#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:07:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178935 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/64/4116452.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_4116452
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, 2(C4 H8 O)'
_chemical_formula_structural     'Cr2 (DPhIP)4, 2THF'
_chemical_formula_sum            'C76 H74 Cr2 N12 O2'
_chemical_formula_weight         1291.47
_chemical_name_systematic
;
 Tetrakis(2,6-diphenyliminopiperidinato)dichromium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.97(2)
_cell_angle_beta                 109.53(4)
_cell_angle_gamma                95.27(3)
_cell_formula_units_Z            2
_cell_length_a                   14.198(2)
_cell_length_b                   14.638(7)
_cell_length_c                   18.118(12)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      9.05
_cell_volume                     3270(3)
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16892
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        none
_diffrn_standards_number         'none (area detector dara)'
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_obs          0.0598
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0685P)²+7.5832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1588
_refine_ls_wR_factor_obs         0.1467
_reflns_number_observed          7108
_reflns_number_total             8273
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9912675_3.cif
_cod_data_source_block           1.2THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+7.5832P] 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^)+(0.0685P)^2^+7.5832P] 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        3270.1(26)
_cod_database_code               4116452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.41847(4) 1.30920(4) 0.73512(4) 0.0243(2) Uani 1 d . .
Cr2 Cr 0.50651(4) 1.20034(4) 0.75346(4) 0.0243(2) Uani 1 d . .
N1 N 0.2773(2) 1.4037(2) 0.7806(2) 0.0289(8) Uani 1 d . .
N2 N 0.3434(2) 1.2803(2) 0.8059(2) 0.0249(7) Uani 1 d . .
N3 N 0.4109(2) 1.1468(2) 0.8054(2) 0.0249(7) Uani 1 d . .
N4 N 0.5246(2) 1.0037(3) 0.6665(2) 0.0340(8) Uani 1 d . .
N5 N 0.4107(2) 1.0960(2) 0.6373(2) 0.0279(7) Uani 1 d . .
N6 N 0.2986(2) 1.1956(2) 0.6304(2) 0.0284(7) Uani 1 d . .
N7 N 0.3725(3) 1.4339(2) 0.6263(2) 0.0341(8) Uani 1 d . .
N8 N 0.4891(2) 1.3446(2) 0.6616(2) 0.0266(7) Uani 1 d . .
N9 N 0.6031(2) 1.2547(2) 0.7042(2) 0.0272(7) Uani 1 d . .
N10 N 0.6715(2) 1.1669(2) 0.8846(2) 0.0315(8) Uani 1 d . .
N11 N 0.6079(2) 1.2979(2) 0.8696(2) 0.0251(7) Uani 1 d . .
N12 N 0.5349(2) 1.4202(2) 0.8426(2) 0.0250(7) Uani 1 d . .
C1 C 0.4030(3) 1.0515(3) 0.8114(2) 0.0274(9) Uani 1 d . .
C2 C 0.4734(3) 1.0363(3) 0.8778(3) 0.0364(10) Uani 1 d . .
H2A H 0.5273(3) 1.0892(3) 0.9199(3) 0.044 Uiso 1 calc R .
C3 C 0.4650(4) 0.9439(3) 0.8825(3) 0.0481(12) Uani 1 d . .
H3B H 0.5138(4) 0.9339(3) 0.9274(3) 0.058 Uiso 1 calc R .
C4 C 0.3862(4) 0.8669(3) 0.8224(3) 0.0483(12) Uani 1 d . .
H4A H 0.3805(4) 0.8043(3) 0.8264(3) 0.058 Uiso 1 calc R .
C5 C 0.3153(4) 0.8809(3) 0.7561(3) 0.0462(12) Uani 1 d . .
H5A H 0.2612(4) 0.8279(3) 0.7145(3) 0.055 Uiso 1 calc R .
C6 C 0.3239(3) 0.9737(3) 0.7508(3) 0.0364(10) Uani 1 d . .
H6B H 0.2754(3) 0.9833(3) 0.7055(3) 0.044 Uiso 1 calc R .
C7 C 0.3443(3) 1.1979(3) 0.8230(2) 0.0237(8) Uani 1 d . .
C8 C 0.2714(3) 1.1669(3) 0.8590(3) 0.0310(9) Uani 1 d . .
H8A H 0.3058(3) 1.1375(3) 0.8993(3) 0.037 Uiso 1 calc R .
H8B H 0.2123(3) 1.1164(3) 0.8133(3) 0.037 Uiso 1 calc R .
