#------------------------------------------------------------------------------
#$Date: 2020-10-07 00:19:34 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518118.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_4518118
loop_
_publ_author_name
'Gogia, Alisha'
'Das, Prasenjit'
'Mandal, Sanjay K.'
_publ_section_title
;
 Tunable Strategies Involving Flexibility and Angularity of Dual Linkers
 for a 3D Metal-Organic Framework Capable of Multimedia Iodine Capture.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c13094
_journal_year                    2020
_chemical_formula_moiety         'C62 H54 Mn2 N10 O11, C H4 O'
_chemical_formula_sum            'C63 H58 Mn2 N10 O12'
_chemical_formula_weight         1257.07
_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
_cell_angle_alpha                104.520(8)
_cell_angle_beta                 100.667(8)
_cell_angle_gamma                99.634(8)
_cell_formula_units_Z            2
_cell_length_a                   12.526(5)
_cell_length_b                   14.871(5)
_cell_length_c                   16.950(6)
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.2518
_cell_measurement_theta_min      1.5026
_cell_volume                     2926.9(19)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41416
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.28
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+0.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                8402
_reflns_number_total             10310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c13094_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        2926.9(18)
_cod_database_code               4518118
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.38143(2) 0.11981(2) 0.68224(2) 0.02166(9) Uani d . . . 1 . .
Mn Mn2 0.64247(2) 0.85871(2) 0.79144(2) 0.02245(9) Uani d . . . 1 . .
O O1 -0.01134(11) -0.48488(10) 0.62940(9) 0.0270(3) Uani d . . . 1 . .
O O2 0.19997(14) 0.00364(11) 0.69576(10) 0.0381(4) Uani d . . . 1 . .
O O3 0.35350(12) -0.02811(10) 0.65998(10) 0.0325(4) Uani d . . . 1 . .
O O4 0.52311(13) 0.20329(12) 0.66872(11) 0.0436(4) Uani d . . . 1 . .
O O5 0.61244(17) 0.08637(13) 0.64919(14) 0.0611(6) Uani d . . . 1 . .
O O6 0.49065(11) 0.76930(10) 0.78813(10) 0.0306(4) Uani d . . . 1 . .
O O7 0.43241(14) 0.89538(11) 0.85005(12) 0.0480(5) Uani d . . . 1 . .
O O8 0.55205(14) 0.93324(13) 0.71299(13) 0.0465(5) Uani d . . D 1 . .
H H8A 0.5857(19) 0.9829(13) 0.7058(19) 0.07 Uiso d U . D 1 . .
H H8B 0.4866(10) 0.939(2) 0.7045(19) 0.07 Uiso d U . D 1 . .
O O9 0.76010(15) 0.98577(12) 0.81889(12) 0.0508(5) Uani d . . . 1 . .
O O10 0.92029(15) 0.97599(12) 0.78148(11) 0.0443(4) Uani d . . . 1 . .
O O11 1.04112(12) 1.46275(10) 0.83922(10) 0.0313(4) Uani d . . . 1 . .
N N1 0.05822(16) -0.60730(13) 0.57799(13) 0.0382(5) Uani d . . . 1 . .
N N2 0.12867(16) -0.52367(13) 0.57705(13) 0.0378(5) Uani d . . . 1 . .
N N3 0.42111(14) 0.17295(12) 0.82048(11) 0.0276(4) Uani d . . . 1 . .
N N4 0.26843(14) 0.22771(12) 0.71134(11) 0.0250(4) Uani d . . . 1 . .
N N5 0.27242(14) 0.10907(12) 0.56071(11) 0.0245(4) Uani d . . . 1 . .
N N6 0.70800(14) 0.89027(12) 0.93580(11) 0.0261(4) Uani d . . . 1 . .
N N7 0.77263(14) 0.76224(12) 0.81721(10) 0.0227(4) Uani d . . . 1 . .
N N8 0.65696(14) 0.76503(13) 0.66293(11) 0.0274(4) Uani d . . . 1 . .
N N9 0.90963(17) 1.49226(14) 0.90525(14) 0.0432(5) Uani d . . . 1 . .
N N10 0.97174(17) 1.57937(14) 0.90315(14) 0.0432(5) Uani d . . . 1 . .
C C35 0.5833(2) 0.75047(18) 0.58978(15) 0.0388(6) Uani d . . . 1 . .
H H35 0.5251 0.784 0.5896 0.047 Uiso calc U . R 1 . .
C C1 0.25605(18) -0.05395(15) 0.67192(14) 0.0281(5) Uani d . . . 1 . .
C C2 0.21156(17) -0.15848(15) 0.65433(13) 0.0253(5) Uani d . . . 1 . .
C C3 0.26581(18) -0.22497(15) 0.61566(14) 0.0302(5) Uani d . . . 1 . .
H H3 0.3325 -0.2036 0.6001 0.036 Uiso calc U . R 1 . .
C C4 0.22442(18) -0.32119(15) 0.59950(15) 0.0318(5) Uani d . . . 1 . .
H H4 0.2623 -0.3659 0.573 0.038 Uiso calc U . R 1 . .
C C5 0.12663(16) -0.35267(15) 0.62227(13) 0.0251(5) Uani d . . . 1 . .
C C6 0.07251(17) -0.28669(15) 0.66068(14) 0.0305(5) Uani d . . . 1 . .
H H6 0.0059 -0.308 0.6763 0.037 Uiso calc U . R 1 . .
C C7 0.11391(17) -0.19076(16) 0.67649(14) 0.0301(5) Uani d . . . 1 . .
H H7 0.0756 -0.1463 0.7027 0.036 Uiso calc U . R 1 . .
C C8 0.08522(17) -0.45438(15) 0.60727(14) 0.0273(5) Uani d . . . 1 . .
