#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/75/4317571.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_4317571
loop_
_publ_author_name
'Hyungphil Chun'
'Phalguni Chaudhuri'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
 o-Iminobenzosemiquinonato Complexes of Mn(III) and Mn(IV). Synthesis and
 Characterization of [MnIII(LISQ)2(LAP)] (St= 1) and [MnIV(LISQ)2(LAP-H)]
 (St=1/2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              790
_journal_page_last               795
_journal_paper_doi               10.1021/ic010860w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_structural     'C60 H75 Mn N3 O3'
_chemical_formula_sum            'C60 H75 Mn N3 O3'
_chemical_formula_weight         941.17
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.79(1)
_cell_angle_beta                 93.77(1)
_cell_angle_gamma                95.53(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4837(8)
_cell_length_b                   14.7941(10)
_cell_length_c                   17.8002(12)
_cell_measurement_reflns_used    23443
_cell_measurement_temperature    100(2)
_cell_volume                     2713.8(3)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '397 images a 1 deg. and 300 sec.'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23443
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   'Not Measured'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0229P)²+1.8708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1148
_refine_ls_wR_factor_obs         0.1026
_reflns_number_observed          9338
_reflns_number_total             12405
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010860w_2.cif
_cod_data_source_block           '[Mn(IV)(L(ISQ))2(L(AP-H))]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.8708P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.8708P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn -0.24370(3) 0.76172(2) 0.74909(2) 0.01842(8) Uani 1 d . .
N1 N -0.11510(15) 0.71138(11) 0.68153(9) 0.0206(3) Uani 1 d . .
O1 O -0.35407(12) 0.72679(9) 0.65840(7) 0.0210(3) Uani 1 d . .
C1 C -0.2981(2) 0.69819(13) 0.59756(11) 0.0200(4) Uani 1 d . .
C2 C -0.1627(2) 0.69129(13) 0.60831(10) 0.0199(4) Uani 1 d . .
C3 C -0.0920(2) 0.66448(13) 0.54466(11) 0.0222(4) Uani 1 d . .
H3 H -0.0024(2) 0.65979(13) 0.55184(11) 0.027 Uiso 1 calc R .
C4 C -0.1533(2) 0.64565(13) 0.47365(11) 0.0225(4) Uani 1 d . .
C5 C -0.2893(2) 0.65193(14) 0.46480(11) 0.0246(4) Uani 1 d . .
H5 H -0.3307(2) 0.63846(14) 0.41486(11) 0.030 Uiso 1 calc R .
C6 C -0.3638(2) 0.67608(14) 0.52362(11) 0.0224(4) Uani 1 d . .
C7 C -0.5088(2) 0.6833(2) 0.51238(11) 0.0265(4) Uani 1 d . .
C8 C -0.5356(2) 0.7829(2) 0.53661(13) 0.0331(5) Uani 1 d . .
H8A H -0.5038(2) 0.8024(2) 0.58992(13) 0.050 Uiso 1 calc R .
H8B H -0.6284(2) 0.7871(2) 0.53084(13) 0.050 Uiso 1 calc R .
H8C H -0.4918(2) 0.8229(2) 0.50452(13) 0.050 Uiso 1 calc R .
C9 C -0.5822(2) 0.6190(2) 0.56006(12) 0.0316(5) Uani 1 d . .
H9A H -0.5517(2) 0.6357(2) 0.61385(12) 0.047 Uiso 1 calc R .
H9B H -0.5671(2) 0.5554(2) 0.54294(12) 0.047 Uiso 1 calc R .
H9C H -0.6744(2) 0.6250(2) 0.55364(12) 0.047 Uiso 1 calc R .
C10 C -0.5595(2) 0.6547(2) 0.42884(12) 0.0401(6) Uani 1 d . .
H10A H -0.6520(2) 0.6600(2) 0.42344(12) 0.060 Uiso 1 calc R .
H10B H -0.5439(2) 0.5910(2) 0.41258(12) 0.060 Uiso 1 calc R .
H10C H -0.5148(2) 0.6947(2) 0.39714(12) 0.060 Uiso 1 calc R .
C11 C -0.0827(2) 0.62158(14) 0.40241(11) 0.0255(4) Uani 1 d . .
C12 C -0.0907(2) 0.6991(2) 0.35322(13) 0.0383(5) Uani 1 d . .
H12A H -0.0458(2) 0.6847(2) 0.30723(13) 0.057 Uiso 1 calc R .
