#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:49:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179349 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324606.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_4324606
loop_
_publ_author_name
'Tian-Fu Liu'
'Jian Lü'
'Chongbin Tian'
'Minna Cao'
'Zujin Lin'
'Rong Cao'
_publ_section_title
;
 Porous Anionic, Cationic, and Neutral Metal-Carboxylate Frameworks
 Constructed from Flexible Tetrapodal Ligands: Syntheses, Structures,
 Ion-Exchanges, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2264
_journal_page_last               2271
_journal_paper_doi               10.1021/ic1019229
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C102 H48 Mn3 N10 O32'
_chemical_formula_weight         2090.32
_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                108.244(2)
_cell_angle_beta                 101.663(4)
_cell_angle_gamma                102.559(2)
_cell_formula_units_Z            1
_cell_length_a                   11.775(3)
_cell_length_b                   16.113(5)
_cell_length_c                   16.346(5)
_cell_measurement_reflns_used    6622
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.3536
_cell_volume                     2750.1(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21398
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1061
_exptl_crystal_size_max          0.5600
_exptl_crystal_size_mid          0.5400
_exptl_crystal_size_min          0.4600
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.014
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0951P)²+0.1130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                9612
_reflns_number_total             11767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019229_si_002_2.cif
_cod_data_source_block           compound2
_cod_database_code               4324606
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 0.18914(3) 0.895251(18) 0.390359(18) 0.05193(8) Uani 1 1 d . . .
O1 O 0.4850(2) 0.48812(15) 0.1618(2) 0.1287(10) Uani 1 1 d . . .
N1 N 0.0707(4) 0.1350(4) 0.4643(4) 0.199(2) Uani 1 1 d . . .
C1 C 0.4564(2) 0.33966(13) 0.05618(14) 0.0617(5) Uani 1 1 d . . .
Mn2 Mn 0.5000 1.0000 0.5000 0.04845(10) Uani 1 2 d S . .
O2 O 0.47283(14) 0.86937(10) 0.41177(10) 0.0679(4) Uani 1 1 d . . .
N2 N 0.1109(12) 0.4338(11) 0.3516(9) 0.256(8) Uani 0.50 1 d P A -1
C2 C 0.3980(2) 0.41305(16) 0.09817(19) 0.0809(8) Uani 1 1 d . . .
H2A H 0.3544 0.4303 0.0507 0.097 Uiso 1 1 calc R . .
H2B H 0.3382 0.3879 0.1257 0.097 Uiso 1 1 calc R . .
O3 O 0.27732(15) 0.81304(11) 0.32933(12) 0.0795(5) Uani 1 1 d . . .
N3 N 0.1538(7) 0.4143(5) 0.3233(6) 0.128(3) Uani 0.50 1 d P . .
C3 C 0.4513(3) 0.56513(18) 0.1988(2) 0.0996(10) Uani 1 1 d . . .
O4 O 0.67441(18) 0.40528(12) 0.12362(15) 0.0949(6) Uani 1 1 d . . .
N4 N 0.6492(8) 0.3356(5) 0.4609(5) 0.133(3) Uani 0.50 1 d P . .
C4 C 0.5466(3) 0.6389(2) 0.2584(3) 0.1276(16) Uani 1 1 d . . .
H4 H 0.6274 0.6352 0.2683 0.153 Uiso 1 1 calc R . .
O5 O 1.02853(16) 0.81445(11) 0.28002(14) 0.0832(6) Uani 1 1 d . . .
N5 N 0.6124(12) 0.3740(9) 0.4452(7) 0.198(6) Uani 0.50 1 d P B -1
O6 O 1.06102(19) 0.77904(15) 0.39942(14) 0.0957(7) Uani 1 1 d . . .
N6 N 0.0893(9) 0.7308(10) 0.0407(7) 0.237(5) Uani 0.50 1 d P C -1
C6 C 0.4073(2) 0.72468(14) 0.29357(15) 0.0666(6) Uani 1 1 d . . .
