#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310815.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_4310815
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Carlos A. Murillo'
'Brian K. Roberts'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 An Efficient Synthesis of Acetylide/Trimetal/Acetylide Molecular Wires
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2277
_journal_page_last               2283
_journal_paper_doi               10.1021/ic0354320
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         Cr3(C10H8N3)4(C8H5)2
_chemical_formula_sum            'C56 H42 Cr3 N12'
_chemical_formula_weight         1039.02
_chemical_name_common            Cr3(dpa)4(CCPh)2
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.906(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.856(11)
_cell_length_b                   15.348(10)
_cell_length_c                   20.373(13)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     4924(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19929
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0869P)²+2.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                3335
_reflns_number_total             6421
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0354320si20031213_044610_3.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4924(5)
_cod_database_code               4310815
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.40131(5) 0.87121(6) 0.29315(5) 0.0343(3) Uani 1 1 d . . .
Cr2 Cr 0.24716(6) 0.87196(6) 0.24698(5) 0.0301(3) Uani 1 1 d . . .
Cr3 Cr 0.09287(6) 0.87168(6) 0.20125(5) 0.0336(3) Uani 1 1 d . . .
N1 N 0.3880(3) 0.9672(3) 0.2151(3) 0.0432(14) Uani 1 1 d . . .
N2 N 0.2485(3) 0.9914(3) 0.2067(3) 0.0530(16) Uani 1 1 d . . .
N3 N 0.1092(3) 1.0086(3) 0.2019(3) 0.0373(13) Uani 1 1 d . . .
N4 N 0.3861(3) 0.7749(3) 0.2152(3) 0.0389(13) Uani 1 1 d . . .
N5 N 0.2470(3) 0.8183(4) 0.1555(3) 0.0479(15) Uani 1 1 d . . .
N6 N 0.1077(3) 0.8655(3) 0.1027(3) 0.0440(14) Uani 1 1 d . . .
N7 N 0.3846(3) 0.7739(3) 0.3614(3) 0.0401(13) Uani 1 1 d . . .
N8 N 0.2451(3) 0.7510(3) 0.2871(3) 0.0448(14) Uani 1 1 d . . .
N9 N 0.1077(3) 0.7341(3) 0.2075(3) 0.0405(14) Uani 1 1 d . . .
N10 N 0.3862(3) 0.9669(3) 0.3633(3) 0.0399(14) Uani 1 1 d . . .
N11 N 0.2452(3) 0.9258(3) 0.3379(3) 0.0457(14) Uani 1 1 d . . .
N12 N 0.1063(3) 0.8794(3) 0.3088(3) 0.0353(12) Uani 1 1 d . . .
C1 C 0.5431(4) 0.8699(4) 0.3370(3) 0.0443(17) Uani 1 1 d . . .
C2 C 0.6183(4) 0.8666(4) 0.3662(4) 0.0486(18) Uani 1 1 d . . .
C3 C -0.0499(4) 0.8714(4) 0.1609(3) 0.0424(17) Uani 1 1 d . A .
C4 C -0.1240(4) 0.8735(4) 0.1483(4) 0.0501(19) Uani 1 1 d . . .
C11 C 0.3148(4) 1.0114(5) 0.1842(4) 0.063(2) Uani 1 1 d . . .
C12 C 0.3087(6) 1.0700(6) 0.1291(6) 0.108(4) Uani 1 1 d . . .
H12A H 0.2578 1.0985 0.1056 0.129 Uiso 1 1 calc R . .
C13 C 0.3785(6) 1.0850(7) 0.1101(6) 0.137(5) Uani 1 1 d . . .
H13A H 0.3747 1.1237 0.0739 0.164 Uiso 1 1 calc R . .
C14 C 0.4532(6) 1.0426(6) 0.1448(6) 0.104(4) Uani 1 1 d . . .
H14A H 0.5016 1.0529 0.1342 0.124 Uiso 1 1 calc R . .
C15 C 0.4537(5) 0.9850(5) 0.1955(4) 0.067(2) Uani 1 1 d . . .
H15A H 0.5042 0.9555 0.2184 0.081 Uiso 1 1 calc R . .
C20 C 0.7104(4) 0.8610(4) 0.4045(4) 0.0447(18) Uani 1 1 d . . .
C21 C 0.7645(4) 0.9245(5) 0.3959(4) 0.065(2) Uani 1 1 d . . .
H21A H 0.7430 0.9689 0.3634 0.078 Uiso 1 1 calc R . .