H12B H -0.0504(2) 0.7570(2) 0.38225(13) 0.057 Uiso 1 calc R .
H12C H -0.1811(2) 0.7050(2) 0.33889(13) 0.057 Uiso 1 calc R .
C13 C -0.1447(2) 0.5312(2) 0.35654(14) 0.0438(6) Uani 1 d . .
H13A H -0.0983(2) 0.5168(2) 0.31111(14) 0.066 Uiso 1 calc R .
H13B H -0.2347(2) 0.5371(2) 0.34124(14) 0.066 Uiso 1 calc R .
H13C H -0.1408(2) 0.4818(2) 0.38791(14) 0.066 Uiso 1 calc R .
C14 C 0.0598(2) 0.6126(2) 0.42147(13) 0.0409(6) Uani 1 d . .
H14A H 0.1012(2) 0.5972(2) 0.37430(13) 0.061 Uiso 1 calc R .
H14B H 0.0677(2) 0.5640(2) 0.45330(13) 0.061 Uiso 1 calc R .
H14C H 0.1017(2) 0.6709(2) 0.44898(13) 0.061 Uiso 1 calc R .
C15 C 0.0197(2) 0.72240(14) 0.69977(11) 0.0223(4) Uani 1 d . .
C16 C 0.0981(2) 0.78781(15) 0.66998(12) 0.0271(4) Uani 1 d . .
H16 H 0.0612(2) 0.82611(15) 0.63772(12) 0.033 Uiso 1 calc R .
C17 C 0.2297(2) 0.7972(2) 0.68720(12) 0.0312(5) Uani 1 d . .
H17 H 0.2829(2) 0.8417(2) 0.66644(12) 0.037 Uiso 1 calc R .
C18 C 0.2844(2) 0.7419(2) 0.73468(13) 0.0337(5) Uani 1 d . .
H18 H 0.3750(2) 0.7476(2) 0.74564(13) 0.040 Uiso 1 calc R .
C19 C 0.2067(2) 0.6790(2) 0.76577(13) 0.0332(5) Uani 1 d . .
H19 H 0.2441(2) 0.6419(2) 0.79894(13) 0.040 Uiso 1 calc R .
C20 C 0.0738(2) 0.66873(15) 0.74934(12) 0.0276(4) Uani 1 d . .
H20 H 0.0207(2) 0.62567(15) 0.77167(12) 0.033 Uiso 1 calc R .
N2 N -0.38166(15) 0.82693(11) 0.79325(9) 0.0203(3) Uani 1 d . .
O2 O -0.19249(12) 0.87474(9) 0.71802(7) 0.0212(3) Uani 1 d . .
C21 C -0.2907(2) 0.92625(13) 0.71428(10) 0.0193(4) Uani 1 d . .
C22 C -0.3928(2) 0.90574(13) 0.75928(10) 0.0190(4) Uani 1 d . .
C23 C -0.4966(2) 0.95882(13) 0.76267(11) 0.0209(4) Uani 1 d . .
H23 H -0.5635(2) 0.94607(13) 0.79440(11) 0.025 Uiso 1 calc R .
C24 C -0.5014(2) 1.02979(13) 0.71969(11) 0.0208(4) Uani 1 d . .
C25 C -0.3993(2) 1.04758(13) 0.67398(11) 0.0223(4) Uani 1 d . .
H25 H -0.4035(2) 1.09612(13) 0.64430(11) 0.027 Uiso 1 calc R .
C26 C -0.2932(2) 0.99824(13) 0.66988(11) 0.0208(4) Uani 1 d . .
C27 C -0.1825(2) 1.01980(14) 0.62006(12) 0.0256(4) Uani 1 d . .
C28 C -0.1679(2) 0.9347(2) 0.56261(12) 0.0316(5) Uani 1 d . .
H28A H -0.1521(2) 0.8832(2) 0.58997(12) 0.047 Uiso 1 calc R .
H28B H -0.0953(2) 0.9479(2) 0.53236(12) 0.047 Uiso 1 calc R .
H28C H -0.2469(2) 0.9188(2) 0.52888(12) 0.047 Uiso 1 calc R .
C29 C -0.0566(2) 1.0473(2) 0.67125(13) 0.0333(5) Uani 1 d . .
H29A H -0.0396(2) 0.9976(2) 0.70048(13) 0.050 Uiso 1 calc R .
H29B H -0.0648(2) 1.1032(2) 0.70626(13) 0.050 Uiso 1 calc R .
