#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312640.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_4312640
loop_
_publ_author_name
'Simon C. Jones'
'Tony Hascall'
'Alexander J. Norquist'
'Dermot O'Hare'
_publ_section_title
;
 A Novel Coordination Mode for Pentalene in Trinuclear Chromium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7707
_journal_page_last               7709
_journal_paper_doi               10.1021/ic0350887
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H54 Cr3 O'
_chemical_formula_sum            'C39 H54 Cr3 O'
_chemical_formula_weight         694.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-11-19T16:30:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.0320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1885(2)
_cell_length_b                   20.5648(3)
_cell_length_c                   14.6298(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     3639.44(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0203
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15067
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.25
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+2.4628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                6699
_reflns_number_total             8257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0350887si20031028_120339.cif
_cod_data_source_block           scj232
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4312640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.47203(3) 0.285993(16) 0.39293(2) 0.02622(10) Uani 1 1 d . . .
Cr2 Cr 0.76658(3) 0.110941(16) 0.36380(2) 0.02540(10) Uani 1 1 d . . .
Cr3 Cr 0.60156(3) 0.076553(16) 0.25752(2) 0.02498(10) Uani 1 1 d . . .
C1 C 0.4734(2) 0.25620(12) 0.25314(15) 0.0357(5) Uani 1 1 d . . .
H1 H 0.4089 0.254 0.2097 0.043 Uiso 1 1 calc R . .
C2 C 0.5423(2) 0.31256(12) 0.27493(18) 0.0433(6) Uani 1 1 d . . .
H2 H 0.5314 0.3543 0.2474 0.052 Uiso 1 1 calc R . .
C3 C 0.6294(2) 0.29515(11) 0.34475(17) 0.0359(5) Uani 1 1 d . . .
H3 H 0.6858 0.3232 0.3726 0.043 Uiso 1 1 calc R . .
C4 C 0.66570(17) 0.17591(10) 0.42425(14) 0.0255(4) Uani 1 1 d . . .
H4 H 0.7301 0.1783 0.4678 0.031 Uiso 1 1 calc R . .
C5 C 0.59448(17) 0.11885(10) 0.40231(14) 0.0250(4) Uani 1 1 d . . .
H5 H 0.6051 0.0773 0.4305 0.03 Uiso 1 1 calc R . .
C6 C 0.50464(17) 0.13600(10) 0.33025(14) 0.0259(4) Uani 1 1 d . . .
H6 H 0.4476 0.1083 0.3027 0.031 Uiso 1 1 calc R . .
C7 C 0.52119(17) 0.20444(10) 0.30975(14) 0.0255(4) Uani 1 1 d . . .
C8 C 0.61655(17) 0.22801(10) 0.36510(14) 0.0252(4) Uani 1 1 d . . .
C11 C 0.4676(2) 0.34442(12) 0.51296(17) 0.0383(6) Uani 1 1 d . . .
C12 C 0.44461(19) 0.27879(11) 0.53691(15) 0.0317(5) Uani 1 1 d . . .
C13 C 0.34726(19) 0.25910(11) 0.48149(16) 0.0340(5) Uani 1 1 d . . .
C14 C 0.3087(2) 0.31110(13) 0.42298(18) 0.0415(6) Uani 1 1 d . . .
C15 C 0.3826(2) 0.36427(11) 0.44194(18) 0.0412(6) Uani 1 1 d . . .
C16 C 0.5609(3) 0.38573(18) 0.5563(2) 0.0735(12) Uani 1 1 d . . .
H16A H 0.5335 0.4157 0.6003 0.11 Uiso 1 1 calc R . .
H16B H 0.5918 0.4106 0.5084 0.11 Uiso 1 1 calc R . .
H16C H 0.6184 0.3579 0.5884 0.11 Uiso 1 1 calc R . .
C17 C 0.5115(2) 0.23649(16) 0.60618(18) 0.0514(7) Uani 1 1 d . . .