C C9 -0.02262(17) -0.58113(15) 0.60824(14) 0.0273(5) Uani d . . . 1 . .
C C10 -0.11814(17) -0.64143(15) 0.62116(14) 0.0257(5) Uani d . . . 1 . .
C C11 -0.13367(19) -0.73932(16) 0.59064(16) 0.0356(6) Uani d . . . 1 . .
H H11 -0.0831 -0.7654 0.5612 0.043 Uiso calc U . R 1 . .
C C12 -0.22171(19) -0.79926(16) 0.60246(16) 0.0356(6) Uani d . . . 1 . .
H H12 -0.23 -0.8663 0.5825 0.043 Uiso calc U . R 1 . .
C C13 -0.29801(17) -0.76331(15) 0.64296(14) 0.0271(5) Uani d . . . 1 . .
C C14 -0.28353(19) -0.66540(16) 0.67238(15) 0.0353(6) Uani d . . . 1 . .
H H14 -0.3358 -0.6396 0.7 0.042 Uiso calc U . R 1 . .
C C15 -0.19404(19) -0.60434(16) 0.66220(16) 0.0350(6) Uani d . . . 1 . .
H H15 -0.1848 -0.5373 0.6833 0.042 Uiso calc U . R 1 . .
C C16 0.60562(19) 0.16946(16) 0.65487(14) 0.0321(5) Uani d . . . 1 . .
C C17 0.29028(18) 0.06668(15) 0.48599(14) 0.0291(5) Uani d . . . 1 . .
H H17 0.3569 0.0444 0.4847 0.035 Uiso calc U . R 1 . .
C C18 0.2163(2) 0.05426(17) 0.41146(15) 0.0376(6) Uani d . . . 1 . .
H H18 0.231 0.0236 0.3596 0.045 Uiso calc U . R 1 . .
C C19 0.1207(2) 0.0871(2) 0.41352(17) 0.0555(8) Uani d . . . 1 . .
H H19 0.0675 0.0789 0.3629 0.067 Uiso calc U . R 1 . .
C C20 0.1026(2) 0.1323(2) 0.48991(16) 0.0510(7) Uani d . . . 1 . .
H H20 0.0375 0.1568 0.4924 0.061 Uiso calc U . R 1 . .
C C21 0.17969(18) 0.14165(15) 0.56257(14) 0.0283(5) Uani d . . . 1 . .
C C22 0.16154(18) 0.18344(16) 0.64866(13) 0.0299(5) Uani d . . . 1 . .
H H22A 0.1168 0.232 0.6463 0.036 Uiso calc U . R 1 . .
H H22B 0.1191 0.1325 0.6661 0.036 Uiso calc U . R 1 . .
C C23 0.25621(18) 0.23745(16) 0.79812(13) 0.0298(5) Uani d . . . 1 . .
H H23A 0.1929 0.1871 0.797 0.036 Uiso calc U . R 1 . .
H H23B 0.2386 0.2999 0.8208 0.036 Uiso calc U . R 1 . .
C C24 0.36001(18) 0.23007(15) 0.85557(13) 0.0264(5) Uani d . . . 1 . .
C C25 0.3866(2) 0.27621(16) 0.94099(14) 0.0341(5) Uani d . . . 1 . .
H H25 0.3424 0.3168 0.9645 0.041 Uiso calc U . R 1 . .
C C26 0.4790(2) 0.26181(18) 0.99129(15) 0.0408(6) Uani d . . . 1 . .
H H26 0.4992 0.2924 1.05 0.049 Uiso calc U . R 1 . .
C C27 0.5412(2) 0.20258(19) 0.95512(15) 0.0427(6) Uani d . . . 1 . .
H H27 0.6047 0.1916 0.9885 0.051 Uiso calc U . R 1 . .
C C28 0.51011(19) 0.15975(17) 0.87022(15) 0.0360(5) Uani d . . . 1 . .
H H28 0.5534 0.119 0.8455 0.043 Uiso calc U . R 1 . .
C C29 0.31496(19) 0.31983(15) 0.69957(14) 0.0314(5) Uani d . . . 1 . .
H H29A 0.2584 0.3589 0.7026 0.038 Uiso calc U . R 1 . .
H H29B 0.3281 0.3078 0.6424 0.038 Uiso calc U . R 1 . .
C C30 0.4225(2) 0.37738(15) 0.76176(14) 0.0330(5) Uani d . . . 1 . .
H H30A 0.4068 0.4042 0.8169 0.04 Uiso calc U . R 1 . .
H H30B 0.4746 0.3352 0.7689 0.04 Uiso calc U . R 1 . .
C C31 0.4762(2) 0.45747(15) 0.73191(14) 0.0321(5) Uani d . . . 1 . .
H H31A 0.4195 0.4927 0.7156 0.039 Uiso calc U . R 1 . .
H H31B 0.5023 0.4299 0.6814 0.039 Uiso calc U . R 1 . .
C C32 0.5739(2) 0.52688(15) 0.79760(14) 0.0336(5) Uani d . . . 1 . .
H H32A 0.5472 0.5563 0.8473 0.04 Uiso calc U . R 1 . .
H H32B 0.6293 0.4912 0.8155 0.04 Uiso calc U . R 1 . .
C C33 0.63043(19) 0.60493(15) 0.76695(14) 0.0298(5) Uani d . . . 1 . .
H H33A 0.5747 0.6386 0.7458 0.036 Uiso calc U . R 1 . .
H H33B 0.6624 0.5764 0.7199 0.036 Uiso calc U . R 1 . .
C C34 0.72215(18) 0.67552(15) 0.83667(14) 0.0289(5) Uani d . . . 1 . .
H H34A 0.6916 0.6953 0.8865 0.035 Uiso calc U . R 1 . .