H29C H 0.0146(2) 1.0587(2) 0.63956(13) 0.050 Uiso 1 calc R .
C30 C -0.2069(2) 1.0986(2) 0.57504(14) 0.0351(5) Uani 1 d . .
H30A H -0.2166(2) 1.1539(2) 0.61041(14) 0.053 Uiso 1 calc R .
H30B H -0.2856(2) 1.0816(2) 0.54122(14) 0.053 Uiso 1 calc R .
H30C H -0.1341(2) 1.1107(2) 0.54470(14) 0.053 Uiso 1 calc R .
C31 C -0.6142(2) 1.08884(14) 0.71783(11) 0.0234(4) Uani 1 d . .
C32 C -0.6784(2) 1.0772(2) 0.63653(12) 0.0307(5) Uani 1 d . .
H32A H -0.7109(2) 1.0127(2) 0.62039(12) 0.046 Uiso 1 calc R .
H32B H -0.6154(2) 1.0965(2) 0.60202(12) 0.046 Uiso 1 calc R .
H32C H -0.7501(2) 1.1151(2) 0.63530(12) 0.046 Uiso 1 calc R .
C33 C -0.5637(2) 1.18986(15) 0.74290(13) 0.0339(5) Uani 1 d . .
H33A H -0.5227(2) 1.19741(15) 0.79477(13) 0.051 Uiso 1 calc R .
H33B H -0.6353(2) 1.22768(15) 0.74161(13) 0.051 Uiso 1 calc R .
H33C H -0.5006(2) 1.20908(15) 0.70834(13) 0.051 Uiso 1 calc R .
C34 C -0.7161(2) 1.0627(2) 0.77170(12) 0.0294(5) Uani 1 d . .
H34A H -0.7503(2) 0.9983(2) 0.75698(12) 0.044 Uiso 1 calc R .
H34B H -0.7862(2) 1.1017(2) 0.76844(12) 0.044 Uiso 1 calc R .
H34C H -0.6768(2) 1.0716(2) 0.82402(12) 0.044 Uiso 1 calc R .
C35 C -0.4267(2) 0.82065(14) 0.86560(11) 0.0218(4) Uani 1 d . .
C36 C -0.4801(2) 0.73553(15) 0.88102(12) 0.0273(4) Uani 1 d . .
H36 H -0.4879(2) 0.68386(15) 0.84236(12) 0.033 Uiso 1 calc R .
C37 C -0.5220(2) 0.7255(2) 0.95201(13) 0.0357(5) Uani 1 d . .
H37 H -0.5582(2) 0.6672(2) 0.96157(13) 0.043 Uiso 1 calc R .
C38 C -0.5113(2) 0.8001(2) 1.00903(13) 0.0371(5) Uani 1 d . .
H38 H -0.5392(2) 0.7930(2) 1.05779(13) 0.044 Uiso 1 calc R .
C39 C -0.4597(2) 0.8848(2) 0.99449(12) 0.0318(5) Uani 1 d . .
H39 H -0.4528(2) 0.9362(2) 1.03342(12) 0.038 Uiso 1 calc R .
C40 C -0.4176(2) 0.89581(15) 0.92361(11) 0.0261(4) Uani 1 d . .
H40 H -0.3826(2) 0.95454(15) 0.91435(11) 0.031 Uiso 1 calc R .
N3 N -0.14002(15) 0.78034(11) 0.84651(9) 0.0193(3) Uani 1 d . .
O3 O -0.28572(13) 0.64393(9) 0.77935(7) 0.0228(3) Uani 1 d . .
C41 C -0.2421(2) 0.63425(13) 0.84728(11) 0.0212(4) Uani 1 d . .
C42 C -0.1618(2) 0.71128(13) 0.88863(11) 0.0201(4) Uani 1 d . .
C43 C -0.1204(2) 0.71143(14) 0.96659(11) 0.0228(4) Uani 1 d . .
H43 H -0.0688(2) 0.76298(14) 0.99440(11) 0.027 Uiso 1 calc R .
C44 C -0.1557(2) 0.63676(14) 1.00077(11) 0.0231(4) Uani 1 d . .
C45 C -0.2292(2) 0.55852(14) 0.95636(11) 0.0246(4) Uani 1 d . .
H45 H -0.2506(2) 0.50649(14) 0.98080(11) 0.029 Uiso 1 calc R .
