#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302704.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_4302704
loop_
_publ_author_name
'Jian-Bin Lin'
'Jie-Peng Zhang'
'Wei-Xiong Zhang'
'Wei Xue'
'Dong-Xu Xue'
'Xiao-Ming Chen'
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cxm@sysu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
Porous Manganese(II) 3-(2-Pyridyl)-5-(4-Pyridyl)-1,2,4-Triazolate
Frameworks: Rational Self-Assembly, Supramolecular Isomerism, Solid-State
Transformation, and Sorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6652
_journal_page_last               6660
_journal_paper_doi               10.1021/ic900621c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C29 H26 Mn N10 O1.5'
_chemical_formula_weight         593.54
_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                 106.611(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.242(3)
_cell_length_b                   14.3317(17)
_cell_length_c                   15.2038(17)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      44.874
_cell_measurement_theta_min      4.603
_cell_volume                     5479.4(11)
_computing_cell_refinement       'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_data_collection       'SMART Bruker AXS Inc., 1998.'
_computing_data_reduction        'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker Apex CCd'
_diffrn_measurement_method       'ω scan'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28846
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         10261
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0673
_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)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                7018
_reflns_number_total             10261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900621c_si_001_1.cif
_cod_data_source_block           compound_3c
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5479.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302704
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 -0.11254(3) 0.26059(4) 0.35121(5) 0.01944(19) Uani 1 1 d . . .
Mn2 Mn -0.38621(3) 0.76911(4) -0.01798(4) 0.01841(19) Uani 1 1 d . . .
N1 N -0.07759(15) 0.1546(2) 0.4666(2) 0.0241(9) Uani 1 1 d . . .
N2 N -0.17307(14) 0.1505(2) 0.3348(2) 0.0206(8) Uani 1 1 d . . .
N3 N -0.21753(14) 0.1258(2) 0.2675(3) 0.0225(8) Uani 1 1 d . . .
N4 N -0.18507(15) -0.0025(2) 0.3517(3) 0.0262(9) Uani 1 1 d . . .
N5 N -0.34017(15) -0.1368(2) 0.0994(3) 0.0224(8) Uani 1 1 d . . .
N6 N -0.14270(15) 0.3498(2) 0.4527(3) 0.0236(8) Uani 1 1 d . . .
N7 N -0.05972(14) 0.3829(2) 0.3880(2) 0.0210(8) Uani 1 1 d . . .
N8 N -0.02242(15) 0.4197(2) 0.3507(3) 0.0237(9) Uani 1 1 d . . .
N9 N -0.06297(15) 0.5391(2) 0.4007(3) 0.0225(8) Uani 1 1 d . . .
N10 N 0.06726(15) 0.6855(2) 0.2356(3) 0.0234(9) Uani 1 1 d . . .
N11 N -0.32349(14) 0.8159(2) -0.0889(3) 0.0220(8) Uani 1 1 d . . .
N12 N -0.31964(14) 0.6686(2) 0.0253(2) 0.0201(8) Uani 1 1 d . . .
N13 N -0.30638(15) 0.5907(2) 0.0789(3) 0.0228(8) Uani 1 1 d . . .
N14 N -0.23435(15) 0.6346(2) 0.0356(3) 0.0240(9) Uani 1 1 d . . .
N15 N -0.16532(15) 0.3473(2) 0.2345(3) 0.0247(9) Uani 1 1 d . . .
N16 N -0.45199(15) 0.7536(2) 0.0528(2) 0.0205(8) Uani 1 1 d . . .
N17 N -0.44244(14) 0.8806(2) -0.0755(2) 0.0200(8) Uani 1 1 d . . .
N18 N -0.45030(15) 0.9447(2) -0.1447(3) 0.0221(8) Uani 1 1 d . . .
N19 N -0.52616(15) 0.9335(2) -0.1029(3) 0.0224(8) Uani 1 1 d . . .
N20 N -0.57180(15) 1.1702(2) -0.3675(2) 0.0220(8) Uani 1 1 d . . .
