#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:07:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178935 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/64/4116451.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_4116451
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, (C4 H8 O)'
_chemical_formula_structural     'Cr2 (DPhIP)4, THF'
_chemical_formula_sum            'C72 H72 Cr2 N12 O'
_chemical_formula_weight         1225.42
_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                 110.416(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.2495(8)
_cell_length_b                   16.4863(13)
_cell_length_c                   29.413(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     12383.6(14)
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23623
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        none
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_obs          0.0583
_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)+(0.0511P)²+57.0609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1555
_refine_ls_wR_factor_obs         0.1325
_reflns_number_observed          6769
_reflns_number_total             8029
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9912675_2.cif
_cod_data_source_block           1.THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+57.0609P] 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^)+(0.0511P)^2^+57.0609P] 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        12383.7(13)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4116451
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
Cr1 Cr 0.46235(2) 0.66909(4) 0.15278(2) 0.0232(2) Uani 1 d .
Cr2 Cr 0.52982(2) 0.67730(4) 0.12481(2) 0.0240(2) Uani 1 d .
N1 N 0.35493(12) 0.6624(2) 0.11836(12) 0.0278(8) Uani 1 d .
N2 N 0.41324(11) 0.6779(2) 0.08144(11) 0.0240(7) Uani 1 d .
N3 N 0.47944(12) 0.7062(2) 0.05401(11) 0.0261(7) Uani 1 d .
N4 N 0.60941(12) 0.7949(2) 0.12049(12) 0.0313(8) Uani 1 d .
N5 N 0.53480(12) 0.8009(2) 0.13700(11) 0.0263(8) Uani 1 d .
N6 N 0.46061(12) 0.7964(2) 0.15564(11) 0.0260(8) Uani 1 d .
N7 N 0.44345(13) 0.6562(2) 0.24047(11) 0.0287(8) Uani 1 d .
N8 N 0.51622(12) 0.6605(2) 0.22208(11) 0.0235(7) Uani 1 d .
N9 N 0.58355(11) 0.6517(2) 0.19413(11) 0.0248(7) Uani 1 d .
N10 N 0.58163(12) 0.5808(2) 0.08061(11) 0.0260(7) Uani 1 d .
N11 N 0.52040(12) 0.5541(2) 0.11272(11) 0.0245(7) Uani 1 d .
N12 N 0.46004(11) 0.5404(2) 0.14939(10) 0.0216(7) Uani 1 d .
C1 C 0.30507(15) 0.6604(2) 0.12263(15) 0.0312(10) Uani 1 d .
C2 C 0.2650(2) 0.6094(3) 0.0960(2) 0.0346(10) Uani 1 d .
H2A H 0.2701(2) 0.5749(3) 0.0726(2) 0.042 Uiso 1 calc R
C3 C 0.2177(2) 0.6086(3) 0.1033(2) 0.0412(11) Uani 1 d .
H3A H 0.1910(2) 0.5732(3) 0.0852(2) 0.049 Uiso 1 calc R
C4 C 0.2093(2) 0.6590(3) 0.1370(2) 0.0462(12) Uani 1 d .
H4A H 0.1766(2) 0.6600(3) 0.1410(2) 0.055 Uiso 1 calc R
C5 C 0.2492(2) 0.7080(3) 0.1646(2) 0.0505(13) Uani 1 d .
H5A H 0.2439(2) 0.7418(3) 0.1882(2) 0.061 Uiso 1 calc R
C6 C 0.2970(2) 0.7083(3) 0.1581(2) 0.0410(11) Uani 1 d .
H6A H 0.3243(2) 0.7411(3) 0.1780(2) 0.049 Uiso 1 calc R
C7 C 0.36152(14) 0.6765(2) 0.07791(14) 0.0262(9) Uani 1 d .
C8 C 0.31869(15) 0.6970(3) 0.03032(15) 0.0349(10) Uani 1 d .
