#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:31:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180266 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/52/7115216.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_7115216
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_compound_source        synthesis
_chemical_formula_structural     Cr5(tpda)4Cl2.2Et2O.4CHCl3
_chemical_formula_sum            'C72 H68 Cl14 Cr5 N20 O2'
_chemical_formula_weight         2001.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.780(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.4170(10)
_cell_length_b                   13.9755(2)
_cell_length_c                   24.8327(7)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      9.05
_cell_volume                     8291.6(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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22906
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.17
_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    1.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'diamond-shaped plates'
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    nonref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0469
_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)+(0.0234P)²+34.6359P] where  P=(Fo²+2Fc²)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_obs         0.1024
_reflns_number_observed          6263
_reflns_number_total             7260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906727b.txt
_cod_data_source_block           M2Et2O4CHCl3
_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^)+(0.0234P)^2^+34.6359P] 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^)+(0.0234P)^2^+34.6359P] 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        8291.6(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.31686(6) 0.11698(12) 0.19682(8) 0.0179(2) Uiso 0.50 d P
Cr2 Cr 0.41855(10) 0.1129(3) 0.2229(2) 0.0155(5) Uani 0.50 d P
Cr3 Cr 0.49336(5) 0.11296(4) 0.24687(7) 0.0130(2) Uiso 0.50 d P
Cr4 Cr 0.59763(10) 0.1126(3) 0.2803(2) 0.0150(5) Uani 0.50 d P
Cr5 Cr 0.67499(6) 0.11547(12) 0.30161(8) 0.0179(2) Uiso 0.50 d P
Cl1 Cl 0.22074(3) 0.11954(6) 0.17250(4) 0.0309(2) Uani 1 d .
N1 N 0.30798(10) 0.2320(2) 0.13628(11) 0.0201(5) Uani 1 d .
N2 N 0.40388(10) 0.2492(2) 0.19185(11) 0.0191(5) Uani 1 d .
N3 N 0.5000 0.2591(2) 0.2500 0.0173(7) Uani 1 d S
N4 N 0.34564(10) 0.0006(2) 0.26317(11) 0.0205(5) Uani 1 d .
N5 N 0.42054(9) -0.0235(2) 0.25310(11) 0.0190(5) Uani 1 d .
N6 N 0.5000 -0.0334(2) 0.2500 0.0171(7) Uani 1 d S
N7 N 0.30414(10) 0.0178(2) 0.12437(11) 0.0198(5) Uani 1 d .
N8 N 0.38647(9) 0.0620(2) 0.13361(11) 0.0190(5) Uani 1 d .
N9 N 0.47266(9) 0.1075(2) 0.15475(11) 0.0171(5) Uani 1 d .
N10 N 0.43816(9) 0.1575(2) 0.31049(11) 0.0194(5) Uani 1 d .
N11 N 0.34994(10) 0.2170(2) 0.27272(11) 0.0214(5) Uani 1 d .
C1 C 0.25585(13) 0.2571(2) 0.08892(15) 0.0267(7) Uani 1 d .
H1A H 0.2271(13) 0.2205(22) 0.0836(15) 0.018(8) Uiso 1 d .
C2 C 0.24453(14) 0.3303(2) 0.0467(2) 0.0330(8) Uani 1 d .
H2A H 0.2076(16) 0.3446(26) 0.0151(17) 0.033(9) Uiso 1 d .
C3 C 0.28940(14) 0.3784(2) 0.0520(2) 0.0321(8) Uani 1 d .
H3A H 0.2831(14) 0.4240(25) 0.0239(16) 0.023(8) Uiso 1 d .
C4 C 0.34285(14) 0.3543(2) 0.0995(2) 0.0276(7) Uani 1 d .
H4A H 0.3752(15) 0.3846(24) 0.1045(16) 0.028(9) Uiso 1 d .
C5 C 0.35225(12) 0.2814(2) 0.14335(14) 0.0203(6) Uani 1 d .
C6 C 0.45028(12) 0.3078(2) 0.21966(14) 0.0201(6) Uani 1 d .
C7 C 0.44985(14) 0.4070(2) 0.2220(2) 0.0340(8) Uani 1 d .
H7A H 0.4178(17) 0.4393(28) 0.2050(18) 0.040(11) Uiso 1 d .
