#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027534
loop_
_publ_author_name
'Ho, Chi-Ming'
'Lau, Tai-Chu'
'Kwong, Hoi-Lun'
'Wong, Wing-Tak'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Activation of manganese nitrido complexes by Brønsted and Lewis acids.
 Crystal structure and asymmetric alkene aziridination of a chiral salen
 manganese nitrido complex
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2411
_journal_paper_doi               10.1039/a903605i
_journal_year                    1999
_chemical_formula_sum            'C37.5 H55.5 Mn N3 O2'
_chemical_formula_weight         635.31
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Thu Jun  3 08:04:08 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                68.40(2)
_cell_angle_beta                 83.32(2)
_cell_angle_gamma                87.45(2)
_cell_formula_units_Z            2
_cell_length_a                   10.127(1)
_cell_length_b                   13.846(1)
_cell_length_c                   14.428(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1868.2(4)
_computing_cell_refinement       'MARRESEARCH Image Plate'
_computing_data_collection       'MARRESEARCH Image Plate'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'MARRESEARCH Image Plate'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16921
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   'Interimage scaling'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             685.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.51
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.325
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0868
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1006
_reflns_number_observed          3922
_reflns_number_total             4504
_reflns_observed_criterion       3.00
_cod_data_source_file            903605isup1.cif
_cod_data_source_block           wtwong718-TCLAU058
_cod_original_sg_symbol_H-M      'P 1        '
_cod_original_formula_sum        'C37.50 H55.50 N3 Mn O2 '
_cod_database_code               7027534
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Mn(1) 0.0901 0.8981 0.6924 0.049(1) Uij
Mn(2) 0.5996(3) 0.7376(2) 0.5627(2) 0.048(1) Uij
O(1) 0.069(1) 1.030(1) 0.576(1) 0.056(5) Uij
