#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319767.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_4319767
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         'C68 H56 Cr2 N12, C7 H8'
_chemical_formula_structural     Cr2(C17H14N3)4.C7H8
_chemical_formula_sum            'C75 H64 Cr2 N12'
_chemical_formula_weight         1237.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4601(11)
_cell_length_b                   32.321(37)
_cell_length_c                   18.7981(14)
_cell_measurement_reflns_used    248
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.
_cell_measurement_theta_min      9.1
_cell_volume                     6111(7)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'SHELXTL V5.02 (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       '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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24885
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.145
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1550
_refine_ls_wR_factor_obs         0.1357
_reflns_number_observed          6576
_reflns_number_total             7919
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001376g_1.cif
_cod_data_source_block           str2998
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+16.0000P] 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^)+(0.0450P)^2^+16.0000P] 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        6110.8(70)
_cod_database_code               4319767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.74902(7) 0.13156(2) 0.79964(4) 0.0270(2) Uani 1 d . .
Cr2 Cr 0.81695(7) 0.18489(2) 0.79577(4) 0.0275(2) Uani 1 d . .
N1 N 1.0053(3) 0.16739(11) 0.8603(2) 0.0316(9) Uani 1 d . .
N2 N 0.9161(3) 0.10314(11) 0.8605(2) 0.0305(9) Uani 1 d . .
N3 N 0.7991(4) 0.04234(12) 0.8557(2) 0.0391(10) Uani 1 d . .
H3N H 0.7390(51) 0.0530(16) 0.8637(27) 0.041(16) Uiso 1 d . .
N4 N 0.9702(4) 0.24376(13) 0.7172(2) 0.0393(10) Uani 1 d . .
H4N H 1.0061(46) 0.2397(15) 0.7595(28) 0.034(15) Uiso 1 d . .
N5 N 0.8816(3) 0.17801(11) 0.7035(2) 0.0300(9) Uani 1 d . .
N6 N 0.7915(3) 0.11366(11) 0.7033(2) 0.0302(8) Uani 1 d . .
N7 N 0.8383(4) 0.27490(13) 0.8620(3) 0.0416(11) Uani 1 d . .
H7N H 0.8080(46) 0.2718(15) 0.8208(27) 0.032(15) Uiso 1 d . .
N8 N 0.7730(3) 0.20935(11) 0.8866(2) 0.0300(8) Uani 1 d . .
N9 N 0.7042(3) 0.14318(11) 0.8981(2) 0.0293(8) Uani 1 d . .
N10 N 0.6367(3) 0.20625(11) 0.7296(2) 0.0313(9) Uani 1 d . .
N11 N 0.5563(3) 0.14153(11) 0.7404(2) 0.0307(9) Uani 1 d . .
N12 N 0.4987(4) 0.07380(12) 0.7565(2) 0.0376(10) Uani 1 d . .
H12N H 0.5731(50) 0.0642(15) 0.7441(26) 0.045(14) Uiso 1 d . .
C1 C 1.1205(4) 0.19295(14) 0.8734(2) 0.0324(11) Uani 1 d . .
C2 C 1.1356(5) 0.2268(2) 0.9195(3) 0.0412(12) Uani 1 d . .
H2 H 1.0678(5) 0.2335(2) 0.9415(3) 0.049 Uiso 1 calc R .
C3 C 1.2498(6) 0.2511(2) 0.9341(3) 0.0557(15) Uani 1 d . .
H3 H 1.2584(6) 0.2743(2) 0.9653(3) 0.067 Uiso 1 calc R .
C4 C 1.3500(6) 0.2410(2) 0.9024(4) 0.062(2) Uani 1 d . .
H4 H 1.4283(6) 0.2569(2) 0.9131(4) 0.074 Uiso 1 calc R .
C5 C 1.3354(5) 0.2079(2) 0.8554(3) 0.060(2) Uani 1 d . .
H5 H 1.4036(5) 0.2013(2) 0.8335(3) 0.072 Uiso 1 calc R .
C6 C 1.2211(5) 0.1841(2) 0.8399(3) 0.0480(13) Uani 1 d . .
H6 H 1.2111(5) 0.1618(2) 0.8066(3) 0.058 Uiso 1 calc R .
C7 C 1.0256(4) 0.12809(14) 0.8833(2) 0.0321(11) Uani 1 d . .
C8 C 1.1442(5) 0.1108(2) 0.9291(3) 0.0416(12) Uani 1 d . .
H8 H 1.2211(5) 0.1271(2) 0.9459(3) 0.050 Uiso 1 calc R .