C22 C 0.8513(5) 0.9219(6) 0.4360(5) 0.075(2) Uani 1 1 d . . .
H22A H 0.8873 0.9650 0.4307 0.090 Uiso 1 1 calc R . .
C23 C 0.8832(5) 0.8553(6) 0.4834(4) 0.071(2) Uani 1 1 d . . .
H23A H 0.9411 0.8532 0.5096 0.085 Uiso 1 1 calc R . .
C24 C 0.8314(5) 0.7933(6) 0.4923(4) 0.073(3) Uani 1 1 d . . .
H24A H 0.8535 0.7483 0.5242 0.088 Uiso 1 1 calc R . .
C25 C 0.7460(5) 0.7966(5) 0.4543(4) 0.068(2) Uani 1 1 d . . .
H25A H 0.7107 0.7544 0.4620 0.082 Uiso 1 1 calc R . .
C31 C 0.1829(4) 1.0478(4) 0.2027(4) 0.0546(19) Uani 1 1 d . . .
C32 C 0.1891(5) 1.1382(5) 0.2047(5) 0.081(3) Uani 1 1 d . . .
H32A H 0.2388 1.1655 0.2058 0.098 Uiso 1 1 calc R . .
C33 C 0.1206(5) 1.1866(5) 0.2051(5) 0.083(3) Uani 1 1 d . . .
H33A H 0.1241 1.2471 0.2060 0.099 Uiso 1 1 calc R . .
C34 C 0.0466(5) 1.1467(5) 0.2040(4) 0.063(2) Uani 1 1 d . . .
H34A H 0.0002 1.1792 0.2043 0.076 Uiso 1 1 calc R . .
C35 C 0.0444(4) 1.0588(4) 0.2025(3) 0.0471(18) Uani 1 1 d . . .
H35A H -0.0050 1.0314 0.2019 0.057 Uiso 1 1 calc R . .
C41 C 0.3122(4) 0.7612(4) 0.1596(4) 0.0496(19) Uani 1 1 d . . .
C42 C 0.3062(5) 0.6928(5) 0.1134(4) 0.081(3) Uani 1 1 d . . .
H42A H 0.2560 0.6837 0.0756 0.098 Uiso 1 1 calc R . .
C43 C 0.3731(5) 0.6397(6) 0.1234(4) 0.092(3) Uani 1 1 d . . .
H43A H 0.3685 0.5926 0.0935 0.110 Uiso 1 1 calc R . .
C44 C 0.4481(5) 0.6552(6) 0.1778(5) 0.106(4) Uani 1 1 d . . .
H44A H 0.4955 0.6208 0.1838 0.127 Uiso 1 1 calc R . .
C45 C 0.4517(4) 0.7217(5) 0.2225(4) 0.071(3) Uani 1 1 d . . .
H45A H 0.5022 0.7309 0.2601 0.085 Uiso 1 1 calc R . .
C50 C -0.2158(5) 0.8878(7) 0.1425(5) 0.049(5) Uiso 0.53 1 d PG A 1
C51 C -0.2715(7) 0.9135(7) 0.0768(5) 0.065(5) Uani 0.53 1 d PG A 1
H51A H -0.2512 0.9253 0.0409 0.078 Uiso 0.53 1 calc PR A 1
C52 C -0.3577(6) 0.9216(8) 0.0649(6) 0.091(6) Uani 0.53 1 d PG A 1
H52A H -0.3950 0.9388 0.0209 0.109 Uiso 0.53 1 calc PR A 1
C53 C -0.3881(5) 0.9040(9) 0.1185(7) 0.124(11) Uani 0.53 1 d PG A 1
H53A H -0.4458 0.9094 0.1105 0.148 Uiso 0.53 1 calc PR A 1
C54 C -0.3324(7) 0.8783(8) 0.1842(6) 0.087(6) Uani 0.53 1 d PG A 1
H54A H -0.3527 0.8665 0.2201 0.105 Uiso 0.53 1 calc PR A 1
C55 C -0.2462(6) 0.8702(7) 0.1962(5) 0.073(5) Uani 0.53 1 d PG A 1
H55A H -0.2089 0.8529 0.2401 0.087 Uiso 0.53 1 calc PR A 1
C50A C -0.2141(6) 0.8637(9) 0.1336(6) 0.048(5) Uiso 0.47 1 d PG A 2
C51A C -0.2613(8) 0.9402(7) 0.1192(7) 0.083(7) Uani 0.47 1 d PGU A 2
H51B H -0.2376 0.9913 0.1098 0.100 Uiso 0.47 1 calc PR A 2
C52A C -0.3439(8) 0.9405(8) 0.1189(7) 0.096(8) Uani 0.47 1 d PGU A 2
H52B H -0.3754 0.9917 0.1094 0.115 Uiso 0.47 1 calc PR A 2
C53A C -0.3793(6) 0.8642(10) 0.1330(7) 0.064(7) Uani 0.47 1 d PG A 2
H53B H -0.4345 0.8644 0.1328 0.077 Uiso 0.47 1 calc PR A 2
C54A C -0.3321(8) 0.7876(8) 0.1473(7) 0.090(6) Uani 0.47 1 d PG A 2
H54B H -0.3558 0.7366 0.1567 0.108 Uiso 0.47 1 calc PR A 2
C55A C -0.2496(7) 0.7874(7) 0.1476(6) 0.076(5) Uani 0.47 1 d PG A 2
H55B H -0.2180 0.7362 0.1572 0.091 Uiso 0.47 1 calc PR A 2
C61 C 0.1801(4) 0.8401(5) 0.0936(4) 0.057(2) Uani 1 1 d . . .
