#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/44/2014415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014415
loop_
_publ_author_name
'Bortoluzzi, Adailton J.'
'Neves, Ademir'
'Couto, Ricardo A. A.'
'Peralta, Rosely A.'
_publ_section_title
;
 A mixed-valence diacetate-bridged MnII--MnIII complex
 incorporating a bridging phenolate ligand
;
_journal_coeditor_code           TA1508
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m27
_journal_page_last               m29
_journal_paper_doi               10.1107/S0108270105039910
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn2 (C42 H49 N5 O2) (C2 H3 O2)2] (C24 H20 B)'
_chemical_formula_moiety         'C46 H55 Mn2 N5 O6 + , C24 H20 B -'
_chemical_formula_sum            'C70 H75 B Mn2 N5 O6'
_chemical_formula_weight         1203.04
_chemical_name_systematic
;
di-μ-acetato-μ-{2-[N,N-bis(2-pyridylmethyl)aminomethyl]-6-[N-(3,5-di-tert-
butyl-2-oxidobenzyl)-N-(2-pyridylmethylamino)amino]-4-
methylphenolato}dimanganese(II,III) tetraphenylborate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.492(3)
_cell_length_b                   16.804(3)
_cell_length_c                   24.519(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.22
_cell_measurement_theta_min      9.85
_cell_volume                     6422(2)
_computing_cell_refinement       'SET4 in CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(North et al.,  1968) and PLATON (Spek, 2003)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11223
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.058P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                4980
_reflns_number_total             11223
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1508.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014415
_cod_database_fobs_code          2014415
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.27664(4) 0.61150(4) 0.20730(2) 0.05025(19) Uani d . 1 . . Mn
Mn2 0.30020(4) 0.52920(3) 0.08379(2) 0.04344(17) Uani d . 1 . . Mn
N1 0.41081(19) 0.64542(18) 0.27223(12) 0.0486(8) Uani d . 1 . . N
C2 0.4785(2) 0.6233(2) 0.24811(17) 0.0590(11) Uani d . 1 . . C
H2A 0.4740 0.5669 0.2391 0.071 Uiso calc R 1 . . H
H2B 0.5341 0.6325 0.2769 0.071 Uiso calc R 1 . . H
C3 0.3163(2) 0.6943(2) 0.04364(15) 0.0478(10) Uani d . 1 . . C
H3A 0.3179 0.7315 0.0138 0.057 Uiso calc R 1 . . H
H3B 0.2661 0.7064 0.0545 0.057 Uiso calc R 1 . . H
N4 0.30862(18) 0.61064(17) 0.01991(12) 0.0430(8) Uani d . 1 . . N
O1 0.34056(15) 0.60673(14) 0.14322(9) 0.0445(6) Uani d . 1 . . O
C11 0.4731(2) 0.6697(2) 0.19422(17) 0.0492(10) Uani d . 1 . . C
C12 0.4024(2) 0.6607(2) 0.14401(16) 0.0442(9) Uani d . 1 . . C
C13 0.3952(2) 0.7049(2) 0.09510(16) 0.0452(10) Uani d . 1 . . C
C14 0.4607(3) 0.7569(2) 0.09551(18) 0.0555(11) Uani d . 1 . . C
H14 0.4553 0.7870 0.0627 0.067 Uiso calc R 1 . . H
C15 0.5333(3) 0.7654(3) 0.1428(2) 0.0642(12) Uani d . 1 . . C
C16 0.5371(3) 0.7226(3) 0.19229(19) 0.0647(12) Uani d . 1 . . C
H16 0.5843 0.7297 0.2254 0.078 Uiso calc R 1 . . H
C17 0.6070(3) 0.8189(3) 0.1413(2) 0.1016(18) Uani d . 1 . . C
H17A 0.6520 0.8167 0.1780 0.152 Uiso calc R 1 . . H
H17B 0.5869 0.8727 0.1336 0.152 Uiso calc R 1 . . H
H17C 0.6288 0.8011 0.1116 0.152 Uiso calc R 1 . . H
