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#$Date: 2021-07-08 10:11:41 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564031.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_1564031
loop_
_publ_author_name
'Turquet, François-Xavier'
'Garcia-Cirera, Beltzane'
'Albela, Belén'
'Bonneviot, Laurent'
'Font-Bardia, Mercè'
'Corbella, Montserrat'
_publ_section_title
;
 Reactivity of 9-anthracenecarboxylate in the presence of Mn(II) and
 Mn(III) ions: Biomimetic aerobic oxidative decarboxylation catalysed by a
 manganese(III) 2,2′-bipyridine complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119949
_journal_paper_doi               10.1016/j.ica.2020.119949
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C80 H54 Mn2 N4 O9, C2 H6 O'
_chemical_formula_sum            'C82 H60 Mn2 N4 O10'
_chemical_formula_weight         1371.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                108.768(2)
_cell_angle_beta                 91.291(2)
_cell_angle_gamma                90.413(2)
_cell_formula_units_Z            4
_cell_length_a                   16.1410(7)
_cell_length_b                   17.5745(8)
_cell_length_c                   24.6954(9)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.52
_cell_volume                     6630.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            368369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         2.319
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.172
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1779
_refine_ls_number_reflns         35728
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+3.7841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28304
_reflns_number_total             35728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-513-119949.cif
_cod_data_source_block           mo_I14VB157A_0m_a
_cod_database_code               1564031
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.24934(2) 0.25160(2) 0.92018(2) 0.01182(4) Uani 1 1 d . U . . .
Mn2A Mn 0.24843(2) 0.23329(2) 1.06204(2) 0.01076(4) Uani 1 1 d . U . . .
O1A O 0.16920(7) 0.16191(6) 0.86317(4) 0.0218(2) Uani 1 1 d . . . . .
O2A O 0.09166(7) 0.10993(6) 0.91688(4) 0.0219(2) Uani 1 1 d . . . . .
O3A O 0.30974(7) 0.34902(6) 0.98272(4) 0.0229(2) Uani 1 1 d . . . . .
O4A O 0.32073(7) 0.33720(6) 1.06994(4) 0.0239(2) Uani 1 1 d . . . . .
O5A O 0.33715(7) 0.16291(7) 0.92191(5) 0.0269(2) Uani 1 1 d . . . . .
O6A O 0.32953(8) 0.15151(7) 1.00868(4) 0.0283(3) Uani 1 1 d . . . . .
O7A O 0.15444(7) 0.30476(7) 1.11346(4) 0.0240(2) Uani 1 1 d . . . . .
O8A O 0.06639(7) 0.34254(7) 1.05666(4) 0.0240(2) Uani 1 1 d . . . . .
O9A O 0.16490(6) 0.23535(6) 0.98807(4) 0.01433(16) Uani 1 1 d . U . . .
H9AA H 0.1375(11) 0.1919(11) 0.9667(7) 0.017 Uiso 1 1 d . U . . .
H9AB H 0.1299(11) 0.2684(11) 1.0056(7) 0.017 Uiso 1 1 d . U . . .
N1A N 0.31785(7) 0.26584(7) 0.84602(5) 0.0161(2) Uani 1 1 d . U . . .
N2A N 0.18458(8) 0.34887(7) 0.89282(5) 0.0205(2) Uani 1 1 d . U . . .
N3A N 0.30857(7) 0.22340(7) 1.14218(5) 0.0147(2) Uani 1 1 d . U . . .
N4A N 0.18488(8) 0.12902(7) 1.08264(5) 0.0189(2) Uani 1 1 d . . . . .
C1A C 0.11086(9) 0.11836(8) 0.87015(6) 0.0151(3) Uani 1 1 d . . . . .
C2A C 0.05860(9) 0.07586(8) 0.81738(6) 0.0146(3) Uani 1 1 d . . . . .
C3A C -0.01967(9) 0.10711(9) 0.81124(6) 0.0174(3) Uani 1 1 d . . . . .
C4A C -0.04950(10) 0.17860(9) 0.85211(7) 0.0236(3) Uani 1 1 d . . . . .
H4A H -0.016434 0.205605 0.885119 0.028 Uiso 1 1 calc R U . . .
C5A C -0.12472(11) 0.20833(11) 0.84422(8) 0.0331(4) Uani 1 1 d . . . . .
H5A H -0.143164 0.256411 0.871486 0.040 Uiso 1 1 calc R U . . .
C6A C -0.17588(11) 0.16860(13) 0.79595(8) 0.0376(4) Uani 1 1 d . . . . .
H6A H -0.228697 0.189676 0.791503 0.045 Uiso 1 1 calc R U . . .
C7A C -0.15013(10) 0.10071(12) 0.75597(7) 0.0318(4) Uani 1 1 d . . . . .
H7A H -0.185221 0.074650 0.723838 0.038 Uiso 1 1 calc R U . . .
C8A C -0.07071(9) 0.06777(10) 0.76157(6) 0.0214(3) Uani 1 1 d . . . . .
C9A C -0.04084(10) 0.00042(10) 0.71985(6) 0.0234(3) Uani 1 1 d . . . . .
H9A H -0.075312 -0.026618 0.687599 0.028 Uiso 1 1 calc R U . . .
C10A C 0.03859(9) -0.02825(9) 0.72437(6) 0.0191(3) Uani 1 1 d . . . . .
C11A C 0.07232(11) -0.09287(10) 0.67955(6) 0.0270(3) Uani 1 1 d . . . . .
H11A H 0.038718 -0.119810 0.646806 0.032 Uiso 1 1 calc R U . . .
C12A C 0.15142(12) -0.11636(10) 0.68295(7) 0.0298(4) Uani 1 1 d . . . . .
H12A H 0.173313 -0.158152 0.652030 0.036 Uiso 1 1 calc R U . . .
C13A C 0.20183(11) -0.07913(10) 0.73227(7) 0.0271(3) Uani 1 1 d . . . . .
H13A H 0.257040 -0.096605 0.734247 0.033 Uiso 1 1 calc R U . . .
C14A C 0.17195(9) -0.01848(9) 0.77694(6) 0.0207(3) Uani 1 1 d . . . . .
H14A H 0.206048 0.004918 0.810099 0.025 Uiso 1 1 calc R U . . .
C15A C 0.08974(9) 0.01023(8) 0.77431(6) 0.0158(3) Uani 1 1 d . . . . .
C16A C 0.33622(8) 0.37103(8) 1.03353(6) 0.0146(3) Uani 1 1 d . . . . .
C17A C 0.39183(8) 0.44444(8) 1.05247(5) 0.0135(2) Uani 1 1 d . . . . .
C18A C 0.35817(9) 0.52069(8) 1.06109(6) 0.0148(3) Uani 1 1 d . . . . .
C19A C 0.27190(9) 0.53227(9) 1.05291(6) 0.0196(3) Uani 1 1 d . . . . .
H19A H 0.235281 0.487038 1.041336 0.023 Uiso 1 1 calc R U . . .
C20A C 0.24125(10) 0.60719(10) 1.06145(7) 0.0250(3) Uani 1 1 d . . . . .
H20A H 0.183849 0.613644 1.055079 0.030 Uiso 1 1 calc R U . . .
C21A C 0.29499(10) 0.67579(9) 1.07987(7) 0.0271(3) Uani 1 1 d . . . . .
H21A H 0.272934 0.727913 1.086686 0.033 Uiso 1 1 calc R U . . .
C22A C 0.37736(10) 0.66735(9) 1.08777(7) 0.0228(3) Uani 1 1 d . . . . .
H22A H 0.412360 0.713757 1.099886 0.027 Uiso 1 1 calc R U . . .
C23A C 0.41240(9) 0.58997(8) 1.07821(6) 0.0167(3) Uani 1 1 d . . . . .
C24A C 0.49749(9) 0.57982(8) 1.08301(6) 0.0185(3) Uani 1 1 d . . . . .
H24A H 0.533305 0.625652 1.093184 0.022 Uiso 1 1 calc R U . . .
C25A C 0.53125(9) 0.50386(8) 1.07321(6) 0.0160(3) Uani 1 1 d . . . . .
C26A C 0.61858(9) 0.49311(9) 1.07607(6) 0.0201(3) Uani 1 1 d . . . . .
H26A H 0.654814 0.538428 1.083995 0.024 Uiso 1 1 calc R U . . .
C27A C 0.65076(9) 0.41901(10) 1.06762(6) 0.0220(3) Uani 1 1 d . . . . .
H27A H 0.709043 0.412859 1.069799 0.026 Uiso 1 1 calc R U . . .
C28A C 0.59720(9) 0.35090(9) 1.05553(6) 0.0201(3) Uani 1 1 d . . . . .
H28A H 0.620068 0.299492 1.050517 0.024 Uiso 1 1 calc R U . . .
C29A C 0.51358(9) 0.35796(8) 1.05101(6) 0.0168(3) Uani 1 1 d . . . . .
H29A H 0.478988 0.311393 1.042300 0.020 Uiso 1 1 calc R U . . .
C30A C 0.47727(8) 0.43475(8) 1.05923(5) 0.0135(2) Uani 1 1 d . . . . .
C31A C 0.35396(8) 0.12988(8) 0.95836(6) 0.0149(3) Uani 1 1 d . . . . .
C32A C 0.40731(9) 0.05632(8) 0.94090(5) 0.0138(2) Uani 1 1 d . . . . .
C33A C 0.49376(9) 0.06416(8) 0.94314(5) 0.0139(2) Uani 1 1 d . . . . .
C34A C 0.53590(9) 0.14007(8) 0.95594(6) 0.0177(3) Uani 1 1 d . . . . .
H34A H 0.504711 0.187848 0.963583 0.021 Uiso 1 1 calc R U . . .
C35A C 0.62021(10) 0.14458(9) 0.95730(6) 0.0227(3) Uani 1 1 d . . . . .
H35A H 0.647008 0.195356 0.964772 0.027 Uiso 1 1 calc R U . . .