C62 C 0.1858(5) 0.8392(6) 0.0272(4) 0.078(3) Uani 1 1 d . . .
H62A H 0.2360 0.8228 0.0215 0.094 Uiso 1 1 calc R . .
C63 C 0.1167(5) 0.8627(6) -0.0296(4) 0.098(3) Uani 1 1 d . . .
H63A H 0.1200 0.8632 -0.0742 0.118 Uiso 1 1 calc R . .
C64 C 0.0422(5) 0.8856(6) -0.0210(4) 0.092(3) Uani 1 1 d . . .
H64A H -0.0057 0.9005 -0.0593 0.110 Uiso 1 1 calc R . .
C65 C 0.0409(4) 0.8860(5) 0.0452(4) 0.066(2) Uani 1 1 d . . .
H65A H -0.0096 0.9014 0.0510 0.079 Uiso 1 1 calc R . .
C71 C 0.3103(4) 0.7289(4) 0.3482(4) 0.0459(18) Uani 1 1 d . . .
C72 C 0.3030(5) 0.6686(5) 0.3974(4) 0.060(2) Uani 1 1 d . . .
H72A H 0.2526 0.6381 0.3888 0.073 Uiso 1 1 calc R . .
C73 C 0.3716(5) 0.6550(5) 0.4589(4) 0.068(2) Uani 1 1 d . . .
H73A H 0.3669 0.6167 0.4927 0.081 Uiso 1 1 calc R . .
C74 C 0.4464(5) 0.6979(5) 0.4698(4) 0.071(2) Uani 1 1 d . . .
H74A H 0.4936 0.6876 0.5100 0.085 Uiso 1 1 calc R . .
C75 C 0.4501(4) 0.7557(4) 0.4209(4) 0.0523(19) Uani 1 1 d . . .
H75A H 0.5011 0.7848 0.4289 0.063 Uiso 1 1 calc R . .
C91 C 0.1800(4) 0.6954(4) 0.2502(3) 0.0431(17) Uani 1 1 d . . .
C92 C 0.1878(5) 0.6042(4) 0.2503(4) 0.058(2) Uani 1 1 d . . .
H92A H 0.2379 0.5773 0.2784 0.070 Uiso 1 1 calc R . .
C93 C 0.1206(5) 0.5556(4) 0.2086(4) 0.059(2) Uani 1 1 d . . .
H93A H 0.1251 0.4952 0.2087 0.071 Uiso 1 1 calc R . .
C94 C 0.0467(5) 0.5950(4) 0.1668(4) 0.060(2) Uani 1 1 d . . .
H94A H 0.0008 0.5625 0.1381 0.072 Uiso 1 1 calc R . .
C95 C 0.0433(4) 0.6835(4) 0.1689(4) 0.0508(19) Uani 1 1 d . . .
H95A H -0.0071 0.7106 0.1417 0.061 Uiso 1 1 calc R . .
C101 C 0.3113(4) 0.9799(4) 0.3740(4) 0.0492(18) Uani 1 1 d . . .
C102 C 0.3039(5) 1.0506(5) 0.4160(4) 0.070(2) Uani 1 1 d . . .
H10A H 0.2526 1.0622 0.4217 0.084 Uiso 1 1 calc R . .
C103 C 0.3740(5) 1.1021(5) 0.4483(5) 0.084(3) Uani 1 1 d . . .