C46 C -0.2707(2) 0.55359(13) 0.88119(11) 0.0245(4) Uani 1 d . .
C47 C -0.3439(2) 0.46754(14) 0.83324(12) 0.0317(5) Uani 1 d . .
C48 C -0.4763(2) 0.4877(2) 0.80052(14) 0.0398(6) Uani 1 d . .
H48A H -0.4648(2) 0.5369(2) 0.76910(14) 0.060 Uiso 1 calc R .
H48B H -0.5286(2) 0.5068(2) 0.84235(14) 0.060 Uiso 1 calc R .
H48C H -0.5197(2) 0.4322(2) 0.76931(14) 0.060 Uiso 1 calc R .
C49 C -0.2642(2) 0.4346(2) 0.76731(13) 0.0381(6) Uani 1 d . .
H49A H -0.2492(2) 0.4837(2) 0.73601(13) 0.057 Uiso 1 calc R .
H49B H -0.3110(2) 0.3805(2) 0.73605(13) 0.057 Uiso 1 calc R .
H49C H -0.1815(2) 0.4188(2) 0.78785(13) 0.057 Uiso 1 calc R .
C50 C -0.3667(3) 0.3904(2) 0.88177(15) 0.0476(7) Uani 1 d . .
H50A H -0.4175(3) 0.4109(2) 0.92393(15) 0.071 Uiso 1 calc R .
H50B H -0.2839(3) 0.3746(2) 0.90211(15) 0.071 Uiso 1 calc R .
H50C H -0.4134(3) 0.3363(2) 0.85031(15) 0.071 Uiso 1 calc R .
C51 C -0.1263(2) 0.63513(14) 1.08633(11) 0.0272(4) Uani 1 d . .
C52 C -0.0336(3) 0.7163(2) 1.12319(15) 0.0614(9) Uani 1 d . .
H52A H -0.0684(3) 0.7734(2) 1.11421(15) 0.092 Uiso 1 calc R .
H52B H 0.0494(3) 0.7134(2) 1.10117(15) 0.092 Uiso 1 calc R .
H52C H -0.0218(3) 0.7147(2) 1.17805(15) 0.092 Uiso 1 calc R .
C53 C -0.0706(3) 0.5473(2) 1.10090(15) 0.0537(8) Uani 1 d . .
H53A H -0.1298(3) 0.4942(2) 1.07731(15) 0.081 Uiso 1 calc R .
H53B H -0.0588(3) 0.5462(2) 1.15583(15) 0.081 Uiso 1 calc R .
H53C H 0.0125(3) 0.5449(2) 1.07895(15) 0.081 Uiso 1 calc R .
C54 C -0.2530(3) 0.6385(3) 1.1241(2) 0.0625(9) Uani 1 d . .
H54A H -0.3139(3) 0.5863(3) 1.1007(2) 0.094 Uiso 1 calc R .
H54B H -0.2889(3) 0.6958(3) 1.1172(2) 0.094 Uiso 1 calc R .
H54C H -0.2373(3) 0.6355(3) 1.1785(2) 0.094 Uiso 1 calc R .
C55 C -0.0490(2) 0.85732(14) 0.87456(11) 0.0229(4) Uani 1 d . .
C56 C -0.0849(2) 0.94596(14) 0.87452(11) 0.0264(4) Uani 1 d . .
H56 H -0.1692(2) 0.95467(14) 0.85598(11) 0.032 Uiso 1 calc R .
C57 C 0.0033(2) 1.02090(15) 0.90166(12) 0.0320(5) Uani 1 d . .
H57 H -0.0215(2) 1.08111(15) 0.90249(12) 0.038 Uiso 1 calc R .
C58 C 0.1269(2) 1.0091(2) 0.92756(12) 0.0335(5) Uani 1 d . .
H58 H 0.1865(2) 1.0610(2) 0.94620(12) 0.040 Uiso 1 calc R .
C59 C 0.1638(2) 0.9217(2) 0.92636(12) 0.0327(5) Uani 1 d . .
H59 H 0.2493(2) 0.9138(2) 0.94334(12) 0.039 Uiso 1 calc R .
C60 C 0.0763(2) 0.84538(15) 0.90039(11) 0.0271(4) Uani 1 d . .
H60 H 0.1016(2) 0.78538(15) 0.90019(11) 0.033 Uiso 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'
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
O2 Mn1 O1 90.59(6) . . ?
O2 Mn1 O3 176.41(6) . . ?