O(2) 0.186(1) 0.979(1) 0.747(1) 0.056(5) Uij
O(3) 0.615(1) 0.615(1) 0.666(1) 0.041(5) Uij
O(4) 0.492(1) 0.653(1) 0.525(1) 0.039(4) Uij
N(1) 0.073(1) 0.822(1) 0.602(1) 0.043(5) Uij
N(2) 0.197(1) 0.777(1) 0.762(1) 0.033(4) Uij
N(3) -0.047(2) 0.879(2) 0.758(1) 0.062(6) Uij
N(4) 0.642(1) 0.816(1) 0.643(1) 0.043(5) Uij
N(5) 0.473(1) 0.853(1) 0.521(1) 0.047(5) Uij
N(6) 0.719(2) 0.763(1) 0.486(1) 0.054(5) Uij
C(1) 0.130(2) 0.717(1) 0.636(1) 0.044(5) Uij
C(2) 0.074(2) 0.636(2) 0.609(2) 0.036(6) Uij
C(3) 0.134(2) 0.535(2) 0.644(2) 0.072(7) Uij
C(4) 0.224(2) 0.522(2) 0.700(2) 0.073(6) Uij
C(5) 0.231(2) 0.587(2) 0.776(2) 0.045(6) Uij
C(6) 0.151(2) 0.686(1) 0.740(1) 0.051(5) Uij
C(7) 0.024(2) 0.859(2) 0.526(2) 0.044(6) Uij
C(8) -0.017(2) 0.955(2) 0.481(2) 0.053(7) Uij
C(9) 0.014(2) 1.045(2) 0.503(2) 0.030(5) Uij
C(10) -0.038(2) 1.144(2) 0.457(2) 0.053(7) Uij
C(11) -0.090(2) 1.162(2) 0.364(2) 0.044(6) Uij
C(12) -0.144(2) 1.091(2) 0.336(2) 0.054(7) Uij
C(13) -0.101(2) 0.983(2) 0.394(2) 0.072(9) Uij
C(14) 0.290(2) 0.773(2) 0.810(2) 0.049(8) Uij
C(15) 0.317(2) 0.861(2) 0.836(2) 0.064(8) Uij
C(16) 0.433(2) 0.832(2) 0.913(2) 0.037(6) Uij
C(17) 0.456(3) 0.903(3) 0.948(2) 0.081(9) Uij
C(18) 0.391(3) 0.994(3) 0.922(2) 0.10(1) Uij
C(19) 0.281(2) 1.022(2) 0.854(2) 0.064(9) Uij
C(20) 0.253(2) 0.950(2) 0.804(2) 0.050(7) Uij
C(21) -0.202(2) 1.110(2) 0.240(1) 0.036(5) Uij
C(22) -0.316(4) 1.198(3) 0.225(3) 0.12(1) Uij
C(23) -0.294(2) 1.027(2) 0.245(2) 0.073(8) Uij
C(24) -0.117(3) 1.154(3) 0.152(3) 0.12(1) Uij
C(25) 0.015(2) 1.239(2) 0.480(2) 0.057(7) Uij
C(26) 0.155(2) 1.248(2) 0.466(1) 0.043(5) Uij
C(27) -0.049(3) 1.235(2) 0.562(2) 0.090(9) Uij
C(28) -0.063(2) 1.343(2) 0.418(2) 0.076(6) Uij
C(29) 0.584(3) 0.885(2) 1.020(2) 0.082(9) Uij
C(30) 0.693(2) 0.925(2) 0.968(2) 0.078(7) Uij
C(31) 0.586(3) 0.757(2) 1.075(2) 0.11(1) Uij
C(32) 0.513(2) 0.905(2) 1.113(2) 0.081(8) Uij
C(33) 0.206(2) 1.116(2) 0.853(2) 0.058(8) Uij
C(34) 0.211(2) 1.171(2) 0.926(2) 0.069(7) Uij
C(35) 0.055(2) 1.097(2) 0.862(2) 0.094(10) Uij
C(36) 0.221(3) 1.197(3) 0.736(3) 0.12(1) Uij
C(37) 0.613(2) 0.930(1) 0.593(1) 0.052(5) Uij
C(38) 0.642(2) 1.000(2) 0.647(2) 0.061(7) Uij
C(39) 0.590(2) 1.113(2) 0.582(2) 0.079(8) Uij
C(40) 0.511(2) 1.136(2) 0.502(2) 0.082(7) Uij
C(41) 0.437(2) 1.043(2) 0.503(2) 0.061(7) Uij
