#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:07:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178935 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/64/4116453.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_4116453
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Carlos A. Murillo'
'Isabel Pascual'
'Hong-Cai Zhou'
_publ_section_title
;
 Remarkable Effects of Axial π* Coordination on the Cr-Cr Quadruple Bond
 in Dichromium Paddlewheel Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6856
_journal_page_last               6861
_journal_paper_doi               10.1021/ja9912675
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        synthesized
_chemical_formula_moiety         'Cr2 (C17 H16 N3)4, (C H2 Cl2)'
_chemical_formula_structural     'Cr2 (DPhIP)4, CH2Cl2'
_chemical_formula_sum            'C69 H66 Cl2 Cr2 N12'
_chemical_formula_weight         1238.24
_chemical_name_systematic
; 
 Tetrakis(2,6-diphenyliminopiperidinato)dichromium(II) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 110.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.197(3)
_cell_length_b                   16.467(8)
_cell_length_c                   29.511(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     12385(8)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23353
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        none
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.168
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_obs          0.0704
_refine_ls_shift/esd_max         -0.031
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+104.5229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1890
_refine_ls_wR_factor_obs         0.1596
_reflns_number_observed          6655
_reflns_number_total             8068
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9912675_4.cif
_cod_data_source_block           1.CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+104.5229P] 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^)+(0.0563P)^2^+104.5229P] 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        12385.1(72)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4116453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
_atom_site_disorder_group
Cr1 Cr 0.53819(3) 0.33156(5) -0.15303(3) 0.0247(2) Uani 1 d . .
Cr2 Cr 0.47098(3) 0.32284(5) -0.12470(3) 0.0254(2) Uani 1 d . .
N1 N 0.5563(2) 0.3447(3) -0.24087(15) 0.0310(10) Uani 1 d . .
N2 N 0.48371(15) 0.3397(2) -0.22210(14) 0.0262(9) Uani 1 d . .
N3 N 0.41650(14) 0.3480(2) -0.19329(14) 0.0248(9) Uani 1 d . .
N4 N 0.41900(15) 0.4188(3) -0.08050(15) 0.0286(10) Uani 1 d . .
N5 N 0.48004(15) 0.4465(2) -0.11257(14) 0.0264(9) Uani 1 d . .
N6 N 0.54014(14) 0.4603(2) -0.14933(13) 0.0230(9) Uani 1 d . .
N7 N 0.64558(15) 0.3390(2) -0.1193(2) 0.0304(10) Uani 1 d . .
N8 N 0.58790(14) 0.3231(2) -0.08228(14) 0.0257(9) Uani 1 d . .
N9 N 0.52217(15) 0.2937(2) -0.05433(14) 0.0266(9) Uani 1 d . .
N10 N 0.3921(2) 0.2053(3) -0.1204(2) 0.0355(11) Uani 1 d . .
N11 N 0.4664(2) 0.1989(2) -0.13676(14) 0.0287(10) Uani 1 d . .
N12 N 0.54027(15) 0.2039(2) -0.15589(15) 0.0290(10) Uani 1 d . .
C1 C 0.5867(2) 0.3518(3) -0.2704(2) 0.0312(12) Uani 1 d . .
C2 C 0.5799(2) 0.3053(3) -0.3112(2) 0.0431(15) Uani 1 d . .
H2A H 0.5526(2) 0.2671(3) -0.3209(2) 0.052 Uiso 1 calc R .
C3 C 0.6124(2) 0.3135(4) -0.3378(2) 0.051(2) Uani 1 d . .
H3A H 0.6065(2) 0.2821(4) -0.3658(2) 0.062 Uiso 1 calc R .
C4 C 0.6530(2) 0.3671(4) -0.3237(2) 0.051(2) Uani 1 d . .
H4A H 0.6751(2) 0.3725(4) -0.3419(2) 0.061 Uiso 1 calc R .
C5 C 0.6617(2) 0.4131(4) -0.2831(2) 0.047(2) Uani 1 d . .
H5A H 0.6898(2) 0.4500(4) -0.2734(2) 0.057 Uiso 1 calc R .
C6 C 0.6293(2) 0.4056(3) -0.2562(2) 0.0387(14) Uani 1 d . .
