#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:31:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180266 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/52/7115217.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_7115217
loop_
_publ_author_name
'Albert Cotton, F.'
'Daniels, Lee M.'
'Murillo, Carlos A.'
'Wang, Xiaoping'
'Murillo, Carlos A.'
_publ_section_title
;
 Getting the right answer to a key question concerning molecular wires
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2461
_journal_paper_doi               10.1039/a906727b
_journal_year                    1999
_chemical_formula_structural     Cr5(tpda)4Cl2.Et2O
_chemical_formula_sum            'C64 H54 Cl2 Cr5 N20 O'
_chemical_formula_weight         1450.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7234(7)
_cell_length_b                   10.7234(7)
_cell_length_c                   26.663(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.80
_cell_volume                     3066.0(5)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9543
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_hydrogen_treatment    nonref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_obs          0.0602
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+14.5428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1640
_refine_ls_wR_factor_obs         0.1441
_reflns_number_observed          1551
_reflns_number_total             1892
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906727b.txt
_cod_data_source_block           MEt2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+14.5428P] 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^)+(0.0622P)^2^+14.5428P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7115217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 -0.5000 -0.5000 -0.67918(8) 0.0253(5) Uani 0.50 d SP 1
Cr2 Cr -0.5000 -0.5000 -0.57939(8) 0.0214(3) Uiso 0.50 d SP 1
Cr3 Cr -0.5000 -0.5000 -0.50957(6) 0.0188(6) Uani 0.50 d SP 1
Cr4 Cr -0.5000 -0.5000 -0.41040(8) 0.0214(3) Uiso 0.50 d SP 1
Cr5 Cr -0.5000 -0.5000 -0.33797(9) 0.0253(5) Uani 0.50 d SP 1
Cl1 Cl -0.5000 -0.5000 -0.7732(3) 0.0405(14) Uani 0.50 d SP 1
Cl2 Cl -0.5000 -0.5000 -0.2399(3) 0.0405(14) Uani 0.50 d SP 1
N1 N -0.5616(5) -0.3150(5) -0.6700(2) 0.0256(7) Uani 0.50 d P 1
N2 N -0.4935(5) -0.3123(4) -0.58766(15) 0.0271(8) Uani 0.50 d P 1
C1 C -0.6237(8) -0.2618(8) -0.7069(5) 0.0420(13) Uani 0.50 d P 1
H1A H -0.6289(8) -0.3044(8) -0.7376(5) 0.050 Uiso 0.50 calc PR 1
C2 C -0.6804(8) -0.1494(7) -0.7032(4) 0.0485(14) Uani 0.50 d P 1
H2A H -0.7280(8) -0.1188(7) -0.7301(4) 0.058 Uiso 0.50 calc PR 1
C3 C -0.6686(7) -0.0809(7) -0.6606(3) 0.0435(13) Uani 0.50 d P 1
H3A H -0.7006(7) 0.0005(7) -0.6585(3) 0.052 Uiso 0.50 calc PR 1
C4 C -0.6097(7) -0.1332(7) -0.6215(2) 0.0417(10) Uani 0.50 d P 1
H4A H -0.6072(7) -0.0909(7) -0.5906(2) 0.050 Uiso 0.50 calc PR 1
C5 C -0.5514(5) -0.2506(5) -0.6259(2) 0.0285(8) Uani 0.50 d P 1
N3 N -0.4338(3) -0.3213(3) -0.5000 0.0287(7) Uani 1 d S 1
C6 C -0.4438(6) -0.2501(5) -0.5470(2) 0.0245(8) Uani 0.50 d P 1
C7 C -0.3963(7) -0.1290(7) -0.5473(2) 0.0341(12) Uani 0.50 d P 1
H7A H -0.3936(7) -0.0816(7) -0.5770(2) 0.041 Uiso 0.50 calc PR 1
C8 C -0.3511(5) -0.0793(4) -0.5000 0.0442(11) Uani 1 d S 1
H8A H -0.2922(5) -0.0144(4) -0.5000 0.053 Uiso 1 calc SR 1
N1' N -0.3790(4) -0.3569(4) -0.42208(15) 0.0256(7) Uani 0.50 d P 2
N2' N -0.3302(6) -0.4015(5) -0.3404(2) 0.0271(8) Uani 0.50 d P 2
C1' C -0.2475(9) -0.4067(8) -0.2996(5) 0.0420(13) Uani 0.50 d P 2
H1'A H -0.2749(9) -0.4461(8) -0.2701(5) 0.050 Uiso 0.50 calc PR 2
C2' C -0.1299(8) -0.3581(7) -0.3000(5) 0.0485(14) Uani 0.50 d P 2
H2'A H -0.0725(8) -0.3696(7) -0.2738(5) 0.058 Uiso 0.50 calc PR 2
C3' C -0.1017(7) -0.2861(7) -0.3457(3) 0.0435(13) Uani 0.50 d P 2
H3'A H -0.0307(7) -0.2348(7) -0.3461(3) 0.052 Uiso 0.50 calc PR 2
C4' C -0.1749(7) -0.2914(6) -0.3871(2) 0.0417(10) Uani 0.50 d P 2
H4'A H -0.1464(7) -0.2588(6) -0.4178(2) 0.050 Uiso 0.50 calc PR 2
C5' C -0.2946(5) -0.3466(5) -0.3838(2) 0.0285(8) Uani 0.50 d P 2
C6' C -0.3824(6) -0.2749(5) -0.4618(2) 0.0245(8) Uani 0.50 d P 2
C7' C -0.3419(7) -0.1500(7) -0.4598(2) 0.0341(12) Uani 0.50 d P 2
O1S O -0.5548(33) -0.4971(49) -1.0000 0.056(10) Uiso 0.13 d SPD .