H17A H 0.4747 0.2334 0.6619 0.077 Uiso 1 1 calc R . .
H17B H 0.5852 0.2554 0.6217 0.077 Uiso 1 1 calc R . .
H17C H 0.5184 0.193 0.5802 0.077 Uiso 1 1 calc R . .
C18 C 0.2942(3) 0.19290(15) 0.4858(2) 0.0584(8) Uani 1 1 d . . .
H18A H 0.3519 0.1598 0.4981 0.088 Uiso 1 1 calc R . .
H18B H 0.2497 0.1836 0.4269 0.088 Uiso 1 1 calc R . .
H18C H 0.2468 0.1925 0.5352 0.088 Uiso 1 1 calc R . .
C19 C 0.2048(3) 0.3114(2) 0.3548(3) 0.0802(12) Uani 1 1 d . . .
H19A H 0.1845 0.2666 0.3373 0.12 Uiso 1 1 calc R . .
H19B H 0.2182 0.336 0.2998 0.12 Uiso 1 1 calc R . .
H19C H 0.1446 0.3318 0.383 0.12 Uiso 1 1 calc R . .
C20 C 0.3703(4) 0.43092(14) 0.3990(3) 0.0794(13) Uani 1 1 d . . .
H20A H 0.3367 0.427 0.3349 0.119 Uiso 1 1 calc R . .
H20B H 0.4432 0.4513 0.4009 0.119 Uiso 1 1 calc R . .
H20C H 0.323 0.4578 0.4333 0.119 Uiso 1 1 calc R . .
C21 C 0.8690(2) 0.03156(13) 0.4401(3) 0.0587(9) Uani 1 1 d . . .
C22 C 0.8704(2) 0.08770(14) 0.49791(19) 0.0448(6) Uani 1 1 d . . .
C23 C 0.92449(18) 0.13828(12) 0.45534(16) 0.0336(5) Uani 1 1 d . . .
C24 C 0.95187(18) 0.11443(13) 0.37087(17) 0.0370(5) Uani 1 1 d . . .
C25 C 0.9183(2) 0.04836(13) 0.3610(2) 0.0492(7) Uani 1 1 d . . .
C26 C 0.8274(3) -0.03479(17) 0.4634(4) 0.0998(17) Uani 1 1 d . . .
H26A H 0.8118 -0.0605 0.407 0.15 Uiso 1 1 calc R . .
H26B H 0.7596 -0.0301 0.4926 0.15 Uiso 1 1 calc R . .
H26C H 0.8838 -0.0569 0.5059 0.15 Uiso 1 1 calc R . .
C27 C 0.8290(3) 0.0916(2) 0.5905(2) 0.0796(13) Uani 1 1 d . . .
H27A H 0.8029 0.1359 0.6004 0.119 Uiso 1 1 calc R . .
H27B H 0.8891 0.0807 0.6388 0.119 Uiso 1 1 calc R . .
H27C H 0.7679 0.0609 0.5926 0.119 Uiso 1 1 calc R . .
C28 C 0.9498(2) 0.20507(14) 0.49448(19) 0.0472(6) Uani 1 1 d . . .
H28A H 1.0135 0.2027 0.5423 0.071 Uiso 1 1 calc R . .
H28B H 0.8855 0.2217 0.5213 0.071 Uiso 1 1 calc R . .
H28C H 0.967 0.2343 0.4453 0.071 Uiso 1 1 calc R . .
C29 C 1.0099(2) 0.15091(18) 0.3020(2) 0.0570(8) Uani 1 1 d . . .
H29A H 1.0053 0.1977 0.3136 0.086 Uiso 1 1 calc R . .
H29B H 0.9747 0.1412 0.2397 0.086 Uiso 1 1 calc R . .
H29C H 1.0877 0.1377 0.3078 0.086 Uiso 1 1 calc R . .
