#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319770.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_4319770
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Peng Lei'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Di- and Trinuclear Complexes with the Mono- and Dianion of
 2,6-Bis(phenylamino)pyridine: High-Field Displacement of Chemical Shifts
 Due to the Magnetic Anisotropy of Quadruple Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2778
_journal_page_last               2784
_journal_paper_doi               10.1021/ic001376g
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C100 H132 Cr3 N14, C8 H8 O2'
_chemical_formula_structural     '[Bu4N]2[Cr3(bpap)4] 2THF'
_chemical_formula_sum            'C108 H140 Cr3 N14 O2'
_chemical_formula_weight         1822.34
_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                 123.385(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.483(6)
_cell_length_b                   14.080(2)
_cell_length_c                   26.842(4)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.74
_cell_volume                     9935(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XP (Siemens, 1993)'
_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       'Bruker SMART'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27427
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_obs          0.0764
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2162
_refine_ls_wR_factor_obs         0.1873
_reflns_number_observed          6367
_reflns_number_total             9220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001376g_4.cif
_cod_data_source_block           xl
_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^)+(0.0800P)^2^+25.0000P] 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^)+(0.0800P)^2^+25.0000P] 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        9934.7(30)
_cod_database_code               4319770
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
_atom_site_disorder_group
Cr1 Cr 0.49511(8) 0.34627(6) 0.74530(10) 0.0339(3) Uiso 0.50 d P 1
Cr2 Cr 0.42938(14) 0.34564(10) 0.67307(14) 0.0344(6) Uani 0.50 d P 1
Cr2' Cr 0.58423(14) 0.34753(10) 0.84391(14) 0.0344(6) Uani 0.50 d P 2
N1 N 0.53263(11) 0.3476(2) 0.70122(13) 0.0376(7) Uani 1 d . .
N2 N 0.45411(11) 0.3092(2) 0.61830(13) 0.0405(7) Uani 1 d . .
N3 N 0.60856(11) 0.3857(2) 0.78901(13) 0.0388(7) Uani 1 d . .
N4 N 0.5000 0.2004(3) 0.7500 0.0402(10) Uani 1 d S .
N5 N 0.58576(12) 0.2064(2) 0.82248(14) 0.0421(7) Uani 1 d . .
N6 N 0.5000 0.4924(3) 0.7500 0.0345(9) Uani 1 d S .
N7 N 0.56786(11) 0.4868(2) 0.84777(13) 0.0391(7) Uani 1 d . .
C1 C 0.50413(14) 0.3279(3) 0.6414(2) 0.0407(9) Uani 1 d . .
C2 C 0.5261(2) 0.3320(3) 0.6078(2) 0.0517(10) Uani 1 d . .
H2A H 0.5065(2) 0.3196(3) 0.5666(2) 0.062 Uiso 1 calc R .
C3 C 0.5768(2) 0.3546(3) 0.6366(2) 0.0574(11) Uani 1 d . .
H3A H 0.5918(2) 0.3569(3) 0.6146(2) 0.069 Uiso 1 calc R .
C4 C 0.6060(2) 0.3739(3) 0.6964(2) 0.0529(11) Uani 1 d . .
H4A H 0.6406(2) 0.3888(3) 0.7152(2) 0.064 Uiso 1 calc R .
C5 C 0.58344(14) 0.3712(3) 0.7294(2) 0.0417(9) Uani 1 d . .
C6 C 0.42572(14) 0.2604(3) 0.5640(2) 0.0445(9) Uani 1 d . .
C7 C 0.3762(2) 0.2894(3) 0.5199(2) 0.0567(11) Uani 1 d . .
H7A H 0.3629(2) 0.3448(3) 0.5259(2) 0.068 Uiso 1 calc R .
C8 C 0.3467(2) 0.2379(4) 0.4680(2) 0.0698(14) Uani 1 d . .
H8A H 0.3134(2) 0.2585(4) 0.4394(2) 0.084 Uiso 1 calc R .
C9 C 0.3651(2) 0.1572(4) 0.4575(2) 0.0743(15) Uani 1 d . .
H9A H 0.3450(2) 0.1234(4) 0.4216(2) 0.089 Uiso 1 calc R .
C10 C 0.4134(2) 0.1264(4) 0.5002(2) 0.0738(15) Uani 1 d . .