C36A C 0.66872(10) 0.07460(10) 0.94771(7) 0.0247(3) Uani 1 1 d . . . . .
H36A H 0.727496 0.078883 0.949717 0.030 Uiso 1 1 calc R U . . .
C37A C 0.63096(9) 0.00165(9) 0.93569(6) 0.0214(3) Uani 1 1 d . . . . .
H37A H 0.663827 -0.044758 0.930055 0.026 Uiso 1 1 calc R U . . .
C38A C 0.54298(9) -0.00679(8) 0.93134(6) 0.0162(3) Uani 1 1 d . . . . .
C39A C 0.50391(9) -0.08218(8) 0.91542(6) 0.0187(3) Uani 1 1 d . . . . .
H39A H 0.536624 -0.128971 0.908067 0.022 Uiso 1 1 calc R U . . .
C40A C 0.41800(9) -0.09018(8) 0.91010(6) 0.0178(3) Uani 1 1 d . . . . .
C41A C 0.37730(11) -0.16711(9) 0.89127(7) 0.0258(3) Uani 1 1 d . . . . .
H41A H 0.409478 -0.214409 0.882069 0.031 Uiso 1 1 calc R U . . .
C42A C 0.29352(12) -0.17361(10) 0.88633(7) 0.0315(4) Uani 1 1 d . . . . .
H42A H 0.267648 -0.225272 0.873589 0.038 Uiso 1 1 calc R U . . .
C43A C 0.24412(11) -0.10365(11) 0.90010(7) 0.0296(4) Uani 1 1 d . . . . .
H43A H 0.185468 -0.108972 0.896524 0.036 Uiso 1 1 calc R U . . .
C44A C 0.28003(9) -0.02911(9) 0.91835(6) 0.0215(3) Uani 1 1 d . . . . .
H44A H 0.246117 0.017044 0.927616 0.026 Uiso 1 1 calc R U . . .
C45A C 0.36799(9) -0.01944(8) 0.92373(6) 0.0158(3) Uani 1 1 d . . . . .
C46A C 0.38051(9) 0.21875(9) 0.82192(6) 0.0210(3) Uani 1 1 d . . . . .
H46A H 0.398298 0.179007 0.837939 0.025 Uiso 1 1 calc R U . . .
C47A C 0.42083(10) 0.22529(11) 0.77449(7) 0.0271(3) Uani 1 1 d . . . . .
H47A H 0.465359 0.190997 0.758422 0.033 Uiso 1 1 calc R U . . .
C48A C 0.39448(11) 0.28288(12) 0.75136(7) 0.0318(4) Uani 1 1 d . . . . .
H48A H 0.420828 0.288947 0.718955 0.038 Uiso 1 1 calc R U . . .
C49A C 0.32958(11) 0.33163(10) 0.77561(7) 0.0284(4) Uani 1 1 d . . . . .
H49A H 0.310631 0.371310 0.759890 0.034 Uiso 1 1 calc R U . . .
C50A C 0.29192(9) 0.32221(9) 0.82345(6) 0.0191(3) Uani 1 1 d . . . . .
C51A C 0.22110(9) 0.37125(9) 0.85182(7) 0.0209(3) Uani 1 1 d . . . . .
C52A C 0.19428(11) 0.43809(10) 0.83760(8) 0.0315(4) Uani 1 1 d . . . . .
H52A H 0.221126 0.453489 0.808806 0.038 Uiso 1 1 calc R U . . .
C53A C 0.12857(12) 0.48122(11) 0.86582(9) 0.0388(5) Uani 1 1 d . . . . .
H53A H 0.109558 0.526700 0.856595 0.047 Uiso 1 1 calc R U . . .
C54A C 0.09049(12) 0.45822(11) 0.90746(9) 0.0392(5) Uani 1 1 d . . . . .
H54A H 0.044838 0.487142 0.927274 0.047 Uiso 1 1 calc R U . . .
C55A C 0.12054(11) 0.39155(10) 0.91981(8) 0.0312(4) Uani 1 1 d . . . . .
H55A H 0.094539 0.375545 0.948638 0.037 Uiso 1 1 calc R U . . .
C56A C 0.09196(8) 0.34120(8) 1.10479(6) 0.0155(3) Uani 1 1 d . . . . .
C57A C 0.04752(8) 0.38579(9) 1.15881(6) 0.0157(3) Uani 1 1 d . . . . .
C58A C 0.00052(8) 0.34176(9) 1.18604(6) 0.0184(3) Uani 1 1 d . . . . .
C59A C -0.01737(9) 0.25788(10) 1.16027(7) 0.0236(3) Uani 1 1 d . . . . .
H59A H 0.001385 0.230573 1.122926 0.028 Uiso 1 1 calc R U . . .
C60A C -0.06108(10) 0.21664(11) 1.18875(8) 0.0305(4) Uani 1 1 d . . . . .
H60A H -0.072613 0.160956 1.170954 0.037 Uiso 1 1 calc R U . . .
C61A C -0.08956(10) 0.25601(12) 1.24471(8) 0.0328(4) Uani 1 1 d . . . . .
H61A H -0.120605 0.226655 1.263789 0.039 Uiso 1 1 calc R U . . .
C62A C -0.07278(10) 0.33499(12) 1.27100(7) 0.0284(4) Uani 1 1 d . . . . .
H62A H -0.091326 0.360239 1.308715 0.034 Uiso 1 1 calc R U . . .
C63A C -0.02752(9) 0.38121(10) 1.24294(6) 0.0210(3) Uani 1 1 d . . . . .
C64A C -0.00787(9) 0.46214(10) 1.26972(6) 0.0234(3) Uani 1 1 d . . . . .
H64A H -0.025200 0.487680 1.307706 0.028 Uiso 1 1 calc R U . . .
C65A C 0.03652(9) 0.50656(9) 1.24224(6) 0.0204(3) Uani 1 1 d . . . . .
C66A C 0.05658(10) 0.58978(10) 1.26930(7) 0.0278(3) Uani 1 1 d . . . . .
H66A H 0.039354 0.615946 1.307232 0.033 Uiso 1 1 calc R U . . .
C67A C 0.09969(11) 0.63188(10) 1.24179(7) 0.0303(4) Uani 1 1 d . . . . .
H67A H 0.111529 0.687348 1.260330 0.036 Uiso 1 1 calc R U . . .
C68A C 0.12743(10) 0.59385(10) 1.18539(7) 0.0256(3) Uani 1 1 d . . . . .
H68A H 0.157478 0.624110 1.166469 0.031 Uiso 1 1 calc R U . . .
C69A C 0.11123(9) 0.51439(9) 1.15831(6) 0.0201(3) Uani 1 1 d . . . . .
H69A H 0.131079 0.489531 1.120906 0.024 Uiso 1 1 calc R U . . .
C70A C 0.06492(8) 0.46790(9) 1.18525(6) 0.0166(3) Uani 1 1 d . . . . .
C71A C 0.37188(9) 0.27121(9) 1.16923(6) 0.0194(3) Uani 1 1 d . . . . .
H71A H 0.393877 0.308627 1.152648 0.023 Uiso 1 1 calc R U . . .
C72A C 0.40672(10) 0.26849(10) 1.22035(7) 0.0268(3) Uani 1 1 d . . . . .
H72A H 0.451320 0.303512 1.238766 0.032 Uiso 1 1 calc R U . . .
C73A C 0.37461(11) 0.21325(11) 1.24375(7) 0.0313(4) Uani 1 1 d . . . . .
H73A H 0.396450 0.210361 1.279065 0.038 Uiso 1 1 calc R U . . .
C74A C 0.31082(11) 0.16247(10) 1.21560(7) 0.0270(3) Uani 1 1 d . . . . .
H74A H 0.289513 0.123144 1.230671 0.032 Uiso 1 1 calc R U . . .
C75A C 0.27783(9) 0.16932(9) 1.16480(6) 0.0176(3) Uani 1 1 d . . . . .
C76A C 0.20646(9) 0.11932(9) 1.13282(6) 0.0195(3) Uani 1 1 d . . . . .
C77A C 0.16399(12) 0.06509(11) 1.15269(8) 0.0366(4) Uani 1 1 d . . . . .
H77A H 0.179761 0.058624 1.188228 0.044 Uiso 1 1 calc R U . . .
C78A C 0.09873(14) 0.02063(13) 1.12051(9) 0.0475(5) Uani 1 1 d . . . . .
H78A H 0.068949 -0.016375 1.133832 0.057 Uiso 1 1 calc R U . . .
C79A C 0.07724(12) 0.03032(12) 1.06920(9) 0.0398(5) Uani 1 1 d . . . . .
H79A H 0.032566 0.000246 1.046328 0.048 Uiso 1 1 calc R U . . .
C80A C 0.12204(11) 0.08484(10) 1.05150(7) 0.0284(3) Uani 1 1 d . . . . .
H80A H 0.107681 0.091277 1.015721 0.034 Uiso 1 1 calc R U . . .
Mn1B Mn 0.26311(2) 0.24443(2) 0.57782(2) 0.01071(4) Uani 1 1 d . U . . .
Mn2B Mn 0.26177(2) 0.27744(2) 0.43993(2) 0.01055(4) Uani 1 1 d . U . . .
O1B O 0.35574(6) 0.31776(6) 0.63508(4) 0.01552(19) Uani 1 1 d . . . . .
O2B O 0.43002(7) 0.37555(6) 0.58334(4) 0.0202(2) Uani 1 1 d . . . . .
O3B O 0.18648(6) 0.34696(6) 0.58467(4) 0.01584(19) Uani 1 1 d . . . . .
O4B O 0.17784(6) 0.35416(6) 0.49602(4) 0.0197(2) Uani 1 1 d . . . . .
O5B O 0.18529(7) 0.16290(6) 0.51507(4) 0.0226(2) Uani 1 1 d . . . . .
O6B O 0.18981(7) 0.17145(6) 0.42692(4) 0.0219(2) Uani 1 1 d . . . . .