C1S C -0.4796(65) -0.4979(103) -0.9569(11) 0.143(17) Uiso 0.19 d PD .
C2S C -0.5346(47) -0.5434(42) -0.9135(9) 0.083(9) Uiso 0.19 d PD 1
O1SA O -0.5000 -0.5000 -1.0210(28) 0.138(22) Uiso 0.25 d SP 2
C2SA C -0.5662(46) -0.5885(45) -0.9323(19) 0.087(12) Uiso 0.13 d PD 2
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'
N N 0.0061 0.0033 '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'
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
Cr5 Cr1 N1 83.33(15) 9_444 3_455
Cr5 Cr1 N1 83.33(15) 9_444 .
N1 Cr1 N1 89.23(3) 3_455 .
Cr5 Cr1 N1 83.32(15) 9_444 4_545
N1 Cr1 N1 166.7(3) 3_455 4_545
N1 Cr1 N1 89.23(3) . 4_545
Cr5 Cr1 N1 83.32(15) 9_444 2_445
N1 Cr1 N1 89.23(3) 3_455 2_445
N1 Cr1 N1 166.7(3) . 2_445
N1 Cr1 N1 89.23(3) 4_545 2_445
Cr5 Cr1 Cl2 180.0 9_444 9_444
N1 Cr1 Cl2 96.67(15) 3_455 9_444
N1 Cr1 Cl2 96.67(15) . 9_444
N1 Cr1 Cl2 96.67(15) 4_545 9_444
N1 Cr1 Cl2 96.67(15) 2_445 9_444
Cr5 Cr1 Cr4 0.0 9_444 9_444
N1 Cr1 Cr4 83.33(15) 3_455 9_444
N1 Cr1 Cr4 83.33(15) . 9_444
N1 Cr1 Cr4 83.33(15) 4_545 9_444
N1 Cr1 Cr4 83.33(15) 2_445 9_444
Cl2 Cr1 Cr4 180.0 9_444 9_444
Cr5 Cr1 Cl1 180.0 9_444 .
N1 Cr1 Cl1 96.67(15) 3_455 .
N1 Cr1 Cl1 96.67(15) . .
N1 Cr1 Cl1 96.67(15) 4_545 .
N1 Cr1 Cl1 96.67(15) 2_445 .
Cl2 Cr1 Cl1 0.0 9_444 .
Cr4 Cr1 Cl1 180.0 9_444 .
Cr5 Cr1 Cr2 0.0 9_444 .
N1 Cr1 Cr2 83.33(15) 3_455 .
N1 Cr1 Cr2 83.33(15) . .
N1 Cr1 Cr2 83.33(15) 4_545 .
N1 Cr1 Cr2 83.33(15) 2_445 .
Cl2 Cr1 Cr2 180.0 9_444 .
Cr4 Cr1 Cr2 0.0 9_444 .
Cl1 Cr1 Cr2 180.0 . .
Cr4 Cr2 Cr3 180.0 9_444 .
Cr4 Cr2 N2 83.75(13) 9_444 3_455
Cr3 Cr2 N2 96.25(13) . 3_455
Cr4 Cr2 N2 83.75(13) 9_444 2_445
Cr3 Cr2 N2 96.25(13) . 2_445
N2 Cr2 N2 89.32(3) 3_455 2_445
Cr4 Cr2 N2 83.75(13) 9_444 .
Cr3 Cr2 N2 96.25(13) . .
N2 Cr2 N2 89.32(3) 3_455 .
N2 Cr2 N2 167.5(3) 2_445 .
Cr4 Cr2 N2 83.74(13) 9_444 4_545
Cr3 Cr2 N2 96.25(13) . 4_545
N2 Cr2 N2 167.5(3) 3_455 4_545
N2 Cr2 N2 89.32(3) 2_445 4_545
N2 Cr2 N2 89.32(3) . 4_545
Cr4 Cr2 Cr5 0.0 9_444 9_444
Cr3 Cr2 Cr5 180.0 . 9_444
N2 Cr2 Cr5 83.75(13) 3_455 9_444
N2 Cr2 Cr5 83.75(13) 2_445 9_444
N2 Cr2 Cr5 83.75(13) . 9_444
N2 Cr2 Cr5 83.75(13) 4_545 9_444
Cr4 Cr2 Cr3 180.0 9_444 9_444
Cr3 Cr2 Cr3 0.0 . 9_444
N2 Cr2 Cr3 96.25(13) 3_455 9_444
N2 Cr2 Cr3 96.25(13) 2_445 9_444
N2 Cr2 Cr3 96.25(13) . 9_444
N2 Cr2 Cr3 96.25(13) 4_545 9_444
Cr5 Cr2 Cr3 180.0 9_444 9_444
Cr4 Cr2 Cr1 0.0 9_444 .