C9 C 1.1448(5) 0.0702(2) 0.9485(3) 0.0484(13) Uani 1 d . .
H9 H 1.2236(5) 0.0587(2) 0.9789(3) 0.058 Uiso 1 calc R .
C10 C 1.0340(5) 0.04519(15) 0.9252(3) 0.0422(12) Uani 1 d . .
H10B H 1.0359(5) 0.01714(15) 0.9387(3) 0.051 Uiso 1 calc R .
C11 C 0.9214(4) 0.06325(14) 0.8816(3) 0.0345(11) Uani 1 d . .
C12 C 0.7852(5) -0.00098(14) 0.8550(3) 0.0357(11) Uani 1 d . .
C13 C 0.8678(5) -0.0267(2) 0.8294(3) 0.0514(14) Uani 1 d . .
H13 H 0.9393(5) -0.0154(2) 0.8147(3) 0.062 Uiso 1 calc R .
C14 C 0.8466(6) -0.0686(2) 0.8252(3) 0.061(2) Uani 1 d . .
H14 H 0.9051(6) -0.0858(2) 0.8086(3) 0.073 Uiso 1 calc R .
C15 C 0.7410(6) -0.0859(2) 0.8449(3) 0.058(2) Uani 1 d . .
H15 H 0.7274(6) -0.1147(2) 0.8422(3) 0.069 Uiso 1 calc R .
C16 C 0.6560(6) -0.0606(2) 0.8686(3) 0.0519(14) Uani 1 d . .
H16 H 0.5820(6) -0.0720(2) 0.8809(3) 0.062 Uiso 1 calc R .
C17 C 0.6787(5) -0.01843(15) 0.8745(3) 0.0428(12) Uani 1 d . .
H17 H 0.6211(5) -0.00138(15) 0.8920(3) 0.051 Uiso 1 calc R .
C18 C 1.0139(5) 0.28167(14) 0.6941(3) 0.0374(11) Uani 1 d . .
C19 C 0.9525(5) 0.2988(2) 0.6260(3) 0.0464(13) Uani 1 d . .
H19 H 0.8825(5) 0.2846(2) 0.5930(3) 0.056 Uiso 1 calc R .
C20 C 0.9928(6) 0.3366(2) 0.6062(3) 0.055(2) Uani 1 d . .
H20 H 0.9510(6) 0.3478(2) 0.5594(3) 0.066 Uiso 1 calc R .
C21 C 1.0927(6) 0.3579(2) 0.6538(4) 0.063(2) Uani 1 d . .
H21 H 1.1207(6) 0.3835(2) 0.6399(4) 0.076 Uiso 1 calc R .
C22 C 1.1520(6) 0.3417(2) 0.7219(4) 0.067(2) Uani 1 d . .
H22 H 1.2198(6) 0.3567(2) 0.7552(4) 0.081 Uiso 1 calc R .
C23 C 1.1137(5) 0.3036(2) 0.7428(3) 0.0530(14) Uani 1 d . .
H23 H 1.1554(5) 0.2927(2) 0.7898(3) 0.064 Uiso 1 calc R .
C24 C 0.9421(4) 0.20805(14) 0.6737(2) 0.0323(11) Uani 1 d . .
C25 C 0.9691(4) 0.2033(2) 0.6071(3) 0.0378(11) Uani 1 d . .
H25 H 1.0072(4) 0.2248(2) 0.5862(3) 0.045 Uiso 1 calc R .
C26 C 0.9383(5) 0.1654(2) 0.5713(3) 0.0411(12) Uani 1 d . .
H26 H 0.9567(5) 0.1613(2) 0.5257(3) 0.049 Uiso 1 calc R .
C27 C 0.8824(5) 0.1342(2) 0.6007(2) 0.0377(11) Uani 1 d . .
H27 H 0.8641(5) 0.1086(2) 0.5762(2) 0.045 Uiso 1 calc R .
C28 C 0.8516(4) 0.14076(14) 0.6690(2) 0.0302(10) Uani 1 d . .
C29 C 0.7585(5) 0.07446(14) 0.6685(2) 0.0357(11) Uani 1 d . .
C30 C 0.8505(8) 0.0429(2) 0.6815(3) 0.078(2) Uani 1 d . .
H30 H 0.9361(8) 0.0471(2) 0.7132(3) 0.094 Uiso 1 calc R .
C31 C 0.8164(12) 0.0046(2) 0.6474(4) 0.113(3) Uani 1 d . .
H31 H 0.8797(12) -0.0168(2) 0.6563(4) 0.135 Uiso 1 calc R .