O7B O 0.35869(6) 0.21191(7) 0.38493(4) 0.0208(2) Uani 1 1 d . . . . .
O8B O 0.43744(6) 0.15532(6) 0.43655(4) 0.0194(2) Uani 1 1 d . . . . .
O9B O 0.34478(6) 0.26093(6) 0.50988(4) 0.01324(18) Uani 1 1 d D . . . .
H9BA H 0.3751(8) 0.2964(7) 0.5290(6) 0.020 Uiso 1 1 d D U . . .
H9BB H 0.3729(8) 0.2261(7) 0.4896(6) 0.020 Uiso 1 1 d D U . . .
N1B N 0.32189(8) 0.13679(7) 0.59530(5) 0.0198(2) Uani 1 1 d . U . . .
N2B N 0.20092(7) 0.22853(7) 0.65345(5) 0.0148(2) Uani 1 1 d . U . . .
N3B N 0.32077(7) 0.39232(7) 0.43410(5) 0.0152(2) Uani 1 1 d . U . . .
N4B N 0.21223(7) 0.29604(7) 0.35957(5) 0.0151(2) Uani 1 1 d . . . . .
C1B C 0.40490(8) 0.37081(8) 0.62991(5) 0.0123(2) Uani 1 1 d . . . . .
C2B C 0.43247(8) 0.43409(8) 0.68514(5) 0.0125(2) Uani 1 1 d . . . . .
C3B C 0.51349(8) 0.43590(8) 0.70756(6) 0.0141(2) Uani 1 1 d . . . . .
C4B C 0.57419(9) 0.37826(8) 0.68033(6) 0.0179(3) Uani 1 1 d . . . . .
H4B H 0.560031 0.336732 0.645727 0.021 Uiso 1 1 calc R U . . .
C5B C 0.65222(10) 0.38233(10) 0.70355(7) 0.0242(3) Uani 1 1 d . . . . .
H5B H 0.692050 0.344009 0.684624 0.029 Uiso 1 1 calc R U . . .
C6B C 0.67477(10) 0.44325(10) 0.75578(7) 0.0276(3) Uani 1 1 d . . . . .
H6B H 0.729670 0.445823 0.771033 0.033 Uiso 1 1 calc R U . . .
C7B C 0.61833(10) 0.49760(10) 0.78387(7) 0.0236(3) Uani 1 1 d . . . . .
H7B H 0.633848 0.537217 0.819106 0.028 Uiso 1 1 calc R U . . .
C8B C 0.53574(9) 0.49619(8) 0.76123(6) 0.0167(3) Uani 1 1 d . . . . .
C9B C 0.47636(9) 0.55062(9) 0.78999(6) 0.0180(3) Uani 1 1 d . . . . .
H9B H 0.491383 0.590326 0.825297 0.022 Uiso 1 1 calc R U . . .
C10B C 0.39560(9) 0.54832(8) 0.76833(6) 0.0153(3) Uani 1 1 d . . . . .
C11B C 0.33390(9) 0.60256(8) 0.79837(6) 0.0186(3) Uani 1 1 d . . . . .
H11B H 0.348819 0.643355 0.833178 0.022 Uiso 1 1 calc R U . . .
C12B C 0.25430(10) 0.59695(9) 0.77814(6) 0.0212(3) Uani 1 1 d . . . . .
H12B H 0.213964 0.633059 0.798982 0.025 Uiso 1 1 calc R U . . .
C13B C 0.23163(9) 0.53684(9) 0.72566(6) 0.0210(3) Uani 1 1 d . . . . .
H13B H 0.175757 0.532748 0.711964 0.025 Uiso 1 1 calc R U . . .
C14B C 0.28856(9) 0.48502(8) 0.69466(6) 0.0166(3) Uani 1 1 d . . . . .
H14B H 0.272208 0.446220 0.659256 0.020 Uiso 1 1 calc R U . . .
C15B C 0.37271(8) 0.48838(8) 0.71485(5) 0.0132(2) Uani 1 1 d . . . . .
C16B C 0.15555(8) 0.37274(8) 0.54681(5) 0.0123(2) Uani 1 1 d . . . . .
C17B C 0.08427(8) 0.43063(8) 0.56262(5) 0.0126(2) Uani 1 1 d . . . . .
C18B C 0.00583(8) 0.40132(8) 0.57054(5) 0.0139(2) Uani 1 1 d . . . . .
C19B C -0.00823(9) 0.31994(8) 0.56821(6) 0.0161(3) Uani 1 1 d . . . . .
H19B H 0.036961 0.284060 0.562006 0.019 Uiso 1 1 calc R U . . .
C20B C -0.08559(9) 0.29308(9) 0.57478(6) 0.0210(3) Uani 1 1 d . . . . .
H20B H -0.093681 0.238671 0.572863 0.025 Uiso 1 1 calc R U . . .
C21B C -0.15423(9) 0.34541(10) 0.58445(7) 0.0247(3) Uani 1 1 d . . . . .
H21B H -0.207646 0.326107 0.589554 0.030 Uiso 1 1 calc R U . . .
C22B C -0.14376(9) 0.42274(10) 0.58640(6) 0.0236(3) Uani 1 1 d . . . . .
H22B H -0.190247 0.457061 0.592649 0.028 Uiso 1 1 calc R U . . .
C23B C -0.06409(9) 0.45379(9) 0.57925(6) 0.0172(3) Uani 1 1 d . . . . .
C24B C -0.05287(9) 0.53261(9) 0.57966(6) 0.0194(3) Uani 1 1 d . . . . .
H24B H -0.099405 0.566747 0.584597 0.023 Uiso 1 1 calc R U . . .
C25B C 0.02496(9) 0.56251(8) 0.57302(6) 0.0172(3) Uani 1 1 d . . . . .
C26B C 0.03649(10) 0.64348(9) 0.57348(6) 0.0224(3) Uani 1 1 d . . . . .
H26B H -0.009907 0.677762 0.578239 0.027 Uiso 1 1 calc R U . . .
C27B C 0.11261(11) 0.67196(9) 0.56722(7) 0.0256(3) Uani 1 1 d . . . . .
H27B H 0.119063 0.725833 0.567446 0.031 Uiso 1 1 calc R U . . .
C28B C 0.18285(10) 0.62190(9) 0.56032(7) 0.0255(3) Uani 1 1 d . . . . .
H28B H 0.236069 0.642914 0.556705 0.031 Uiso 1 1 calc R U . . .
C29B C 0.17473(9) 0.54391(9) 0.55882(6) 0.0198(3) Uani 1 1 d . . . . .
H29B H 0.222329 0.511116 0.553821 0.024 Uiso 1 1 calc R U . . .
C30B C 0.09553(8) 0.51091(8) 0.56469(5) 0.0146(3) Uani 1 1 d . . . . .
C31B C 0.17214(8) 0.13627(8) 0.46212(6) 0.0147(3) Uani 1 1 d . . . . .
C32B C 0.13272(9) 0.05370(8) 0.43797(5) 0.0152(3) Uani 1 1 d . . . . .
C33B C 0.18438(9) -0.01245(8) 0.41590(6) 0.0177(3) Uani 1 1 d . . . . .
C34B C 0.27268(10) -0.00502(9) 0.41794(7) 0.0233(3) Uani 1 1 d . . . . .
H34B H 0.298047 0.046514 0.434230 0.028 Uiso 1 1 calc R U . . .
C35B C 0.32105(11) -0.07054(10) 0.39692(8) 0.0304(4) Uani 1 1 d . . . . .
H35B H 0.379675 -0.064450 0.399674 0.037 Uiso 1 1 calc R U . . .
C36B C 0.28470(12) -0.14792(10) 0.37092(8) 0.0317(4) Uani 1 1 d . . . . .
H36B H 0.319052 -0.193047 0.355566 0.038 Uiso 1 1 calc R U . . .
C37B C 0.20113(11) -0.15764(9) 0.36794(7) 0.0272(3) Uani 1 1 d . . . . .
H37B H 0.177687 -0.209711 0.350139 0.033 Uiso 1 1 calc R U . . .
C38B C 0.14747(10) -0.09121(9) 0.39099(6) 0.0202(3) Uani 1 1 d . . . . .
C39B C 0.06174(10) -0.09986(9) 0.39066(6) 0.0228(3) Uani 1 1 d . . . . .
H39B H 0.037325 -0.151581 0.373177 0.027 Uiso 1 1 calc R U . . .
C40B C 0.01051(9) -0.03490(9) 0.41523(6) 0.0200(3) Uani 1 1 d . . . . .
C41B C -0.07702(10) -0.04449(10) 0.41838(7) 0.0264(3) Uani 1 1 d . . . . .
H41B H -0.101498 -0.096640 0.403493 0.032 Uiso 1 1 calc R U . . .
C42B C -0.12575(10) 0.01940(11) 0.44220(7) 0.0281(4) Uani 1 1 d . . . . .
H42B H -0.183760 0.011586 0.444162 0.034 Uiso 1 1 calc R U . . .
C43B C -0.09069(10) 0.09800(10) 0.46425(6) 0.0244(3) Uani 1 1 d . . . . .
H43B H -0.125554 0.142579 0.480061 0.029 Uiso 1 1 calc R U . . .
C44B C -0.00720(9) 0.10994(9) 0.46289(6) 0.0202(3) Uani 1 1 d . . . . .
H44B H 0.015480 0.162792 0.478148 0.024 Uiso 1 1 calc R U . . .
C45B C 0.04644(9) 0.04418(8) 0.43889(6) 0.0165(3) Uani 1 1 d . . . . .
C46B C 0.38179(11) 0.09244(10) 0.56433(8) 0.0323(4) Uani 1 1 d . . . . .
H46B H 0.402161 0.106603 0.533008 0.039 Uiso 1 1 calc R U . . .
C47B C 0.41555(13) 0.02681(11) 0.57579(9) 0.0408(5) Uani 1 1 d . . . . .
H47B H 0.457845 -0.003597 0.552744 0.049 Uiso 1 1 calc R U . . .