O1 Mn1 O3 90.39(6) . . ?
O2 Mn1 N3 97.81(6) . . ?
O1 Mn1 N3 171.59(6) . . ?
O3 Mn1 N3 81.24(6) . . ?
O2 Mn1 N2 83.77(6) . . ?
O1 Mn1 N2 88.25(6) . . ?
O3 Mn1 N2 99.71(6) . . ?
N3 Mn1 N2 92.29(7) . . ?
O2 Mn1 N1 85.80(6) . . ?
O1 Mn1 N1 81.60(6) . . ?
O3 Mn1 N1 90.92(6) . . ?
N3 Mn1 N1 99.29(7) . . ?
N2 Mn1 N1 165.36(6) . . ?
C2 N1 C15 120.0(2) . . ?
C2 N1 Mn1 112.17(12) . . ?
C15 N1 Mn1 124.83(12) . . ?
C1 O1 Mn1 115.82(12) . . ?
O1 C1 C6 123.6(2) . . ?
O1 C1 C2 116.0(2) . . ?
C6 C1 C2 120.4(2) . . ?
N1 C2 C3 126.3(2) . . ?
N1 C2 C1 113.6(2) . . ?
C3 C2 C1 120.1(2) . . ?
C4 C3 C2 119.8(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 C11 122.7(2) . . ?
C5 C4 C11 118.5(2) . . ?
C6 C5 C4 124.6(2) . . ?
C5 C6 C1 116.3(2) . . ?
C5 C6 C7 123.4(2) . . ?
C1 C6 C7 120.2(2) . . ?
C10 C7 C6 111.3(2) . . ?
C10 C7 C8 108.4(2) . . ?
C6 C7 C8 109.6(2) . . ?
C10 C7 C9 107.6(2) . . ?
C6 C7 C9 109.8(2) . . ?
C8 C7 C9 110.0(2) . . ?
C4 C11 C13 110.5(2) . . ?
C4 C11 C14 112.2(2) . . ?
C13 C11 C14 108.5(2) . . ?
C4 C11 C12 108.5(2) . . ?
C13 C11 C12 109.2(2) . . ?
C14 C11 C12 107.8(2) . . ?
C16 C15 C20 119.7(2) . . ?
C16 C15 N1 120.6(2) . . ?
C20 C15 N1 119.7(2) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 120.2(2) . . ?
C19 C18 C17 119.6(2) . . ?
C18 C19 C20 121.0(2) . . ?
C15 C20 C19 119.2(2) . . ?
C22 N2 C35 120.5(2) . . ?
C22 N2 Mn1 109.07(12) . . ?
C35 N2 Mn1 125.88(12) . . ?
C21 O2 Mn1 111.51(11) . . ?
O2 C21 C26 123.2(2) . . ?
O2 C21 C22 116.0(2) . . ?
C26 C21 C22 120.9(2) . . ?
N2 C22 C23 126.0(2) . . ?
N2 C22 C21 113.5(2) . . ?
C23 C22 C21 120.4(2) . . ?
C24 C23 C22 119.8(2) . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 C31 123.1(2) . . ?
C25 C24 C31 118.4(2) . . ?
C26 C25 C24 123.8(2) . . ?
C25 C26 C21 116.5(2) . . ?
C25 C26 C27 122.7(2) . . ?
C21 C26 C27 120.8(2) . . ?
C30 C27 C28 107.8(2) . . ?
C30 C27 C29 108.4(2) . . ?
C28 C27 C29 109.7(2) . . ?
C30 C27 C26 112.0(2) . . ?
C28 C27 C26 109.7(2) . . ?
C29 C27 C26 109.3(2) . . ?
C33 C31 C32 109.3(2) . . ?
C33 C31 C34 107.7(2) . . ?
C32 C31 C34 108.7(2) . . ?
C33 C31 C24 109.3(2) . . ?
C32 C31 C24 109.5(2) . . ?
C34 C31 C24 112.3(2) . . ?
C36 C35 C40 118.2(2) . . ?
C36 C35 N2 118.8(2) . . ?
C40 C35 N2 122.9(2) . . ?
C37 C36 C35 120.8(2) . . ?
C38 C37 C36 120.3(2) . . ?
C39 C38 C37 119.5(2) . . ?
C38 C39 C40 120.7(2) . . ?
C39 C40 C35 120.3(2) . . ?
C42 N3 C55 120.2(2) . . ?
C42 N3 Mn1 113.69(12) . . ?