Cr3 Cr2 Cr1 180.0 . .
N2 Cr2 Cr1 83.75(13) 3_455 .
N2 Cr2 Cr1 83.75(13) 2_445 .
N2 Cr2 Cr1 83.75(13) . .
N2 Cr2 Cr1 83.75(13) 4_545 .
Cr5 Cr2 Cr1 0.0 9_444 .
Cr3 Cr2 Cr1 180.0 9_444 .
Cr3 Cr3 Cr2 180.0 9_444 .
Cr3 Cr3 N3 82.89(4) 9_444 3_455
Cr2 Cr3 N3 97.11(4) . 3_455
Cr3 Cr3 N3 82.89(4) 9_444 .
Cr2 Cr3 N3 97.11(4) . .
N3 Cr3 N3 89.121(11) 3_455 .
Cr3 Cr3 N3 82.89(5) 9_444 9_444
Cr2 Cr3 N3 97.11(4) . 9_444
N3 Cr3 N3 89.122(11) 3_455 9_444
N3 Cr3 N3 165.77(9) . 9_444
Cr3 Cr3 N3 82.88(4) 9_444 11_544
Cr2 Cr3 N3 97.11(4) . 11_544
N3 Cr3 N3 165.77(9) 3_455 11_544
N3 Cr3 N3 89.122(11) . 11_544
N3 Cr3 N3 89.120(11) 9_444 11_544
Cr3 Cr3 Cr4 180.0 9_444 9_444
Cr2 Cr3 Cr4 0.0 . 9_444
N3 Cr3 Cr4 97.11(4) 3_455 9_444
N3 Cr3 Cr4 97.11(4) . 9_444
N3 Cr3 Cr4 97.11(4) 9_444 9_444
N3 Cr3 Cr4 97.11(4) 11_544 9_444
Cr3 Cr3 Cr2 0.0 9_444 9_444
Cr2 Cr3 Cr2 180.0 . 9_444
N3 Cr3 Cr2 82.89(4) 3_455 9_444
N3 Cr3 Cr2 82.89(4) . 9_444
N3 Cr3 Cr2 82.89(4) 9_444 9_444
N3 Cr3 Cr2 82.89(4) 11_544 9_444
Cr4 Cr3 Cr2 180.0 9_444 9_444
Cr3 Cr3 Cr4 0.0 9_444 .
Cr2 Cr3 Cr4 180.0 . .
N3 Cr3 Cr4 82.89(4) 3_455 .
N3 Cr3 Cr4 82.89(4) . .
N3 Cr3 Cr4 82.89(4) 9_444 .
N3 Cr3 Cr4 82.89(4) 11_544 .
Cr4 Cr3 Cr4 180.0 9_444 .
Cr2 Cr3 Cr4 0.0 9_444 .
Cr2 Cr4 Cr5 180.0 9_444 .
Cr2 Cr4 N2 88.54(13) 9_444 12_454
Cr5 Cr4 N2 91.47(13) . 12_454
Cr2 Cr4 N2 88.53(13) 9_444 9_444
Cr5 Cr4 N2 91.47(13) . 9_444
N2 Cr4 N2 89.963(6) 12_454 9_444
Cr2 Cr4 N2 88.53(13) 9_444 10_554
Cr5 Cr4 N2 91.47(13) . 10_554
N2 Cr4 N2 89.963(7) 12_454 10_554
N2 Cr4 N2 177.1(3) 9_444 10_554
Cr2 Cr4 N2 88.52(13) 9_444 11_544
Cr5 Cr4 N2 91.47(13) . 11_544
N2 Cr4 N2 177.1(3) 12_454 11_544
N2 Cr4 N2 89.961(7) 9_444 11_544
N2 Cr4 N2 89.962(7) 10_554 11_544
Cr2 Cr4 Cr3 0.0 9_444 9_444
Cr5 Cr4 Cr3 180.0 . 9_444
N2 Cr4 Cr3 88.53(13) 12_454 9_444
N2 Cr4 Cr3 88.53(13) 9_444 9_444
N2 Cr4 Cr3 88.53(13) 10_554 9_444
N2 Cr4 Cr3 88.53(13) 11_544 9_444
Cr2 Cr4 Cr1 180.0 9_444 9_444
Cr5 Cr4 Cr1 0.0 . 9_444
N2 Cr4 Cr1 91.47(13) 12_454 9_444
N2 Cr4 Cr1 91.47(13) 9_444 9_444
N2 Cr4 Cr1 91.47(13) 10_554 9_444
N2 Cr4 Cr1 91.47(13) 11_544 9_444
Cr3 Cr4 Cr1 180.0 9_444 9_444
Cr2 Cr4 Cr3 0.0 9_444 .