C48B C 0.38620(13) 0.00680(11) 0.62142(9) 0.0394(5) Uani 1 1 d . . . . .
H48B H 0.408027 -0.037954 0.630310 0.047 Uiso 1 1 calc R U . . .
C49B C 0.32469(12) 0.05235(10) 0.65426(8) 0.0318(4) Uani 1 1 d . . . . .
H49B H 0.304041 0.039445 0.686010 0.038 Uiso 1 1 calc R U . . .
C50B C 0.29338(9) 0.11760(9) 0.64006(6) 0.0200(3) Uani 1 1 d . . . . .
C51B C 0.22688(9) 0.16903(8) 0.67306(6) 0.0178(3) Uani 1 1 d . . . . .
C52B C 0.19266(10) 0.15782(10) 0.72123(7) 0.0253(3) Uani 1 1 d . . . . .
H52B H 0.211493 0.115785 0.734586 0.030 Uiso 1 1 calc R U . . .
C53B C 0.13131(10) 0.20819(11) 0.74932(7) 0.0278(4) Uani 1 1 d . . . . .
H53B H 0.107405 0.201099 0.782204 0.033 Uiso 1 1 calc R U . . .
C54B C 0.10475(10) 0.26897(10) 0.72947(6) 0.0246(3) Uani 1 1 d . . . . .
H54B H 0.062390 0.304287 0.748209 0.029 Uiso 1 1 calc R U . . .
C55B C 0.14154(9) 0.27722(9) 0.68137(6) 0.0190(3) Uani 1 1 d . . . . .
H55B H 0.123772 0.319282 0.667679 0.023 Uiso 1 1 calc R U . . .
C56B C 0.42088(8) 0.17376(8) 0.39227(6) 0.0144(3) Uani 1 1 d . . . . .
C57B C 0.47967(8) 0.15019(8) 0.34309(5) 0.0144(3) Uani 1 1 d . . . . .
C58B C 0.53861(8) 0.20689(9) 0.33853(6) 0.0164(3) Uani 1 1 d . . . . .
C59B C 0.54774(10) 0.28490(9) 0.38021(6) 0.0230(3) Uani 1 1 d . . . . .
H59B H 0.514589 0.298947 0.413184 0.028 Uiso 1 1 calc R U . . .
C60B C 0.60323(11) 0.33909(11) 0.37318(7) 0.0322(4) Uani 1 1 d . . . . .
H60B H 0.607919 0.390855 0.401133 0.039 Uiso 1 1 calc R U . . .
C61B C 0.65443(12) 0.31973(11) 0.32472(8) 0.0336(4) Uani 1 1 d . . . . .
H61B H 0.693852 0.357991 0.320947 0.040 Uiso 1 1 calc R U . . .
C62B C 0.64713(10) 0.24663(10) 0.28379(7) 0.0271(3) Uani 1 1 d . . . . .
H62B H 0.681314 0.234449 0.251370 0.032 Uiso 1 1 calc R U . . .
C63B C 0.58894(9) 0.18777(9) 0.28864(6) 0.0193(3) Uani 1 1 d . . . . .
C64B C 0.57771(9) 0.11382(9) 0.24584(6) 0.0202(3) Uani 1 1 d . . . . .
H64B H 0.611121 0.101344 0.213030 0.024 Uiso 1 1 calc R U . . .
C65B C 0.51887(9) 0.05779(9) 0.24990(6) 0.0189(3) Uani 1 1 d . . . . .
C66B C 0.50471(11) -0.01663(10) 0.20507(6) 0.0260(3) Uani 1 1 d . . . . .
H66B H 0.538494 -0.030103 0.172420 0.031 Uiso 1 1 calc R U . . .
C67B C 0.44388(12) -0.06824(10) 0.20842(7) 0.0324(4) Uani 1 1 d . . . . .
H67B H 0.434557 -0.116840 0.177749 0.039 Uiso 1 1 calc R U . . .
C68B C 0.39379(11) -0.05027(10) 0.25753(8) 0.0325(4) Uani 1 1 d . . . . .
H68B H 0.351822 -0.087318 0.259643 0.039 Uiso 1 1 calc R U . . .
C69B C 0.40560(10) 0.01972(9) 0.30154(7) 0.0240(3) Uani 1 1 d . . . . .
H69B H 0.371616 0.030982 0.334017 0.029 Uiso 1 1 calc R U . . .
C70B C 0.46821(9) 0.07619(8) 0.29952(6) 0.0162(3) Uani 1 1 d . . . . .
C71B C 0.36863(9) 0.44314(9) 0.47524(6) 0.0205(3) Uani 1 1 d . . . . .
H71B H 0.375710 0.433290 0.510683 0.025 Uiso 1 1 calc R U . . .
C72B C 0.40816(10) 0.50937(9) 0.46822(7) 0.0249(3) Uani 1 1 d . . . . .
H72B H 0.440076 0.545324 0.498684 0.030 Uiso 1 1 calc R U . . .
C73B C 0.40024(10) 0.52209(10) 0.41600(7) 0.0284(3) Uani 1 1 d . . . . .
H73B H 0.428486 0.565792 0.409427 0.034 Uiso 1 1 calc R U . . .
C74B C 0.35057(10) 0.47025(10) 0.37342(7) 0.0253(3) Uani 1 1 d . . . . .
H74B H 0.344476 0.477903 0.337181 0.030 Uiso 1 1 calc R U . . .
C75B C 0.30964(8) 0.40688(8) 0.38408(6) 0.0161(3) Uani 1 1 d . . . . .
C76B C 0.24898(8) 0.35331(9) 0.34262(6) 0.0161(3) Uani 1 1 d . . . . .
C77B C 0.22906(9) 0.36294(10) 0.29004(6) 0.0233(3) Uani 1 1 d . . . . .
H77B H 0.255426 0.403821 0.278844 0.028 Uiso 1 1 calc R U . . .
C78B C 0.17041(10) 0.31222(11) 0.25437(7) 0.0276(4) Uani 1 1 d . . . . .
H78B H 0.156743 0.317195 0.218057 0.033 Uiso 1 1 calc R U . . .
C79B C 0.13197(9) 0.25431(11) 0.27212(7) 0.0271(3) Uani 1 1 d . . . . .
H79B H 0.090589 0.219621 0.248679 0.033 Uiso 1 1 calc R U . . .
C80B C 0.15493(9) 0.24777(9) 0.32484(6) 0.0204(3) Uani 1 1 d . . . . .
H80B H 0.128988 0.207430 0.336843 0.025 Uiso 1 1 calc R U . . .
O10A O 0.91001(11) 0.33164(11) 0.00607(9) 0.0725(6) Uani 1 1 d . . . . .
H10A H 0.957877 0.338685 0.021061 0.109 Uiso 1 1 calc R U . . .
C81A C 0.86281(14) 0.27985(16) 0.02905(11) 0.0567(6) Uani 1 1 d . . . . .
H81A H 0.803182 0.283424 0.020029 0.068 Uiso 1 1 calc R U . . .
H81B H 0.870454 0.297800 0.071189 0.068 Uiso 1 1 calc R U . . .
C82A C 0.88961(16) 0.19490(15) 0.00464(9) 0.0526(6) Uani 1 1 d . . . . .
H82A H 0.881144 0.176839 -0.037016 0.079 Uiso 1 1 calc R U . . .
H82B H 0.856847 0.160743 0.020869 0.079 Uiso 1 1 calc R U . . .
H82C H 0.948458 0.191249 0.014003 0.079 Uiso 1 1 calc R U . . .
O10B O 0.55969(8) 0.17755(11) 0.52223(7) 0.0536(4) Uani 1 1 d . . . . .
H10B H 0.530068 0.166474 0.492224 0.080 Uiso 1 1 calc R U . . .
C81B C 0.62323(13) 0.23279(13) 0.52048(9) 0.0423(5) Uani 1 1 d . . . . .
H81C H 0.650685 0.254073 0.558735 0.051 Uiso 1 1 calc R U . . .
H81D H 0.598166 0.278562 0.511301 0.051 Uiso 1 1 calc R U . . .
C82B C 0.68669(13) 0.19553(14) 0.47728(10) 0.0481(5) Uani 1 1 d . . . . .
H82D H 0.660888 0.179128 0.438881 0.072 Uiso 1 1 calc R U . . .
H82E H 0.709505 0.148335 0.484888 0.072 Uiso 1 1 calc R U . . .
H82F H 0.731348 0.234648 0.479700 0.072 Uiso 1 1 calc R U . . .
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
O3A Mn1A O5A 96.73(5) . .
O3A Mn1A O1A 170.35(4) . .
O5A Mn1A O1A 90.92(5) . .
O3A Mn1A N1A 95.46(4) . .
O5A Mn1A N1A 87.05(4) . .
O1A Mn1A N1A 90.78(4) . .
O3A Mn1A O9A 89.76(4) . .
O5A Mn1A O9A 97.56(4) . .
O1A Mn1A O9A 83.38(4) . .
N1A Mn1A O9A 172.60(4) . .
O3A Mn1A N2A 84.78(4) . .
O5A Mn1A N2A 159.60(5) . .
O1A Mn1A N2A 90.10(4) . .
N1A Mn1A N2A 72.56(5) . .
O9A Mn1A N2A 102.79(4) . .
O6A Mn2A O4A 96.03(5) . .
O6A Mn2A O7A 172.84(5) . .
O4A Mn2A O7A 90.91(5) . .
O6A Mn2A N3A 93.21(4) . .
O4A Mn2A N3A 90.22(4) . .
O7A Mn2A N3A 88.55(4) . .
O6A Mn2A O9A 92.90(4) . .
O4A Mn2A O9A 98.70(4) . .
O7A Mn2A O9A 84.25(4) . .
N3A Mn2A O9A 168.60(4) . .
O6A Mn2A N4A 89.52(5) . .
O4A Mn2A N4A 161.89(4) . .
O7A Mn2A N4A 84.40(5) . .
