#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015341.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_7015341
loop_
_publ_author_name
'Kar, Paramita'
'Biswas, Rituparna'
'Drew, Michael G. B.'
'Ida, Yumi'
'Ishida, Takayuki'
'Ghosh, Ashutosh'
_publ_section_title
;
 Structure and magnetic properties of an unprecedented syn-anti
 μ-nitrito-1\kO:2\kO' bridged Mn(III)-salen complex and its
 isoelectronic and isostructural formate analogue.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3295
_journal_page_last               3304
_journal_paper_doi               10.1039/c0dt01521k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C48 H42 Mn3 N9 O12'
_chemical_formula_weight         1101.73
_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                108.718(13)
_cell_angle_beta                 107.147(18)
_cell_angle_gamma                103.931(15)
_cell_formula_units_Z            2
_cell_length_a                   13.767(4)
_cell_length_b                   14.3539(16)
_cell_length_c                   13.870(2)
_cell_measurement_reflns_used    16382
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.38
_cell_volume                     2303.9(10)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16382
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12876
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details
w=1/[σ²(Fo²)+(0.0288P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                6567
_reflns_number_total             12876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01521k.txt
_cod_data_source_block           2
_cod_original_cell_volume        2303.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015341
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 0.77819(3) 0.14942(4) 1.01709(3) 0.03357(13) Uani 1 1 d . A .
Mn2 Mn 0.54099(3) -0.21048(3) 0.66736(3) 0.02202(10) Uani 1 1 d . . .
Mn3 Mn 1.12856(3) 0.52672(3) 1.27700(3) 0.02213(10) Uani 1 1 d . . .
O50 O 0.62959(14) -0.18663(14) 0.59099(13) 0.0256(4) Uani 1 1 d . A .
C49 C 0.6646(2) -0.1027(2) 0.5727(2) 0.0266(6) Uani 1 1 d . . .
C48 C 0.7387(2) -0.0996(2) 0.5213(2) 0.0342(7) Uani 1 1 d . A .
H48 H 0.7599 -0.1571 0.4996 0.041 Uiso 1 1 calc R . .
C47 C 0.7807(3) -0.0128(3) 0.5024(2) 0.0445(9) Uani 1 1 d . . .
H47 H 0.8305 -0.0124 0.4694 0.053 Uiso 1 1 calc R A .
C12 C 0.8533(2) 0.0489(3) 1.1579(2) 0.0356(8) Uani 1 1 d . . .
C13 C 0.8272(3) -0.0120(3) 1.2143(3) 0.0508(10) Uani 1 1 d . . .
H13 H 0.7612 -0.0230 1.2224 0.061 Uiso 1 1 calc R . .
C14 C 0.8974(3) -0.0558(3) 1.2578(2) 0.0440(9) Uani 1 1 d . . .
H14 H 0.8774 -0.0972 1.2935 0.053 Uiso 1 1 calc R . .
C15 C 0.9976(3) -0.0394(2) 1.2496(2) 0.0390(8) Uani 1 1 d . . .
H15 H 1.0451 -0.0685 1.2804 0.047 Uiso 1 1 calc R . .
C16 C 1.0256(2) 0.0203(2) 1.1952(2) 0.0332(7) Uani 1 1 d . . .
H16 H 1.0929 0.0320 1.1899 0.040 Uiso 1 1 calc R . .
C17 C 0.9545(2) 0.0642(2) 1.1471(2) 0.0273(7) Uani 1 1 d . . .
C18 C 0.9890(2) 0.1246(2) 1.0895(2) 0.0279(7) Uani 1 1 d . A .
H18 H 1.0582 0.1343 1.0895 0.033 Uiso 1 1 calc R . .
C20 C 0.9760(2) 0.2298(2) 0.9859(2) 0.0320(7) Uani 1 1 d . A .
H20A H 1.0310 0.2077 0.9653 0.038 Uiso 1 1 calc R . .