C(42) 0.475(2) 0.935(1) 0.562(1) 0.048(5) Uij
C(43) 0.696(2) 0.782(2) 0.732(2) 0.045(6) Uij
C(44) 0.728(2) 0.670(2) 0.784(1) 0.029(5) Uij
C(45) 0.787(2) 0.653(2) 0.869(2) 0.034(6) Uij
C(46) 0.814(2) 0.558(2) 0.925(2) 0.054(7) Uij
C(47) 0.792(2) 0.470(2) 0.891(2) 0.060(8) Uij
C(48) 0.712(2) 0.486(2) 0.818(2) 0.053(7) Uij
C(49) 0.696(2) 0.596(2) 0.749(2) 0.063(8) Uij
C(50) 0.389(2) 0.861(2) 0.453(2) 0.068(9) Uij
C(51) 0.357(2) 0.791(2) 0.409(2) 0.024(5) Uij
C(52) 0.273(3) 0.812(2) 0.346(2) 0.078(10) Uij
C(53) 0.232(2) 0.740(2) 0.301(2) 0.042(6) Uij
C(54) 0.302(2) 0.650(2) 0.323(2) 0.036(6) Uij
C(55) 0.397(2) 0.618(2) 0.387(2) 0.040(6) Uij
C(56) 0.418(2) 0.689(2) 0.436(2) 0.037(6) Uij
C(57) 0.916(3) 0.524(3) 1.021(2) 0.11(1) Uij
C(58) 0.788(2) 0.504(2) 1.110(2) 0.096(9) Uij
C(59) 0.960(2) 0.628(2) 1.024(2) 0.101(10) Uij
C(60) 0.986(2) 0.441(2) 1.026(2) 0.073(8) Uij
C(61) 0.696(2) 0.399(2) 0.783(2) 0.074(8) Uij
C(62) 0.699(2) 0.290(2) 0.875(2) 0.081(6) Uij
C(63) 0.752(2) 0.425(2) 0.661(2) 0.066(7) Uij
C(64) 0.529(3) 0.392(3) 0.765(3) 0.13(1) Uij
C(65) 0.132(2) 0.763(2) 0.230(2) 0.048(6) Uij
C(66) 0.069(2) 0.856(2) 0.211(2) 0.103(9) Uij
C(67) 0.020(3) 0.661(2) 0.287(2) 0.121(10) Uij
C(68) 0.170(3) 0.752(3) 0.132(2) 0.11(1) Uij
C(69) 0.481(2) 0.519(2) 0.417(2) 0.069(9) Uij
C(70) 0.453(2) 0.442(2) 0.509(2) 0.053(7) Uij
C(71) 0.630(2) 0.559(2) 0.383(2) 0.082(9) Uij
C(72) 0.440(2) 0.463(2) 0.337(2) 0.100(9) Uij
C(73) 0.3327 0.1562 0.1743 0.1900 Uij
C(74) 0.2825 0.2181 0.2002 0.1900 Uij
C(75) 0.3597 0.2998 0.1313 0.1900 Uij
C(76) 0.3751 0.3892 0.1058 0.1900 Uij
C(77) 0.4136 0.4974 0.0392 0.1900 Uij
C(78) 0.4684 0.5073 -0.0057 0.1900 Uij
H(1) 0.2173 0.7261 0.6017 0.0524 Uij
H(2) 0.0648 0.6696 0.7763 0.0613 Uij
H(3) -0.0171 0.6279 0.6356 0.0437 Uij
H(4) 0.0800 0.6594 0.5379 0.0437 Uij
H(5) 0.0664 0.4864 0.6794 0.0864 Uij
H(6) 0.1716 0.5213 0.5864 0.0864 Uij
H(7) 0.2217 0.4508 0.7414 0.0879 Uij
H(8) 0.3055 0.5369 0.6569 0.0879 Uij
H(9) 0.1956 0.5446 0.8420 0.0537 Uij
H(10) 0.3209 0.6032 0.7767 0.0537 Uij
H(11) 0.0129 0.8126 0.4928 0.0526 Uij
H(12) 0.3447 0.7130 0.8291 0.0584 Uij
H(13) -0.0849 1.2314 0.3166 0.0524 Uij
H(14) -0.1282 0.9281 0.3751 0.0865 Uij
H(15) 0.4795 0.7677 0.9304 0.0449 Uij
H(16) 0.4158 1.0441 0.9481 0.1160 Uij
