#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500259.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_4500259
loop_
_publ_author_name
'Li, Baiyan'
'Yang, Fen'
'Li, Guanghua'
'Liu, Dan'
'Zhou, Qi'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Construction of Coordination Polymers Based on Bent
 4-Amino-3,5-bis(3-carboxyphenyl)-1,2,4-triazole Ligand: Diverse
 Structural Topology and Photoluminescent and Magnetic Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1475
_journal_paper_doi               10.1021/cg101335a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C48 H47 Mn3.50 N12 O21'
_chemical_formula_sum            'C48 H47 Mn3.5 N12 O21'
_chemical_formula_weight         1320.27
_chemical_melting_point          ?
_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-97
_cell_angle_alpha                96.09(3)
_cell_angle_beta                 94.38(3)
_cell_angle_gamma                92.40(3)
_cell_formula_units_Z            2
_cell_length_a                   11.135(2)
_cell_length_b                   11.234(2)
_cell_length_c                   21.495(4)
_cell_measurement_reflns_used    8952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      8.54
_cell_volume                     2662.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         8.54
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1349
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1087
_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)+(0.0820P)²+31.7582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2714
_refine_ls_wR_factor_ref         0.2864
_reflns_number_gt                6187
_reflns_number_total             8952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101335a_si_002.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2662.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H47 Mn3.50 N12 O21'
_cod_database_code               4500259
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_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 0.02572(16) 0.28553(14) 0.12862(7) 0.0469(5) Uani 1 1 d . . .
Mn2 Mn 0.04651(12) 0.60940(12) 0.14970(6) 0.0343(4) Uani 1 1 d . . .
Mn3 Mn -0.02597(12) 0.45634(11) 0.27446(6) 0.0309(4) Uani 1 1 d . . .
Mn4 Mn 0.0000 0.5000 0.5000 0.0287(5) Uani 1 2 d S . .
O1 O 0.0329(6) 0.2881(6) 0.3060(3) 0.0470(17) Uani 1 1 d . . .
O2 O 0.0736(8) 0.2050(8) 0.2120(4) 0.062(2) Uani 1 1 d . . .
O3 O 0.0799(7) 0.3610(6) 0.7006(3) 0.0494(18) Uani 1 1 d . . .
O4 O 0.0707(7) 0.2880(7) 0.7929(4) 0.060(2) Uani 1 1 d . . .
O5 O 0.1932(7) 0.5919(8) 0.2186(4) 0.064(2) Uani 1 1 d . . .
O6 O 0.1528(7) 0.5241(7) 0.3082(4) 0.059(2) Uani 1 1 d . . .
O7 O 0.2422(9) 0.6545(10) 0.7731(5) 0.088(3) Uani 1 1 d . . .
O8 O 0.1847(7) 0.5872(7) 0.6755(5) 0.060(2) Uani 1 1 d . . .
O9 O 0.2165(11) 0.3302(9) 0.1226(6) 0.103(4) Uani 1 1 d U . .
O10 O 0.1405(8) 0.4860(12) 0.0844(4) 0.086(3) Uani 1 1 d . . .
O11 O 0.8590(10) 1.2381(9) -0.1240(6) 0.090(3) Uani 1 1 d . . .
O12 O 0.9117(10) 1.1026(13) -0.0622(6) 0.104(4) Uani 1 1 d . . .
O13 O -0.0860(8) 0.6111(9) 0.0643(4) 0.069(2) Uani 1 1 d . . .
O14 O -0.1026(10) 0.3476(10) 0.0400(5) 0.086(3) Uani 1 1 d . . .
O15 O 0.0514(10) 0.1480(10) 0.0529(4) 0.084(3) Uani 1 1 d . . .
O16 O -0.1589(9) 0.1901(11) 0.1387(5) 0.086(3) Uani 1 1 d . . .
O17 O -0.0378(6) 0.4457(5) 0.1762(3) 0.0371(14) Uani 1 1 d . . .
O18 O 0.042(3) 0.3745(12) 0.5657(6) 0.230(15) Uani 1 1 d . A 1
O19 O 0.1404(10) 0.6182(13) 0.5517(6) 0.110(4) Uani 1 1 d . A 1
O20 O -0.1080(11) 0.6046(15) 0.5647(5) 0.120(5) Uani 1 1 d . A .