H6A H 0.6359(2) 0.4368(3) -0.2280(2) 0.046 Uiso 1 calc R .
C7 C 0.5058(2) 0.3477(3) -0.2574(2) 0.0263(11) Uani 1 d . .
C8 C 0.4707(2) 0.3604(3) -0.3089(2) 0.0366(13) Uani 1 d . .
H8A H 0.4602(2) 0.3075(3) -0.3245(2) 0.044 Uiso 1 calc R .
H8B H 0.4901(2) 0.3894(3) -0.3263(2) 0.044 Uiso 1 calc R .
C9 C 0.4223(2) 0.4081(4) -0.3122(2) 0.049(2) Uani 1 d . .
H9A H 0.4321(2) 0.4638(4) -0.3010(2) 0.059 Uiso 1 calc R .
H9B H 0.3985(2) 0.4103(4) -0.3459(2) 0.059 Uiso 1 calc R .
C10 C 0.3951(2) 0.3685(3) -0.2816(2) 0.0322(12) Uani 1 d . .
H10A H 0.3794(2) 0.3172(3) -0.2967(2) 0.039 Uiso 1 calc R .
H10B H 0.3666(2) 0.4038(3) -0.2802(2) 0.039 Uiso 1 calc R .
C11 C 0.4319(2) 0.3519(3) -0.2309(2) 0.0270(11) Uani 1 d . .
C12 C 0.3636(2) 0.3716(3) -0.1998(2) 0.0271(11) Uani 1 d . .
C13 C 0.3517(2) 0.4533(3) -0.1986(2) 0.0357(13) Uani 1 d . .
H13A H 0.3780(2) 0.4927(3) -0.1942(2) 0.043 Uiso 1 calc R .
C14 C 0.3012(2) 0.4771(4) -0.2037(2) 0.049(2) Uani 1 d . .
H14A H 0.2931(2) 0.5326(4) -0.2037(2) 0.059 Uiso 1 calc R .
C15 C 0.2628(2) 0.4198(4) -0.2089(2) 0.047(2) Uani 1 d . .
H15A H 0.2287(2) 0.4358(4) -0.2116(2) 0.057 Uiso 1 calc R .
C16 C 0.2749(2) 0.3389(4) -0.2100(2) 0.050(2) Uani 1 d . .
H16A H 0.2488(2) 0.2995(4) -0.2136(2) 0.059 Uiso 1 calc R .
C17 C 0.3247(2) 0.3150(3) -0.2058(2) 0.0370(13) Uani 1 d . .
H17A H 0.3322(2) 0.2595(3) -0.2071(2) 0.044 Uiso 1 calc R .
C41 C 0.6399(2) 0.3243(3) -0.0788(2) 0.0281(12) Uani 1 d . .
C18 C 0.3856(2) 0.4349(3) -0.0542(2) 0.0290(12) Uani 1 d . .
C19 C 0.3354(2) 0.4010(3) -0.0707(2) 0.0391(14) Uani 1 d . .
H19A H 0.3237(2) 0.3726(3) -0.1001(2) 0.047 Uiso 1 calc R .
C20 C 0.3029(2) 0.4091(4) -0.0440(2) 0.051(2) Uani 1 d . .
H20A H 0.2690(2) 0.3865(4) -0.0557(2) 0.061 Uiso 1 calc R .
C21 C 0.3195(2) 0.4499(4) -0.0002(2) 0.049(2) Uani 1 d . .
H21A H 0.2974(2) 0.4548(4) 0.0180(2) 0.059 Uiso 1 calc R .
C22 C 0.3692(2) 0.4834(3) 0.0161(2) 0.0380(13) Uani 1 d . .
H22A H 0.3809(2) 0.5117(3) 0.0457(2) 0.046 Uiso 1 calc R .
C23 C 0.4018(2) 0.4757(3) -0.0104(2) 0.0330(12) Uani 1 d . .
H23A H 0.4356(2) 0.4985(3) 0.0014(2) 0.040 Uiso 1 calc R .
C24 C 0.4470(2) 0.4750(3) -0.0896(2) 0.0277(11) Uani 1 d . .
C25 C 0.4439(2) 0.5645(3) -0.0814(2) 0.0353(13) Uani 1 d . .