C32 C 0.6936(12) -0.0023(2) 0.6018(4) 0.100(3) Uani 1 d . .
H32 H 0.6713(12) -0.0284(2) 0.5799(4) 0.120 Uiso 1 calc R .
C33 C 0.6022(8) 0.0291(3) 0.5877(4) 0.082(2) Uani 1 d . .
H33 H 0.5174(8) 0.0245(3) 0.5553(4) 0.099 Uiso 1 calc R .
C34 C 0.6336(6) 0.0675(2) 0.6209(3) 0.057(2) Uani 1 d . .
H34 H 0.5699(6) 0.0888(2) 0.6111(3) 0.068 Uiso 1 calc R .
C35 C 0.8985(5) 0.31408(14) 0.8803(3) 0.0397(12) Uani 1 d . .
C36 C 0.8726(6) 0.3447(2) 0.8274(3) 0.0517(14) Uani 1 d . .
H36 H 0.8133(6) 0.3396(2) 0.7807(3) 0.062 Uiso 1 calc R .
C37 C 0.9338(7) 0.3830(2) 0.8428(4) 0.072(2) Uani 1 d . .
H37 H 0.9155(7) 0.4039(2) 0.8065(4) 0.087 Uiso 1 calc R .
C38 C 1.0203(7) 0.3907(2) 0.9104(5) 0.078(2) Uani 1 d . .
H38 H 1.0609(7) 0.4168(2) 0.9209(5) 0.094 Uiso 1 calc R .
C39 C 1.0475(6) 0.3602(2) 0.9629(4) 0.064(2) Uani 1 d . .
H39 H 1.1083(6) 0.3654(2) 1.0091(4) 0.077 Uiso 1 calc R .
C40 C 0.9867(5) 0.3218(2) 0.9489(3) 0.0518(14) Uani 1 d . .
H40 H 1.0052(5) 0.3012(2) 0.9857(3) 0.062 Uiso 1 calc R .
C41 C 0.7926(4) 0.24919(14) 0.9097(2) 0.0343(11) Uani 1 d . .
C42 C 0.7700(5) 0.2623(2) 0.9749(3) 0.0410(12) Uani 1 d . .
H42 H 0.7825(5) 0.2902(2) 0.9895(3) 0.049 Uiso 1 calc R .
C43 C 0.7285(5) 0.2336(2) 1.0182(3) 0.0420(12) Uani 1 d . .
H43 H 0.7154(5) 0.2418(2) 1.0636(3) 0.050 Uiso 1 calc R .
C44 C 0.7065(4) 0.19362(15) 0.9961(2) 0.0369(11) Uani 1 d . .
H44 H 0.6784(4) 0.17429(15) 1.0261(2) 0.044 Uiso 1 calc R .
C45 C 0.7262(4) 0.18130(14) 0.9278(2) 0.0299(10) Uani 1 d . .
C46 C 0.6783(4) 0.11171(14) 0.9451(2) 0.0320(11) Uani 1 d . .
C47 C 0.7810(5) 0.09507(15) 1.0016(3) 0.0391(12) Uani 1 d . .
H47 H 0.8678(5) 0.10550(15) 1.0098(3) 0.047 Uiso 1 calc R .
C48 C 0.7567(6) 0.0634(2) 1.0455(3) 0.0464(13) Uani 1 d . .
H48 H 0.8269(6) 0.0526(2) 1.0836(3) 0.056 Uiso 1 calc R .
C49 C 0.6316(6) 0.0476(2) 1.0341(3) 0.0504(14) Uani 1 d . .
H49 H 0.6159(6) 0.0260(2) 1.0640(3) 0.060 Uiso 1 calc R .
C50 C 0.5282(5) 0.0634(2) 0.9785(3) 0.0490(13) Uani 1 d . .
H50 H 0.4421(5) 0.0525(2) 0.9703(3) 0.059 Uiso 1 calc R .
C51 C 0.5517(5) 0.09560(14) 0.9345(3) 0.0371(11) Uani 1 d . .
H51 H 0.4808(5) 0.10652(14) 0.8970(3) 0.045 Uiso 1 calc R .
C52 C 0.6096(4) 0.24711(13) 0.7008(2) 0.0333(11) Uani 1 d . .
C53 C 0.6386(5) 0.2591(2) 0.6364(3) 0.0458(13) Uani 1 d . .
H53 H 0.6820(5) 0.2405(2) 0.6124(3) 0.055 Uiso 1 calc R .
C54 C 0.6045(6) 0.2981(2) 0.6069(3) 0.0560(15) Uani 1 d . .