Cr5 Cr4 Cr3 180.0 . .
N2 Cr4 Cr3 88.53(13) 12_454 .
N2 Cr4 Cr3 88.53(13) 9_444 .
N2 Cr4 Cr3 88.53(13) 10_554 .
N2 Cr4 Cr3 88.53(13) 11_544 .
Cr3 Cr4 Cr3 0.0 9_444 .
Cr1 Cr4 Cr3 180.0 9_444 .
Cr1 Cr5 Cr4 180.0 9_444 .
Cr1 Cr5 N1 84.20(15) 9_444 10_554
Cr4 Cr5 N1 95.80(15) . 10_554
Cr1 Cr5 N1 84.20(15) 9_444 12_454
Cr4 Cr5 N1 95.80(15) . 12_454
N1 Cr5 N1 89.42(3) 10_554 12_454
Cr1 Cr5 N1 84.20(15) 9_444 11_544
Cr4 Cr5 N1 95.80(15) . 11_544
N1 Cr5 N1 89.41(3) 10_554 11_544
N1 Cr5 N1 168.4(3) 12_454 11_544
Cr1 Cr5 N1 84.20(15) 9_444 9_444
Cr4 Cr5 N1 95.80(15) . 9_444
N1 Cr5 N1 168.4(3) 10_554 9_444
N1 Cr5 N1 89.41(3) 12_454 9_444
N1 Cr5 N1 89.41(3) 11_544 9_444
Cr1 Cr5 Cr2 180.0 9_444 9_444
Cr4 Cr5 Cr2 0.0 . 9_444
N1 Cr5 Cr2 95.80(15) 10_554 9_444
N1 Cr5 Cr2 95.80(15) 12_454 9_444
N1 Cr5 Cr2 95.80(15) 11_544 9_444
N1 Cr5 Cr2 95.80(15) 9_444 9_444
Cr1 Cr5 Cl2 0.0 9_444 .
Cr4 Cr5 Cl2 180.0 . .
N1 Cr5 Cl2 84.20(15) 10_554 .
N1 Cr5 Cl2 84.20(15) 12_454 .
N1 Cr5 Cl2 84.20(15) 11_544 .
N1 Cr5 Cl2 84.20(15) 9_444 .
Cr2 Cr5 Cl2 180.0 9_444 .
Cl2 Cl1 Cr1 0.0 9_444 .
Cr1 Cl2 Cr5 0.0 9_444 .
C1 N1 C5 117.6(7) . .
C1 N1 Cr5 130.0(5) . 9_444
C5 N1 Cr5 111.4(4) . 9_444
C1 N1 Cr1 118.7(5) . .
C5 N1 Cr1 123.4(4) . .
Cr5 N1 Cr1 12.47(10) 9_444 .
C5 N2 C6 121.9(5) . .
C5 N2 Cr4 116.7(4) . 9_444
C6 N2 Cr4 121.1(3) . 9_444
C5 N2 Cr2 123.2(4) . .
C6 N2 Cr2 114.1(3) . .
Cr4 N2 Cr2 7.72(10) 9_444 .
N1 C1 C2 123.9(11) . .
C1 C2 C3 120.0(9) . .
C4 C3 C2 117.8(7) . .
C3 C4 C5 121.2(6) . .
N2 C5 N1 115.7(5) . .
N2 C5 C4 124.9(5) . .
N1 C5 C4 119.1(5) . .
C6 N3 C6 116.8(5) 10_554 .
C6 N3 Cr3 110.6(2) 10_554 9_444
C6 N3 Cr3 124.2(2) . 9_444
C6 N3 Cr3 124.3(2) 10_554 .
C6 N3 Cr3 110.6(2) . .
Cr3 N3 Cr3 14.23(9) 9_444 .
N2 C6 C7 125.9(5) . .
N2 C6 N3 116.6(4) . .
C7 C6 N3 117.5(5) . .
C6 C7 C8 117.2(5) . .
C7 C8 C7 120.6(6) . 10_554
C5' N1' C6' 122.6(5) . .
C5' N2' C1' 120.0(7) . .
C2' C1' N2' 124.2(11) . .
C1' C2' C3' 113.4(9) . .
C4' C3' C2' 122.1(7) . .
C3' C4' C5' 119.4(7) . .
N2' C5' N1' 114.6(5) . .
N2' C5' C4' 119.4(5) . .
N1' C5' C4' 125.9(5) . .
N1' C6' C7' 124.8(5) . .
N1' C6' C6' 140.2(3) . 10_554
C7' C6' C6' 92.1(3) . 10_554
O1SA O1S O1SA 87.1(100) 9_443 .