C20 0.4121(3) 0.7313(2) 0.28530(17) 0.0638(12) Uani d . 1 . . C
H20A 0.4704 0.7507 0.2945 0.077 Uiso calc R 1 . . H
H20B 0.3950 0.7385 0.3193 0.077 Uiso calc R 1 . . H
C21 0.3543(3) 0.7808(3) 0.23678(19) 0.0604(12) Uani d . 1 . . C
N22 0.2855(2) 0.7453(2) 0.20084(15) 0.0588(9) Uani d . 1 . . N
C23 0.2324(3) 0.7893(3) 0.1579(2) 0.0789(14) Uani d . 1 . . C
H23 0.1846 0.7644 0.1324 0.095 Uiso calc R 1 . . H
C24 0.2444(5) 0.8669(4) 0.1499(3) 0.108(2) Uani d . 1 . . C
H24 0.2063 0.8945 0.1193 0.130 Uiso calc R 1 . . H
C25 0.3128(5) 0.9041(4) 0.1871(3) 0.122(2) Uani d . 1 . . C
H25 0.3213 0.9582 0.1830 0.146 Uiso calc R 1 . . H
C26 0.3703(4) 0.8612(3) 0.2314(2) 0.0954(17) Uani d . 1 . . C
H26 0.4184 0.8857 0.2569 0.114 Uiso calc R 1 . . H
C30 0.4161(3) 0.5980(2) 0.32449(16) 0.0617(12) Uani d . 1 . . C
H30A 0.4642 0.6164 0.3568 0.074 Uiso calc R 1 . . H
H30B 0.4259 0.5425 0.3177 0.074 Uiso calc R 1 . . H
C31 0.3348(3) 0.6055(2) 0.33916(17) 0.0530(10) Uani d . 1 . . C
N32 0.2630(2) 0.61887(19) 0.29499(13) 0.0550(9) Uani d . 1 . . N
C33 0.1891(3) 0.6267(2) 0.30575(19) 0.0668(13) Uani d . 1 . . C
H33 0.1394 0.6370 0.2750 0.080 Uiso calc R 1 . . H
C34 0.1832(3) 0.6202(3) 0.3603(2) 0.0748(14) Uani d . 1 . . C
H34 0.1308 0.6266 0.3665 0.090 Uiso calc R 1 . . H
C35 0.2551(4) 0.6044(3) 0.4046(2) 0.0787(15) Uani d . 1 . . C
H35 0.2523 0.5981 0.4416 0.094 Uiso calc R 1 . . H
C36 0.3330(3) 0.5975(3) 0.39530(18) 0.0706(13) Uani d . 1 . . C
H36 0.3831 0.5876 0.4258 0.085 Uiso calc R 1 . . H
C40 0.3845(2) 0.5914(2) 0.00161(15) 0.0498(10) Uani d . 1 . . C
H40A 0.3687 0.5506 -0.0280 0.060 Uiso calc R 1 . . H
H40B 0.4012 0.6386 -0.0150 0.060 Uiso calc R 1 . . H
C41 0.4593(3) 0.5630(2) 0.05101(16) 0.0477(10) Uani d . 1 . . C
N42 0.4397(2) 0.51509(19) 0.08852(14) 0.0519(8) Uani d . 1 . . N
C43 0.5046(3) 0.4856(3) 0.13242(19) 0.0666(12) Uani d . 1 . . C
H43 0.4917 0.4517 0.1585 0.080 Uiso calc R 1 . . H
C44 0.5889(3) 0.5030(3) 0.1407(2) 0.0782(14) Uani d . 1 . . C
H44 0.6322 0.4812 0.1716 0.094 Uiso calc R 1 . . H
C45 0.6082(3) 0.5524(3) 0.1033(2) 0.0733(14) Uani d . 1 . . C
H45 0.6649 0.5660 0.1087 0.088 Uiso calc R 1 . . H
C46 0.5431(3) 0.5825(3) 0.05712(19) 0.0652(12) Uani d . 1 . . C
H46 0.5555 0.6155 0.0304 0.078 Uiso calc R 1 . . H
O50 0.26581(17) 0.45307(14) 0.02796(10) 0.0596(8) Uani d . 1 . . O
C50 0.2279(2) 0.6053(2) -0.03157(15) 0.0499(10) Uani d . 1 . . C
H50A 0.1794 0.6189 -0.0193 0.060 Uiso calc R 1 . . H
H50B 0.2310 0.6447 -0.0597 0.060 Uiso calc R 1 . . H
C51 0.2117(2) 0.5256(2) -0.06032(16) 0.0447(9) Uani d . 1 . . C
C52 0.2265(2) 0.4547(2) -0.02938(15) 0.0445(10) Uani d . 1 . . C
C53 0.2032(2) 0.3805(2) -0.05751(17) 0.0493(10) Uani d . 1 . . C
C54 0.1673(2) 0.3819(2) -0.11706(17) 0.0540(11) Uani d . 1 . . C
H54 0.1514 0.3337 -0.1362 0.065 Uiso calc R 1 . . H
C55 0.1536(2) 0.4512(3) -0.15000(16) 0.0542(11) Uani d . 1 . . C
C56 0.1754(2) 0.5229(3) -0.12065(16) 0.0537(11) Uani d . 1 . . C
H56 0.1657 0.5703 -0.1415 0.064 Uiso calc R 1 . . H
C531 0.2167(3) 0.3027(2) -0.02298(17) 0.0572(11) Uani d . 1 . . C
C532 0.3132(3) 0.2881(2) 0.00730(19) 0.0761(14) Uani d . 1 . . C
H53A 0.3211 0.2394 0.0288 0.114 Uiso calc R 1 . . H
H53B 0.3371 0.3315 0.0331 0.114 Uiso calc R 1 . . H
H53C 0.3417 0.2845 -0.0211 0.114 Uiso calc R 1 . . H