N3A Mn2A N4A 72.22(4) . .
O9A Mn2A N4A 98.22(4) . .
C1A O1A Mn1A 134.14(9) . .
C16A O3A Mn1A 141.87(10) . .
C16A O4A Mn2A 130.06(9) . .
C31A O5A Mn1A 131.96(9) . .
C31A O6A Mn2A 140.34(10) . .
C56A O7A Mn2A 136.06(9) . .
Mn2A O9A Mn1A 106.22(4) . .
Mn2A O9A H9AA 121.6(11) . .
Mn1A O9A H9AA 98.4(11) . .
Mn2A O9A H9AB 99.9(12) . .
Mn1A O9A H9AB 125.2(12) . .
H9AA O9A H9AB 107.4(16) . .
C46A N1A C50A 118.98(12) . .
C46A N1A Mn1A 122.84(9) . .
C50A N1A Mn1A 118.11(10) . .
C55A N2A C51A 118.58(14) . .
C55A N2A Mn1A 124.38(11) . .
C51A N2A Mn1A 116.38(10) . .
C71A N3A C75A 119.06(12) . .
C71A N3A Mn2A 122.34(10) . .
C75A N3A Mn2A 118.56(9) . .
C80A N4A C76A 118.99(13) . .
C80A N4A Mn2A 124.06(10) . .
C76A N4A Mn2A 116.44(10) . .
O2A C1A O1A 125.60(13) . .
O2A C1A C2A 118.56(12) . .
O1A C1A C2A 115.80(12) . .
C15A C2A C3A 121.13(12) . .
C15A C2A C1A 120.56(12) . .
C3A C2A C1A 118.20(12) . .
C2A C3A C4A 122.13(13) . .
C2A C3A C8A 119.36(13) . .
C4A C3A C8A 118.49(14) . .
C5A C4A C3A 120.69(16) . .
C5A C4A H4A 119.7 . .
C3A C4A H4A 119.7 . .
C4A C5A C6A 120.87(17) . .
C4A C5A H5A 119.6 . .
C6A C5A H5A 119.6 . .
C7A C6A C5A 120.54(16) . .
C7A C6A H6A 119.7 . .
C5A C6A H6A 119.7 . .
C6A C7A C8A 120.86(16) . .
C6A C7A H7A 119.6 . .
C8A C7A H7A 119.6 . .
C9A C8A C7A 122.18(14) . .
C9A C8A C3A 119.27(14) . .
C7A C8A C3A 118.53(15) . .
C8A C9A C10A 121.50(13) . .
C8A C9A H9A 119.2 . .
C10A C9A H9A 119.2 . .
C9A C10A C11A 121.83(14) . .
C9A C10A C15A 119.53(13) . .
C11A C10A C15A 118.58(14) . .
C12A C11A C10A 121.07(15) . .
C12A C11A H11A 119.5 . .
C10A C11A H11A 119.5 . .
C11A C12A C13A 120.54(15) . .
C11A C12A H12A 119.7 . .
C13A C12A H12A 119.7 . .
C14A C13A C12A 120.72(15) . .
C14A C13A H13A 119.6 . .
C12A C13A H13A 119.6 . .
C13A C14A C15A 120.62(14) . .
C13A C14A H14A 119.7 . .
C15A C14A H14A 119.7 . .
C2A C15A C14A 122.50(13) . .
C2A C15A C10A 119.06(13) . .
C14A C15A C10A 118.39(13) . .
O3A C16A O4A 125.83(13) . .
O3A C16A C17A 116.96(12) . .
O4A C16A C17A 117.21(12) . .
C18A C17A C30A 121.22(12) . .
C18A C17A C16A 119.77(12) . .
C30A C17A C16A 118.97(12) . .
C17A C18A C19A 122.55(13) . .
C17A C18A C23A 119.01(13) . .
C19A C18A C23A 118.44(13) . .
C20A C19A C18A 121.06(14) . .
C20A C19A H19A 119.5 . .
C18A C19A H19A 119.5 . .
C19A C20A C21A 120.21(15) . .
C19A C20A H20A 119.9 . .
C21A C20A H20A 119.9 . .
C22A C21A C20A 120.56(14) . .
C22A C21A H21A 119.7 . .
C20A C21A H21A 119.7 . .
C21A C22A C23A 121.13(14) . .
C21A C22A H22A 119.4 . .
C23A C22A H22A 119.4 . .
C24A C23A C22A 121.86(13) . .
C24A C23A C18A 119.53(13) . .
C22A C23A C18A 118.57(13) . .
C23A C24A C25A 121.46(13) . .
C23A C24A H24A 119.3 . .
C25A C24A H24A 119.3 . .
C24A C25A C26A 121.50(13) . .
C24A C25A C30A 119.45(13) . .
C26A C25A C30A 119.05(13) . .
C27A C26A C25A 121.03(14) . .
C27A C26A H26A 119.5 . .
C25A C26A H26A 119.5 . .
C26A C27A C28A 119.93(14) . .
C26A C27A H27A 120.0 . .
C28A C27A H27A 120.0 . .
C29A C28A C27A 121.11(14) . .
C29A C28A H28A 119.4 . .
C27A C28A H28A 119.4 . .
C28A C29A C30A 120.70(13) . .
C28A C29A H29A 119.6 . .
C30A C29A H29A 119.6 . .
C17A C30A C29A 122.67(12) . .
C17A C30A C25A 119.18(12) . .
C29A C30A C25A 118.12(13) . .
O5A C31A O6A 125.82(13) . .
O5A C31A C32A 118.03(12) . .
O6A C31A C32A 116.15(12) . .
C33A C32A C45A 121.38(12) . .
C33A C32A C31A 120.36(12) . .
C45A C32A C31A 118.25(12) . .
C32A C33A C34A 122.91(12) . .
C32A C33A C38A 119.05(12) . .
C34A C33A C38A 118.04(13) . .
C35A C34A C33A 120.73(13) . .
C35A C34A H34A 119.6 . .
C33A C34A H34A 119.6 . .
C34A C35A C36A 121.07(14) . .
C34A C35A H35A 119.5 . .
C36A C35A H35A 119.5 . .
C37A C36A C35A 119.84(14) . .
C37A C36A H36A 120.1 . .
C35A C36A H36A 120.1 . .
C36A C37A C38A 121.32(14) . .
C36A C37A H37A 119.3 . .
C38A C37A H37A 119.3 . .
C39A C38A C37A 121.57(13) . .
C39A C38A C33A 119.54(13) . .
C37A C38A C33A 118.88(13) . .
C40A C39A C38A 121.34(13) . .
C40A C39A H39A 119.3 . .
C38A C39A H39A 119.3 . .
C39A C40A C41A 121.95(14) . .
C39A C40A C45A 119.58(13) . .
C41A C40A C45A 118.47(14) . .
C42A C41A C40A 121.05(15) . .
C42A C41A H41A 119.5 . .
C40A C41A H41A 119.5 . .
C41A C42A C43A 120.44(15) . .
C41A C42A H42A 119.8 . .
C43A C42A H42A 119.8 . .
C44A C43A C42A 120.65(16) . .
C44A C43A H43A 119.7 . .
C42A C43A H43A 119.7 . .
C43A C44A C45A 120.80(15) . .
C43A C44A H44A 119.6 . .
C45A C44A H44A 119.6 . .
C32A C45A C44A 122.44(13) . .
C32A C45A C40A 118.96(13) . .
C44A C45A C40A 118.58(13) . .
N1A C46A C47A 122.95(14) . .
N1A C46A H46A 118.5 . .
C47A C46A H46A 118.5 . .
C48A C47A C46A 118.18(16) . .
C48A C47A H47A 120.9 . .
C46A C47A H47A 120.9 . .
C47A C48A C49A 119.51(15) . .
C47A C48A H48A 120.2 . .
C49A C48A H48A 120.2 . .
C48A C49A C50A 119.47(15) . .
C48A C49A H49A 120.3 . .
C50A C49A H49A 120.3 . .
N1A C50A C49A 120.91(15) . .
N1A C50A C51A 115.97(13) . .
C49A C50A C51A 123.11(14) . .
N2A C51A C52A 121.43(16) . .
N2A C51A C50A 116.42(12) . .
C52A C51A C50A 122.14(15) . .
C53A C52A C51A 119.15(17) . .
C53A C52A H52A 120.4 . .
C51A C52A H52A 120.4 . .
C52A C53A C54A 119.69(16) . .
C52A C53A H53A 120.2 . .
C54A C53A H53A 120.2 . .
C53A C54A C55A 118.28(18) . .
C53A C54A H54A 120.9 . .
C55A C54A H54A 120.9 . .
N2A C55A C54A 122.85(18) . .
N2A C55A H55A 118.6 . .
C54A C55A H55A 118.6 . .
O7A C56A O8A 125.22(13) . .
O7A C56A C57A 113.55(12) . .
O8A C56A C57A 121.24(12) . .
C70A C57A C58A 121.29(13) . .
C70A C57A C56A 118.89(12) . .
C58A C57A C56A 119.02(13) . .
C57A C58A C59A 122.39(13) . .
C57A C58A C63A 119.13(14) . .
C59A C58A C63A 118.42(14) . .
C60A C59A C58A 120.70(15) . .
C60A C59A H59A 119.7 . .
C58A C59A H59A 119.7 . .
C59A C60A C61A 120.75(17) . .
C59A C60A H60A 119.6 . .
C61A C60A H60A 119.6 . .
C62A C61A C60A 120.43(16) . .
C62A C61A H61A 119.8 . .
C60A C61A H61A 119.8 . .
C61A C62A C63A 121.09(15) . .
C61A C62A H62A 119.5 . .
C63A C62A H62A 119.5 . .
C64A C63A C62A 122.03(14) . .
C64A C63A C58A 119.35(14) . .
C62A C63A C58A 118.59(15) . .
C65A C64A C63A 121.68(13) . .
C65A C64A H64A 119.2 . .
C63A C64A H64A 119.2 . .
