#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310813.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_4310813
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)1.86Cl0.14
_chemical_formula_sum            'C54.88 H41.3 Cl0.14 Cr3 N12'
_chemical_formula_weight         1029.82
_chemical_name_common            Cr3(dpa)4(CCPh)1.86Cl0.14
_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                 110.96(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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_correction_T_min  0.7669
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+18.6353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                4701
_reflns_number_total             6451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354320si20031213_044610_1.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_formula_sum        'C54.88 H36.75 H4.55 Cl0.14 Cr3 N12'
_cod_database_code               4310813
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 0.09286(5) 0.63105(6) 0.20145(4) 0.0307(3) Uani 1 1 d D . .
Cr2 Cr 0.24632(5) 0.63118(5) 0.24761(4) 0.0282(3) Uani 1 1 d . A .
Cr3 Cr 0.40020(5) 0.63253(6) 0.29427(4) 0.0323(3) Uani 1 1 d D A .
N1 N 0.1056(3) 0.6216(3) 0.3091(2) 0.0330(11) Uani 1 1 d . A .
N2 N 0.2453(3) 0.5769(3) 0.3383(2) 0.0342(11) Uani 1 1 d . . .
N3 N 0.3854(3) 0.5372(3) 0.3651(2) 0.0361(11) Uani 1 1 d . . .
N4 N 0.1071(3) 0.7684(3) 0.2089(2) 0.0347(11) Uani 1 1 d . A .
N5 N 0.2449(3) 0.7522(3) 0.2878(2) 0.0362(11) Uani 1 1 d . . .
N6 N 0.3833(3) 0.7304(3) 0.3618(2) 0.0378(12) Uani 1 1 d . . .
N7 N 0.1078(3) 0.6385(3) 0.1025(2) 0.0351(11) Uani 1 1 d . A .
N8 N 0.2465(3) 0.6850(3) 0.1563(2) 0.0373(12) Uani 1 1 d . . .
N9 N 0.3855(3) 0.7287(3) 0.2163(2) 0.0387(12) Uani 1 1 d . . .
N10 N 0.1093(3) 0.4945(3) 0.2014(2) 0.0337(11) Uani 1 1 d . A .
N11 N 0.2485(3) 0.5117(3) 0.2065(2) 0.0388(12) Uani 1 1 d . . .
N12 N 0.3870(3) 0.5360(3) 0.2165(3) 0.0426(12) Uani 1 1 d . . .
C1 C 0.0383(4) 0.6443(4) 0.3270(3) 0.0405(15) Uani 1 1 d . . .
H1 H -0.008(3) 0.664(3) 0.291(3) 0.031(15) Uiso 1 1 d . A .
C2 C 0.0394(4) 0.6431(4) 0.3941(3) 0.0469(16) Uani 1 1 d . A .
H2 H -0.008(3) 0.661(3) 0.404(3) 0.029(14) Uiso 1 1 d . . .
C3 C 0.1125(4) 0.6164(5) 0.4467(4) 0.0523(18) Uani 1 1 d . . .
H3 H 0.111(4) 0.619(4) 0.489(4) 0.06(2) Uiso 1 1 d . A .
C4 C 0.1814(4) 0.5923(5) 0.4312(3) 0.0481(17) Uani 1 1 d . A .
H4 H 0.230(4) 0.578(4) 0.464(4) 0.07(2) Uiso 1 1 d . . .
C5 C 0.1783(4) 0.5947(4) 0.3594(3) 0.0380(14) Uani 1 1 d . A .
C6 C 0.3099(3) 0.5231(4) 0.3742(3) 0.0368(14) Uani 1 1 d . A .
C7 C 0.3035(4) 0.4523(5) 0.4161(4) 0.0530(18) Uani 1 1 d . . .
H7 H 0.251(4) 0.439(4) 0.418(3) 0.057(19) Uiso 1 1 d . A .
C8 C 0.3721(5) 0.4008(5) 0.4485(4) 0.067(2) Uani 1 1 d . A .
H8 H 0.370(4) 0.354(5) 0.474(4) 0.07(2) Uiso 1 1 d . . .
C9 C 0.4482(5) 0.4177(5) 0.4400(4) 0.062(2) Uani 1 1 d . . .