O7 O 0.41267(16) 0.20664(11) -0.07427(10) 0.0769(5) Uani 1 1 d . . .
N7 N 0.0667(4) 0.7725(4) 0.0530(4) 0.0846(16) Uani 0.50 1 d P . .
C7 C 0.3118(2) 0.65030(16) 0.23233(18) 0.0782(7) Uani 1 1 d . . .
H7 H 0.2310 0.6538 0.2233 0.094 Uiso 1 1 calc R . .
O8 O 0.31788(14) -0.04230(10) -0.48136(9) 0.0636(4) Uani 1 1 d . . .
N8 N 0.2112(8) 0.9193(5) -0.0968(4) 0.267(4) Uani 1 1 d . . .
C8 C 0.3332(3) 0.57033(18) 0.1838(2) 0.0886(9) Uani 1 1 d . . .
H8 H 0.2676 0.5198 0.1408 0.106 Uiso 1 1 calc R . .
O9 O 0.14208(15) -0.01659(12) -0.49202(10) 0.0754(5) Uani 1 1 d . . .
C9 C 0.3849(2) 0.81021(13) 0.34962(14) 0.0620(5) Uani 1 1 d . . .
O10 O 0.35888(15) 0.23414(11) 0.11532(11) 0.0760(5) Uani 1 1 d . . .
C10 C 0.5783(2) 0.38177(17) 0.04456(18) 0.0749(7) Uani 1 1 d . . .
H10A H 0.5927 0.3375 -0.0069 0.090 Uiso 1 1 calc R . .
H10B H 0.5764 0.4373 0.0311 0.090 Uiso 1 1 calc R . .
O11 O 0.22539(16) -0.00161(11) 0.34592(12) 0.0758(5) Uani 1 1 d . . .
C11 C 0.7511(2) 0.49254(15) 0.16713(18) 0.0724(7) Uani 1 1 d . . .
O12 O 0.42798(15) 0.04001(11) 0.39641(10) 0.0696(4) Uani 1 1 d . . .
C12 C 0.7857(2) 0.55092(15) 0.12457(17) 0.0719(7) Uani 1 1 d . . .
H12 H 0.7538 0.5318 0.0612 0.086 Uiso 1 1 calc R . .
O13 O 0.2005(8) 0.3428(4) 0.4113(4) 0.308(4) Uani 1 1 d . . .
C13 C 0.8666(2) 0.63703(16) 0.17378(17) 0.0707(6) Uani 1 1 d . . .
H13 H 0.8893 0.6772 0.1440 0.085 Uiso 1 1 calc R . .
O14 O 0.7386(4) 0.3604(3) 0.3631(3) 0.1906(17) Uani 1 1 d . . .
C14 C 0.9152(2) 0.66578(16) 0.26591(16) 0.0694(6) Uani 1 1 d . . .
O15 O -0.0991(3) 0.6632(3) -0.0342(2) 0.1612(14) Uani 1 1 d . . .
C15 C 0.8826(3) 0.60589(19) 0.30788(19) 0.0847(8) Uani 1 1 d . . .
H15 H 0.9167 0.6240 0.3710 0.102 Uiso 1 1 calc R . .
O16 O 0.0447(7) 0.8377(9) -0.1737(6) 0.419(7) Uani 1 1 d . . .
C16 C 0.8006(3) 0.51951(19) 0.2584(2) 0.0874(8) Uani 1 1 d . . .
H16 H 0.7785 0.4787 0.2878 0.105 Uiso 1 1 calc R . .
C17 C 1.0059(2) 0.75844(17) 0.31817(18) 0.0741(7) Uani 1 1 d . . .
C18 C 0.3673(2) 0.28085(14) -0.03660(14) 0.0629(5) Uani 1 1 d . . .
H18B H 0.2852 0.2573 -0.0314 0.076 Uiso 1 1 calc R . .
H18A H 0.3622 0.3173 -0.0752 0.076 Uiso 1 1 calc R . .
C19 C 0.3641(2) 0.15509(15) -0.16403(14) 0.0673(6) Uani 1 1 d . . .