C8 C 0.5000 0.4554(3) 0.2500 0.0412(13) Uani 1 d S
H8A H 0.5000 0.5189(42) 0.2500 0.041(15) Uiso 1 d S
C9 C 0.31698(13) -0.0201(2) 0.2911(2) 0.0277(7) Uani 1 d .
H9A H 0.2875(16) 0.0177(27) 0.2790(17) 0.035(10) Uiso 1 d .
C10 C 0.3314(2) -0.0910(3) 0.3351(2) 0.0350(8) Uani 1 d .
H10A H 0.3118(17) -0.1026(28) 0.3548(19) 0.044(11) Uiso 1 d .
C11 C 0.3801(2) -0.1425(2) 0.3549(2) 0.0335(8) Uani 1 d .
H11A H 0.3927(14) -0.1890(27) 0.3873(17) 0.034(10) Uiso 1 d .
C12 C 0.41046(14) -0.1224(2) 0.3285(2) 0.0273(7) Uani 1 d .
H12A H 0.4450(15) -0.1558(25) 0.3423(16) 0.027(9) Uiso 1 d .
C13 C 0.39244(12) -0.0514(2) 0.28124(13) 0.0201(6) Uani 1 d .
C14 C 0.45933(11) -0.0819(2) 0.25231(13) 0.0184(6) Uani 1 d .
C15 C 0.45746(13) -0.1814(2) 0.24930(15) 0.0238(6) Uani 1 d .
H15A H 0.4296(15) -0.2115(25) 0.2475(16) 0.029(9) Uiso 1 d .
C16 C 0.5000 -0.2304(3) 0.2500 0.0265(10) Uani 1 d S
H16A H 0.5000 -0.2996(40) 0.2500 0.039(14) Uiso 1 d S
C17 C 0.25870(12) -0.0392(2) 0.10002(15) 0.0240(6) Uani 1 d .
H17A H 0.2382(14) -0.0240(24) 0.1137(16) 0.024(9) Uiso 1 d .
C18 C 0.24612(13) -0.1110(2) 0.0569(2) 0.0295(7) Uani 1 d .
H18A H 0.2135(15) -0.1504(26) 0.0425(17) 0.033(9) Uiso 1 d .
C19 C 0.28408(14) -0.1287(2) 0.0390(2) 0.0311(7) Uani 1 d .
H19A H 0.2785(16) -0.1790(29) 0.0118(19) 0.043(11) Uiso 1 d .
C20 C 0.33107(14) -0.0730(2) 0.0636(2) 0.0267(7) Uani 1 d .
H20A H 0.3566(17) -0.0850(28) 0.0509(18) 0.042(11) Uiso 1 d .
C21 C 0.34047(11) 0.0026(2) 0.10499(13) 0.0192(6) Uani 1 d .
C22 C 0.42021(11) 0.0747(2) 0.10985(13) 0.0180(6) Uani 1 d .
C23 C 0.40549(12) 0.0616(2) 0.04688(14) 0.0233(6) Uani 1 d .
H23A H 0.3681(14) 0.0398(23) 0.0131(16) 0.023(8) Uiso 1 d .
C24 C 0.44481(13) 0.0782(2) 0.03151(15) 0.0273(7) Uani 1 d .
H24A H 0.4359(15) 0.0654(25) -0.0112(18) 0.032(9) Uiso 1 d .
C25 C 0.50240(13) 0.1116(2) 0.42303(15) 0.0255(7) Uani 1 d .
H25A H 0.4763(16) 0.1191(25) 0.4308(17) 0.031(10) Uiso 1 d .
C26 C 0.48952(11) 0.1278(2) 0.36109(13) 0.0180(6) Uani 1 d .
C27 C 0.40571(12) 0.2220(2) 0.31793(14) 0.0201(6) Uani 1 d .
C28 C 0.42724(14) 0.2952(2) 0.3641(2) 0.0296(7) Uani 1 d .
H28A H 0.4644(15) 0.2962(24) 0.3926(17) 0.028(9) Uiso 1 d .
C29 C 0.3918(2) 0.3630(3) 0.3625(2) 0.0371(8) Uani 1 d .
H29A H 0.4064(18) 0.4144(33) 0.3912(21) 0.058(13) Uiso 1 d .
C30 C 0.3348(2) 0.3580(3) 0.3159(2) 0.0373(8) Uani 1 d .
H30A H 0.3112(15) 0.4040(26) 0.3162(17) 0.032(9) Uiso 1 d .