C1 C -0.03205(19) 0.1608(3) 0.5344(3) 0.0272(11) Uani 1 1 d . . .
H1A H -0.0129 0.2179 0.5421 0.033 Uiso 1 1 calc R . .
C2 C -0.0116(2) 0.0876(3) 0.5938(3) 0.0327(12) Uani 1 1 d . . .
H2A H 0.0206 0.0944 0.6415 0.039 Uiso 1 1 calc R . .
C3 C -0.0395(2) 0.0045(3) 0.5816(3) 0.0298(11) Uani 1 1 d . . .
H3A H -0.0264 -0.0470 0.6210 0.036 Uiso 1 1 calc R . .
C4 C -0.0862(2) -0.0033(3) 0.5123(3) 0.0266(11) Uani 1 1 d . . .
H4B H -0.1053 -0.0605 0.5026 0.032 Uiso 1 1 calc R . .
C5 C -0.10531(19) 0.0735(3) 0.4562(3) 0.0239(10) Uani 1 1 d . . .
C6 C -0.15473(18) 0.0728(3) 0.3833(3) 0.0217(10) Uani 1 1 d . . .
C7 C -0.22283(18) 0.0348(3) 0.2810(3) 0.0223(10) Uani 1 1 d . . .
C8 C -0.26538(18) -0.0213(3) 0.2209(3) 0.0227(10) Uani 1 1 d . . .
C9 C -0.26970(19) -0.1163(3) 0.2381(3) 0.0282(11) Uani 1 1 d . . .
H9A H -0.2472 -0.1437 0.2923 0.034 Uiso 1 1 calc R . .
C10 C -0.30637(19) -0.1698(3) 0.1771(3) 0.0265(11) Uani 1 1 d . . .
H10A H -0.3081 -0.2343 0.1904 0.032 Uiso 1 1 calc R . .
C11 C -0.33785(18) -0.0438(3) 0.0845(3) 0.0235(10) Uani 1 1 d . . .
H11A H -0.3622 -0.0177 0.0315 0.028 Uiso 1 1 calc R . .
C12 C -0.30167(18) 0.0147(3) 0.1428(3) 0.0238(10) Uani 1 1 d . . .
H12A H -0.3016 0.0795 0.1297 0.029 Uiso 1 1 calc R . .
C13 C -0.17908(19) 0.3252(3) 0.4957(3) 0.0299(11) Uani 1 1 d . . .
H13A H -0.1913 0.2625 0.4912 0.036 Uiso 1 1 calc R . .
C14 C -0.1993(2) 0.3882(3) 0.5464(3) 0.0322(12) Uani 1 1 d . . .
H14A H -0.2235 0.3685 0.5787 0.039 Uiso 1 1 calc R . .
C15 C -0.18332(19) 0.4801(3) 0.5488(3) 0.0311(11) Uani 1 1 d . . .
H15A H -0.1982 0.5255 0.5799 0.037 Uiso 1 1 calc R . .
C16 C -0.14572(18) 0.5058(3) 0.5060(3) 0.0259(10) Uani 1 1 d . . .
H16A H -0.1339 0.5686 0.5081 0.031 Uiso 1 1 calc R . .
C17 C -0.12551(17) 0.4389(3) 0.4600(3) 0.0204(9) Uani 1 1 d . . .
C18 C -0.08294(18) 0.4562(3) 0.4170(3) 0.0219(10) Uani 1 1 d . . .
C19 C -0.02592(18) 0.5118(3) 0.3597(3) 0.0218(10) Uani 1 1 d . . .
C20 C 0.00656(18) 0.5745(3) 0.3211(3) 0.0220(10) Uani 1 1 d . . .
C21 C 0.05247(18) 0.5400(3) 0.3032(3) 0.0227(10) Uani 1 1 d . . .
H21A H 0.0636 0.4777 0.3192 0.027 Uiso 1 1 calc R . .
C22 C 0.08137(18) 0.5965(3) 0.2626(3) 0.0248(10) Uani 1 1 d . . .