H(17) -0.2765 1.2631 0.2114 0.1456 Uij
H(18) -0.3619 1.2012 0.1698 0.1456 Uij
H(19) -0.3766 1.1803 0.2838 0.1456 Uij
H(20) -0.3554 1.0111 0.3032 0.0876 Uij
H(21) -0.3403 1.0503 0.1870 0.0876 Uij
H(22) -0.2440 0.9664 0.2470 0.0876 Uij
H(23) -0.0478 1.1067 0.1489 0.1473 Uij
H(24) -0.1664 1.1691 0.0960 0.1473 Uij
H(25) -0.0805 1.2164 0.1509 0.1473 Uij
H(26) 0.7639 0.9022 1.0083 0.0933 Uij
H(27) 0.7081 0.9047 0.9117 0.0933 Uij
H(28) 0.6863 0.9989 0.9456 0.0933 Uij
H(29) 0.4977 0.7314 1.0929 0.1376 Uij
H(30) 0.6314 0.7276 1.0297 0.1376 Uij
H(31) 0.6312 0.7380 1.1332 0.1376 Uij
H(32) 0.5010 0.9772 1.0974 0.0969 Uij
H(33) 0.4286 0.8714 1.1316 0.0969 Uij
H(34) 0.5657 0.8773 1.1673 0.0969 Uij
H(35) 0.3009 1.1880 0.9261 0.0828 Uij
H(36) 0.1593 1.2322 0.9057 0.0828 Uij
H(37) 0.1775 1.1259 0.9909 0.0828 Uij
H(38) 0.0088 1.1614 0.8489 0.1126 Uij
H(39) 0.0372 1.0675 0.8153 0.1126 Uij
H(40) 0.0266 1.0512 0.9282 0.1126 Uij
H(41) 0.3100 1.2220 0.7174 0.1445 Uij
H(42) 0.2003 1.1625 0.6937 0.1445 Uij
H(43) 0.1621 1.2542 0.7289 0.1445 Uij
H(44) 0.1930 1.1903 0.5149 0.0518 Uij
H(45) 0.1874 1.2486 0.4007 0.0518 Uij
H(46) 0.1801 1.3104 0.4716 0.0518 Uij
H(47) -0.0377 1.2985 0.5717 0.1084 Uij
H(48) -0.1412 1.2250 0.5609 0.1084 Uij
H(49) -0.0171 1.1791 0.6160 0.1084 Uij
H(50) -0.0309 1.4005 0.4289 0.0907 Uij
H(51) -0.0487 1.3545 0.3480 0.0907 Uij
H(52) -0.1557 1.3347 0.4391 0.0907 Uij
H(53) 0.6706 0.9529 0.5323 0.0620 Uij
H(54) 0.4165 0.9136 0.6219 0.0571 Uij
H(55) 0.5960 0.9764 0.7131 0.0731 Uij
H(56) 0.7345 1.0018 0.6514 0.0731 Uij
H(57) 0.5397 1.1373 0.6295 0.0948 Uij
H(58) 0.6673 1.1541 0.5547 0.0948 Uij
H(59) 0.4474 1.1876 0.5057 0.0981 Uij
H(60) 0.5668 1.1620 0.4408 0.0981 Uij
H(61) 0.3471 1.0511 0.5274 0.0736 Uij
H(62) 0.4413 1.0484 0.4356 0.0736 Uij
H(63) 0.7126 0.8305 0.7613 0.0534 Uij
H(64) 0.8085 0.7099 0.8865 0.0405 Uij
H(65) 0.8331 0.4045 0.9212 0.0718 Uij
H(66) 0.3441 0.9258 0.4297 0.0818 Uij
H(67) 0.2341 0.8792 0.3262 0.0934 Uij
H(68) 0.2837 0.6052 0.2900 0.0435 Uij
H(69) 0.7282 0.5611 1.0912 0.1158 Uij
H(70) 0.7432 0.4420 1.1189 0.1158 Uij
H(71) 0.8203 0.4980 1.1714 0.1158 Uij
H(72) 0.9845 0.6167 1.0884 0.1214 Uij
H(73) 1.0343 0.6542 0.9750 0.1214 Uij
H(74) 0.8890 0.6762 1.0095 0.1214 Uij
H(75) 0.9278 0.3831 1.0436 0.0874 Uij