H20B H 1.0101 0.3040 1.0378 0.038 Uiso 1 1 calc R . .
C21 C 0.8833(2) 0.2144(2) 0.8832(2) 0.0322(7) Uani 1 1 d . A .
H21A H 0.9040 0.2715 0.8615 0.039 Uiso 1 1 calc R . .
H21B H 0.8656 0.1479 0.8217 0.039 Uiso 1 1 calc R . .
C23 C 0.7191(3) 0.2498(2) 0.8689(2) 0.0311(7) Uani 1 1 d . A .
H23 H 0.7351 0.2827 0.8245 0.037 Uiso 1 1 calc R . .
C24 C 0.6189(3) 0.2437(2) 0.8828(2) 0.0314(7) Uani 1 1 d . . .
C26 C 0.4609(4) 0.2899(4) 0.8458(4) 0.0915(15) Uani 1 1 d U . .
H26 H 0.4215 0.3256 0.8161 0.110 Uiso 1 1 calc R . .
C27 C 0.4199(3) 0.2316(3) 0.8986(3) 0.0545(10) Uani 1 1 d U . .
H27 H 0.3530 0.2277 0.9029 0.065 Uiso 1 1 calc R . .
C28 C 0.4783(2) 0.1807(2) 0.9435(2) 0.0286(7) Uani 1 1 d . . .
H28 H 0.4508 0.1422 0.9786 0.034 Uiso 1 1 calc R . .
C29 C 0.5786(2) 0.1852(2) 0.9378(2) 0.0254(6) Uani 1 1 d . . .
C32 C 0.4847(2) -0.4168(2) 0.66872(19) 0.0213(6) Uani 1 1 d . . .
C33 C 0.4838(2) -0.5191(2) 0.6257(2) 0.0249(6) Uani 1 1 d . A .
H33 H 0.5304 -0.5325 0.5909 0.030 Uiso 1 1 calc R . .
C34 C 0.4149(2) -0.6009(2) 0.6339(2) 0.0310(7) Uani 1 1 d . . .
H34 H 0.4151 -0.6688 0.6038 0.037 Uiso 1 1 calc R A .
C35 C 0.3449(2) -0.5830(3) 0.6869(2) 0.0371(8) Uani 1 1 d . A .
H35 H 0.2977 -0.6387 0.6910 0.045 Uiso 1 1 calc R . .
C36 C 0.3466(2) -0.4839(3) 0.7320(2) 0.0340(7) Uani 1 1 d . . .
H36 H 0.3016 -0.4718 0.7693 0.041 Uiso 1 1 calc R A .
C37 C 0.4146(2) -0.3979(2) 0.72441(19) 0.0242(6) Uani 1 1 d . A .
C38 C 0.4067(2) -0.2965(2) 0.7691(2) 0.0283(7) Uani 1 1 d . . .
H38 H 0.3643 -0.2896 0.8103 0.034 Uiso 1 1 calc R A .
C40 C 0.4375(2) -0.1149(2) 0.8057(2) 0.0326(7) Uani 1 1 d . . .
H40A H 0.5015 -0.0646 0.8727 0.039 Uiso 1 1 calc R A .
H40B H 0.3742 -0.1272 0.8240 0.039 Uiso 1 1 calc R . .
C41 C 0.4205(2) -0.0741(2) 0.7163(2) 0.0380(8) Uani 1 1 d . A .
H41A H 0.3485 -0.1160 0.6566 0.046 Uiso 1 1 calc R . .
H41B H 0.4267 -0.0009 0.7472 0.046 Uiso 1 1 calc R . .
N42 N 0.50579(19) -0.08286(18) 0.67424(16) 0.0286(6) Uani 1 1 d . A .
N75 N 0.38033(19) -0.28531(19) 0.42805(19) 0.0314(6) Uani 1 1 d . . .
N78 N 0.8875(2) 0.3892(2) 1.21805(19) 0.0356(6) Uani 1 1 d . A .