H10A H 0.4261(2) 0.0706(4) 0.4939(2) 0.089 Uiso 1 calc R .
C11 C 0.4433(2) 0.1775(3) 0.5526(2) 0.0622(13) Uani 1 d . .
H11A H 0.4762(2) 0.1557(3) 0.5811(2) 0.075 Uiso 1 calc R .
C12 C 0.65510(14) 0.4349(3) 0.8183(2) 0.0433(9) Uani 1 d . .
C13 C 0.6609(2) 0.5209(3) 0.7978(2) 0.0634(13) Uani 1 d . .
H13A H 0.6335(2) 0.5465(3) 0.7621(2) 0.076 Uiso 1 calc R .
C14 C 0.7067(2) 0.5700(4) 0.8293(3) 0.087(2) Uani 1 d . .
H14A H 0.7104(2) 0.6272(4) 0.8139(3) 0.104 Uiso 1 calc R .
C15 C 0.7466(2) 0.5357(5) 0.8824(3) 0.085(2) Uani 1 d . .
H15A H 0.7772(2) 0.5699(5) 0.9041(3) 0.102 Uiso 1 calc R .
C16 C 0.7415(2) 0.4516(5) 0.9035(2) 0.075(2) Uani 1 d . .
H16A H 0.7689(2) 0.4278(5) 0.9399(2) 0.090 Uiso 1 calc R .
C17 C 0.6965(2) 0.4003(3) 0.8723(2) 0.0564(11) Uani 1 d . .
H17A H 0.6938(2) 0.3420(3) 0.8874(2) 0.068 Uiso 1 calc R .
C18 C 0.54478(14) 0.1523(3) 0.7867(2) 0.0413(9) Uani 1 d . .
C19 C 0.5453(2) 0.0515(3) 0.7860(2) 0.0511(10) Uani 1 d . .
H19A H 0.5759(2) 0.0176(3) 0.8096(2) 0.061 Uiso 1 calc R .
C20 C 0.5000 0.0048(4) 0.7500 0.058(2) Uani 1 d S .
H20A H 0.5000 -0.0619(4) 0.7500 0.069 Uiso 1 calc SR .
C21 C 0.63460(15) 0.1648(3) 0.8476(2) 0.0452(9) Uani 1 d . .
C22 C 0.6641(2) 0.1374(5) 0.9063(2) 0.088(2) Uani 1 d . .
H22A H 0.6516(2) 0.1435(5) 0.9308(2) 0.106 Uiso 1 calc R .
C23 C 0.7129(2) 0.1004(6) 0.9298(3) 0.112(3) Uani 1 d . .
H23A H 0.7326(2) 0.0820(6) 0.9701(3) 0.135 Uiso 1 calc R .
C24 C 0.7322(2) 0.0904(4) 0.8963(3) 0.084(2) Uani 1 d . .
H24A H 0.7649(2) 0.0650(4) 0.9127(3) 0.100 Uiso 1 calc R .
C25 C 0.7037(2) 0.1175(4) 0.8387(3) 0.089(2) Uani 1 d . .
H25A H 0.7167(2) 0.1111(4) 0.8147(3) 0.107 Uiso 1 calc R .
C26 C 0.6553(2) 0.1547(4) 0.8145(2) 0.0705(14) Uani 1 d . .
H26A H 0.6363(2) 0.1735(4) 0.7743(2) 0.085 Uiso 1 calc R .
C27 C 0.53425(13) 0.5405(3) 0.8013(2) 0.0355(8) Uani 1 d . .
C28 C 0.53333(15) 0.6410(3) 0.8023(2) 0.0444(9) Uani 1 d . .
H28A H 0.55499(15) 0.6746(3) 0.8379(2) 0.053 Uiso 1 calc R .
C29 C 0.5000 0.6884(4) 0.7500 0.0471(14) Uani 1 d S .
H29A H 0.5000 0.7552(4) 0.7500 0.056 Uiso 1 calc SR .
C30 C 0.5952(2) 0.5295(3) 0.9050(2) 0.0480(10) Uani 1 d . .
C31 C 0.6450(2) 0.5581(4) 0.9312(2) 0.076(2) Uani 1 d . .
H31A H 0.6610(2) 0.5515(4) 0.9105(2) 0.091 Uiso 1 calc R .
C32 C 0.6714(2) 0.5966(5) 0.9883(3) 0.110(3) Uani 1 d . .