C64A C65A C66A 122.06(14) . .
C64A C65A C70A 119.58(14) . .
C66A C65A C70A 118.35(14) . .
C67A C66A C65A 121.10(15) . .
C67A C66A H66A 119.4 . .
C65A C66A H66A 119.4 . .
C66A C67A C68A 120.58(16) . .
C66A C67A H67A 119.7 . .
C68A C67A H67A 119.7 . .
C69A C68A C67A 120.43(16) . .
C69A C68A H68A 119.8 . .
C67A C68A H68A 119.8 . .
C68A C69A C70A 120.98(14) . .
C68A C69A H69A 119.5 . .
C70A C69A H69A 119.5 . .
C57A C70A C69A 122.54(13) . .
C57A C70A C65A 118.91(13) . .
C69A C70A C65A 118.53(14) . .
N3A C71A C72A 122.86(15) . .
N3A C71A H71A 118.6 . .
C72A C71A H71A 118.6 . .
C73A C72A C71A 117.97(15) . .
C73A C72A H72A 121.0 . .
C71A C72A H72A 121.0 . .
C74A C73A C72A 119.66(15) . .
C74A C73A H73A 120.2 . .
C72A C73A H73A 120.2 . .
C73A C74A C75A 119.35(15) . .
C73A C74A H74A 120.3 . .
C75A C74A H74A 120.3 . .
N3A C75A C74A 121.07(14) . .
N3A C75A C76A 115.94(12) . .
C74A C75A C76A 122.98(14) . .
N4A C76A C77A 120.84(15) . .
N4A C76A C75A 116.21(12) . .
C77A C76A C75A 122.95(14) . .
C78A C77A C76A 119.58(16) . .
C78A C77A H77A 120.2 . .
C76A C77A H77A 120.2 . .
C79A C78A C77A 119.40(16) . .
C79A C78A H78A 120.3 . .
C77A C78A H78A 120.3 . .
C78A C79A C80A 118.42(17) . .
C78A C79A H79A 120.8 . .
C80A C79A H79A 120.8 . .
N4A C80A C79A 122.75(16) . .
N4A C80A H80A 118.6 . .
C79A C80A H80A 118.6 . .
O5B Mn1B O1B 172.16(4) . .
O5B Mn1B O3B 94.38(4) . .
O1B Mn1B O3B 91.89(4) . .
O5B Mn1B N2B 96.14(4) . .
O1B Mn1B N2B 88.63(4) . .
O3B Mn1B N2B 89.37(4) . .
O5B Mn1B O9B 91.03(4) . .
O1B Mn1B O9B 83.63(4) . .
O3B Mn1B O9B 95.94(4) . .
N2B Mn1B O9B 170.73(4) . .
O5B Mn1B N1B 88.29(4) . .
O1B Mn1B N1B 87.19(4) . .
O3B Mn1B N1B 162.04(4) . .
N2B Mn1B N1B 72.68(5) . .
O9B Mn1B N1B 101.77(4) . .
O4B Mn2B O6B 95.04(4) . .
O4B Mn2B O7B 172.66(4) . .
O6B Mn2B O7B 92.25(4) . .
O4B Mn2B N4B 96.46(4) . .
O6B Mn2B N4B 93.18(4) . .
O7B Mn2B N4B 83.99(4) . .
O4B Mn2B O9B 95.27(4) . .
O6B Mn2B O9B 95.94(4) . .
O7B Mn2B O9B 83.07(4) . .
N4B Mn2B O9B 164.43(4) . .
O4B Mn2B N3B 85.57(4) . .
O6B Mn2B N3B 165.58(4) . .
O7B Mn2B N3B 87.59(4) . .
N4B Mn2B N3B 72.45(4) . .
O9B Mn2B N3B 98.35(4) . .
C1B O1B Mn1B 131.73(8) . .
C16B O3B Mn1B 130.97(9) . .
C16B O4B Mn2B 140.04(9) . .
C31B O5B Mn1B 141.54(9) . .
C31B O6B Mn2B 128.99(9) . .
C56B O7B Mn2B 134.51(9) . .
Mn1B O9B Mn2B 107.64(4) . .
Mn1B O9B H9BA 100.3(12) . .
Mn2B O9B H9BA 121.5(13) . .
Mn1B O9B H9BB 124.1(12) . .
Mn2B O9B H9BB 96.9(12) . .
H9BA O9B H9BB 108.2(10) . .
C46B N1B C50B 118.79(14) . .
C46B N1B Mn1B 124.57(11) . .
C50B N1B Mn1B 116.65(10) . .
C55B N2B C51B 118.77(12) . .
C55B N2B Mn1B 122.81(9) . .
C51B N2B Mn1B 118.36(10) . .
C71B N3B C75B 118.71(12) . .
C71B N3B Mn2B 124.75(9) . .
C75B N3B Mn2B 116.43(9) . .
C80B N4B C76B 118.71(12) . .
C80B N4B Mn2B 123.36(10) . .
C76B N4B Mn2B 117.51(9) . .
O2B C1B O1B 125.28(12) . .
O2B C1B C2B 119.18(11) . .
O1B C1B C2B 115.51(11) . .
C3B C2B C15B 121.15(12) . .
C3B C2B C1B 121.33(12) . .
C15B C2B C1B 117.43(11) . .
C2B C3B C4B 122.56(12) . .
C2B C3B C8B 118.98(12) . .
C4B C3B C8B 118.41(12) . .
C5B C4B C3B 120.63(13) . .
C5B C4B H4B 119.7 . .
C3B C4B H4B 119.7 . .
C4B C5B C6B 120.87(14) . .
C4B C5B H5B 119.6 . .
C6B C5B H5B 119.6 . .
C7B C6B C5B 120.36(14) . .
C7B C6B H6B 119.8 . .
C5B C6B H6B 119.8 . .
C6B C7B C8B 120.98(14) . .
C6B C7B H7B 119.5 . .
C8B C7B H7B 119.5 . .
C9B C8B C7B 121.84(13) . .
C9B C8B C3B 119.46(13) . .
C7B C8B C3B 118.70(13) . .
C10B C9B C8B 121.76(13) . .
C10B C9B H9B 119.1 . .
C8B C9B H9B 119.1 . .
C9B C10B C11B 122.00(13) . .
C9B C10B C15B 119.25(13) . .
C11B C10B C15B 118.74(13) . .
C12B C11B C10B 121.32(13) . .
C12B C11B H11B 119.3 . .
C10B C11B H11B 119.3 . .
C11B C12B C13B 119.76(13) . .
C11B C12B H12B 120.1 . .
C13B C12B H12B 120.1 . .
C14B C13B C12B 121.20(14) . .
C14B C13B H13B 119.4 . .
C12B C13B H13B 119.4 . .
C13B C14B C15B 120.71(13) . .
C13B C14B H14B 119.6 . .
C15B C14B H14B 119.6 . .
C2B C15B C14B 122.36(12) . .
C2B C15B C10B 119.38(12) . .
C14B C15B C10B 118.24(12) . .
O4B C16B O3B 125.77(12) . .
O4B C16B C17B 115.80(11) . .
O3B C16B C17B 118.43(11) . .
C18B C17B C30B 120.87(12) . .
C18B C17B C16B 118.98(12) . .
C30B C17B C16B 119.95(12) . .
C17B C18B C19B 122.51(12) . .
C17B C18B C23B 119.31(12) . .
C19B C18B C23B 118.14(12) . .
C20B C19B C18B 120.90(13) . .
C20B C19B H19B 119.5 . .
C18B C19B H19B 119.5 . .
C19B C20B C21B 120.83(14) . .
C19B C20B H20B 119.6 . .
C21B C20B H20B 119.6 . .
C22B C21B C20B 120.16(14) . .
C22B C21B H21B 119.9 . .
C20B C21B H21B 119.9 . .
C21B C22B C23B 121.29(14) . .
C21B C22B H22B 119.4 . .
C23B C22B H22B 119.4 . .
C24B C23B C22B 121.84(13) . .
C24B C23B C18B 119.49(13) . .
C22B C23B C18B 118.66(13) . .
C25B C24B C23B 121.49(13) . .
C25B C24B H24B 119.3 . .
C23B C24B H24B 119.3 . .
C24B C25B C26B 121.49(13) . .
C24B C25B C30B 119.62(13) . .
C26B C25B C30B 118.88(14) . .
C27B C26B C25B 120.92(14) . .
C27B C26B H26B 119.5 . .
C25B C26B H26B 119.5 . .
C26B C27B C28B 120.48(14) . .
C26B C27B H27B 119.8 . .
C28B C27B H27B 119.8 . .
C29B C28B C27B 120.70(15) . .
C29B C28B H28B 119.6 . .
C27B C28B H28B 119.6 . .
C28B C29B C30B 120.85(14) . .
C28B C29B H29B 119.6 . .
C30B C29B H29B 119.6 . .
C17B C30B C29B 122.67(13) . .
C17B C30B C25B 119.19(13) . .
C29B C30B C25B 118.14(13) . .
O5B C31B O6B 125.98(13) . .
O5B C31B C32B 117.34(12) . .
O6B C31B C32B 116.67(12) . .
C45B C32B C33B 121.47(13) . .
C45B C32B C31B 120.04(12) . .
C33B C32B C31B 118.49(12) . .
C32B C33B C34B 122.54(13) . .
C32B C33B C38B 119.08(13) . .
C34B C33B C38B 118.37(14) . .
C35B C34B C33B 121.08(15) . .
C35B C34B H34B 119.5 . .
C33B C34B H34B 119.5 . .
C34B C35B C36B 120.60(16) . .
C34B C35B H35B 119.7 . .
C36B C35B H35B 119.7 . .
C37B C36B C35B 120.23(16) . .
C37B C36B H36B 119.9 . .
C35B C36B H36B 119.9 . .
C36B C37B C38B 121.46(15) . .
C36B C37B H37B 119.3 . .
C38B C37B H37B 119.3 . .
C39B C38B C37B 122.73(14) . .