H9 H 0.505(4) 0.390(4) 0.459(3) 0.059(19) Uiso 1 1 d . A .
C10 C 0.4522(4) 0.4856(4) 0.3983(3) 0.0484(17) Uani 1 1 d . A .
H10 H 0.503(3) 0.498(3) 0.392(2) 0.024(13) Uiso 1 1 d . . .
C11 C 0.0438(4) 0.8189(4) 0.1675(3) 0.0433(15) Uani 1 1 d . . .
H11 H -0.001(3) 0.786(4) 0.143(3) 0.032(16) Uiso 1 1 d . A .
C12 C 0.0469(4) 0.9077(4) 0.1652(4) 0.0524(17) Uani 1 1 d . A .
H12 H -0.008(3) 0.940(4) 0.133(3) 0.042(15) Uiso 1 1 d . . .
C13 C 0.1202(5) 0.9474(5) 0.2084(4) 0.058(2) Uani 1 1 d . . .
H13 H 0.130(5) 0.999(5) 0.212(4) 0.08(3) Uiso 1 1 d . A .
C14 C 0.1872(4) 0.8989(4) 0.2507(4) 0.0497(17) Uani 1 1 d . A .
H14 H 0.241(3) 0.923(3) 0.280(3) 0.029(14) Uiso 1 1 d . . .
C15 C 0.1805(4) 0.8070(4) 0.2514(3) 0.0370(14) Uani 1 1 d . A .
C16 C 0.3094(4) 0.7754(4) 0.3482(3) 0.0394(14) Uani 1 1 d . A .
C17 C 0.3029(5) 0.8364(5) 0.3978(3) 0.0506(17) Uani 1 1 d . . .
H17 H 0.251(4) 0.864(4) 0.383(3) 0.046(18) Uiso 1 1 d . A .
C18 C 0.3689(5) 0.8498(6) 0.4586(4) 0.066(2) Uani 1 1 d . A .
H18 H 0.368(5) 0.882(6) 0.494(4) 0.10(3) Uiso 1 1 d . . .
C19 C 0.4437(5) 0.8042(5) 0.4721(4) 0.065(2) Uani 1 1 d . . .
H19 H 0.494(5) 0.812(5) 0.508(4) 0.07(2) Uiso 1 1 d . A .
C20 C 0.4485(4) 0.7455(4) 0.4231(3) 0.0500(17) Uani 1 1 d . A .
H20 H 0.506(4) 0.714(4) 0.431(3) 0.054(18) Uiso 1 1 d . . .
C21 C 0.0416(4) 0.6131(5) 0.0456(3) 0.0513(17) Uani 1 1 d . . .
H21 H -0.011(4) 0.593(4) 0.054(3) 0.053(18) Uiso 1 1 d . A .
C22 C 0.0442(5) 0.6145(6) -0.0209(4) 0.072(2) Uani 1 1 d . A .
H22 H -0.007(4) 0.601(4) -0.055(3) 0.043(16) Uiso 1 1 d . . .
C23 C 0.1184(5) 0.6405(6) -0.0296(4) 0.073(3) Uani 1 1 d . . .
H23 H 0.115(6) 0.651(6) -0.075(5) 0.11(3) Uiso 1 1 d . A .
C24 C 0.1862(5) 0.6659(6) 0.0275(3) 0.062(2) Uani 1 1 d . A .
H24 H 0.238(4) 0.684(4) 0.023(3) 0.049(18) Uiso 1 1 d . . .
C25 C 0.1806(4) 0.6659(4) 0.0952(3) 0.0433(15) Uani 1 1 d . A .
C26 C 0.3120(3) 0.7410(4) 0.1601(3) 0.0394(15) Uani 1 1 d . A .
C27 C 0.3058(5) 0.8105(5) 0.1137(4) 0.063(2) Uani 1 1 d . . .
H27 H 0.258(5) 0.811(5) 0.080(4) 0.08(3) Uiso 1 1 d . A .
C28 C 0.3725(5) 0.8662(6) 0.1261(4) 0.079(3) Uani 1 1 d . A .
H28 H 0.367(6) 0.908(6) 0.090(5) 0.12(3) Uiso 1 1 d . . .
C29 C 0.4464(6) 0.8512(6) 0.1821(5) 0.087(3) Uani 1 1 d . . .