H32A H 0.7054(2) 0.6155(5) 1.0061(3) 0.132 Uiso 1 calc R .
C33 C 0.6488(4) 0.6075(5) 1.0189(3) 0.117(3) Uani 1 d . .
H33A H 0.6670(4) 0.6340(5) 1.0574(3) 0.140 Uiso 1 calc R .
C34 C 0.5994(4) 0.5795(5) 0.9934(3) 0.111(3) Uani 1 d . .
H34A H 0.5835(4) 0.5872(5) 1.0142(3) 0.133 Uiso 1 calc R .
C35 C 0.5727(2) 0.5396(4) 0.9367(2) 0.077(2) Uani 1 d . .
H35A H 0.5390(2) 0.5192(4) 0.9198(2) 0.093 Uiso 1 calc R .
N8 N 0.5611(2) -0.1573(3) 0.6590(2) 0.0694(11) Uani 1 d . .
C36 C 0.5036(2) -0.1605(6) 0.6254(4) 0.127(3) Uani 1 d . .
H36A H 0.4959(2) -0.2256(6) 0.6309(4) 0.152 Uiso 1 calc R .
H36B H 0.4954(2) -0.1203(6) 0.6487(4) 0.152 Uiso 1 calc R .
C37 C 0.4702(4) -0.1415(8) 0.5725(8) 0.350(14) Uani 1 d . .
H37A H 0.4788(4) -0.1773(8) 0.5480(8) 0.420 Uiso 1 calc R .
H37B H 0.4744(4) -0.0742(8) 0.5669(8) 0.420 Uiso 1 calc R .
C38 C 0.4143(4) -0.1566(9) 0.5452(9) 0.283(11) Uani 1 d . .
H38A H 0.3997(4) -0.1674(9) 0.5026(9) 0.339 Uiso 1 calc R .
H38B H 0.4119(4) -0.2175(9) 0.5611(9) 0.339 Uiso 1 calc R .
C39 C 0.3815(6) -0.1003(11) 0.5469(7) 0.256(8) Uani 1 d . .
H39A H 0.3480(6) -0.1295(11) 0.5250(7) 0.384 Uiso 1 calc R .
H39B H 0.3800(6) -0.0397(11) 0.5288(7) 0.384 Uiso 1 calc R .
H39C H 0.3923(6) -0.0905(11) 0.5880(7) 0.384 Uiso 1 calc R .
C40 C 0.5786(3) -0.0685(5) 0.6464(4) 0.123(3) Uani 1 d . .
H40A H 0.6157(3) -0.0724(5) 0.6677(4) 0.148 Uiso 1 calc R .
H40B H 0.5652(3) -0.0683(5) 0.6037(4) 0.148 Uiso 1 calc R .
C41 C 0.5676(3) 0.0171(7) 0.6594(6) 0.185(5) Uani 1 d . .
H41A H 0.5847(3) 0.0239(7) 0.7027(6) 0.222 Uiso 1 calc R .
H41B H 0.5308(3) 0.0227(7) 0.6411(6) 0.222 Uiso 1 calc R .
C42 C 0.5866(5) 0.0991(6) 0.6340(10) 0.299(13) Uani 1 d . .
H42A H 0.5546(5) 0.1213(6) 0.5987(10) 0.359 Uiso 1 calc R .
H42B H 0.5970(5) 0.1498(6) 0.6635(10) 0.359 Uiso 1 calc R .
C43 C 0.6141(10) 0.1075(10) 0.6203(14) 0.469(22) Uani 1 d . .
H43A H 0.6128(10) 0.1723(10) 0.6073(14) 0.703 Uiso 1 calc R .
H43B H 0.6051(10) 0.0642(10) 0.5878(14) 0.703 Uiso 1 calc R .
H43C H 0.6482(10) 0.0933(10) 0.6539(14) 0.703 Uiso 1 calc R .
C44 C 0.5790(3) -0.2361(5) 0.6361(4) 0.132(3) Uani 1 d . .
H44A H 0.5665(3) -0.2214(5) 0.5945(4) 0.159 Uiso 1 calc R .
H44B H 0.6162(3) -0.2330(5) 0.6588(4) 0.159 Uiso 1 calc R .
C45 C 0.5648(6) -0.3364(7) 0.6380(6) 0.234(7) Uani 1 d . .