H(76) 1.0350 0.4510 0.9630 0.0874 Uij
H(77) 1.0452 0.4274 1.0758 0.0874 Uij
H(78) 0.6418 0.2935 0.9309 0.0967 Uij
H(79) 0.6702 0.2364 0.8562 0.0967 Uij
H(80) 0.7873 0.2759 0.8931 0.0967 Uij
H(81) 0.8459 0.4301 0.6519 0.0794 Uij
H(82) 0.7256 0.3708 0.6412 0.0794 Uij
H(83) 0.7147 0.4889 0.6205 0.0794 Uij
H(84) 0.5059 0.4537 0.7124 0.1599 Uij
H(85) 0.5171 0.3338 0.7466 0.1599 Uij
H(86) 0.4740 0.3850 0.8247 0.1599 Uij
H(87) 0.1308 0.9105 0.1801 0.1234 Uij
H(88) 0.0025 0.8612 0.1679 0.1234 Uij
H(89) 0.0280 0.8595 0.2724 0.1234 Uij
H(90) -0.0223 0.6648 0.3476 0.1452 Uij
H(91) -0.0459 0.6660 0.2428 0.1452 Uij
H(92) 0.0654 0.5967 0.3000 0.1452 Uij
H(93) 0.2122 0.6864 0.1421 0.1364 Uij
H(94) 0.0930 0.7559 0.0988 0.1364 Uij
H(95) 0.2301 0.8057 0.0909 0.1364 Uij
H(96) 0.4653 0.4674 0.5605 0.0634 Uij
H(97) 0.3632 0.4200 0.5170 0.0634 Uij
H(98) 0.5106 0.3844 0.5147 0.0634 Uij
H(99) 0.6885 0.5006 0.3966 0.0984 Uij
H(100) 0.6402 0.5992 0.3137 0.0984 Uij
H(101) 0.6508 0.5998 0.4199 0.0984 Uij
H(102) 0.3477 0.4486 0.3488 0.1200 Uij
H(103) 0.4613 0.5095 0.2699 0.1200 Uij
H(104) 0.4890 0.4006 0.3479 0.1200 Uij
H(105) 0.1906 0.2259 0.1912 0.2280 Uij
H(106) 0.2934 0.2071 0.2679 0.2280 Uij
H(107) 0.4466 0.2751 0.1465 0.2280 Uij
H(108) 0.3436 0.2941 0.0700 0.2280 Uij
H(109) 0.2855 0.4050 0.1227 0.2280 Uij
H(110) 0.4266 0.3858 0.1579 0.2280 Uij
H(111) 0.3353 0.5308 0.0121 0.2280 Uij
H(112) 0.4425 0.5299 0.0809 0.2280 Uij
H(113) 0.2959 0.0902 0.2150 0.2280 Uij
H(114) 0.3189 0.1709 0.1064 0.2280 Uij
H(115) 0.4253 0.1556 0.1798 0.2280 Uij
H(116) 0.5489 0.4750 0.0183 0.2280 Uij
H(117) 0.4412 0.4791 -0.0513 0.2280 Uij
H(118) 0.4821 0.5799 -0.0388 0.2280 Uij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn 0 2 0.337 0.728 'International Tables'
N 0 6 0.006 0.003 'International Tables'
C 0 75 0.003 0.002 'International Tables'
H 0 111 0.000 0.000 'International Tables'
O 0 4 0.011 0.006 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Mn(1) O(2) 87.0(7) yes
O(1) Mn(1) N(1) 87.9(7) yes
O(1) Mn(1) N(2) 150.2(6) yes
O(1) Mn(1) N(3) 105.7(8) yes
O(2) Mn(1) N(1) 153.9(6) yes
O(2) Mn(1) N(2) 88.3(6) yes
O(2) Mn(1) N(3) 103.3(9) yes
N(1) Mn(1) N(2) 83.5(7) yes
N(1) Mn(1) N(3) 102.7(9) yes
N(2) Mn(1) N(3) 104.0(8) yes
O(3) Mn(2) O(4) 80.4(6) yes
O(3) Mn(2) N(4) 91.6(7) yes