C39B C38B C33B 119.06(14) . .
C37B C38B C33B 118.21(14) . .
C38B C39B C40B 121.99(13) . .
C38B C39B H39B 119.0 . .
C40B C39B H39B 119.0 . .
C39B C40B C41B 122.09(14) . .
C39B C40B C45B 119.37(13) . .
C41B C40B C45B 118.53(14) . .
C42B C41B C40B 121.19(14) . .
C42B C41B H41B 119.4 . .
C40B C41B H41B 119.4 . .
C41B C42B C43B 120.42(15) . .
C41B C42B H42B 119.8 . .
C43B C42B H42B 119.8 . .
C44B C43B C42B 120.44(16) . .
C44B C43B H43B 119.8 . .
C42B C43B H43B 119.8 . .
C43B C44B C45B 120.92(14) . .
C43B C44B H44B 119.5 . .
C45B C44B H44B 119.5 . .
C32B C45B C44B 122.64(13) . .
C32B C45B C40B 118.90(13) . .
C44B C45B C40B 118.46(13) . .
N1B C46B C47B 123.07(18) . .
N1B C46B H46B 118.5 . .
C47B C46B H46B 118.5 . .
C48B C47B C46B 118.27(18) . .
C48B C47B H47B 120.9 . .
C46B C47B H47B 120.9 . .
C47B C48B C49B 119.52(16) . .
C47B C48B H48B 120.2 . .
C49B C48B H48B 120.2 . .
C48B C49B C50B 119.06(17) . .
C48B C49B H49B 120.5 . .
C50B C49B H49B 120.5 . .
N1B C50B C49B 121.29(15) . .
N1B C50B C51B 116.50(12) . .
C49B C50B C51B 122.21(15) . .
N2B C51B C52B 121.13(14) . .
N2B C51B C50B 115.77(12) . .
C52B C51B C50B 123.10(13) . .
C53B C52B C51B 119.39(14) . .
C53B C52B H52B 120.3 . .
C51B C52B H52B 120.3 . .
C52B C53B C54B 119.62(14) . .
C52B C53B H53B 120.2 . .
C54B C53B H53B 120.2 . .
C53B C54B C55B 118.23(15) . .
C53B C54B H54B 120.9 . .
C55B C54B H54B 120.9 . .
N2B C55B C54B 122.85(14) . .
N2B C55B H55B 118.6 . .
C54B C55B H55B 118.6 . .
O7B C56B O8B 125.47(12) . .
O7B C56B C57B 115.13(12) . .
O8B C56B C57B 119.39(12) . .
C70B C57B C58B 121.14(12) . .
C70B C57B C56B 119.52(12) . .
C58B C57B C56B 118.91(12) . .
C57B C58B C59B 122.46(13) . .
C57B C58B C63B 119.12(13) . .
C59B C58B C63B 118.34(13) . .
C60B C59B C58B 120.70(14) . .
C60B C59B H59B 119.6 . .
C58B C59B H59B 119.6 . .
C59B C60B C61B 121.11(16) . .
C59B C60B H60B 119.4 . .
C61B C60B H60B 119.4 . .
C62B C61B C60B 120.10(16) . .
C62B C61B H61B 119.9 . .
C60B C61B H61B 119.9 . .
C61B C62B C63B 121.10(14) . .
C61B C62B H62B 119.4 . .
C63B C62B H62B 119.4 . .
C64B C63B C62B 122.00(13) . .
C64B C63B C58B 119.35(13) . .
C62B C63B C58B 118.62(14) . .
C65B C64B C63B 121.75(13) . .
C65B C64B H64B 119.1 . .
C63B C64B H64B 119.1 . .
C64B C65B C66B 121.94(13) . .
C64B C65B C70B 119.43(13) . .
C66B C65B C70B 118.59(14) . .
C67B C66B C65B 121.00(14) . .
C67B C66B H66B 119.5 . .
C65B C66B H66B 119.5 . .
C66B C67B C68B 120.52(15) . .
C66B C67B H67B 119.7 . .
C68B C67B H67B 119.7 . .
C69B C68B C67B 120.46(16) . .
C69B C68B H68B 119.8 . .
C67B C68B H68B 119.8 . .
C68B C69B C70B 120.91(14) . .
C68B C69B H69B 119.5 . .
C70B C69B H69B 119.5 . .
C57B C70B C69B 122.23(12) . .
C57B C70B C65B 119.21(13) . .
C69B C70B C65B 118.51(13) . .
N3B C71B C72B 122.74(14) . .
N3B C71B H71B 118.6 . .
C72B C71B H71B 118.6 . .
C73B C72B C71B 118.61(15) . .
C73B C72B H72B 120.7 . .
C71B C72B H72B 120.7 . .
C72B C73B C74B 119.01(14) . .
C72B C73B H73B 120.5 . .
C74B C73B H73B 120.5 . .
C73B C74B C75B 119.48(14) . .
C73B C74B H74B 120.3 . .
C75B C74B H74B 120.3 . .
N3B C75B C74B 121.29(14) . .
N3B C75B C76B 115.99(12) . .
C74B C75B C76B 122.68(13) . .
N4B C76B C77B 121.56(14) . .
N4B C76B C75B 116.02(12) . .
C77B C76B C75B 122.39(13) . .
C78B C77B C76B 119.13(15) . .
C78B C77B H77B 120.4 . .
C76B C77B H77B 120.4 . .
C79B C78B C77B 119.25(14) . .
C79B C78B H78B 120.4 . .
C77B C78B H78B 120.4 . .
C78B C79B C80B 118.65(15) . .
C78B C79B H79B 120.7 . .
C80B C79B H79B 120.7 . .
N4B C80B C79B 122.67(15) . .
N4B C80B H80B 118.7 . .
C79B C80B H80B 118.7 . .
C81A O10A H10A 109.5 . .
O10A C81A C82A 110.8(2) . .
O10A C81A H81A 109.5 . .
C82A C81A H81A 109.5 . .
O10A C81A H81B 109.5 . .
C82A C81A H81B 109.5 . .
H81A C81A H81B 108.1 . .
C81A C82A H82A 109.5 . .
C81A C82A H82B 109.5 . .
H82A C82A H82B 109.5 . .
C81A C82A H82C 109.5 . .
H82A C82A H82C 109.5 . .
H82B C82A H82C 109.5 . .
C81B O10B H10B 109.5 . .
O10B C81B C82B 112.46(18) . .
O10B C81B H81C 109.1 . .
C82B C81B H81C 109.1 . .
O10B C81B H81D 109.1 . .
C82B C81B H81D 109.1 . .
H81C C81B H81D 107.8 . .
C81B C82B H82D 109.5 . .
C81B C82B H82E 109.5 . .
H82D C82B H82E 109.5 . .
C81B C82B H82F 109.5 . .
H82D C82B H82F 109.5 . .
H82E C82B H82F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O3A 2.1152(10) .
Mn1A O5A 2.1242(10) .
Mn1A O1A 2.1448(10) .
Mn1A N1A 2.2408(11) .
Mn1A O9A 2.2706(10) .
Mn1A N2A 2.2821(12) .
Mn2A O6A 2.0983(10) .
Mn2A O4A 2.1129(10) .
Mn2A O7A 2.1399(10) .
Mn2A N3A 2.2419(11) .
Mn2A O9A 2.2557(10) .
Mn2A N4A 2.2945(12) .
O1A C1A 1.2586(17) .
O2A C1A 1.2550(16) .
O3A C16A 1.2521(17) .
O4A C16A 1.2557(17) .
O5A C31A 1.2443(17) .
O6A C31A 1.2508(17) .
O7A C56A 1.2491(17) .
O8A C56A 1.2570(17) .
O9A H9AA 0.885(18) .
O9A H9AB 0.834(18) .
N1A C46A 1.3358(19) .
N1A C50A 1.3484(18) .
N2A C55A 1.340(2) .
N2A C51A 1.344(2) .
N3A C71A 1.3388(19) .
N3A C75A 1.3449(18) .
N4A C80A 1.339(2) .
N4A C76A 1.3431(19) .
C1A C2A 1.5109(18) .
C2A C15A 1.3989(19) .
C2A C3A 1.406(2) .
C3A C4A 1.430(2) .
C3A C8A 1.436(2) .
C4A C5A 1.360(2) .
C4A H4A 0.9500 .
C5A C6A 1.415(3) .
C5A H5A 0.9500 .
C6A C7A 1.356(3) .
C6A H6A 0.9500 .
C7A C8A 1.432(2) .
C7A H7A 0.9500 .
C8A C9A 1.393(2) .
C9A C10A 1.396(2) .
C9A H9A 0.9500 .
C10A C11A 1.428(2) .
C10A C15A 1.4386(19) .
C11A C12A 1.354(2) .
C11A H11A 0.9500 .
C12A C13A 1.417(2) .
C12A H12A 0.9500 .
C13A C14A 1.364(2) .
C13A H13A 0.9500 .
C14A C15A 1.431(2) .
C14A H14A 0.9500 .
C16A C17A 1.5050(18) .
C17A C18A 1.4031(19) .
C17A C30A 1.4037(19) .
C18A C19A 1.428(2) .
C18A C23A 1.4367(19) .
C19A C20A 1.363(2) .
C19A H19A 0.9500 .
C20A C21A 1.424(2) .
C20A H20A 0.9500 .
C21A C22A 1.356(2) .
C21A H21A 0.9500 .
C22A C23A 1.427(2) .
C22A H22A 0.9500 .
C23A C24A 1.394(2) .
C24A C25A 1.395(2) .
C24A H24A 0.9500 .
C25A C26A 1.427(2) .
C25A C30A 1.4334(19) .
C26A C27A 1.360(2) .
C26A H26A 0.9500 .
C27A C28A 1.419(2) .
C27A H27A 0.9500 .
C28A C29A 1.362(2) .
C28A H28A 0.9500 .
C29A C30A 1.4306(19) .
C29A H29A 0.9500 .