C31 C 0.31627(13) 0.2850(2) 0.2728(2) 0.0275(7) Uani 1 d .
H31A H 0.2795(15) 0.2796(24) 0.2403(17) 0.028(9) Uiso 1 d .
C32 C 0.1791(2) 0.1202(3) 0.2772(2) 0.0458(10) Uani 1 d .
H32A H 0.1955(16) 0.1164(26) 0.2544(18) 0.034(10) Uiso 1 d .
C33 C 0.0955(2) 0.1065(3) 0.0340(2) 0.0388(9) Uani 1 d .
H33A H 0.1263(18) 0.1081(28) 0.0779(21) 0.046(11) Uiso 1 d .
Cl2 Cl 0.19517(5) 0.23260(8) 0.31409(6) 0.0603(3) Uani 1 d .
Cl3 Cl 0.10635(5) 0.10740(8) 0.22282(6) 0.0614(3) Uani 1 d .
Cl4 Cl 0.20413(6) 0.02802(9) 0.33412(6) 0.0684(3) Uani 1 d .
Cl5 Cl 0.10203(5) 0.20598(8) -0.00362(6) 0.0583(3) Uani 1 d .
Cl6 Cl 0.03512(5) 0.11622(9) 0.03629(6) 0.0592(3) Uani 1 d .
Cl7 Cl 0.09636(7) -0.00027(9) -0.00109(8) 0.0816(4) Uani 1 d .
O1 O 0.12023(10) 0.7567(2) 0.97904(12) 0.0417(6) Uani 1 d .
C34 C 0.1112(2) 0.8469(4) 0.8929(2) 0.0575(12) Uani 1 d .
H34A H 0.0811(21) 0.8749(34) 0.8478(25) 0.069(15) Uiso 1 d .
H34B H 0.1396(27) 0.8095(47) 0.8896(30) 0.108(22) Uiso 1 d .
H34C H 0.1277(20) 0.8977(35) 0.9143(23) 0.056(14) Uiso 1 d .
C35 C 0.0815(2) 0.7888(3) 0.9162(2) 0.0509(11) Uani 1 d .
H35A H 0.0526(18) 0.8263(31) 0.9128(19) 0.046(12) Uiso 1 d .
H35B H 0.0640(19) 0.7336(36) 0.8956(22) 0.061(14) Uiso 1 d .
C36 C 0.0958(2) 0.7004(3) 1.0049(2) 0.0447(9) Uani 1 d .
H36A H 0.0691(15) 0.6508(28) 0.9680(18) 0.038(10) Uiso 1 d .
H36B H 0.0723(17) 0.7446(29) 1.0127(19) 0.044(11) Uiso 1 d .
C37 C 0.1412(2) 0.6586(4) 1.0672(2) 0.0546(11) Uani 1 d .
H37A H 0.1245(25) 0.6188(43) 1.0877(29) 0.098(20) Uiso 1 d .
H37B H 0.1621(20) 0.7072(36) 1.0907(23) 0.058(14) Uiso 1 d .
H37C H 0.1654(21) 0.6194(35) 1.0637(23) 0.066(15) Uiso 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'
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'
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
Cl1 Cr1 Cr2 179.54(12) . . y
Cr1 Cr2 Cr3 176.3(2) . . y
Cr2 Cr3 Cr4 179.86(12) . . y
Cr3 Cr4 Cr5 177.3(2) . . y
Cr4 Cr5 Cl1 178.57(15) . 2_655 y
Cr5 Cr1 N11 89.3(9) 2_655 . ?
Cr5 Cr1 N1 84.6(9) 2_655 . ?
N11 Cr1 N1 87.44(11) . . ?
Cr5 Cr1 N4 81.9(9) 2_655 . ?
N11 Cr1 N4 90.93(11) . . ?
N1 Cr1 N4 166.46(12) . . ?
Cr5 Cr1 N7 76.3(9) 2_655 . ?
N11 Cr1 N7 165.52(12) . . ?
N1 Cr1 N7 89.67(11) . . ?
N4 Cr1 N7 88.56(11) . . ?
Cr5 Cr1 Cr4 5.6(8) 2_655 2_655 ?
N11 Cr1 Cr4 83.73(14) . 2_655 ?
N1 Cr1 Cr4 83.91(14) . 2_655 ?
N4 Cr1 Cr4 82.55(14) . 2_655 ?
N7 Cr1 Cr4 81.85(14) . 2_655 ?
