#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309052.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_4309052
loop_
_publ_author_name
'Yuan-Zhu Zhang'
'Song Gao'
'Zhe-Ming Wang'
'Gang Su'
'Hao-Ling Sun'
'Feng Pan'
_publ_contact_author_address
;
State Key Lab of Rare Earth Materials Chemistry and Applications &
PKU-HKU Joint Lab on Rare Earth Materials and Bioinorganic Chemistry,
College of Chemistry and Molecular Engineering,
Peking University,
Beijing 100871,
China
;
_publ_contact_author_email       gaosong@pku.edu.cn
_publ_contact_author_fax         86-(10)-62751708
_publ_contact_author_name        'Prof. Song Gao'
_publ_contact_author_phone       86-(10)-62756320
_publ_section_title
;
Rational Synthesis and Magnetic Properties of a Family of Low-Dimensional
Heterometallic Cr-Mn Complexes Based on the Versatile Building Block
[Cr(2,2'-bipyridine)(CN)4]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4534
_journal_page_last               4545
_journal_paper_doi               10.1021/ic0484194
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H44 Cr2 Mn N16 O5'
_chemical_formula_weight         1083.93
_chemical_name_common            Trinuclear-Cr2Mn
_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                 104.8021(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3706(9)
_cell_length_b                   14.3757(4)
_cell_length_c                   17.0226(6)
_cell_measurement_reflns_used    63010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     5292.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.2617
_diffrn_reflns_av_sigmaI/netI    0.2329
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70111
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.2319
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0693P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3263
_reflns_number_total             8892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484194si20041117_040813_4.cif
_cod_data_source_block           3
_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_database_code               4309052
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
Mn1 Mn 0.25124(4) 0.00378(7) 0.73872(5) 0.0550(3) Uani 1 1 d . . .
Cr1 Cr 0.43275(5) -0.18271(7) 0.65059(6) 0.0560(3) Uani 1 1 d . . .
Cr2 Cr 0.09805(5) -0.25566(8) 0.80227(6) 0.0653(4) Uani 1 1 d . . .
O1 O -0.0491(3) -0.2403(5) 0.9530(3) 0.151(3) Uani 1 1 d . . .
O2 O 0.6703(4) -0.1514(6) 0.6594(5) 0.215(4) Uani 1 1 d . . .
O3 O 0.3074(5) -0.5433(6) 0.6950(5) 0.254(5) Uani 1 1 d . . .
O4 O 0.2069(8) 0.3581(9) 0.8104(9) 0.373(7) Uani 1 1 d . . .
O5 O 0.1636(8) -0.607(2) 0.6331(7) 0.608(19) Uani 1 1 d . . .
N1 N 0.5582(4) -0.2668(5) 0.6190(4) 0.113(3) Uani 1 1 d . . .
N2 N 0.3763(4) -0.3772(5) 0.6812(4) 0.103(2) Uani 1 1 d . . .
N3 N 0.4998(3) -0.1549(4) 0.8384(3) 0.0796(19) Uani 1 1 d . . .
N4 N 0.3166(3) -0.0846(4) 0.6955(3) 0.0613(17) Uani 1 1 d . . .
N5 N 0.3876(2) -0.1800(4) 0.5279(3) 0.0551(14) Uani 1 1 d . . .
N6 N 0.4555(2) -0.0523(3) 0.6170(3) 0.0547(14) Uani 1 1 d . . .
N7 N 0.2817(3) 0.1183(3) 0.6707(4) 0.0644(16) Uani 1 1 d . . .
N8 N 0.1800(2) 0.0196(4) 0.6188(3) 0.0595(15) Uani 1 1 d . . .
N9 N 0.2079(3) 0.0876(4) 0.8191(4) 0.0699(17) Uani 1 1 d . . .
N10 N 0.3205(2) 0.0148(4) 0.8602(3) 0.0627(15) Uani 1 1 d . . .
N11 N 0.2026(3) -0.1193(4) 0.7686(3) 0.0687(17) Uani 1 1 d . . .
N12 N 0.0226(4) -0.2365(5) 0.6169(4) 0.128(3) Uani 1 1 d . . .
N13 N 0.1686(4) -0.4301(6) 0.7611(6) 0.153(4) Uani 1 1 d . . .
N14 N -0.0091(3) -0.3802(5) 0.8427(4) 0.093(2) Uani 1 1 d . . .
N15 N 0.0602(3) -0.1404(4) 0.8429(4) 0.0701(17) Uani 1 1 d . . .