H54 H 0.6265(6) 0.3060(2) 0.5635(3) 0.067 Uiso 1 calc R .
C55 C 0.5394(6) 0.3253(2) 0.6403(3) 0.0560(15) Uani 1 d . .
H55 H 0.5137(6) 0.3514(2) 0.6192(3) 0.067 Uiso 1 calc R .
C56 C 0.5118(6) 0.3142(2) 0.7047(3) 0.063(2) Uani 1 d . .
H56 H 0.4684(6) 0.3330(2) 0.7283(3) 0.075 Uiso 1 calc R .
C57 C 0.5470(5) 0.2756(2) 0.7356(3) 0.0476(13) Uani 1 d . .
H57 H 0.5286(5) 0.2686(2) 0.7803(3) 0.057 Uiso 1 calc R .
C58 C 0.5325(4) 0.18052(14) 0.7125(2) 0.0322(11) Uani 1 d . .
C59 C 0.4028(5) 0.1908(2) 0.6683(3) 0.0453(13) Uani 1 d . .
H59 H 0.3848(5) 0.2171(2) 0.6466(3) 0.054 Uiso 1 calc R .
C60 C 0.3059(5) 0.1619(2) 0.6581(3) 0.0558(15) Uani 1 d . .
H60 H 0.2194(5) 0.1689(2) 0.6303(3) 0.067 Uiso 1 calc R .
C61 C 0.3295(5) 0.1224(2) 0.6871(3) 0.0484(13) Uani 1 d . .
H61 H 0.2610(5) 0.1027(2) 0.6798(3) 0.058 Uiso 1 calc R .
C62 C 0.4580(4) 0.11310(14) 0.7274(2) 0.0347(11) Uani 1 d . .
C63 C 0.4066(5) 0.04095(15) 0.7556(3) 0.0380(11) Uani 1 d . .
C64 C 0.4279(5) 0.0027(2) 0.7285(3) 0.0477(13) Uani 1 d . .
H64 H 0.5002(5) -0.0011(2) 0.7085(3) 0.057 Uiso 1 calc R .
C65 C 0.3432(6) -0.0302(2) 0.7304(3) 0.063(2) Uani 1 d . .
H65 H 0.3587(6) -0.0562(2) 0.7122(3) 0.076 Uiso 1 calc R .
C66 C 0.2379(6) -0.0245(2) 0.7587(3) 0.062(2) Uani 1 d . .
H66 H 0.1797(6) -0.0466(2) 0.7594(3) 0.075 Uiso 1 calc R .
C67 C 0.2171(5) 0.0135(2) 0.7862(3) 0.057(2) Uani 1 d . .
H67 H 0.1441(5) 0.0174(2) 0.8056(3) 0.068 Uiso 1 calc R .
C68 C 0.3017(5) 0.0460(2) 0.7858(3) 0.0464(13) Uani 1 d . .
H68 H 0.2880(5) 0.0717(2) 0.8061(3) 0.056 Uiso 1 calc R .
C69A C 0.0991(24) 0.0367(7) 0.5728(12) 0.143(9) Uiso 0.46(2) d PD 1
H69A H 0.1928(24) 0.0377(7) 0.5992(12) 0.215 Uiso 0.46(2) calc PR 1
H69B H 0.0752(24) 0.0086(7) 0.5559(12) 0.215 Uiso 0.46(2) calc PR 1
H69C H 0.0467(24) 0.0452(7) 0.6055(12) 0.215 Uiso 0.46(2) calc PR 1
C70A C 0.0731(13) 0.0643(4) 0.5092(8) 0.093(6) Uiso 0.46(2) d PGD 1
C71A C -0.0535(11) 0.0690(5) 0.4613(9) 0.177(16) Uiso 0.46(2) d PGD 1
H71A H -0.1250(14) 0.0538(8) 0.4689(13) 0.213 Uiso 0.46(2) calc PR 1
C72A C -0.0742(14) 0.0963(6) 0.4020(8) 0.139(9) Uiso 0.46(2) d PG 1
H72A H -0.1598(16) 0.0995(8) 0.3696(11) 0.166 Uiso 0.46(2) calc PR 1
C73A C 0.0316(19) 0.1189(5) 0.3908(7) 0.130(8) Uiso 0.46(2) d PG 1
H73A H 0.0175(26) 0.1374(7) 0.3507(9) 0.156 Uiso 0.46(2) calc PR 1
C74A C 0.1581(16) 0.1142(5) 0.4387(9) 0.128(11) Uiso 0.46(2) d PG 1
H74A H 0.2297(20) 0.1295(7) 0.4311(12) 0.154 Uiso 0.46(2) calc PR 1