O1SA O1S O1S 59.2(29) 9_443 11_543
O1SA O1S O1S 59.2(28) . 11_543
O1SA O1S O1S 59.2(29) 9_443 3_455
O1SA O1S O1S 59.2(29) . 3_455
O1S O1S O1S 89.99(7) 11_543 3_455
O1SA O1S O1S 43.5(50) 9_443 9_443
O1SA O1S O1S 43.5(50) . 9_443
O1S O1S O1S 45.00(3) 11_543 9_443
O1S O1S O1S 45.00(8) 3_455 9_443
O1SA O1S C1S 28.6(45) 9_443 2_445
O1SA O1S C1S 115.6(80) . 2_445
O1S O1S C1S 78.6(26) 11_543 2_445
O1S O1S C1S 76.3(61) 3_455 2_445
O1S O1S C1S 72.1(41) 9_443 2_445
O1SA O1S C1S 115.6(80) 9_443 9_443
O1SA O1S C1S 28.5(45) . 9_443
O1S O1S C1S 78.6(26) 11_543 9_443
O1S O1S C1S 76.2(61) 3_455 9_443
O1S O1S C1S 72.1(41) 9_443 9_443
C1S O1S C1S 144.0(88) 2_445 9_443
O1SA O1S C1S 22.7(53) 9_443 3_455
O1SA O1S C1S 107.5(68) . 3_455
O1S O1S C1S 65.0(48) 11_543 3_455
O1S O1S C1S 79.3(22) 3_455 3_455
O1S O1S C1S 64.6(42) 9_443 3_455
C1S O1S C1S 13.7(34) 2_445 3_455
C1S O1S C1S 135.8(46) 9_443 3_455
O1SA O1S C1S 107.5(68) 9_443 12_453
O1SA O1S C1S 22.7(53) . 12_453
O1S O1S C1S 65.0(48) 11_543 12_453
O1S O1S C1S 79.3(22) 3_455 12_453
O1S O1S C1S 64.6(42) 9_443 12_453
C1S O1S C1S 135.8(46) 2_445 12_453
C1S O1S C1S 13.7(34) 9_443 12_453
C1S O1S C1S 125.1(97) 3_455 12_453
O1SA O1S C1S 20.2(54) 9_443 4_545
O1SA O1S C1S 104.9(79) . 4_545
O1S O1S C1S 77.5(53) 11_543 4_545
O1S O1S C1S 63.4(18) 3_455 4_545
O1S O1S C1S 61.9(47) 9_443 4_545
C1S O1S C1S 13.1(47) 2_445 4_545
C1S O1S C1S 132.5(84) 9_443 4_545
C1S O1S C1S 19.3(57) 3_455 4_545
C1S O1S C1S 126.5(31) 12_453 4_545
O1SA O1S C1S 104.8(79) 9_443 11_543
O1SA O1S C1S 20.2(54) . 11_543
O1S O1S C1S 77.5(53) 11_543 11_543
O1S O1S C1S 63.4(18) 3_455 11_543
O1S O1S C1S 61.9(47) 9_443 11_543
C1S O1S C1S 132.5(84) 2_445 11_543
C1S O1S C1S 13.1(47) 9_443 11_543
C1S O1S C1S 126.5(31) 3_455 11_543
C1S O1S C1S 19.3(57) 12_453 11_543
C1S O1S C1S 120.3(69) 4_545 11_543
O1SA O1S C1S 11.5(57) 9_443 .
O1SA O1S C1S 98.5(60) . .
O1S O1S C1S 65.0(25) 11_543 .
O1S O1S C1S 67.1(49) 3_455 .
O1S O1S C1S 54.9(28) 9_443 .
C1S O1S C1S 17.4(48) 2_445 .
C1S O1S C1S 127.0(32) 9_443 .
C1S O1S C1S 12.4(38) 3_455 .
C1S O1S C1S 118.4(62) 12_453 .
C1S O1S C1S 12.6(31) 4_545 .
C1S O1S C1S 116.3(33) 11_543 .