H22A H 0.1130 0.5720 0.2528 0.030 Uiso 1 1 calc R . .
C23 C 0.02376(19) 0.7184(3) 0.2550(3) 0.0256(11) Uani 1 1 d . . .
H23A H 0.0134 0.7809 0.2384 0.031 Uiso 1 1 calc R . .
C24 C -0.00693(18) 0.6669(3) 0.2978(3) 0.0249(10) Uani 1 1 d . . .
H24A H -0.0368 0.6943 0.3111 0.030 Uiso 1 1 calc R . .
C25 C -0.32775(19) 0.8870(3) -0.1482(3) 0.0253(10) Uani 1 1 d . . .
H25A H -0.3606 0.9193 -0.1685 0.030 Uiso 1 1 calc R . .
C26 C -0.2860(2) 0.9150(3) -0.1807(3) 0.0309(11) Uani 1 1 d . . .
H26A H -0.2904 0.9650 -0.2232 0.037 Uiso 1 1 calc R . .
C27 C -0.2380(2) 0.8695(3) -0.1508(3) 0.0287(11) Uani 1 1 d . . .
H27A H -0.2088 0.8886 -0.1715 0.034 Uiso 1 1 calc R . .
C28 C -0.23268(18) 0.7952(3) -0.0897(3) 0.0255(10) Uani 1 1 d . . .
H28A H -0.2000 0.7625 -0.0683 0.031 Uiso 1 1 calc R . .
C29 C -0.27646(18) 0.7703(3) -0.0610(3) 0.0207(10) Uani 1 1 d . . .
C30 C -0.27577(17) 0.6920(3) 0.0015(3) 0.0211(10) Uani 1 1 d . . .
C31 C -0.25562(18) 0.5726(3) 0.0834(3) 0.0212(10) Uani 1 1 d . . .
C32 C -0.22583(18) 0.4942(3) 0.1325(3) 0.0242(10) Uani 1 1 d . . .
C33 C -0.17144(19) 0.4882(3) 0.1462(3) 0.0296(11) Uani 1 1 d . . .
H33A H -0.1536 0.5344 0.1213 0.035 Uiso 1 1 calc R . .
C34 C -0.1431(2) 0.4147(3) 0.1963(3) 0.0287(11) Uani 1 1 d . . .
H34A H -0.1059 0.4118 0.2041 0.034 Uiso 1 1 calc R . .
C35 C -0.21850(18) 0.3514(3) 0.2193(3) 0.0243(10) Uani 1 1 d . . .
H35A H -0.2354 0.3036 0.2441 0.029 Uiso 1 1 calc R . .
C36 C -0.24935(19) 0.4214(3) 0.1696(3) 0.0236(10) Uani 1 1 d . . .
H36A H -0.2867 0.4208 0.1602 0.028 Uiso 1 1 calc R . .
C37 C -0.45414(19) 0.6956(3) 0.1197(3) 0.0246(10) Uani 1 1 d . . .
H37A H -0.4252 0.6541 0.1430 0.030 Uiso 1 1 calc R . .
C38 C -0.49613(19) 0.6923(3) 0.1571(3) 0.0281(11) Uani 1 1 d . . .
H38A H -0.4959 0.6502 0.2054 0.034 Uiso 1 1 calc R . .
C39 C -0.53915(19) 0.7525(3) 0.1222(3) 0.0266(11) Uani 1 1 d . . .
H39A H -0.5689 0.7516 0.1459 0.032 Uiso 1 1 calc R . .
C40 C -0.53742(18) 0.8125(3) 0.0533(3) 0.0250(10) Uani 1 1 d . . .
H40A H -0.5661 0.8542 0.0287 0.030 Uiso 1 1 calc R . .
C41 C -0.49395(17) 0.8126(3) 0.0195(3) 0.0201(10) Uani 1 1 d . . .
C42 C -0.48852(17) 0.8761(3) -0.0530(3) 0.0192(9) Uani 1 1 d . . .
C43 C -0.50015(17) 0.9738(3) -0.1574(3) 0.0188(9) Uani 1 1 d . . .