H H34B 0.7819 0.6426 0.8519 0.035 Uiso calc U . R 1 . .
C C36 0.5880(2) 0.6898(2) 0.51575(16) 0.0488(7) Uani d . . . 1 . .
H H36 0.5343 0.682 0.4655 0.059 Uiso calc U . R 1 . .
C C37 0.6712(2) 0.64055(19) 0.51503(16) 0.0458(6) Uani d . . . 1 . .
H H37 0.6763 0.598 0.4644 0.055 Uiso calc U . R 1 . .
C C38 0.7475(2) 0.65401(17) 0.58927(14) 0.0364(6) Uani d . . . 1 . .
H H38 0.8056 0.6203 0.5905 0.044 Uiso calc U . R 1 . .
C C39 0.73872(17) 0.71718(15) 0.66230(13) 0.0269(5) Uani d . . . 1 . .
C C40 0.82196(18) 0.73883(16) 0.74432(13) 0.0282(5) Uani d . . . 1 . .
H H40A 0.8549 0.6829 0.7451 0.034 Uiso calc U . R 1 . .
H H40B 0.8828 0.7932 0.749 0.034 Uiso calc U . R 1 . .
C C41 0.85836(17) 0.82368(16) 0.89128(13) 0.0283(5) Uani d . . . 1 . .
H H41A 0.9055 0.8726 0.8746 0.034 Uiso calc U . R 1 . .
H H41B 0.9067 0.7847 0.9129 0.034 Uiso calc U . R 1 . .
C C42 0.80842(17) 0.87220(15) 0.95988(13) 0.0261(5) Uani d . . . 1 . .
C C43 0.8674(2) 0.90067(17) 1.04269(15) 0.0349(5) Uani d . . . 1 . .
H H43 0.9383 0.8865 1.0575 0.042 Uiso calc U . R 1 . .
C C44 0.8219(2) 0.95023(16) 1.10399(15) 0.0380(6) Uani d . . . 1 . .
H H44 0.8615 0.9714 1.1612 0.046 Uiso calc U . R 1 . .
C C45 0.7187(2) 0.96817(15) 1.08053(15) 0.0352(6) Uani d . . . 1 . .
H H45 0.6849 1.0007 1.1214 0.042 Uiso calc U . R 1 . .
C C46 0.66481(19) 0.93825(15) 0.99651(14) 0.0308(5) Uani d . . . 1 . .
H H46 0.594 0.952 0.9806 0.037 Uiso calc U . R 1 . .
C C47 0.42110(17) 0.80884(15) 0.82089(14) 0.0276(5) Uani d . . . 1 . .
C C48 0.31947(16) 0.74265(15) 0.82776(13) 0.0246(5) Uani d . . . 1 . .
C C49 0.30443(18) 0.64513(15) 0.79754(14) 0.0288(5) Uani d . . . 1 . .
H H49 0.3561 0.6193 0.7692 0.035 Uiso calc U . R 1 . .
C C50 0.21479(18) 0.58414(16) 0.80796(14) 0.0310(5) Uani d . . . 1 . .
H H50 0.2056 0.5171 0.787 0.037 Uiso calc U . R 1 . .
C C51 0.13887(17) 0.62088(15) 0.84884(14) 0.0274(5) Uani d . . . 1 . .
C C52 0.15210(18) 0.71910(15) 0.87828(15) 0.0314(5) Uani d . . . 1 . .
H H52 0.0999 0.7449 0.906 0.038 Uiso calc U . R 1 . .
C C53 0.24134(17) 0.77896(15) 0.86717(14) 0.0299(5) Uani d . . . 1 . .
H H53 0.2495 0.846 0.8868 0.036 Uiso calc U . R 1 . .
C C54 0.04824(17) 0.55818(15) 0.86498(15) 0.0301(5) Uani d . . . 1 . .
C C55 0.95327(18) 1.42647(16) 0.86760(15) 0.0328(5) Uani d . . . 1 . .
C C56 0.92540(18) 1.32391(16) 0.85213(15) 0.0323(5) Uani d . . . 1 . .
C C57 0.97770(19) 1.26707(17) 0.80158(16) 0.0377(6) Uani d . . . 1 . .
H H57 1.0307 1.2953 0.7763 0.045 Uiso calc U . R 1 . .
C C58 0.9536(2) 1.16974(17) 0.78755(16) 0.0390(6) Uani d . . . 1 . .
H H58 0.9906 1.1315 0.7531 0.047 Uiso calc U . R 1 . .
C C59 0.87640(18) 1.12745(16) 0.82302(14) 0.0311(5) Uani d . . . 1 . .
C C60 0.8231(2) 1.18403(18) 0.87259(17) 0.0451(7) Uani d . . . 1 . .
H H60 0.7686 1.1551 0.8963 0.054 Uiso calc U . R 1 . .
C C61 0.8473(2) 1.28144(18) 0.88842(18) 0.0463(7) Uani d . . . 1 . .
H H61 0.8111 1.3195 0.9238 0.056 Uiso calc U . R 1 . .
C C62 0.85176(19) 1.02001(17) 0.80614(14) 0.0341(5) Uani d . . . 1 . .
O O12 0.75240(19) 0.54792(16) 1.00969(16) 0.0734(6) Uani d . . . 1 . .
H H12A 0.8029 0.5318 0.9866 0.11 Uiso calc U . R 1 . .
C C63 0.6692(3) 0.4672(2) 0.99789(19) 0.0616(8) Uani d . . . 1 . .
H H63A 0.6376 0.4371 0.9377 0.092 Uiso calc U . R 1 . .
H H63B 0.6103 0.486 1.0249 0.092 Uiso calc U . R 1 . .
H H63C 0.7012 0.4221 1.0228 0.092 Uiso calc U . R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Mn1 O3 . . 124.20(7) ?