Cr5 Cr1 Cl1 174.3(9) 2_655 . ?
N11 Cr1 Cl1 96.20(9) . . ?
N1 Cr1 Cl1 97.17(9) . . ?
N4 Cr1 Cl1 96.37(9) . . ?
N7 Cr1 Cl1 98.24(9) . . ?
Cr4 Cr1 Cl1 178.91(14) 2_655 . ?
Cr5 Cr1 Cr2 5.4(8) 2_655 . ?
N11 Cr1 Cr2 83.97(12) . . ?
N1 Cr1 Cr2 83.26(12) . . ?
N4 Cr1 Cr2 83.20(12) . . ?
N7 Cr1 Cr2 81.60(12) . . ?
Cr4 Cr1 Cr2 0.7(2) 2_655 . ?
Cr4 Cr2 Cr3 173.4(13) 2_655 . ?
Cr4 Cr2 N2 87.6(11) 2_655 . ?
Cr3 Cr2 N2 94.9(2) . . ?
Cr4 Cr2 N8 89.7(11) 2_655 . ?
Cr3 Cr2 N8 96.3(2) . . ?
N2 Cr2 N8 92.1(2) . . ?
Cr4 Cr2 N10 80.8(11) 2_655 . ?
Cr3 Cr2 N10 93.0(2) . . ?
N2 Cr2 N10 90.0(2) . . ?
N8 Cr2 N10 170.2(2) . . ?
Cr4 Cr2 N5 82.6(11) 2_655 . ?
Cr3 Cr2 N5 94.8(2) . . ?
N2 Cr2 N5 170.1(2) . . ?
N8 Cr2 N5 88.9(2) . . ?
N10 Cr2 N5 87.4(2) . . ?
Cr4 Cr2 Cr3 172.1(13) 2_655 2_655 ?
Cr3 Cr2 Cr3 1.24(9) . 2_655 ?
N2 Cr2 Cr3 95.31(15) . 2_655 ?
N8 Cr2 Cr3 97.5(2) . 2_655 ?
N10 Cr2 Cr3 91.9(2) . 2_655 ?
N5 Cr2 Cr3 94.32(15) . 2_655 ?
Cr4 Cr2 Cr5 3.7(10) 2_655 2_655 ?
Cr3 Cr2 Cr5 176.7(2) . 2_655 ?
N2 Cr2 Cr5 85.23(13) . 2_655 ?
N8 Cr2 Cr5 86.96(14) . 2_655 ?
N10 Cr2 Cr5 83.67(14) . 2_655 ?
N5 Cr2 Cr5 85.00(13) . 2_655 ?
Cr3 Cr2 Cr5 175.5(2) 2_655 2_655 ?
Cr4 Cr2 Cr1 3.6(10) 2_655 . ?
N2 Cr2 Cr1 84.94(12) . . ?
N8 Cr2 Cr1 87.37(13) . . ?
N10 Cr2 Cr1 83.27(12) . . ?
N5 Cr2 Cr1 85.27(12) . . ?
Cr3 Cr2 Cr1 175.1(2) 2_655 . ?
Cr5 Cr2 Cr1 0.49(8) 2_655 . ?
Cr3 Cr3 Cr2 171.5(6) 2_655 . ?
Cr3 Cr3 N9 95.4(6) 2_655 . ?
Cr2 Cr3 N9 93.1(2) . . ?
Cr3 Cr3 N3 85.51(3) 2_655 . ?
Cr2 Cr3 N3 94.48(13) . . ?
N9 Cr3 N3 92.57(8) . . ?
Cr3 Cr3 N6 85.52(3) 2_655 . ?
Cr2 Cr3 N6 94.41(13) . . ?
N9 Cr3 N6 88.26(8) . . ?
N3 Cr3 N6 171.02(7) . . ?
Cr3 Cr3 N9 75.8(6) 2_655 2_655 ?
Cr2 Cr3 N9 95.7(2) . 2_655 ?
N9 Cr3 N9 170.21(8) . 2_655 ?
N3 Cr3 N9 91.00(8) . 2_655 ?
N6 Cr3 N9 86.81(7) . 2_655 ?
Cr3 Cr3 Cr2 7.3(5) 2_655 2_655 ?
Cr2 Cr3 Cr2 178.76(9) . 2_655 ?
N9 Cr3 Cr2 88.10(14) . 2_655 ?