C44 C -0.52464(18) 1.0414(3) -0.2293(3) 0.0216(10) Uani 1 1 d . . .
C45 C -0.57641(19) 1.0711(3) -0.2438(3) 0.0282(11) Uani 1 1 d . . .
H45A H -0.5969 1.0485 -0.2060 0.034 Uiso 1 1 calc R . .
C46 C -0.59820(19) 1.1334(3) -0.3129(3) 0.0285(11) Uani 1 1 d . . .
H46A H -0.6342 1.1513 -0.3223 0.034 Uiso 1 1 calc R . .
C47 C -0.52110(18) 1.1418(3) -0.3529(3) 0.0241(10) Uani 1 1 d . . .
H47A H -0.5011 1.1672 -0.3904 0.029 Uiso 1 1 calc R . .
C48 C -0.49675(19) 1.0781(3) -0.2867(3) 0.0254(10) Uani 1 1 d . . .
H48A H -0.4611 1.0593 -0.2802 0.030 Uiso 1 1 calc R . .
C61 C 0.6705(4) 0.1693(6) 0.3611(8) 0.032(3) Uiso 0.50 1 d PD A 1
C62 C 0.6856(5) 0.2498(6) 0.4134(8) 0.047(3) Uiso 0.50 1 d PD A 1
H62A H 0.7051 0.2432 0.4761 0.057 Uiso 0.50 1 calc PR A 1
C63 C 0.6735(5) 0.3394(8) 0.3783(9) 0.051(3) Uiso 0.50 1 d PD A 1
H63A H 0.6823 0.3937 0.4153 0.061 Uiso 0.50 1 calc PR A 1
C64 C 0.6467(5) 0.3430(7) 0.2822(8) 0.043(3) Uiso 0.50 1 d PD A 1
H64A H 0.6393 0.4026 0.2542 0.052 Uiso 0.50 1 calc PR A 1
C65 C 0.6309(5) 0.2654(7) 0.2278(9) 0.052(3) Uiso 0.50 1 d PD A 1
H65A H 0.6131 0.2719 0.1642 0.062 Uiso 0.50 1 calc PR A 1
C66 C 0.6414(5) 0.1775(8) 0.2675(8) 0.056(3) Uiso 0.50 1 d PD A 1
H66A H 0.6292 0.1232 0.2319 0.067 Uiso 0.50 1 calc PR A 1
C67 C 0.6880(4) 0.0782(6) 0.4111(7) 0.039(3) Uiso 0.50 1 d PD A 1
H67A H 0.7080 0.0911 0.4749 0.047 Uiso 0.50 1 calc PR A 1
H67B H 0.7107 0.0441 0.3809 0.047 Uiso 0.50 1 calc PR A 1
H67C H 0.6567 0.0404 0.4098 0.047 Uiso 0.50 1 calc PR A 1
C71 C 0.6516(6) 0.2483(7) 0.2767(7) 0.059(4) Uiso 0.50 1 d PD B 2
C72 C 0.6622(7) 0.1645(10) 0.3247(10) 0.075(5) Uiso 0.50 1 d PD B 2
H72A H 0.6584 0.1067 0.2929 0.090 Uiso 0.50 1 calc PR B 2
C73 C 0.6785(5) 0.1672(8) 0.4198(9) 0.057(3) Uiso 0.50 1 d PD B 2
H73A H 0.6864 0.1112 0.4544 0.068 Uiso 0.50 1 calc PR B 2
C74 C 0.6832(5) 0.2535(7) 0.4640(9) 0.054(3) Uiso 0.50 1 d PD B 2
H74A H 0.6952 0.2535 0.5291 0.065 Uiso 0.50 1 calc PR B 2
C75 C 0.6719(5) 0.3375(8) 0.4214(9) 0.052(3) Uiso 0.50 1 d PD B 2
H75A H 0.6737 0.3945 0.4540 0.062 Uiso 0.50 1 calc PR B 2
C76 C 0.6574(6) 0.3328(8) 0.3253(9) 0.053(3) Uiso 0.50 1 d PD B 2
H76A H 0.6512 0.3895 0.2914 0.063 Uiso 0.50 1 calc PR B 2
C77 C 0.6327(5) 0.2423(7) 0.1718(7) 0.042(3) Uiso 0.50 1 d PD B 2
H77A H 0.6311 0.1767 0.1530 0.050 Uiso 0.50 1 calc PR B 2
H77B H 0.6576 0.2761 0.1461 0.050 Uiso 0.50 1 calc PR B 2
H77C H 0.5972 0.2701 0.1493 0.050 Uiso 0.50 1 calc PR B 2
O1 O -0.61266(14) 0.9916(2) -0.6206(3) 0.0390(9) Uani 1 1 d . . .