C533 0.1717(3) 0.3068(3) 0.02343(19) 0.0810(14) Uani d . 1 . . C
H53D 0.1807 0.2578 0.0446 0.121 Uiso calc R 1 . . H
H53E 0.1114 0.3153 0.0050 0.121 Uiso calc R 1 . . H
H53F 0.1953 0.3500 0.0494 0.121 Uiso calc R 1 . . H
C534 0.1814(3) 0.2304(3) -0.06184(19) 0.0895(15) Uani d . 1 . . C
H53G 0.1909 0.1831 -0.0387 0.134 Uiso calc R 1 . . H
H53H 0.2102 0.2258 -0.0900 0.134 Uiso calc R 1 . . H
H53I 0.1210 0.2373 -0.0811 0.134 Uiso calc R 1 . . H
C551 0.1147(3) 0.4477(3) -0.21623(19) 0.0791(15) Uani d D 1 . . C
C552 0.1726(7) 0.3937(6) -0.2386(4) 0.123(4) Uani d PDU 0.70 . . C
H55A 0.2282 0.4183 -0.2271 0.184 Uiso d PR 0.70 . . H
H55B 0.1488 0.3934 -0.2800 0.184 Uiso d PR 0.70 . . H
H55C 0.1780 0.3400 -0.2245 0.184 Uiso d PR 0.70 . . H
C52' 0.0803(17) 0.3659(12) -0.2373(11) 0.151(11) Uani d PDU 0.30 . . C
H52A 0.1265 0.3324 -0.2390 0.226 Uiso calc PR 0.30 . . H
H52B 0.0384 0.3701 -0.2751 0.226 Uiso calc PR 0.30 . . H
H52C 0.0541 0.3432 -0.2112 0.226 Uiso calc PR 0.30 . . H
C553 0.1150(7) 0.5291(5) -0.2453(3) 0.106(3) Uani d PDU 0.70 . . C
H55D 0.1693 0.5562 -0.2336 0.159 Uiso d PR 0.70 . . H
H55E 0.0741 0.5599 -0.2341 0.159 Uiso d PR 0.70 . . H
H55F 0.0952 0.5226 -0.2865 0.159 Uiso d PR 0.70 . . H
C53' 0.1783(11) 0.4601(18) -0.2457(8) 0.156(13) Uani d PDU 0.30 . . C
H53J 0.2275 0.4870 -0.2202 0.234 Uiso calc PR 0.30 . . H
H53K 0.1535 0.4919 -0.2796 0.234 Uiso calc PR 0.30 . . H
H53L 0.1955 0.4096 -0.2566 0.234 Uiso calc PR 0.30 . . H
C554 0.0284(6) 0.4089(10) -0.2334(4) 0.172(7) Uani d PDU 0.70 . . C
H55G -0.0119 0.4358 -0.2192 0.258 Uiso d PR 0.70 . . H
H55H 0.0361 0.3553 -0.2192 0.258 Uiso d PR 0.70 . . H
H55I 0.0072 0.4082 -0.2749 0.258 Uiso d PR 0.70 . . H
C54' 0.0331(14) 0.4992(15) -0.2303(8) 0.130(9) Uani d PDU 0.30 . . C
H54A 0.0488 0.5544 -0.2259 0.195 Uiso calc PR 0.30 . . H
H54B 0.0022 0.4859 -0.2045 0.195 Uiso calc PR 0.30 . . H
H54C -0.0027 0.4894 -0.2693 0.195 Uiso calc PR 0.30 . . H
O61 0.15018(18) 0.6007(2) 0.15520(14) 0.0888(11) Uani d . 1 . . O
O62 0.17113(17) 0.55955(18) 0.07484(12) 0.0728(9) Uani d . 1 . . O
C63 0.1258(3) 0.5770(3) 0.1042(2) 0.0711(14) Uani d . 1 . . C
C64 0.0301(3) 0.5663(5) 0.0764(2) 0.166(3) Uani d . 1 . . C
H64A 0.0015 0.5817 0.1031 0.249 Uiso calc R 1 . . H
H64B 0.0178 0.5115 0.0659 0.249 Uiso calc R 1 . . H
H64C 0.0102 0.5989 0.0424 0.249 Uiso calc R 1 . . H
O71 0.3040(2) 0.48752(18) 0.22284(12) 0.0734(9) Uani d . 1 . . O
O72 0.31458(18) 0.44148(15) 0.14036(11) 0.0631(8) Uani d . 1 . . O
C73 0.3159(3) 0.4345(3) 0.19154(19) 0.0527(11) Uani d . 1 . . C
C74 0.3335(3) 0.3508(3) 0.21483(19) 0.0885(16) Uani d . 1 . . C
H74A 0.3413 0.3165 0.1856 0.133 Uiso calc PR 0.50 . . H
H74B 0.2859 0.3322 0.2257 0.133 Uiso calc PR 0.50 . . H
H74C 0.3846 0.3504 0.2480 0.133 Uiso calc PR 0.50 . . H
H74D 0.3332 0.3496 0.2539 0.133 Uiso calc PR 0.50 . . H
H74E 0.3886 0.3339 0.2138 0.133 Uiso calc PR 0.50 . . H
H74F 0.2900 0.3157 0.1916 0.133 Uiso calc PR 0.50 . . H
B1 0.2225(3) 0.9234(3) -0.0696(2) 0.0544(13) Uani d . 1 . . B
C81 0.2997(2) 0.9689(2) -0.01888(16) 0.0475(10) Uani d . 1 . . C
C82 0.3369(3) 0.9339(2) 0.03574(17) 0.0565(11) Uani d . 1 . . C
H82 0.3122 0.8880 0.0445 0.068 Uiso calc R 1 . . H
C83 0.4093(3) 0.9651(3) 0.07730(18) 0.0655(12) Uani d . 1 . . C