H25A H 0.4675(2) 0.5778(3) -0.0486(2) 0.042 Uiso 1 calc R .
H25B H 0.4081(2) 0.5782(3) -0.0835(2) 0.042 Uiso 1 calc R .
C26 C 0.4585(2) 0.6153(3) -0.1172(2) 0.0334(12) Uani 1 d . .
H26A H 0.4614(2) 0.6724(3) -0.1074(2) 0.040 Uiso 1 calc R .
H26B H 0.4312(2) 0.6107(3) -0.1492(2) 0.040 Uiso 1 calc R .
C27 C 0.5105(2) 0.5862(3) -0.1194(2) 0.0309(12) Uani 1 d . .
H27A H 0.5178(2) 0.6150(3) -0.1454(2) 0.037 Uiso 1 calc R .
H27B H 0.5385(2) 0.5993(3) -0.0889(2) 0.037 Uiso 1 calc R .
C28 C 0.5105(2) 0.4957(3) -0.1283(2) 0.0235(11) Uani 1 d . .
C29 C 0.5699(2) 0.5127(3) -0.1688(2) 0.0261(11) Uani 1 d . .
C30 C 0.5451(2) 0.5558(3) -0.2115(2) 0.0345(13) Uani 1 d . .
H30A H 0.5094(2) 0.5465(3) -0.2291(2) 0.041 Uiso 1 calc R .
C31 C 0.5727(2) 0.6120(3) -0.2283(2) 0.0410(14) Uani 1 d . .
H31A H 0.5553(2) 0.6421(3) -0.2563(2) 0.049 Uiso 1 calc R .
C32 C 0.6259(2) 0.6238(3) -0.2036(2) 0.0412(14) Uani 1 d . .
H32A H 0.6448(2) 0.6618(3) -0.2149(2) 0.049 Uiso 1 calc R .
C33 C 0.6506(2) 0.5796(4) -0.1628(2) 0.0416(14) Uani 1 d . .
H33A H 0.6869(2) 0.5860(4) -0.1466(2) 0.050 Uiso 1 calc R .
C34 C 0.6229(2) 0.5253(3) -0.1448(2) 0.0304(12) Uani 1 d . .
H34A H 0.6403(2) 0.4969(3) -0.1161(2) 0.036 Uiso 1 calc R .
C35 C 0.6955(2) 0.3406(3) -0.1241(2) 0.0332(13) Uani 1 d . .
C36 C 0.7357(2) 0.3919(3) -0.0977(2) 0.0376(13) Uani 1 d . .
H36A H 0.7305(2) 0.4274(3) -0.0749(2) 0.045 Uiso 1 calc R .
C37 C 0.7833(2) 0.3914(4) -0.1047(2) 0.0441(15) Uani 1 d . .
H37A H 0.8104(2) 0.4260(4) -0.0863(2) 0.053 Uiso 1 calc R .
C38 C 0.7913(2) 0.3407(4) -0.1383(3) 0.051(2) Uani 1 d . .
H38A H 0.8240(2) 0.3396(4) -0.1426(3) 0.061 Uiso 1 calc R .
C39 C 0.7512(3) 0.2918(4) -0.1656(3) 0.055(2) Uani 1 d . .
H39A H 0.7564(3) 0.2576(4) -0.1890(3) 0.065 Uiso 1 calc R .
C40 C 0.7035(2) 0.2921(4) -0.1593(2) 0.0426(14) Uani 1 d . .
H40A H 0.6761(2) 0.2593(4) -0.1790(2) 0.051 Uiso 1 calc R .
C42 C 0.6827(2) 0.3051(4) -0.0319(2) 0.0368(13) Uani 1 d . .
H42A H 0.6965(2) 0.3560(4) -0.0150(2) 0.044 Uiso 1 calc R .
H42B H 0.7114(2) 0.2776(4) -0.0386(2) 0.044 Uiso 1 calc R .
C43 C 0.6637(2) 0.2514(4) 0.0008(2) 0.0405(14) Uani 1 d . .
H43A H 0.6566(2) 0.1965(4) -0.0127(2) 0.049 Uiso 1 calc R .
H43B H 0.6908(2) 0.2479(4) 0.0330(2) 0.049 Uiso 1 calc R .