C9 C 0.2348(3) 1.2550(3) 0.9037(3) 0.0345(10) Uani 1 d . .
H9A H 0.1807(3) 1.2323(3) 0.9202(3) 0.041 Uiso 1 calc R .
H9B H 0.2918(3) 1.3009(3) 0.9549(3) 0.041 Uiso 1 calc R .
C10 C 0.1935(3) 1.3074(3) 0.8437(2) 0.0287(9) Uani 1 d . .
H10A H 0.1312(3) 1.2639(3) 0.7962(2) 0.034 Uiso 1 calc R .
H10B H 0.1751(3) 1.3675(3) 0.8735(2) 0.034 Uiso 1 calc R .
C11 C 0.2702(3) 1.3350(3) 0.8103(2) 0.0264(9) Uani 1 d . .
C12 C 0.2082(3) 1.4659(3) 0.7701(2) 0.0327(10) Uani 1 d . .
C13 C 0.1035(3) 1.4410(3) 0.7525(3) 0.0444(11) Uani 1 d . .
H13A H 0.0749(3) 1.3789(3) 0.7499(3) 0.053 Uiso 1 calc R .
C14 C 0.0416(4) 1.5059(4) 0.7389(4) 0.0599(14) Uani 1 d . .
H14A H -0.0285(4) 1.4881(4) 0.7280(4) 0.072 Uiso 1 calc R .
C15 C 0.0813(5) 1.5962(4) 0.7412(4) 0.072(2) Uani 1 d . .
H15A H 0.0391(5) 1.6409(4) 0.7329(4) 0.086 Uiso 1 calc R .
C16 C 0.1835(5) 1.6207(4) 0.7559(4) 0.072(2) Uani 1 d . .
H16A H 0.2110(5) 1.6818(4) 0.7562(4) 0.086 Uiso 1 calc R .
C17 C 0.2462(4) 1.5564(3) 0.7700(3) 0.0495(12) Uani 1 d . .
H17A H 0.3159(4) 1.5743(3) 0.7797(3) 0.059 Uiso 1 calc R .
C18 C 0.1944(3) 1.2051(3) 0.6070(2) 0.0300(9) Uani 1 d . .
C19 C 0.1234(3) 1.1484(3) 0.6207(2) 0.0340(10) Uani 1 d . .
H19A H 0.1431(3) 1.1007(3) 0.6435(2) 0.041 Uiso 1 calc R .
C20 C 0.0239(3) 1.1610(3) 0.6014(3) 0.0405(11) Uani 1 d . .
H20A H -0.0238(3) 1.1216(3) 0.6106(3) 0.049 Uiso 1 calc R .
C21 C -0.0049(3) 1.2309(4) 0.5690(3) 0.0527(13) Uani 1 d . .
H21A H -0.0727(3) 1.2391(4) 0.5552(3) 0.063 Uiso 1 calc R .
C22 C 0.0648(4) 1.2891(4) 0.5565(4) 0.0568(14) Uani 1 d . .
H22A H 0.0449(4) 1.3379(4) 0.5351(4) 0.068 Uiso 1 calc R .
C23 C 0.1647(3) 1.2763(3) 0.5753(3) 0.0437(11) Uani 1 d . .
H23A H 0.2121(3) 1.3163(3) 0.5664(3) 0.052 Uiso 1 calc R .
C24 C 0.3171(3) 1.1081(3) 0.5974(2) 0.0309(9) Uani 1 d . .
C25 C 0.2428(3) 1.0265(3) 0.5171(3) 0.0374(10) Uani 1 d . .
H25A H 0.2511(3) 1.0366(3) 0.4685(3) 0.045 Uiso 1 calc R .
H25B H 0.1726(3) 1.0302(3) 0.5125(3) 0.045 Uiso 1 calc R .
C26 C 0.2583(3) 0.9248(3) 0.5137(3) 0.0405(11) Uani 1 d . .
H26A H 0.2163(3) 0.8753(3) 0.4571(3) 0.049 Uiso 1 calc R .
H26B H 0.2363(3) 0.9085(3) 0.5546(3) 0.049 Uiso 1 calc R .
C27 C 0.3700(3) 0.9220(3) 0.5339(3) 0.0377(10) Uani 1 d . .
H27A H 0.3809(3) 0.8594(3) 0.5404(3) 0.045 Uiso 1 calc R .
H27B H 0.3877(3) 0.9245(3) 0.4866(3) 0.045 Uiso 1 calc R .
C28 C 0.4391(3) 1.0066(3) 0.6131(2) 0.0295(9) Uani 1 d . .