H29 H 0.483(4) 0.884(4) 0.192(3) 0.040(18) Uiso 1 1 d . A .
C30 C 0.4497(4) 0.7842(5) 0.2256(4) 0.058(2) Uani 1 1 d . A .
H30 H 0.496(3) 0.775(3) 0.265(2) 0.006(11) Uiso 1 1 d . . .
C31 C 0.0452(4) 0.4443(4) 0.2040(3) 0.0413(15) Uani 1 1 d . . .
H31 H -0.001(3) 0.473(3) 0.204(2) 0.017(13) Uiso 1 1 d . A .
C32 C 0.0476(4) 0.3562(4) 0.2062(4) 0.0511(17) Uani 1 1 d . A .
H32 H -0.004(4) 0.325(4) 0.206(3) 0.040(16) Uiso 1 1 d . . .
C33 C 0.1214(5) 0.3162(5) 0.2066(5) 0.076(3) Uani 1 1 d . . .
H33 H 0.130(4) 0.262(5) 0.206(3) 0.06(2) Uiso 1 1 d . A .
C34 C 0.1893(5) 0.3649(5) 0.2037(5) 0.069(2) Uani 1 1 d . A .
H34 H 0.249(5) 0.340(5) 0.202(4) 0.09(3) Uiso 1 1 d . . .
C35 C 0.1828(4) 0.4558(4) 0.2019(3) 0.0393(14) Uani 1 1 d . A .
C36 C 0.3146(4) 0.4905(4) 0.1852(3) 0.0466(16) Uani 1 1 d . A .
C37 C 0.3101(5) 0.4311(6) 0.1320(5) 0.081(3) Uani 1 1 d . . .
H37 H 0.253(4) 0.410(5) 0.104(4) 0.07(2) Uiso 1 1 d . A .
C38 C 0.3787(7) 0.4175(8) 0.1118(7) 0.118(5) Uani 1 1 d . A .
H38 H 0.383(8) 0.375(8) 0.080(6) 0.17(5) Uiso 1 1 d . . .
C39 C 0.4513(6) 0.4630(7) 0.1443(6) 0.096(3) Uani 1 1 d . . .
H39 H 0.497(4) 0.455(4) 0.136(4) 0.07(2) Uiso 1 1 d . A .
C40 C 0.4543(5) 0.5210(5) 0.1951(4) 0.065(2) Uani 1 1 d . A .
H40 H 0.499(4) 0.555(4) 0.219(3) 0.040(17) Uiso 1 1 d . . .
C41 C -0.0540(5) 0.6267(5) 0.1576(4) 0.028(3) Uiso 0.36 1 d P A 1
C42 C -0.1230(5) 0.6289(5) 0.1484(4) 0.058(2) Uani 0.36 1 d P A 1
C43 C -0.2174(6) 0.6415(9) 0.1341(7) 0.048(6) Uiso 0.36 1 d PGU A 1
C44 C -0.2674(8) 0.5675(8) 0.1161(8) 0.072(6) Uiso 0.36 1 d PGU A 1
H44 H -0.2456 0.5168 0.1034 0.086 Uiso 0.36 1 calc PR A 1
C45 C -0.3495(8) 0.5684(8) 0.1168(8) 0.080(7) Uiso 0.36 1 d PGU A 1
H45 H -0.3833 0.5184 0.1046 0.096 Uiso 0.36 1 calc PR A 1
C46 C -0.3817(6) 0.6433(9) 0.1356(8) 0.066(6) Uiso 0.36 1 d PGU A 1
H46 H -0.4372 0.6439 0.1361 0.079 Uiso 0.36 1 calc PR A 1
C47 C -0.3317(8) 0.7173(8) 0.1536(7) 0.084(7) Uiso 0.36 1 d PGU A 1
H47 H -0.3534 0.7680 0.1663 0.100 Uiso 0.36 1 calc PR A 1
C48 C -0.2495(8) 0.7164(7) 0.1529(7) 0.054(5) Uiso 0.36 1 d PGU A 1
H48 H -0.2157 0.7664 0.1651 0.065 Uiso 0.36 1 calc PR A 1
C41A C -0.0540(5) 0.6267(5) 0.1576(4) 0.028(3) Uiso 0.55 1 d P A 2
C42A C -0.1230(5) 0.6289(5) 0.1484(4) 0.058(2) Uani 0.55 1 d P A 2