N1 N 0.1214(7) -0.1357(6) 0.5334(4) 0.0371(18) Uani 1 1 d . . .
N2 N 0.1123(8) -0.1476(7) 0.4689(4) 0.0398(18) Uani 1 1 d . . .
N3 N 0.1659(7) 0.0373(6) 0.5032(4) 0.0335(17) Uani 1 1 d . . .
N4 N 0.2161(11) 0.1558(7) 0.5045(4) 0.060(3) Uani 1 1 d . . .
H4A H 0.2336 0.1828 0.4701 0.080 Uiso 1 1 calc . . .
H4B H 0.2291 0.2006 0.5396 0.080 Uiso 1 1 calc . . .
N5 N 0.6465(7) 0.6004(7) 0.4720(4) 0.0396(18) Uani 1 1 d . . .
N6 N 0.6530(6) 0.6135(7) 0.5366(4) 0.0401(18) Uani 1 1 d . . .
N7 N 0.4795(6) 0.6740(7) 0.5008(4) 0.0366(18) Uani 1 1 d . . .
N8 N 0.3686(8) 0.7306(11) 0.4981(4) 0.060(3) Uani 1 1 d . . .
H8A H 0.3343 0.7440 0.4625 0.080 Uiso 1 1 calc . . .
H8B H 0.3353 0.7516 0.5321 0.080 Uiso 1 1 calc . . .
N9 N 0.3747(10) 0.8373(12) -0.0609(6) 0.077(3) Uani 1 1 d . . .
N10 N 0.3638(12) 0.7531(10) -0.0242(5) 0.070(3) Uani 1 1 d . . .
N11 N 0.5420(9) 0.7891(10) -0.0112(5) 0.060(3) Uani 1 1 d D . .
N12 N 0.6716(13) 0.7936(13) 0.0023(6) 0.100(5) Uani 1 1 d D . .
H12B H 0.719(4) 0.736(3) 0.005(3) 0.080 Uiso 1 1 d D . .
H12A H 0.702(3) 0.850(3) 0.0306(14) 0.080 Uiso 1 1 d D . .
C1 C 0.1553(7) -0.0238(8) 0.5534(4) 0.0309(19) Uani 1 1 d . . .
C2 C 0.1417(8) -0.0407(7) 0.4512(4) 0.0311(19) Uani 1 1 d . . .
C3 C 0.1741(8) 0.0228(8) 0.6209(4) 0.036(2) Uani 1 1 d . . .
C4 C 0.1371(8) 0.1318(8) 0.6451(5) 0.037(2) Uani 1 1 d . . .
H4 H 0.1063 0.1843 0.6179 0.080 Uiso 1 1 calc . . .
C5 C 0.1447(8) 0.1649(8) 0.7091(5) 0.038(2) Uani 1 1 d . . .
C6 C 0.1918(11) 0.0879(9) 0.7490(5) 0.051(3) Uani 1 1 d . . .
H6 H 0.1962 0.1090 0.7921 0.080 Uiso 1 1 calc . . .
C7 C 0.2334(12) -0.0228(10) 0.7248(5) 0.055(3) Uani 1 1 d . . .
H7 H 0.2675 -0.0737 0.7519 0.080 Uiso 1 1 calc . . .
C8 C 0.2240(10) -0.0551(9) 0.6622(5) 0.048(3) Uani 1 1 d . . .
H8 H 0.2503 -0.1289 0.6463 0.080 Uiso 1 1 calc . . .
C9 C 0.0952(9) 0.2806(9) 0.7361(5) 0.041(2) Uani 1 1 d . . .
C10 C 0.1463(8) -0.0216(8) 0.3851(4) 0.0328(19) Uani 1 1 d . . .
C11 C 0.1076(8) 0.0839(8) 0.3607(4) 0.034(2) Uani 1 1 d . . .
H11 H 0.0818 0.1468 0.3873 0.080 Uiso 1 1 calc . . .
C12 C 0.1085(8) 0.0926(8) 0.2971(4) 0.0324(19) Uani 1 1 d . . .
C13 C 0.1487(10) -0.0014(9) 0.2587(5) 0.046(2) Uani 1 1 d . . .