N16 N 0.1451(3) -0.2529(5) 0.9225(4) 0.0717(18) Uani 1 1 d . . .
C1 C 0.5122(4) -0.2397(5) 0.6301(4) 0.071(2) Uani 1 1 d . . .
C2 C 0.3985(4) -0.3074(5) 0.6703(4) 0.075(2) Uani 1 1 d . . .
C3 C 0.4766(3) -0.1675(4) 0.7708(4) 0.0588(19) Uani 1 1 d . . .
C4 C 0.3559(3) -0.1213(5) 0.6782(4) 0.0511(19) Uani 1 1 d . . .
C5 C 0.3565(3) -0.2513(5) 0.4844(4) 0.073(2) Uani 1 1 d . . .
H5 H 0.3568 -0.3085 0.5100 0.088 Uiso 1 1 calc R . .
C6 C 0.3246(3) -0.2440(6) 0.4048(4) 0.079(2) Uani 1 1 d . . .
H6 H 0.3042 -0.2948 0.3763 0.095 Uiso 1 1 calc R . .
C7 C 0.3240(3) -0.1594(7) 0.3687(4) 0.088(3) Uani 1 1 d . . .
H7 H 0.3019 -0.1511 0.3149 0.106 Uiso 1 1 calc R . .
C8 C 0.3559(3) -0.0863(5) 0.4115(4) 0.071(2) Uani 1 1 d . . .
H8 H 0.3556 -0.0286 0.3868 0.085 Uiso 1 1 calc R . .
C9 C 0.3879(3) -0.0982(5) 0.4898(4) 0.0530(18) Uani 1 1 d . . .
C10 C 0.4260(3) -0.0246(5) 0.5398(4) 0.0529(18) Uani 1 1 d . . .
C11 C 0.4336(3) 0.0622(5) 0.5120(4) 0.066(2) Uani 1 1 d . . .
H11 H 0.4130 0.0803 0.4596 0.080 Uiso 1 1 calc R . .
C12 C 0.4736(3) 0.1237(5) 0.5645(5) 0.072(2) Uani 1 1 d . . .
H12 H 0.4790 0.1837 0.5470 0.087 Uiso 1 1 calc R . .
C13 C 0.5040(3) 0.0971(6) 0.6396(5) 0.073(2) Uani 1 1 d . . .
H13 H 0.5315 0.1368 0.6741 0.088 Uiso 1 1 calc R . .
C14 C 0.4931(3) 0.0101(6) 0.6634(4) 0.070(2) Uani 1 1 d . . .
H14 H 0.5133 -0.0077 0.7160 0.084 Uiso 1 1 calc R . .
C15 C 0.3345(4) 0.1663(5) 0.6995(5) 0.087(2) Uani 1 1 d . . .
H15 H 0.3533 0.1653 0.7549 0.104 Uiso 1 1 calc R . .
C16 C 0.3615(4) 0.2173(5) 0.6480(8) 0.109(3) Uani 1 1 d . . .
H16 H 0.3977 0.2506 0.6689 0.131 Uiso 1 1 calc R . .
C17 C 0.3338(5) 0.2176(6) 0.5657(7) 0.109(3) Uani 1 1 d . . .
H17 H 0.3514 0.2510 0.5304 0.130 Uiso 1 1 calc R . .
C18 C 0.2819(5) 0.1700(6) 0.5373(6) 0.087(2) Uani 1 1 d . . .
H18 H 0.2635 0.1686 0.4817 0.105 Uiso 1 1 calc R . .
C19 C 0.2548(4) 0.1220(5) 0.5908(5) 0.068(2) Uani 1 1 d . . .
C20 C 0.1952(3) 0.0718(5) 0.5632(4) 0.065(2) Uani 1 1 d . . .
C21 C 0.1586(5) 0.0775(5) 0.4840(5) 0.100(3) Uani 1 1 d . . .
H21 H 0.1709 0.1133 0.4454 0.120 Uiso 1 1 calc R . .
C22 C 0.1030(4) 0.0285(6) 0.4638(6) 0.099(3) Uani 1 1 d . . .
H22 H 0.0775 0.0312 0.4113 0.119 Uiso 1 1 calc R . .
C23 C 0.0867(4) -0.0232(6) 0.5216(5) 0.091(3) Uani 1 1 d . . .
H23 H 0.0498 -0.0563 0.5093 0.110 Uiso 1 1 calc R . .
C24 C 0.1252(3) -0.0260(5) 0.5980(4) 0.075(2) Uani 1 1 d . . .