C30 C 0.9379(3) 0.0068(2) 0.2796(3) 0.0932(15) Uani 1 1 d . . .
H30A H 0.9121 -0.0376 0.289 0.14 Uiso 1 1 calc R . .
H30B H 1.0171 0.006 0.2736 0.14 Uiso 1 1 calc R . .
H30C H 0.8973 0.0249 0.2234 0.14 Uiso 1 1 calc R . .
C31 C 0.4824(2) -0.00778(12) 0.23344(18) 0.0388(6) Uani 1 1 d . . .
C32 C 0.5846(2) -0.02951(11) 0.20904(18) 0.0388(6) Uani 1 1 d . . .
C33 C 0.6116(2) 0.00921(14) 0.13660(18) 0.0484(7) Uani 1 1 d . . .
C34 C 0.5251(3) 0.05395(14) 0.11266(18) 0.0567(9) Uani 1 1 d . . .
C35 C 0.4439(2) 0.04227(14) 0.1715(2) 0.0516(8) Uani 1 1 d . . .
C36 C 0.4230(3) -0.03609(19) 0.3085(2) 0.0768(12) Uani 1 1 d . . .
H36A H 0.3742 -0.0031 0.3301 0.115 Uiso 1 1 calc R . .
H36B H 0.4772 -0.05 0.3598 0.115 Uiso 1 1 calc R . .
H36C H 0.379 -0.0736 0.2844 0.115 Uiso 1 1 calc R . .
C37 C 0.6460(3) -0.08872(14) 0.2483(3) 0.0757(11) Uani 1 1 d . . .
H37A H 0.6157 -0.1276 0.2156 0.113 Uiso 1 1 calc R . .
H37B H 0.6377 -0.0926 0.3138 0.113 Uiso 1 1 calc R . .
H37C H 0.7246 -0.0845 0.241 0.113 Uiso 1 1 calc R . .
C38 C 0.7131(4) 0.0027(2) 0.0870(3) 0.1017(18) Uani 1 1 d . . .
H38A H 0.7563 0.0429 0.0941 0.153 Uiso 1 1 calc R . .
H38B H 0.6903 -0.0055 0.0214 0.153 Uiso 1 1 calc R . .
H38C H 0.7584 -0.0337 0.1134 0.153 Uiso 1 1 calc R . .
C39 C 0.5207(6) 0.1032(2) 0.0361(2) 0.130(3) Uani 1 1 d . . .
H39A H 0.4914 0.0827 -0.0223 0.196 Uiso 1 1 calc R . .
H39B H 0.5953 0.1198 0.0317 0.196 Uiso 1 1 calc R . .
H39C H 0.4725 0.1394 0.0491 0.196 Uiso 1 1 calc R . .
C40 C 0.3333(3) 0.0760(2) 0.1679(4) 0.111(2) Uani 1 1 d . . .
H40A H 0.2797 0.0545 0.1224 0.166 Uiso 1 1 calc R . .
H40B H 0.3412 0.1216 0.1505 0.166 Uiso 1 1 calc R . .
H40C H 0.3073 0.0738 0.2287 0.166 Uiso 1 1 calc R . .
C41 C 0.7319(2) 0.19004(12) 0.18506(16) 0.0389(6) Uani 1 1 d . . .
H41A H 0.6589 0.2107 0.177 0.058 Uiso 1 1 calc R . .
H41B H 0.7552 0.1809 0.1245 0.058 Uiso 1 1 calc R . .
H41C H 0.7855 0.2193 0.2195 0.058 Uiso 1 1 calc R . .
O O 0.72646(13) 0.13081(7) 0.23459(10) 0.0302(3) Uani 1 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C2 Cr1 C15 111.14(10) . . ?
C2 Cr1 C3 39.45(10) . . ?
C15 Cr1 C3 124.48(10) . . ?
C2 Cr1 C11 125.90(10) . . ?
C15 Cr1 C11 39.41(11) . . ?
C3 Cr1 C11 109.69(9) . . ?