C31A C32A 1.5076(18) .
C32A C33A 1.3992(19) .
C32A C45A 1.4027(19) .
C33A C34A 1.4312(19) .
C33A C38A 1.4360(19) .
C34A C35A 1.361(2) .
C34A H34A 0.9500 .
C35A C36A 1.420(2) .
C35A H35A 0.9500 .
C36A C37A 1.356(2) .
C36A H36A 0.9500 .
C37A C38A 1.425(2) .
C37A H37A 0.9500 .
C38A C39A 1.396(2) .
C39A C40A 1.392(2) .
C39A H39A 0.9500 .
C40A C41A 1.430(2) .
C40A C45A 1.4380(19) .
C41A C42A 1.356(3) .
C41A H41A 0.9500 .
C42A C43A 1.421(3) .
C42A H42A 0.9500 .
C43A C44A 1.361(2) .
C43A H43A 0.9500 .
C44A C45A 1.427(2) .
C44A H44A 0.9500 .
C46A C47A 1.389(2) .
C46A H46A 0.9500 .
C47A C48A 1.378(2) .
C47A H47A 0.9500 .
C48A C49A 1.379(3) .
C48A H48A 0.9500 .
C49A C50A 1.396(2) .
C49A H49A 0.9500 .
C50A C51A 1.484(2) .
C51A C52A 1.399(2) .
C52A C53A 1.375(3) .
C52A H52A 0.9500 .
C53A C54A 1.375(3) .
C53A H53A 0.9500 .
C54A C55A 1.390(2) .
C54A H54A 0.9500 .
C55A H55A 0.9500 .
C56A C57A 1.5122(18) .
C57A C70A 1.403(2) .
C57A C58A 1.406(2) .
C58A C59A 1.429(2) .
C58A C63A 1.437(2) .
C59A C60A 1.364(2) .
C59A H59A 0.9500 .
C60A C61A 1.420(3) .
C60A H60A 0.9500 .
C61A C62A 1.352(3) .
C61A H61A 0.9500 .
C62A C63A 1.432(2) .
C62A H62A 0.9500 .
C63A C64A 1.393(2) .
C64A C65A 1.392(2) .
C64A H64A 0.9500 .
C65A C66A 1.430(2) .
C65A C70A 1.4390(19) .
C66A C67A 1.353(3) .
C66A H66A 0.9500 .
C67A C68A 1.422(2) .
C67A H67A 0.9500 .
C68A C69A 1.361(2) .
C68A H68A 0.9500 .
C69A C70A 1.426(2) .
C69A H69A 0.9500 .
C71A C72A 1.385(2) .
C71A H71A 0.9500 .
C72A C73A 1.383(3) .
C72A H72A 0.9500 .
C73A C74A 1.377(3) .
C73A H73A 0.9500 .
C74A C75A 1.393(2) .
C74A H74A 0.9500 .
C75A C76A 1.490(2) .
C76A C77A 1.388(2) .
C77A C78A 1.379(3) .
C77A H77A 0.9500 .
C78A C79A 1.369(3) .
C78A H78A 0.9500 .
C79A C80A 1.381(2) .
C79A H79A 0.9500 .
C80A H80A 0.9500 .
Mn1B O5B 2.1190(10) .
Mn1B O1B 2.1447(9) .
Mn1B O3B 2.1566(10) .
Mn1B N2B 2.2340(11) .
Mn1B O9B 2.2457(9) .
Mn1B N1B 2.2801(12) .
Mn2B O4B 2.1168(10) .
Mn2B O6B 2.1188(10) .
Mn2B O7B 2.1757(10) .
Mn2B N4B 2.2438(11) .
Mn2B O9B 2.2555(10) .
Mn2B N3B 2.2736(11) .
O1B C1B 1.2594(16) .
O2B C1B 1.2554(16) .
O3B C16B 1.2582(16) .
O4B C16B 1.2521(16) .
O5B C31B 1.2514(16) .
O6B C31B 1.2544(17) .
O7B C56B 1.2528(16) .
O8B C56B 1.2602(16) .
O9B H9BA 0.804(7) .
O9B H9BB 0.805(6) .
N1B C46B 1.337(2) .
N1B C50B 1.3446(19) .
N2B C55B 1.3371(19) .
N2B C51B 1.3515(18) .
N3B C71B 1.3407(18) .
N3B C75B 1.3483(17) .
N4B C80B 1.3400(18) .
N4B C76B 1.3468(18) .
C1B C2B 1.5115(17) .
C2B C3B 1.4047(18) .
C2B C15B 1.4048(19) .
C3B C4B 1.4296(19) .
C3B C8B 1.4414(18) .
C4B C5B 1.364(2) .
C4B H4B 0.9500 .
C5B C6B 1.424(2) .
C5B H5B 0.9500 .
C6B C7B 1.356(2) .
C6B H6B 0.9500 .
C7B C8B 1.431(2) .
C7B H7B 0.9500 .
C8B C9B 1.395(2) .
C9B C10B 1.3932(19) .
C9B H9B 0.9500 .
C10B C11B 1.429(2) .
C10B C15B 1.4381(18) .
C11B C12B 1.359(2) .
C11B H11B 0.9500 .
C12B C13B 1.422(2) .
C12B H12B 0.9500 .
C13B C14B 1.362(2) .
C13B H13B 0.9500 .
C14B C15B 1.4305(19) .
C14B H14B 0.9500 .
C16B C17B 1.5142(18) .
C17B C18B 1.4047(19) .
C17B C30B 1.4055(19) .
C18B C19B 1.4291(19) .
C18B C23B 1.4382(19) .
C19B C20B 1.363(2) .
C19B H19B 0.9500 .
C20B C21B 1.420(2) .
C20B H20B 0.9500 .
C21B C22B 1.353(2) .
C21B H21B 0.9500 .
C22B C23B 1.430(2) .
C22B H22B 0.9500 .
C23B C24B 1.393(2) .
C24B C25B 1.392(2) .
C24B H24B 0.9500 .
C25B C26B 1.430(2) .
C25B C30B 1.4379(19) .
C26B C27B 1.354(2) .
C26B H26B 0.9500 .
C27B C28B 1.419(2) .
C27B H27B 0.9500 .
C28B C29B 1.364(2) .
C28B H28B 0.9500 .
C29B C30B 1.429(2) .
C29B H29B 0.9500 .
C31B C32B 1.5096(18) .
C32B C45B 1.4029(19) .
C32B C33B 1.404(2) .
C33B C34B 1.429(2) .
C33B C38B 1.4399(19) .
C34B C35B 1.361(2) .
C34B H34B 0.9500 .
C35B C36B 1.420(2) .
C35B H35B 0.9500 .
C36B C37B 1.356(3) .
C36B H36B 0.9500 .
C37B C38B 1.430(2) .
C37B H37B 0.9500 .
C38B C39B 1.391(2) .
C39B C40B 1.395(2) .
C39B H39B 0.9500 .
C40B C41B 1.428(2) .
C40B C45B 1.4353(19) .
C41B C42B 1.354(3) .
C41B H41B 0.9500 .
C42B C43B 1.420(2) .
C42B H42B 0.9500 .
C43B C44B 1.365(2) .
C43B H43B 0.9500 .
C44B C45B 1.426(2) .
C44B H44B 0.9500 .
C46B C47B 1.385(2) .
C46B H46B 0.9500 .
C47B C48B 1.377(3) .
C47B H47B 0.9500 .
C48B C49B 1.383(3) .
C48B H48B 0.9500 .
C49B C50B 1.397(2) .
C49B H49B 0.9500 .
C50B C51B 1.487(2) .
C51B C52B 1.392(2) .
C52B C53B 1.376(2) .
C52B H52B 0.9500 .
C53B C54B 1.378(2) .
C53B H53B 0.9500 .
C54B C55B 1.388(2) .
C54B H54B 0.9500 .
C55B H55B 0.9500 .
C56B C57B 1.5102(18) .
C57B C70B 1.4038(19) .
C57B C58B 1.405(2) .
C58B C59B 1.429(2) .
C58B C63B 1.4399(19) .
C59B C60B 1.357(2) .
C59B H59B 0.9500 .
C60B C61B 1.420(2) .
C60B H60B 0.9500 .
C61B C62B 1.358(2) .
C61B H61B 0.9500 .
C62B C63B 1.427(2) .
C62B H62B 0.9500 .
C63B C64B 1.394(2) .
C64B C65B 1.391(2) .
C64B H64B 0.9500 .
C65B C66B 1.429(2) .
C65B C70B 1.4383(19) .
C66B C67B 1.354(3) .
C66B H66B 0.9500 .
C67B C68B 1.423(2) .
C67B H67B 0.9500 .
C68B C69B 1.363(2) .
C68B H68B 0.9500 .
C69B C70B 1.424(2) .
C69B H69B 0.9500 .
C71B C72B 1.384(2) .
C71B H71B 0.9500 .
C72B C73B 1.381(2) .
C72B H72B 0.9500 .
C73B C74B 1.383(2) .
C73B H73B 0.9500 .
C74B C75B 1.390(2) .
C74B H74B 0.9500 .
C75B C76B 1.488(2) .
C76B C77B 1.3933(19) .
C77B C78B 1.383(2) .
C77B H77B 0.9500 .
C78B C79B 1.379(3) .
C78B H78B 0.9500 .
C79B C80B 1.386(2) .
C79B H79B 0.9500 .
C80B H80B 0.9500 .
O10A C81A 1.440(3) .
O10A H10A 0.8400 .
C81A C82A 1.490(3) .
C81A H81A 0.9900 .
C81A H81B 0.9900 .
C82A H82A 0.9800 .
C82A H82B 0.9800 .
C82A H82C 0.9800 .
O10B C81B 1.418(3) .
O10B H10B 0.8400 .
C81B C82B 1.492(3) .
C81B H81C 0.9900 .
C81B H81D 0.9900 .
C82B H82D 0.9800 .
C82B H82E 0.9800 .
C82B H82F 0.9800 .