O(3) Mn(2) N(5) 138.9(6) yes
O(3) Mn(2) N(6) 112.9(8) yes
O(4) Mn(2) N(4) 155.0(6) yes
O(4) Mn(2) N(5) 90.8(6) yes
O(4) Mn(2) N(6) 105.0(8) yes
N(4) Mn(2) N(5) 79.7(7) yes
N(4) Mn(2) N(6) 99.9(8) yes
N(5) Mn(2) N(6) 108.2(8) yes
Mn(1) O(1) C(9) 129(1) yes
Mn(1) O(2) C(20) 127(1) yes
Mn(2) O(3) C(49) 125(1) yes
Mn(2) O(4) C(56) 125(1) yes
Mn(1) N(1) C(1) 114(1) yes
Mn(1) N(1) C(7) 122(1) yes
C(1) N(1) C(7) 122(1) yes
Mn(1) N(2) C(6) 107.2(10) yes
Mn(1) N(2) C(14) 128(1) yes
C(6) N(2) C(14) 123(1) yes
Mn(2) N(4) C(37) 111(1) yes
Mn(2) N(4) C(43) 129(1) yes
C(37) N(4) C(43) 118(1) yes
Mn(2) N(5) C(42) 118(1) yes
Mn(2) N(5) C(50) 122(1) yes
C(42) N(5) C(50) 119(1) yes
N(1) C(1) C(2) 119(1) yes
N(1) C(1) C(6) 108(1) yes
C(2) C(1) C(6) 115(1) yes
C(1) C(2) C(3) 116(1) yes
C(2) C(3) C(4) 117(2) yes
C(3) C(4) C(5) 123(1) yes
C(4) C(5) C(6) 109(1) yes
N(2) C(6) C(1) 111(1) yes
N(2) C(6) C(5) 116(1) yes
C(1) C(6) C(5) 111(1) yes
N(1) C(7) C(8) 130(2) yes
C(7) C(8) C(9) 125(1) yes
C(7) C(8) C(13) 121(2) yes
C(9) C(8) C(13) 112(2) yes
O(1) C(9) C(8) 117(1) yes
O(1) C(9) C(10) 117(2) yes
C(8) C(9) C(10) 124(1) yes
C(9) C(10) C(11) 115(2) yes
C(9) C(10) C(25) 119(1) yes
C(11) C(10) C(25) 119(2) yes
C(10) C(11) C(12) 126(2) yes
C(11) C(12) C(13) 112(2) yes
C(11) C(12) C(21) 127(2) yes
C(13) C(12) C(21) 117(2) yes
C(8) C(13) C(12) 123(2) yes
N(2) C(14) C(15) 119(2) yes
C(14) C(15) C(16) 110(2) yes
C(14) C(15) C(20) 123(2) yes
C(16) C(15) C(20) 125(2) yes
C(15) C(16) C(17) 115(2) yes
C(16) C(17) C(18) 122(3) yes
C(16) C(17) C(29) 118(2) yes
C(18) C(17) C(29) 118(3) yes
C(17) C(18) C(19) 123(3) yes
C(18) C(19) C(20) 118(2) yes
C(18) C(19) C(33) 114(2) yes
C(20) C(19) C(33) 127(2) yes
O(2) C(20) C(15) 129(2) yes
O(2) C(20) C(19) 116(2) yes
C(15) C(20) C(19) 114(2) yes
C(12) C(21) C(22) 110(2) yes
C(12) C(21) C(23) 114(1) yes
C(12) C(21) C(24) 116(1) yes
C(22) C(21) C(23) 94(1) yes
C(22) C(21) C(24) 100(2) yes
C(23) C(21) C(24) 117(2) yes
C(10) C(25) C(26) 113(1) yes
C(10) C(25) C(27) 105(2) yes
C(10) C(25) C(28) 108(1) yes
C(26) C(25) C(27) 120(2) yes
C(26) C(25) C(28) 114(1) yes
C(27) C(25) C(28) 91(2) yes
C(17) C(29) C(30) 112(2) yes
C(17) C(29) C(31) 101(2) yes
C(17) C(29) C(32) 101(2) yes
C(30) C(29) C(31) 114(2) yes
C(30) C(29) C(32) 127(2) yes