H1O H -0.6344 1.0315 -0.6109 0.058 Uiso 1 1 d R . .
C56 C -0.5796(2) 0.9610(4) -0.5355(4) 0.0475(15) Uani 1 1 d . . .
H56A H -0.5536 1.0097 -0.5088 0.057 Uiso 1 1 calc R . .
H56B H -0.5610 0.9041 -0.5444 0.057 Uiso 1 1 calc R . .
H56C H -0.6013 0.9480 -0.4941 0.057 Uiso 1 1 calc R . .
O2 O 0.09402(16) 0.2808(2) 0.5602(3) 0.0525(11) Uani 1 1 d . . .
H2O H 0.0894 0.3395 0.5606 0.079 Uiso 1 1 d R . .
C57 C 0.0770(3) 0.2618(4) 0.4652(5) 0.0516(17) Uani 1 1 d . . .
H57C H 0.0485 0.2151 0.4526 0.062 Uiso 1 1 calc R . .
H57B H 0.1069 0.2379 0.4454 0.062 Uiso 1 1 calc R . .
H57A H 0.0636 0.3193 0.4316 0.062 Uiso 1 1 calc R . .
C58 C 0.1487(3) 0.2829(5) 0.2821(6) 0.081(2) Uiso 1 1 d . . .
H58A H 0.1805 0.3209 0.2883 0.097 Uiso 1 1 calc R C 1
H58B H 0.1537 0.2213 0.2577 0.097 Uiso 1 1 calc R C 1
H58C H 0.1425 0.2756 0.3423 0.097 Uiso 1 1 calc R C 1
O3 O 0.1045(4) 0.3271(7) 0.2217(7) 0.065(3) Uiso 0.50 1 d P D 1
H3O H 0.1269 0.3198 0.1914 0.097 Uiso 0.50 1 d PR D 1
O3A O 0.1269(4) 0.3717(8) 0.2489(7) 0.081(3) Uiso 0.50 1 d P D 2
H3OA H 0.1093 0.3476 0.2821 0.122 Uiso 0.50 1 d PR D 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'
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
N2 Mn1 N7 168.23(13) . . ?
N2 Mn1 N10 94.28(13) . 2_545 ?
N7 Mn1 N10 97.37(13) . 2_545 ?
N2 Mn1 N15 92.56(13) . . ?
N7 Mn1 N15 87.83(13) . . ?
N10 Mn1 N15 96.19(13) 2_545 . ?
N2 Mn1 N1 74.38(13) . . ?
N7 Mn1 N1 104.25(13) . . ?
N10 Mn1 N1 88.26(13) 2_545 . ?
N15 Mn1 N1 166.52(14) . . ?
N2 Mn1 N6 95.65(13) . . ?
N7 Mn1 N6 72.61(13) . . ?
N10 Mn1 N6 168.91(13) 2_545 . ?
N15 Mn1 N6 88.29(13) . . ?
N1 Mn1 N6 89.67(13) . . ?
N17 Mn2 N12 169.01(13) . . ?
N17 Mn2 N20 91.47(13) . 2_444 ?
N12 Mn2 N20 89.47(13) . 2_444 ?
N17 Mn2 N5 91.54(13) . 1_565 ?
N12 Mn2 N5 87.44(13) . 1_565 ?