H45A H 0.5299(6) -0.3399(7) 0.6282(6) 0.281 Uiso 1 calc R .
H45B H 0.5878(6) -0.3634(7) 0.6779(6) 0.281 Uiso 1 calc R .
C46 C 0.5703(5) -0.3994(7) 0.5841(7) 0.232(8) Uani 1 d . .
H46A H 0.5529(5) -0.4610(7) 0.5731(7) 0.278 Uiso 1 calc R .
H46B H 0.5599(5) -0.3619(7) 0.5484(7) 0.278 Uiso 1 calc R .
C47 C 0.6266(6) -0.4074(9) 0.6259(5) 0.212(6) Uani 1 d . .
H47A H 0.6405(6) -0.4413(9) 0.6065(5) 0.318 Uiso 1 calc R .
H47B H 0.6345(6) -0.4418(9) 0.6614(5) 0.318 Uiso 1 calc R .
H47C H 0.6414(6) -0.3444(9) 0.6371(5) 0.318 Uiso 1 calc R .
C48 C 0.5796(2) -0.1748(5) 0.7238(3) 0.100(2) Uani 1 d . .
H48A H 0.5619(2) -0.1294(5) 0.7340(3) 0.120 Uiso 1 calc R .
H48B H 0.5678(2) -0.2383(5) 0.7259(3) 0.120 Uiso 1 calc R .
C49 C 0.6325(3) -0.1695(5) 0.7701(3) 0.123(3) Uani 1 d . .
H49A H 0.6446(3) -0.1052(5) 0.7704(3) 0.148 Uiso 1 calc R .
H49B H 0.6511(3) -0.2135(5) 0.7603(3) 0.148 Uiso 1 calc R .
C50 C 0.6452(3) -0.1915(6) 0.8297(3) 0.124(3) Uani 1 d . .
H50A H 0.6235(3) -0.1511(6) 0.8365(3) 0.149 Uiso 1 calc R .
H50B H 0.6342(3) -0.2571(6) 0.8285(3) 0.149 Uiso 1 calc R .
C51 C 0.6956(4) -0.1838(7) 0.8821(4) 0.179(5) Uani 1 d . .
H51A H 0.6954(4) -0.2019(7) 0.9169(4) 0.269 Uiso 1 calc R .
H51B H 0.7074(4) -0.1188(7) 0.8866(4) 0.269 Uiso 1 calc R .
H51C H 0.7182(4) -0.2257(7) 0.8785(4) 0.269 Uiso 1 calc R .
O1 O 0.7075(2) -0.1291(6) 0.7090(3) 0.152(2) Uani 1 d . .
C52 C 0.7372(3) -0.1955(9) 0.7086(4) 0.153(4) Uani 1 d . .
H52A H 0.7573(3) -0.1677(9) 0.6946(4) 0.184 Uiso 1 calc R .
H52B H 0.7160(3) -0.2460(9) 0.6808(4) 0.184 Uiso 1 calc R .
C53 C 0.7692(4) -0.2335(9) 0.7641(5) 0.165(4) Uani 1 d . .
H53A H 0.8017(4) -0.2516(9) 0.7700(5) 0.198 Uiso 1 calc R .
H53B H 0.7539(4) -0.2896(9) 0.7699(5) 0.198 Uiso 1 calc R .
C54 C 0.7762(3) -0.1580(13) 0.8047(3) 0.197(8) Uani 1 d . .
H54A H 0.8121(3) -0.1402(13) 0.8310(3) 0.237 Uiso 1 calc R .
H54B H 0.7630(3) -0.1762(13) 0.8291(3) 0.237 Uiso 1 calc R .
C55 C 0.7446(5) -0.0777(9) 0.7613(8) 0.209(7) Uani 1 d . .
H55A H 0.7285(5) -0.0385(9) 0.7766(8) 0.251 Uiso 1 calc R .
H55B H 0.7655(5) -0.0373(9) 0.7533(8) 0.251 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
Cr1 Cr1 Cr2 172.9(11) 2_656 . ?
Cr1 Cr1 N1 93.1(11) 2_656 2_656 ?
Cr2 Cr1 N1 94.0(2) . 2_656 ?
Cr1 Cr1 N4 86.23(5) 2_656 . ?
Cr2 Cr1 N4 93.47(8) . . ?