C44 C 0.6141(2) 0.2881(4) 0.0044(2) 0.0372(13) Uani 1 d . .
H44A H 0.6000(2) 0.2519(4) 0.0233(2) 0.045 Uiso 1 calc R .
H44B H 0.6225(2) 0.3402(4) 0.0213(2) 0.045 Uiso 1 calc R .
C45 C 0.5732(2) 0.3009(3) -0.0450(2) 0.0295(12) Uani 1 d . .
C46 C 0.5047(2) 0.2494(3) -0.0213(2) 0.0311(12) Uani 1 d . .
C47 C 0.4718(2) 0.2833(4) 0.0002(2) 0.0388(14) Uani 1 d . .
H47A H 0.4609(2) 0.3376(4) -0.0065(2) 0.047 Uiso 1 calc R .
C48 C 0.4547(2) 0.2386(4) 0.0316(2) 0.050(2) Uani 1 d . .
H48A H 0.4324(2) 0.2627(4) 0.0460(2) 0.060 Uiso 1 calc R .
C49 C 0.4700(3) 0.1593(4) 0.0418(2) 0.060(2) Uani 1 d . .
H49A H 0.4592(3) 0.1293(4) 0.0638(2) 0.072 Uiso 1 calc R .
C50 C 0.5013(3) 0.1244(4) 0.0194(2) 0.063(2) Uani 1 d . .
H50A H 0.5110(3) 0.0695(4) 0.0254(2) 0.076 Uiso 1 calc R .
C51 C 0.5188(3) 0.1682(4) -0.0116(2) 0.048(2) Uani 1 d . .
H51A H 0.5404(3) 0.1432(4) -0.0263(2) 0.058 Uiso 1 calc R .
C52 C 0.3437(2) 0.1762(3) -0.1184(2) 0.0398(14) Uani 1 d . .
C53 C 0.3295(2) 0.1982(4) -0.0800(3) 0.057(2) Uani 1 d . .
H53A H 0.3530(2) 0.2275(4) -0.0541(3) 0.069 Uiso 1 calc R .
C54 C 0.2794(3) 0.1768(6) -0.0793(3) 0.084(3) Uani 1 d . .
H54A H 0.2697(3) 0.1908(6) -0.0527(3) 0.101 Uiso 1 calc R .
C55 C 0.2446(3) 0.1351(5) -0.1181(4) 0.085(3) Uani 1 d . .
H55A H 0.2110(3) 0.1216(5) -0.1181(4) 0.101 Uiso 1 calc R .
C56 C 0.2590(3) 0.1136(5) -0.1562(3) 0.068(2) Uani 1 d . .
H56A H 0.2354(3) 0.0848(5) -0.1823(3) 0.082 Uiso 1 calc R .
C57 C 0.3078(2) 0.1335(4) -0.1569(2) 0.053(2) Uani 1 d . .
H57A H 0.3172(2) 0.1185(4) -0.1835(2) 0.063 Uiso 1 calc R .
C58 C 0.4243(2) 0.1592(3) -0.1312(2) 0.0332(13) Uani 1 d . .
C59 C 0.4198(2) 0.0684(3) -0.1387(3) 0.054(2) Uani 1 d . .
H59A H 0.3990(2) 0.0457(3) -0.1206(3) 0.064 Uiso 1 calc R .
H59B H 0.4015(2) 0.0568(3) -0.1731(3) 0.064 Uiso 1 calc R .
C60 C 0.4718(2) 0.0289(4) -0.1227(2) 0.051(2) Uani 1 d . .
H60A H 0.4676(2) -0.0290(4) -0.1309(2) 0.061 Uiso 1 calc R .
H60B H 0.4882(2) 0.0338(4) -0.0875(2) 0.061 Uiso 1 calc R .
C61 C 0.5067(2) 0.0675(3) -0.1467(2) 0.0386(13) Uani 1 d . .
H61A H 0.4959(2) 0.0488(3) -0.1803(2) 0.046 Uiso 1 calc R .
H61B H 0.5429(2) 0.0495(3) -0.1301(2) 0.046 Uiso 1 calc R .
C62 C 0.5051(2) 0.1591(3) -0.1460(2) 0.0296(12) Uani 1 d . .