C52 C 1.0358(2) 0.6695(2) 1.3806(2) 0.0215(6) Uani 1 1 d . A .
C53 C 0.9796(2) 0.7379(2) 1.3720(2) 0.0246(6) Uani 1 1 d . . .
H53 H 0.9586 0.7479 1.3071 0.030 Uiso 1 1 calc R . .
C54 C 0.9550(2) 0.7901(2) 1.4577(2) 0.0315(7) Uani 1 1 d . . .
H54 H 0.9188 0.8361 1.4509 0.038 Uiso 1 1 calc R . .
C55 C 0.9836(3) 0.7748(2) 1.5547(2) 0.0413(8) Uani 1 1 d . . .
H55 H 0.9662 0.8102 1.6123 0.050 Uiso 1 1 calc R . .
C56 C 1.0371(3) 0.7080(2) 1.5651(2) 0.0359(8) Uani 1 1 d . . .
H56 H 1.0564 0.6987 1.6305 0.043 Uiso 1 1 calc R . .
C57 C 1.0641(2) 0.6523(2) 1.4787(2) 0.0221(6) Uani 1 1 d . . .
C58 C 1.1195(2) 0.5828(2) 1.4949(2) 0.0235(6) Uani 1 1 d . A .
H58 H 1.1352 0.5771 1.5622 0.028 Uiso 1 1 calc R . .
C60 C 1.2140(2) 0.4643(2) 1.4536(2) 0.0280(7) Uani 1 1 d . A .
H60A H 1.1903 0.4345 1.5001 0.034 Uiso 1 1 calc R . .
H60B H 1.2909 0.5091 1.4946 0.034 Uiso 1 1 calc R . .
C61 C 1.1976(2) 0.3766(2) 1.3476(2) 0.0269(6) Uani 1 1 d . . .
H61A H 1.2557 0.3492 1.3613 0.032 Uiso 1 1 calc R . .
H61B H 1.1282 0.3190 1.3194 0.032 Uiso 1 1 calc R . .
N62 N 1.19902(16) 0.42165(17) 1.26653(16) 0.0213(5) Uani 1 1 d . . .
C63 C 1.2459(2) 0.3955(2) 1.2000(2) 0.0243(6) Uani 1 1 d . . .
H63 H 1.2860 0.3531 1.2100 0.029 Uiso 1 1 calc R . .
C64 C 1.2402(2) 0.4277(2) 1.1110(2) 0.0249(6) Uani 1 1 d . . .
C65 C 1.2986(3) 0.3971(3) 1.0471(3) 0.0549(10) Uani 1 1 d . . .
H66 H 1.3462 0.3642 1.0684 0.066 Uiso 1 1 calc R . .
C66 C 1.2865(4) 0.4150(3) 0.9530(3) 0.0771(14) Uani 1 1 d . . .
H67 H 1.3283 0.3977 0.9133 0.092 Uiso 1 1 calc R . .
C67 C 1.2113(3) 0.4592(3) 0.9183(3) 0.0537(10) Uani 1 1 d . . .
H68 H 1.1998 0.4673 0.8525 0.064 Uiso 1 1 calc R . .
C68 C 1.1538(2) 0.4909(2) 0.9788(2) 0.0304(7) Uani 1 1 d . . .
H69 H 1.1042 0.5208 0.9541 0.037 Uiso 1 1 calc R . .
C69 C 1.1689(2) 0.4788(2) 1.07802(19) 0.0201(6) Uani 1 1 d . A .
O11 O 0.78272(15) 0.08992(19) 1.11906(17) 0.0481(6) Uani 1 1 d . . .
O30 O 0.63088(14) 0.13350(17) 0.98151(16) 0.0415(6) Uani 1 1 d . . .
O31 O 0.55111(14) -0.34146(14) 0.65661(13) 0.0232(4) Uani 1 1 d . A .