O4 Mn1 N5 . . 97.14(7) ?
O3 Mn1 N5 . . 93.55(6) ?
O4 Mn1 N3 . . 95.57(7) ?
O3 Mn1 N3 . . 102.67(6) ?
N5 Mn1 N3 . . 148.68(7) ?
O4 Mn1 N4 . . 103.13(7) ?
O3 Mn1 N4 . . 132.37(6) ?
N5 Mn1 N4 . . 73.93(6) ?
N3 Mn1 N4 . . 75.35(6) ?
O9 Mn2 O6 . . 157.09(7) ?
O9 Mn2 O8 . . 79.32(7) ?
O6 Mn2 O8 . . 90.64(6) ?
O9 Mn2 N8 . . 105.79(7) ?
O6 Mn2 N8 . . 93.31(6) ?
O8 Mn2 N8 . . 83.55(7) ?
O9 Mn2 N6 . . 79.22(7) ?
O6 Mn2 N6 . . 93.47(6) ?
O8 Mn2 N6 . . 133.35(7) ?
N8 Mn2 N6 . . 142.32(6) ?
O9 Mn2 N7 . . 96.52(7) ?
O6 Mn2 N7 . . 101.56(6) ?
O8 Mn2 N7 . . 152.58(7) ?
N8 Mn2 N7 . . 71.42(6) ?
N6 Mn2 N7 . . 70.91(6) ?
C9 O1 C8 . . 102.64(16) ?
C1 O3 Mn1 . . 105.69(13) ?
C16 O4 Mn1 . . 121.53(15) ?
C47 O6 Mn2 . . 117.09(13) ?
Mn2 O8 H8A . . 120.0(19) ?
Mn2 O8 H8B . . 131.5(19) ?
H8A O8 H8B . . 102.7(19) ?
C62 O9 Mn2 . . 142.33(18) ?
C54 O11 C55 1_665 . 102.95(17) ?
C9 N1 N2 . . 106.33(18) ?
C8 N2 N1 . . 106.54(17) ?
C24 N3 C28 . . 118.4(2) ?
C24 N3 Mn1 . . 117.73(14) ?
C28 N3 Mn1 . . 123.41(15) ?
C29 N4 C22 . . 108.82(16) ?
C29 N4 C23 . . 112.25(17) ?
C22 N4 C23 . . 112.07(16) ?
C29 N4 Mn1 . . 111.30(13) ?
C22 N4 Mn1 . . 104.64(12) ?
C23 N4 Mn1 . . 107.52(12) ?
C21 N5 C17 . . 118.72(19) ?
C21 N5 Mn1 . . 117.13(14) ?
C17 N5 Mn1 . . 124.01(15) ?
C42 N6 C46 . . 117.20(19) ?
C42 N6 Mn2 . . 115.15(13) ?
C46 N6 Mn2 . . 126.70(15) ?
C41 N7 C40 . . 110.07(16) ?
C41 N7 C34 . . 108.85(16) ?
C40 N7 C34 . . 111.70(16) ?
C41 N7 Mn2 . . 104.51(12) ?
C40 N7 Mn2 . . 108.63(12) ?
C34 N7 Mn2 . . 112.82(12) ?
C39 N8 C35 . . 117.67(19) ?
C39 N8 Mn2 . . 118.30(14) ?
C35 N8 Mn2 . . 123.84(15) ?
C55 N9 N10 . . 106.56(18) ?
C54 N10 N9 1_665 . 106.00(19) ?
N8 C35 C36 . . 123.4(2) ?
N8 C35 H35 . . 118.3 ?
C36 C35 H35 . . 118.3 ?
O2 C1 O3 . . 122.5(2) ?
O2 C1 C2 . . 120.61(19) ?
O3 C1 C2 . . 116.86(19) ?
C7 C2 C3 . . 118.83(19) ?
C7 C2 C1 . . 119.9(2) ?
C3 C2 C1 . . 121.28(19) ?
C4 C3 C2 . . 121.06(19) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 119.6(2) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 119.46(19) ?
C6 C5 C8 . . 121.27(18) ?
C4 C5 C8 . . 119.25(19) ?
C7 C6 C5 . . 120.79(19) ?
C7 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
C6 C7 C2 . . 120.3(2) ?
C6 C7 H7 . . 119.9 ?
C2 C7 H7 . . 119.9 ?
N2 C8 O1 . . 112.19(18) ?
N2 C8 C5 . . 128.85(19) ?
O1 C8 C5 . . 118.93(18) ?
N1 C9 O1 . . 112.29(17) ?
N1 C9 C10 . . 127.7(2) ?
O1 C9 C10 . . 119.97(18) ?
C11 C10 C15 . . 119.09(19) ?
C11 C10 C9 . . 118.48(19) ?
C15 C10 C9 . . 122.43(19) ?
C12 C11 C10 . . 120.6(2) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C13 . . 120.9(2) ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C12 C13 C14 . . 118.55(19) ?
C12 C13 C16 . 1_445 119.9(2) ?
C14 C13 C16 . 1_445 121.5(2) ?
C13 C14 C15 . . 121.1(2) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C14 C15 C10 . . 119.8(2) ?
C14 C15 H15 . . 120.1 ?
C10 C15 H15 . . 120.1 ?
O5 C16 O4 . . 125.0(2) ?
O5 C16 C13 . 1_665 118.5(2) ?
O4 C16 C13 . 1_665 116.4(2) ?
N5 C17 C18 . . 122.7(2) ?
N5 C17 H17 . . 118.7 ?
C18 C17 H17 . . 118.7 ?
C19 C18 C17 . . 118.5(2) ?
C19 C18 H18 . . 120.7 ?
C17 C18 H18 . . 120.7 ?