N1 Cr1 N4 90.73(11) 2_656 . ?
Cr1 Cr1 N6 86.25(6) 2_656 . ?
Cr2 Cr1 N6 94.00(8) . . ?
N1 Cr1 N6 89.67(11) 2_656 . ?
N4 Cr1 N6 172.48(11) . . ?
Cr1 Cr1 N1 79.5(10) 2_656 . ?
Cr2 Cr1 N1 93.4(2) . . ?
N1 Cr1 N1 172.48(12) 2_656 . ?
N4 Cr1 N1 89.84(11) . . ?
N6 Cr1 N1 88.79(11) . . ?
Cr1 Cr1 Cr2 6.2(10) 2_656 2_656 ?
Cr2 Cr1 Cr2 178.99(13) . 2_656 ?
N1 Cr1 Cr2 86.9(2) 2_656 2_656 ?
N4 Cr1 Cr2 86.03(7) . 2_656 ?
N6 Cr1 Cr2 86.50(7) . 2_656 ?
N1 Cr1 Cr2 85.7(2) . 2_656 ?
N1 Cr1 Cr2' 85.6(2) 2_656 . ?
N4 Cr1 Cr2' 86.66(7) . . ?
N6 Cr1 Cr2' 85.88(7) . . ?
N1 Cr1 Cr2' 86.9(2) . . ?
Cr1 Cr2 N3 95.6(2) . 2_656 ?
Cr1 Cr2 N5 95.91(12) . 2_656 ?
N3 Cr2 N5 90.9(2) 2_656 2_656 ?
Cr1 Cr2 N2 95.8(2) . . ?
N3 Cr2 N2 168.4(2) 2_656 . ?
N5 Cr2 N2 89.7(2) 2_656 . ?
Cr1 Cr2 N7 94.97(14) . 2_656 ?
N3 Cr2 N7 89.6(2) 2_656 2_656 ?
N5 Cr2 N7 169.0(2) 2_656 2_656 ?
N2 Cr2 N7 87.6(2) . 2_656 ?
Cr1 Cr2 Cr1 0.88(14) . 2_656 ?
N3 Cr2 Cr1 96.5(2) 2_656 2_656 ?
N5 Cr2 Cr1 96.10(12) 2_656 2_656 ?
N2 Cr2 Cr1 95.0(2) . 2_656 ?
N7 Cr2 Cr1 94.75(14) 2_656 2_656 ?
N2 Cr2' N7 89.6(2) 2_656 . ?
N2 Cr2' N3 168.1(2) 2_656 . ?
N7 Cr2' N3 89.4(2) . . ?
N2 Cr2' N5 89.7(2) 2_656 . ?
N7 Cr2' N5 167.6(2) . . ?
N3 Cr2' N5 88.7(2) . . ?
N2 Cr2' Cr1 84.3(2) 2_656 . ?
N7 Cr2' Cr1 84.07(12) . . ?
N3 Cr2' Cr1 83.77(14) . . ?
N5 Cr2' Cr1 83.55(11) . . ?
C1 N1 C5 120.3(3) . . ?
C1 N1 Cr1 124.2(3) . 2_656 ?
C5 N1 Cr1 115.4(2) . 2_656 ?
C1 N1 Cr1 117.0(2) . . ?
C5 N1 Cr1 122.6(3) . . ?
Cr1 N1 Cr1 7.45(12) 2_656 . ?
C1 N2 C6 118.9(3) . . ?
C1 N2 Cr2' 125.2(3) . 2_656 ?
C6 N2 Cr2' 115.9(3) . 2_656 ?
C1 N2 Cr2 114.9(2) . . ?
C6 N2 Cr2 125.9(3) . . ?
C5 N3 C12 119.1(3) . . ?
C5 N3 Cr2 115.4(3) . 2_656 ?
C12 N3 Cr2 125.1(3) . 2_656 ?
C5 N3 Cr2' 126.7(3) . . ?
C12 N3 Cr2' 114.1(2) . . ?
C18 N4 C18 120.9(4) 2_656 . ?
C18 N4 Cr1 123.3(2) 2_656 2_656 ?
C18 N4 Cr1 115.8(2) . 2_656 ?
C18 N4 Cr1 115.8(2) 2_656 . ?
C18 N4 Cr1 123.3(2) . . ?
Cr1 N4 Cr1 7.53(12) 2_656 . ?