C2 Cr1 C1 39.91(10) . . ?
C15 Cr1 C1 127.35(10) . . ?
C3 Cr1 C1 66.17(10) . . ?
C11 Cr1 C1 162.36(9) . . ?
C2 Cr1 C14 126.03(10) . . ?
C15 Cr1 C14 38.90(11) . . ?
C3 Cr1 C14 159.77(10) . . ?
C11 Cr1 C14 65.15(10) . . ?
C1 Cr1 C14 112.33(10) . . ?
C2 Cr1 C12 160.55(10) . . ?
C15 Cr1 C12 65.04(9) . . ?
C3 Cr1 C12 125.22(10) . . ?
C11 Cr1 C12 38.74(9) . . ?
C1 Cr1 C12 157.86(9) . . ?
C14 Cr1 C12 64.13(9) . . ?
C2 Cr1 C13 160.08(11) . . ?
C15 Cr1 C13 64.38(9) . . ?
C3 Cr1 C13 159.68(10) . . ?
C11 Cr1 C13 64.23(9) . . ?
C1 Cr1 C13 125.61(10) . . ?
C14 Cr1 C13 38.02(9) . . ?
C12 Cr1 C13 37.76(9) . . ?
C2 Cr1 C7 64.87(9) . . ?
C15 Cr1 C7 162.55(10) . . ?
C3 Cr1 C7 64.34(8) . . ?
C11 Cr1 C7 157.12(9) . . ?
C1 Cr1 C7 38.44(8) . . ?
C14 Cr1 C7 128.13(9) . . ?
C12 Cr1 C7 124.62(8) . . ?
C13 Cr1 C7 113.06(8) . . ?
C2 Cr1 C8 64.65(9) . . ?
C15 Cr1 C8 158.29(10) . . ?
C3 Cr1 C8 38.31(8) . . ?
C11 Cr1 C8 123.89(9) . . ?
C1 Cr1 C8 64.42(8) . . ?
C14 Cr1 C8 161.14(9) . . ?
C12 Cr1 C8 111.24(8) . . ?
C13 Cr1 C8 126.99(8) . . ?
C7 Cr1 C8 37.57(8) . . ?
O Cr2 C4 100.79(7) . . ?
O Cr2 C5 95.60(7) . . ?
C4 Cr2 C5 39.54(8) . . ?
O Cr2 C24 99.80(8) . . ?
C4 Cr2 C24 126.95(9) . . ?
C5 Cr2 C24 161.91(8) . . ?
O Cr2 C22 160.52(8) . . ?
C4 Cr2 C22 93.67(10) . . ?
C5 Cr2 C22 103.85(9) . . ?
C24 Cr2 C22 60.85(9) . . ?
O Cr2 C25 102.22(10) . . ?
C4 Cr2 C25 154.20(10) . . ?
C5 Cr2 C25 147.05(10) . . ?
C24 Cr2 C25 36.77(9) . . ?
C22 Cr2 C25 61.38(11) . . ?
O Cr2 C21 133.72(11) . . ?
C4 Cr2 C21 124.83(12) . . ?
C5 Cr2 C21 113.85(10) . . ?
C24 Cr2 C21 60.70(10) . . ?
C22 Cr2 C21 36.92(12) . . ?
C25 Cr2 C21 36.37(12) . . ?
O Cr2 C23 128.04(8) . . ?
C4 Cr2 C23 95.30(8) . . ?
C5 Cr2 C23 125.70(8) . . ?
C24 Cr2 C23 36.22(8) . . ?
C22 Cr2 C23 36.44(9) . . ?
C25 Cr2 C23 61.07(9) . . ?
C21 Cr2 C23 60.85(9) . . ?
O Cr2 Cr3 50.38(5) . . ?
C4 Cr2 Cr3 88.49(6) . . ?
C5 Cr2 Cr3 57.90(5) . . ?
C24 Cr2 Cr3 140.15(6) . . ?