H13 H 0.1504 0.0055 0.2160 0.080 Uiso 1 1 calc . . .
C14 C 0.1858(12) -0.1035(11) 0.2810(6) 0.060(3) Uani 1 1 d . . .
H14 H 0.2109 -0.1657 0.2537 0.080 Uiso 1 1 calc . . .
C15 C 0.1863(10) -0.1145(9) 0.3447(5) 0.047(3) Uani 1 1 d . . .
H15 H 0.2132 -0.1835 0.3604 0.080 Uiso 1 1 calc . . .
C16 C 0.0688(8) 0.2037(8) 0.2695(5) 0.036(2) Uani 1 1 d . . .
C17 C 0.5406(7) 0.6369(8) 0.4515(4) 0.0320(19) Uani 1 1 d . . .
C18 C 0.5520(8) 0.6585(8) 0.5543(4) 0.036(2) Uani 1 1 d . . .
C19 C 0.5009(8) 0.6363(9) 0.3844(4) 0.037(2) Uani 1 1 d . . .
C20 C 0.3832(8) 0.6052(9) 0.3616(5) 0.039(2) Uani 1 1 d . . .
H20 H 0.3266 0.5857 0.3891 0.080 Uiso 1 1 calc . . .
C21 C 0.3486(9) 0.6028(8) 0.2976(5) 0.040(2) Uani 1 1 d . . .
C22 C 0.4351(10) 0.6297(10) 0.2580(5) 0.049(3) Uani 1 1 d . . .
H22 H 0.4130 0.6284 0.2153 0.080 Uiso 1 1 calc . . .
C23 C 0.5527(11) 0.6583(11) 0.2797(6) 0.058(3) Uani 1 1 d . . .
H23 H 0.6092 0.6755 0.2519 0.080 Uiso 1 1 calc . . .
C24 C 0.5880(10) 0.6618(11) 0.3438(5) 0.050(3) Uani 1 1 d . . .
H24 H 0.6678 0.6807 0.3590 0.080 Uiso 1 1 calc . . .
C25 C 0.2218(9) 0.5711(9) 0.2739(5) 0.042(2) Uani 1 1 d . . .
C26 C 0.5220(8) 0.6875(9) 0.6180(5) 0.041(2) Uani 1 1 d . . .
C27 C 0.4090(8) 0.6531(8) 0.6359(5) 0.037(2) Uani 1 1 d . . .
H27 H 0.3514 0.6137 0.6064 0.080 Uiso 1 1 calc . . .
C28 C 0.3827(9) 0.6782(9) 0.6983(5) 0.045(2) Uani 1 1 d . . .
C29 C 0.4662(11) 0.7378(11) 0.7410(6) 0.057(3) Uani 1 1 d . . .
H29 H 0.4468 0.7582 0.7820 0.080 Uiso 1 1 calc . . .
C30 C 0.5781(13) 0.7679(14) 0.7245(6) 0.075(4) Uani 1 1 d . . .
H30 H 0.6359 0.8044 0.7548 0.080 Uiso 1 1 calc . . .
C31 C 0.6066(10) 0.7445(12) 0.6626(6) 0.061(3) Uani 1 1 d . . .
H31 H 0.6825 0.7674 0.6513 0.080 Uiso 1 1 calc . . .
C32 C 0.2611(11) 0.6353(11) 0.7167(7) 0.059(3) Uani 1 1 d . . .
C33 C 0.4549(15) 0.7243(13) 0.0029(6) 0.068(3) Uani 1 1 d . . .
C34 C 0.4894(13) 0.8666(14) -0.0553(7) 0.071(4) Uani 1 1 d . . .
C35 C 0.4646(13) 0.6289(13) 0.0488(7) 0.071(4) Uani 1 1 d . . .
C36 C 0.3711(12) 0.5728(9) 0.0620(5) 0.054(3) Uani 1 1 d . . .
H36 H 0.3000 0.6010 0.0450 0.064 Uiso 1 1 calc . . .
C37 C 0.3529(8) 0.4776(8) 0.0969(5) 0.038(2) Uani 1 1 d . . .
C38 C 0.4552(13) 0.4384(13) 0.1254(6) 0.074(4) Uani 1 1 d D . .