C(31) C(29) C(32) 95(2) yes
C(19) C(33) C(34) 125(2) yes
C(19) C(33) C(35) 110(2) yes
C(19) C(33) C(36) 106(2) yes
C(34) C(33) C(35) 101(2) yes
C(34) C(33) C(36) 112(2) yes
C(35) C(33) C(36) 97(2) yes
N(4) C(37) C(38) 117(1) yes
N(4) C(37) C(42) 105(1) yes
C(38) C(37) C(42) 117(1) yes
C(37) C(38) C(39) 105(1) yes
C(38) C(39) C(40) 125(2) yes
C(39) C(40) C(41) 113(1) yes
C(40) C(41) C(42) 122(1) yes
N(5) C(42) C(37) 104(1) yes
N(5) C(42) C(41) 121(1) yes
C(37) C(42) C(41) 111(1) yes
N(4) C(43) C(44) 121(1) yes
C(43) C(44) C(45) 111(1) yes
C(43) C(44) C(49) 121(1) yes
C(45) C(44) C(49) 126(2) yes
C(44) C(45) C(46) 118(2) yes
C(45) C(46) C(47) 120(2) yes
C(45) C(46) C(57) 124(2) yes
C(47) C(46) C(57) 112(2) yes
C(46) C(47) C(48) 118(2) yes
C(47) C(48) C(49) 116(2) yes
C(47) C(48) C(61) 117(2) yes
C(49) C(48) C(61) 120(2) yes
O(3) C(49) C(44) 124(2) yes
O(3) C(49) C(48) 117(2) yes
C(44) C(49) C(48) 115(2) yes
N(5) C(50) C(51) 131(2) yes
C(50) C(51) C(52) 122(2) yes
C(50) C(51) C(56) 120(1) yes
C(52) C(51) C(56) 116(2) yes
C(51) C(52) C(53) 124(2) yes
C(52) C(53) C(54) 114(2) yes
C(52) C(53) C(65) 124(2) yes
C(54) C(53) C(65) 120(2) yes
C(53) C(54) C(55) 126(2) yes
C(54) C(55) C(56) 113(2) yes
C(54) C(55) C(69) 130(2) yes
C(56) C(55) C(69) 115(1) yes
O(4) C(56) C(51) 117(1) yes
O(4) C(56) C(55) 119(1) yes
C(51) C(56) C(55) 122(1) yes
C(46) C(57) C(58) 93(1) yes
C(46) C(57) C(59) 105(2) yes
C(46) C(57) C(60) 111(2) yes
C(58) C(57) C(59) 95(2) yes
C(58) C(57) C(60) 114(2) yes
C(59) C(57) C(60) 129(2) yes
C(48) C(61) C(62) 109(2) yes
C(48) C(61) C(63) 114(2) yes
C(48) C(61) C(64) 109(1) yes
C(62) C(61) C(63) 128(2) yes
C(62) C(61) C(64) 96(1) yes
C(63) C(61) C(64) 93(1) yes
C(53) C(65) C(66) 116(2) yes
C(53) C(65) C(67) 102(1) yes
C(53) C(65) C(68) 118(2) yes
C(66) C(65) C(67) 110(1) yes
C(66) C(65) C(68) 107(2) yes
C(67) C(65) C(68) 100(2) yes
C(55) C(69) C(70) 119(2) yes
C(55) C(69) C(71) 104(2) yes
C(55) C(69) C(72) 102(2) yes
C(70) C(69) C(71) 117(2) yes
C(70) C(69) C(72) 102(2) yes
C(71) C(69) C(72) 107(2) yes
C(73) C(74) C(75) 95.064(3) yes
C(74) C(75) C(76) 141.932(1) yes
C(75) C(76) C(77) 159.2208(6) yes
C(76) C(77) C(78) 120.3891(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) O(1) 2.00(2) yes
Mn(1) O(2) 1.93(2) yes