H8A H 0.30424(15) 0.6466(3) 0.01318(15) 0.042 Uiso 1 calc R
H8B H 0.29039(15) 0.7255(3) 0.03702(15) 0.042 Uiso 1 calc R
C9 C 0.3383(2) 0.7492(3) -0.00189(15) 0.0366(10) Uani 1 d .
H9A H 0.3450(2) 0.8043(3) 0.01138(15) 0.044 Uiso 1 calc R
H9B H 0.3116(2) 0.7524(3) -0.03438(15) 0.044 Uiso 1 calc R
C10 C 0.38803(15) 0.7136(3) -0.00505(14) 0.0343(10) Uani 1 d .
H10A H 0.40225(15) 0.7503(3) -0.02357(14) 0.041 Uiso 1 calc R
H10B H 0.38010(15) 0.6617(3) -0.02236(14) 0.041 Uiso 1 calc R
C11 C 0.42860(15) 0.7003(2) 0.04479(14) 0.0267(9) Uani 1 d .
C12 C 0.49777(15) 0.7497(2) 0.02117(13) 0.0277(9) Uani 1 d .
C13 C 0.4867(2) 0.8317(3) 0.0128(2) 0.0441(12) Uani 1 d .
H13A H 0.4661(2) 0.8581(3) 0.0280(2) 0.053 Uiso 1 calc R
C14 C 0.5057(2) 0.8750(3) -0.0177(2) 0.062(2) Uani 1 d .
H14A H 0.4981(2) 0.9306(3) -0.0228(2) 0.075 Uiso 1 calc R
C15 C 0.5355(2) 0.8376(3) -0.0404(2) 0.0556(14) Uani 1 d .
H15A H 0.5478(2) 0.8672(3) -0.0616(2) 0.067 Uiso 1 calc R
C16 C 0.5475(2) 0.7573(3) -0.0322(2) 0.0445(12) Uani 1 d .
H16A H 0.5683(2) 0.7316(3) -0.0476(2) 0.053 Uiso 1 calc R
C17 C 0.5289(2) 0.7136(3) -0.00119(15) 0.0356(10) Uani 1 d .
H17A H 0.5378(2) 0.6585(3) 0.00463(15) 0.043 Uiso 1 calc R
C18 C 0.6577(2) 0.8230(2) 0.1193(2) 0.0331(10) Uani 1 d .
C19 C 0.6947(2) 0.8626(3) 0.1585(2) 0.0429(11) Uani 1 d .
H19A H 0.6858(2) 0.8772(3) 0.1856(2) 0.051 Uiso 1 calc R
C20 C 0.7439(2) 0.8805(3) 0.1582(2) 0.0545(14) Uani 1 d .
H20A H 0.7682(2) 0.9069(3) 0.1850(2) 0.065 Uiso 1 calc R
C21 C 0.7578(2) 0.8600(3) 0.1190(2) 0.061(2) Uani 1 d .
H21A H 0.7914(2) 0.8721(3) 0.1188(2) 0.073 Uiso 1 calc R
C22 C 0.7218(2) 0.8215(3) 0.0799(2) 0.0613(15) Uani 1 d .
H22A H 0.7310(2) 0.8076(3) 0.0529(2) 0.074 Uiso 1 calc R
C23 C 0.6720(2) 0.8029(3) 0.0800(2) 0.0446(12) Uani 1 d .
H23A H 0.6479(2) 0.7766(3) 0.0531(2) 0.054 Uiso 1 calc R
C24 C 0.5777(2) 0.8403(2) 0.13252(14) 0.0310(10) Uani 1 d .
C25 C 0.5832(2) 0.9301(3) 0.1420(2) 0.0440(12) Uani 1 d .
H25A H 0.5996(2) 0.9398(3) 0.1769(2) 0.053 Uiso 1 calc R
H25B H 0.6060(2) 0.9534(3) 0.1259(2) 0.053 Uiso 1 calc R
C26 C 0.5309(2) 0.9707(3) 0.1236(2) 0.0449(12) Uani 1 d .