C63 C 0.5819(2) 0.1640(3) -0.1664(2) 0.0314(12) Uani 1 d . .
C64 C 0.5805(2) 0.1569(3) -0.2133(2) 0.0403(14) Uani 1 d . .
H64A H 0.5519(2) 0.1783(3) -0.2387(2) 0.048 Uiso 1 calc R .
C65 C 0.6207(3) 0.1183(4) -0.2235(3) 0.051(2) Uani 1 d . .
H65A H 0.6193(3) 0.1140(4) -0.2556(3) 0.062 Uiso 1 calc R .
C66 C 0.6628(3) 0.0863(4) -0.1865(3) 0.059(2) Uani 1 d . .
H66A H 0.6899(3) 0.0595(4) -0.1935(3) 0.071 Uiso 1 calc R .
C67 C 0.6649(2) 0.0936(4) -0.1401(3) 0.058(2) Uani 1 d . .
H67A H 0.6936(2) 0.0717(4) -0.1150(3) 0.070 Uiso 1 calc R .
C68 C 0.6250(2) 0.1333(3) -0.1290(2) 0.0442(15) Uani 1 d . .
H68A H 0.6273(2) 0.1392(3) -0.0967(2) 0.053 Uiso 1 calc R .
Cl1 Cl 0.8470(7) -0.0147(9) 0.0312(5) 0.142(2) Uiso 0.288(6) d PD 1
C1S C 0.8139(8) 0.0310(40) -0.0258(12) 0.195(15) Uiso 0.288(6) d PD 1
Cl2 Cl 0.8545(7) 0.0604(9) -0.0587(5) 0.142(2) Uiso 0.288(6) d PD 1
Cl1' Cl 0.8750(7) 0.0106(9) 0.0326(5) 0.142(2) Uiso 0.276(6) d PD 2
C1S' C 0.8531(27) -0.0161(23) -0.0295(6) 0.195(15) Uiso 0.276(6) d PD 2
Cl2' Cl 0.8155(6) 0.0639(9) -0.0655(5) 0.142(2) Uiso 0.276(6) d PD 2
Cl3 Cl 0.8811(7) 0.0101(11) 0.0038(9) 0.142(2) Uiso 0.209(5) d PD 3
C2S C 0.8609(39) -0.0266(24) 0.0509(21) 0.195(15) Uiso 0.209(5) d PD 3
Cl4 Cl 0.8375(6) -0.1272(10) 0.0470(6) 0.142(2) Uiso 0.209(5) d PD 3
Cl5 Cl 0.7775(5) 0.0456(10) -0.0148(5) 0.142(2) Uiso 0.244(5) d PD 4
C3S C 0.8252(17) -0.0189(13) -0.0243(29) 0.195(15) Uiso 0.244(5) d PD 4
Cl6 Cl 0.8789(6) 0.0326(12) -0.0319(7) 0.142(2) Uiso 0.244(5) d PD 4
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'
Cr Cr 0.3209 0.6236 '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'
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_3
_geom_angle_publ_flag
N8 Cr1 N2 175.7(2) . ?
N8 Cr1 N12 87.5(2) . ?
N2 Cr1 N12 92.6(2) . ?
N8 Cr1 N6 91.1(2) . ?
N2 Cr1 N6 88.98(15) . ?
N12 Cr1 N6 177.19(15) . ?
N8 Cr1 Cr2 87.14(11) . y
N2 Cr1 Cr2 88.57(11) . y
N12 Cr1 Cr2 89.31(12) . y
N6 Cr1 Cr2 93.05(10) . y
N8 Cr1 N7 52.75(14) . ?
N2 Cr1 N7 131.52(15) . ?
N12 Cr1 N7 91.09(14) . ?
N6 Cr1 N7 86.13(13) . ?
Cr2 Cr1 N7 139.81(10) . ?
N8 Cr1 N1 132.54(14) . ?
N2 Cr1 N1 51.76(14) . ?
N12 Cr1 N1 91.38(14) . ?
N6 Cr1 N1 87.79(13) . ?
Cr2 Cr1 N1 140.32(9) . ?
N7 Cr1 N1 79.85(13) . ?
N5 Cr2 N11 176.7(2) . ?
N5 Cr2 N3 88.5(2) . ?