H83 0.4317 0.9397 0.1128 0.079 Uiso calc R 1 . . H
C84 0.4476(3) 1.0327(3) 0.0665(2) 0.0663(12) Uani d . 1 . . C
H84 0.4969 1.0527 0.0937 0.080 Uiso calc R 1 . . H
C85 0.4121(3) 1.0700(3) 0.0149(2) 0.0659(12) Uani d . 1 . . C
H85 0.4366 1.1167 0.0074 0.079 Uiso calc R 1 . . H
C86 0.3393(2) 1.0392(2) -0.02690(17) 0.0568(11) Uani d . 1 . . C
H86 0.3163 1.0668 -0.0614 0.068 Uiso calc R 1 . . H
C91 0.2678(3) 0.8541(2) -0.09741(17) 0.0570(11) Uani d . 1 . . C
C92 0.2203(3) 0.8079(3) -0.1443(2) 0.0989(18) Uani d . 1 . . C
H92 0.1619 0.8180 -0.1607 0.119 Uiso calc R 1 . . H
C93 0.2564(4) 0.7473(3) -0.1680(2) 0.109(2) Uani d . 1 . . C
H93 0.2220 0.7179 -0.1991 0.131 Uiso calc R 1 . . H
C94 0.3418(4) 0.7311(3) -0.1453(2) 0.0966(17) Uani d . 1 . . C
H94 0.3661 0.6911 -0.1611 0.116 Uiso calc R 1 . . H
C95 0.3909(3) 0.7740(3) -0.0997(2) 0.0771(14) Uani d . 1 . . C
H95 0.4492 0.7632 -0.0838 0.093 Uiso calc R 1 . . H
C96 0.3543(3) 0.8341(3) -0.07655(18) 0.0633(12) Uani d . 1 . . C
H96 0.3896 0.8626 -0.0453 0.076 Uiso calc R 1 . . H
C101 0.1546(3) 0.8847(3) -0.04075(19) 0.0632(12) Uani d . 1 . . C
C102 0.1237(3) 0.9299(3) -0.0044(2) 0.0864(15) Uani d . 1 . . C
H102 0.1444 0.9816 0.0037 0.104 Uiso calc R 1 . . H
C103 0.0640(3) 0.9038(4) 0.0208(2) 0.1055(19) Uani d . 1 . . C
H103 0.0449 0.9376 0.0441 0.127 Uiso calc R 1 . . H
C104 0.0340(4) 0.8278(5) 0.0105(3) 0.125(3) Uani d . 1 . . C
H104 -0.0053 0.8086 0.0273 0.150 Uiso calc R 1 . . H
C105 0.0625(4) 0.7799(4) -0.0249(3) 0.128(3) Uani d . 1 . . C
H105 0.0421 0.7281 -0.0323 0.154 Uiso calc R 1 . . H
C106 0.1215(3) 0.8082(3) -0.0496(2) 0.0849(16) Uani d . 1 . . C
H106 0.1396 0.7743 -0.0733 0.102 Uiso calc R 1 . . H
C111 0.1738(3) 0.9877(2) -0.12023(17) 0.0544(11) Uani d . 1 . . C
C112 0.2079(3) 1.0117(3) -0.16212(18) 0.0738(14) Uani d . 1 . . C
H112 0.2579 0.9868 -0.1630 0.089 Uiso calc R 1 . . H
C113 0.1733(4) 1.0700(3) -0.2027(2) 0.0851(15) Uani d . 1 . . C
H113 0.2009 1.0845 -0.2288 0.102 Uiso calc R 1 . . H
C114 0.0990(4) 1.1059(3) -0.2046(2) 0.0844(15) Uani d . 1 . . C
H114 0.0741 1.1441 -0.2324 0.101 Uiso calc R 1 . . H
C115 0.0611(3) 1.0847(3) -0.1644(2) 0.0791(14) Uani d . 1 . . C
H115 0.0107 1.1094 -0.1644 0.095 Uiso calc R 1 . . H
C116 0.0980(3) 1.0268(3) -0.12433(18) 0.0624(12) Uani d . 1 . . C
H116 0.0703 1.0129 -0.0982 0.075 Uiso calc R 1 . . H
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'
B B 0.0013 0.0007 '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'
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_publ_flag
O61 Mn1 O71 97.80(13) y
O61 Mn1 O1 100.42(11) y
O71 Mn1 O1 88.22(10) y
O61 Mn1 N32 101.59(13) y
O71 Mn1 N32 87.95(11) y
O1 Mn1 N32 157.97(11) y
O61 Mn1 N22 96.88(14) y
O71 Mn1 N22 164.95(13) y
O1 Mn1 N22 85.85(10) y
N32 Mn1 N22 92.38(12) y
O61 Mn1 N1 169.30(13) y
O71 Mn1 N1 91.08(11) y
O1 Mn1 N1 85.76(10) y
N32 Mn1 N1 72.64(12) y
N22 Mn1 N1 74.71(13) y
O50 Mn2 O1 177.69(12) y
O50 Mn2 O72 86.59(11) y
O1 Mn2 O72 92.36(10) y
O50 Mn2 N4 88.71(11) y
O1 Mn2 N4 91.88(11) y
O72 Mn2 N4 167.14(12) y
O50 Mn2 O62 92.03(12) y
O1 Mn2 O62 90.15(11) y
O72 Mn2 O62 97.88(12) y
N4 Mn2 O62 94.24(11) y
O50 Mn2 N42 91.52(12) y
O1 Mn2 N42 86.42(11) y
O72 Mn2 N42 89.94(12) y
N4 Mn2 N42 78.22(12) y
O62 Mn2 N42 171.59(12) y
C2 N1 C20 112.0(3) ?