C75A C 0.1789(11) 0.0869(5) 0.4979(8) 0.092(6) Uiso 0.46(2) d PG 1
H75A H 0.2644(11) 0.0838(7) 0.5304(11) 0.111 Uiso 0.46(2) calc PR 1
C69B C 0.1694(20) 0.0497(7) 0.5384(12) 0.165(10) Uiso 0.54(2) d PD 2
H69D H 0.2629(20) 0.0560(7) 0.5460(12) 0.248 Uiso 0.54(2) calc PR 2
H69E H 0.1531(20) 0.0210(7) 0.5240(12) 0.248 Uiso 0.54(2) calc PR 2
H69F H 0.1450(20) 0.0546(7) 0.5839(12) 0.248 Uiso 0.54(2) calc PR 2
C70B C 0.0903(9) 0.0761(3) 0.4804(6) 0.118(6) Uiso 0.54(2) d PGD 2
C71B C -0.0477(8) 0.0753(3) 0.4552(5) 0.058(4) Uiso 0.54(2) d PGD 2
H71B H -0.0958(12) 0.0545(4) 0.4716(8) 0.069 Uiso 0.54(2) calc PR 2
C72B C -0.1146(7) 0.1053(3) 0.4059(6) 0.107(6) Uiso 0.54(2) d PG 2
H72B H -0.2079(7) 0.1048(5) 0.3889(9) 0.129 Uiso 0.54(2) calc PR 2
C73B C -0.0435(10) 0.1361(3) 0.3818(5) 0.095(5) Uiso 0.54(2) d PG 2
H73B H -0.0887(14) 0.1564(4) 0.3484(7) 0.113 Uiso 0.54(2) calc PR 2
C74B C 0.0945(10) 0.1368(3) 0.4069(6) 0.090(5) Uiso 0.54(2) d PG 2
H74B H 0.1426(13) 0.1576(4) 0.3905(9) 0.107 Uiso 0.54(2) calc PR 2
C75B C 0.1614(7) 0.1068(4) 0.4562(8) 0.090(6) Uiso 0.54(2) d PG 2
H75B H 0.2547(7) 0.1073(5) 0.4732(11) 0.107 Uiso 0.54(2) calc PR 2
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'
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
Cr2 Cr1 N2 99.29(11) . . y
Cr2 Cr1 N11 99.30(11) . . y
N2 Cr1 N11 161.40(15) . . y
Cr2 Cr1 N6 92.77(11) . . y
N2 Cr1 N6 90.44(14) . . y
N11 Cr1 N6 89.10(14) . . y
Cr2 Cr1 N9 92.83(10) . . y
N2 Cr1 N9 87.10(14) . . y
N11 Cr1 N9 91.55(14) . . y
N6 Cr1 N9 174.17(14) . . y
Cr2 Cr1 H3N 154.5(10) . . y
N2 Cr1 H3N 58.6(10) . . y
N11 Cr1 H3N 103.2(11) . . y
N6 Cr1 H3N 99.5(10) . . y
N9 Cr1 H3N 74.8(10) . . y
Cr2 Cr1 N3 148.00(10) . . y
N2 Cr1 N3 48.72(13) . . y
N11 Cr1 N3 112.68(13) . . y
N6 Cr1 N3 88.87(14) . . y
N9 Cr1 N3 85.54(13) . . y
H3N Cr1 N3 14.2(10) . . y
Cr2 Cr1 H4N 18.0(6) . . y
N2 Cr1 H4N 89.1(6) . . y
N11 Cr1 H4N 108.9(6) . . y
N6 Cr1 H4N 78.0(6) . . ?
N9 Cr1 H4N 107.2(6) . . ?
H3N Cr1 H4N 147.7(12) . . ?
N3 Cr1 H4N 136.0(6) . . ?
Cr2 Cr1 N4 21.16(6) . . ?
N2 Cr1 N4 96.17(12) . . ?
N11 Cr1 N4 101.33(12) . . ?
N6 Cr1 N4 71.82(12) . . ?
N9 Cr1 N4 113.69(12) . . ?
H3N Cr1 N4 153.8(11) . . ?
N3 Cr1 N4 140.57(11) . . ?
H4N Cr1 N4 9.4(6) . . ?
Cr1 Cr2 N5 98.67(11) . . ?
Cr1 Cr2 N8 98.54(11) . . ?
N5 Cr2 N8 162.78(15) . . ?
Cr1 Cr2 N10 92.15(11) . . ?
N5 Cr2 N10 89.20(14) . . ?
N8 Cr2 N10 89.77(14) . . ?