H26A H 0.5161(2) 0.9658(3) 0.0882(2) 0.054 Uiso 1 calc R
H26B H 0.5349(2) 1.0285(3) 0.1318(2) 0.054 Uiso 1 calc R
C27 C 0.4943(2) 0.9325(2) 0.1456(2) 0.0375(11) Uani 1 d .
H27A H 0.4585(2) 0.9502(2) 0.1275(2) 0.045 Uiso 1 calc R
H27B H 0.5034(2) 0.9518(2) 0.1791(2) 0.045 Uiso 1 calc R
C28 C 0.49606(15) 0.8406(2) 0.14587(13) 0.0255(9) Uani 1 d .
C29 C 0.41870(15) 0.8371(2) 0.16517(14) 0.0273(9) Uani 1 d .
C30 C 0.4190(2) 0.8441(2) 0.2118(2) 0.0348(10) Uani 1 d .
H30A H 0.4472(2) 0.8226(2) 0.2375(2) 0.042 Uiso 1 calc R
C31 C 0.3786(2) 0.8825(3) 0.2215(2) 0.0453(12) Uani 1 d .
H31A H 0.3797(2) 0.8871(3) 0.2537(2) 0.054 Uiso 1 calc R
C32 C 0.3368(2) 0.9139(3) 0.1843(2) 0.0514(13) Uani 1 d .
H32A H 0.3094(2) 0.9401(3) 0.1909(2) 0.062 Uiso 1 calc R
C33 C 0.3356(2) 0.9067(3) 0.1375(2) 0.0490(13) Uani 1 d .
H33A H 0.3072(2) 0.9282(3) 0.1119(2) 0.059 Uiso 1 calc R
C34 C 0.3761(2) 0.8678(3) 0.1274(2) 0.0389(11) Uani 1 d .
H34A H 0.3746(2) 0.8622(3) 0.0952(2) 0.047 Uiso 1 calc R
C35 C 0.41299(15) 0.6500(2) 0.27053(14) 0.0294(9) Uani 1 d .
C36 C 0.3709(2) 0.5953(3) 0.2563(2) 0.0383(11) Uani 1 d .
H36A H 0.3647(2) 0.5632(3) 0.2285(2) 0.046 Uiso 1 calc R
C37 C 0.3385(2) 0.5883(3) 0.2833(2) 0.0448(12) Uani 1 d .
H37A H 0.3105(2) 0.5512(3) 0.2737(2) 0.054 Uiso 1 calc R
C38 C 0.3465(2) 0.6349(3) 0.3238(2) 0.0461(12) Uani 1 d .
H38A H 0.3244(2) 0.6296(3) 0.3421(2) 0.055 Uiso 1 calc R
C39 C 0.3871(2) 0.6892(3) 0.3376(2) 0.0478(12) Uani 1 d .
H39A H 0.3926(2) 0.7216(3) 0.3653(2) 0.057 Uiso 1 calc R
C40 C 0.4201(2) 0.6970(3) 0.3111(2) 0.0400(11) Uani 1 d .
H40A H 0.4477(2) 0.7347(3) 0.3210(2) 0.048 Uiso 1 calc R
C41 C 0.49379(15) 0.6531(2) 0.25713(14) 0.0247(9) Uani 1 d .
C42 C 0.5288(2) 0.6403(3) 0.30913(15) 0.0376(10) Uani 1 d .
H42A H 0.5393(2) 0.6932(3) 0.32472(15) 0.045 Uiso 1 calc R
H42B H 0.5091(2) 0.6117(3) 0.32649(15) 0.045 Uiso 1 calc R
C43 C 0.5766(2) 0.5925(3) 0.3130(2) 0.0482(12) Uani 1 d .
H43A H 0.5668(2) 0.5368(3) 0.3019(2) 0.058 Uiso 1 calc R
H43B H 0.6001(2) 0.5905(3) 0.3469(2) 0.058 Uiso 1 calc R
C44 C 0.60449(15) 0.6316(3) 0.28230(14) 0.0308(10) Uani 1 d .
