#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300093.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_4300093
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Lee M. Daniels'
'Kim R. Dunbar'
'Carlos A. Murillo'
'Isabel Pascual'
_publ_section_title
;
Linear Trichromium Complexes with Direct Cr to Cr Contacts. 1. Compounds
with Cr3(dipyridylamide)42+ Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              748
_journal_page_last               751
_journal_paper_doi               10.1021/ic990793u
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_sum            'C56 H42 Cr3 N12'
_chemical_formula_weight         1039.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.849(5)
_cell_length_b                   15.460(7)
_cell_length_c                   20.479(3)
_cell_measurement_reflns_used    240
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      9.05
_cell_volume                     4982(3)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_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'
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21874
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         'None (area detector)'
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_obs          0.0701
_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)+(0.0700P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1967
_refine_ls_wR_factor_obs         0.1644
_reflns_number_observed          4701
_reflns_number_total             6451
_reflns_observed_criterion       >2sigma(I)
_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^)+(0.0700P)^2^+20.0000P] 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^)+(0.0700P)^2^+20.0000P] 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        4981.5(28)
_cod_original_formula_sum        'C56 H37 H5 Cr3 N12'
_cod_database_code               4300093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr1 Cr 0.09282(6) 0.63105(6) 0.20143(5) 0.0304(3) Uani 1 d . .
Cr2 Cr 0.24631(5) 0.63118(6) 0.24761(4) 0.0279(3) Uani 1 d . .
Cr3 Cr 0.40021(6) 0.63253(6) 0.29426(5) 0.0321(3) Uani 1 d . .
N1 N 0.1056(3) 0.6216(3) 0.3090(2) 0.0325(12) Uani 1 d . .
N2 N 0.2454(3) 0.5769(3) 0.3382(2) 0.0338(12) Uani 1 d . .
N3 N 0.3854(3) 0.5372(3) 0.3650(2) 0.0361(12) Uani 1 d . .
N4 N 0.1072(3) 0.7685(3) 0.2089(2) 0.0342(12) Uani 1 d . .
N5 N 0.2449(3) 0.7522(3) 0.2878(2) 0.0356(12) Uani 1 d . .
N6 N 0.3834(3) 0.7304(3) 0.3619(2) 0.0371(12) Uani 1 d . .
N7 N 0.1077(3) 0.6385(3) 0.1025(2) 0.0346(12) Uani 1 d . .
N8 N 0.2465(3) 0.6849(3) 0.1563(2) 0.0369(12) Uani 1 d . .
N9 N 0.3855(3) 0.7287(3) 0.2163(3) 0.0389(13) Uani 1 d . .
N10 N 0.1094(3) 0.4945(3) 0.2014(2) 0.0332(12) Uani 1 d . .
N11 N 0.2485(3) 0.5116(3) 0.2066(3) 0.0385(12) Uani 1 d . .
N12 N 0.3870(3) 0.5361(3) 0.2165(3) 0.0422(13) Uani 1 d . .
C1 C 0.0385(4) 0.6443(4) 0.3271(4) 0.040(2) Uani 1 d . .
H1 H -0.0062(36) 0.6632(36) 0.2930(29) 0.028(16) Uiso 1 d . .
C2 C 0.0393(5) 0.6429(5) 0.3940(4) 0.047(2) Uani 1 d . .
H2 H -0.0071(35) 0.6610(34) 0.4046(27) 0.027(14) Uiso 1 d . .
C3 C 0.1125(5) 0.6164(5) 0.4466(4) 0.052(2) Uani 1 d . .
H3 H 0.1105(44) 0.6184(44) 0.4877(38) 0.059(22) Uiso 1 d . .
C4 C 0.1816(5) 0.5922(5) 0.4312(3) 0.047(2) Uani 1 d . .
H4 H 0.2311(44) 0.5772(45) 0.4648(36) 0.061(22) Uiso 1 d . .
C5 C 0.1784(4) 0.5948(4) 0.3594(3) 0.0378(15) Uani 1 d . .
C6 C 0.3099(4) 0.5232(4) 0.3741(3) 0.0362(15) Uani 1 d . .
C7 C 0.3037(4) 0.4523(5) 0.4162(4) 0.053(2) Uani 1 d . .