C18 C19 C20 . . 119.2(2) ?
C18 C19 H19 . . 120.4 ?
C20 C19 H19 . . 120.4 ?
C21 C20 C19 . . 119.4(2) ?
C21 C20 H20 . . 120.3 ?
C19 C20 H20 . . 120.3 ?
N5 C21 C20 . . 121.5(2) ?
N5 C21 C22 . . 115.99(19) ?
C20 C21 C22 . . 122.4(2) ?
N4 C22 C21 . . 111.49(17) ?
N4 C22 H22A . . 109.3 ?
C21 C22 H22A . . 109.3 ?
N4 C22 H22B . . 109.3 ?
C21 C22 H22B . . 109.3 ?
H22A C22 H22B . . 108.0 ?
N4 C23 C24 . . 112.66(17) ?
N4 C23 H23A . . 109.1 ?
C24 C23 H23A . . 109.1 ?
N4 C23 H23B . . 109.1 ?
C24 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.8 ?
N3 C24 C25 . . 122.1(2) ?
N3 C24 C23 . . 116.53(19) ?
C25 C24 C23 . . 121.3(2) ?
C26 C25 C24 . . 118.6(2) ?
C26 C25 H25 . . 120.7 ?
C24 C25 H25 . . 120.7 ?
C27 C26 C25 . . 119.2(2) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C28 C27 C26 . . 118.9(2) ?
C28 C27 H27 . . 120.5 ?
C26 C27 H27 . . 120.5 ?
N3 C28 C27 . . 122.8(2) ?
N3 C28 H28 . . 118.6 ?
C27 C28 H28 . . 118.6 ?
N4 C29 C30 . . 115.82(18) ?
N4 C29 H29A . . 108.3 ?
C30 C29 H29A . . 108.3 ?
N4 C29 H29B . . 108.3 ?
C30 C29 H29B . . 108.3 ?
H29A C29 H29B . . 107.4 ?
C31 C30 C29 . . 110.88(19) ?
C31 C30 H30A . . 109.5 ?
C29 C30 H30A . . 109.5 ?
C31 C30 H30B . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 108.1 ?
C30 C31 C32 . . 113.21(19) ?
C30 C31 H31A . . 108.9 ?
C32 C31 H31A . . 108.9 ?
C30 C31 H31B . . 108.9 ?
C32 C31 H31B . . 108.9 ?
H31A C31 H31B . . 107.7 ?
C33 C32 C31 . . 113.36(19) ?
C33 C32 H32A . . 108.9 ?
C31 C32 H32A . . 108.9 ?
C33 C32 H32B . . 108.9 ?
C31 C32 H32B . . 108.9 ?
H32A C32 H32B . . 107.7 ?
C32 C33 C34 . . 110.99(18) ?
C32 C33 H33A . . 109.4 ?
C34 C33 H33A . . 109.4 ?
C32 C33 H33B . . 109.4 ?
C34 C33 H33B . . 109.4 ?
H33A C33 H33B . . 108.0 ?
N7 C34 C33 . . 115.61(17) ?
N7 C34 H34A . . 108.4 ?
C33 C34 H34A . . 108.4 ?
N7 C34 H34B . . 108.4 ?
C33 C34 H34B . . 108.4 ?
H34A C34 H34B . . 107.4 ?
C35 C36 C37 . . 119.1(2) ?
C35 C36 H36 . . 120.5 ?
C37 C36 H36 . . 120.5 ?
C36 C37 C38 . . 118.7(2) ?
C36 C37 H37 . . 120.7 ?
C38 C37 H37 . . 120.7 ?
C37 C38 C39 . . 119.5(2) ?
C37 C38 H38 . . 120.3 ?
C39 C38 H38 . . 120.3 ?
N8 C39 C38 . . 121.7(2) ?
N8 C39 C40 . . 115.94(18) ?
C38 C39 C40 . . 122.3(2) ?
N7 C40 C39 . . 112.85(17) ?
N7 C40 H40A . . 109.0 ?
C39 C40 H40A . . 109.0 ?
N7 C40 H40B . . 109.0 ?
C39 C40 H40B . . 109.0 ?
H40A C40 H40B . . 107.8 ?
N7 C41 C42 . . 112.15(17) ?
N7 C41 H41A . . 109.2 ?
C42 C41 H41A . . 109.2 ?
N7 C41 H41B . . 109.2 ?
C42 C41 H41B . . 109.2 ?
H41A C41 H41B . . 107.9 ?
N6 C42 C43 . . 122.7(2) ?
N6 C42 C41 . . 116.64(18) ?
C43 C42 C41 . . 120.6(2) ?
C42 C43 C44 . . 119.2(2) ?
C42 C43 H43 . . 120.4 ?
C44 C43 H43 . . 120.4 ?
C45 C44 C43 . . 118.8(2) ?
C45 C44 H44 . . 120.6 ?
C43 C44 H44 . . 120.6 ?
C44 C45 C46 . . 118.9(2) ?
C44 C45 H45 . . 120.5 ?
C46 C45 H45 . . 120.5 ?
N6 C46 C45 . . 123.2(2) ?
N6 C46 H46 . . 118.4 ?
C45 C46 H46 . . 118.4 ?
O7 C47 O6 . . 125.07(19) ?
O7 C47 C48 . . 118.66(19) ?
O6 C47 C48 . . 116.20(18) ?
C49 C48 C53 . . 118.63(19) ?
C49 C48 C47 . . 120.71(19) ?
C53 C48 C47 . . 120.63(19) ?
C48 C49 C50 . . 120.9(2) ?
C48 C49 H49 . . 119.6 ?
C50 C49 H49 . . 119.6 ?
C51 C50 C49 . . 120.1(2) ?
C51 C50 H50 . . 120.0 ?