C22 Cr2 Cr3 143.96(7) . . ?
C25 Cr2 Cr3 115.31(7) . . ?
C21 Cr2 Cr3 117.22(7) . . ?
C23 Cr2 Cr3 176.18(6) . . ?
O Cr3 C6 104.83(7) . . ?
O Cr3 C34 101.40(10) . . ?
C6 Cr3 C34 113.97(11) . . ?
O Cr3 C31 155.80(8) . . ?
C6 Cr3 C31 97.84(9) . . ?
C34 Cr3 C31 60.81(10) . . ?
O Cr3 C33 95.62(8) . . ?
C6 Cr3 C33 148.00(10) . . ?
C34 Cr3 C33 36.38(12) . . ?
C31 Cr3 C33 60.24(9) . . ?
O Cr3 C35 134.95(10) . . ?
C6 Cr3 C35 88.33(9) . . ?
C34 Cr3 C35 36.25(12) . . ?
C31 Cr3 C35 36.28(11) . . ?
C33 Cr3 C35 60.05(11) . . ?
O Cr3 C32 122.23(8) . . ?
C6 Cr3 C32 132.94(9) . . ?
C34 Cr3 C32 60.19(10) . . ?
C31 Cr3 C32 36.04(9) . . ?
C33 Cr3 C32 35.68(10) . . ?
C35 Cr3 C32 59.80(9) . . ?
O Cr3 C5 93.44(7) . . ?
C6 Cr3 C5 38.71(8) . . ?
C34 Cr3 C5 152.21(11) . . ?
C31 Cr3 C5 109.73(8) . . ?
C33 Cr3 C5 164.39(10) . . ?
C35 Cr3 C5 120.10(10) . . ?
C32 Cr3 C5 129.17(9) . . ?
O Cr3 Cr2 49.96(5) . . ?
C6 Cr3 Cr2 88.83(6) . . ?
C34 Cr3 Cr2 148.67(9) . . ?
C31 Cr3 Cr2 140.30(7) . . ?
C33 Cr3 Cr2 123.07(8) . . ?
C35 Cr3 Cr2 174.94(9) . . ?
C32 Cr3 Cr2 119.88(7) . . ?
C5 Cr3 Cr2 55.68(5) . . ?
C7 C1 C2 106.6(2) . . ?
C7 C1 Cr1 73.10(12) . . ?
C2 C1 Cr1 68.36(13) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Cr1 71.79(13) . . ?
C1 C2 Cr1 71.74(13) . . ?
C8 C3 C2 107.5(2) . . ?
C8 C3 Cr1 73.66(12) . . ?
C2 C3 Cr1 68.75(14) . . ?
C8 C4 C5 105.54(17) . . ?
C8 C4 Cr2 116.09(14) . . ?
C5 C4 Cr2 76.06(12) . . ?
C6 C5 C4 109.48(17) . . ?
C6 C5 Cr2 118.40(14) . . ?
C4 C5 Cr2 64.40(11) . . ?
C6 C5 Cr3 62.49(11) . . ?
C4 C5 Cr3 114.50(13) . . ?
Cr2 C5 Cr3 66.42(6) . . ?
C7 C6 C5 105.66(17) . . ?
C7 C6 Cr3 111.12(14) . . ?
C5 C6 Cr3 78.80(12) . . ?
C8 C7 C1 108.89(19) . . ?
C8 C7 C6 109.68(18) . . ?
C1 C7 C6 141.4(2) . . ?
C8 C7 Cr1 71.52(11) . . ?
C1 C7 Cr1 68.46(12) . . ?
C6 C7 Cr1 124.65(14) . . ?
C7 C8 C3 108.4(2) . . ?
C7 C8 C4 109.63(18) . . ?
C3 C8 C4 142.0(2) . . ?
C7 C8 Cr1 70.91(12) . . ?
C3 C8 Cr1 68.03(13) . . ?