H38 H 0.4535 0.3744 0.1494 0.088 Uiso 1 1 calc . . .
C39 C 0.5682(11) 0.5035(14) 0.1157(7) 0.099(7) Uani 1 1 d D . .
H39 H 0.6427 0.4860 0.1342 0.119 Uiso 1 1 calc . . .
C40 C 0.5542(17) 0.5937(13) 0.0763(6) 0.075(4) Uani 1 1 d D . .
H40 H 0.6259 0.6344 0.0698 0.090 Uiso 1 1 calc . . .
C41 C 0.2260(12) 0.4282(12) 0.1007(6) 0.060(3) Uani 1 1 d . . .
C42 C 0.5380(14) 0.9568(10) -0.0907(7) 0.069(4) Uani 1 1 d . . .
C43 C 0.6742(14) 1.0044(10) -0.0743(6) 0.068(4) Uani 1 1 d D . .
H43 H 0.7254 0.9731 -0.0447 0.080 Uiso 1 1 calc . . .
C44 C 0.7101(10) 1.0950(8) -0.1073(5) 0.043(2) Uani 1 1 d . . .
C45 C 0.6304(12) 1.1335(12) -0.1499(6) 0.066(3) Uani 1 1 d . . .
H45 H 0.6606 1.1917 -0.1730 0.080 Uiso 1 1 calc . . .
C46 C 0.5112(18) 1.0993(18) -0.1641(9) 0.098(5) Uani 1 1 d . . .
H46 H 0.4593 1.1343 -0.1921 0.080 Uiso 1 1 calc . . .
C47 C 0.4824(16) 1.0160(15) -0.1348(7) 0.083(5) Uani 1 1 d . . .
H47 H 0.4033 0.9870 -0.1457 0.080 Uiso 1 1 calc . . .
C48 C 0.8339(11) 1.1555(11) -0.0964(5) 0.054(3) Uani 1 1 d . . .
O1W O 0.144(2) 0.071(3) 0.9026(9) 0.117(10) Uani 0.50 1 d P . .
O2W O 0.481(5) 1.003(5) 0.557(2) 0.198(19) Uani 0.50 1 d P . .
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
O2 Mn1 O17 95.4(3) . .
O2 Mn1 O15 104.5(4) . .
O17 Mn1 O15 159.1(3) . .
O2 Mn1 O9 88.5(4) . .
O17 Mn1 O9 103.3(3) . .
O15 Mn1 O9 83.8(4) . .
O2 Mn1 O16 81.8(4) . .
O17 Mn1 O16 88.7(3) . .
O15 Mn1 O16 87.9(4) . .
O9 Mn1 O16 165.2(4) . .
O2 Mn1 O14 158.9(4) . .
O17 Mn1 O14 82.0(3) . .
O15 Mn1 O14 77.2(4) . .
O9 Mn1 O14 112.5(4) . .
O16 Mn1 O14 77.2(4) . .
O11 Mn2 O5 88.4(4) 2_675 .
O11 Mn2 O4 94.4(4) 2_675 2_566
O5 Mn2 O4 99.7(3) . 2_566
O11 Mn2 O17 175.7(3) 2_675 .
O5 Mn2 O17 88.5(3) . .
O4 Mn2 O17 89.1(3) 2_566 .
O11 Mn2 O10 92.2(4) 2_675 .
O5 Mn2 O10 87.0(4) . .
O4 Mn2 O10 170.7(4) 2_566 .
O17 Mn2 O10 84.6(4) . .
O11 Mn2 O13 89.8(4) 2_675 .
O5 Mn2 O13 169.5(3) . .
O4 Mn2 O13 90.8(3) 2_566 .
O17 Mn2 O13 92.7(3) . .
O10 Mn2 O13 82.7(4) . .
O17 Mn3 O6 107.6(3) . .
O17 Mn3 O1 110.5(3) . .
O6 Mn3 O1 84.5(3) . .