N20 Mn2 N5 176.90(13) 2_444 1_565 ?
N17 Mn2 N16 75.24(13) . . ?
N12 Mn2 N16 115.68(13) . . ?
N20 Mn2 N16 91.94(13) 2_444 . ?
N5 Mn2 N16 89.51(13) 1_565 . ?
N17 Mn2 N11 95.23(13) . . ?
N12 Mn2 N11 73.78(13) . . ?
N20 Mn2 N11 94.45(13) 2_444 . ?
N5 Mn2 N11 84.57(13) 1_565 . ?
N16 Mn2 N11 168.67(12) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Mn1 128.0(3) . . ?
C5 N1 Mn1 113.1(3) . . ?
C6 N2 N3 107.0(3) . . ?
C6 N2 Mn1 113.4(3) . . ?
N3 N2 Mn1 135.0(3) . . ?
C7 N3 N2 104.1(3) . . ?
C7 N4 C6 101.0(3) . . ?
C10 N5 C11 116.3(4) . . ?
C10 N5 Mn2 123.2(3) . 1_545 ?
C11 N5 Mn2 119.2(3) . 1_545 ?
C17 N6 C13 118.3(4) . . ?
C17 N6 Mn1 114.1(3) . . ?
C13 N6 Mn1 127.2(3) . . ?
C18 N7 N8 106.2(3) . . ?
C18 N7 Mn1 113.1(3) . . ?
N8 N7 Mn1 132.3(3) . . ?
C19 N8 N7 105.1(3) . . ?
C18 N9 C19 101.5(3) . . ?
C23 N10 C22 116.0(4) . . ?
C23 N10 Mn1 125.3(3) . 2 ?
C22 N10 Mn1 118.4(3) . 2 ?
C25 N11 C29 118.1(4) . . ?
C25 N11 Mn2 126.8(3) . . ?
C29 N11 Mn2 114.9(3) . . ?
C30 N12 N13 105.8(3) . . ?
C30 N12 Mn2 114.9(3) . . ?
N13 N12 Mn2 138.9(3) . . ?
C31 N13 N12 105.6(3) . . ?
C30 N14 C31 101.3(4) . . ?
C34 N15 C35 116.8(4) . . ?
C34 N15 Mn1 119.0(3) . . ?
C35 N15 Mn1 121.6(3) . . ?
C37 N16 C41 117.8(4) . . ?
C37 N16 Mn2 128.6(3) . . ?
C41 N16 Mn2 113.6(3) . . ?
C42 N17 N18 106.1(3) . . ?
C42 N17 Mn2 114.6(3) . . ?
N18 N17 Mn2 137.4(3) . . ?
C43 N18 N17 104.3(3) . . ?
C42 N19 C43 101.0(4) . . ?
C46 N20 C47 116.2(4) . . ?
C46 N20 Mn2 120.0(3) . 2_454 ?
C47 N20 Mn2 123.7(3) . 2_454 ?
N1 C1 C2 122.9(4) . . ?
C3 C2 C1 118.3(5) . . ?
C4 C3 C2 119.6(4) . . ?
C3 C4 C5 119.4(4) . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 123.4(4) . . ?
N2 C6 N4 112.7(4) . . ?
N2 C6 C5 121.0(4) . . ?
N4 C6 C5 126.1(4) . . ?
N3 C7 N4 115.2(4) . . ?
N3 C7 C8 122.3(4) . . ?
N4 C7 C8 122.4(4) . . ?
C12 C8 C9 116.7(4) . . ?
C12 C8 C7 122.9(4) . . ?
C9 C8 C7 120.4(4) . . ?
C10 C9 C8 119.9(4) . . ?
N5 C10 C9 124.1(4) . . ?
N5 C11 C12 123.0(4) . . ?
C11 C12 C8 120.0(4) . . ?
N6 C13 C14 122.4(4) . . ?
C15 C14 C13 118.4(4) . . ?
C16 C15 C14 119.7(4) . . ?
C15 C16 C17 119.0(4) . . ?