H7 H 0.2528(42) 0.4403(41) 0.4199(32) 0.051(20) Uiso 1 d . .
C8 C 0.3721(5) 0.4008(5) 0.4486(4) 0.066(2) Uani 1 d . .
H8 H 0.3690(48) 0.3525(52) 0.4728(40) 0.077(25) Uiso 1 d . .
C9 C 0.4482(5) 0.4174(5) 0.4400(4) 0.061(2) Uani 1 d . .
H9 H 0.5059(43) 0.3897(43) 0.4594(34) 0.057(20) Uiso 1 d . .
C10 C 0.4522(4) 0.4855(5) 0.3985(3) 0.048(2) Uani 1 d . .
H10 H 0.5026(34) 0.4976(32) 0.3927(25) 0.020(14) Uiso 1 d . .
C11 C 0.0438(4) 0.8189(5) 0.1675(4) 0.043(2) Uani 1 d . .
H11 H -0.0001(37) 0.7856(38) 0.1431(29) 0.033(17) Uiso 1 d . .
C12 C 0.0470(5) 0.9078(5) 0.1653(4) 0.052(2) Uani 1 d . .
H12 H -0.0079(37) 0.9409(38) 0.1338(30) 0.041(16) Uiso 1 d . .
C13 C 0.1203(5) 0.9475(5) 0.2083(4) 0.057(2) Uani 1 d . .
H13 H 0.1320(51) 0.9990(56) 0.2119(41) 0.078(29) Uiso 1 d . .
C14 C 0.1872(5) 0.8990(4) 0.2508(4) 0.049(2) Uani 1 d . .
H14 H 0.2397(35) 0.9225(35) 0.2792(28) 0.028(15) Uiso 1 d . .
C15 C 0.1804(4) 0.8072(4) 0.2513(3) 0.0368(15) Uani 1 d . .
C16 C 0.3095(4) 0.7753(4) 0.3483(3) 0.0386(15) Uani 1 d . .
C17 C 0.3030(5) 0.8362(5) 0.3977(4) 0.050(2) Uani 1 d . .
H17 H 0.2529(42) 0.8651(41) 0.3831(33) 0.048(20) Uiso 1 d . .
C18 C 0.3691(5) 0.8498(6) 0.4587(4) 0.066(2) Uani 1 d . .
H18 H 0.3676(57) 0.8836(60) 0.4928(48) 0.102(34) Uiso 1 d . .
C19 C 0.4437(5) 0.8043(6) 0.4720(4) 0.065(2) Uani 1 d . .
H19 H 0.4958(50) 0.8111(49) 0.5063(40) 0.073(24) Uiso 1 d . .
C20 C 0.4487(5) 0.7456(5) 0.4232(4) 0.049(2) Uani 1 d . .
H20 H 0.5050(42) 0.7152(42) 0.4316(32) 0.052(19) Uiso 1 d . .
C21 C 0.0416(4) 0.6133(5) 0.0457(3) 0.051(2) Uani 1 d . .
H21 H -0.0105(41) 0.5943(42) 0.0539(32) 0.054(19) Uiso 1 d . .
C22 C 0.0443(5) 0.6144(6) -0.0209(4) 0.071(3) Uani 1 d . .
H22 H -0.0070(39) 0.6020(38) -0.0551(32) 0.041(17) Uiso 1 d . .
C23 C 0.1184(5) 0.6404(6) -0.0297(4) 0.072(3) Uani 1 d . .
H23 H 0.1158(59) 0.6506(60) -0.0744(51) 0.110(34) Uiso 1 d . .
C24 C 0.1861(5) 0.6660(6) 0.0274(4) 0.062(2) Uani 1 d . .
H24 H 0.2383(40) 0.6836(40) 0.0234(31) 0.048(18) Uiso 1 d . .
C25 C 0.1805(4) 0.6658(4) 0.0952(3) 0.042(2) Uani 1 d . .
C26 C 0.3120(3) 0.7409(4) 0.1601(3) 0.039(2) Uani 1 d . .
C27 C 0.3059(5) 0.8105(5) 0.1138(4) 0.063(2) Uani 1 d . .
H27 H 0.2595(51) 0.8110(52) 0.0787(42) 0.080(27) Uiso 1 d . .