C43A C -0.2146(5) 0.6145(7) 0.1430(5) 0.057(4) Uiso 0.55 1 d PGU A 2
C44A C -0.2737(6) 0.5886(7) 0.0791(4) 0.076(4) Uiso 0.55 1 d PGU A 2
H44A H -0.2557 0.5748 0.0418 0.092 Uiso 0.55 1 calc PR A 2
C45A C -0.3592(5) 0.5831(7) 0.0702(4) 0.071(4) Uiso 0.55 1 d PGU A 2
H45A H -0.3992 0.5656 0.0270 0.085 Uiso 0.55 1 calc PR A 2
C46A C -0.3858(5) 0.6035(8) 0.1253(6) 0.102(6) Uiso 0.55 1 d PGU A 2
H46A H -0.4436 0.5998 0.1193 0.123 Uiso 0.55 1 calc PR A 2
C47A C -0.3267(7) 0.6294(7) 0.1892(5) 0.089(5) Uiso 0.55 1 d PGU A 2
H47A H -0.3447 0.6432 0.2265 0.106 Uiso 0.55 1 calc PR A 2
C48A C -0.2411(6) 0.6348(7) 0.1981(4) 0.095(5) Uiso 0.55 1 d PGU A 2
H48A H -0.2012 0.6523 0.2413 0.114 Uiso 0.55 1 calc PR A 2
Cl1 Cl -0.0649(4) 0.6440(15) 0.1620(11) 0.030(6) Uiso 0.09 1 d PD A 3
C51 C 0.5463(4) 0.6361(5) 0.3405(4) 0.031(2) Uiso 0.95 1 d P A 1
C52 C 0.6176(4) 0.6366(4) 0.3676(4) 0.0481(17) Uani 0.95 1 d P A 1
C53 C 0.7102(4) 0.6400(4) 0.4061(3) 0.0447(17) Uani 0.95 1 d P A 1
C54 C 0.7658(5) 0.5781(6) 0.3986(4) 0.060(2) Uani 0.95 1 d P A 1
H54 H 0.745(4) 0.542(4) 0.372(3) 0.028(19) Uiso 0.95 1 d P A 1
C55 C 0.8477(5) 0.5792(7) 0.4363(5) 0.063(2) Uani 0.95 1 d P A 1
H55 H 0.879(4) 0.546(4) 0.435(4) 0.04(2) Uiso 0.95 1 d P A 1
C56 C 0.8840(5) 0.6450(7) 0.4839(4) 0.075(3) Uani 0.95 1 d P A 1
H56 H 0.939(6) 0.645(5) 0.510(4) 0.09(3) Uiso 0.95 1 d P A 1
C57 C 0.8304(5) 0.7112(7) 0.4936(4) 0.067(3) Uani 0.95 1 d P A 1
H57 H 0.845(4) 0.750(4) 0.517(4) 0.05(2) Uiso 0.95 1 d P A 1
C58 C 0.7469(5) 0.7067(6) 0.4548(4) 0.059(2) Uani 0.95 1 d P A 1
H58 H 0.713(4) 0.741(4) 0.461(3) 0.033(18) Uiso 0.95 1 d P A 1
Cl2 Cl 0.5577(4) 0.620(2) 0.3289(18) 0.031(9) Uiso 0.05 1 d PD A 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'
Cl Cl 0.1484 0.1585 '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 89.64(17) . . ?
N10 Cr1 N4 166.97(17) . . ?
N7 Cr1 N4 88.04(17) . . ?
N10 Cr1 N1 88.14(17) . . ?
N7 Cr1 N1 168.30(16) . . ?
N4 Cr1 N1 91.54(17) . . ?
N10 Cr1 C41 95.3(2) . . ?
N7 Cr1 C41 96.1(2) . . ?
N4 Cr1 C41 97.7(2) . . ?
N1 Cr1 C41 95.6(2) . . ?
N10 Cr1 Cr2 83.11(12) . . ?
N7 Cr1 Cr2 84.17(12) . . ?
N4 Cr1 Cr2 83.90(12) . . ?
N1 Cr1 Cr2 84.16(12) . . ?
C41 Cr1 Cr2 178.4(2) . . ?