C29 C 0.5678(3) 0.9199(3) 0.6517(3) 0.0359(10) Uani 1 d . .
C30 C 0.5923(3) 0.8805(3) 0.5811(3) 0.0398(10) Uani 1 d . .
H30A H 0.5742(3) 0.9064(3) 0.5384(3) 0.048 Uiso 1 calc R .
C31 C 0.6428(4) 0.8039(3) 0.5732(3) 0.0526(13) Uani 1 d . .
H31A H 0.6596(4) 0.7788(3) 0.5255(3) 0.063 Uiso 1 calc R .
C32 C 0.6686(4) 0.7641(4) 0.6336(4) 0.0626(15) Uani 1 d . .
H32A H 0.7017(4) 0.7109(4) 0.6274(4) 0.075 Uiso 1 calc R .
C33 C 0.6455(5) 0.8028(5) 0.7036(4) 0.080(2) Uani 1 d . .
H33A H 0.6631(5) 0.7759(5) 0.7456(4) 0.096 Uiso 1 calc R .
C34 C 0.5964(4) 0.8815(5) 0.7133(4) 0.063(2) Uani 1 d . .
H34A H 0.5829(4) 0.9083(5) 0.7624(4) 0.076 Uiso 1 calc R .
C35 C 0.3384(6) 1.5085(5) 0.5975(5) 0.029(2) Uiso 0.657(12) d PD 1
C36 C 0.2419(5) 1.4834(6) 0.5312(5) 0.035(2) Uiso 0.657(12) d PD 1
C37 C 0.1988(6) 1.5582(8) 0.5064(7) 0.048(2) Uiso 0.657(12) d PD 1
C38 C 0.2554(8) 1.6549(8) 0.5473(7) 0.053(3) Uiso 0.657(12) d PD 1
C39 C 0.3535(9) 1.6806(6) 0.6109(6) 0.056(3) Uiso 0.657(12) d PD 1
C40 C 0.3954(8) 1.6084(6) 0.6384(5) 0.046(3) Uiso 0.657(12) d PD 1
C35' C 0.3201(15) 1.4946(12) 0.5834(12) 0.046 Uiso 0.343(12) d PD 2
C36' C 0.2387(13) 1.4533(13) 0.5052(12) 0.063(6) Uiso 0.343(12) d PD 2
C37' C 0.1873(12) 1.5256(15) 0.4764(13) 0.063(6) Uiso 0.343(12) d PD 2
C38' C 0.2238(17) 1.6249(16) 0.5246(12) 0.067(6) Uiso 0.343(12) d PD 2
C39' C 0.3116(17) 1.6672(11) 0.6005(11) 0.058(5) Uiso 0.343(12) d PD 2
C40' C 0.3595(14) 1.6001(10) 0.6327(9) 0.040(5) Uiso 0.343(12) d PD 2
C41 C 0.4556(3) 1.4097(3) 0.6233(2) 0.0289(9) Uani 1 d . .
C42 C 0.5166(4) 1.4489(4) 0.5811(3) 0.0459(12) Uani 1 d . .
C43' C 0.5852(8) 1.3794(9) 0.5557(8) 0.050(4) Uani 0.55(2) d P 1
C43 C 0.6262(8) 1.4481(10) 0.6150(9) 0.042(5) Uani 0.45(2) d P 2
C44 C 0.6431(4) 1.3508(3) 0.6243(3) 0.0448(11) Uani 1 d . .
C45 C 0.5781(3) 1.3159(3) 0.6647(2) 0.0284(9) Uani 1 d . .
C46 C 0.7069(3) 1.2422(3) 0.7272(2) 0.0293(9) Uani 1 d . .
C47 C 0.7881(3) 1.3214(4) 0.7826(3) 0.0435(11) Uani 1 d . .
H47A H 0.7759(3) 1.3848(4) 0.8044(3) 0.052 Uiso 1 calc R .
C48 C 0.8877(3) 1.3075(4) 0.8060(3) 0.0562(14) Uani 1 d . .
H48A H 0.9429(3) 1.3617(4) 0.8436(3) 0.067 Uiso 1 calc R .
C49 C 0.9061(3) 1.2151(4) 0.7744(3) 0.0533(13) Uani 1 d . .
H49A H 0.9736(3) 1.2059(4) 0.7902(3) 0.064 Uiso 1 calc R .
C50 C 0.8258(3) 1.1368(4) 0.7202(3) 0.0458(12) Uani 1 d . .