C28 C 0.3726(5) 0.8662(6) 0.1260(5) 0.078(3) Uani 1 d . .
H28 H 0.3678(57) 0.9072(63) 0.0876(49) 0.116(34) Uiso 1 d . .
C29 C 0.4465(6) 0.8511(6) 0.1820(5) 0.087(4) Uani 1 d . .
H29 H 0.4830(39) 0.8839(40) 0.1925(30) 0.033(18) Uiso 1 d . .
C30 C 0.4497(5) 0.7844(5) 0.2254(4) 0.058(2) Uani 1 d . .
H30 H 0.4949(29) 0.7754(28) 0.2637(24) 0.004(11) Uiso 1 d . .
C31 C 0.0455(4) 0.4444(4) 0.2040(3) 0.041(2) Uani 1 d . .
H31 H -0.0003(32) 0.4709(32) 0.2033(24) 0.014(14) Uiso 1 d . .
C32 C 0.0477(4) 0.3561(5) 0.2062(4) 0.051(2) Uani 1 d . .
H32 H -0.0022(38) 0.3248(38) 0.2061(28) 0.039(16) Uiso 1 d . .
C33 C 0.1215(5) 0.3160(5) 0.2065(5) 0.074(3) Uani 1 d . .
H33 H 0.1315(42) 0.2598(50) 0.2067(34) 0.058(21) Uiso 1 d . .
C34 C 0.1891(5) 0.3648(5) 0.2035(5) 0.069(2) Uani 1 d . .
H34 H 0.2476(49) 0.3386(51) 0.1993(39) 0.087(26) Uiso 1 d . .
C35 C 0.1828(4) 0.4560(4) 0.2019(3) 0.0387(15) Uani 1 d . .
C36 C 0.3147(4) 0.4905(4) 0.1853(4) 0.046(2) Uani 1 d . .
C37 C 0.3101(6) 0.4309(6) 0.1322(5) 0.081(3) Uani 1 d . .
H37 H 0.2548(47) 0.4089(48) 0.1046(37) 0.069(23) Uiso 1 d . .
C38 C 0.3788(7) 0.4171(8) 0.1118(7) 0.116(5) Uani 1 d . .
H38 H 0.3824(74) 0.3772(76) 0.0736(63) 0.163(47) Uiso 1 d . .
C39 C 0.4515(7) 0.4629(7) 0.1443(6) 0.096(4) Uani 1 d . .
H39 H 0.4978(48) 0.4562(48) 0.1352(38) 0.068(24) Uiso 1 d . .
C40 C 0.4543(5) 0.5211(6) 0.1951(5) 0.064(2) Uani 1 d . .
H40 H 0.5013(41) 0.5563(41) 0.2211(32) 0.047(19) Uiso 1 d . .
C41 C -0.0550(3) 0.6310(3) 0.1590(3) 0.0174(11) Uiso 1 d . .
C42 C -0.1193(6) 0.6292(5) 0.1490(4) 0.071(2) Uani 1 d . .