Cr1 Cr2 N1 92.03(11) . . ?
N5 Cr2 N1 89.09(14) . . ?
N8 Cr2 N1 90.70(14) . . ?
N10 Cr2 N1 175.68(14) . . ?
Cr1 Cr2 H7N 150.4(9) . . ?
N5 Cr2 H7N 106.3(10) . . ?
N8 Cr2 H7N 57.1(10) . . ?
N10 Cr2 H7N 72.8(10) . . ?
N1 Cr2 H7N 103.9(10) . . ?
Cr1 Cr2 N7 145.23(10) . . ?
N5 Cr2 N7 115.65(13) . . ?
N8 Cr2 N7 47.20(13) . . ?
N10 Cr2 N7 83.30(13) . . ?
N1 Cr2 N7 93.87(13) . . ?
H7N Cr2 N7 13.4(10) . . ?
Cr1 Cr2 H12N 15.6(6) . . ?
N5 Cr2 H12N 91.3(6) . . ?
N8 Cr2 H12N 105.3(6) . . ?
N10 Cr2 H12N 78.2(6) . . ?
N1 Cr2 H12N 105.8(6) . . ?
H7N Cr2 H12N 145.6(11) . . ?
N7 Cr2 H12N 147.1(7) . . ?
Cr1 Cr2 N12 20.92(5) . . ?
N5 Cr2 N12 99.51(12) . . ?
N8 Cr2 N12 96.42(12) . . ?
N10 Cr2 N12 71.29(12) . . ?
N1 Cr2 N12 112.92(12) . . ?
H7N Cr2 N12 135.0(9) . . ?
N7 Cr2 N12 136.14(10) . . ?
H12N Cr2 N12 11.0(6) . . ?
C7 N1 C1 116.2(4) . . ?
C7 N1 Cr2 119.0(3) . . ?
C1 N1 Cr2 124.1(3) . . ?
C11 N2 C7 120.6(4) . . ?
C11 N2 Cr1 124.0(3) . . ?
C7 N2 Cr1 115.3(3) . . ?
C12 N3 C11 124.2(4) . . ?
C12 N3 Cr1 157.7(3) . . ?
C11 N3 Cr1 73.8(2) . . ?
C24 N4 C18 124.7(4) . . ?
C24 N4 Cr1 61.4(2) . . ?
C18 N4 Cr1 168.6(3) . . ?
C24 N5 C28 120.4(4) . . ?
C24 N5 Cr2 124.9(3) . . ?
C28 N5 Cr2 114.5(3) . . ?
C28 N6 C29 116.5(4) . . ?
C28 N6 Cr1 118.8(3) . . ?
C29 N6 Cr1 124.7(3) . . ?
C41 N7 C35 125.6(4) . . ?
C41 N7 Cr2 72.9(3) . . ?
C35 N7 Cr2 154.5(3) . . ?
C41 N8 C45 119.6(4) . . ?
C41 N8 Cr2 125.9(3) . . ?
C45 N8 Cr2 114.5(3) . . ?
C45 N9 C46 116.0(4) . . ?
C45 N9 Cr1 118.9(3) . . ?
C46 N9 Cr1 123.8(3) . . ?
C58 N10 C52 114.9(4) . . ?
C58 N10 Cr2 119.0(3) . . ?
C52 N10 Cr2 126.2(3) . . ?
C62 N11 C58 120.7(4) . . ?
C62 N11 Cr1 125.4(3) . . ?
C58 N11 Cr1 113.9(3) . . ?
C62 N12 C63 122.5(4) . . ?
C62 N12 Cr2 60.5(2) . . ?
C63 N12 Cr2 172.1(3) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 N1 120.9(4) . . ?
C6 C1 N1 120.6(4) . . ?
C1 C2 C3 121.1(5) . . ?
C4 C3 C2 119.6(5) . . ?
C5 C4 C3 120.0(5) . . ?
C4 C5 C6 120.4(5) . . ?
C5 C6 C1 120.4(5) . . ?
N1 C7 N2 114.3(4) . . ?
N1 C7 C8 127.2(4) . . ?
N2 C7 C8 118.4(4) . . ?
C9 C8 C7 118.8(5) . . ?
C8 C9 C10 122.5(5) . . ?
C11 C10 C9 116.7(5) . . ?
N2 C11 C10 123.0(4) . . ?
N2 C11 N3 113.4(4) . . ?
C10 C11 N3 123.6(4) . . ?
C13 C12 C17 118.3(5) . . ?
C13 C12 N3 122.0(5) . . ?