N10 Cr1 Cl1 101.7(6) . . ?
N7 Cr1 Cl1 99.3(5) . . ?
N4 Cr1 Cl1 91.3(6) . . ?
N1 Cr1 Cl1 92.4(5) . . ?
C41 Cr1 Cl1 7.2(6) . . ?
Cr2 Cr1 Cl1 174.0(5) . . ?
N10 Cr1 Cr3 83.34(12) . . ?
N7 Cr1 Cr3 84.24(12) . . ?
N4 Cr1 Cr3 83.68(12) . . ?
N1 Cr1 Cr3 84.09(12) . . ?
C41 Cr1 Cr3 178.6(2) . . ?
Cr2 Cr1 Cr3 0.24(3) . . ?
Cl1 Cr1 Cr3 173.8(5) . . ?
N11 Cr2 N2 90.57(19) . . ?
N11 Cr2 N5 179.11(19) . . ?
N2 Cr2 N5 90.25(18) . . ?
N11 Cr2 N8 89.16(19) . . ?
N2 Cr2 N8 179.55(19) . . ?
N5 Cr2 N8 90.01(19) . . ?
N11 Cr2 Cr1 90.72(13) . . ?
N2 Cr2 Cr1 89.99(13) . . ?
N5 Cr2 Cr1 89.62(13) . . ?
N8 Cr2 Cr1 89.65(13) . . ?
N11 Cr2 Cr3 89.77(13) . . ?
N2 Cr2 Cr3 90.03(13) . . ?
N5 Cr2 Cr3 89.90(13) . . ?
N8 Cr2 Cr3 90.33(13) . . ?
Cr1 Cr2 Cr3 179.52(5) . . ?
N9 Cr3 N12 88.62(19) . . ?
N9 Cr3 N6 89.07(19) . . ?
N12 Cr3 N6 167.26(18) . . ?
N9 Cr3 N3 167.50(17) . . ?
N12 Cr3 N3 91.04(19) . . ?
N6 Cr3 N3 88.53(18) . . ?
N9 Cr3 C51 96.4(2) . . ?
N12 Cr3 C51 97.7(2) . . ?
N6 Cr3 C51 95.0(2) . . ?
N3 Cr3 C51 96.0(2) . . ?
N9 Cr3 Cr2 83.62(12) . . ?
N12 Cr3 Cr2 83.61(13) . . ?
N6 Cr3 Cr2 83.69(12) . . ?
N3 Cr3 Cr2 83.92(12) . . ?
C51 Cr3 Cr2 178.7(2) . . ?
N9 Cr3 Cl2 95.4(8) . . ?
N12 Cr3 Cl2 88.5(9) . . ?
N6 Cr3 Cl2 104.2(9) . . ?
N3 Cr3 Cl2 97.1(8) . . ?
C51 Cr3 Cl2 9.3(9) . . ?
Cr2 Cr3 Cl2 172.1(9) . . ?
N9 Cr3 Cr1 83.53(12) . . ?
N12 Cr3 Cr1 83.83(13) . . ?
N6 Cr3 Cr1 83.46(12) . . ?
N3 Cr3 Cr1 84.01(12) . . ?
C51 Cr3 Cr1 178.5(2) . . ?
Cr2 Cr3 Cr1 0.24(3) . . ?
Cl2 Cr3 Cr1 172.3(9) . . ?
C5 N1 C1 119.4(5) . . ?
C5 N1 Cr1 122.2(4) . . ?
C1 N1 Cr1 118.4(4) . . ?
C6 N2 C5 122.8(5) . . ?
C6 N2 Cr2 118.6(4) . . ?
C5 N2 Cr2 118.6(3) . . ?
C10 N3 C6 119.0(5) . . ?
C10 N3 Cr3 118.1(4) . . ?
C6 N3 Cr3 122.7(4) . . ?
C11 N4 C15 118.6(5) . . ?
C11 N4 Cr1 119.1(4) . . ?
C15 N4 Cr1 122.2(4) . . ?
C16 N5 C15 123.2(5) . . ?
C16 N5 Cr2 118.8(4) . . ?
C15 N5 Cr2 117.9(4) . . ?
C20 N6 C16 118.6(5) . . ?
C20 N6 Cr3 117.9(4) . . ?
C16 N6 Cr3 123.4(4) . . ?