C1S C1S C1S 90.01(13) 4_545 3_455
C1S C1S C1S 45.0(2) 4_545 2_445
C1S C1S C1S 45.0(3) 3_455 2_445
C1S C1S O1SA 75.7(44) 4_545 9_443
C1S C1S O1SA 75.7(44) 3_455 9_443
C1S C1S O1SA 69.5(64) 2_445 9_443
C1S C1S O1S 99.2(100) 4_545 9_443
C1S C1S O1S 105.4(100) 3_455 9_443
C1S C1S O1S 107.5(27) 2_445 9_443
O1SA C1S O1S 38.2(41) 9_443 9_443
C1S C1S C2SA 85.0(100) 4_545 3_455
C1S C1S C2SA 147.1(34) 3_455 3_455
C1S C1S C2SA 122.2(100) 2_445 3_455
O1SA C1S C2SA 133.5(100) 9_443 3_455
O1S C1S C2SA 107.5(99) 9_443 3_455
C1S C1S C2SA 146.2(100) 4_545 2_445
C1S C1S C2SA 80.5(100) 3_455 2_445
C1S C1S C2SA 118.1(100) 2_445 2_445
O1SA C1S C2SA 131.5(100) 9_443 2_445
O1S C1S C2SA 114.6(48) 9_443 2_445
C2SA C1S C2SA 85.7(33) 3_455 2_445
C1S C1S C2S 83.1(100) 4_545 3_455
C1S C1S C2S 110.7(24) 3_455 3_455
C1S C1S C2S 99.5(88) 2_445 3_455
O1S C1S C2S 143.9(100) 9_443 3_455
C1S C1S C2S 110.6(33) 4_545 2_445
C1S C1S C2S 82.6(100) 3_455 2_445
C1S C1S C2S 99.1(100) 2_445 2_445
O1S C1S C2S 149.3(47) 9_443 2_445
C2S C1S C2S 39.4(19) 3_455 2_445
C1S C1S O1S 104.3(100) 4_545 11_543
C1S C1S O1S 67.1(100) 3_455 11_543
C1S C1S O1S 84.3(100) 2_445 11_543
O1SA C1S O1S 30.0(50) 9_443 11_543
O1S C1S O1S 38.7(24) 9_443 11_543
C2SA C1S O1S 145.5(85) 3_455 11_543
C2SA C1S O1S 101.6(62) 2_445 11_543
C2S C1S O1S 172.0(77) 3_455 11_543
C2S C1S O1S 133.3(91) 2_445 11_543
C1S C1S O1S 61.5(67) 4_545 3_455
C1S C1S O1S 98.3(99) 3_455 3_455
C1S C1S O1S 76.4(100) 2_445 3_455
O1SA C1S O1S 26.6(63) 9_443 3_455
O1S C1S O1S 38.1(23) 9_443 3_455
C2SA C1S O1S 107.6(100) 3_455 3_455
C2SA C1S O1S 151.7(48) 2_445 3_455
C2S C1S O1S 134.2(98) 3_455 3_455
C2S C1S O1S 172.0(57) 2_445 3_455
O1S C1S O1S 53.5(31) 11_543 3_455
C1S C1S C2S 57.3(20) 4_545 .
C1S C1S C2S 83.8(100) 3_455 .
C1S C1S C2S 62.7(86) 2_445 .
O1S C1S C2S 155.2(84) 9_443 .
C2S C1S C2S 36.8(18) 3_455 .
C2S C1S C2S 53.4(28) 2_445 .
O1S C1S C2S 146.4(73) 11_543 .
O1S C1S C2S 118.8(51) 3_455 .
C2S C2S C2S 90.00(4) 4_545 3_455
C2S C2S C2S 45.00(7) 4_545 2_445
C2S C2S C2S 45.00(4) 3_455 2_445
C2S C2S C1S 80.7(28) 4_545 4_545
C2S C2S C1S 70.4(53) 3_455 4_545
C2S C2S C1S 69.4(54) 2_445 4_545
C2S C2S C1S 70.2(50) 4_545 2_445
C2S C2S C1S 80.7(33) 3_455 2_445
C2S C2S C1S 69.3(26) 2_445 2_445
C1S C2S C1S 14.3(40) 4_545 2_445
C2S C2S C1S 72.4(52) 4_545 .
C2S C2S C1S 62.5(26) 3_455 .
C2S C2S C1S 57.3(29) 2_445 .
C1S C2S C1S 12.1(34) 4_545 .
C1S C2S C1S 18.2(57) 2_445 .
C2S C2S C1S 62.6(17) 4_545 3_455
C2S C2S C1S 72.3(41) 3_455 3_455
C2S C2S C1S 57.2(39) 2_445 3_455
C1S C2S C1S 18.2(42) 4_545 3_455
C1S C2S C1S 12.1(32) 2_445 3_455
C1S C2S C1S 12.8(33) . 3_455
C1S O1SA C1S 28.6(88) 9_443 12_453
C1S O1SA C1S 28.6(88) 9_443 11_543
C1S O1SA C1S 40.9(100) 12_453 11_543
C1S O1SA C1S 40.9(100) 9_443 10_553
C1S O1SA C1S 28.6(88) 12_453 10_553
C1S O1SA C1S 28.6(86) 11_543 10_553
C1S O1SA O1S 133.2(100) 9_443 11_543
C1S O1SA O1S 113.3(64) 12_453 11_543
C1S O1SA O1S 153.6(100) 11_543 11_543
C1S O1SA O1S 127.3(93) 10_553 11_543
C1S O1SA O1S 127.3(93) 9_443 3_455
C1S O1SA O1S 153.6(100) 12_453 3_455
C1S O1SA O1S 113.3(64) 11_543 3_455
C1S O1SA O1S 133.2(100) 10_553 3_455
O1S O1SA O1S 92.9(100) 11_543 3_455
C1S O1SA O1S 153.6(100) 9_443 9_443
C1S O1SA O1S 133.2(100) 12_453 9_443
C1S O1SA O1S 127.3(94) 11_543 9_443
C1S O1SA O1S 113.3(65) 10_553 9_443
O1S O1SA O1S 61.7(58) 11_543 9_443
O1S O1SA O1S 61.7(57) 3_455 9_443
C1S O1SA O1S 113.3(65) 9_443 .
C1S O1SA O1S 127.3(93) 12_453 .
C1S O1SA O1S 133.2(100) 11_543 .
C1S O1SA O1S 153.6(100) 10_553 .