C2 N1 C30 111.8(3) ?
C20 N1 C30 110.1(3) ?
C2 N1 Mn1 109.8(2) ?
C20 N1 Mn1 109.3(2) ?
C30 N1 Mn1 103.4(2) ?
N1 C2 C11 112.6(3) ?
N1 C2 H2A 109.1 ?
C11 C2 H2A 109.1 ?
N1 C2 H2B 109.1 ?
C11 C2 H2B 109.1 ?
H2A C2 H2B 107.8 ?
C13 C3 N4 112.0(3) ?
C13 C3 H3A 109.2 ?
N4 C3 H3A 109.2 ?
C13 C3 H3B 109.2 ?
N4 C3 H3B 109.2 ?
H3A C3 H3B 107.9 ?
C40 N4 C50 109.4(3) ?
C40 N4 C3 110.1(3) ?
C50 N4 C3 108.5(3) ?
C40 N4 Mn2 110.2(2) ?
C50 N4 Mn2 109.1(2) ?
C3 N4 Mn2 109.5(2) ?
C12 O1 Mn2 122.6(2) ?
C12 O1 Mn1 120.5(2) ?
Mn2 O1 Mn1 116.74(11) y
C16 C11 C12 117.5(4) ?
C16 C11 C2 122.0(4) ?
C12 C11 C2 120.5(3) ?
O1 C12 C13 119.6(3) ?
O1 C12 C11 119.3(3) ?
C13 C12 C11 121.0(4) ?
C12 C13 C14 119.1(4) ?
C12 C13 C3 118.1(3) ?
C14 C13 C3 122.8(3) ?
C15 C14 C13 122.2(4) ?
C15 C14 H14 118.9 ?
C13 C14 H14 118.9 ?
C14 C15 C16 117.4(4) ?
C14 C15 C17 121.6(4) ?
C16 C15 C17 121.1(4) ?
C15 C16 C11 122.6(4) ?
C15 C16 H16 118.7 ?
C11 C16 H16 118.7 ?
C15 C17 H17A 109.5 ?
C15 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C15 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
N1 C20 C21 114.0(3) ?
N1 C20 H20A 108.7 ?
C21 C20 H20A 108.7 ?
N1 C20 H20B 108.7 ?
C21 C20 H20B 108.7 ?
H20A C20 H20B 107.6 ?
N22 C21 C26 121.4(4) ?
N22 C21 C20 117.3(4) ?
C26 C21 C20 121.3(5) ?
C21 N22 C23 117.9(4) ?
C21 N22 Mn1 117.4(3) ?
C23 N22 Mn1 124.0(4) ?
C24 C23 N22 123.9(5) ?
C24 C23 H23 118.1 ?
N22 C23 H23 118.1 ?
C23 C24 C25 118.8(6) ?
C23 C24 H24 120.6 ?
C25 C24 H24 120.6 ?
C24 C25 C26 119.7(6) ?
C24 C25 H25 120.2 ?
C26 C25 H25 120.2 ?
C25 C26 C21 118.4(5) ?
C25 C26 H26 120.8 ?
C21 C26 H26 120.8 ?
N1 C30 C31 110.8(3) ?
N1 C30 H30A 109.5 ?
C31 C30 H30A 109.5 ?
N1 C30 H30B 109.5 ?
C31 C30 H30B 109.5 ?
H30A C30 H30B 108.1 ?
N32 C31 C36 121.2(4) ?
N32 C31 C30 116.3(3) ?
C36 C31 C30 122.5(4) ?
C33 N32 C31 118.7(4) ?
C33 N32 Mn1 125.5(3) ?
C31 N32 Mn1 115.4(3) ?
N32 C33 C34 122.9(4) ?
N32 C33 H33 118.6 ?
C34 C33 H33 118.6 ?
C35 C34 C33 118.4(5) ?
C35 C34 H34 120.8 ?
C33 C34 H34 120.8 ?
C34 C35 C36 120.4(4) ?
C34 C35 H35 119.8 ?
C36 C35 H35 119.8 ?
C35 C36 C31 118.4(4) ?
C35 C36 H36 120.8 ?
C31 C36 H36 120.8 ?
C41 C40 N4 112.0(3) ?
C41 C40 H40A 109.2 ?
N4 C40 H40A 109.2 ?
C41 C40 H40B 109.2 ?
N4 C40 H40B 109.2 ?
H40A C40 H40B 107.9 ?
N42 C41 C46 121.7(4) ?
N42 C41 C40 115.3(3) ?
C46 C41 C40 122.9(4) ?
C41 N42 C43 117.7(4) ?
C41 N42 Mn2 111.7(3) ?
C43 N42 Mn2 127.4(3) ?