N72A N 0.7579(5) -0.0673(6) 0.8954(5) 0.034(2) Uani 0.585(12) 1 d P A 1
O71A O 0.7052(5) -0.1605(5) 0.8224(6) 0.0397(17) Uani 0.585(12) 1 d P A 1
N72B N 0.6935(8) -0.1126(8) 0.8335(7) 0.023(2) Uani 0.415(12) 1 d P A 2
O71B O 0.7459(6) -0.1435(7) 0.8951(7) 0.047(3) Uani 0.415(12) 1 d P A 2
O73 O 0.72056(19) -0.00709(18) 0.87130(19) 0.0591(7) Uani 1 1 d . . .
O74 O 0.38131(14) -0.30728(15) 0.50786(14) 0.0319(5) Uani 1 1 d . A .
O76 O 0.29614(15) -0.34276(15) 0.33790(14) 0.0296(5) Uani 1 1 d . . .
O77 O 0.80212(16) 0.30869(18) 1.15504(16) 0.0432(6) Uani 1 1 d . . .
O79 O 0.97024(15) 0.38424(15) 1.20050(14) 0.0316(5) Uani 1 1 d . . .
O51 O 1.06073(15) 0.62525(15) 1.29681(13) 0.0278(5) Uani 1 1 d . . .
O70 O 1.11277(13) 0.51311(15) 1.13402(13) 0.0259(4) Uani 1 1 d . . .
N19 N 0.93132(17) 0.16595(18) 1.03817(17) 0.0276(6) Uani 1 1 d . . .
N22 N 0.78850(19) 0.21385(17) 0.91236(17) 0.0276(6) Uani 1 1 d . . .
N39 N 0.45304(18) -0.21454(19) 0.75741(16) 0.0258(5) Uani 1 1 d . A .
N59 N 1.14940(17) 0.52757(17) 1.42486(16) 0.0220(5) Uani 1 1 d . . .
C25 C 0.5577(3) 0.2947(3) 0.8380(3) 0.0701(12) Uani 1 1 d U . .
H25 H 0.5834 0.3329 0.8018 0.084 Uiso 1 1 calc R . .
C44 C 0.6313(2) -0.0154(2) 0.5998(2) 0.0298(7) Uani 1 1 d . A .
C45 C 0.6754(3) 0.0717(2) 0.5793(2) 0.0447(9) Uani 1 1 d . . .
H45 H 0.6537 0.1292 0.5983 0.054 Uiso 1 1 calc R A .
C43 C 0.5507(2) -0.0125(2) 0.6462(2) 0.0326(7) Uani 1 1 d . . .
H43 H 0.5294 0.0455 0.6569 0.039 Uiso 1 1 calc R A .
C46 C 0.7497(3) 0.0736(3) 0.5319(3) 0.0491(10) Uani 1 1 d . A .
H46 H 0.7789 0.1321 0.5197 0.059 Uiso 1 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'
O O 0.0106 0.0060 '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'
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
O11 Mn1 O30 93.59(8) . . ?
O11 Mn1 N22 174.38(9) . . ?
O30 Mn1 N22 92.02(9) . . ?
O11 Mn1 N19 92.17(9) . . ?
O30 Mn1 N19 173.64(9) . . ?
N22 Mn1 N19 82.22(10) . . ?
O11 Mn1 O73 93.92(10) . . ?
O30 Mn1 O73 87.94(10) . . ?
N22 Mn1 O73 86.15(9) . . ?
N19 Mn1 O73 88.99(9) . . ?
O11 Mn1 O77 88.40(9) . . ?
O30 Mn1 O77 80.90(9) . . ?
N22 Mn1 O77 92.62(8) . . ?
N19 Mn1 O77 101.96(8) . . ?
O73 Mn1 O77 168.73(8) . . ?
O50 Mn2 O31 94.90(8) . . ?
O50 Mn2 N39 172.22(9) . . ?