H50A H 0.8383(3) 1.0736(4) 0.6984(3) 0.055 Uiso 1 calc R .
C51 C 0.7267(3) 1.1493(3) 0.6970(3) 0.0343(10) Uani 1 d . .
H51A H 0.6720(3) 1.0944(3) 0.6603(3) 0.041 Uiso 1 calc R .
C52 C 0.5288(7) 1.5234(5) 0.8701(6) 0.030(3) Uiso 0.657(12) d PD 1
C53 C 0.4937(5) 1.5621(5) 0.9337(5) 0.036(2) Uiso 0.657(12) d PD 1
C54 C 0.4946(5) 1.6631(5) 0.9635(5) 0.042(2) Uiso 0.657(12) d PD 1
C55 C 0.5284(7) 1.7221(6) 0.9261(5) 0.043(2) Uiso 0.657(12) d PD 1
C56 C 0.5612(7) 1.6864(6) 0.8630(5) 0.046(2) Uiso 0.657(12) d PD 1
C57 C 0.5616(7) 1.5824(5) 0.8329(4) 0.041(2) Uiso 0.657(12) d PD 1
C52' C 0.5441(11) 1.5231(8) 0.8600(9) 0.016(5) Uiso 0.343(12) d PD 2
C53' C 0.4905(9) 1.5749(8) 0.9058(9) 0.028(3) Uiso 0.343(12) d PD 2
C54' C 0.5002(10) 1.6782(10) 0.9302(10) 0.042(4) Uiso 0.343(12) d PD 2
C55' C 0.5653(12) 1.7285(10) 0.9064(10) 0.047(4) Uiso 0.343(12) d PD 2
C56' C 0.6165(12) 1.6803(9) 0.8595(8) 0.043(4) Uiso 0.343(12) d PD 2
C57' C 0.6084(11) 1.5743(8) 0.8358(7) 0.032(3) Uiso 0.343(12) d PD 2
C58 C 0.6097(3) 1.3949(3) 0.8923(2) 0.0259(9) Uani 1 d . .
C59 C 0.6959(3) 1.4704(3) 0.9695(3) 0.0342(10) Uani 1 d . .
H59A H 0.6717(3) 1.4935(3) 1.0156(3) 0.041 Uiso 1 calc R .
H59B H 0.7154(3) 1.5276(3) 0.9567(3) 0.041 Uiso 1 calc R .
C60 C 0.7898(3) 1.4287(3) 0.9987(3) 0.0390(10) Uani 1 d . .
H60A H 0.8240(3) 1.4195(3) 0.9588(3) 0.047 Uiso 1 calc R .
H60B H 0.8385(3) 1.4751(3) 1.0544(3) 0.047 Uiso 1 calc R .
C61 C 0.7565(3) 1.3308(3) 1.0034(3) 0.0392(10) Uani 1 d . .
H61A H 0.8162(3) 1.3022(3) 1.0203(3) 0.047 Uiso 1 calc R .
H61B H 0.7265(3) 1.3409(3) 1.0461(3) 0.047 Uiso 1 calc R .
C62 C 0.6788(3) 1.2606(3) 0.9187(2) 0.0286(9) Uani 1 d . .
C63 C 0.7317(3) 1.1157(3) 0.9284(3) 0.0380(10) Uani 1 d . .
C64 C 0.7318(4) 1.1133(4) 1.0042(3) 0.0469(12) Uani 1 d . .
H64A H 0.6961(4) 1.1535(4) 1.0316(3) 0.056 Uiso 1 calc R .
C65 C 0.7830(4) 1.0531(4) 1.0403(3) 0.0625(15) Uani 1 d . .
H65A H 0.7804(4) 1.0510(4) 1.0909(3) 0.075 Uiso 1 calc R .
C66 C 0.8381(5) 0.9961(5) 1.0016(4) 0.080(2) Uani 1 d . .
H66A H 0.8736(5) 0.9552(5) 1.0257(4) 0.096 Uiso 1 calc R .
C67 C 0.8406(5) 0.9997(5) 0.9275(4) 0.083(2) Uani 1 d . .
H67A H 0.8795(5) 0.9624(5) 0.9018(4) 0.100 Uiso 1 calc R .
C68 C 0.7868(4) 1.0573(4) 0.8905(3) 0.0580(14) Uani 1 d . .
H68A H 0.7874(4) 1.0569(4) 0.8387(3) 0.070 Uiso 1 calc R .
O1 O 1.0345(8) 1.2744(10) 1.0279(8) 0.237(5) Uani 1 d . .