H24 H 0.1133 -0.0608 0.6376 0.090 Uiso 1 1 calc R . .
C25 C 0.1525(4) 0.1261(6) 0.7946(5) 0.091(3) Uani 1 1 d . . .
H25 H 0.1329 0.1251 0.7394 0.109 Uiso 1 1 calc R . .
C26 C 0.1226(4) 0.1676(6) 0.8467(6) 0.103(3) Uani 1 1 d . . .
H26 H 0.0839 0.1947 0.8269 0.124 Uiso 1 1 calc R . .
C27 C 0.1501(4) 0.1682(6) 0.9260(6) 0.106(3) Uani 1 1 d . . .
H27 H 0.1307 0.1960 0.9622 0.127 Uiso 1 1 calc R . .
C28 C 0.2071(5) 0.1277(6) 0.9542(5) 0.091(3) Uani 1 1 d . . .
H28 H 0.2260 0.1263 1.0096 0.109 Uiso 1 1 calc R . .
C29 C 0.2365(4) 0.0886(5) 0.8993(5) 0.071(2) Uani 1 1 d . . .
C30 C 0.2996(3) 0.0480(5) 0.9217(4) 0.0633(19) Uani 1 1 d . . .
C31 C 0.3370(4) 0.0456(5) 1.0028(4) 0.086(3) Uani 1 1 d . . .
H31 H 0.3221 0.0677 1.0455 0.104 Uiso 1 1 calc R . .
C32 C 0.3961(4) 0.0095(6) 1.0168(5) 0.093(3) Uani 1 1 d . . .
H32 H 0.4215 0.0077 1.0694 0.111 Uiso 1 1 calc R . .
C33 C 0.4169(3) -0.0226(5) 0.9549(5) 0.085(2) Uani 1 1 d . . .
H33 H 0.4567 -0.0467 0.9636 0.102 Uiso 1 1 calc R . .
C34 C 0.3777(3) -0.0191(5) 0.8777(4) 0.076(2) Uani 1 1 d . . .
H34 H 0.3924 -0.0420 0.8350 0.092 Uiso 1 1 calc R . .
C35 C 0.1665(3) -0.1699(5) 0.7801(4) 0.061(2) Uani 1 1 d . . .
C36 C 0.0496(3) -0.2435(6) 0.6835(5) 0.086(2) Uani 1 1 d . . .
C37 C 0.1427(4) -0.3676(6) 0.7741(6) 0.093(3) Uani 1 1 d . . .
C38 C 0.0292(3) -0.3367(5) 0.8266(4) 0.071(2) Uani 1 1 d . . .
C39 C 0.0152(4) -0.0870(7) 0.7970(6) 0.108(3) Uani 1 1 d . . .
H39 H -0.0027 -0.1032 0.7433 0.129 Uiso 1 1 calc R . .
C40 C -0.0051(5) -0.0062(9) 0.8303(9) 0.139(5) Uani 1 1 d . . .
H40 H -0.0366 0.0308 0.7996 0.167 Uiso 1 1 calc R . .
C41 C 0.0238(8) 0.0154(10) 0.9104(11) 0.168(6) Uani 1 1 d . . .
H41 H 0.0111 0.0673 0.9345 0.202 Uiso 1 1 calc R . .
C42 C 0.0699(6) -0.0377(9) 0.9535(8) 0.137(4) Uani 1 1 d . . .
H42 H 0.0901 -0.0210 1.0064 0.164 Uiso 1 1 calc R . .
C43 C 0.0872(4) -0.1157(7) 0.9203(5) 0.080(2) Uani 1 1 d . . .
C44 C 0.1345(4) -0.1805(7) 0.9650(5) 0.083(3) Uani 1 1 d . . .
C45 C 0.1681(5) -0.1700(9) 1.0469(6) 0.143(4) Uani 1 1 d . . .
H45 H 0.1612 -0.1193 1.0773 0.171 Uiso 1 1 calc R . .
C46 C 0.2125(7) -0.2381(12) 1.0817(8) 0.161(7) Uani 1 1 d . . .
H46 H 0.2364 -0.2328 1.1349 0.193 Uiso 1 1 calc R . .
C47 C 0.2185(5) -0.3083(10) 1.0367(8) 0.146(6) Uani 1 1 d . . .
H47 H 0.2460 -0.3553 1.0595 0.175 Uiso 1 1 calc R . .
C48 C 0.1867(3) -0.3162(6) 0.9585(5) 0.097(3) Uani 1 1 d . . .