H10B H 0.3698 1.1498 0.4751 0.101 Uiso 1 1 calc R . .
C104 C 0.4495(5) 1.0832(5) 0.4411(4) 0.072(2) Uani 1 1 d . . .
H10C H 0.4979 1.1157 0.4645 0.086 Uiso 1 1 calc R . .
C105 C 0.4524(4) 1.0159(4) 0.3988(3) 0.0487(18) Uani 1 1 d . . .
H10D H 0.5043 1.0032 0.3945 0.058 Uiso 1 1 calc R . .
C121 C 0.1782(4) 0.9057(4) 0.3603(3) 0.0432(17) Uani 1 1 d . . .
C122 C 0.1835(5) 0.9075(5) 0.4302(4) 0.059(2) Uani 1 1 d . . .
H12B H 0.2337 0.9247 0.4653 0.070 Uiso 1 1 calc R . .
C123 C 0.1154(5) 0.8841(5) 0.4469(4) 0.059(2) Uani 1 1 d . . .
H12C H 0.1186 0.8847 0.4934 0.071 Uiso 1 1 calc R . .
C124 C 0.0413(4) 0.8592(5) 0.3938(4) 0.058(2) Uani 1 1 d . . .
H12D H -0.0063 0.8430 0.4038 0.070 Uiso 1 1 calc R . .
C125 C 0.0398(4) 0.8590(4) 0.3273(4) 0.0453(17) Uani 1 1 d . . .
H12E H -0.0108 0.8437 0.2917 0.054 Uiso 1 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'
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
N4 Cr1 N1 88.3(2) . . ?
N4 Cr1 N7 89.5(2) . . ?
N1 Cr1 N7 167.22(19) . . ?
N4 Cr1 N10 167.04(19) . . ?
N1 Cr1 N10 91.0(2) . . ?
N7 Cr1 N10 88.3(2) . . ?
N4 Cr1 C1 96.9(2) . . ?
N1 Cr1 C1 96.8(2) . . ?
N7 Cr1 C1 96.0(2) . . ?
N10 Cr1 C1 96.1(2) . . ?
N4 Cr1 Cr2 83.47(13) . . ?
N1 Cr1 Cr2 83.92(14) . . ?
N7 Cr1 Cr2 83.32(14) . . ?
N10 Cr1 Cr2 83.60(14) . . ?
C1 Cr1 Cr2 179.23(19) . . ?
N2 Cr2 N8 179.6(2) . . ?
N2 Cr2 N5 89.5(2) . . ?
N8 Cr2 N5 90.2(2) . . ?
N2 Cr2 N11 90.4(2) . . ?
N8 Cr2 N11 89.8(2) . . ?
N5 Cr2 N11 179.1(2) . . ?
N2 Cr2 Cr1 89.79(16) . . ?
N8 Cr2 Cr1 90.56(15) . . ?
N5 Cr2 Cr1 90.23(15) . . ?
N11 Cr2 Cr1 90.69(15) . . ?
N2 Cr2 Cr3 90.64(16) . . ?
N8 Cr2 Cr3 89.01(15) . . ?
N5 Cr2 Cr3 89.82(15) . . ?
N11 Cr2 Cr3 89.26(15) . . ?
Cr1 Cr2 Cr3 179.57(6) . . ?
N6 Cr3 N3 89.51(19) . . ?
N6 Cr3 N9 87.8(2) . . ?
N3 Cr3 N9 166.66(18) . . ?
N6 Cr3 N12 167.94(19) . . ?
N3 Cr3 N12 88.40(19) . . ?
N9 Cr3 N12 91.52(19) . . ?
N6 Cr3 C3 97.3(2) . . ?
N3 Cr3 C3 97.1(2) . . ?
N9 Cr3 C3 96.2(2) . . ?
N12 Cr3 C3 94.8(2) . . ?
N6 Cr3 Cr2 83.76(14) . . ?
N3 Cr3 Cr2 82.94(13) . . ?
N9 Cr3 Cr2 83.78(13) . . ?
N12 Cr3 Cr2 84.20(13) . . ?
C3 Cr3 Cr2 178.98(17) . . ?
C15 N1 C11 118.4(6) . . ?
C15 N1 Cr1 119.4(5) . . ?
C11 N1 Cr1 122.2(4) . . ?
C31 N2 C11 124.4(6) . . ?
C31 N2 Cr2 118.0(5) . . ?
C11 N2 Cr2 117.7(4) . . ?