O2 O 0.0157(4) 1.0006(4) 0.7075(3) 0.0890(13) Uani 1 d . .
C101 C 1.1440(11) 1.3404(16) 1.1698(9) 0.204(7) Uani 1 d . .
H10C H 1.1294(11) 1.3639(16) 1.2211(9) 0.245 Uiso 1 calc R .
H10D H 1.2099(11) 1.3209(16) 1.1836(9) 0.245 Uiso 1 calc R .
C102 C 1.0632(18) 1.2583(10) 1.1041(11) 0.260(12) Uani 1 d . .
H10E H 1.0871(18) 1.1965(10) 1.0968(11) 0.312 Uiso 1 calc R .
H10F H 1.0039(18) 1.2524(10) 1.1198(11) 0.312 Uiso 1 calc R .
C103 C 1.1458(8) 1.4121(7) 1.1373(12) 0.166(6) Uani 1 d . .
H10G H 1.1338(8) 1.4722(7) 1.1736(12) 0.199 Uiso 1 calc R .
H10J H 1.2131(8) 1.4286(7) 1.1354(12) 0.199 Uiso 1 calc R .
C104 C 1.0743(11) 1.3801(12) 1.0608(13) 0.216(9) Uani 1 d . .
H10H H 1.1028(11) 1.3964(12) 1.0231(13) 0.260 Uiso 1 calc R .
H10I H 1.0181(11) 1.4140(12) 1.0620(13) 0.260 Uiso 1 calc R .
C111 C 0.0050(6) 0.9121(5) 0.6425(5) 0.091(2) Uani 1 d . .
H11A H 0.0707(6) 0.9081(5) 0.6364(5) 0.109 Uiso 1 calc R .
H11B H -0.0456(6) 0.9090(5) 0.5889(5) 0.109 Uiso 1 calc R .
C112 C -0.0307(9) 0.8765(8) 0.7481(6) 0.175(6) Uani 1 d . .
H11C H -0.1011(9) 0.8664(8) 0.7454(6) 0.210 Uiso 1 calc R .
H11D H 0.0100(9) 0.8487(8) 0.7873(6) 0.210 Uiso 1 calc R .
C113 C -0.0291(10) 0.8289(7) 0.6639(6) 0.153(4) Uani 1 d . .
H11E H -0.0975(10) 0.7903(7) 0.6226(6) 0.183 Uiso 1 calc R .
H11F H 0.0189(10) 0.7848(7) 0.6650(6) 0.183 Uiso 1 calc R .
C114 C 0.0130(6) 0.9811(6) 0.7760(5) 0.096(2) Uani 1 d . .
H11G H -0.0289(6) 1.0206(6) 0.8007(5) 0.115 Uiso 1 calc R .
H11H H 0.0825(6) 0.9985(6) 0.8194(5) 0.115 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
N2 Cr1 N8 176.45(12) ?
N2 Cr1 N12 92.04(13) ?
N8 Cr1 N12 88.24(13) ?
N2 Cr1 N6 85.48(13) ?
N8 Cr1 N6 94.26(13) ?
N12 Cr1 N6 177.49(12) ?
N2 Cr1 Cr2 90.62(9) y
N8 Cr1 Cr2 92.92(9) y
N12 Cr1 Cr2 89.81(9) y
N6 Cr1 Cr2 89.85(10) y
N2 Cr1 N1 52.95(11) ?
N8 Cr1 N1 123.54(11) ?
N12 Cr1 N1 88.35(11) ?
N6 Cr1 N1 90.45(11) ?
Cr2 Cr1 N1 143.40(7) ?
N2 Cr1 N7 128.88(11) ?
N8 Cr1 N7 47.59(11) ?
N12 Cr1 N7 96.52(12) ?
N6 Cr1 N7 85.34(12) ?
Cr2 Cr1 N7 139.47(7) ?
N1 Cr1 N7 76.97(10) ?
N11 Cr2 N5 176.30(12) ?
N11 Cr2 N9 86.24(13) ?
N5 Cr2 N9 93.31(13) ?
N11 Cr2 N3 92.78(13) ?
N5 Cr2 N3 87.66(13) ?
N9 Cr2 N3 179.00(12) ?
N11 Cr2 Cr1 92.17(10) y
N5 Cr2 Cr1 91.50(10) y
N9 Cr2 Cr1 89.13(9) y
N3 Cr2 Cr1 91.08(9) y
N11 Cr2 N4 125.64(11) ?
N5 Cr2 N4 50.67(11) ?
N9 Cr2 N4 88.23(12) ?