N3 Cr3 Cr2 85.57(11) . 2_655 ?
N6 Cr3 Cr2 85.52(11) . 2_655 ?
N9 Cr3 Cr2 83.09(14) 2_655 2_655 ?
Cr3 Cr3 Cr4 170.3(6) 2_655 2_655 ?
Cr2 Cr3 Cr4 1.2(2) . 2_655 ?
N9 Cr3 Cr4 94.36(14) . 2_655 ?
N3 Cr3 Cr4 94.54(11) . 2_655 ?
N6 Cr3 Cr4 94.31(11) . 2_655 ?
N9 Cr3 Cr4 94.45(14) 2_655 2_655 ?
Cr2 Cr3 Cr4 177.5(2) 2_655 2_655 ?
Cr3 Cr3 Cr4 8.5(5) 2_655 . ?
N9 Cr3 Cr4 86.83(12) . . ?
N3 Cr3 Cr4 85.66(9) . . ?
N6 Cr3 Cr4 85.46(9) . . ?
N9 Cr3 Cr4 84.35(12) 2_655 . ?
Cr2 Cr3 Cr4 1.3(2) 2_655 . ?
Cr4 Cr3 Cr4 178.79(8) 2_655 . ?
Cr2 Cr4 Cr5 175.5(12) 2_655 . ?
Cr2 Cr4 N10 87.2(11) 2_655 2_655 ?
Cr5 Cr4 N10 96.3(2) . 2_655 ?
Cr2 Cr4 N5 85.5(11) 2_655 2_655 ?
Cr5 Cr4 N5 97.4(2) . 2_655 ?
N10 Cr4 N5 88.4(2) 2_655 2_655 ?
Cr2 Cr4 N2 80.4(11) 2_655 2_655 ?
Cr5 Cr4 N2 96.6(2) . 2_655 ?
N10 Cr4 N2 89.9(2) 2_655 2_655 ?
N5 Cr4 N2 165.92(15) 2_655 2_655 ?
Cr2 Cr4 N8 78.4(11) 2_655 2_655 ?
Cr5 Cr4 N8 98.2(2) . 2_655 ?
N10 Cr4 N8 165.43(15) 2_655 2_655 ?
N5 Cr4 N8 88.1(2) 2_655 2_655 ?
N2 Cr4 N8 90.1(2) 2_655 2_655 ?
Cr2 Cr4 Cr1 175.7(12) 2_655 2_655 ?
Cr5 Cr4 Cr1 0.61(9) . 2_655 ?
N10 Cr4 Cr1 95.7(2) 2_655 2_655 ?
N5 Cr4 Cr1 97.7(2) 2_655 2_655 ?
N2 Cr4 Cr1 96.4(2) 2_655 2_655 ?
N8 Cr4 Cr1 98.7(2) 2_655 2_655 ?
Cr2 Cr4 Cr3 5.4(10) 2_655 2_655 ?
Cr5 Cr4 Cr3 178.2(2) . 2_655 ?
N10 Cr4 Cr3 82.19(13) 2_655 2_655 ?
N5 Cr4 Cr3 83.37(12) 2_655 2_655 ?
N2 Cr4 Cr3 82.55(12) 2_655 2_655 ?
N8 Cr4 Cr3 83.37(13) 2_655 2_655 ?
Cr1 Cr4 Cr3 177.6(2) 2_655 2_655 ?
Cr2 Cr4 Cr3 6.6(11) 2_655 . ?
N10 Cr4 Cr3 81.07(12) 2_655 . ?
N5 Cr4 Cr3 82.97(12) 2_655 . ?
N2 Cr4 Cr3 82.96(11) 2_655 . ?
N8 Cr4 Cr3 84.48(12) 2_655 . ?
Cr1 Cr4 Cr3 176.7(2) 2_655 . ?
Cr3 Cr4 Cr3 1.19(7) 2_655 . ?
Cr1 Cr5 Cr4 173.8(9) 2_655 . ?
Cr1 Cr5 N7 98.0(9) 2_655 2_655 ?
Cr4 Cr5 N7 88.13(15) . 2_655 ?
Cr1 Cr5 N1 89.6(9) 2_655 2_655 ?
Cr4 Cr5 N1 89.59(15) . 2_655 ?
N7 Cr5 N1 91.01(11) 2_655 2_655 ?
Cr1 Cr5 N4 92.3(9) 2_655 2_655 ?