C43 C -0.2175(7) 0.6413(10) 0.1342(7) 0.056(6) Uiso 0.400(9) d PG 1
C44 C -0.2673(9) 0.5672(8) 0.1162(8) 0.082(7) Uiso 0.400(9) d PG 1
H44 H -0.2453(12) 0.5166(10) 0.1037(12) 0.098 Uiso 0.400(9) calc PR 1
C45 C -0.3496(9) 0.5680(8) 0.1167(8) 0.092(8) Uiso 0.400(9) d PG 1
H45 H -0.3833(12) 0.5179(10) 0.1045(12) 0.110 Uiso 0.400(9) calc PR 1
C46 C -0.3821(7) 0.6430(10) 0.1352(8) 0.076(7) Uiso 0.400(9) d PG 1
H46 H -0.4377(8) 0.6435(14) 0.1355(12) 0.092 Uiso 0.400(9) calc PR 1
C47 C -0.3322(9) 0.7171(8) 0.1532(8) 0.095(8) Uiso 0.400(9) d PG 1
H47 H -0.3542(12) 0.7677(10) 0.1657(11) 0.114 Uiso 0.400(9) calc PR 1
C48 C -0.2499(8) 0.7163(8) 0.1527(7) 0.061(5) Uiso 0.400(9) d PG 1
H48 H -0.2162(11) 0.7664(9) 0.1649(11) 0.074 Uiso 0.400(9) calc PR 1
C43A C -0.2147(5) 0.6143(8) 0.1431(5) 0.066(5) Uiso 0.600(9) d PG 2
C44A C -0.2738(6) 0.5889(7) 0.0791(5) 0.085(5) Uiso 0.600(9) d PG 2
H44A H -0.2558(9) 0.5754(11) 0.0418(6) 0.103 Uiso 0.600(9) calc PR 2
C45A C -0.3594(6) 0.5836(7) 0.0701(5) 0.079(4) Uiso 0.600(9) d PG 2
H45A H -0.3993(7) 0.5664(11) 0.0268(6) 0.095 Uiso 0.600(9) calc PR 2
C46A C -0.3859(5) 0.6036(8) 0.1253(6) 0.120(7) Uiso 0.600(9) d PG 2
H46A H -0.4438(5) 0.6000(12) 0.1193(9) 0.144 Uiso 0.600(9) calc PR 2
C47A C -0.3268(7) 0.6290(8) 0.1894(5) 0.098(6) Uiso 0.600(9) d PG 2
H47A H -0.3447(10) 0.6426(12) 0.2266(6) 0.117 Uiso 0.600(9) calc PR 2
C48A C -0.2412(6) 0.6344(8) 0.1983(4) 0.103(6) Uiso 0.600(9) d PG 2
H48A H -0.2012(8) 0.6515(11) 0.2416(5) 0.123 Uiso 0.600(9) calc PR 2
C51 C 0.5470(4) 0.6339(4) 0.3385(3) 0.0278(13) Uani 1 d . .
C52 C 0.6162(5) 0.6365(5) 0.3670(4) 0.054(2) Uani 1 d . .
C53 C 0.7106(4) 0.6401(5) 0.4062(4) 0.049(2) Uani 1 d . .
C54 C 0.7653(5) 0.5774(6) 0.3981(4) 0.063(2) Uani 1 d . .
H54 H 0.7422(44) 0.5353(47) 0.3663(37) 0.060(23) Uiso 1 d . .
C55 C 0.8476(5) 0.5789(7) 0.4361(5) 0.066(2) Uani 1 d . .
H55 H 0.8816(48) 0.5419(50) 0.4347(39) 0.065(26) Uiso 1 d . .
C56 C 0.8841(5) 0.6452(7) 0.4839(5) 0.079(3) Uani 1 d . .
H56 H 0.9411(59) 0.6447(56) 0.5127(47) 0.099(31) Uiso 1 d . .
C57 C 0.8303(5) 0.7113(7) 0.4936(5) 0.071(3) Uani 1 d . .
H57 H 0.8452(47) 0.7529(47) 0.5172(38) 0.056(25) Uiso 1 d . .
C58 C 0.7465(5) 0.7068(6) 0.4548(4) 0.062(2) Uani 1 d . .
H58 H 0.7083(44) 0.7466(45) 0.4609(34) 0.057(21) Uiso 1 d . .
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'
H H 0.0000 0.0000 '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
N10 Cr1 N7 89.6(2) . . ?
N10 Cr1 N4 166.9(2) . . ?
N7 Cr1 N4 88.0(2) . . ?
N10 Cr1 N1 88.1(2) . . ?
N7 Cr1 N1 168.3(2) . . ?
N4 Cr1 N1 91.6(2) . . ?
N10 Cr1 C41 97.0(2) . . ?
N7 Cr1 C41 96.9(2) . . ?
N4 Cr1 C41 96.1(2) . . ?
N1 Cr1 C41 94.8(2) . . ?
N10 Cr1 Cr2 83.05(13) . . ?
N7 Cr1 Cr2 84.18(13) . . ?
N4 Cr1 Cr2 83.88(13) . . ?
N1 Cr1 Cr2 84.14(13) . . ?
C41 Cr1 Cr2 178.95(13) . . ?
N10 Cr1 Cr3 83.28(12) . . ?
N7 Cr1 Cr3 84.25(12) . . ?
N4 Cr1 Cr3 83.65(12) . . ?
N1 Cr1 Cr3 84.07(12) . . ?