C20 C 0.4325(2) 0.10170(16) -0.20149(15) 0.0723(6) Uani 1 1 d . . .
H20 H 0.5057 0.1013 -0.1646 0.087 Uiso 1 1 calc R . .
C21 C 0.3938(2) 0.04945(16) -0.29232(15) 0.0687(6) Uani 1 1 d . . .
H21 H 0.4412 0.0138 -0.3182 0.082 Uiso 1 1 calc R . .
C22 C 0.2859(2) 0.04870(14) -0.34617(14) 0.0636(6) Uani 1 1 d . . .
C23 C 0.2160(2) 0.09967(16) -0.30738(15) 0.0680(6) Uani 1 1 d . . .
H23 H 0.1404 0.0973 -0.3437 0.082 Uiso 1 1 calc R . .
C24 C 0.2550(2) 0.15402(16) -0.21632(15) 0.0703(6) Uani 1 1 d . . .
H24 H 0.2078 0.1898 -0.1903 0.084 Uiso 1 1 calc R . .
C25 C 0.2468(2) -0.00549(14) -0.44456(14) 0.0631(6) Uani 1 1 d . . .
C26 C 0.4745(2) 0.28245(16) 0.11355(15) 0.0682(6) Uani 1 1 d . . .
H26B H 0.5169 0.2384 0.0880 0.082 Uiso 1 1 calc R . .
H26A H 0.5251 0.3228 0.1756 0.082 Uiso 1 1 calc R . .
C27 C 0.3586(2) 0.18661(16) 0.17142(16) 0.0707(6) Uani 1 1 d . . .
C28 C 0.2458(2) 0.14092(18) 0.17276(19) 0.0822(7) Uani 1 1 d . . .
H28 H 0.1744 0.1429 0.1351 0.099 Uiso 1 1 calc R . .
C29 C 0.2363(2) 0.09262(18) 0.22814(18) 0.0782(7) Uani 1 1 d . . .
H29 H 0.1580 0.0607 0.2277 0.094 Uiso 1 1 calc R . .
C30 C 0.3395(2) 0.08960(15) 0.28500(15) 0.0658(6) Uani 1 1 d . . .
C31 C 0.4510(2) 0.13523(18) 0.28256(17) 0.0786(7) Uani 1 1 d . . .
H31 H 0.5224 0.1334 0.3204 0.094 Uiso 1 1 calc R . .
C32 C 0.4628(2) 0.18390(18) 0.22667(18) 0.0801(7) Uani 1 1 d . . .
H32 H 0.5410 0.2149 0.2262 0.096 Uiso 1 1 calc R . .
C33 C 0.3311(2) 0.03895(14) 0.34763(14) 0.0623(5) Uani 1 1 d . . .
C34 C 0.1908(5) 0.1977(3) 0.5106(4) 0.1401(18) Uani 1 1 d . . .
C35 C 0.0085(6) 0.1232(4) 0.3765(4) 0.167(2) Uani 1 1 d . . .
C36 C 0.2414(6) 0.3723(6) 0.2718(4) 0.208(3) Uani 1 1 d . A .
C37 C 0.1905(12) 0.3798(8) 0.3474(8) 0.154(4) Uani 0.50 1 d P A -1
C38 C 0.0641(8) 0.4342(9) 0.4360(6) 0.348(7) Uani 1 1 d . . .
C39 C 0.0990(8) 0.4722(6) 0.2836(7) 0.240(4) Uani 1 1 d . A .
C40 C 0.1431(12) 0.3915(7) 0.3906(6) 0.137(4) Uani 0.50 1 d P A .
C41 C 0.6661(8) 0.3741(6) 0.4089(5) 0.114(3) Uani 0.50 1 d P B .
C42 C 0.5832(6) 0.4318(4) 0.3982(4) 0.182(2) Uani 1 1 d . . .
C43 C 0.5551(10) 0.3368(7) 0.5087(5) 0.274(5) Uani 1 1 d . B .
C44 C 0.7273(8) 0.2715(5) 0.4776(6) 0.294(4) Uani 1 1 d . B .