O17 Mn3 O3 101.5(3) . 2_566
O6 Mn3 O3 85.7(3) . 2_566
O1 Mn3 O3 148.0(3) . 2_566
O17 Mn3 O8 120.8(3) . 2_566
O6 Mn3 O8 131.5(4) . 2_566
O1 Mn3 O8 82.2(3) . 2_566
O3 Mn3 O8 81.8(3) 2_566 2_566
O18 Mn4 O18 180.0(5) . 2_566
O18 Mn4 O19 86.8(8) . .
O18 Mn4 O19 93.2(8) 2_566 .
O18 Mn4 O19 93.2(8) . 2_566
O18 Mn4 O19 86.8(8) 2_566 2_566
O19 Mn4 O19 180.000(1) . 2_566
O18 Mn4 O20 87.1(7) . 2_566
O18 Mn4 O20 92.9(7) 2_566 2_566
O19 Mn4 O20 99.9(5) . 2_566
O19 Mn4 O20 80.1(5) 2_566 2_566
O18 Mn4 O20 92.9(7) . .
O18 Mn4 O20 87.1(7) 2_566 .
O19 Mn4 O20 80.1(5) . .
O19 Mn4 O20 99.9(5) 2_566 .
O20 Mn4 O20 180.0(4) 2_566 .
C16 O1 Mn3 123.1(6) . .
C16 O2 Mn1 149.1(8) . .
C9 O3 Mn3 127.6(6) . 2_566
C9 O4 Mn2 136.2(7) . 2_566
C25 O5 Mn2 145.4(8) . .
C25 O6 Mn3 122.1(7) . .
C32 O8 Mn3 105.4(7) . 2_566
C41 O9 Mn1 108.3(11) . .
C41 O10 Mn2 124.0(8) . .
C48 O11 Mn2 160.5(11) . 2_675
Mn3 O17 Mn1 115.8(3) . .
Mn3 O17 Mn2 108.2(3) . .
Mn1 O17 Mn2 113.3(3) . .
C1 N1 N2 108.1(7) . .
C2 N2 N1 107.3(7) . .
C2 N3 C1 107.8(7) . .
C2 N3 N4 125.2(7) . .
C1 N3 N4 126.0(8) . .
N3 N4 H4A 120.0 . .
N3 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C17 N5 N6 107.8(7) . .
C18 N6 N5 108.1(7) . .
C17 N7 C18 106.9(7) . .
C17 N7 N8 125.9(8) . .
C18 N7 N8 126.8(8) . .
N7 N8 H8A 120.0 . .
N7 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C34 N9 N10 104.0(12) . .
C33 N10 N9 117.0(13) . .
C33 N11 N12 135.0(12) . .
C33 N11 C34 105.5(11) . .
N12 N11 C34 119.2(12) . .
N11 N12 H12B 129(3) . .
N11 N12 H12A 116(3) . .
H12B N12 H12A 105(3) . .
N1 C1 N3 108.5(8) . .
N1 C1 C3 123.5(8) . .
N3 C1 C3 127.9(8) . .
N2 C2 N3 108.2(8) . .
N2 C2 C10 122.1(8) . .
N3 C2 C10 129.7(8) . .
C4 C3 C8 119.2(9) . .
C4 C3 C1 123.6(8) . .
C8 C3 C1 117.0(8) . .
C3 C4 C5 121.1(8) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 119.3(9) . .
C6 C5 C9 119.4(9) . .
C4 C5 C9 121.2(9) . .
C5 C6 C7 120.3(9) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 120.0(9) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C3 120.1(9) . .
C7 C8 H8 119.9 . .
C3 C8 H8 119.9 . .
O3 C9 O4 125.0(9) . .
O3 C9 C5 117.8(9) . .
O4 C9 C5 117.2(9) . .
C15 C10 C11 119.6(8) . .
C15 C10 C2 117.6(8) . .
C11 C10 C2 122.8(8) . .
C12 C11 C10 119.4(8) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C13 C12 C11 119.2(8) . .
C13 C12 C16 119.8(8) . .
C11 C12 C16 121.0(8) . .
C14 C13 C12 122.3(9) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C15 119.7(10) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C10 119.7(9) . .
C14 C15 H15 120.1 . .
C10 C15 H15 120.1 . .
O2 C16 O1 124.9(9) . .
O2 C16 C12 117.0(9) . .
O1 C16 C12 118.1(8) . .
N5 C17 N7 109.2(8) . .
