.70(8) . . ?
O15 Cr4 Cr5 79.26(7) . . ?
O15 Cr4 O12 85.32(10) . . ?
Cr1 Cr5 Cr4 142.68(3) . . ?
O13 Cr5 Cr1 108.98(7) . . ?
O13 Cr5 Cr4 40.88(7) . . ?
O13 Cr5 O16 89.61(10) . . ?
O13 Cr5 O19 170.51(10) . . ?
O14 Cr5 Cr1 135.87(8) . . ?
O14 Cr5 Cr4 40.14(8) . . ?
O14 Cr5 O13 78.20(10) . . ?
O14 Cr5 O16 92.07(11) . . ?
O14 Cr5 O17 96.36(11) . . ?
O14 Cr5 O18 172.99(10) . . ?
O14 Cr5 O19 92.91(10) . . ?
O16 Cr5 Cr1 130.41(7) . . ?
O16 Cr5 Cr4 79.53(7) . . ?
O17 Cr5 Cr1 40.85(7) . . ?
O17 Cr5 Cr4 108.50(7) . . ?
O17 Cr5 O13 94.38(10) . . ?
O17 Cr5 O16 171.25(10) . . ?
O17 Cr5 O18 78.94(10) . . ?
O17 Cr5 O19 89.88(10) . . ?
O18 Cr5 Cr1 40.94(8) . . ?
O18 Cr5 Cr4 136.38(8) . . ?
O18 Cr5 O13 96.86(10) . . ?
O18 Cr5 O16 92.87(11) . . ?
O18 Cr5 O19 92.28(10) . . ?
O19 Cr5 Cr1 79.69(7) . . ?
O19 Cr5 Cr4 129.64(7) . . ?
O19 Cr5 O16 87.37(10) . . ?
Cr2 O1 Cr1 98.31(11) . . ?
C26 O1 Cr1 120.3(2) . . ?
C26 O1 Cr2 121.5(2) . . ?
Cr2 O2 Cr1 98.23(11) . . ?
C33 O2 Cr1 124.7(2) . . ?
C33 O2 Cr2 122.3(2) . . ?
C5 O3 Cr1 127.9(2) . . ?
C5 O4 Cr2 128.4(2) . . ?
Cr3 O5 Cr2 99.48(10) . 2 ?
C35 O5 Cr2 127.6(4) . 2 ?
C35 O5 Cr3 130.7(4) . . ?
C35 O5 C35A 44.1(6) . . ?
C35A O5 Cr2 123.7(6) . 2 ?
C35A O5 Cr3 123.0(6) . . ?
Cr2 O6 Cr3 98.20(11) 2 . ?
C32 O6 Cr2 121.9(2) . 2 ?
C32 O6 Cr3 123.2(2) . . ?
C6 O7 Cr2 127.4(2) . 2 ?
C6 O8 Cr3 128.2(2) . . ?
Cr4 O9 Cr3 98.85(11) . . ?
C30 O9 Cr3 123.2(3) . . ?
C30 O9 Cr4 122.9(3) . . ?
Cr3 O10 Cr4 98.06(11) . . ?
C31 O10 Cr3 124.3(2) . . ?
C31 O10 Cr4 123.3(2) . . ?
C11 O11 Cr3 128.5(2) . . ?
C11 O12 Cr4 127.2(2) . . ?
Cr4 O13 Cr5 97.92(10) . . ?
C29 O13 Cr4 122.8(2) . . ?
C29 O13 Cr5 122.0(2) . . ?
Cr4 O14 Cr5 99.64(11) . . ?
C28 O14 Cr4 129.6(3) . . ?
C28 O14 Cr5 130.7(3) . . ?
C16 O15 Cr4 128.5(2) . . ?
C16 O16 Cr5 128.0(2) . . ?
Cr5 O17 Cr1 98.48(10) . . ?
C34 O17 Cr1 119.2(4) . . ?
C34 O17 Cr5 121.8(4) . . ?