N3 Cr2 N4 92.20(11) ?
Cr1 Cr2 N4 141.80(8) ?
N11 Cr2 N10 49.84(11) ?
N5 Cr2 N10 126.61(12) ?
N9 Cr2 N10 95.17(11) ?
N3 Cr2 N10 84.06(11) ?
Cr1 Cr2 N10 141.14(7) ?
N4 Cr2 N10 77.02(10) ?
C11 N1 C12 125.2(3) ?
C11 N1 Cr1 81.9(2) ?
C12 N1 Cr1 150.5(2) ?
C7 N2 C11 123.3(3) ?
C7 N2 Cr1 121.6(2) ?
C11 N2 Cr1 112.3(2) ?
C7 N3 C1 116.8(3) ?
C7 N3 Cr2 118.2(2) ?
C1 N3 Cr2 124.3(2) ?
C28 N4 C29 122.2(3) ?
C28 N4 Cr2 79.6(2) ?
C29 N4 Cr2 158.2(3) ?
C24 N5 C28 122.5(3) ?
C24 N5 Cr2 120.3(3) ?
C28 N5 Cr2 115.8(2) ?
C24 N6 C18 118.5(3) ?
C24 N6 Cr1 119.2(3) ?
C18 N6 Cr1 120.9(2) ?
C41 N7 C35 120.2(5) ?
C41 N7 C35' 124.4(9) ?
C41 N7 Cr1 75.8(2) ?
C35 N7 Cr1 160.1(4) ?
C35' N7 Cr1 159.9(9) ?
C45 N8 C41 121.5(3) ?
C45 N8 Cr1 117.6(2) ?
C41 N8 Cr1 119.9(3) ?
C45 N9 C46 117.4(3) ?
C45 N9 Cr2 121.4(3) ?
C46 N9 Cr2 120.0(2) ?
C62 N10 C63 122.0(3) ?
C62 N10 Cr2 78.1(2) ?
C63 N10 Cr2 159.4(3) ?
C58 N11 C62 122.6(3) ?
C58 N11 Cr2 119.8(2) ?
C62 N11 Cr2 117.4(2) ?
C58 N12 C52' 116.4(6) ?
C58 N12 C52 117.7(4) ?
C58 N12 Cr1 119.8(3) ?
C52' N12 Cr1 123.4(6) ?
C52 N12 Cr1 122.1(4) ?
C6 C1 C2 119.1(4) ?
C6 C1 N3 120.0(3) ?
C2 C1 N3 120.9(3) ?
C3 C2 C1 120.3(4) ?
C4 C3 C2 120.5(4) ?
C3 C4 C5 120.0(4) ?
C4 C5 C6 119.7(4) ?
C1 C6 C5 120.5(4) ?
N3 C7 N2 116.0(3) ?
N3 C7 C8 123.2(3) ?
N2 C7 C8 120.7(3) ?
C7 C8 C9 111.0(3) ?
C10 C9 C8 108.8(3) ?
C11 C10 C9 111.8(3) ?
N1 C11 N2 112.0(3) ?
N1 C11 C10 129.1(3) ?
N2 C11 C10 118.8(3) ?
C17 C12 C13 117.5(4) ?
C17 C12 N1 116.4(4) ?
C13 C12 N1 125.9(4) ?
C14 C13 C12 121.1(4) ?
C15 C14 C13 120.5(5) ?
C14 C15 C16 119.2(5) ?
C15 C16 C17 120.7(5) ?
C16 C17 C12 121.0(5) ?
C23 C18 C19 118.7(4) ?
C23 C18 N6 120.0(4) ?
C19 C18 N6 121.2(4) ?
C20 C19 C18 121.0(4) ?
C21 C20 C19 119.7(4) ?
C20 C21 C22 120.3(4) ?
C21 C22 C23 120.2(5) ?
C18 C23 C22 120.2(4) ?
N6 C24 N5 115.9(3) ?
N6 C24 C25 123.9(4) ?
N5 C24 C25 120.1(4) ?
C24 C25 C26 112.6(3) ?
C25 C26 C27 110.1(3) ?
C28 C27 C26 112.0(3) ?
N4 C28 N5 113.9(3) ?
N4 C28 C27 125.7(4) ?
N5 C28 C27 120.3(3) ?
C34 C29 C30 118.1(4) ?
C34 C29 N4 118.6(4) ?
C30 C29 N4 122.9(4) ?
C31 C30 C29 120.8(4) ?
C32 C31 C30 120.7(5) ?