O31 Mn2 N39 92.23(9) . . ?
O50 Mn2 N42 92.10(9) . . ?
O31 Mn2 N42 170.96(9) . . ?
N39 Mn2 N42 81.14(10) . . ?
O50 Mn2 N72B 89.1(2) . . ?
O31 Mn2 N72B 94.4(3) . . ?
N39 Mn2 N72B 87.2(2) . . ?
N42 Mn2 N72B 91.4(3) . . ?
O50 Mn2 O74 94.56(7) . . ?
O31 Mn2 O74 86.30(7) . . ?
N39 Mn2 O74 89.01(8) . . ?
N42 Mn2 O74 87.44(8) . . ?
N72B Mn2 O74 176.2(2) . . ?
O50 Mn2 O71A 86.54(16) . . ?
O31 Mn2 O71A 77.18(17) . . ?
N39 Mn2 O71A 92.01(16) . . ?
N42 Mn2 O71A 109.02(18) . . ?
N72B Mn2 O71A 17.71(17) . . ?
O74 Mn2 O71A 163.47(17) . . ?
O51 Mn3 O70 93.27(8) . . ?
O51 Mn3 N62 175.49(8) . . ?
O70 Mn3 N62 91.13(8) . . ?
O51 Mn3 N59 92.68(8) . . ?
O70 Mn3 N59 173.90(9) . . ?
N62 Mn3 N59 82.90(9) . . ?
O51 Mn3 O79 94.33(8) . . ?
O70 Mn3 O79 89.22(8) . . ?
N62 Mn3 O79 84.72(8) . . ?
N59 Mn3 O79 88.99(8) . . ?
O51 Mn3 O76 91.86(8) . 1_666 ?
O70 Mn3 O76 85.84(7) . 1_666 ?
N62 Mn3 O76 89.45(8) . 1_666 ?
N59 Mn3 O76 95.31(8) . 1_666 ?
O79 Mn3 O76 172.29(7) . 1_666 ?
C49 O50 Mn2 128.99(17) . . ?
O50 C49 C48 118.5(3) . . ?
O50 C49 C44 124.2(3) . . ?
C48 C49 C44 117.3(3) . . ?
C47 C48 C49 121.3(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
O11 C12 C13 118.1(3) . . ?
O11 C12 C17 123.9(3) . . ?
C13 C12 C17 118.1(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 119.3(3) . . ?
C16 C17 C18 118.1(3) . . ?
C12 C17 C18 122.6(3) . . ?
N19 C18 C17 125.1(3) . . ?
N19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
N19 C20 C21 108.6(2) . . ?
N19 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
N19 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
N22 C21 C20 106.9(2) . . ?
N22 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
N22 C21 H21B 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
N22 C23 C24 125.5(3) . . ?
N22 C23 H23 117.2 . . ?
C24 C23 H23 117.2 . . ?
C25 C24 C29 119.0(3) . . ?
C25 C24 C23 118.1(3) . . ?
C29 C24 C23 122.9(3) . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
O30 C29 C28 118.4(2) . . ?
O30 C29 C24 122.9(3) . . ?
C28 C29 C24 118.7(3) . . ?
O31 C32 C33 118.6(2) . . ?
O31 C32 C37 123.2(2) . . ?
C33 C32 C37 118.3(2) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 122.1(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C32 118.5(3) . . ?
C36 C37 C38 118.4(3) . . ?
C32 C37 C38 123.0(2) . . ?
N39 C38 C37 125.7(2) . . ?
N39 C38 H38 117.2 . . ?
C37 C38 H38 117.2 . . ?
N39 C40 C41 105.1(2) . . ?
N39 C40 H40A 110.7 . . ?
C41 C40 H40A 110.7 . . ?
N39 C40 H40B 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
N42 C41 C40 107.0(2) . . ?
N42 C41 H41A 110.3 . . ?
C40 C41 H41A 110.3 . . ?