O1S O1SA O1S 61.7(57) 11_543 .
O1S O1SA O1S 61.7(58) 3_455 .
O1S O1SA O1S 92.9(100) 9_443 .
C1S O1SA O1SA 159.5(65) 9_443 9_443
C1S O1SA O1SA 159.5(63) 12_453 9_443
C1S O1SA O1SA 159.5(63) 11_543 9_443
C1S O1SA O1SA 159.5(63) 10_553 9_443
O1S O1SA O1SA 46.5(51) 11_543 9_443
O1S O1SA O1SA 46.5(51) 3_455 9_443
O1S O1SA O1SA 46.5(50) 9_443 9_443
O1S O1SA O1SA 46.5(51) . 9_443
C1S O1SA C2SA 31.1(100) 9_443 11_543
C1S O1SA C2SA 32.6(88) 12_453 11_543
C1S O1SA C2SA 59.0(52) 11_543 11_543
C1S O1SA C2SA 59.9(100) 10_553 11_543
O1S O1SA C2SA 102.8(39) 11_543 11_543
O1S O1SA C2SA 141.0(41) 3_455 11_543
O1S O1SA C2SA 156.1(42) 9_443 11_543
O1S O1SA C2SA 94.8(38) . 11_543
O1SA O1SA C2SA 136.4(26) 9_443 11_543
C1S O1SA C2SA 32.6(88) 9_443 10_553
C1S O1SA C2SA 59.9(100) 12_453 10_553
C1S O1SA C2SA 31.1(100) 11_543 10_553
C1S O1SA C2SA 59.0(52) 10_553 10_553
O1S O1SA C2SA 156.1(42) 11_543 10_553
O1S O1SA C2SA 94.8(37) 3_455 10_553
O1S O1SA C2SA 141.0(41) 9_443 10_553
O1S O1SA C2SA 102.8(38) . 10_553
O1SA O1SA C2SA 136.4(26) 9_443 10_553
C2SA O1SA C2SA 58.3(30) 11_543 10_553
C1S O1SA C2SA 59.0(52) 9_443 9_443
C1S O1SA C2SA 31.1(100) 12_453 9_443
C1S O1SA C2SA 59.9(100) 11_543 9_443
C1S O1SA C2SA 32.6(89) 10_553 9_443
O1S O1SA C2SA 94.8(37) 11_543 9_443
O1S O1SA C2SA 156.1(42) 3_455 9_443
O1S O1SA C2SA 102.8(38) 9_443 9_443
O1S O1SA C2SA 141.0(41) . 9_443
O1SA O1SA C2SA 136.4(25) 9_443 9_443
C2SA O1SA C2SA 58.3(30) 11_543 9_443
C2SA O1SA C2SA 87.1(52) 10_553 9_443
C1S C2SA C1S 14.5(41) 4_545 2_445
C1S C2SA C1S 6.5(18) 4_545 .
C1S C2SA C1S 15.0(78) 2_445 .
C1S C2SA C1S 14.3(36) 4_545 3_455
C1S C2SA C1S 6.6(30) 2_445 3_455
C1S C2SA C1S 11.9(28) . 3_455
C1S C2SA C2SA 59.7(23) 4_545 4_545
C1S C2SA C2SA 46.8(45) 2_445 4_545
C1S C2SA C2SA 56.3(48) . 4_545
C1S C2SA C2SA 45.4(24) 3_455 4_545
C1S C2SA C2SA 47.4(41) 4_545 3_455
C1S C2SA C2SA 60.0(46) 2_445 3_455
C1S C2SA C2SA 45.0(34) . 3_455
C1S C2SA C2SA 55.8(30) 3_455 3_455
C2SA C2SA C2SA 90.00(2) 4_545 3_455
C1S C2SA O1SA 15.4(48) 4_545 9_443
C1S C2SA O1SA 15.9(29) 2_445 9_443
C1S C2SA O1SA 21.1(21) . 9_443
C1S C2SA O1SA 21.2(19) 3_455 9_443
C2SA C2SA O1SA 60.8(15) 4_545 9_443
C2SA C2SA O1SA 60.8(15) 3_455 9_443
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 2.661(3) . y
Cr2 Cr3 1.862(3) . y
Cr3 Cr4 2.644(3) . y
Cr4 Cr5 1.931(3) . y
Cr1 Cl1 2.506(9) . y
Cr5 Cl2 2.614(9) . y
Cr1 Cr5 0.457(4) 9_444 ?
Cr1 N1 2.105(5) 3_455 ?
Cr1 N1 2.105(5) . ?
Cr1 N1 2.105(5) 4_545 ?
Cr1 N1 2.105(5) 2_445 ?
Cr1 Cl2 2.157(8) 9_444 ?
Cr1 Cr4 2.389(3) 9_444 ?
Cr2 Cr4 0.272(4) 9_444 ?
Cr2 N2 2.026(5) 3_455 ?
Cr2 N2 2.026(5) 2_445 ?
Cr2 N2 2.026(5) . ?
Cr2 N2 2.026(5) 4_545 ?