C45 C 0.7094(12) 0.3213(9) 0.4229(11) 0.191(6) Uani 0.50 1 d P B -1
C46 C -0.0072(5) 0.8421(4) 0.0622(5) 0.169(2) Uani 1 1 d . C .
C47 C 0.0867(5) 0.6216(4) -0.0028(5) 0.173(2) Uani 1 1 d . . .
C48 C 0.1988(5) 0.8069(4) 0.1091(4) 0.169(2) Uani 1 1 d . C .
C49 C 0.0063(12) 0.7599(13) 0.0347(9) 0.236(6) Uani 0.50 1 d P C -1
C50 C 0.0076(5) 0.6847(5) 0.0011(4) 0.0838(18) Uani 0.50 1 d P C .
C51 C 0.2116(9) 0.7728(6) -0.1455(9) 0.410(5) Uani 1 1 d . . .
C53 C 0.1682(14) 1.0043(7) -0.0769(9) 0.361(7) Uani 1 1 d . . .
C54 C 0.3387(9) 0.9591(13) -0.0412(9) 0.449(12) Uani 1 1 d . . .
C55 C 0.5240(3) 0.71879(18) 0.3039(3) 0.1009(11) Uani 1 1 d . . .
H5 H 0.5905 0.7708 0.3433 0.121 Uiso 1 1 calc R . .
C52 C 0.1678(10) 0.8482(7) -0.1393(7) 0.240(4) Uiso 1 1 d . . .
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'
Mn Mn 0.3368 0.7283 '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'
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
O3 Mn1 O11 101.88(9) . 1_565
O3 Mn1 O8 98.06(7) . 1_566
O11 Mn1 O8 99.04(7) 1_565 1_566
O3 Mn1 O5 87.97(7) . 1_455
O11 Mn1 O5 94.47(7) 1_565 1_455
O8 Mn1 O5 163.70(8) 1_566 1_455
O3 Mn1 O6 91.35(9) . 1_455
O11 Mn1 O6 151.33(8) 1_565 1_455
O8 Mn1 O6 104.20(7) 1_566 1_455
O5 Mn1 O6 60.34(8) 1_455 1_455
O3 Mn1 O9 156.03(7) . 1_566
O11 Mn1 O9 91.62(8) 1_565 1_566
O8 Mn1 O9 59.91(6) 1_566 1_566
O5 Mn1 O9 110.86(7) 1_455 1_566
O6 Mn1 O9 85.78(8) 1_455 1_566
O3 Mn1 C17 85.77(8) . 1_455
O11 Mn1 C17 124.69(8) 1_565 1_455
O8 Mn1 C17 134.48(8) 1_566 1_455
O5 Mn1 C17 30.47(9) 1_455 1_455
O6 Mn1 C17 30.31(9) 1_455 1_455
O9 Mn1 C17 102.83(8) 1_566 1_455
O3 Mn1 C25 127.48(7) . 1_566
O11 Mn1 C25 96.55(8) 1_565 1_566
O8 Mn1 C25 30.08(7) 1_566 1_566
O5 Mn1 C25 139.14(8) 1_455 1_566
O6 Mn1 C25 95.24(8) 1_455 1_566
O9 Mn1 C25 29.84(7) 1_566 1_566
C17 Mn1 C25 121.76(9) 1_455 1_566
C2 O1 C3 118.0(2) . .
C35 N1 C34 122.2(6) . .
C26 C1 C18 111.05(17) . .
C26 C1 C10 109.1(2) . .
C18 C1 C10 108.7(2) . .
C26 C1 C2 110.8(2) . .
C18 C1 C2 105.11(19) . .
C10 C1 C2 112.09(19) . .