H48 H 0.1940 -0.3673 0.9287 0.116 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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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 Mn1 N11 91.3(2) . . ?
N4 Mn1 N7 86.3(2) . . ?
N11 Mn1 N7 162.2(2) . . ?
N4 Mn1 N9 161.9(2) . . ?
N11 Mn1 N9 88.5(2) . . ?
N7 Mn1 N9 99.2(2) . . ?
N4 Mn1 N10 89.3(2) . . ?
N11 Mn1 N10 96.26(19) . . ?
N7 Mn1 N10 101.3(2) . . ?
N9 Mn1 N10 72.7(2) . . ?
N4 Mn1 N8 97.54(18) . . ?
N11 Mn1 N8 90.8(2) . . ?
N7 Mn1 N8 72.1(2) . . ?
N9 Mn1 N8 100.6(2) . . ?
N10 Mn1 N8 170.1(2) . . ?
C2 Cr1 C3 92.0(3) . . ?
C2 Cr1 N6 171.3(2) . . ?
C3 Cr1 N6 95.2(2) . . ?
C2 Cr1 C1 93.2(3) . . ?
C3 Cr1 C1 89.9(3) . . ?
N6 Cr1 C1 91.7(3) . . ?
C2 Cr1 N5 94.4(3) . . ?
C3 Cr1 N5 172.8(2) . . ?
N6 Cr1 N5 78.2(2) . . ?
C1 Cr1 N5 93.2(2) . . ?
C2 Cr1 C4 88.2(3) . . ?
C3 Cr1 C4 86.6(2) . . ?
N6 Cr1 C4 87.4(2) . . ?
C1 Cr1 C4 176.3(2) . . ?
N5 Cr1 C4 90.1(2) . . ?
C37 Cr2 C36 90.2(4) . . ?
C37 Cr2 N16 95.4(3) . . ?
C36 Cr2 N16 173.9(3) . . ?
C37 Cr2 C38 92.2(3) . . ?
C36 Cr2 C38 90.7(3) . . ?
N16 Cr2 C38 91.7(2) . . ?
C37 Cr2 N15 173.6(3) . . ?
C36 Cr2 N15 95.9(3) . . ?
N16 Cr2 N15 78.4(3) . . ?
C38 Cr2 N15 89.7(3) . . ?
C37 Cr2 C35 89.8(3) . . ?
C36 Cr2 C35 89.9(3) . . ?
N16 Cr2 C35 87.5(2) . . ?
C38 Cr2 C35 177.9(3) . . ?
N15 Cr2 C35 88.2(2) . . ?
C4 N4 Mn1 170.6(6) . . ?
C9 N5 C5 117.8(5) . . ?
C9 N5 Cr1 116.2(4) . . ?
C5 N5 Cr1 126.0(5) . . ?
C14 N6 C10 116.6(6) . . ?
C14 N6 Cr1 127.4(5) . . ?
C10 N6 Cr1 115.9(4) . . ?
C19 N7 C15 118.3(7) . . ?
C19 N7 Mn1 116.2(5) . . ?
C15 N7 Mn1 123.2(5) . . ?
C20 N8 C24 118.0(6) . . ?
C20 N8 Mn1 117.1(5) . . ?
C24 N8 Mn1 124.7(5) . . ?
C25 N9 C29 118.6(7) . . ?
C25 N9 Mn1 123.6(5) . . ?
C29 N9 Mn1 117.3(5) . . ?
C34 N10 C30 117.6(6) . . ?
C34 N10 Mn1 125.2(5) . . ?
C30 N10 Mn1 116.6(5) . . ?
C35 N11 Mn1 164.8(6) . . ?
C39 N15 C43 119.8(8) . . ?
C39 N15 Cr2 125.2(7) . . ?
C43 N15 Cr2 114.8(6) . . ?
C44 N16 C48 119.2(7) . . ?
C44 N16 Cr2 116.3(5) . . ?
C48 N16 Cr2 124.5(7) . . ?
N1 C1 Cr1 176.2(8) . . ?
N2 C2 Cr1 177.0(8) . . ?
N3 C3 Cr1 176.7(6) . . ?
N4 C4 Cr1 176.2(6) . . ?
N5 C5 C6 123.5(7) . . ?
N5 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N5 C9 C8 121.3(6) . . ?
N5 C9 C10 114.8(5) . . ?
C8 C9 C10 123.9(7) . . ?
C11 C10 N6 121.8(6) . . ?
C11 C10 C9 124.0(6) . . ?
N6 C10 C9 114.2(6) . . ?