N42 C41 H41B 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C43 N42 C41 121.1(2) . . ?
C43 N42 Mn2 125.6(2) . . ?
C41 N42 Mn2 113.33(18) . . ?
O74 N75 O76 115.4(2) . . ?
O79 N78 O77 114.5(2) . . ?
O51 C52 C53 117.8(2) . . ?
O51 C52 C57 123.5(2) . . ?
C53 C52 C57 118.7(2) . . ?
C54 C53 C52 121.0(2) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 121.6(3) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C52 118.2(2) . . ?
C56 C57 C58 118.6(2) . . ?
C52 C57 C58 123.1(2) . . ?
N59 C58 C57 125.8(2) . . ?
N59 C58 H58 117.1 . . ?
C57 C58 H58 117.1 . . ?
N59 C60 C61 108.9(2) . . ?
N59 C60 H60A 109.9 . . ?
C61 C60 H60A 109.9 . . ?
N59 C60 H60B 109.9 . . ?
C61 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
N62 C61 C60 107.3(2) . . ?
N62 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
N62 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.5 . . ?
C63 N62 C61 121.4(2) . . ?
C63 N62 Mn3 125.59(18) . . ?
C61 N62 Mn3 112.98(16) . . ?
N62 C63 C64 124.1(2) . . ?
N62 C63 H63 117.9 . . ?
C64 C63 H63 117.9 . . ?
C65 C64 C69 118.8(2) . . ?
C65 C64 C63 118.4(3) . . ?
C69 C64 C63 122.4(2) . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H66 119.5 . . ?
C64 C65 H66 119.5 . . ?
C65 C66 C67 119.3(3) . . ?
C65 C66 H67 120.4 . . ?
C67 C66 H67 120.4 . . ?
C68 C67 C66 121.3(3) . . ?
C68 C67 H68 119.3 . . ?
C66 C67 H68 119.3 . . ?
C67 C68 C69 120.5(3) . . ?
C67 C68 H69 119.7 . . ?
C69 C68 H69 119.7 . . ?
O70 C69 C68 117.7(2) . . ?
O70 C69 C64 123.4(2) . . ?
C68 C69 C64 118.9(2) . . ?
C12 O11 Mn1 128.36(18) . . ?
C29 O30 Mn1 127.97(17) . . ?
C32 O31 Mn2 127.08(16) . . ?
O73 N72A O71A 111.5(7) . . ?
N72A O71A Mn2 123.3(6) . . ?
O71B N72B O73 116.2(10) . . ?
O71B N72B Mn2 128.9(9) . . ?
O73 N72B Mn2 114.5(6) . . ?
N72A O73 N72B 42.4(4) . . ?
N72A O73 Mn1 112.7(3) . . ?
N72B O73 Mn1 148.0(4) . . ?
N75 O74 Mn2 114.85(16) . . ?
N75 O76 Mn3 138.25(15) . 1_444 ?
N78 O77 Mn1 129.53(17) . . ?
N78 O79 Mn3 122.95(18) . . ?
C52 O51 Mn3 129.37(16) . . ?
C69 O70 Mn3 128.12(16) . . ?
C18 N19 C20 120.7(2) . . ?
C18 N19 Mn1 125.62(18) . . ?
C20 N19 Mn1 113.62(18) . . ?
C23 N22 C21 121.0(2) . . ?
C23 N22 Mn1 124.9(2) . . ?
C21 N22 Mn1 114.03(18) . . ?
C38 N39 C40 120.9(2) . . ?
C38 N39 Mn2 125.1(2) . . ?
C40 N39 Mn2 113.94(18) . . ?
C58 N59 C60 121.3(2) . . ?
C58 N59 Mn3 125.42(18) . . ?
C60 N59 Mn3 113.03(15) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C45 C44 C49 120.0(3) . . ?
C45 C44 C43 117.6(3) . . ?