C21 N7 C25 119.7(5) . . ?
C21 N7 Cr1 117.5(4) . . ?
C25 N7 Cr1 122.7(4) . . ?
C25 N8 C26 123.6(5) . . ?
C25 N8 Cr2 118.6(4) . . ?
C26 N8 Cr2 117.7(4) . . ?
C30 N9 C26 118.1(5) . . ?
C30 N9 Cr3 118.0(4) . . ?
C26 N9 Cr3 123.8(4) . . ?
C31 N10 C35 118.9(5) . . ?
C31 N10 Cr1 117.7(4) . . ?
C35 N10 Cr1 123.3(4) . . ?
C36 N11 C35 123.4(5) . . ?
C36 N11 Cr2 118.9(4) . . ?
C35 N11 Cr2 117.6(4) . . ?
C36 N12 C40 117.9(6) . . ?
C36 N12 Cr3 123.5(4) . . ?
C40 N12 Cr3 118.6(5) . . ?
H1 C1 N1 114(3) . . ?
H1 C1 C2 122(3) . . ?
N1 C1 C2 123.7(6) . . ?
H2 C2 C1 121(3) . . ?
H2 C2 C3 120(3) . . ?
C1 C2 C3 118.5(6) . . ?
H3 C3 C4 125(4) . . ?
H3 C3 C2 115(4) . . ?
C4 C3 C2 119.9(6) . . ?
H4 C4 C3 123(4) . . ?
H4 C4 C5 117(4) . . ?
C3 C4 C5 120.3(6) . . ?
N1 C5 N2 116.4(5) . . ?
N1 C5 C4 118.2(5) . . ?
N2 C5 C4 125.3(5) . . ?
N2 C6 N3 115.6(5) . . ?
N2 C6 C7 125.5(5) . . ?
N3 C6 C7 118.8(5) . . ?
H7 C7 C8 120(4) . . ?
H7 C7 C6 119(4) . . ?
C8 C7 C6 120.7(6) . . ?
H8 C8 C7 123(5) . . ?
H8 C8 C9 117(5) . . ?
C7 C8 C9 119.5(7) . . ?
H9 C9 C10 109(4) . . ?
H9 C9 C8 132(4) . . ?
C10 C9 C8 118.6(6) . . ?
H10 C10 N3 117(3) . . ?
H10 C10 C9 120(3) . . ?
N3 C10 C9 123.4(6) . . ?
H11 C11 N4 110(4) . . ?
H11 C11 C12 126(4) . . ?
N4 C11 C12 124.6(6) . . ?
H12 C12 C11 118(3) . . ?
H12 C12 C13 125(3) . . ?
C11 C12 C13 117.3(6) . . ?
H13 C13 C14 112(6) . . ?
H13 C13 C12 127(6) . . ?
C14 C13 C12 120.5(7) . . ?
H14 C14 C13 124(3) . . ?
H14 C14 C15 116(3) . . ?
C13 C14 C15 120.0(7) . . ?
N4 C15 N5 115.9(5) . . ?
N4 C15 C14 119.1(5) . . ?
N5 C15 C14 124.9(5) . . ?
N6 C16 N5 115.0(5) . . ?
N6 C16 C17 119.4(5) . . ?
N5 C16 C17 125.5(5) . . ?
H17 C17 C18 127(4) . . ?
H17 C17 C16 112(4) . . ?
C18 C17 C16 120.7(7) . . ?
H18 C18 C17 126(6) . . ?
H18 C18 C19 114(6) . . ?
C17 C18 C19 119.7(8) . . ?
H19 C19 C20 113(5) . . ?
H19 C19 C18 129(5) . . ?
C20 C19 C18 118.6(7) . . ?
H20 C20 N6 117(3) . . ?
H20 C20 C19 119(3) . . ?
N6 C20 C19 123.1(7) . . ?
H21 C21 N7 117(3) . . ?
H21 C21 C22 120(3) . . ?
N7 C21 C22 122.6(6) . . ?
H22 C22 C21 114(4) . . ?
H22 C22 C23 128(4) . . ?
C21 C22 C23 118.8(7) . . ?
H23 C23 C24 123(6) . . ?
H23 C23 C22 116(6) . . ?
C24 C23 C22 119.3(7) . . ?