C34A O17 Cr1 125.2(7) . . ?
C34A O17 Cr5 122.4(7) . . ?
C34A O17 C34 70.6(8) . . ?
Cr1 O18 Cr5 97.99(11) . . ?
C27 O18 Cr1 123.5(2) . . ?
C27 O18 Cr5 123.8(2) . . ?
C21 O19 Cr5 127.7(2) . . ?
C21 O20 Cr1 128.6(2) . . ?
C1 C4 C2 106.6(4) . . ?
C1 C4 C3A 81.8(6) . . ?
C1 C4 C5 112.0(4) . . ?
C1A C4 C1 25.6(5) . . ?
C1A C4 C2 82.1(5) . . ?
C1A C4 C2A 113.1(6) . . ?
C1A C4 C3A 106.5(6) . . ?
C1A C4 C5 113.0(6) . . ?
C2A C4 C1 127.9(7) . . ?
C2A C4 C2 44.2(6) . . ?
C2A C4 C3A 105.8(6) . . ?
C2A C4 C5 117.0(7) . . ?
C3 C4 C1 113.2(5) . . ?
C3 C4 C1A 129.8(7) . . ?
C3 C4 C2 107.9(4) . . ?
C3 C4 C2A 63.9(6) . . ?
C3 C4 C3A 42.7(6) . . ?
C3 C4 C5 111.1(5) . . ?
C3A C4 C2 147.7(7) . . ?
C5 C4 C2 105.5(5) . . ?
C5 C4 C3A 99.6(7) . . ?
O3 C5 C4 117.1(3) . . ?
O4 C5 O3 124.4(3) . . ?
O4 C5 C4 118.4(3) . . ?
O7 C6 O8 125.0(4) . . ?
O7 C6 C9 117.2(3) . . ?
O8 C6 C9 117.6(3) . . ?
C6 C9 C7 110.4(3) . . ?
C6 C9 C8 106.1(3) . . ?
C7 C9 C8 109.4(4) . . ?
C10 C9 C6 110.9(3) . . ?
C10 C9 C7 110.9(4) . . ?
C10 C9 C8 109.0(4) . . ?
O11 C11 C12 117.4(3) . . ?
O12 C11 O11 125.2(3) . . ?
O12 C11 C12 117.3(3) . . ?
C11 C12 C15 109.3(3) . . ?
C13 C12 C11 111.1(3) . . ?
C13 C12 C15 109.8(4) . . ?
C14 C12 C11 106.2(3) . . ?
C14 C12 C13 110.9(4) . . ?
C14 C12 C15 109.5(4) . . ?
O15 C16 O16 124.6(3) . . ?
O15 C16 C18 117.9(3) . . ?
O16 C16 C18 117.5(3) . . ?
C16 C18 C20 106.1(3) . . ?
C17 C18 C16 110.9(3) . . ?
C17 C18 C19 110.7(4) . . ?
C17 C18 C20 109.5(4) . . ?
C19 C18 C16 110.5(3) . . ?
C19 C18 C20 109.1(4) . . ?
O19 C21 O20 124.9(3) . . ?
O19 C21 C23 117.7(3) . . ?
O20 C21 C23 117.3(3) . . ?
C21 C23 C24 105.9(3) . . ?
C22 C23 C21 109.9(3) . . ?
C22 C23 C24 110.3(4) . . ?
C22 C23 C25 109.9(4) . . ?
C25 C23 C21 110.4(3) . . ?
C25 C23 C24 110.4(4) . . ?
C1S C2S C7S 116.9(9) . . ?
C3S C2S C1S 122.1(10) . . ?
C3S C2S C7S 121.0(8) . . ?
C4S C3S C2S 119.8(8) . . ?
C5S C4S C3S 120.8(8) . . ?
C4S C5S C6S 119.0(9) . . ?
C7S C6S C5S 123.5(9) . . ?
C6S C7S C2S 115.8(8) . . ?
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 Cr2 2.9687(10) . ?