C49 C50 H50 . . 120.0 ?
C50 C51 C52 . . 119.56(19) ?
C50 C51 C54 . . 120.9(2) ?
C52 C51 C54 . . 119.49(19) ?
C53 C52 C51 . . 119.8(2) ?
C53 C52 H52 . . 120.1 ?
C51 C52 H52 . . 120.1 ?
C52 C53 C48 . . 121.0(2) ?
C52 C53 H53 . . 119.5 ?
C48 C53 H53 . . 119.5 ?
N10 C54 O11 1_445 1_445 112.46(18) ?
N10 C54 C51 1_445 . 129.5(2) ?
O11 C54 C51 1_445 . 118.01(19) ?
N9 C55 O11 . . 112.02(19) ?
N9 C55 C56 . . 131.1(2) ?
O11 C55 C56 . . 116.9(2) ?
C57 C56 C61 . . 119.2(2) ?
C57 C56 C55 . . 119.8(2) ?
C61 C56 C55 . . 121.0(2) ?
C58 C57 C56 . . 120.5(2) ?
C58 C57 H57 . . 119.8 ?
C56 C57 H57 . . 119.8 ?
C59 C58 C57 . . 120.6(2) ?
C59 C58 H58 . . 119.7 ?
C57 C58 H58 . . 119.7 ?
C58 C59 C60 . . 118.9(2) ?
C58 C59 C62 . . 119.2(2) ?
C60 C59 C62 . . 121.9(2) ?
C61 C60 C59 . . 121.3(2) ?
C61 C60 H60 . . 119.3 ?
C59 C60 H60 . . 119.3 ?
C60 C61 C56 . . 119.5(2) ?
C60 C61 H61 . . 120.3 ?
C56 C61 H61 . . 120.3 ?
O10 C62 O9 . . 127.2(2) ?
O10 C62 C59 . . 118.8(2) ?
O9 C62 C59 . . 114.0(2) ?
C63 O12 H12A . . 109.5 ?
O12 C63 H63A . . 109.5 ?
O12 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
O12 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O4 . 2.0734(16) ?
Mn1 O3 . 2.0930(16) ?
Mn1 N5 . 2.2033(19) ?
Mn1 N3 . 2.2070(19) ?
Mn1 N4 . 2.3330(18) ?
Mn2 O9 . 2.0811(17) ?
Mn2 O6 . 2.1129(15) ?
Mn2 O8 . 2.2093(17) ?
Mn2 N8 . 2.3297(19) ?
Mn2 N6 . 2.331(2) ?
Mn2 N7 . 2.3959(17) ?
O1 C9 . 1.362(3) ?
O1 C8 . 1.371(2) ?
O2 C1 . 1.234(3) ?
O3 C1 . 1.285(3) ?
O4 C16 . 1.257(3) ?
O5 C16 . 1.234(3) ?
O6 C47 . 1.265(3) ?
O7 C47 . 1.231(3) ?
O8 H8A . 0.835(10) ?
O8 H8B . 0.827(10) ?
O9 C62 . 1.255(3) ?
O10 C62 . 1.234(3) ?
O11 C54 1_665 1.358(3) ?
O11 C55 . 1.364(2) ?
N1 C9 . 1.290(3) ?
N1 N2 . 1.405(2) ?
N2 C8 . 1.283(3) ?
N3 C24 . 1.339(3) ?
N3 C28 . 1.342(3) ?
N4 C29 . 1.473(3) ?
N4 C22 . 1.477(3) ?
N4 C23 . 1.480(3) ?
N5 C21 . 1.334(3) ?
N5 C17 . 1.343(3) ?
N6 C42 . 1.341(3) ?
N6 C46 . 1.352(3) ?
N7 C41 . 1.470(3) ?
N7 C40 . 1.473(3) ?
N7 C34 . 1.480(3) ?
N8 C39 . 1.341(3) ?
N8 C35 . 1.345(3) ?
N9 C55 . 1.288(3) ?
N9 N10 . 1.407(3) ?
N10 C54 1_665 1.290(3) ?
C35 C36 . 1.367(4) ?
C35 H35 . 0.95 ?
C1 C2 . 1.494(3) ?
C2 C7 . 1.390(3) ?
C2 C3 . 1.391(3) ?
C3 C4 . 1.376(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.394(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.383(3) ?
C5 C8 . 1.455(3) ?
C6 C7 . 1.373(3) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C9 C10 . 1.456(3) ?
C10 C11 . 1.384(3) ?
C10 C15 . 1.386(3) ?
C11 C12 . 1.376(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.379(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.384(3) ?
C13 C16 1_445 1.512(3) ?
C14 C15 . 1.386(3) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C13 1_665 1.512(3) ?
C17 C18 . 1.372(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.370(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.380(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.378(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.511(3) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.511(3) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.387(3) ?
C25 C26 . 1.386(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.376(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.371(3) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.514(3) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.513(3) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.516(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.510(3) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.513(3) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C36 C37 . 1.372(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.379(4) ?
C37 H37 . 0.95 ?
C38 C39 . 1.389(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.500(3) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 C42 . 1.505(3) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.382(3) ?
C43 C44 . 1.387(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.370(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.381(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C47 C48 . 1.515(3) ?
C48 C49 . 1.379(3) ?
C48 C53 . 1.391(3) ?
C49 C50 . 1.388(3) ?
C49 H49 . 0.95 ?
C50 C51 . 1.382(3) ?
C50 H50 . 0.95 ?
C51 C52 . 1.390(3) ?
C51 C54 . 1.457(3) ?
C52 C53 . 1.381(3) ?
C52 H52 . 0.95 ?
C53 H53 . 0.95 ?
C54 N10 1_445 1.290(3) ?
C54 O11 1_445 1.358(3) ?