H44A H 0.62014(15) 0.6829(3) 0.29727(14) 0.037 Uiso 1 calc R
H44B H 0.63283(15) 0.5960(3) 0.28118(14) 0.037 Uiso 1 calc R
C45 C 0.56763(14) 0.6476(2) 0.23128(14) 0.0243(9) Uani 1 d .
C46 C 0.63607(14) 0.6273(2) 0.20046(13) 0.0262(9) Uani 1 d .
C47 C 0.6480(2) 0.5461(3) 0.19926(15) 0.0345(10) Uani 1 d .
H47A H 0.6218(2) 0.5070(3) 0.19522(15) 0.041 Uiso 1 calc R
C48 C 0.6981(2) 0.5215(3) 0.2039(2) 0.0480(12) Uani 1 d .
H48A H 0.7059(2) 0.4660(3) 0.2038(2) 0.058 Uiso 1 calc R
C49 C 0.7365(2) 0.5786(3) 0.2088(2) 0.0462(12) Uani 1 d .
H49A H 0.7704(2) 0.5623(3) 0.2113(2) 0.055 Uiso 1 calc R
C50 C 0.7249(2) 0.6595(3) 0.2099(2) 0.0458(12) Uani 1 d .
H50A H 0.7510(2) 0.6987(3) 0.2132(2) 0.055 Uiso 1 calc R
C51 C 0.6751(2) 0.6836(3) 0.20629(14) 0.0332(10) Uani 1 d .
H51A H 0.6678(2) 0.7390(3) 0.20781(14) 0.040 Uiso 1 calc R
C52 C 0.61497(15) 0.5653(2) 0.05430(14) 0.0271(9) Uani 1 d .
C53 C 0.6646(2) 0.5995(3) 0.0705(2) 0.0373(11) Uani 1 d .
H53A H 0.6762(2) 0.6279(3) 0.1000(2) 0.045 Uiso 1 calc R
C54 C 0.6968(2) 0.5921(3) 0.0437(2) 0.0462(12) Uani 1 d .
H54A H 0.7303(2) 0.6158(3) 0.0550(2) 0.055 Uiso 1 calc R
C55 C 0.6805(2) 0.5502(3) 0.0001(2) 0.0460(12) Uani 1 d .
H55A H 0.7026(2) 0.5451(3) -0.0181(2) 0.055 Uiso 1 calc R
C56 C 0.6314(2) 0.5162(3) -0.0158(2) 0.0392(11) Uani 1 d .
H56A H 0.6199(2) 0.4875(3) -0.0453(2) 0.047 Uiso 1 calc R
C57 C 0.5991(2) 0.5235(2) 0.01063(14) 0.0318(10) Uani 1 d .
H57A H 0.5656(2) 0.4997(2) -0.00097(14) 0.038 Uiso 1 calc R
C58 C 0.55371(14) 0.5249(2) 0.09034(13) 0.0249(9) Uani 1 d .
C59 C 0.5569(2) 0.4355(2) 0.0817(2) 0.0343(10) Uani 1 d .
H59A H 0.5927(2) 0.4216(2) 0.0842(2) 0.041 Uiso 1 calc R
H59B H 0.5336(2) 0.4222(2) 0.0488(2) 0.041 Uiso 1 calc R
C60 C 0.5417(2) 0.3854(2) 0.11779(15) 0.0322(10) Uani 1 d .
H60A H 0.5685(2) 0.3906(2) 0.15011(15) 0.039 Uiso 1 calc R
H60B H 0.5392(2) 0.3281(2) 0.10842(15) 0.039 Uiso 1 calc R
C61 C 0.4896(2) 0.4147(2) 0.1189(2) 0.0310(10) Uani 1 d .