C18 N5 C21 117.9(3) . . ?
C18 N5 Cr2 115.1(3) . 2_656 ?
C21 N5 Cr2 126.6(3) . 2_656 ?
C18 N5 Cr2' 125.6(3) . . ?
C21 N5 Cr2' 116.6(3) . . ?
C27 N6 C27 120.9(4) 2_656 . ?
C27 N6 Cr1 116.1(2) 2_656 . ?
C27 N6 Cr1 123.0(2) . . ?
C27 N6 Cr1 123.0(2) 2_656 2_656 ?
C27 N6 Cr1 116.1(2) . 2_656 ?
Cr1 N6 Cr1 7.52(12) . 2_656 ?
C27 N7 C30 117.8(3) . . ?
C27 N7 Cr2' 125.9(3) . . ?
C30 N7 Cr2' 116.3(2) . . ?
C27 N7 Cr2 114.7(2) . 2_656 ?
C30 N7 Cr2 127.4(2) . 2_656 ?
N2 C1 N1 114.8(3) . . ?
N2 C1 C2 124.6(3) . . ?
N1 C1 C2 120.5(3) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 121.9(4) . . ?
C3 C4 C5 119.2(4) . . ?
N3 C5 N1 115.5(3) . . ?
N3 C5 C4 124.8(3) . . ?
N1 C5 C4 119.6(3) . . ?
C11 C6 N2 122.4(4) . . ?
C11 C6 C7 116.7(4) . . ?
N2 C6 C7 120.7(4) . . ?
C8 C7 C6 121.1(4) . . ?
C9 C8 C7 121.0(4) . . ?
C8 C9 C10 119.1(4) . . ?
C9 C10 C11 120.2(5) . . ?
C10 C11 C6 121.8(4) . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 N3 122.3(4) . . ?
C17 C12 N3 119.9(4) . . ?
C12 C13 C14 120.9(5) . . ?
C15 C14 C13 120.5(5) . . ?
C16 C15 C14 119.3(5) . . ?
C15 C16 C17 121.1(5) . . ?
C16 C17 C12 120.3(5) . . ?
N5 C18 N4 115.8(3) . . ?
N5 C18 C19 124.3(3) . . ?
N4 C18 C19 119.9(4) . . ?
C20 C19 C18 118.2(4) . . ?
C19 C20 C19 122.8(5) . 2_656 ?
C26 C21 C22 116.9(4) . . ?
C26 C21 N5 120.9(4) . . ?
C22 C21 N5 122.2(4) . . ?
C21 C22 C23 120.3(6) . . ?
C24 C23 C22 121.7(6) . . ?
C23 C24 C25 118.6(5) . . ?
C24 C25 C26 120.7(6) . . ?
C21 C26 C25 121.9(5) . . ?
N7 C27 N6 116.0(3) . . ?
N7 C27 C28 124.1(3) . . ?
N6 C27 C28 119.9(3) . . ?
C29 C28 C27 118.5(4) . . ?
C28 C29 C28 122.0(5) 2_656 . ?
C31 C30 C35 118.6(4) . . ?
C31 C30 N7 121.3(4) . . ?
C35 C30 N7 120.1(4) . . ?
C30 C31 C32 119.9(6) . . ?
C33 C32 C31 121.1(7) . . ?
C32 C33 C34 119.6(6) . . ?
C33 C34 C35 120.0(7) . . ?
C30 C35 C34 120.8(6) . . ?
C40 N8 C36 111.2(5) . . ?
C40 N8 C44 105.0(6) . . ?
C36 N8 C44 109.0(6) . . ?
C40 N8 C48 116.3(6) . . ?
C36 N8 C48 104.8(5) . . ?
C44 N8 C48 110.5(5) . . ?
C37 C36 N8 131.0(11) . . ?
C36 C37 C38 123.7(17) . . ?
C39 C38 C37 128.7(16) . . ?
C41 C40 N8 120.9(9) . . ?
C40 C41 C42 108.7(10) . . ?
C43 C42 C41 138.6(14) . . ?
C45 C44 N8 119.6(9) . . ?
C44 C45 C46 106.2(9) . . ?
C47 C46 C45 91.8(11) . . ?
C49 C48 N8 120.9(6) . . ?
C48 C49 C50 115.3(7) . . ?
C51 C50 C49 123.4(8) . . ?