C55 C56 . 1.451(3) ?
C56 C57 . 1.381(3) ?
C56 C61 . 1.395(3) ?
C57 C58 . 1.377(3) ?
C57 H57 . 0.95 ?
C58 C59 . 1.376(3) ?
C58 H58 . 0.95 ?
C59 C60 . 1.378(3) ?
C59 C62 . 1.518(3) ?
C60 C61 . 1.375(3) ?
C60 H60 . 0.95 ?
C61 H61 . 0.95 ?
O12 C63 . 1.397(3) ?
O12 H12A . 0.84 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N1 N2 C8 . . . . 0.5(3) ?
C55 N9 N10 C54 . . . 1_665 -0.6(3) ?
C39 N8 C35 C36 . . . . 0.0(3) ?
Mn2 N8 C35 C36 . . . . -175.00(19) ?
Mn1 O3 C1 O2 . . . . -3.2(2) ?
Mn1 O3 C1 C2 . . . . 175.95(14) ?
O2 C1 C2 C7 . . . . -9.5(3) ?
O3 C1 C2 C7 . . . . 171.32(19) ?
O2 C1 C2 C3 . . . . 170.2(2) ?
O3 C1 C2 C3 . . . . -8.9(3) ?
C7 C2 C3 C4 . . . . -0.2(3) ?
C1 C2 C3 C4 . . . . -179.9(2) ?
C2 C3 C4 C5 . . . . -0.1(3) ?
C3 C4 C5 C6 . . . . 0.1(3) ?
C3 C4 C5 C8 . . . . -178.2(2) ?
C4 C5 C6 C7 . . . . 0.1(3) ?
C8 C5 C6 C7 . . . . 178.3(2) ?
C5 C6 C7 C2 . . . . -0.3(3) ?
C3 C2 C7 C6 . . . . 0.3(3) ?
C1 C2 C7 C6 . . . . -179.9(2) ?
N1 N2 C8 O1 . . . . 0.1(3) ?
N1 N2 C8 C5 . . . . 178.1(2) ?
C9 O1 C8 N2 . . . . -0.7(2) ?
C9 O1 C8 C5 . . . . -178.84(19) ?
C6 C5 C8 N2 . . . . -175.7(2) ?
C4 C5 C8 N2 . . . . 2.6(4) ?
C6 C5 C8 O1 . . . . 2.1(3) ?
C4 C5 C8 O1 . . . . -179.65(19) ?
N2 N1 C9 O1 . . . . -1.0(3) ?
N2 N1 C9 C10 . . . . 179.3(2) ?
C8 O1 C9 N1 . . . . 1.0(2) ?
C8 O1 C9 C10 . . . . -179.18(19) ?
N1 C9 C10 C11 . . . . -7.3(4) ?
O1 C9 C10 C11 . . . . 173.0(2) ?
N1 C9 C10 C15 . . . . 173.2(2) ?
O1 C9 C10 C15 . . . . -6.5(3) ?
C15 C10 C11 C12 . . . . -1.5(4) ?
C9 C10 C11 C12 . . . . 179.0(2) ?
C10 C11 C12 C13 . . . . 1.7(4) ?
C11 C12 C13 C14 . . . . -0.7(4) ?
C11 C12 C13 C16 . . . 1_445 179.7(2) ?
C12 C13 C14 C15 . . . . -0.5(4) ?
C16 C13 C14 C15 1_445 . . . 179.1(2) ?
C13 C14 C15 C10 . . . . 0.7(4) ?
C11 C10 C15 C14 . . . . 0.3(4) ?
C9 C10 C15 C14 . . . . 179.8(2) ?
Mn1 O4 C16 O5 . . . . -1.1(3) ?
Mn1 O4 C16 C13 . . . 1_665 177.74(14) ?
C21 N5 C17 C18 . . . . -0.9(3) ?
Mn1 N5 C17 C18 . . . . 174.59(17) ?
N5 C17 C18 C19 . . . . 0.5(4) ?
C17 C18 C19 C20 . . . . 0.7(4) ?
C18 C19 C20 C21 . . . . -1.4(5) ?
C17 N5 C21 C20 . . . . 0.2(3) ?
Mn1 N5 C21 C20 . . . . -175.6(2) ?
C17 N5 C21 C22 . . . . 176.62(18) ?
Mn1 N5 C21 C22 . . . . 0.8(2) ?
C19 C20 C21 N5 . . . . 1.0(4) ?
C19 C20 C21 C22 . . . . -175.2(3) ?
C29 N4 C22 C21 . . . . 75.8(2) ?
C23 N4 C22 C21 . . . . -159.43(17) ?
Mn1 N4 C22 C21 . . . . -43.22(18) ?
N5 C21 C22 N4 . . . . 30.9(3) ?
C20 C21 C22 N4 . . . . -152.7(2) ?
C29 N4 C23 C24 . . . . -88.4(2) ?
C22 N4 C23 C24 . . . . 148.80(18) ?
Mn1 N4 C23 C24 . . . . 34.3(2) ?
C28 N3 C24 C25 . . . . 0.6(3) ?
Mn1 N3 C24 C25 . . . . -172.16(15) ?
C28 N3 C24 C23 . . . . -175.93(19) ?
Mn1 N3 C24 C23 . . . . 11.3(2) ?
N4 C23 C24 N3 . . . . -32.1(3) ?
N4 C23 C24 C25 . . . . 151.34(19) ?
N3 C24 C25 C26 . . . . -0.5(3) ?
C23 C24 C25 C26 . . . . 175.9(2) ?
C24 C25 C26 C27 . . . . 0.0(3) ?
C25 C26 C27 C28 . . . . 0.2(4) ?
C24 N3 C28 C27 . . . . -0.3(3) ?