H24 C24 C23 121(4) . . ?
H24 C24 C25 118(4) . . ?
C23 C24 C25 120.4(7) . . ?
N7 C25 N8 115.7(5) . . ?
N7 C25 C24 119.1(6) . . ?
N8 C25 C24 125.0(6) . . ?
N9 C26 N8 115.0(5) . . ?
N9 C26 C27 119.9(5) . . ?
N8 C26 C27 125.0(5) . . ?
H27 C27 C28 128(5) . . ?
H27 C27 C26 112(5) . . ?
C28 C27 C26 119.8(7) . . ?
H28 C28 C27 116(6) . . ?
H28 C28 C29 124(6) . . ?
C27 C28 C29 119.1(7) . . ?
H29 C29 C30 119(5) . . ?
H29 C29 C28 121(5) . . ?
C30 C29 C28 119.3(7) . . ?
H30 C30 N9 114(3) . . ?
H30 C30 C29 122(3) . . ?
N9 C30 C29 123.7(6) . . ?
H31 C31 N10 115(3) . . ?
H31 C31 C32 121(3) . . ?
N10 C31 C32 124.2(6) . . ?
H32 C32 C31 118(3) . . ?
H32 C32 C33 124(3) . . ?
C31 C32 C33 117.6(6) . . ?
H33 C33 C32 127(5) . . ?
H33 C33 C34 112(5) . . ?
C32 C33 C34 120.6(7) . . ?
H34 C34 C33 126(4) . . ?
H34 C34 C35 115(4) . . ?
C33 C34 C35 118.9(7) . . ?
N10 C35 N11 115.3(5) . . ?
N10 C35 C34 119.8(6) . . ?
N11 C35 C34 124.6(6) . . ?
N12 C36 N11 114.9(5) . . ?
N12 C36 C37 119.7(6) . . ?
N11 C36 C37 125.2(6) . . ?
H37 C37 C38 121(4) . . ?
H37 C37 C36 116(4) . . ?
C38 C37 C36 121.0(8) . . ?
H38 C38 C39 115(7) . . ?
H38 C38 C37 127(7) . . ?
C39 C38 C37 118.5(9) . . ?
H39 C39 C38 123(5) . . ?
H39 C39 C40 117(5) . . ?
C38 C39 C40 119.8(8) . . ?
H40 C40 C39 127(4) . . ?
H40 C40 N12 110(4) . . ?
C39 C40 N12 123.1(7) . . ?
C42 C41 Cr1 167.4(7) . . ?
C41 C42 C43 174.2(10) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 116.0(9) . . ?
C48 C43 C42 122.4(9) . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C44A C43A C48A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C52 C51 Cr3 175.1(7) . . ?
C51 C52 C53 176.9(8) . . ?
C54 C53 C58 116.0(7) . . ?
C54 C53 C52 122.9(7) . . ?
C58 C53 C52 121.1(6) . . ?
H54 C54 C55 123(5) . . ?
H54 C54 C53 115(5) . . ?
C55 C54 C53 122.2(9) . . ?
H55 C55 C54 125(6) . . ?
H55 C55 C56 113(6) . . ?
C54 C55 C56 121.7(9) . . ?
H56 C56 C55 122(6) . . ?
H56 C56 C57 119(6) . . ?
C55 C56 C57 118.8(8) . . ?
H57 C57 C58 117(6) . . ?
H57 C57 C56 125(6) . . ?
C58 C57 C56 117.4(9) . . ?
H58 C58 C57 121(4) . . ?
H58 C58 C53 115(4) . . ?
C57 C58 C53 123.7(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 2.132(4) . ?
Cr1 N4 2.137(5) . ?
Cr1 N1 2.142(5) . ?
Cr1 C41 2.311(8) . ?
Cr1 Cr2 2.4147(15) . ?
Cr1 Cl1 2.494(5) . ?
Cr1 Cr3 4.836(2) . ?
Cr2 N11 2.036(5) . ?
Cr2 N2 2.043(4) . ?
Cr2 N5 2.048(5) . ?
Cr2 N8 2.048(4) . ?
Cr2 Cr3 2.4214(15) . ?
Cr3 N9 2.130(5) . ?
Cr3 N12 2.135(5) . ?
Cr3 N6 2.137(5) . ?