N11 Cr2 N3 92.8(2) . ?
N5 Cr2 N9 93.2(2) . ?
N11 Cr2 N9 85.7(2) . ?
N3 Cr2 N9 176.4(2) . ?
N5 Cr2 Cr1 86.49(11) . y
N11 Cr2 Cr1 90.41(12) . y
N3 Cr2 Cr1 91.18(11) . y
N9 Cr2 Cr1 92.14(11) . y
N5 Cr2 N4 53.05(14) . ?
N11 Cr2 N4 129.91(15) . ?
N3 Cr2 N4 92.16(14) . ?
N9 Cr2 N4 86.29(14) . ?
Cr1 Cr2 N4 139.26(9) . ?
N5 Cr2 N10 133.56(14) . ?
N11 Cr2 N10 49.70(15) . ?
N3 Cr2 N10 83.68(14) . ?
N9 Cr2 N10 92.83(14) . ?
Cr1 Cr2 N10 139.18(10) . ?
N4 Cr2 N10 81.51(13) . ?
C7 N1 C1 122.9(4) . ?
C7 N1 Cr1 81.1(3) . ?
C1 N1 Cr1 155.9(3) . ?
C11 N2 C7 122.7(4) . ?
C11 N2 Cr1 122.6(3) . ?
C7 N2 Cr1 113.6(3) . ?
C11 N3 C12 118.1(4) . ?
C11 N3 Cr2 119.9(3) . ?
C12 N3 Cr2 121.5(3) . ?
C24 N4 C18 121.5(4) . ?
C24 N4 Cr2 82.8(3) . ?
C18 N4 Cr2 155.5(3) . ?
C28 N5 C24 123.0(4) . ?
C28 N5 Cr2 125.6(3) . ?
C24 N5 Cr2 111.1(3) . ?
C28 N6 C29 116.5(4) . ?
C28 N6 Cr1 117.4(3) . ?
C29 N6 Cr1 126.1(3) . ?
C41 N7 C35 122.1(4) . ?
C41 N7 Cr1 82.5(3) . ?
C35 N7 Cr1 154.6(3) . ?
C45 N8 C41 122.2(4) . ?
C45 N8 Cr1 124.8(3) . ?
C41 N8 Cr1 111.5(3) . ?
C45 N9 C46 118.6(4) . ?
C45 N9 Cr2 117.9(3) . ?
C46 N9 Cr2 121.7(3) . ?
C58 N10 C52 122.3(5) . ?
C58 N10 Cr2 78.8(3) . ?
C52 N10 Cr2 158.3(3) . ?
C62 N11 C58 122.3(4) . ?
C62 N11 Cr2 120.7(3) . ?
C58 N11 Cr2 116.8(3) . ?
C62 N12 C63 118.7(4) . ?
C62 N12 Cr1 121.2(3) . ?
C63 N12 Cr1 120.0(3) . ?
C2 C1 N1 124.5(5) . ?
C2 C1 C6 117.2(5) . ?
N1 C1 C6 118.1(5) . ?
C3 C2 C1 121.6(5) . ?
C4 C3 C2 120.2(6) . ?
C3 C4 C5 120.0(6) . ?
C4 C5 C6 120.3(5) . ?
C5 C6 C1 120.7(5) . ?
N1 C7 N2 113.5(4) . ?
N1 C7 C8 127.5(4) . ?
N2 C7 C8 119.1(4) . ?
C7 C8 C9 111.9(4) . ?
C10 C9 C8 109.7(5) . ?
C9 C10 C11 112.3(4) . ?
N3 C11 N2 116.5(4) . ?
N3 C11 C10 123.2(4) . ?
N2 C11 C10 120.2(4) . ?
C17 C12 C13 118.9(5) . ?
C17 C12 N3 121.6(5) . ?
C13 C12 N3 119.5(4) . ?
C14 C13 C12 120.2(5) . ?
C15 C14 C13 120.3(6) . ?
C16 C15 C14 119.2(5) . ?
C17 C16 C15 120.8(5) . ?
C16 C17 C12 120.6(5) . ?
N7 C41 N8 112.9(4) . ?
N7 C41 C42 126.4(4) . ?
N8 C41 C42 120.6(5) . ?
C23 C18 C19 118.2(5) . ?