N42 C43 C44 123.0(4) ?
N42 C43 H43 118.5 ?
C44 C43 H43 118.5 ?
C45 C44 C43 118.9(4) ?
C45 C44 H44 120.5 ?
C43 C44 H44 120.5 ?
C44 C45 C46 119.5(4) ?
C44 C45 H45 120.3 ?
C46 C45 H45 120.3 ?
C45 C46 C41 119.1(4) ?
C45 C46 H46 120.5 ?
C41 C46 H46 120.5 ?
C52 O50 Mn2 134.2(2) ?
C51 C50 N4 114.9(3) ?
C51 C50 H50A 108.6 ?
N4 C50 H50A 108.6 ?
C51 C50 H50B 108.6 ?
N4 C50 H50B 108.6 ?
H50A C50 H50B 107.5 ?
C52 C51 C56 119.1(4) ?
C52 C51 C50 122.5(3) ?
C56 C51 C50 118.3(4) ?
O50 C52 C51 121.8(3) ?
O50 C52 C53 117.0(3) ?
C51 C52 C53 121.2(3) ?
C54 C53 C52 117.0(4) ?
C54 C53 C531 122.1(4) ?
C52 C53 C531 121.0(3) ?
C53 C54 C55 123.9(4) ?
C53 C54 H54 118.1 ?
C55 C54 H54 118.1 ?
C56 C55 C54 117.4(3) ?
C56 C55 C551 121.9(4) ?
C54 C55 C551 120.8(4) ?
C55 C56 C51 121.5(4) ?
C55 C56 H56 119.2 ?
C51 C56 H56 119.2 ?
C53 C531 C534 112.0(3) ?
C53 C531 C532 110.0(3) ?
C534 C531 C532 107.2(4) ?
C53 C531 C533 110.4(3) ?
C534 C531 C533 108.4(3) ?
C532 C531 C533 108.7(3) ?
C531 C532 H53A 109.5 ?
C531 C532 H53B 109.5 ?
H53A C532 H53B 109.5 ?
C531 C532 H53C 109.5 ?
H53A C532 H53C 109.5 ?
H53B C532 H53C 109.5 ?
C531 C533 H53D 109.5 ?
C531 C533 H53E 109.5 ?
H53D C533 H53E 109.5 ?
C531 C533 H53F 109.5 ?
H53D C533 H53F 109.5 ?
H53E C533 H53F 109.5 ?
C531 C534 H53G 109.5 ?
C531 C534 H53H 109.5 ?
H53G C534 H53H 109.5 ?
C531 C534 H53I 109.5 ?
H53G C534 H53I 109.5 ?
H53H C534 H53I 109.5 ?
C53' C551 C554 133.6(10) ?
C53' C551 C52' 102.1(12) ?
C53' C551 C55 113.2(9) ?
C554 C551 C55 110.2(5) ?
C52' C551 C55 112.1(11) ?
C53' C551 C54' 121.4(11) ?
C52' C551 C54' 103.4(11) ?
C55 C551 C54' 104.3(7) ?
C554 C551 C552 106.6(8) ?
C55 C551 C552 107.7(5) ?
C54' C551 C552 148.0(8) ?
C554 C551 C553 113.8(7) ?
C52' C551 C553 134.9(11) ?
C55 C551 C553 112.9(4) ?
C552 C551 C553 105.1(6) ?
C551 C552 H55A 106.6 ?
C551 C552 H55B 106.9 ?
H55A C552 H55B 109.5 ?
C551 C552 H55C 114.8 ?
H55A C552 H55C 109.5 ?
H55B C552 H55C 109.5 ?
C551 C52' H52A 109.5 ?
C551 C52' H52B 109.5 ?
H52A C52' H52B 109.5 ?
C551 C52' H52C 109.5 ?
H52A C52' H52C 109.5 ?
H52B C52' H52C 109.5 ?
C551 C553 H55D 115.2 ?
C551 C553 H55E 103.6 ?
H55D C553 H55E 109.5 ?
C551 C553 H55F 109.5 ?
H55D C553 H55F 109.5 ?
H55E C553 H55F 109.5 ?
C551 C53' H53J 109.5 ?
C551 C53' H53K 109.5 ?
H53J C53' H53K 109.5 ?
C551 C53' H53L 109.5 ?
H53J C53' H53L 109.5 ?
H53K C53' H53L 109.5 ?
C551 C554 H55G 113.7 ?
C551 C554 H55H 107.9 ?
H55G C554 H55H 109.5 ?
C551 C554 H55I 106.8 ?
H55G C554 H55I 109.5 ?
H55H C554 H55I 109.5 ?
C551 C54' H54A 109.5 ?
C551 C54' H54B 109.5 ?
H54A C54' H54B 109.5 ?
C551 C54' H54C 109.5 ?
H54A C54' H54C 109.5 ?
H54B C54' H54C 109.5 ?
C63 O61 Mn1 125.3(3) ?
C63 O62 Mn2 140.8(3) ?
O62 C63 O61 127.2(4) ?
O62 C63 C64 116.9(4) ?
O61 C63 C64 115.9(4) ?
C63 C64 H64A 109.5 ?
C63 C64 H64B 109.5 ?