N6 C17 C16 122.1(4) . . ?
N6 C17 C18 113.8(4) . . ?
C16 C17 C18 124.0(4) . . ?
N9 C18 N7 112.9(4) . . ?
N9 C18 C17 128.0(4) . . ?
N7 C18 C17 119.0(4) . . ?
N8 C19 N9 114.3(4) . . ?
N8 C19 C20 119.9(4) . . ?
N9 C19 C20 125.6(4) . . ?
C24 C20 C21 117.3(4) . . ?
C24 C20 C19 123.3(4) . . ?
C21 C20 C19 119.4(4) . . ?
C22 C21 C20 119.8(4) . . ?
N10 C22 C21 123.5(4) . . ?
N10 C23 C24 124.1(4) . . ?
C23 C24 C20 119.2(4) . . ?
N11 C25 C26 122.5(4) . . ?
C27 C26 C25 119.2(4) . . ?
C26 C27 C28 119.4(4) . . ?
C29 C28 C27 118.1(4) . . ?
N11 C29 C28 122.7(4) . . ?
N11 C29 C30 114.5(4) . . ?
C28 C29 C30 122.8(4) . . ?
N12 C30 N14 113.8(4) . . ?
N12 C30 C29 120.8(4) . . ?
N14 C30 C29 125.3(4) . . ?
N13 C31 N14 113.5(4) . . ?
N13 C31 C32 124.0(4) . . ?
N14 C31 C32 122.5(4) . . ?
C33 C32 C36 116.4(4) . . ?
C33 C32 C31 120.5(4) . . ?
C36 C32 C31 123.2(4) . . ?
C32 C33 C34 119.9(4) . . ?
N15 C34 C33 123.5(4) . . ?
N15 C35 C36 123.0(4) . . ?
C35 C36 C32 120.3(4) . . ?
N16 C37 C38 123.5(4) . . ?
C37 C38 C39 118.5(4) . . ?
C40 C39 C38 118.6(4) . . ?
C39 C40 C41 119.9(4) . . ?
N16 C41 C40 121.8(4) . . ?
N16 C41 C42 115.0(4) . . ?
C40 C41 C42 123.3(4) . . ?
N19 C42 N17 113.3(4) . . ?
N19 C42 C41 126.3(4) . . ?
N17 C42 C41 120.4(4) . . ?
N18 C43 N19 115.2(4) . . ?
N18 C43 C44 121.2(4) . . ?
N19 C43 C44 123.5(4) . . ?
C45 C44 C48 116.9(4) . . ?
C45 C44 C43 121.7(4) . . ?
C48 C44 C43 121.4(4) . . ?
C46 C45 C44 119.9(4) . . ?
N20 C46 C45 123.9(4) . . ?
N20 C47 C48 123.5(4) . . ?
C47 C48 C44 119.5(4) . . ?
C62 C61 C66 119.2(9) . . ?
C62 C61 C67 115.6(9) . . ?
C66 C61 C67 125.2(9) . . ?
C63 C62 C61 123.3(11) . . ?
C62 C63 C64 114.6(11) . . ?
C65 C64 C63 124.1(12) . . ?
C64 C65 C66 118.9(12) . . ?
C65 C66 C61 119.7(11) . . ?
C72 C71 C76 119.6(12) . . ?
C72 C71 C77 117.0(10) . . ?
C76 C71 C77 123.4(11) . . ?
C73 C72 C71 118.6(13) . . ?
C72 C73 C74 119.0(13) . . ?
C75 C74 C73 125.4(13) . . ?
C74 C75 C76 114.3(12) . . ?
C71 C76 C75 123.0(12) . . ?
O3 C58 O3A 36.4(5) . . ?
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 N2 2.202(3) . ?
Mn1 N7 2.205(3) . ?
Mn1 N10 2.282(4) 2_545 ?
Mn1 N15 2.282(4) . ?
Mn1 N1 2.304(4) . ?
Mn1 N6 2.310(4) . ?
Mn2 N17 2.181(3) . ?
Mn2 N12 2.214(3) . ?