C10 C11 C12 118.2(6) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 117.5(7) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
N6 C14 C13 125.1(6) . . ?
N6 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
N7 C15 C16 121.4(8) . . ?
N7 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.1(8) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 119.4(10) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.1(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N7 C19 C18 121.6(7) . . ?
N7 C19 C20 115.8(7) . . ?
C18 C19 C20 122.6(8) . . ?
N8 C20 C21 122.3(7) . . ?
N8 C20 C19 115.2(6) . . ?
C21 C20 C19 122.5(8) . . ?
C20 C21 C22 118.5(8) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N8 C24 C23 122.8(7) . . ?
N8 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N9 C25 C26 123.3(8) . . ?
N9 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 118.7(8) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 119.9(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.5(8) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N9 C29 C28 120.0(7) . . ?
N9 C29 C30 115.5(7) . . ?
C28 C29 C30 124.5(8) . . ?
N10 C30 C31 121.0(7) . . ?
N10 C30 C29 115.9(6) . . ?
C31 C30 C29 123.1(7) . . ?
C32 C31 C30 118.5(8) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 118.2(8) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
N10 C34 C33 124.5(7) . . ?
N10 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
N11 C35 Cr2 176.8(7) . . ?
N12 C36 Cr2 179.7(8) . . ?
N13 C37 Cr2 177.7(10) . . ?
N14 C38 Cr2 177.5(8) . . ?
N15 C39 C40 120.3(9) . . ?
N15 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 117.4(12) . . ?
C41 C40 H40 121.3 . . ?
C39 C40 H40 121.3 . . ?
C42 C41 C40 120.7(15) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.3(13) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
N15 C43 C42 121.4(9) . . ?
N15 C43 C44 115.0(8) . . ?
C42 C43 C44 123.6(10) . . ?
N16 C44 C45 119.9(10) . . ?
N16 C44 C43 115.0(7) . . ?
C45 C44 C43 125.1(11) . . ?
C46 C45 C44 118.7(12) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C47 C46 C45 117.4(13) . . ?
C47 C46 H46 121.3 . . ?
C45 C46 H46 121.3 . . ?
C46 C47 C48 122.9(15) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
N16 C48 C47 121.8(10) . . ?
N16 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
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
Mn1 N4 2.200(6) . ?
Mn1 N11 2.203(6) . ?
Mn1 N7 2.219(6) . ?
Mn1 N9 2.224(6) . ?
Mn1 N10 2.251(5) . ?
Mn1 N8 2.257(5) . ?
Cr1 C2 2.012(8) . ?
Cr1 C3 2.042(7) . ?
Cr1 N6 2.062(5) . ?
Cr1 C1 2.066(9) . ?
Cr1 N5 2.076(5) . ?
Cr1 C4 2.090(8) . ?
Cr2 C37 2.016(9) . ?
Cr2 C36 2.043(7) . ?
Cr2 N16 2.049(6) . ?
Cr2 C38 2.057(8) . ?
Cr2 N15 2.059(6) . ?
Cr2 C35 2.075(8) . ?
N1 C1 1.161(8) . ?
N2 C2 1.154(8) . ?
N3 C3 1.149(6) . ?
N4 C4 1.128(7) . ?
N5 C9 1.344(7) . ?
N5 C5 1.348(7) . ?
N6 C14 1.340(7) . ?
N6 C10 1.370(7) . ?
N7 C19 1.341(8) . ?
N7 C15 1.346(8) . ?
N8 C20 1.318(8) . ?
N8 C24 1.355(8) . ?
N9 C25 1.322(8) . ?
N9 C29 1.351(8) . ?
N10 C34 1.330(8) . ?
N10 C30 1.340(8) . ?
N11 C35 1.140(7) . ?
N12 C36 1.145(7) . ?
N13 C37 1.121(9) . ?
N14 C38 1.149(8) . ?
N15 C39 1.346(9) . ?
N15 C43 1.349(8) . ?
N16 C44 1.322(9) . ?
N16 C48 1.334(8) . ?
C5 C6 1.365(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.361(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.483(8) . ?
C10 C11 1.361(8) . ?
C11 C12 1.404(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.342(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.355(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.393(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.329(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.484(9) . ?
C20 C21 1.390(9) . ?
C21 C22 1.393(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.376(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.333(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.485(9) . ?
C30 C31 1.419(8) . ?
C31 C32 1.384(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.338(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C39 C40 1.416(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.341(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.355(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.469(11) . ?
C44 C45 1.413(11) . ?
C45 C46 1.412(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.293(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.344(12) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