Cr3 N3 2.143(5) . ?
Cr3 C51 2.300(7) . ?
Cr3 Cl2 2.497(5) . ?
N1 C5 1.354(7) . ?
N1 C1 1.357(7) . ?
N2 C6 1.358(7) . ?
N2 C5 1.373(7) . ?
N3 C10 1.349(7) . ?
N3 C6 1.368(7) . ?
N4 C11 1.349(7) . ?
N4 C15 1.368(7) . ?
N5 C16 1.369(7) . ?
N5 C15 1.369(7) . ?
N6 C20 1.360(8) . ?
N6 C16 1.366(7) . ?
N7 C21 1.351(7) . ?
N7 C25 1.356(7) . ?
N8 C25 1.376(7) . ?
N8 C26 1.383(7) . ?
N9 C30 1.341(8) . ?
N9 C26 1.369(7) . ?
N10 C31 1.346(7) . ?
N10 C35 1.372(7) . ?
N11 C36 1.374(7) . ?
N11 C35 1.381(7) . ?
N12 C36 1.355(8) . ?
N12 C40 1.372(8) . ?
C1 H1 0.91(5) . ?
C1 C2 1.368(9) . ?
C2 H2 0.94(5) . ?
C2 C3 1.378(9) . ?
C3 H3 0.89(7) . ?
C3 C4 1.361(9) . ?
C4 H4 0.88(7) . ?
C4 C5 1.454(8) . ?
C6 C7 1.419(8) . ?
C7 H7 0.93(6) . ?
C7 C8 1.364(9) . ?
C8 H8 0.90(7) . ?
C8 C9 1.377(10) . ?
C9 H9 0.99(6) . ?
C9 C10 1.370(9) . ?
C10 H10 0.93(5) . ?
C11 H11 0.90(5) . ?
C11 C12 1.376(9) . ?
C12 H12 1.06(6) . ?
C12 C13 1.379(10) . ?
C13 H13 0.82(8) . ?
C13 C14 1.374(10) . ?
C14 H14 0.96(5) . ?
C14 C15 1.424(9) . ?
C16 C17 1.419(9) . ?
C17 H17 0.92(6) . ?
C17 C18 1.356(10) . ?
C18 H18 0.89(8) . ?
C18 C19 1.383(11) . ?
C19 H19 0.91(7) . ?
C19 C20 1.377(10) . ?
C20 H20 1.04(6) . ?
C21 H21 1.00(6) . ?
C21 C22 1.378(9) . ?
C22 H22 0.92(6) . ?
C22 C23 1.385(10) . ?
C23 H23 0.93(9) . ?
C23 C24 1.368(10) . ?
C24 H24 0.96(6) . ?
C24 C25 1.423(9) . ?
C26 C27 1.412(9) . ?
C27 H27 0.84(7) . ?
C27 C28 1.366(10) . ?
C28 H28 0.96(9) . ?
C28 C29 1.378(11) . ?
C29 H29 0.76(6) . ?
C29 C30 1.354(10) . ?
C30 H30 0.90(4) . ?
C31 H31 0.90(5) . ?
C31 C32 1.363(9) . ?
C32 H32 1.00(6) . ?
C32 C33 1.386(11) . ?
C33 H33 0.85(7) . ?
C33 C34 1.389(10) . ?
C34 H34 1.08(8) . ?
C34 C35 1.409(9) . ?
C36 C37 1.405(9) . ?
C37 H37 0.98(7) . ?
C37 C38 1.377(11) . ?
C38 H38 0.95(12) . ?
C38 C39 1.360(13) . ?
C39 H39 0.86(7) . ?
C39 C40 1.361(11) . ?
C40 H40 0.91(6) . ?
C41 C42 1.111(10) . ?
C42 C43 1.522(12) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C51 C52 1.129(9) . ?
C52 C53 1.477(9) . ?
C53 C54 1.386(10) . ?
C53 C58 1.414(10) . ?
C54 H54 0.77(6) . ?
C54 C55 1.318(11) . ?
C55 H55 0.74(7) . ?
C55 C56 1.390(13) . ?
C56 H56 0.88(9) . ?
C56 C57 1.424(13) . ?
C57 H57 0.75(7) . ?
C57 C58 1.348(11) . ?
C58 H58 0.83(6) . ?