Cr4 Cr5 N4 88.32(15) . 2_655 ?
N7 Cr5 N4 90.16(11) 2_655 2_655 ?
N1 Cr5 N4 177.57(12) 2_655 2_655 ?
Cr1 Cr5 N11 84.9(9) 2_655 2_655 ?
Cr4 Cr5 N11 88.91(15) . 2_655 ?
N7 Cr5 N11 176.69(13) 2_655 2_655 ?
N1 Cr5 N11 87.47(11) 2_655 2_655 ?
N4 Cr5 N11 91.25(12) 2_655 2_655 ?
Cr1 Cr5 Cr2 174.1(9) 2_655 2_655 ?
Cr4 Cr5 Cr2 0.8(2) . 2_655 ?
N7 Cr5 Cr2 87.75(13) 2_655 2_655 ?
N1 Cr5 Cr2 88.89(13) 2_655 2_655 ?
N4 Cr5 Cr2 89.03(13) 2_655 2_655 ?
N11 Cr5 Cr2 89.27(13) 2_655 2_655 ?
Cr1 Cr5 Cl1 5.3(8) 2_655 2_655 ?
N7 Cr5 Cl1 93.00(9) 2_655 2_655 ?
N1 Cr5 Cl1 91.27(9) 2_655 2_655 ?
N4 Cr5 Cl1 90.79(9) 2_655 2_655 ?
N11 Cr5 Cl1 89.98(9) 2_655 2_655 ?
Cr2 Cr5 Cl1 179.23(13) 2_655 2_655 ?
Cr1 Cl1 Cr5 0.46(7) . 2_655 ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Cr5 123.2(2) . 2_655 ?
C5 N1 Cr5 117.8(2) . 2_655 ?
C1 N1 Cr1 117.9(2) . . ?
C5 N1 Cr1 123.1(2) . . ?
Cr5 N1 Cr1 5.79(8) 2_655 . ?
C5 N2 C6 121.4(2) . . ?
C5 N2 Cr2 123.2(2) . . ?
C6 N2 Cr2 115.3(2) . . ?
C5 N2 Cr4 113.3(2) . 2_655 ?
C6 N2 Cr4 125.2(2) . 2_655 ?
Cr2 N2 Cr4 11.96(10) . 2_655 ?
C6 N3 C6 120.4(3) . 2_655 ?
C6 N3 Cr3 124.2(2) . 2_655 ?
C6 N3 Cr3 115.3(2) 2_655 2_655 ?
C6 N3 Cr3 115.3(2) . . ?
C6 N3 Cr3 124.2(2) 2_655 . ?
Cr3 N3 Cr3 8.99(7) 2_655 . ?
C9 N4 C13 117.9(3) . . ?
C9 N4 Cr5 123.6(2) . 2_655 ?
C13 N4 Cr5 118.3(2) . 2_655 ?
C9 N4 Cr1 118.1(2) . . ?
C13 N4 Cr1 123.9(2) . . ?
Cr5 N4 Cr1 5.74(8) 2_655 . ?
C13 N5 C14 121.9(2) . . ?
C13 N5 Cr4 112.7(2) . 2_655 ?
C14 N5 Cr4 125.3(2) . 2_655 ?
C13 N5 Cr2 123.1(2) . . ?
C14 N5 Cr2 114.2(2) . . ?
Cr4 N5 Cr2 11.93(10) 2_655 . ?
C14 N6 C14 120.6(3) . 2_655 ?
C14 N6 Cr3 115.7(2) . . ?
C14 N6 Cr3 123.7(2) 2_655 . ?
C14 N6 Cr3 123.7(2) . 2_655 ?
C14 N6 Cr3 115.7(2) 2_655 2_655 ?
Cr3 N6 Cr3 8.97(7) . 2_655 ?
C17 N7 C21 118.1(3) . . ?
C17 N7 Cr5 121.6(2) . 2_655 ?
C21 N7 Cr5 119.9(2) . 2_655 ?
C17 N7 Cr1 116.3(2) . . ?
C21 N7 Cr1 125.3(2) . . ?
Cr5 N7 Cr1 5.68(8) 2_655 . ?
C21 N8 C22 122.8(2) . . ?
C21 N8 Cr2 121.2(2) . . ?
C22 N8 Cr2 114.7(2) . . ?
C21 N8 Cr4 110.9(2) . 2_655 ?