O2 Mn2 O2 180.000(1) . 2_676
O2 Mn2 O12 87.75(7) . 2_666
O2 Mn2 O12 92.25(7) 2_676 2_666
O2 Mn2 O12 92.25(7) . 1_565
O2 Mn2 O12 87.75(7) 2_676 1_565
O12 Mn2 O12 180.000(1) 2_666 1_565
O2 Mn2 O8 89.24(6) . 2_665
O2 Mn2 O8 90.76(6) 2_676 2_665
O12 Mn2 O8 90.82(6) 2_666 2_665
O12 Mn2 O8 89.18(6) 1_565 2_665
O2 Mn2 O8 90.76(6) . 1_566
O2 Mn2 O8 89.24(6) 2_676 1_566
O12 Mn2 O8 89.18(6) 2_666 1_566
O12 Mn2 O8 90.82(6) 1_565 1_566
O8 Mn2 O8 180.000(1) 2_665 1_566
C9 O2 Mn2 134.48(15) . .
N3 N2 C40 80.9(19) . .
N3 N2 C37 37.0(13) . .
C40 N2 C37 43.9(10) . .
N3 N2 C39 77.3(15) . .
C40 N2 C39 158.1(16) . .
C37 N2 C39 114.3(12) . .
N3 N2 C38 143(2) . .
C40 N2 C38 62.2(12) . .
C37 N2 C38 106.0(15) . .
C39 N2 C38 139.7(15) . .
O1 C2 C1 110.0(2) . .
O1 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
O1 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C9 O3 Mn1 133.32(13) . .
N2 N3 C37 111(2) . .
N2 N3 C40 61.3(17) . .
C37 N3 C40 49.8(11) . .
N2 N3 C39 70.9(16) . .
C37 N3 C39 177.6(14) . .
C40 N3 C39 132.1(11) . .
N2 N3 C36 176.0(18) . .
C37 N3 C36 65.0(11) . .
C40 N3 C36 114.8(9) . .
C39 N3 C36 113.1(8) . .
C4 C3 O1 113.6(3) . .
C4 C3 C8 120.6(3) . .
O1 C3 C8 125.7(2) . .
C11 O4 C10 121.2(2) . .
N5 N4 C45 110.1(16) . .
N5 N4 C41 50.5(11) . .
C45 N4 C41 59.8(11) . .
N5 N4 C43 76.8(13) . .
C45 N4 C43 169.2(12) . .
C41 N4 C43 127.2(10) . .
N5 N4 C44 170.1(15) . .
C45 N4 C44 60.1(12) . .
C41 N4 C44 119.6(10) . .
C43 N4 C44 113.1(8) . .
C3 C4 C55 119.3(3) . .
C3 C4 H4 120.4 . .
C55 C4 H4 120.4 . .
C17 O5 Mn1 89.87(15) . 1_655
N4 N5 C41 82.6(16) . .
N4 N5 C42 158.0(17) . .
C41 N5 C42 75.5(12) . .
N4 N5 C43 68.7(12) . .
C41 N5 C43 151.1(18) . .
C42 N5 C43 133.0(12) . .
N4 N5 C45 38.0(11) . .
C41 N5 C45 44.7(11) . .
C42 N5 C45 120.0(12) . .
C43 N5 C45 106.4(13) . .
C17 O6 Mn1 87.56(18) . 1_655
N7 N6 C50 96.5(11) . .
N7 N6 C49 32.5(10) . .
C50 N6 C49 64.0(10) . .
N7 N6 C48 75.8(10) . .
C50 N6 C48 170.4(12) . .
C49 N6 C48 107.9(13) . .
N7 N6 C47 159.8(12) . .
C50 N6 C47 63.4(9) . .
C49 N6 C47 127.3(12) . .
C48 N6 C47 123.9(8) . .
C55 C6 C7 118.7(2) . .
C55 C6 C9 120.22(19) . .
C7 C6 C9 121.1(2) . .
C19 O7 C18 118.06(18) . .
C49 N7 N6 110(2) . .
C49 N7 C50 60.9(18) . .
N6 N7 C50 49.1(8) . .
C49 N7 C48 170.5(16) . .
N6 N7 C48 75.2(9) . .
C50 N7 C48 123.9(6) . .
C49 N7 C46 57.2(18) . .
N6 N7 C46 166.9(9) . .