C52 O1 C55 99.5(7) . . ?
O1 C52 C53 111.6(9) . . ?
C52 C53 C54 104.4(11) . . ?
C53 C54 C55 101.6(7) . . ?
O1 C55 C54 102.1(9) . . ?
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 Cr1 0.270(4) 2_656 ?
Cr1 Cr2 1.904(3) . ?
Cr1 N1 2.050(4) 2_656 ?
Cr1 N4 2.059(4) . ?
Cr1 N6 2.062(4) . ?
Cr1 N1 2.082(4) . ?
Cr1 Cr2 2.173(4) 2_656 ?
Cr1 Cr2' 2.589(3) . ?
Cr2 N3 2.029(6) 2_656 ?
Cr2 N5 2.036(4) 2_656 ?
Cr2 N2 2.071(6) . ?
Cr2 N7 2.079(4) 2_656 ?
Cr2 Cr1 2.173(4) 2_656 ?
Cr2' N2 2.031(6) 2_656 ?
Cr2' N7 2.044(4) . ?
Cr2' N3 2.071(6) . ?
Cr2' N5 2.076(4) . ?
N1 C1 1.369(5) . ?
N1 C5 1.382(5) . ?
N1 Cr1 2.050(4) 2_656 ?
N2 C1 1.363(5) . ?
N2 C6 1.401(5) . ?
N2 Cr2' 2.031(6) 2_656 ?
N3 C5 1.354(5) . ?
N3 C12 1.406(5) . ?
N3 Cr2 2.029(6) 2_656 ?
N4 C18 1.374(4) 2_656 ?
N4 C18 1.374(4) . ?
N4 Cr1 2.059(4) 2_656 ?
N5 C18 1.343(5) . ?
N5 C21 1.422(5) . ?
N5 Cr2 2.036(4) 2_656 ?
N6 C27 1.372(4) 2_656 ?
N6 C27 1.372(4) . ?
N6 Cr1 2.062(4) 2_656 ?
N7 C27 1.339(4) . ?
N7 C30 1.416(5) . ?
N7 Cr2 2.079(4) 2_656 ?
C1 C2 1.406(6) . ?
C2 C3 1.375(6) . ?
C3 C4 1.367(6) . ?
C4 C5 1.408(6) . ?
C6 C11 1.395(6) . ?
C6 C7 1.402(5) . ?
C7 C8 1.380(6) . ?
C8 C9 1.374(7) . ?
C9 C10 1.377(7) . ?
C10 C11 1.386(6) . ?
C12 C13 1.384(6) . ?
C12 C17 1.398(6) . ?
C13 C14 1.390(6) . ?
C14 C15 1.369(8) . ?
C15 C16 1.360(8) . ?
C16 C17 1.386(7) . ?
C18 C19 1.419(5) . ?
C19 C20 1.372(5) . ?
C20 C19 1.372(5) 2_656 ?
C21 C26 1.368(6) . ?
C21 C22 1.373(6) . ?
C22 C23 1.400(8) . ?
C23 C24 1.342(9) . ?
C24 C25 1.347(8) . ?
C25 C26 1.389(7) . ?
C27 C28 1.416(5) . ?
C28 C29 1.377(5) . ?
C29 C28 1.377(5) 2_656 ?
C30 C31 1.379(6) . ?
C30 C35 1.381(7) . ?
C31 C32 1.391(8) . ?
C32 C33 1.357(11) . ?
C33 C34 1.369(11) . ?
C34 C35 1.389(8) . ?
N8 C40 1.479(7) . ?
N8 C36 1.515(7) . ?
N8 C44 1.519(9) . ?
N8 C48 1.521(8) . ?
C36 C37 1.244(14) . ?
C37 C38 1.504(14) . ?
C38 C39 1.32(2) . ?
C40 C41 1.352(11) . ?
C41 C42 1.61(2) . ?
C42 C43 1.12(2) . ?
C44 C45 1.491(13) . ?
C45 C46 1.78(2) . ?
C46 C47 1.492(15) . ?
C48 C49 1.431(9) . ?
C49 C50 1.454(10) . ?
C50 C51 1.432(10) . ?
O1 C52 1.326(10) . ?
O1 C55 1.433(13) . ?
C52 C53 1.366(11) . ?
C53 C54 1.45(2) . ?
C54 C55 1.53(2) . ?