H61A H 0.4813(2) 0.3856(2) 0.1444(2) 0.037 Uiso 1 calc R
H61B H 0.4622(2) 0.4022(2) 0.0878(2) 0.037 Uiso 1 calc R
C62 C 0.48968(14) 0.5049(2) 0.12824(13) 0.0243(9) Uani 1 d .
C63 C 0.43020(15) 0.4880(2) 0.16906(14) 0.0255(9) Uani 1 d .
C64 C 0.4550(2) 0.4449(2) 0.21145(15) 0.0341(10) Uani 1 d .
H64A H 0.4907(2) 0.4537(2) 0.22887(15) 0.041 Uiso 1 calc R
C65 C 0.4274(2) 0.3888(3) 0.2282(2) 0.0385(11) Uani 1 d .
H65A H 0.4448(2) 0.3587(3) 0.2564(2) 0.046 Uiso 1 calc R
C66 C 0.3745(2) 0.3770(3) 0.2039(2) 0.0406(11) Uani 1 d .
H66A H 0.3558(2) 0.3391(3) 0.2154(2) 0.049 Uiso 1 calc R
C67 C 0.3494(2) 0.4212(3) 0.1626(2) 0.0382(11) Uani 1 d .
H67A H 0.3133(2) 0.4142(3) 0.1462(2) 0.046 Uiso 1 calc R
C68 C 0.3772(2) 0.4761(2) 0.14504(15) 0.0306(10) Uani 1 d .
H68A H 0.3597(2) 0.5055(2) 0.11658(15) 0.037 Uiso 1 calc R
O1S O 0.3895(2) 0.9702(4) 0.0130(2) 0.132(2) Uani 1 d .
C1S C 0.3786(4) 0.9699(8) -0.0377(4) 0.160(5) Uani 1 d .
H1SA H 0.3981(4) 0.9262(8) -0.0464(4) 0.192 Uiso 1 calc R
H1SB H 0.3891(4) 1.0216(8) -0.0480(4) 0.192 Uiso 1 calc R
C2S C 0.3233(3) 0.9575(5) -0.0613(3) 0.108(3) Uani 1 d .
H2SA H 0.3158(3) 0.9016(5) -0.0730(3) 0.129 Uiso 1 calc R
H2SB H 0.3090(3) 0.9947(5) -0.0888(3) 0.129 Uiso 1 calc R
C3S C 0.3008(3) 0.9747(6) -0.0228(4) 0.121(3) Uani 1 d .
H3SA H 0.2873(3) 0.9251(6) -0.0130(4) 0.145 Uiso 1 calc R
H3SB H 0.2724(3) 1.0146(6) -0.0340(4) 0.145 Uiso 1 calc R
C4S C 0.3482(4) 1.0093(6) 0.0199(3) 0.132(4) Uani 1 d .
H4SA H 0.3510(4) 1.0683(6) 0.0174(3) 0.159 Uiso 1 calc R
H4SB H 0.3457(4) 0.9958(6) 0.0514(3) 0.159 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'
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_publ_flag
N8 Cr1 N2 175.52(12) ?
N8 Cr1 N6 92.72(12) ?
N2 Cr1 N6 87.43(12) ?
N8 Cr1 N12 88.67(12) ?
N2 Cr1 N12 91.39(12) ?
N6 Cr1 N12 177.13(12) ?
N8 Cr1 Cr2 88.56(9) y
N2 Cr1 Cr2 86.97(9) y
N6 Cr1 Cr2 89.27(9) y
N12 Cr1 Cr2 93.27(8) y
N8 Cr1 N1 131.48(11) ?
N2 Cr1 N1 52.98(11) ?
N6 Cr1 N1 91.09(11) ?
N12 Cr1 N1 86.11(10) ?
Cr2 Cr1 N1 139.87(7) ?
N8 Cr1 N7 51.81(11) ?
N2 Cr1 N7 132.67(11) ?
N6 Cr1 N7 91.42(11) ?
N12 Cr1 N7 87.46(10) ?
Cr2 Cr1 N7 140.36(7) ?
N1 Cr1 N7 79.76(10) ?