N5 C17 C19 123.6(8) . .
N7 C17 C19 127.2(8) . .
N6 C18 N7 107.9(8) . .
N6 C18 C26 126.3(8) . .
N7 C18 C26 125.8(8) . .
C20 C19 C24 120.7(9) . .
C20 C19 C17 121.5(8) . .
C24 C19 C17 117.7(8) . .
C19 C20 C21 120.4(9) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 118.4(9) . .
C22 C21 C25 121.7(9) . .
C20 C21 C25 119.9(10) . .
C23 C22 C21 121.8(10) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C24 120.2(10) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C19 C24 C23 118.5(10) . .
C19 C24 H24 120.8 . .
C23 C24 H24 120.8 . .
O6 C25 O5 124.8(9) . .
O6 C25 C21 119.4(9) . .
O5 C25 C21 115.8(10) . .
C31 C26 C27 119.2(10) . .
C31 C26 C18 120.3(9) . .
C27 C26 C18 120.4(9) . .
C26 C27 C28 119.8(9) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C29 C28 C27 119.9(9) . .
C29 C28 C32 121.6(11) . .
C27 C28 C32 118.5(11) . .
C28 C29 C30 120.6(11) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C31 120.6(12) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C26 C31 C30 119.7(10) . .
C26 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
O8 C32 O7 123.5(11) . .
O8 C32 C28 119.5(12) . .
O7 C32 C28 117.0(13) . .
N10 C33 N11 108.4(13) . .
N10 C33 C35 126.4(14) . .
N11 C33 C35 125.2(14) . .
N9 C34 C42 120.6(14) . .
N9 C34 N11 105.1(12) . .
C42 C34 N11 134.3(13) . .
C40 C35 C36 110.3(15) . .
C40 C35 C33 129.4(14) . .
C36 C35 C33 120.3(14) . .
C35 C36 C37 133.1(13) . .
C35 C36 C40 34.2(9) . .
C37 C36 C40 98.9(9) . .
C35 C36 H36 113.5 . .
C37 C36 H36 113.5 . .
C40 C36 H36 147.5 . .
C38 C37 C36 114.8(11) . .
C38 C37 C41 126.3(11) . .
C36 C37 C41 118.9(10) . .
C37 C38 C39 115.9(11) . .
C37 C38 H38 122.0 . .
C39 C38 H38 122.0 . .
C40 C39 C38 114.2(11) . .
C40 C39 H39 122.9 . .
C38 C39 H39 122.9 . .
C35 C40 C39 131.5(16) . .
C35 C40 C36 35.4(9) . .
C39 C40 C36 96.1(10) . .
C35 C40 H40 114.3 . .
C39 C40 H40 114.3 . .
C36 C40 H40 149.6 . .
O10 C41 O9 124.4(13) . .
O10 C41 C37 119.7(12) . .
O9 C41 C37 115.9(13) . .
C47 C42 C34 129.5(15) . .
C47 C42 C43 111.7(12) . .
C34 C42 C43 118.6(13) . .
C44 C43 C42 114.6(13) . .
C44 C43 H43 122.7 . .
C42 C43 H43 122.7 . .
C45 C44 C43 118.5(12) . .
C45 C44 C48 119.0(10) . .
C43 C44 C48 122.4(11) . .
C44 C45 C46 129.3(14) . .
C44 C45 H45 115.3 . .
C46 C45 H45 115.3 . .
C47 C46 C45 110.4(16) . .
C47 C46 H46 124.8 . .
C45 C46 H46 124.8 . .
C46 C47 C42 135.2(18) . .
C46 C47 H47 112.4 . .
C42 C47 H47 112.4 . .
O11 C48 O12 123.9(13) . .
O11 C48 C44 120.0(12) . .
O12 C48 C44 115.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.134(7) .
Mn1 O17 2.147(6) .
Mn1 O15 2.166(9) .
Mn1 O9 2.179(11) .
Mn1 O16 2.314(10) .
Mn1 O14 2.471(11) .
Mn2 O11 2.118(9) 2_675
Mn2 O5 2.150(8) .
Mn2 O4 2.151(7) 2_566
Mn2 O17 2.178(6) .
Mn2 O10 2.218(9) .