C50 N7 C46 117.9(5) . .
C48 N7 C46 118.0(5) . .
C6 C7 C8 120.5(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C25 O8 Mn1 93.62(12) . 1_544
C25 O8 Mn2 138.61(13) . 1_544
Mn1 O8 Mn2 107.92(7) 1_544 1_544
C52 N8 C54 125.5(14) . .
C52 N8 C53 133.6(11) . .
C54 N8 C53 100.9(10) . .
C3 C8 C7 119.3(2) . .
C3 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C25 O9 Mn1 87.14(14) . 1_544
O2 C9 O3 126.8(2) . .
O2 C9 C6 117.5(2) . .
O3 C9 C6 115.68(17) . .
C27 O10 C26 116.95(19) . .
O4 C10 C1 110.8(2) . .
O4 C10 H10A 109.5 . .
C1 C10 H10A 109.5 . .
O4 C10 H10B 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C33 O11 Mn1 123.43(16) . 1_545
O4 C11 C16 116.1(2) . .
O4 C11 C12 124.1(2) . .
C16 C11 C12 119.7(2) . .
C33 O12 Mn2 143.54(17) . 1_545
C11 C12 C13 120.1(2) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C40 O13 C37 44.6(8) . .
C12 C13 C14 120.9(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C41 O14 C45 51.1(8) . .
C15 C14 C13 118.7(2) . .
C15 C14 C17 120.9(2) . .
C13 C14 C17 120.3(2) . .
C50 O15 C49 45.0(7) . .
C14 C15 C16 120.3(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 120.3(3) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
O6 C17 O5 120.4(2) . .
O6 C17 C14 119.6(3) . .
O5 C17 C14 120.0(2) . .
O6 C17 Mn1 62.13(14) . 1_655
O5 C17 Mn1 59.66(12) . 1_655
C14 C17 Mn1 166.86(19) . 1_655
O7 C18 C1 106.73(18) . .
O7 C18 H18B 110.4 . .
C1 C18 H18B 110.4 . .
O7 C18 H18A 110.4 . .
C1 C18 H18A 110.4 . .
H18B C18 H18A 108.6 . .
O7 C19 C24 124.1(2) . .
O7 C19 C20 115.1(2) . .
C24 C19 C20 120.82(19) . .
C21 C20 C19 119.8(2) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 120.2(2) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C23 119.44(19) . .
C21 C22 C25 119.9(2) . .
C23 C22 C25 120.7(2) . .
C24 C23 C22 120.9(2) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C19 C24 C23 118.7(2) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
O9 C25 O8 119.32(18) . .
O9 C25 C22 120.3(2) . .
O8 C25 C22 120.34(19) . .
O9 C25 Mn1 63.03(11) . 1_544
O8 C25 Mn1 56.30(10) . 1_544
C22 C25 Mn1 175.96(18) . 1_544
O10 C26 C1 109.15(19) . .
O10 C26 H26B 109.9 . .
C1 C26 H26B 109.9 . .
O10 C26 H26A 109.9 . .
C1 C26 H26A 109.9 . .
H26B C26 H26A 108.3 . .
O10 C27 C28 116.1(2) . .
O10 C27 C32 124.2(2) . .
C28 C27 C32 119.7(3) . .
C29 C28 C27 120.4(2) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 121.1(3) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C31 C30 C29 117.8(2) . .
C31 C30 C33 120.3(2) . .
C29 C30 C33 122.0(2) . .
C30 C31 C32 122.1(2) . .
C30 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C27 C32 C31 119.0(3) . .
C27 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
O12 C33 O11 125.6(2) . .
O12 C33 C30 117.8(2) . .
O11 C33 C30 116.6(2) . .
C37 C36 N3 34.3(6) . .
N3 C37 C40 85.4(16) . .
N3 C37 O13 145.9(17) . .
C40 C37 O13 60.5(11) . .
N3 C37 N2 32.0(11) . .
C40 C37 N2 53.5(12) . .
O13 C37 N2 114.0(13) . .
N3 C37 C36 80.7(12) . .