Mn1 N3 C28 C27 . . . . 172.00(18) ?
C26 C27 C28 N3 . . . . -0.1(4) ?
C22 N4 C29 C30 . . . . 177.15(18) ?
C23 N4 C29 C30 . . . . 52.5(2) ?
Mn1 N4 C29 C30 . . . . -68.0(2) ?
N4 C29 C30 C31 . . . . 166.47(18) ?
C29 C30 C31 C32 . . . . 170.80(19) ?
C30 C31 C32 C33 . . . . 177.88(19) ?
C31 C32 C33 C34 . . . . 176.27(18) ?
C41 N7 C34 C33 . . . . 179.11(17) ?
C40 N7 C34 C33 . . . . -59.1(2) ?
Mn2 N7 C34 C33 . . . . 63.6(2) ?
C32 C33 C34 N7 . . . . -171.73(18) ?
N8 C35 C36 C37 . . . . 0.2(4) ?
C35 C36 C37 C38 . . . . 0.0(4) ?
C36 C37 C38 C39 . . . . -0.5(4) ?
C35 N8 C39 C38 . . . . -0.5(3) ?
Mn2 N8 C39 C38 . . . . 174.78(16) ?
C35 N8 C39 C40 . . . . 177.32(19) ?
Mn2 N8 C39 C40 . . . . -7.4(2) ?
C37 C38 C39 N8 . . . . 0.8(3) ?
C37 C38 C39 C40 . . . . -177.0(2) ?
C41 N7 C40 C39 . . . . -153.58(17) ?
C34 N7 C40 C39 . . . . 85.4(2) ?
Mn2 N7 C40 C39 . . . . -39.7(2) ?
N8 C39 C40 N7 . . . . 32.8(3) ?
C38 C39 C40 N7 . . . . -149.4(2) ?
C40 N7 C41 C42 . . . . 163.69(17) ?
C34 N7 C41 C42 . . . . -73.6(2) ?
Mn2 N7 C41 C42 . . . . 47.21(18) ?
C46 N6 C42 C43 . . . . -0.2(3) ?
Mn2 N6 C42 C43 . . . . 169.44(16) ?
C46 N6 C42 C41 . . . . -176.66(18) ?
Mn2 N6 C42 C41 . . . . -7.1(2) ?
N7 C41 C42 N6 . . . . -29.2(3) ?
N7 C41 C42 C43 . . . . 154.20(19) ?
N6 C42 C43 C44 . . . . -0.1(3) ?
C41 C42 C43 C44 . . . . 176.2(2) ?
C42 C43 C44 C45 . . . . 1.0(3) ?
C43 C44 C45 C46 . . . . -1.5(3) ?
C42 N6 C46 C45 . . . . -0.4(3) ?
Mn2 N6 C46 C45 . . . . -168.61(15) ?
C44 C45 C46 N6 . . . . 1.2(3) ?
Mn2 O6 C47 O7 . . . . 4.4(3) ?
Mn2 O6 C47 C48 . . . . -172.52(13) ?
O7 C47 C48 C49 . . . . -178.7(2) ?
O6 C47 C48 C49 . . . . -1.6(3) ?
O7 C47 C48 C53 . . . . -0.8(3) ?
O6 C47 C48 C53 . . . . 176.3(2) ?
C53 C48 C49 C50 . . . . -1.6(3) ?
C47 C48 C49 C50 . . . . 176.3(2) ?
C48 C49 C50 C51 . . . . 0.2(3) ?
C49 C50 C51 C52 . . . . 0.9(3) ?
C49 C50 C51 C54 . . . . -176.2(2) ?
C50 C51 C52 C53 . . . . -0.6(3) ?
C54 C51 C52 C53 . . . . 176.5(2) ?
C51 C52 C53 C48 . . . . -0.8(3) ?
C49 C48 C53 C52 . . . . 1.9(3) ?
C47 C48 C53 C52 . . . . -176.0(2) ?
C50 C51 C54 N10 . . . 1_445 178.6(2) ?
C52 C51 C54 N10 . . . 1_445 1.5(4) ?
C50 C51 C54 O11 . . . 1_445 0.4(3) ?
C52 C51 C54 O11 . . . 1_445 -176.6(2) ?
N10 N9 C55 O11 . . . . -0.4(3) ?
N10 N9 C55 C56 . . . . 178.8(2) ?
C54 O11 C55 N9 1_665 . . . 1.2(3) ?
C54 O11 C55 C56 1_665 . . . -178.2(2) ?
N9 C55 C56 C57 . . . . 172.8(3) ?
O11 C55 C56 C57 . . . . -8.0(3) ?
N9 C55 C56 C61 . . . . -8.0(4) ?
O11 C55 C56 C61 . . . . 171.2(2) ?
C61 C56 C57 C58 . . . . -0.4(4) ?
C55 C56 C57 C58 . . . . 178.8(2) ?
C56 C57 C58 C59 . . . . 0.6(4) ?
C57 C58 C59 C60 . . . . 0.3(4) ?
C57 C58 C59 C62 . . . . 179.9(2) ?
C58 C59 C60 C61 . . . . -1.3(4) ?
C62 C59 C60 C61 . . . . 179.1(2) ?
C59 C60 C61 C56 . . . . 1.5(4) ?
C57 C56 C61 C60 . . . . -0.6(4) ?
C55 C56 C61 C60 . . . . -179.8(2) ?
Mn2 O9 C62 O10 . . . . -17.8(4) ?
Mn2 O9 C62 C59 . . . . 161.51(19) ?
C58 C59 C62 O10 . . . . 19.7(3) ?
C60 C59 C62 O10 . . . . -160.7(2) ?
C58 C59 C62 O9 . . . . -159.7(2) ?
C60 C59 C62 O9 . . . . 19.9(3) ?