C55 N3 Mn1 126.06(12) . . ?
C41 O3 Mn1 115.97(12) . . ?
O3 C41 C46 123.8(2) . . ?
O3 C41 C42 115.9(2) . . ?
C46 C41 C42 120.3(2) . . ?
N3 C42 C43 127.3(2) . . ?
N3 C42 C41 112.4(2) . . ?
C43 C42 C41 120.2(2) . . ?
C44 C43 C42 119.3(2) . . ?
C43 C44 C45 119.0(2) . . ?
C43 C44 C51 122.5(2) . . ?
C45 C44 C51 118.5(2) . . ?
C46 C45 C44 124.6(2) . . ?
C45 C46 C41 116.2(2) . . ?
C45 C46 C47 124.0(2) . . ?
C41 C46 C47 119.8(2) . . ?
C50 C47 C49 109.0(2) . . ?
C50 C47 C46 110.7(2) . . ?
C49 C47 C46 109.1(2) . . ?
C50 C47 C48 107.5(2) . . ?
C49 C47 C48 109.1(2) . . ?
C46 C47 C48 111.3(2) . . ?
C52 C51 C53 108.7(2) . . ?
C52 C51 C54 108.6(2) . . ?
C53 C51 C54 108.0(2) . . ?
C52 C51 C44 112.2(2) . . ?
C53 C51 C44 111.3(2) . . ?
C54 C51 C44 107.8(2) . . ?
C60 C55 C56 119.7(2) . . ?
C60 C55 N3 120.9(2) . . ?
C56 C55 N3 119.4(2) . . ?
C57 C56 C55 119.6(2) . . ?
C58 C57 C56 120.7(2) . . ?
C57 C58 C59 120.0(2) . . ?
C58 C59 C60 120.3(2) . . ?
C59 C60 C55 119.7(2) . . ?
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 O2 1.8726(13) . ?
Mn1 O1 1.9040(13) . ?
Mn1 O3 1.9126(14) . ?
Mn1 N3 1.957(2) . ?
Mn1 N2 1.963(2) . ?
Mn1 N1 1.996(2) . ?
N1 C2 1.348(2) . ?
N1 C15 1.418(2) . ?
O1 C1 1.305(2) . ?
C1 C6 1.426(3) . ?
C1 C2 1.436(3) . ?
C2 C3 1.426(3) . ?
C3 C4 1.361(3) . ?
C4 C5 1.438(3) . ?
C4 C11 1.528(3) . ?
C5 C6 1.376(3) . ?
C6 C7 1.536(3) . ?
C7 C10 1.535(3) . ?
C7 C8 1.536(3) . ?
C7 C9 1.544(3) . ?
C11 C13 1.531(3) . ?
C11 C14 1.533(3) . ?
C11 C12 1.540(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.393(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.375(3) . ?
C19 C20 1.394(3) . ?
N2 C22 1.395(2) . ?
N2 C35 1.412(2) . ?
O2 C21 1.342(2) . ?
C21 C26 1.411(3) . ?
C21 C22 1.412(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.412(3) . ?
C24 C31 1.538(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.541(3) . ?
C27 C30 1.533(3) . ?
C27 C28 1.537(3) . ?
C27 C29 1.541(3) . ?
C31 C33 1.533(3) . ?
C31 C32 1.536(3) . ?
C31 C34 1.538(3) . ?
C35 C36 1.397(3) . ?
C35 C40 1.403(3) . ?
C36 C37 1.387(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.381(3) . ?
C39 C40 1.388(3) . ?
N3 C42 1.358(2) . ?
N3 C55 1.425(2) . ?
O3 C41 1.296(2) . ?
C41 C46 1.424(3) . ?
C41 C42 1.434(3) . ?
C42 C43 1.426(3) . ?
C43 C44 1.364(3) . ?
C44 C45 1.435(3) . ?
C44 C51 1.538(3) . ?
C45 C46 1.369(3) . ?
C46 C47 1.539(3) . ?
C47 C50 1.533(3) . ?
C47 C49 1.538(3) . ?
C47 C48 1.542(3) . ?
C51 C52 1.515(3) . ?
C51 C53 1.521(3) . ?
C51 C54 1.529(3) . ?
C55 C60 1.399(3) . ?
C55 C56 1.399(3) . ?
C56 C57 1.384(3) . ?
C57 C58 1.382(3) . ?
C58 C59 1.383(3) . ?
C59 C60 1.390(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661039