Mn2 O13 2.267(8) .
Mn3 O17 2.097(6) .
Mn3 O6 2.146(7) .
Mn3 O1 2.184(6) .
Mn3 O3 2.185(7) 2_566
Mn3 O8 2.202(7) 2_566
Mn4 O18 2.140(12) .
Mn4 O18 2.140(12) 2_566
Mn4 O19 2.166(10) .
Mn4 O19 2.166(10) 2_566
Mn4 O20 2.189(10) 2_566
Mn4 O20 2.189(10) .
O1 C16 1.264(12) .
O2 C16 1.242(12) .
O3 C9 1.253(12) .
O3 Mn3 2.185(7) 2_566
O4 C9 1.265(12) .
O4 Mn2 2.151(7) 2_566
O5 C25 1.256(13) .
O6 C25 1.244(13) .
O7 C32 1.244(17) .
O8 C32 1.243(17) .
O8 Mn3 2.202(7) 2_566
O9 C41 1.246(16) .
O10 C41 1.224(17) .
O11 C48 1.188(14) .
O11 Mn2 2.118(9) 2_675
O12 C48 1.297(16) .
N1 C1 1.315(12) .
N1 N2 1.373(11) .
N2 C2 1.334(11) .
N3 C2 1.348(12) .
N3 C1 1.349(11) .
N3 N4 1.419(11) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N5 C17 1.324(11) .
N5 N6 1.377(11) .
N6 C18 1.318(12) .
N7 C17 1.342(12) .
N7 C18 1.385(12) .
N7 N8 1.413(11) .
N8 H8A 0.8600 .
N8 H8B 0.8600 .
N9 C34 1.299(18) .
N9 N10 1.301(16) .
N10 C33 1.204(18) .
N11 C33 1.262(18) .
N11 N12 1.448(15) .
N11 C34 1.460(18) .
N12 H12B 0.85(2) .
N12 H12A 0.87(2) .
C1 C3 1.484(13) .
C2 C10 1.464(13) .
C3 C4 1.371(13) .
C3 C8 1.412(14) .
C4 C5 1.383(14) .
C4 H4 0.9300 .
C5 C6 1.373(15) .
C5 C9 1.509(13) .
C6 C7 1.407(15) .
C6 H6 0.9300 .
C7 C8 1.351(15) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C10 C15 1.395(13) .
C10 C11 1.415(12) .
C11 C12 1.382(13) .
C11 H11 0.9300 .
C12 C13 1.381(14) .
C12 C16 1.507(13) .
C13 C14 1.356(16) .
C13 H13 0.9300 .
C14 C15 1.387(16) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C19 1.474(13) .
C18 C26 1.442(14) .
C19 C20 1.381(13) .
C19 C24 1.394(14) .
C20 C21 1.398(14) .
C20 H20 0.9300 .
C21 C22 1.379(16) .
C21 C25 1.480(14) .
C22 C23 1.370(17) .
C22 H22 0.9300 .
C23 C24 1.399(16) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C31 1.377(15) .
C26 C27 1.395(13) .
C27 C28 1.397(15) .
C27 H27 0.9300 .
C28 C29 1.358(17) .
C28 C32 1.513(15) .
C29 C30 1.360(18) .
C29 H29 0.9300 .
C30 C31 1.392(18) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 C35 1.53(2) .
C34 C42 1.443(19) .
C35 C40 1.22(2) .
C35 C36 1.261(18) .
C36 C37 1.386(14) .
C36 C40 2.04(2) .
C36 H36 0.9300 .
C37 C38 1.364(17) .
C37 C41 1.508(16) .
C38 C39 1.469(16) .
C38 H38 0.9300 .
C39 C40 1.394(16) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C42 C47 1.34(2) .
C42 C43 1.59(2) .
C43 C44 1.364(15) .
C43 H43 0.9300 .
C44 C45 1.343(18) .
C44 C48 1.502(16) .
C45 C46 1.37(2) .
C45 H45 0.9300 .
C46 C47 1.23(2) .
C46 H46 0.9300 .
C47 H47 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A N6 0.86 2.59 3.160(12) 124.7 2_666
N4 H4B N5 0.86 2.62 3.055(12) 112.2 2_666