C23 C18 N4 123.2(4) . ?
C19 C18 N4 118.3(5) . ?
C20 C19 C18 120.4(5) . ?
C19 C20 C21 120.9(5) . ?
C22 C21 C20 118.7(5) . ?
C23 C22 C21 120.7(5) . ?
C22 C23 C18 121.1(5) . ?
N4 C24 N5 113.0(4) . ?
N4 C24 C25 127.1(4) . ?
N5 C24 C25 119.7(4) . ?
C24 C25 C26 112.8(4) . ?
C25 C26 C27 109.5(4) . ?
C28 C27 C26 112.1(4) . ?
N6 C28 N5 116.5(4) . ?
N6 C28 C27 123.9(4) . ?
N5 C28 C27 119.6(4) . ?
C34 C29 C30 118.3(5) . ?
C34 C29 N6 121.3(4) . ?
C30 C29 N6 120.3(4) . ?
C31 C30 C29 120.6(5) . ?
C30 C31 C32 120.2(5) . ?
C33 C32 C31 119.2(5) . ?
C32 C33 C34 120.9(5) . ?
C29 C34 C33 120.7(5) . ?
C36 C35 C40 118.3(5) . ?
C36 C35 N7 123.5(5) . ?
C40 C35 N7 118.1(5) . ?
C37 C36 C35 120.6(5) . ?
C38 C37 C36 120.4(5) . ?
C39 C38 C37 119.3(5) . ?
C38 C39 C40 121.0(6) . ?
C39 C40 C35 120.4(5) . ?
C41 C42 C43 112.4(4) . ?
C44 C43 C42 108.6(4) . ?
C45 C44 C43 111.3(4) . ?
N9 C45 N8 116.3(4) . ?
N9 C45 C44 123.8(5) . ?
N8 C45 C44 119.9(4) . ?
C47 C46 C51 117.9(5) . ?
C47 C46 N9 122.0(5) . ?
C51 C46 N9 120.0(5) . ?
C46 C47 C48 121.0(6) . ?
C49 C48 C47 120.4(6) . ?
C48 C49 C50 119.0(6) . ?
C51 C50 C49 121.2(6) . ?
C50 C51 C46 120.5(6) . ?
C53 C52 C57 119.2(5) . ?
C53 C52 N10 118.5(5) . ?
C57 C52 N10 121.9(6) . ?
C52 C53 C54 119.8(7) . ?
C55 C54 C53 119.7(8) . ?
C56 C55 C54 120.1(7) . ?
C55 C56 C57 120.6(7) . ?
C56 C57 C52 120.7(7) . ?
N10 C58 N11 114.7(5) . ?
N10 C58 C59 126.6(5) . ?
N11 C58 C59 118.7(5) . ?
C60 C59 C58 111.7(5) . ?
C59 C60 C61 110.7(5) . ?
C60 C61 C62 112.9(5) . ?
N12 C62 N11 116.8(4) . ?
N12 C62 C61 122.0(5) . ?
N11 C62 C61 121.2(5) . ?
C64 C63 C68 119.1(5) . ?
C64 C63 N12 120.6(5) . ?
C68 C63 N12 120.3(5) . ?
C63 C64 C65 120.6(6) . ?
C66 C65 C64 120.3(6) . ?
C67 C66 C65 119.6(6) . ?
C66 C67 C68 121.0(6) . ?
C63 C68 C67 119.4(6) . ?
Cl2 C1S Cl1 115.3(12) . ?
Cl1' C1S' Cl2' 110.4(11) . ?
Cl4 C2S Cl3 118.3(14) . ?
C3S Cl5 Cl5 141.0(14) 2_655 ?
Cl6 C3S Cl5 114.5(12) . ?
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 N8 2.058(4) . y
Cr1 N2 2.064(4) . y
Cr1 N12 2.105(4) . y
Cr1 N6 2.122(4) . y
Cr1 Cr2 2.2645(12) . y
Cr1 N7 2.740(4) . y
Cr1 N1 2.811(4) . y
Cr2 N5 2.066(4) . y
Cr2 N11 2.068(4) . y
Cr2 N3 2.091(4) . y
Cr2 N9 2.112(4) . y
Cr2 N4 2.735(4) . y
Cr2 N10 2.925(4) . y
N1 C7 1.288(6) . ?