N11 Cr2 N5 176.61(12) ?
N11 Cr2 N9 88.41(12) ?
N5 Cr2 N9 92.77(12) ?
N11 Cr2 N3 93.06(12) ?
N5 Cr2 N3 85.94(12) ?
N9 Cr2 N3 176.56(12) ?
N11 Cr2 Cr1 86.33(9) y
N5 Cr2 Cr1 90.48(9) y
N9 Cr2 Cr1 90.85(9) y
N3 Cr2 Cr1 92.34(9) y
N11 Cr2 N10 53.09(11) ?
N5 Cr2 N10 129.98(11) ?
N9 Cr2 N10 92.52(11) ?
N3 Cr2 N10 85.89(11) ?
Cr1 Cr2 N10 139.11(7) ?
N11 Cr2 N4 133.64(11) ?
N5 Cr2 N4 49.69(11) ?
N9 Cr2 N4 84.23(11) ?
N3 Cr2 N4 92.52(11) ?
Cr1 Cr2 N4 139.32(7) ?
N10 Cr2 N4 81.53(10) ?
C7 N1 C1 122.5(3) ?
C7 N1 Cr1 81.9(2) ?
C1 N1 Cr1 155.0(3) ?
C11 N2 C7 122.9(3) ?
C11 N2 Cr1 124.4(2) ?
C7 N2 Cr1 111.1(2) ?
C11 N3 C12 119.3(3) ?
C11 N3 Cr2 117.5(3) ?
C12 N3 Cr2 121.4(2) ?
C24 N4 C18 122.7(4) ?
C24 N4 Cr2 78.2(2) ?
C18 N4 Cr2 158.0(3) ?
C28 N5 C24 122.5(3) ?
C28 N5 Cr2 120.4(3) ?
C24 N5 Cr2 117.0(3) ?
C28 N6 C29 118.6(3) ?
C28 N6 Cr1 120.9(3) ?
C29 N6 Cr1 120.3(2) ?
C41 N7 C35 122.7(3) ?
C41 N7 Cr1 80.8(2) ?
C35 N7 Cr1 156.4(2) ?
C45 N8 C41 122.6(3) ?
C45 N8 Cr1 122.8(2) ?
C41 N8 Cr1 113.5(2) ?
C45 N9 C46 118.8(3) ?
C45 N9 Cr2 120.0(2) ?
C46 N9 Cr2 120.6(2) ?
C58 N10 C52 122.5(3) ?
C58 N10 Cr2 82.4(2) ?
C52 N10 Cr2 154.8(3) ?
C62 N11 C58 122.6(3) ?
C62 N11 Cr2 125.9(2) ?
C58 N11 Cr2 111.2(2) ?
C62 N12 C63 116.7(3) ?
C62 N12 Cr1 117.0(2) ?
C63 N12 Cr1 126.4(2) ?
C2 C1 C6 118.1(4) ?
C2 C1 N1 123.9(4) ?
C6 C1 N1 117.8(4) ?
C3 C2 C1 120.8(4) ?
C4 C3 C2 120.5(4) ?
C5 C4 C3 119.2(4) ?
C4 C5 C6 120.8(5) ?
C5 C6 C1 120.4(4) ?
N1 C7 N2 113.8(3) ?
N1 C7 C8 125.8(3) ?
N2 C7 C8 120.3(3) ?
C9 C8 C7 112.3(3) ?
C8 C9 C10 109.8(3) ?
C9 C10 C11 111.4(3) ?
N3 C11 N2 117.2(3) ?
N3 C11 C10 123.3(3) ?
N2 C11 C10 119.5(3) ?
C17 C12 C13 117.8(4) ?
C17 C12 N3 121.8(4) ?
C13 C12 N3 120.3(4) ?
C14 C13 C12 120.8(4) ?
C15 C14 C13 120.4(5) ?
C14 C15 C16 119.9(5) ?
C15 C16 C17 119.9(5) ?
C12 C17 C16 121.1(4) ?