C17 C12 N3 119.4(4) . . ?
C14 C13 C12 120.6(5) . . ?
C13 C14 C15 120.9(5) . . ?
C16 C15 C14 119.2(5) . . ?
C15 C16 C17 120.1(5) . . ?
C16 C17 C12 120.9(5) . . ?
C23 C18 C19 118.8(5) . . ?
C23 C18 N4 119.4(4) . . ?
C19 C18 N4 121.6(5) . . ?
C20 C19 C18 120.6(5) . . ?
C21 C20 C19 120.5(6) . . ?
C20 C21 C22 119.5(5) . . ?
C21 C22 C23 120.9(6) . . ?
C18 C23 C22 119.6(5) . . ?
N5 C24 C25 122.3(4) . . ?
N5 C24 N4 113.3(4) . . ?
C25 C24 N4 124.4(4) . . ?
C24 C25 C26 117.5(4) . . ?
C27 C26 C25 121.7(4) . . ?
C26 C27 C28 119.1(4) . . ?
N6 C28 N5 115.1(4) . . ?
N6 C28 C27 126.1(4) . . ?
N5 C28 C27 118.8(4) . . ?
C30 C29 C34 118.8(5) . . ?
C30 C29 N6 120.6(5) . . ?
C34 C29 N6 120.6(4) . . ?
C29 C30 C31 119.9(7) . . ?
C32 C31 C30 121.1(8) . . ?
C31 C32 C33 119.5(7) . . ?
C32 C33 C34 120.6(7) . . ?
C29 C34 C33 120.1(6) . . ?
C36 C35 C40 119.4(5) . . ?
C36 C35 N7 118.8(5) . . ?
C40 C35 N7 121.7(5) . . ?
C35 C36 C37 120.3(6) . . ?
C38 C37 C36 120.3(6) . . ?
C37 C38 C39 119.7(6) . . ?
C38 C39 C40 121.0(6) . . ?
C39 C40 C35 119.4(5) . . ?
N8 C41 C42 122.0(4) . . ?
N8 C41 N7 114.0(4) . . ?
C42 C41 N7 124.0(4) . . ?
C41 C42 C43 118.4(4) . . ?
C44 C43 C42 120.9(4) . . ?
C43 C44 C45 119.4(4) . . ?
N9 C45 N8 114.8(4) . . ?
N9 C45 C44 125.7(4) . . ?
N8 C45 C44 119.5(4) . . ?
C51 C46 C47 118.1(4) . . ?
C51 C46 N9 121.1(4) . . ?
C47 C46 N9 120.7(4) . . ?
C48 C47 C46 120.7(5) . . ?
C49 C48 C47 120.5(5) . . ?
C48 C49 C50 119.9(5) . . ?
C49 C50 C51 119.8(5) . . ?
C46 C51 C50 120.8(5) . . ?
C53 C52 C57 118.1(4) . . ?
C53 C52 N10 121.6(4) . . ?
C57 C52 N10 120.2(4) . . ?
C52 C53 C54 120.8(5) . . ?
C55 C54 C53 120.4(5) . . ?
C54 C55 C56 119.5(5) . . ?
C55 C56 C57 120.8(5) . . ?
C56 C57 C52 120.3(5) . . ?
N10 C58 N11 115.6(4) . . ?
N10 C58 C59 125.4(4) . . ?
N11 C58 C59 119.0(4) . . ?
C60 C59 C58 118.7(5) . . ?
C59 C60 C61 122.4(5) . . ?
C62 C61 C60 117.2(5) . . ?
N11 C62 C61 122.0(4) . . ?
N11 C62 N12 114.3(4) . . ?
C61 C62 N12 123.8(4) . . ?
C68 C63 C64 119.2(4) . . ?
C68 C63 N12 121.1(4) . . ?
C64 C63 N12 119.5(4) . . ?
C63 C64 C65 120.5(5) . . ?
C66 C65 C64 119.8(6) . . ?
C65 C66 C67 119.8(5) . . ?
C66 C67 C68 120.8(5) . . ?
C67 C68 C63 119.9(5) . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A C69A 121.9(11) . . ?
C75A C70A C69A 118.1(11) . . ?
C72A C71A C70A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C71B C70B C75B 120.0 . . ?
C71B C70B C69B 124.7(10) . . ?
C75B C70B C69B 114.8(10) . . ?
C72B C71B C70B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C72B C73B C74B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C74B C75B C70B 120.0 . . ?
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 1.873(2) . y
Cr1 N2 2.027(4) . y
Cr1 N11 2.043(4) . y
Cr1 N6 2.063(3) . y
Cr1 N9 2.065(4) . y
Cr1 H3N 2.83(5) . ?