C41 Cr1 Cr3 178.84(12) . . ?
Cr2 Cr1 Cr3 0.24(2) . . ?
N11 Cr2 N2 90.5(2) . . ?
N11 Cr2 N8 89.1(2) . . ?
N2 Cr2 N8 179.5(2) . . ?
N11 Cr2 N5 179.1(2) . . ?
N2 Cr2 N5 90.3(2) . . ?
N8 Cr2 N5 90.1(2) . . ?
N11 Cr2 Cr1 90.73(14) . . ?
N2 Cr2 Cr1 90.02(13) . . ?
N8 Cr2 Cr1 89.64(14) . . ?
N5 Cr2 Cr1 89.61(13) . . ?
N11 Cr2 Cr3 89.75(14) . . ?
N2 Cr2 Cr3 90.00(13) . . ?
N8 Cr2 Cr3 90.34(14) . . ?
N5 Cr2 Cr3 89.91(13) . . ?
Cr1 Cr2 Cr3 179.52(5) . . ?
N9 Cr3 N12 88.6(2) . . ?
N9 Cr3 N6 89.1(2) . . ?
N12 Cr3 N6 167.3(2) . . ?
N9 Cr3 N3 167.5(2) . . ?
N12 Cr3 N3 91.0(2) . . ?
N6 Cr3 N3 88.6(2) . . ?
N9 Cr3 C51 96.3(2) . . ?
N12 Cr3 C51 96.3(2) . . ?
N6 Cr3 C51 96.3(2) . . ?
N3 Cr3 C51 96.2(2) . . ?
N9 Cr3 Cr2 83.65(13) . . ?
N12 Cr3 Cr2 83.61(14) . . ?
N6 Cr3 Cr2 83.73(13) . . ?
N3 Cr3 Cr2 83.91(13) . . ?
C51 Cr3 Cr2 179.87(13) . . ?
N9 Cr3 Cr1 83.55(13) . . ?
N12 Cr3 Cr1 83.83(14) . . ?
N6 Cr3 Cr1 83.51(13) . . ?
N3 Cr3 Cr1 84.00(13) . . ?
C51 Cr3 Cr1 179.75(14) . . ?
Cr2 Cr3 Cr1 0.24(2) . . ?
C5 N1 C1 119.3(5) . . ?
C5 N1 Cr1 122.3(4) . . ?
C1 N1 Cr1 118.5(4) . . ?
C6 N2 C5 122.8(5) . . ?
C6 N2 Cr2 118.6(4) . . ?
C5 N2 Cr2 118.5(4) . . ?
C10 N3 C6 119.0(5) . . ?
C10 N3 Cr3 118.2(4) . . ?
C6 N3 Cr3 122.7(4) . . ?
C11 N4 C15 118.6(6) . . ?
C11 N4 Cr1 119.1(4) . . ?
C15 N4 Cr1 122.3(4) . . ?
C15 N5 C16 123.3(5) . . ?
C15 N5 Cr2 117.9(4) . . ?
C16 N5 Cr2 118.8(4) . . ?
C20 N6 C16 118.6(6) . . ?
C20 N6 Cr3 118.0(4) . . ?
C16 N6 Cr3 123.4(4) . . ?
C21 N7 C25 119.7(5) . . ?
C21 N7 Cr1 117.5(4) . . ?
C25 N7 Cr1 122.8(4) . . ?
C25 N8 C26 123.7(5) . . ?
C25 N8 Cr2 118.6(4) . . ?
C26 N8 Cr2 117.7(4) . . ?
C30 N9 C26 118.0(5) . . ?
C30 N9 Cr3 118.2(4) . . ?
C26 N9 Cr3 123.7(4) . . ?
C31 N10 C35 118.9(5) . . ?
C31 N10 Cr1 117.7(4) . . ?
C35 N10 Cr1 123.3(4) . . ?
C36 N11 C35 123.6(5) . . ?
C36 N11 Cr2 118.9(4) . . ?
C35 N11 Cr2 117.5(4) . . ?
C36 N12 C40 117.9(6) . . ?
C36 N12 Cr3 123.5(4) . . ?
C40 N12 Cr3 118.6(5) . . ?
H1 C1 N1 115.7(37) . . ?
H1 C1 C2 120.2(37) . . ?