C22 N8 Cr4 125.9(2) . 2_655 ?
Cr2 N8 Cr4 11.86(10) . 2_655 ?
C26 N9 C22 121.1(2) 2_655 . ?
C26 N9 Cr3 121.7(2) 2_655 . ?
C22 N9 Cr3 117.0(2) . . ?
C26 N9 Cr3 113.2(2) 2_655 2_655 ?
C22 N9 Cr3 125.1(2) . 2_655 ?
Cr3 N9 Cr3 8.81(7) . 2_655 ?
C27 N10 C26 122.2(2) . . ?
C27 N10 Cr4 112.8(2) . 2_655 ?
C26 N10 Cr4 125.0(2) . 2_655 ?
C27 N10 Cr2 122.1(2) . . ?
C26 N10 Cr2 115.2(2) . . ?
Cr4 N10 Cr2 12.00(10) 2_655 . ?
C31 N11 C27 118.2(3) . . ?
C31 N11 Cr1 119.6(2) . . ?
C27 N11 Cr1 121.8(2) . . ?
C31 N11 Cr5 124.7(2) . 2_655 ?
C27 N11 Cr5 116.3(2) . 2_655 ?
Cr1 N11 Cr5 5.79(8) . 2_655 ?
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 117.8(3) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 C5 120.2(3) . . ?
N1 C5 N2 114.9(2) . . ?
N1 C5 C4 119.5(3) . . ?
N2 C5 C4 125.5(3) . . ?
N3 C6 N2 113.8(2) . . ?
N3 C6 C7 120.2(3) . . ?
N2 C6 C7 125.9(3) . . ?
C8 C7 C6 118.7(3) . . ?
C7 C8 C7 121.3(4) 2_655 . ?
N4 C9 C10 124.2(3) . . ?
C9 C10 C11 118.0(3) . . ?
C12 C11 C10 119.4(3) . . ?
C11 C12 C13 120.4(3) . . ?
N4 C13 N5 114.5(2) . . ?
N4 C13 C12 120.1(3) . . ?
N5 C13 C12 125.2(3) . . ?
N6 C14 N5 114.0(2) . . ?
N6 C14 C15 120.1(3) . . ?
N5 C14 C15 125.7(3) . . ?
C16 C15 C14 119.1(3) . . ?
C15 C16 C15 120.6(4) . 2_655 ?
N7 C17 C18 124.4(3) . . ?
C17 C18 C19 117.5(3) . . ?
C20 C19 C18 119.6(3) . . ?
C19 C20 C21 120.6(3) . . ?
N7 C21 N8 114.2(2) . . ?
N7 C21 C20 119.7(3) . . ?
N8 C21 C20 125.9(3) . . ?
N9 C22 N8 113.3(2) . . ?
N9 C22 C23 119.4(3) . . ?
N8 C22 C23 127.2(3) . . ?
C24 C23 C22 119.4(3) . . ?
C25 C24 C23 120.9(3) 2_655 . ?
C24 C25 C26 118.5(3) 2_655 . ?
N9 C26 N10 114.4(2) 2_655 . ?
N9 C26 C25 120.6(3) 2_655 . ?
N10 C26 C25 124.9(3) . . ?
N11 C27 N10 115.0(2) . . ?
N11 C27 C28 120.6(3) . . ?
N10 C27 C28 124.1(3) . . ?
C29 C28 C27 119.5(3) . . ?
C28 C29 C30 119.8(3) . . ?
C31 C30 C29 118.1(3) . . ?
N11 C31 C30 123.8(3) . . ?
Cl2 C32 Cl4 111.1(2) . . ?
Cl2 C32 Cl3 111.0(2) . . ?
Cl4 C32 Cl3 109.8(2) . . ?
Cl7 C33 Cl5 112.6(2) . . ?
Cl7 C33 Cl6 111.3(2) . . ?
Cl5 C33 Cl6 110.2(2) . . ?
C35 O1 C36 113.5(3) . . ?
O1 C35 C34 109.6(4) . . ?
O1 C36 C37 109.1(4) . . ?
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 2.598(3) . y
Cr2 Cr3 1.872(2) . y
Cr3 Cr4 2.609(2) . y
Cr4 Cr5 1.963(3) . y
Cr1 Cl1 2.458(2) . y
Cr5 Cl1 2.671(2) 2_655 y
Cr1 Cr4 2.176(3) 2_655 ?