C31 C32 C33 118.9(5) ?
C32 C33 C34 121.0(5) ?
C29 C34 C33 120.4(5) ?
C36 C35 N7 118.2(6) ?
C36 C35 C40 120.1(7) ?
N7 C35 C40 121.5(6) ?
C35 C36 C37 120.4(8) ?
C38 C37 C36 118.5(8) ?
C37 C38 C39 121.9(7) ?
C38 C39 C40 120.3(8) ?
C39 C40 C35 118.7(8) ?
C36' C35' C40' 124.9(14) ?
C36' C35' N7 122.2(13) ?
C40' C35' N7 112.8(12) ?
C35' C36' C37' 114.6(14) ?
C38' C37' C36' 119.7(14) ?
C37' C38' C39' 125.6(14) ?
C38' C39' C40' 116.3(13) ?
C39' C40' C35' 118.6(13) ?
N7 C41 N8 116.2(3) ?
N7 C41 C42 123.4(4) ?
N8 C41 C42 120.4(4) ?
C43 C42 C41 113.5(5) ?
C41 C42 C43' 111.5(5) ?
C44 C43' C42 111.9(7) ?
C42 C43 C44 112.2(8) ?
C43' C44 C45 113.1(5) ?
C45 C44 C43 112.7(5) ?
N9 C45 N8 116.1(3) ?
N9 C45 C44 122.3(4) ?
N8 C45 C44 121.5(4) ?
C47 C46 C51 118.8(4) ?
C47 C46 N9 120.7(4) ?
C51 C46 N9 120.4(3) ?
C46 C47 C48 120.0(5) ?
C49 C48 C47 120.4(5) ?
C50 C49 C48 119.5(4) ?
C49 C50 C51 120.7(5) ?
C50 C51 C46 120.5(4) ?
C53 C52 C57 121.2(7) ?
C53 C52 N12 120.1(7) ?
C57 C52 N12 118.7(7) ?
C52 C53 C54 119.5(8) ?
C53 C54 C55 118.8(7) ?
C56 C55 C54 123.1(7) ?
C55 C56 C57 118.2(7) ?
C52 C57 C56 119.1(7) ?
C57' C52' C53' 119.5(10) ?
C57' C52' N12 121.6(11) ?
C53' C52' N12 118.9(11) ?
C52' C53' C54' 122.6(12) ?
C55' C54' C53' 117.3(12) ?
C56' C55' C54' 121.9(12) ?
C55' C56' C57' 120.9(12) ?
C52' C57' C56' 117.8(11) ?
N12 C58 N11 116.5(3) ?
N12 C58 C59 122.5(3) ?
N11 C58 C59 120.9(3) ?
C58 C59 C60 112.5(3) ?
C61 C60 C59 109.0(3) ?
C62 C61 C60 110.0(3) ?
N10 C62 N11 114.6(3) ?
N10 C62 C61 126.6(4) ?
N11 C62 C61 118.8(3) ?
C68 C63 C64 117.8(4) ?
C68 C63 N10 118.6(4) ?
C64 C63 N10 123.4(4) ?
C65 C64 C63 121.5(5) ?
C66 C65 C64 119.6(5) ?
C67 C66 C65 119.4(5) ?
C66 C67 C68 120.8(5) ?
C67 C68 C63 120.9(5) ?
C102 O1 C104 99.8(13) ?
C114 O2 C111 109.3(5) ?
C103 C101 C102 105.2(12) ?
O1 C102 C101 109.2(13) ?
C104 C103 C101 109.3(11) ?
C103 C104 O1 111.9(11) ?
O2 C111 C113 108.3(6) ?
C114 C112 C113 106.5(7) ?
C112 C113 C111 104.6(8) ?
O2 C114 C112 108.6(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N2 2.035(3) y
Cr1 N8 2.073(3) y
Cr1 N12 2.112(3) y
Cr1 N6 2.129(3) y
Cr1 Cr2 2.1551(12) y
Cr1 N1 2.735(3) y
Cr1 N7 3.057(3) y
Cr2 N11 2.046(3) y
Cr2 N5 2.056(3) y
Cr2 N9 2.096(3) y
Cr2 N3 2.116(3) y
Cr2 N4 2.880(4) y
Cr2 N10 2.936(4) y
N1 C11 1.297(5) ?
N1 C12 1.407(5) ?
N2 C7 1.340(5) ?
N2 C11 1.376(5) ?
N3 C7 1.316(5) ?
N3 C1 1.431(5) ?
N4 C28 1.289(5) ?