C4 C8 Cr1 124.52(14) . . ?
C12 C11 C15 107.5(2) . . ?
C12 C11 C16 126.4(3) . . ?
C15 C11 C16 126.1(3) . . ?
C12 C11 Cr1 72.29(13) . . ?
C15 C11 Cr1 69.69(13) . . ?
C16 C11 Cr1 124.99(19) . . ?
C13 C12 C11 107.8(2) . . ?
C13 C12 C17 124.8(2) . . ?
C11 C12 C17 127.3(2) . . ?
C13 C12 Cr1 71.44(13) . . ?
C11 C12 Cr1 68.97(12) . . ?
C17 C12 Cr1 123.93(16) . . ?
C12 C13 C14 108.9(2) . . ?
C12 C13 C18 124.6(2) . . ?
C14 C13 C18 126.4(2) . . ?
C12 C13 Cr1 70.80(12) . . ?
C14 C13 Cr1 69.76(13) . . ?
C18 C13 Cr1 125.77(18) . . ?
C13 C14 C15 107.9(2) . . ?
C13 C14 C19 126.3(3) . . ?
C15 C14 C19 125.8(3) . . ?
C13 C14 Cr1 72.23(13) . . ?
C15 C14 Cr1 69.17(14) . . ?
C19 C14 Cr1 125.9(2) . . ?
C14 C15 C11 107.9(2) . . ?
C14 C15 C20 126.1(3) . . ?
C11 C15 C20 126.0(3) . . ?
C14 C15 Cr1 71.93(14) . . ?
C11 C15 Cr1 70.90(13) . . ?
C20 C15 Cr1 125.39(18) . . ?
C25 C21 C22 108.2(2) . . ?
C25 C21 C26 126.5(4) . . ?
C22 C21 C26 125.2(4) . . ?
C25 C21 Cr2 71.55(15) . . ?
C22 C21 Cr2 71.07(14) . . ?
C26 C21 Cr2 125.7(2) . . ?
C23 C22 C21 107.8(2) . . ?
C23 C22 C27 125.6(3) . . ?
C21 C22 C27 126.5(3) . . ?
C23 C22 Cr2 72.73(13) . . ?
C21 C22 Cr2 72.01(15) . . ?
C27 C22 Cr2 123.96(19) . . ?
C24 C23 C22 107.7(2) . . ?
C24 C23 C28 126.3(2) . . ?
C22 C23 C28 126.0(2) . . ?
C24 C23 Cr2 70.83(13) . . ?
C22 C23 Cr2 70.82(13) . . ?
C28 C23 Cr2 124.63(17) . . ?
C23 C24 C25 109.1(2) . . ?
C23 C24 C29 126.7(2) . . ?
C25 C24 C29 124.3(3) . . ?
C23 C24 Cr2 72.95(13) . . ?
C25 C24 Cr2 71.93(14) . . ?
C29 C24 Cr2 122.57(19) . . ?
C21 C25 C24 107.3(3) . . ?
C21 C25 C30 129.3(3) . . ?
C24 C25 C30 123.5(3) . . ?
C21 C25 Cr2 72.08(15) . . ?
C24 C25 Cr2 71.30(14) . . ?
C30 C25 Cr2 123.2(2) . . ?
C32 C31 C35 107.7(2) . . ?
C32 C31 C36 125.5(3) . . ?
C35 C31 C36 126.7(3) . . ?
C32 C31 Cr3 73.27(13) . . ?
C35 C31 Cr3 72.43(14) . . ?
C36 C31 Cr3 122.70(18) . . ?
C33 C32 C31 108.0(2) . . ?
C33 C32 C37 126.8(3) . . ?
C31 C32 C37 124.9(3) . . ?
C33 C32 Cr3 70.86(14) . . ?
C31 C32 Cr3 70.69(13) . . ?
C37 C32 Cr3 128.99(19) . . ?
C32 C33 C34 108.8(2) . . ?