Cr1 Cr5 0.214(3) 2_655 ?
Cr2 Cr4 0.423(3) 2_655 ?
Cr2 Cr3 2.190(2) 2_655 ?
Cr2 Cr5 2.385(2) 2_655 ?
Cr3 Cr3 0.321(2) 2_655 ?
Cr3 Cr2 2.190(2) 2_655 ?
Cr3 Cr4 2.292(2) 2_655 ?
Cr4 Cr2 0.422(3) 2_655 ?
Cr4 Cr1 2.176(3) 2_655 ?
Cr4 Cr3 2.292(2) 2_655 ?
Cr5 Cr1 0.214(3) 2_655 ?
Cr5 Cr2 2.385(2) 2_655 ?
Cl1 Cr5 2.671(2) 2_655 ?
Cr1 N1 2.121(3) . y
Cr1 N4 2.138(3) . y
Cr1 N7 2.142(3) . y
Cr1 N11 2.115(3) . y
Cr2 N2 2.011(5) . y
Cr2 N5 2.038(5) . y
Cr2 N8 2.015(5) . y
Cr2 N10 2.030(5) . y
Cr3 N3 2.048(3) . y
Cr3 N6 2.052(3) . y
Cr3 N9 2.032(3) . y
Cr3 N9 2.086(3) 2_655 y
Cr4 N2 2.038(5) 2_655 y
Cr4 N5 2.027(5) 2_655 y
Cr4 N8 2.057(5) 2_655 y
Cr4 N10 2.006(5) 2_655 y
Cr5 N1 2.112(3) 2_655 y
Cr5 N4 2.118(3) 2_655 y
Cr5 N7 2.101(3) 2_655 y
Cr5 N11 2.123(3) 2_655 y
N1 C1 1.347(4) . ?
N1 C5 1.360(4) . ?
N1 Cr5 2.111(3) 2_655 ?
N2 C5 1.376(4) . ?
N2 C6 1.379(4) . ?
N2 Cr4 2.038(5) 2_655 ?
N3 C6 1.369(3) . ?
N3 C6 1.369(3) 2_655 ?
N3 Cr3 2.048(3) 2_655 ?
N4 C9 1.356(4) . ?
N4 C13 1.360(4) . ?
N4 Cr5 2.118(3) 2_655 ?
N5 C13 1.372(4) . ?
N5 C14 1.380(4) . ?
N5 Cr4 2.027(5) 2_655 ?
N6 C14 1.367(3) . ?
N6 C14 1.367(3) 2_655 ?
N6 Cr3 2.052(3) 2_655 ?
N7 C17 1.350(4) . ?
N7 C21 1.371(4) . ?
N7 Cr5 2.101(3) 2_655 ?
N8 C21 1.377(4) . ?
N8 C22 1.383(4) . ?
N8 Cr4 2.057(5) 2_655 ?
N9 C26 1.359(4) 2_655 ?
N9 C22 1.369(3) . ?
N9 Cr3 2.086(3) 2_655 ?
N10 C27 1.372(4) . ?
N10 C26 1.377(4) . ?
N10 Cr4 2.006(5) 2_655 ?
N11 C31 1.349(4) . ?
N11 C27 1.360(4) . ?
N11 Cr5 2.123(3) 2_655 ?
C1 C2 1.373(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.368(5) . ?
C4 C5 1.406(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.378(4) . ?
C8 C7 1.378(4) 2_655 ?
C9 C10 1.364(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.366(5) . ?
C12 C13 1.406(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.381(4) . ?
C16 C15 1.381(4) 2_655 ?
C17 C18 1.366(5) . ?
C18 C19 1.393(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.396(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.381(4) 2_655 ?
C25 C24 1.382(4) 2_655 ?
C25 C26 1.393(4) . ?
C26 N9 1.359(4) 2_655 ?
C27 C28 1.405(4) . ?
C28 C29 1.367(5) . ?
C29 C30 1.393(5) . ?
C30 C31 1.362(5) . ?
C32 Cl2 1.750(4) . ?
C32 Cl4 1.754(4) . ?
C32 Cl3 1.762(4) . ?
C33 Cl7 1.734(4) . ?
C33 Cl5 1.739(4) . ?
C33 Cl6 1.754(4) . ?
O1 C35 1.410(5) . ?
O1 C36 1.413(5) . ?
C34 C35 1.496(7) . ?
C36 C37 1.497(6) . ?