N4 C29 1.409(5) ?
N5 C24 1.343(5) ?
N5 C28 1.382(5) ?
N6 C24 1.317(5) ?
N6 C18 1.430(5) ?
N7 C41 1.276(5) ?
N7 C35 1.412(8) ?
N7 C35' 1.46(2) ?
N8 C45 1.357(5) ?
N8 C41 1.381(5) ?
N9 C45 1.320(5) ?
N9 C46 1.437(5) ?
N10 C62 1.285(5) ?
N10 C63 1.404(5) ?
N11 C58 1.340(5) ?
N11 C62 1.386(5) ?
N12 C58 1.313(5) ?
N12 C52' 1.419(12) ?
N12 C52 1.449(8) ?
C1 C6 1.375(6) ?
C1 C2 1.381(6) ?
C2 C3 1.380(6) ?
C3 C4 1.365(7) ?
C4 C5 1.373(7) ?
C5 C6 1.391(6) ?
C7 C8 1.504(5) ?
C8 C9 1.522(5) ?
C9 C10 1.520(6) ?
C10 C11 1.494(5) ?
C12 C17 1.386(6) ?
C12 C13 1.397(6) ?
C13 C14 1.377(7) ?
C14 C15 1.371(8) ?
C15 C16 1.376(8) ?
C16 C17 1.379(7) ?
C18 C23 1.379(6) ?
C18 C19 1.384(6) ?
C19 C20 1.382(6) ?
C20 C21 1.366(7) ?
C21 C22 1.370(7) ?
C22 C23 1.389(7) ?
C24 C25 1.507(6) ?
C25 C26 1.510(6) ?
C26 C27 1.512(6) ?
C27 C28 1.495(6) ?
C29 C34 1.368(7) ?
C29 C30 1.395(6) ?
C30 C31 1.380(6) ?
C31 C32 1.363(7) ?
C32 C33 1.371(8) ?
C33 C34 1.393(8) ?
C35 C36 1.405(9) ?
C35 C40 1.422(10) ?
C36 C37 1.427(10) ?
C37 C38 1.382(14) ?
C38 C39 1.400(14) ?
C39 C40 1.407(10) ?
C35' C36' 1.39(2) ?
C35' C40' 1.45(2) ?
C36' C37' 1.47(2) ?
C37' C38' 1.37(2) ?
C38' C39' 1.41(2) ?
C39' C40' 1.41(2) ?
C41 C42 1.516(6) ?
C42 C43 1.473(12) ?
C42 C43' 1.541(11) ?
C43' C44 1.455(10) ?
C43 C44 1.518(12) ?
C44 C45 1.503(6) ?
C46 C47 1.381(6) ?
C46 C51 1.384(6) ?
C47 C48 1.390(6) ?
C48 C49 1.374(7) ?
C49 C50 1.363(7) ?
C50 C51 1.376(6) ?
C52 C53 1.383(11) ?
C52 C57 1.390(10) ?
C53 C54 1.396(9) ?
C54 C55 1.399(12) ?
C55 C56 1.345(12) ?
C56 C57 1.441(10) ?
C52' C57' 1.39(2) ?
C52' C53' 1.40(2) ?
C53' C54' 1.41(2) ?
C54' C55' 1.39(2) ?
C55' C56' 1.37(2) ?
C56' C57' 1.450(15) ?
C58 C59 1.510(6) ?
C59 C60 1.522(6) ?
C60 C61 1.506(6) ?
C61 C62 1.504(6) ?
C63 C68 1.384(6) ?
C63 C64 1.385(6) ?
C64 C65 1.381(7) ?
C65 C66 1.381(8) ?
C66 C67 1.372(8) ?
C67 C68 1.373(7) ?
O1 C102 1.41(2) ?
O1 C104 1.44(2) ?
O2 C114 1.374(8) ?
O2 C111 1.392(8) ?
C101 C103 1.36(2) ?
C101 C102 1.44(2) ?
C103 C104 1.31(2) ?
C111 C113 1.480(10) ?
C112 C114 1.447(11) ?
C112 C113 1.467(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 C11 N1 -10.7(4) y
Cr1 N8 C41 N7 -9.6(5) y
Cr2 N5 C28 N4 -2.6(4) y
Cr2 N11 C62 N10 -0.5(4) y
Cr1 N2 N3 Cr2 10.43(11) y
Cr2 N5 N6 Cr1 12.52(11) y
Cr1 N8 N9 Cr2 11.50(11) y
Cr2 N11 N12 Cr1 9.65(11) y