C23 C18 C19 117.9(4) ?
C23 C18 N4 118.7(4) ?
C19 C18 N4 123.0(4) ?
C20 C19 C18 121.2(5) ?
C19 C20 C21 120.4(5) ?
C20 C21 C22 119.3(5) ?
C21 C22 C23 120.6(5) ?
C18 C23 C22 120.5(5) ?
N4 C24 N5 115.2(4) ?
N4 C24 C25 126.3(4) ?
N5 C24 C25 118.5(4) ?
C26 C25 C24 110.6(4) ?
C25 C26 C27 110.4(4) ?
C26 C27 C28 113.3(4) ?
N6 C28 N5 117.3(3) ?
N6 C28 C27 121.9(3) ?
N5 C28 C27 120.8(3) ?
C30 C29 C34 118.6(4) ?
C30 C29 N6 120.4(3) ?
C34 C29 N6 120.9(4) ?
C29 C30 C31 121.1(4) ?
C32 C31 C30 120.3(5) ?
C33 C32 C31 119.3(4) ?
C32 C33 C34 120.6(4) ?
C29 C34 C33 120.0(4) ?
C40 C35 C36 118.2(4) ?
C40 C35 N7 124.4(4) ?
C36 C35 N7 117.3(4) ?
C37 C36 C35 120.1(4) ?
C38 C37 C36 120.8(4) ?
C37 C38 C39 119.4(4) ?
C38 C39 C40 120.6(4) ?
C35 C40 C39 120.8(4) ?
N7 C41 N8 113.9(3) ?
N7 C41 C42 127.2(3) ?
N8 C41 C42 118.9(3) ?
C43 C42 C41 112.1(4) ?
C42 C43 C44 109.7(4) ?
C45 C44 C43 111.7(3) ?
N9 C45 N8 116.6(3) ?
N9 C45 C44 122.6(3) ?
N8 C45 C44 120.8(3) ?
C51 C46 C47 118.5(4) ?
C51 C46 N9 121.3(4) ?
C47 C46 N9 120.1(3) ?
C46 C47 C48 121.0(4) ?
C49 C48 C47 119.9(4) ?
C50 C49 C48 119.5(4) ?
C49 C50 C51 120.3(4) ?
C46 C51 C50 120.8(4) ?
C53 C52 C57 118.1(4) ?
C53 C52 N10 118.5(4) ?
C57 C52 N10 123.1(4) ?
C54 C53 C52 120.5(4) ?
C53 C54 C55 120.8(4) ?
C56 C55 C54 118.6(4) ?
C57 C56 C55 120.9(4) ?
C56 C57 C52 121.0(4) ?
N10 C58 N11 113.2(3) ?
N10 C58 C59 126.2(3) ?
N11 C58 C59 120.5(3) ?
C58 C59 C60 111.8(3) ?
C59 C60 C61 109.3(3) ?
C60 C61 C62 112.1(3) ?
N12 C62 N11 116.5(3) ?
N12 C62 C61 124.1(3) ?
N11 C62 C61 119.3(3) ?
C68 C63 C64 118.7(4) ?
C68 C63 N12 121.1(3) ?
C64 C63 N12 120.2(3) ?
C65 C64 C63 120.5(4) ?
C66 C65 C64 120.4(4) ?
C67 C66 C65 119.4(4) ?
C66 C67 C68 120.4(4) ?
C63 C68 C67 120.6(4) ?
C4S O1S C1S 106.0(7) ?
O1S C1S C2S 108.0(7) ?
C1S C2S C3S 104.3(8) ?
C2S C3S C4S 103.7(7) ?
O1S C4S C3S 101.6(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N8 2.060(3) y
Cr1 N2 2.063(3) y
Cr1 N6 2.102(3) y
Cr1 N12 2.123(3) y
Cr1 Cr2 2.2651(9) y
Cr1 N1 2.745(3) y
Cr1 N7 2.809(3) y
Cr2 N11 2.063(3) y
Cr2 N5 2.065(3) y
Cr2 N9 2.096(3) y
Cr2 N3 2.111(3) y
Cr2 N10 2.738(3) y
Cr2 N4 2.945(3) y
N1 C7 1.285(5) ?