N1 C1 C2 124.0(6) . . ?
H2 C2 C1 121.6(33) . . ?
H2 C2 C3 120.1(32) . . ?
C1 C2 C3 118.3(6) . . ?
H3 C3 C4 125.1(49) . . ?
H3 C3 C2 114.8(48) . . ?
C4 C3 C2 120.1(7) . . ?
H4 C4 C3 122.0(44) . . ?
H4 C4 C5 117.9(44) . . ?
C3 C4 C5 120.0(7) . . ?
N1 C5 N2 116.4(5) . . ?
N1 C5 C4 118.3(6) . . ?
N2 C5 C4 125.2(5) . . ?
N2 C6 N3 115.6(5) . . ?
N2 C6 C7 125.6(5) . . ?
N3 C6 C7 118.6(5) . . ?
H7 C7 C8 120.1(41) . . ?
H7 C7 C6 119.0(41) . . ?
C8 C7 C6 120.9(7) . . ?
H8 C8 C7 122.9(50) . . ?
H8 C8 C9 117.4(49) . . ?
C7 C8 C9 119.5(7) . . ?
H9 C9 C10 108.5(38) . . ?
H9 C9 C8 133.0(39) . . ?
C10 C9 C8 118.5(7) . . ?
H10 C10 N3 117.1(32) . . ?
H10 C10 C9 119.4(32) . . ?
N3 C10 C9 123.5(7) . . ?
H11 C11 N4 109.3(38) . . ?
H11 C11 C12 126.2(38) . . ?
N4 C11 C12 124.5(7) . . ?
H12 C12 C11 118.0(32) . . ?
H12 C12 C13 124.5(32) . . ?
C11 C12 C13 117.4(7) . . ?
H13 C13 C14 111.0(60) . . ?
H13 C13 C12 128.5(59) . . ?
C14 C13 C12 120.4(8) . . ?
H14 C14 C13 123.9(34) . . ?
H14 C14 C15 116.1(34) . . ?
C13 C14 C15 119.9(7) . . ?
N4 C15 N5 115.7(5) . . ?
N4 C15 C14 119.2(6) . . ?
N5 C15 C14 124.9(6) . . ?
N6 C16 N5 115.1(5) . . ?
N6 C16 C17 119.4(6) . . ?
N5 C16 C17 125.4(6) . . ?
H17 C17 C18 126.0(42) . . ?
H17 C17 C16 113.1(42) . . ?
C18 C17 C16 120.8(7) . . ?
H18 C18 C17 125.1(62) . . ?
H18 C18 C19 115.5(61) . . ?
C17 C18 C19 119.4(8) . . ?
H19 C19 C20 110.2(49) . . ?
H19 C19 C18 130.4(50) . . ?
C20 C19 C18 118.8(7) . . ?
H20 C20 N6 118.3(36) . . ?
H20 C20 C19 118.5(36) . . ?
N6 C20 C19 123.0(7) . . ?
H21 C21 N7 116.5(37) . . ?
H21 C21 C22 120.9(37) . . ?
N7 C21 C22 122.6(6) . . ?
H22 C22 C21 113.4(38) . . ?
H22 C22 C23 127.5(38) . . ?
C21 C22 C23 118.8(7) . . ?
H23 C23 C24 122.1(60) . . ?
H23 C23 C22 117.3(60) . . ?
C24 C23 C22 119.3(7) . . ?
H24 C24 C23 121.6(37) . . ?
H24 C24 C25 118.0(37) . . ?
C23 C24 C25 120.3(7) . . ?
N7 C25 N8 115.8(5) . . ?
N7 C25 C24 119.2(6) . . ?
N8 C25 C24 124.8(6) . . ?
N9 C26 N8 115.1(5) . . ?
N9 C26 C27 119.8(6) . . ?
N8 C26 C27 125.0(5) . . ?
H27 C27 C28 126.6(56) . . ?
H27 C27 C26 113.4(56) . . ?
C28 C27 C26 119.9(7) . . ?
H28 C28 C27 115.5(55) . . ?
H28 C28 C29 124.2(54) . . ?
C27 C28 C29 119.0(8) . . ?
H29 C29 C30 118.9(47) . . ?
H29 C29 C28 121.1(48) . . ?