Cr1 N3 3.066(5) . y
Cr1 H12N 2.86(5) . ?
Cr1 N12 3.136(4) . y
Cr2 N5 2.039(3) . y
Cr2 N8 2.045(4) . y
Cr2 N10 2.071(4) . y
Cr2 N1 2.088(4) . y
Cr2 H4N 2.87(5) . ?
Cr2 N4 3.110(4) . y
Cr2 H7N 2.85(5) . ?
Cr2 N7 3.148(5) . y
N1 C7 1.340(6) . ?
N1 C1 1.426(6) . ?
N2 C11 1.346(6) . ?
N2 C7 1.370(6) . ?
N3 C12 1.407(6) . ?
N3 C11 1.410(6) . ?
N4 C24 1.398(6) . ?
N4 C18 1.416(6) . ?
N5 C24 1.360(6) . ?
N5 C28 1.363(6) . ?
N6 C28 1.342(6) . ?
N6 C29 1.424(6) . ?
N7 C41 1.400(6) . ?
N7 C35 1.414(6) . ?
N8 C41 1.356(6) . ?
N8 C45 1.367(6) . ?
N9 C45 1.346(6) . ?
N9 C46 1.421(6) . ?
N10 C58 1.338(6) . ?
N10 C52 1.426(6) . ?
N11 C62 1.351(6) . ?
N11 C58 1.361(6) . ?
N12 C62 1.402(6) . ?
N12 C63 1.430(6) . ?
C1 C2 1.377(7) . ?
C1 C6 1.396(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.380(8) . ?
C4 C5 1.370(8) . ?
C5 C6 1.385(7) . ?
C7 C8 1.416(6) . ?
C8 C9 1.363(7) . ?
C9 C10 1.382(7) . ?
C10 C11 1.367(6) . ?
C12 C13 1.378(7) . ?
C12 C17 1.384(7) . ?
C13 C14 1.372(7) . ?
C14 C15 1.377(8) . ?
C15 C16 1.368(8) . ?
C16 C17 1.384(7) . ?
C18 C23 1.380(7) . ?
C18 C19 1.381(7) . ?
C19 C20 1.376(7) . ?
C20 C21 1.361(9) . ?
C21 C22 1.364(9) . ?
C22 C23 1.385(8) . ?
C24 C25 1.365(6) . ?
C25 C26 1.393(7) . ?
C26 C27 1.355(7) . ?
C27 C28 1.423(6) . ?
C29 C30 1.379(7) . ?
C29 C34 1.384(7) . ?
C30 C31 1.392(10) . ?
C31 C32 1.352(12) . ?
C32 C33 1.367(11) . ?
C33 C34 1.388(9) . ?
C35 C36 1.375(7) . ?
C35 C40 1.388(7) . ?
C36 C37 1.389(8) . ?
C37 C38 1.366(9) . ?
C38 C39 1.367(9) . ?
C39 C40 1.386(8) . ?
C41 C42 1.377(6) . ?
C42 C43 1.382(7) . ?
C43 C44 1.357(7) . ?
C44 C45 1.413(6) . ?
C46 C51 1.385(6) . ?
C46 C47 1.394(6) . ?
C47 C48 1.383(7) . ?
C48 C49 1.366(7) . ?
C49 C50 1.379(8) . ?
C50 C51 1.392(7) . ?
C52 C53 1.381(7) . ?
C52 C57 1.393(7) . ?
C53 C54 1.385(7) . ?
C54 C55 1.365(8) . ?
C55 C56 1.368(8) . ?
C56 C57 1.381(7) . ?
C58 C59 1.422(6) . ?
C59 C60 1.353(7) . ?
C60 C61 1.383(7) . ?
C61 C62 1.382(7) . ?
C63 C68 1.377(7) . ?
C63 C64 1.378(7) . ?
C64 C65 1.391(7) . ?
C65 C66 1.361(8) . ?
C66 C67 1.374(8) . ?
C67 C68 1.375(7) . ?
C69A C70A 1.46(2) . ?
C70A C71A 1.39 . ?
C70A C75A 1.39 . ?
C71A C72A 1.39 . ?
C72A C73A 1.39 . ?
C73A C74A 1.39 . ?
C74A C75A 1.39 . ?
C69B C70B 1.45(2) . ?
C70B C71B 1.39 . ?
C70B C75B 1.39 . ?
C71B C72B 1.39 . ?
C72B C73B 1.39 . ?
C73B C74B 1.39 . ?
C74B C75B 1.39 . ?