C32 C33 C38 126.5(3) . . ?
C34 C33 C38 124.6(3) . . ?
C32 C33 Cr3 73.46(14) . . ?
C34 C33 Cr3 71.61(15) . . ?
C38 C33 Cr3 123.67(19) . . ?
C35 C34 C33 107.2(2) . . ?
C35 C34 C39 127.2(4) . . ?
C33 C34 C39 125.5(4) . . ?
C35 C34 Cr3 72.65(15) . . ?
C33 C34 Cr3 72.01(15) . . ?
C39 C34 Cr3 122.2(2) . . ?
C34 C35 C31 108.2(2) . . ?
C34 C35 C40 126.2(4) . . ?
C31 C35 C40 125.6(4) . . ?
C34 C35 Cr3 71.10(15) . . ?
C31 C35 Cr3 71.29(14) . . ?
C40 C35 Cr3 124.48(19) . . ?
C41 O Cr2 130.96(14) . . ?
C41 O Cr3 131.59(15) . . ?
Cr2 O Cr3 79.66(6) . . ?
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 C2 2.092(2) . ?
Cr1 C15 2.118(2) . ?
Cr1 C3 2.132(2) . ?
Cr1 C11 2.134(2) . ?
Cr1 C1 2.137(2) . ?
Cr1 C14 2.154(2) . ?
Cr1 C12 2.178(2) . ?
Cr1 C13 2.186(2) . ?
Cr1 C7 2.198(2) . ?
Cr1 C8 2.206(2) . ?
Cr2 O 1.9373(15) . ?
Cr2 C4 2.085(2) . ?
Cr2 C5 2.243(2) . ?
Cr2 C24 2.249(2) . ?
Cr2 C22 2.252(2) . ?
Cr2 C25 2.257(2) . ?
Cr2 C21 2.264(3) . ?
Cr2 C23 2.277(2) . ?
Cr2 Cr3 2.4895(5) . ?
Cr3 O 1.9494(15) . ?
Cr3 C6 2.081(2) . ?
Cr3 C34 2.256(3) . ?
Cr3 C31 2.262(2) . ?
Cr3 C33 2.262(2) . ?
Cr3 C35 2.277(2) . ?
Cr3 C32 2.295(2) . ?
Cr3 C5 2.301(2) . ?
C1 C7 1.428(3) . ?
C1 C2 1.444(4) . ?
C2 C3 1.426(4) . ?
C3 C8 1.425(3) . ?
C4 C8 1.459(3) . ?
C4 C5 1.471(3) . ?
C5 C6 1.467(3) . ?
C6 C7 1.458(3) . ?
C7 C8 1.418(3) . ?
C11 C12 1.431(3) . ?
C11 C15 1.434(4) . ?
C11 C16 1.497(4) . ?
C12 C13 1.412(3) . ?
C12 C17 1.499(4) . ?
C13 C14 1.414(4) . ?
C13 C18 1.511(3) . ?
C14 C15 1.423(4) . ?
C14 C19 1.513(4) . ?
C15 C20 1.507(4) . ?
C21 C25 1.411(5) . ?
C21 C22 1.430(4) . ?
C21 C26 1.509(4) . ?
C22 C23 1.416(3) . ?
C22 C27 1.504(4) . ?
C23 C24 1.407(3) . ?
C23 C28 1.505(4) . ?
C24 C25 1.421(4) . ?
C24 C29 1.501(4) . ?
C25 C30 1.508(5) . ?
C31 C32 1.410(3) . ?
C31 C35 1.413(4) . ?
C31 C36 1.504(4) . ?
C32 C33 1.396(4) . ?
C32 C37 1.506(4) . ?
C33 C34 1.410(5) . ?
C33 C38 1.515(4) . ?
C34 C35 1.410(5) . ?
C34 C39 1.507(4) . ?
C35 C40 1.511(4) . ?
C41 O 1.423(3) . ?