H64A C64 H64B 109.5 ?
C63 C64 H64C 109.5 ?
H64A C64 H64C 109.5 ?
H64B C64 H64C 109.5 ?
C73 O71 Mn1 131.3(3) ?
C73 O72 Mn2 136.7(3) ?
O71 C73 O72 127.0(4) ?
O71 C73 C74 119.2(4) ?
O72 C73 C74 113.8(4) ?
C73 C74 H74A 109.5 ?
C73 C74 H74B 109.5 ?
H74A C74 H74B 109.5 ?
C73 C74 H74C 109.5 ?
H74A C74 H74C 109.5 ?
H74B C74 H74C 109.5 ?
C73 C74 H74D 109.5 ?
C73 C74 H74E 109.5 ?
H74D C74 H74E 109.5 ?
C73 C74 H74F 109.5 ?
H74D C74 H74F 109.5 ?
H74E C74 H74F 109.5 ?
C101 B1 C111 110.6(3) ?
C101 B1 C81 109.1(3) ?
C111 B1 C81 109.4(3) ?
C101 B1 C91 111.3(4) ?
C111 B1 C91 109.1(3) ?
C81 B1 C91 107.3(3) ?
C86 C81 C82 114.2(4) ?
C86 C81 B1 124.6(4) ?
C82 C81 B1 120.9(4) ?
C83 C82 C81 122.8(4) ?
C83 C82 H82 118.6 ?
C81 C82 H82 118.6 ?
C84 C83 C82 120.7(4) ?
C84 C83 H83 119.7 ?
C82 C83 H83 119.7 ?
C85 C84 C83 118.5(4) ?
C85 C84 H84 120.8 ?
C83 C84 H84 120.8 ?
C84 C85 C86 121.2(4) ?
C84 C85 H85 119.4 ?
C86 C85 H85 119.4 ?
C81 C86 C85 122.6(4) ?
C81 C86 H86 118.7 ?
C85 C86 H86 118.7 ?
C96 C91 C92 113.6(4) ?
C96 C91 B1 124.6(4) ?
C92 C91 B1 121.7(4) ?
C93 C92 C91 123.2(5) ?
C93 C92 H92 118.4 ?
C91 C92 H92 118.4 ?
C94 C93 C92 120.0(5) ?
C94 C93 H93 120.0 ?
C92 C93 H93 120.0 ?
C95 C94 C93 119.4(5) ?
C95 C94 H94 120.3 ?
C93 C94 H94 120.3 ?
C94 C95 C96 120.0(5) ?
C94 C95 H95 120.0 ?
C96 C95 H95 120.0 ?
C91 C96 C95 123.8(4) ?
C91 C96 H96 118.1 ?
C95 C96 H96 118.1 ?
C106 C101 C102 113.6(5) ?
C106 C101 B1 126.1(5) ?
C102 C101 B1 120.3(4) ?
C101 C102 C103 125.0(5) ?
C101 C102 H102 117.5 ?
C103 C102 H102 117.5 ?
C104 C103 C102 118.7(6) ?
C104 C103 H103 120.7 ?
C102 C103 H103 120.7 ?
C103 C104 C105 119.1(6) ?
C103 C104 H104 120.4 ?
C105 C104 H104 120.4 ?
C104 C105 C106 120.6(6) ?
C104 C105 H105 119.7 ?
C106 C105 H105 119.7 ?
C101 C106 C105 123.1(6) ?
C101 C106 H106 118.5 ?
C105 C106 H106 118.5 ?
C112 C111 C116 112.6(4) ?
C112 C111 B1 122.5(4) ?
C116 C111 B1 124.9(4) ?
C113 C112 C111 124.8(5) ?
C113 C112 H112 117.6 ?
C111 C112 H112 117.6 ?
C114 C113 C112 119.8(5) ?
C114 C113 H113 120.1 ?
C112 C113 H113 120.1 ?
C113 C114 C115 118.6(5) ?
C113 C114 H114 120.7 ?
C115 C114 H114 120.7 ?
C114 C115 C116 119.7(5) ?
C114 C115 H115 120.1 ?
C116 C115 H115 120.1 ?
C115 C116 C111 124.4(4) ?
C115 C116 H116 117.8 ?
C111 C116 H116 117.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O61 . 2.067(3) y
Mn1 O71 . 2.139(3) y
Mn1 O1 . 2.161(2) y
Mn1 N32 . 2.237(3) y
Mn1 N22 . 2.262(4) y
Mn1 N1 . 2.335(3) y
Mn2 O50 . 1.823(2) y
Mn2 O1 . 1.905(2) y
Mn2 O72 . 1.984(3) y
Mn2 N4 . 2.118(3) y
Mn2 O62 . 2.129(3) y
Mn2 N42 . 2.278(3) y
N1 C2 . 1.472(4) ?
N1 C20 . 1.477(5) ?
N1 C30 . 1.487(4) ?
C2 C11 . 1.511(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C13 . 1.499(5) ?
C3 N4 . 1.511(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
N4 C40 . 1.497(4) ?
N4 C50 . 1.508(4) ?
O1 C12 . 1.360(4) ?
C11 C16 . 1.394(5) ?
C11 C12 . 1.399(5) ?
C12 C13 . 1.383(5) ?