C30 C29 C28 119.2(7) . . ?
H30 C30 N9 114.6(29) . . ?
H30 C30 C29 121.4(29) . . ?
N9 C30 C29 124.0(7) . . ?
H31 C31 N10 116.5(34) . . ?
H31 C31 C32 119.1(34) . . ?
N10 C31 C32 124.4(7) . . ?
H32 C32 C31 119.1(35) . . ?
H32 C32 C33 123.4(36) . . ?
C31 C32 C33 117.4(7) . . ?
H33 C33 C34 112.2(46) . . ?
H33 C33 C32 127.4(45) . . ?
C34 C33 C32 120.3(7) . . ?
H34 C34 C33 125.2(42) . . ?
H34 C34 C35 115.5(42) . . ?
C33 C34 C35 119.2(7) . . ?
N10 C35 N11 115.5(5) . . ?
N10 C35 C34 119.7(6) . . ?
N11 C35 C34 124.6(6) . . ?
N12 C36 N11 115.0(6) . . ?
N12 C36 C37 119.8(6) . . ?
N11 C36 C37 125.1(6) . . ?
H37 C37 C38 120.7(44) . . ?
H37 C37 C36 117.2(44) . . ?
C38 C37 C36 121.0(8) . . ?
H38 C38 C39 113.7(68) . . ?
H38 C38 C37 127.9(68) . . ?
C39 C38 C37 118.5(9) . . ?
H39 C39 C38 123.4(51) . . ?
H39 C39 C40 116.9(51) . . ?
C38 C39 C40 119.7(8) . . ?
H40 C40 C39 126.8(39) . . ?
H40 C40 N12 110.1(39) . . ?
C39 C40 N12 123.2(8) . . ?
C42 C41 Cr1 170.2(6) . . ?
C41 C42 C43 171.6(10) . . ?
C41 C42 C43A 170.6(9) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 116.3(9) . . ?
C48 C43 C42 122.2(9) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A C42 118.5(7) . . ?
C48A C43A C42 121.2(7) . . ?
C45A C44A C43A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C52 C51 Cr3 171.7(6) . . ?
C51 C52 C53 179.8(6) . . ?
C54 C53 C58 117.3(7) . . ?
C54 C53 C52 122.0(7) . . ?
C58 C53 C52 120.6(7) . . ?
H54 C54 C55 121.8(47) . . ?
H54 C54 C53 117.1(46) . . ?
C55 C54 C53 121.1(9) . . ?
H55 C55 C54 124.5(57) . . ?
H55 C55 C56 113.4(56) . . ?
C54 C55 C56 122.0(9) . . ?
H56 C56 C55 122.3(56) . . ?
H56 C56 C57 118.7(56) . . ?
C55 C56 C57 118.7(8) . . ?
H57 C57 C58 115.9(58) . . ?
H57 C57 C56 126.2(57) . . ?
C58 C57 C56 117.6(9) . . ?
H58 C58 C57 121.0(44) . . ?
H58 C58 C53 115.7(43) . . ?
C57 C58 C53 123.1(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 N10 2.130(5) . ?
Cr1 N7 2.131(5) . ?
Cr1 N4 2.137(5) . ?
Cr1 N1 2.141(5) . ?
Cr1 C41 2.326(6) . ?
Cr1 Cr2 2.4152(15) . ?
Cr1 Cr3 4.837(2) . ?
Cr2 N11 2.037(5) . ?
Cr2 N2 2.042(5) . ?
Cr2 N8 2.047(5) . ?
Cr2 N5 2.048(5) . ?
Cr2 Cr3 2.422(2) . ?
Cr3 N9 2.130(5) . ?
Cr3 N12 2.135(5) . ?
Cr3 N6 2.138(5) . ?
Cr3 N3 2.143(5) . ?
Cr3 C51 2.309(6) . ?
N1 C5 1.355(7) . ?
N1 C1 1.355(8) . ?
N2 C6 1.356(7) . ?
N2 C5 1.374(7) . ?
N3 C10 1.350(8) . ?
N3 C6 1.369(7) . ?
N4 C11 1.348(8) . ?
N4 C15 1.367(7) . ?
N5 C15 1.371(7) . ?
N5 C16 1.372(7) . ?