C35 N3 C31 119.0(6) . . ?
C35 N3 Cr3 117.8(4) . . ?
C31 N3 Cr3 123.2(4) . . ?
C45 N4 C41 118.1(5) . . ?
C45 N4 Cr1 117.9(4) . . ?
C41 N4 Cr1 124.0(4) . . ?
C41 N5 C61 124.9(6) . . ?
C41 N5 Cr2 117.3(4) . . ?
C61 N5 Cr2 117.7(4) . . ?
C65 N6 C61 117.7(6) . . ?
C65 N6 Cr3 118.2(5) . . ?
C61 N6 Cr3 124.1(4) . . ?
C75 N7 C71 118.1(6) . . ?
C75 N7 Cr1 118.5(5) . . ?
C71 N7 Cr1 123.4(4) . . ?
C71 N8 C91 124.3(5) . . ?
C71 N8 Cr2 117.7(4) . . ?
C91 N8 Cr2 118.0(4) . . ?
C95 N9 C91 118.6(6) . . ?
C95 N9 Cr3 119.2(4) . . ?
C91 N9 Cr3 122.3(4) . . ?
C105 N10 C101 118.3(5) . . ?
C105 N10 Cr1 118.6(4) . . ?
C101 N10 Cr1 123.1(4) . . ?
C101 N11 C121 123.7(6) . . ?
C101 N11 Cr2 117.3(4) . . ?
C121 N11 Cr2 119.0(4) . . ?
C125 N12 C121 117.5(6) . . ?
C125 N12 Cr3 119.0(4) . . ?
C121 N12 Cr3 123.6(4) . . ?
C2 C1 Cr1 173.9(6) . . ?
C1 C2 C20 177.7(8) . . ?
C4 C3 Cr3 171.5(6) . . ?
C3 C4 C50A 172.4(9) . . ?
C3 C4 C50 170.0(8) . . ?
C50A C4 C50 15.9(6) . . ?
N1 C11 N2 116.4(6) . . ?
N1 C11 C12 119.1(6) . . ?
N2 C11 C12 124.4(7) . . ?
C13 C12 C11 120.1(8) . . ?
C14 C13 C12 119.5(8) . . ?
C15 C14 C13 117.3(8) . . ?
N1 C15 C14 125.6(7) . . ?
C21 C20 C25 117.3(6) . . ?
C21 C20 C2 120.6(6) . . ?
C25 C20 C2 121.9(6) . . ?
C20 C21 C22 120.3(7) . . ?
C23 C22 C21 119.8(8) . . ?
C24 C23 C22 120.6(7) . . ?
C23 C24 C25 119.8(8) . . ?
C24 C25 C20 122.2(7) . . ?
N3 C31 N2 115.3(6) . . ?
N3 C31 C32 119.6(6) . . ?
N2 C31 C32 124.9(7) . . ?
C33 C32 C31 119.0(7) . . ?
C32 C33 C34 121.0(7) . . ?
C35 C34 C33 117.4(7) . . ?
N3 C35 C34 124.0(7) . . ?
N4 C41 N5 114.9(5) . . ?
N4 C41 C42 120.1(6) . . ?
N5 C41 C42 125.0(6) . . ?
C43 C42 C41 120.1(7) . . ?
C42 C43 C44 119.8(7) . . ?
C45 C44 C43 118.8(7) . . ?
N4 C45 C44 123.1(7) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C4 115.8(7) . . ?
C55 C50 C4 124.0(7) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C51A C50A C55A 120.0 . . ?
C51A C50A C4 115.7(9) . . ?
C55A C50A C4 122.8(9) . . ?
C50A C51A C52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C54A C55A C50A 120.0 . . ?
N6 C61 C62 120.9(6) . . ?
N6 C61 N5 114.9(6) . . ?
C62 C61 N5 124.1(6) . . ?
C63 C62 C61 119.2(7) . . ?
C62 C63 C64 120.1(8) . . ?
C65 C64 C63 117.9(7) . . ?
N6 C65 C64 124.1(7) . . ?
N7 C71 N8 115.6(6) . . ?
N7 C71 C72 120.0(6) . . ?
N8 C71 C72 124.3(6) . . ?
C73 C72 C71 119.3(7) . . ?
C74 C73 C72 119.8(7) . . ?
C75 C74 C73 118.6(7) . . ?
N7 C75 C74 124.1(7) . . ?
N9 C91 N8 115.8(6) . . ?
N9 C91 C92 120.0(6) . . ?