N1 C1 1.399(6) . ?
N2 C11 1.355(6) . ?
N2 C7 1.380(6) . ?
N3 C11 1.318(6) . ?
N3 C12 1.436(6) . ?
N4 C24 1.285(6) . ?
N4 C18 1.411(6) . ?
N5 C28 1.353(6) . ?
N5 C24 1.384(6) . ?
N6 C28 1.314(6) . ?
N6 C29 1.434(6) . ?
N7 C41 1.278(7) . ?
N7 C35 1.415(6) . ?
N8 C45 1.347(6) . ?
N8 C41 1.381(6) . ?
N9 C45 1.322(6) . ?
N9 C46 1.425(6) . ?
N10 C58 1.281(7) . ?
N10 C52 1.422(7) . ?
N11 C62 1.346(6) . ?
N11 C58 1.376(6) . ?
N12 C62 1.319(6) . ?
N12 C63 1.434(6) . ?
C1 C2 1.383(8) . ?
C1 C6 1.401(7) . ?
C2 C3 1.379(8) . ?
C3 C4 1.359(8) . ?
C4 C5 1.368(9) . ?
C5 C6 1.382(8) . ?
C7 C8 1.499(7) . ?
C8 C9 1.506(8) . ?
C9 C10 1.502(8) . ?
C10 C11 1.507(7) . ?
C12 C17 1.375(7) . ?
C12 C13 1.387(7) . ?
C13 C14 1.385(8) . ?
C14 C15 1.376(9) . ?
C15 C16 1.375(9) . ?
C16 C17 1.374(8) . ?
C41 C42 1.499(7) . ?
C18 C23 1.386(7) . ?
C18 C19 1.394(7) . ?
C19 C20 1.381(8) . ?
C20 C21 1.386(9) . ?
C21 C22 1.380(8) . ?
C22 C23 1.379(7) . ?
C24 C25 1.500(7) . ?
C25 C26 1.507(7) . ?
C26 C27 1.514(7) . ?
C27 C28 1.512(7) . ?
C29 C34 1.381(7) . ?
C29 C30 1.398(7) . ?
C30 C31 1.386(8) . ?
C31 C32 1.389(8) . ?
C32 C33 1.367(8) . ?
C33 C34 1.389(7) . ?
C35 C36 1.386(7) . ?
C35 C40 1.386(8) . ?
C36 C37 1.380(8) . ?
C37 C38 1.369(9) . ?
C38 C39 1.369(9) . ?
C39 C40 1.374(8) . ?
C42 C43 1.525(8) . ?
C43 C44 1.516(7) . ?
C44 C45 1.508(7) . ?
C46 C47 1.384(7) . ?
C46 C51 1.393(8) . ?
C47 C48 1.385(8) . ?
C48 C49 1.372(9) . ?
C49 C50 1.374(10) . ?
C50 C51 1.373(8) . ?
C52 C53 1.368(9) . ?
C52 C57 1.401(8) . ?
C53 C54 1.416(9) . ?
C54 C55 1.387(12) . ?
C55 C56 1.361(11) . ?
C56 C57 1.374(9) . ?
C58 C59 1.511(8) . ?
C59 C60 1.477(8) . ?
C60 C61 1.507(8) . ?
C61 C62 1.510(7) . ?
C63 C64 1.376(8) . ?
C63 C68 1.394(8) . ?
C64 C65 1.385(8) . ?
C65 C66 1.382(9) . ?
C66 C67 1.355(10) . ?
C67 C68 1.400(9) . ?
Cl1 C1S 1.773(10) . ?
C1S Cl2 1.772(10) . ?
Cl1' C1S' 1.773(10) . ?
C1S' Cl2' 1.775(10) . ?
Cl3 C2S 1.769(10) . ?
C2S Cl4 1.765(10) . ?
Cl5 C3S 1.773(10) . ?
Cl5 Cl5 1.98(3) 2_655 ?
C3S Cl6 1.768(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N1 C7 N2 Cr1 3.1(5) y
N7 C41 N8 Cr1 6.9(5) y
N10 C58 N11 Cr2 1.9(6) y
N4 C24 N5 Cr2 0.9(5) y