C40 C37 C36 165.8(17) . .
O13 C37 C36 133.3(12) . .
N2 C37 C36 112.6(13) . .
C40 C38 N2 43.8(8) . .
N2 C39 N3 31.9(7) . .
C37 C40 N2 82.6(13) . .
C37 C40 O13 74.9(14) . .
N2 C40 O13 157.5(15) . .
C37 C40 N3 44.8(10) . .
N2 C40 N3 37.9(8) . .
O13 C40 N3 119.7(12) . .
C37 C40 C38 156.4(16) . .
N2 C40 C38 74.0(13) . .
O13 C40 C38 128.4(10) . .
N3 C40 C38 111.8(12) . .
N5 C41 C45 99.3(16) . .
N5 C41 N4 46.9(11) . .
C45 C41 N4 52.6(11) . .
N5 C41 O14 169.0(15) . .
C45 C41 O14 70.1(12) . .
N4 C41 O14 122.7(10) . .
N5 C41 C42 66.9(12) . .
C45 C41 C42 165.1(13) . .
N4 C41 C42 113.8(9) . .
O14 C41 C42 123.3(8) . .
N5 C42 C41 37.6(6) . .
N4 C43 N5 34.5(7) . .
C45 C44 N4 40.9(8) . .
N4 C45 C41 67.6(11) . .
N4 C45 O14 126.5(15) . .
C41 C45 O14 58.9(10) . .
N4 C45 C44 79.0(15) . .
C41 C45 C44 146.2(18) . .
O14 C45 C44 153.7(14) . .
N4 C45 N5 31.9(8) . .
C41 C45 N5 35.9(8) . .
O14 C45 N5 94.7(10) . .
C44 C45 N5 110.9(15) . .
C49 C46 N7 25.4(6) . .
C50 C47 N6 36.8(4) . .
N6 C48 N7 29.1(5) . .
N7 C49 C50 89(2) . .
N7 C49 N6 37.6(13) . .
C50 C49 N6 51.5(10) . .
N7 C49 C46 97(2) . .
C50 C49 C46 172.0(14) . .
N6 C49 C46 135.0(14) . .
N7 C49 O15 135(2) . .
C50 C49 O15 46.2(7) . .
N6 C49 O15 97.7(14) . .
C46 C49 O15 127.0(10) . .
N6 C50 C49 64.5(10) . .
N6 C50 O15 153.3(11) . .
C49 C50 O15 88.8(8) . .
N6 C50 N7 34.4(8) . .
C49 C50 N7 30.1(7) . .
O15 C50 N7 118.9(6) . .
N6 C50 C47 79.8(9) . .
C49 C50 C47 144.1(8) . .
O15 C50 C47 126.9(6) . .
N7 C50 C47 114.2(5) . .
C6 C55 C4 121.5(2) . .
C6 C55 H5 119.2 . .
C4 C55 H5 119.3 . .
N8 C52 O16 107.2(12) . .
N8 C52 C51 129.1(12) . .
O16 C52 C51 122.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.0044(18) .
Mn1 O11 2.0111(19) 1_565
Mn1 O8 2.1066(14) 1_566
Mn1 O5 2.1458(17) 1_455
Mn1 O6 2.200(2) 1_455
Mn1 O9 2.2549(17) 1_566
Mn1 C17 2.486(2) 1_455
Mn1 C25 2.527(2) 1_566
O1 C2 1.355(3) .
O1 C3 1.380(4) .
N1 C35 1.406(8) .
N1 C34 1.435(6) .
C1 C26 1.523(3) .
C1 C18 1.524(3) .
C1 C10 1.525(4) .
C1 C2 1.542(3) .
Mn2 O2 2.0573(15) .
Mn2 O2 2.0573(15) 2_676
Mn2 O12 2.0839(17) 2_666
Mn2 O12 2.0839(17) 1_565
Mn2 O8 2.2169(17) 2_665
Mn2 O8 2.2169(17) 1_566
O2 C9 1.246(2) .
N2 N3 0.799(16) .