N1 C1 1.408(5) ?
N2 C11 1.337(5) ?
N2 C7 1.377(5) ?
N3 C11 1.319(5) ?
N3 C12 1.426(5) ?
N4 C24 1.283(5) ?
N4 C18 1.407(5) ?
N5 C28 1.343(5) ?
N5 C24 1.383(5) ?
N6 C28 1.319(5) ?
N6 C29 1.434(5) ?
N7 C41 1.287(5) ?
N7 C35 1.412(5) ?
N8 C45 1.348(5) ?
N8 C41 1.375(5) ?
N9 C45 1.311(5) ?
N9 C46 1.435(5) ?
N10 C58 1.288(5) ?
N10 C52 1.407(5) ?
N11 C62 1.354(5) ?
N11 C58 1.380(5) ?
N12 C62 1.316(5) ?
N12 C63 1.439(5) ?
C1 C2 1.385(6) ?
C1 C6 1.386(6) ?
C2 C3 1.380(6) ?
C3 C4 1.371(7) ?
C4 C5 1.370(7) ?
C5 C6 1.381(6) ?
C7 C8 1.515(5) ?
C8 C9 1.509(6) ?
C9 C10 1.510(6) ?
C10 C11 1.513(5) ?
C12 C17 1.377(6) ?
C12 C13 1.389(6) ?
C13 C14 1.379(7) ?
C14 C15 1.365(7) ?
C15 C16 1.365(7) ?
C16 C17 1.389(6) ?
C18 C23 1.383(6) ?
C18 C19 1.400(6) ?
C19 C20 1.376(6) ?
C20 C21 1.376(8) ?
C21 C22 1.377(8) ?
C22 C23 1.393(7) ?
C24 C25 1.505(6) ?
C25 C26 1.496(6) ?
C26 C27 1.504(6) ?
C27 C28 1.516(6) ?
C29 C30 1.373(6) ?
C29 C34 1.392(6) ?
C30 C31 1.385(6) ?
C31 C32 1.376(7) ?
C32 C33 1.371(7) ?
C33 C34 1.395(6) ?
C35 C40 1.379(6) ?
C35 C36 1.404(6) ?
C36 C37 1.383(6) ?
C37 C38 1.369(7) ?
C38 C39 1.370(7) ?
C39 C40 1.386(6) ?
C41 C42 1.508(5) ?
C42 C43 1.494(6) ?
C43 C44 1.510(6) ?
C44 C45 1.509(5) ?
C46 C51 1.377(6) ?
C46 C47 1.381(6) ?
C47 C48 1.384(6) ?
C48 C49 1.377(7) ?
C49 C50 1.375(7) ?
C50 C51 1.382(6) ?
C52 C53 1.386(6) ?
C52 C57 1.388(6) ?
C53 C54 1.376(6) ?
C54 C55 1.385(7) ?
C55 C56 1.373(6) ?
C56 C57 1.369(6) ?
C58 C59 1.504(6) ?
C59 C60 1.511(6) ?
C60 C61 1.511(5) ?
C61 C62 1.512(5) ?
C63 C68 1.384(5) ?
C63 C64 1.389(6) ?
C64 C65 1.387(6) ?
C65 C66 1.380(6) ?
C66 C67 1.376(6) ?
C67 C68 1.389(6) ?
O1S C4S 1.373(9) ?
O1S C1S 1.415(10) ?
C1S C2S 1.438(11) ?
C2S C3S 1.490(11) ?
C3S C4S 1.562(13) ?
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
Cr1 N2 C7 N1 -6.3(4) y
Cr1 N8 C41 N7 -2.7(4) y
Cr2 N5 C24 N4 0.9(4) y
Cr2 N11 C58 N10 -2.2(4) y