C49 C44 C43 122.4(3) . . ?
C46 C45 C44 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
N42 C43 C44 125.7(3) . . ?
N42 C43 H43 117.2 . . ?
C44 C43 H43 117.2 . . ?
C45 C46 C47 119.1(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
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 O11 1.8661(19) . ?
Mn1 O30 1.8769(19) . ?
Mn1 N22 1.976(2) . ?
Mn1 N19 1.984(2) . ?
Mn1 O73 2.246(3) . ?
Mn1 O77 2.335(2) . ?
Mn2 O50 1.8763(17) . ?
Mn2 O31 1.8800(18) . ?
Mn2 N39 1.983(2) . ?
Mn2 N42 1.985(2) . ?
Mn2 N72B 2.311(10) . ?
Mn2 O74 2.312(2) . ?
Mn2 O71A 2.370(7) . ?
Mn3 O51 1.8669(18) . ?
Mn3 O70 1.8696(16) . ?
Mn3 N62 1.971(2) . ?
Mn3 N59 1.981(2) . ?
Mn3 O79 2.271(2) . ?
Mn3 O76 2.302(2) 1_666 ?
O50 C49 1.318(3) . ?
C49 C48 1.406(4) . ?
C49 C44 1.414(4) . ?
C48 C47 1.380(4) . ?
C48 H48 0.9300 . ?
C47 C46 1.386(5) . ?
C47 H47 0.9300 . ?
C12 O11 1.324(3) . ?
C12 C13 1.400(4) . ?
C12 C17 1.417(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.443(4) . ?
C18 N19 1.286(3) . ?
C18 H18 0.9300 . ?
C20 N19 1.471(3) . ?
C20 C21 1.514(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N22 1.475(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 N22 1.280(3) . ?
C23 C24 1.435(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(4) . ?
C24 C29 1.424(4) . ?
C26 C25 1.356(5) . ?
C26 C27 1.402(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(4) . ?
C28 H28 0.9300 . ?
C29 O30 1.313(3) . ?
C32 O31 1.328(3) . ?
C32 C33 1.392(4) . ?
C32 C37 1.426(3) . ?
C33 C34 1.379(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.349(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.413(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.431(4) . ?
C38 N39 1.281(3) . ?
C38 H38 0.9300 . ?
C40 N39 1.468(3) . ?
C40 C41 1.514(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N42 1.471(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N42 C43 1.283(3) . ?
N75 O74 1.242(2) . ?
N75 O76 1.269(3) . ?
N78 O79 1.246(3) . ?
N78 O77 1.254(3) . ?
C52 O51 1.319(3) . ?
C52 C53 1.401(3) . ?
C52 C57 1.419(3) . ?
C53 C54 1.369(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.390(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.359(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.415(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.427(4) . ?
C58 N59 1.281(3) . ?
C58 H58 0.9300 . ?
C60 N59 1.479(3) . ?
C60 C61 1.509(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 N62 1.468(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
N62 C63 1.287(3) . ?
C63 C64 1.438(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.401(4) . ?
C64 C69 1.418(4) . ?
C65 C66 1.380(4) . ?
C65 H66 0.9300 . ?
C66 C67 1.386(5) . ?
C66 H67 0.9300 . ?
C67 C68 1.362(4) . ?
C67 H68 0.9300 . ?
C68 C69 1.404(3) . ?
C68 H69 0.9300 . ?
C69 O70 1.316(3) . ?
N72A O73 1.192(7) . ?
N72A O71A 1.254(11) . ?
N72B O71B 1.217(16) . ?
N72B O73 1.346(10) . ?
O76 Mn3 2.302(2) 1_444 ?
C25 H25 0.9300 . ?
C44 C45 1.406(4) . ?
C44 C43 1.440(4) . ?
C45 C46 1.367(4) . ?
C45 H45 0.9300 . ?
C43 H43 0.9300 . ?
C46 H46 0.9300 . ?