C13 C14 . 1.386(5) ?
C14 C15 . 1.376(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.394(5) ?
C15 C17 . 1.523(5) ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C20 C21 . 1.508(5) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 N22 . 1.328(5) ?
C21 C26 . 1.392(6) ?
N22 C23 . 1.348(5) ?
C23 C24 . 1.344(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.349(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.389(7) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C30 C31 . 1.504(5) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 N32 . 1.336(5) ?
C31 C36 . 1.393(5) ?
N32 C33 . 1.335(5) ?
C33 C34 . 1.377(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.347(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.380(6) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C40 C41 . 1.497(5) ?
C40 H40A . 0.9700 ?
C40 H40B . 0.9700 ?
C41 N42 . 1.339(4) ?
C41 C46 . 1.380(5) ?
N42 C43 . 1.340(5) ?
C43 C44 . 1.370(6) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.350(6) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.376(5) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
O50 C52 . 1.342(4) ?
C50 C51 . 1.496(5) ?
C50 H50A . 0.9700 ?
C50 H50B . 0.9700 ?
C51 C52 . 1.391(5) ?
C51 C56 . 1.404(5) ?
C52 C53 . 1.415(5) ?
C53 C54 . 1.385(5) ?
C53 C531 . 1.534(5) ?
C54 C55 . 1.393(5) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.389(5) ?
C55 C551 . 1.540(6) ?
C56 H56 . 0.9300 ?
C531 C534 . 1.536(5) ?
C531 C532 . 1.540(5) ?
C531 C533 . 1.550(5) ?
C532 H53A . 0.9600 ?
C532 H53B . 0.9600 ?
C532 H53C . 0.9600 ?
C533 H53D . 0.9600 ?
C533 H53E . 0.9600 ?
C533 H53F . 0.9600 ?
C534 H53G . 0.9600 ?
C534 H53H . 0.9600 ?
C534 H53I . 0.9600 ?
C551 C53' . 1.470(12) ?
C551 C554 . 1.494(8) ?
C551 C52' . 1.512(14) ?
C551 C54' . 1.542(13) ?
C551 C552 . 1.543(9) ?
C551 C553 . 1.545(8) ?
C552 H55A . 0.9600 ?
C552 H55B . 0.9600 ?
C552 H55C . 0.9600 ?
C52' H52A . 0.9600 ?
C52' H52B . 0.9600 ?
C52' H52C . 0.9600 ?
C553 H55D . 0.9600 ?
C553 H55E . 0.9600 ?
C553 H55F . 0.9600 ?
C53' H53J . 0.9600 ?
C53' H53K . 0.9600 ?
C53' H53L . 0.9600 ?
C554 H55G . 0.9600 ?
C554 H55H . 0.9600 ?
C554 H55I . 0.9600 ?
C54' H54A . 0.9600 ?
C54' H54B . 0.9600 ?
C54' H54C . 0.9600 ?
O61 C63 . 1.248(5) ?
O62 C63 . 1.230(5) ?
C63 C64 . 1.512(6) ?
C64 H64A . 0.9600 ?
C64 H64B . 0.9600 ?
C64 H64C . 0.9600 ?
O71 C73 . 1.232(4) ?
O72 C73 . 1.254(4) ?
C73 C74 . 1.511(5) ?
C74 H74A . 0.9600 ?
C74 H74B . 0.9600 ?
C74 H74C . 0.9600 ?
C74 H74D . 0.9600 ?
C74 H74E . 0.9600 ?
C74 H74F . 0.9600 ?
B1 C101 . 1.641(6) ?
B1 C111 . 1.643(6) ?
B1 C81 . 1.648(6) ?
B1 C91 . 1.649(6) ?
C81 C86 . 1.395(5) ?
C81 C82 . 1.407(5) ?
C82 C83 . 1.394(5) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.367(5) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.360(5) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.398(5) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
C91 C96 . 1.389(5) ?
C91 C92 . 1.397(5) ?
C92 C93 . 1.397(6) ?
C92 H92 . 0.9300 ?
C93 C94 . 1.362(6) ?
C93 H93 . 0.9300 ?
C94 C95 . 1.355(6) ?
C94 H94 . 0.9300 ?
C95 C96 . 1.390(5) ?
C95 H95 . 0.9300 ?
C96 H96 . 0.9300 ?
C101 C106 . 1.386(6) ?
C101 C102 . 1.388(6) ?
C102 C103 . 1.393(6) ?
C102 H102 . 0.9300 ?
C103 C104 . 1.364(8) ?
C103 H103 . 0.9300 ?
C104 C105 . 1.375(9) ?
C104 H104 . 0.9300 ?
C105 C106 . 1.388(7) ?
C105 H105 . 0.9300 ?
C106 H106 . 0.9300 ?
C111 C112 . 1.383(5) ?
C111 C116 . 1.387(5) ?
C112 C113 . 1.380(6) ?
C112 H112 . 0.9300 ?
C113 C114 . 1.354(6) ?
C113 H113 . 0.9300 ?
C114 C115 . 1.374(6) ?
C114 H114 . 0.9300 ?
C115 C116 . 1.376(6) ?
C115 H115 . 0.9300 ?
C116 H116 . 0.9300 ?