Cr1 Cr5 2.9659(11) . ?
Cr1 O1 1.964(2) . ?
Cr1 O2 1.965(3) . ?
Cr1 O3 1.988(3) . ?
Cr1 O17 1.961(2) . ?
Cr1 O18 1.962(3) . ?
Cr1 O20 1.983(3) . ?
Cr2 Cr3 2.9783(11) 2 ?
Cr2 O1 1.961(3) . ?
Cr2 O2 1.961(2) . ?
Cr2 O4 1.997(3) . ?
Cr2 O5 1.955(2) 2 ?
Cr2 O6 1.967(2) 2 ?
Cr2 O7 1.990(3) 2 ?
Cr3 Cr2 2.9784(11) 2 ?
Cr3 Cr4 2.9750(10) . ?
Cr3 O5 1.948(2) . ?
Cr3 O6 1.974(3) . ?
Cr3 O8 1.987(3) . ?
Cr3 O9 1.959(2) . ?
Cr3 O10 1.969(3) . ?
Cr3 O11 1.985(2) . ?
Cr4 Cr5 2.9693(11) . ?
Cr4 O9 1.958(2) . ?
Cr4 O10 1.971(3) . ?
Cr4 O12 1.989(2) . ?
Cr4 O13 1.962(2) . ?
Cr4 O14 1.942(3) . ?
Cr4 O15 1.988(3) . ?
Cr5 O13 1.974(2) . ?
Cr5 O14 1.945(2) . ?
Cr5 O16 1.989(3) . ?
Cr5 O17 1.954(2) . ?
Cr5 O18 1.968(2) . ?
Cr5 O19 1.989(3) . ?
O1 C26 1.421(5) . ?
O2 C33 1.429(5) . ?
O3 C5 1.268(4) . ?
O4 C5 1.259(4) . ?
O5 Cr2 1.955(2) 2 ?
O5 C35 1.416(7) . ?
O5 C35A 1.421(9) . ?
O6 Cr2 1.967(2) 2 ?
O6 C32 1.426(4) . ?
O7 Cr2 1.990(3) 2 ?
O7 C6 1.261(4) . ?
O8 C6 1.267(4) . ?
O9 C30 1.456(5) . ?
O10 C31 1.428(5) . ?
O11 C11 1.265(4) . ?
O12 C11 1.258(4) . ?
O13 C29 1.435(5) . ?
O14 C28 1.377(5) . ?
O15 C16 1.261(4) . ?
O16 C16 1.266(4) . ?
O17 C34 1.481(9) . ?
O17 C34A 1.472(11) . ?
O18 C27 1.428(5) . ?
O19 C21 1.255(4) . ?
O20 C21 1.265(4) . ?
C1 C4 1.511(6) . ?
C1A C4 1.493(7) . ?
C2 C4 1.579(6) . ?
C2A C4 1.497(8) . ?
C3 C4 1.483(6) . ?
C3A C4 1.577(8) . ?
C4 C5 1.515(5) . ?
C6 C9 1.522(5) . ?
C7 C9 1.523(6) . ?
C8 C9 1.527(6) . ?
C9 C10 1.519(6) . ?
C11 C12 1.524(5) . ?
C12 C13 1.507(6) . ?
C12 C14 1.504(7) . ?
C12 C15 1.528(6) . ?
C16 C18 1.523(5) . ?
C17 C18 1.514(6) . ?
C18 C19 1.522(6) . ?
C18 C20 1.536(6) . ?
C21 C23 1.528(5) . ?
C22 C23 1.519(6) . ?
C23 C24 1.533(6) . ?
C23 C25 1.521(6) . ?
C1S C2S 1.395(11) . ?
C2S C3S 1.385(10) . ?
C2S C7S 1.398(12) . ?
C3S C4S 1.351(10) . ?
C4S C5S 1.346(9) . ?
C5S C6S 1.372(9) . ?
C6S C7S 1.358(11) . ?