N6 C20 1.361(8) . ?
N6 C16 1.365(8) . ?
N7 C21 1.350(8) . ?
N7 C25 1.355(7) . ?
N8 C25 1.377(8) . ?
N8 C26 1.383(7) . ?
N9 C30 1.341(8) . ?
N9 C26 1.370(7) . ?
N10 C31 1.343(8) . ?
N10 C35 1.369(7) . ?
N11 C36 1.373(8) . ?
N11 C35 1.378(7) . ?
N12 C36 1.354(8) . ?
N12 C40 1.372(9) . ?
C1 H1 0.87(5) . ?
C1 C2 1.365(9) . ?
C2 H2 0.93(6) . ?
C2 C3 1.377(10) . ?
C3 H3 0.85(7) . ?
C3 C4 1.362(10) . ?
C4 H4 0.90(7) . ?
C4 C5 1.454(9) . ?
C6 C7 1.420(9) . ?
C7 H7 0.91(7) . ?
C7 C8 1.361(10) . ?
C8 H8 0.91(8) . ?
C8 C9 1.379(10) . ?
C9 H9 1.01(7) . ?
C9 C10 1.371(10) . ?
C10 H10 0.92(5) . ?
C11 H11 0.89(6) . ?
C11 C12 1.378(10) . ?
C12 H12 1.05(6) . ?
C12 C13 1.378(11) . ?
C13 H13 0.82(8) . ?
C13 C14 1.374(10) . ?
C14 H14 0.94(5) . ?
C14 C15 1.424(9) . ?
C16 C17 1.416(9) . ?
C17 H17 0.91(6) . ?
C17 C18 1.360(10) . ?
C18 H18 0.88(9) . ?
C18 C19 1.380(12) . ?
C19 H19 0.91(8) . ?
C19 C20 1.374(10) . ?
C20 H20 1.02(6) . ?
C21 H21 0.99(7) . ?
C21 C22 1.381(10) . ?
C22 H22 0.92(6) . ?
C22 C23 1.383(11) . ?
C23 H23 0.92(10) . ?
C23 C24 1.367(10) . ?
C24 H24 0.95(6) . ?
C24 C25 1.426(9) . ?
C26 C27 1.413(9) . ?
C27 H27 0.85(8) . ?
C27 C28 1.366(10) . ?
C28 H28 0.99(10) . ?
C28 C29 1.379(11) . ?
C29 H29 0.77(6) . ?
C29 C30 1.350(10) . ?
C30 H30 0.89(5) . ?
C31 H31 0.87(5) . ?
C31 C32 1.365(9) . ?
C32 H32 0.97(6) . ?
C32 C33 1.389(11) . ?
C33 H33 0.88(7) . ?
C33 C34 1.386(11) . ?
C34 H34 1.10(8) . ?
C34 C35 1.413(9) . ?
C36 C37 1.407(10) . ?
C37 H37 0.96(7) . ?
C37 C38 1.379(12) . ?
C38 H38 1.02(12) . ?
C38 C39 1.363(13) . ?
C39 H39 0.87(7) . ?
C39 C40 1.364(12) . ?
C40 H40 0.95(6) . ?
C41 C42 1.028(9) . ?
C42 C43 1.582(13) . ?
C42 C43A 1.584(12) . ?
C43 C44 1.39 . ?
C43 C48 1.39 . ?
C44 C45 1.39 . ?
C45 C46 1.39 . ?
C46 C47 1.39 . ?
C47 C48 1.39 . ?
C43A C44A 1.39 . ?
C43A C48A 1.39 . ?
C44A C45A 1.39 . ?
C45A C46A 1.39 . ?
C46A C47A 1.39 . ?
C47A C48A 1.39 . ?
C51 C52 1.102(8) . ?
C52 C53 1.505(10) . ?
C53 C54 1.389(10) . ?
C53 C58 1.411(10) . ?
C54 H54 0.90(7) . ?
C54 C55 1.325(11) . ?
C55 H55 0.82(7) . ?
C55 C56 1.399(13) . ?
C56 H56 0.93(9) . ?
C56 C57 1.427(13) . ?
C57 H57 0.79(7) . ?
C57 C58 1.352(11) . ?
C58 H58 0.93(7) . ?