N8 C91 C92 123.9(6) . . ?
C93 C92 C91 119.0(7) . . ?
C92 C93 C94 120.7(7) . . ?
C95 C94 C93 117.3(6) . . ?
N9 C95 C94 124.3(6) . . ?
N10 C101 N11 116.3(6) . . ?
N10 C101 C102 119.5(6) . . ?
N11 C101 C102 124.0(6) . . ?
C103 C102 C101 119.0(7) . . ?
C104 C103 C102 120.0(7) . . ?
C105 C104 C103 118.5(7) . . ?
N10 C105 C104 124.3(6) . . ?
N12 C121 N11 114.8(6) . . ?
N12 C121 C122 120.7(6) . . ?
N11 C121 C122 124.4(6) . . ?
C123 C122 C121 120.0(7) . . ?
C122 C123 C124 119.0(7) . . ?
C125 C124 C123 118.4(7) . . ?
N12 C125 C124 124.4(6) . . ?
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 N4 2.117(5) . ?
Cr1 N1 2.120(5) . ?
Cr1 N7 2.127(5) . ?
Cr1 N10 2.127(5) . ?
Cr1 C1 2.233(7) . ?
Cr1 Cr2 2.427(2) . ?
Cr2 N2 2.012(5) . ?
Cr2 N8 2.034(5) . ?
Cr2 N5 2.036(5) . ?
Cr2 N11 2.039(5) . ?
Cr2 Cr3 2.429(2) . ?
Cr3 N6 2.112(5) . ?
Cr3 N3 2.119(5) . ?
Cr3 N9 2.125(5) . ?
Cr3 N12 2.125(5) . ?
Cr3 C3 2.249(7) . ?
N1 C15 1.333(8) . ?
N1 C11 1.351(8) . ?
N2 C31 1.383(8) . ?
N2 C11 1.387(8) . ?
N3 C35 1.340(7) . ?
N3 C31 1.375(8) . ?
N4 C45 1.339(8) . ?
N4 C41 1.368(7) . ?
N5 C41 1.384(7) . ?
N5 C61 1.401(8) . ?
N6 C65 1.341(8) . ?
N6 C61 1.355(8) . ?
N7 C75 1.345(8) . ?
N7 C71 1.371(8) . ?
N8 C71 1.378(8) . ?
N8 C91 1.381(7) . ?
N9 C95 1.339(7) . ?
N9 C91 1.356(7) . ?
N10 C105 1.327(7) . ?
N10 C101 1.371(8) . ?
N11 C101 1.374(8) . ?
N11 C121 1.394(8) . ?
N12 C125 1.340(7) . ?
N12 C121 1.351(7) . ?
C1 C2 1.193(8) . ?
C2 C20 1.470(9) . ?
C3 C4 1.183(8) . ?
C4 C50A 1.447(11) . ?
C4 C50 1.524(10) . ?
C11 C12 1.413(10) . ?
C12 C13 1.383(11) . ?
C13 C14 1.369(11) . ?
C14 C15 1.356(10) . ?
C20 C21 1.388(9) . ?
C20 C25 1.389(9) . ?
C21 C22 1.398(10) . ?
C22 C23 1.377(10) . ?
C23 C24 1.347(10) . ?
C24 C25 1.372(10) . ?
C31 C32 1.391(9) . ?
C32 C33 1.374(10) . ?
C33 C34 1.383(10) . ?
C34 C35 1.349(9) . ?
C41 C42 1.389(9) . ?
C42 C43 1.347(9) . ?
C43 C44 1.372(10) . ?
C44 C45 1.355(10) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C50A C51A 1.3900 . ?
C50A C55A 1.3900 . ?
C51A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C61 C62 1.390(10) . ?
C62 C63 1.365(9) . ?
C63 C64 1.374(10) . ?
C64 C65 1.356(10) . ?
C71 C72 1.401(9) . ?
C72 C73 1.385(9) . ?
C73 C74 1.368(10) . ?
C74 C75 1.353(9) . ?
C91 C92 1.405(8) . ?
C92 C93 1.369(9) . ?
C93 C94 1.374(9) . ?
C94 C95 1.361(9) . ?
C101 C102 1.413(9) . ?
C102 C103 1.378(9) . ?
C103 C104 1.365(10) . ?
C104 C105 1.356(9) . ?
C121 C122 1.394(9) . ?
C122 C123 1.357(9) . ?
C123 C124 1.383(9) . ?
C124 C125 1.347(9) . ?