N2 C40 1.14(2) .
N2 C37 1.41(2) .
N2 C39 1.43(2) .
N2 C38 1.585(18) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
O3 C9 1.258(3) .
N3 C37 0.909(15) .
N3 C40 1.285(13) .
N3 C39 1.476(12) .
N3 C36 1.590(11) .
C3 C4 1.368(4) .
C3 C8 1.389(4) .
O4 C11 1.364(3) .
O4 C10 1.418(3) .
N4 N5 0.899(17) .
N4 C45 1.049(19) .
N4 C41 1.221(13) .
N4 C43 1.479(13) .
N4 C44 1.574(12) .
C4 C55 1.383(4) .
C4 H4 0.9500 .
O5 C17 1.261(4) .
O5 Mn1 2.1458(17) 1_655
N5 C41 0.951(15) .
N5 C42 1.433(16) .
N5 C43 1.545(16) .
N5 C45 1.60(2) .
O6 C17 1.256(3) .
O6 Mn1 2.200(2) 1_655
N6 N7 0.761(14) .
N6 C50 1.016(11) .
N6 C49 1.173(19) .
N6 C48 1.512(11) .
N6 C47 1.669(15) .
C6 C55 1.379(4) .
C6 C7 1.382(3) .
C6 C9 1.507(3) .
O7 C19 1.364(2) .
O7 C18 1.430(3) .
N7 C49 0.671(13) .
N7 C50 1.337(8) .
N7 C48 1.516(7) .
N7 C46 1.553(8) .
C7 C8 1.391(4) .
C7 H7 0.9500 .
O8 C25 1.269(3) .
O8 Mn1 2.1066(14) 1_544
O8 Mn2 2.2169(17) 1_544
N8 C52 1.077(11) .
N8 C54 1.468(12) .
N8 C53 1.526(14) .
C8 H8 0.9500 .
O9 C25 1.259(3) .
O9 Mn1 2.2549(17) 1_544
O10 C27 1.367(3) .
O10 C26 1.424(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O11 C33 1.265(3) .
O11 Mn1 2.0111(19) 1_545
C11 C16 1.374(4) .
C11 C12 1.376(4) .
O12 C33 1.246(3) .
O12 Mn2 2.0839(17) 1_545
C12 C13 1.377(3) .
C12 H12 0.9500 .
O13 C40 1.220(15) .
O13 C37 1.353(15) .
C13 C14 1.382(3) .
C13 H13 0.9500 .
O14 C41 1.256(10) .
O14 C45 1.379(19) .
C14 C15 1.382(4) .
C14 C17 1.496(3) .
O15 C50 1.193(6) .
O15 C49 1.652(16) .
C15 C16 1.385(4) .
C15 H15 0.9500 .
O16 C52 1.396(13) .
C16 H16 0.9500 .
C17 Mn1 2.486(2) 1_655
C18 H18B 0.9900 .
C18 H18A 0.9900 .
C19 C24 1.385(3) .
C19 C20 1.391(3) .
C20 C21 1.378(3) .
C20 H20 0.9500 .
C21 C22 1.387(3) .
C21 H21 0.9500 .
C22 C23 1.391(3) .
C22 C25 1.486(3) .
C23 C24 1.388(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 Mn1 2.527(2) 1_544
C26 H26B 0.9900 .
C26 H26A 0.9900 .
C27 C28 1.380(4) .
C27 C32 1.386(4) .
C28 C29 1.372(4) .
C28 H28 0.9500 .
C29 C30 1.393(3) .
C29 H29 0.9500 .
C30 C31 1.374(4) .
C30 C33 1.501(3) .
C31 C32 1.386(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C36 C37 1.461(15) .
C37 C40 0.985(17) .
C38 C40 1.459(16) .
C41 C45 1.141(17) .
C41 C42 1.508(12) .
C44 C45 1.390(19) .
C46 C49 1.32(2) .
C47 C50 1.517(9) .
C49 C50 1.17(2) .
C51 C52 1.403(13) .
C55 H5 0.9500 .