Mn2 N20 2.271(4) 2_444 ?
Mn2 N5 2.287(4) 1_565 ?
Mn2 N16 2.292(4) . ?
Mn2 N11 2.310(4) . ?
N1 C1 1.339(6) . ?
N1 C5 1.355(5) . ?
N2 C6 1.346(5) . ?
N2 N3 1.361(5) . ?
N3 C7 1.333(5) . ?
N4 C7 1.347(6) . ?
N4 C6 1.346(5) . ?
N5 C10 1.344(6) . ?
N5 C11 1.357(5) . ?
N5 Mn2 2.287(4) 1_545 ?
N6 C17 1.348(5) . ?
N6 C13 1.350(6) . ?
N7 C18 1.350(5) . ?
N7 N8 1.370(5) . ?
N8 C19 1.334(5) . ?
N9 C18 1.349(5) . ?
N9 C19 1.354(6) . ?
N10 C23 1.344(6) . ?
N10 C22 1.359(5) . ?
N10 Mn1 2.282(4) 2 ?
N11 C25 1.344(5) . ?
N11 C29 1.353(5) . ?
N12 C30 1.345(5) . ?
N12 N13 1.367(5) . ?
N13 C31 1.340(5) . ?
N14 C30 1.344(5) . ?
N14 C31 1.364(5) . ?
N15 C34 1.343(6) . ?
N15 C35 1.349(5) . ?
N16 C37 1.327(5) . ?
N16 C41 1.366(5) . ?
N17 C42 1.349(5) . ?
N17 N18 1.368(5) . ?
N18 C43 1.334(5) . ?
N19 C42 1.341(5) . ?
N19 C43 1.345(5) . ?
N20 C46 1.333(6) . ?
N20 C47 1.348(5) . ?
N20 Mn2 2.271(4) 2_454 ?
C1 C2 1.388(6) . ?
C2 C3 1.382(7) . ?
C3 C4 1.374(7) . ?
C4 C5 1.396(6) . ?
C5 C6 1.445(6) . ?
C7 C8 1.465(6) . ?
C8 C12 1.391(6) . ?
C8 C9 1.398(6) . ?
C9 C10 1.365(6) . ?
C11 C12 1.382(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.379(6) . ?
C15 C16 1.379(6) . ?
C16 C17 1.379(6) . ?
C17 C18 1.467(6) . ?
C19 C20 1.471(6) . ?
C20 C24 1.390(6) . ?
C20 C21 1.399(6) . ?
C21 C22 1.371(6) . ?
C23 C24 1.384(6) . ?
C25 C26 1.384(6) . ?
C26 C27 1.375(7) . ?
C27 C28 1.394(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.467(6) . ?
C31 C32 1.448(6) . ?
C32 C33 1.385(6) . ?
C32 C36 1.410(6) . ?
C33 C34 1.386(6) . ?
C35 C36 1.372(6) . ?
C37 C38 1.377(6) . ?
C38 C39 1.399(6) . ?
C39 C40 1.367(6) . ?
C40 C41 1.378(6) . ?
C41 C42 1.467(6) . ?
C43 C44 1.464(6) . ?
C44 C45 1.380(6) . ?
C44 C48 1.393(6) . ?
C45 C46 1.373(6) . ?
C47 C48 1.373(6) . ?
C61 C62 1.393(9) . ?
C61 C66 1.414(9) . ?
C61 C67 1.515(8) . ?
C62 C63 1.391(9) . ?
C63 C64 1.430(9) . ?
C64 C65 1.377(9) . ?
C65 C66 1.390(9) . ?
C71 C72 1.391(9) . ?
C71 C76 1.404(9) . ?
C71 C77 1.531(9) . ?
C72 C73 1.386(9) . ?
C73 C74 1.396(9) . ?
C74 C75 1.358(9) . ?
C75 C76 1.404(9) . ?
O1 C56 1.405(6) . ?
O2 C57 1.410(7) . ?
C58 O3 1.407(11) . ?
C58 O3A 1.427(12) . ?