Cr2 Cr5 2.204(3) 9_444 ?
Cr2 Cr3 2.372(2) 9_444 ?
Cr3 Cr3 0.510(3) 9_444 ?
Cr3 N3 2.060(3) 3_455 ?
Cr3 N3 2.060(3) . ?
Cr3 N3 2.060(3) 9_444 ?
Cr3 N3 2.060(3) 11_544 ?
Cr3 Cr4 2.134(2) 9_444 ?
Cr3 Cr2 2.372(2) 9_444 ?
Cr4 Cr2 0.272(4) 9_444 ?
Cr4 N2 2.015(5) 12_454 ?
Cr4 N2 2.015(5) 9_444 ?
Cr4 N2 2.015(5) 10_554 ?
Cr4 N2 2.015(5) 11_544 ?
Cr4 Cr3 2.134(2) 9_444 ?
Cr4 Cr1 2.389(3) 9_444 ?
Cr5 Cr1 0.457(4) 9_444 ?
Cr5 N1 2.102(5) 10_554 ?
Cr5 N1 2.102(5) 12_454 ?
Cr5 N1 2.102(5) 11_544 ?
Cr5 N1 2.102(5) 9_444 ?
Cr5 Cr2 2.204(3) 9_444 ?
Cl1 Cl2 0.35(2) 9_444 ?
Cl2 Cr1 2.156(8) 9_444 ?
N1 C1 1.318(12) . ?
N1 C5 1.369(7) . ?
N1 Cr5 2.102(5) 9_444 ?
N2 C5 1.364(7) . ?
N2 C6 1.379(7) . ?
N2 Cr4 2.015(5) 9_444 ?
C1 C2 1.353(12) . ?
C2 C3 1.359(14) . ?
C3 C4 1.341(10) . ?
C4 C5 1.410(9) . ?
N3 C6 1.471(5) 10_554 ?
N3 C6 1.471(5) . ?
N3 Cr3 2.060(3) 9_444 ?
C6 C7 1.395(9) . ?
C7 C8 1.453(7) . ?
C8 C7 1.453(7) 10_554 ?
N1' C5' 1.369(7) . ?
N1' C6' 1.377(6) . ?
N2' C5' 1.353(7) . ?
N2' C1' 1.404(13) . ?
C1' C2' 1.364(13) . ?
C2' C3' 1.472(15) . ?
C3' C4' 1.357(10) . ?
C4' C5' 1.416(9) . ?
C6' C7' 1.408(9) . ?
C6' C6' 2.038(10) 10_554 ?
O1S O1SA 0.81(4) 9_443 ?
O1S O1SA 0.81(4) . ?
O1S O1S 0.83(5) 11_543 ?
O1S O1S 0.83(5) 3_455 ?
O1S O1S 1.18(7) 9_443 ?
O1S C1S 1.21(5) 2_445 ?
O1S C1S 1.21(5) 9_443 ?
O1S C1S 1.29(4) 3_455 ?
O1S C1S 1.29(4) 12_453 ?
O1S C1S 1.32(7) 4_545 ?
O1S C1S 1.32(7) 11_543 ?
O1S C1S 1.40(3) . ?
C1S C1S 0.31(8) 4_545 ?
C1S C1S 0.31(9) 3_455 ?
C1S C1S 0.44(12) 2_445 ?
C1S O1SA 0.63(7) 9_443 ?
C1S O1S 1.21(5) 9_443 ?
C1S C2SA 1.23(8) 3_455 ?
C1S C2SA 1.24(10) 2_445 ?
C1S C2S 1.25(4) 3_455 ?
C1S C2S 1.25(5) 2_445 ?
C1S O1S 1.29(4) 11_543 ?
C1S O1S 1.32(7) 3_455 ?
C1S C2S 1.39(3) . ?
C2S C2S 0.84(4) 4_545 ?
C2S C2S 0.84(4) 3_455 ?
C2S C2S 1.19(5) 2_445 ?
C2S C1S 1.25(4) 4_545 ?
C2S C1S 1.25(5) 2_445 ?
C2S C1S 1.39(7) 3_455 ?
O1SA C1S 0.63(7) 9_443 ?
O1SA C1S 0.63(7) 12_453 ?
O1SA C1S 0.63(7) 11_543 ?
O1SA C1S 0.63(7) 10_553 ?
O1SA O1S 0.81(4) 11_543 ?
O1SA O1S 0.81(4) 3_455 ?
O1SA O1S 0.81(4) 9_443 ?
O1SA O1SA 1.12(15) 9_443 ?
O1SA C2SA 1.72(6) 11_543 ?
O1SA C2SA 1.72(6) 10_553 ?
O1SA C2SA 1.72(6) 9_443 ?
C2SA C1S 1.23(8) 4_545 ?
C2SA C1S 1.24(10) 2_445 ?
C2SA C1S 1.51(12) 3_455 ?
C2SA C2SA 1.68(6) 4_545 ?
C2SA C2SA 1.68(6) 3_455 ?
C2SA O1SA 1.72(7) 9_443 ?