Mn(1) N(1) 1.98(2) yes
Mn(1) N(2) 1.96(1) yes
Mn(1) N(3) 1.56(2) yes
Mn(2) O(3) 1.82(1) yes
Mn(2) O(4) 1.89(1) yes
Mn(2) N(4) 1.94(2) yes
Mn(2) N(5) 1.96(2) yes
Mn(2) N(6) 1.50(2) yes
O(1) C(9) 1.19(2) yes
O(2) C(20) 1.08(2) yes
O(3) C(49) 1.47(3) yes
O(4) C(56) 1.47(2) yes
N(1) C(1) 1.47(2) yes
N(1) C(7) 1.18(2) yes
N(2) C(6) 1.51(2) yes
N(2) C(14) 1.21(2) yes
N(4) C(37) 1.51(2) yes
N(4) C(43) 1.36(2) yes
N(5) C(42) 1.47(2) yes
N(5) C(50) 1.35(3) yes
C(1) C(2) 1.47(2) yes
C(1) C(6) 1.45(2) yes
C(2) C(3) 1.43(3) yes
C(3) C(4) 1.25(2) yes
C(4) C(5) 1.66(3) yes
C(5) C(6) 1.52(2) yes
C(7) C(8) 1.32(3) yes
C(8) C(9) 1.46(3) yes
C(8) C(13) 1.52(3) yes
C(9) C(10) 1.39(3) yes
C(10) C(11) 1.44(3) yes
C(10) C(25) 1.59(3) yes
C(11) C(12) 1.35(3) yes
C(12) C(13) 1.50(3) yes
C(12) C(21) 1.49(3) yes
C(14) C(15) 1.45(4) yes
C(15) C(16) 1.64(3) yes
C(15) C(20) 1.32(3) yes
C(16) C(17) 1.30(4) yes
C(17) C(18) 1.34(4) yes
C(17) C(29) 1.71(4) yes
C(18) C(19) 1.51(3) yes
C(19) C(20) 1.48(3) yes
C(19) C(33) 1.48(4) yes
C(21) C(22) 1.61(4) yes
C(21) C(23) 1.49(3) yes
C(21) C(24) 1.39(3) yes
C(25) C(26) 1.42(3) yes
C(25) C(27) 1.27(3) yes
C(25) C(28) 1.62(3) yes
C(29) C(30) 1.28(3) yes
C(29) C(31) 1.66(4) yes
C(29) C(32) 1.56(3) yes
C(33) C(34) 1.51(3) yes
C(33) C(35) 1.54(3) yes
C(33) C(36) 1.64(4) yes
C(37) C(38) 1.51(3) yes
C(37) C(42) 1.50(2) yes
C(38) C(39) 1.60(3) yes
C(39) C(40) 1.42(3) yes
C(40) C(41) 1.51(3) yes
C(41) C(42) 1.48(3) yes
C(43) C(44) 1.49(3) yes
C(44) C(45) 1.37(3) yes
C(44) C(49) 1.35(3) yes
C(45) C(46) 1.30(3) yes
C(46) C(47) 1.50(4) yes
C(46) C(57) 1.74(4) yes
C(47) C(48) 1.35(3) yes
C(48) C(49) 1.50(3) yes
C(48) C(61) 1.49(3) yes
C(50) C(51) 1.40(3) yes
C(51) C(52) 1.26(3) yes
C(51) C(56) 1.45(3) yes
C(52) C(53) 1.48(4) yes
C(53) C(54) 1.35(3) yes
C(53) C(65) 1.46(3) yes
C(54) C(55) 1.36(3) yes
C(55) C(56) 1.44(3) yes
C(55) C(69) 1.53(3) yes
C(57) C(58) 1.68(4) yes
C(57) C(59) 1.54(4) yes
C(57) C(60) 1.31(4) yes
C(61) C(62) 1.60(3) yes
C(61) C(63) 1.70(3) yes
C(61) C(64) 1.75(4) yes
C(65) C(66) 1.35(3) yes
C(65) C(67) 1.75(3) yes
C(65) C(68) 1.49(3) yes
C(69) C(70) 1.38(3) yes
C(69) C(71) 1.59(3) yes
C(69) C(72) 1.70(4) yes
C(73) C(74) 1.134 yes
C(74) C(75) 1.397 yes
C(75) C(76) 1.166 yes
C(76) C(77) 1.491 yes
C(77) C(78) 0.777 yes
