#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:56:17 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706741.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_7706741
loop_
_publ_author_name
'Mikata, Yuji'
'Kuroda, Yasuko'
'Naito, Kyoko'
'Murakami, Kana'
'Yamamoto, Chihiro'
'Yabe, Shoko'
'Yonemura, Shizuka'
'Matsumoto, Arimasa'
'Katano, Hajime'
_publ_section_title
;
 Structure and electrochemical properties of
 (μ-O)₂Mn₂(iii,iii) and
 (μ-O)₂Mn₂(iii,iv) complexes supported by
 pyridine-, quinoline-, isoquinoline- and quinoxaline-based tetranitrogen
 ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4133
_journal_page_last               4144
_journal_paper_doi               10.1039/d1dt00184a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C57 H68 Cl2 Mn2 N8 O11'
_chemical_formula_sum            'C57 H68 Cl2 Mn2 N8 O11'
_chemical_formula_weight         1221.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.794(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.302(3)
_cell_length_b                   12.216(3)
_cell_length_c                   24.174(7)
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     2706.9(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27040
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.016
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1276.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_details
;
 Flack x determined using 4705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.497(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11840
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0553P)²+1.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                11272
_reflns_number_total             11840
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00184a2.cif
_cod_data_source_block           BQDMDACH-Mn(ClO4)2
_cod_depositor_comments
'Adding full bibliography for 7706733--7706742.cif.'
_cod_original_cell_volume        2706.8(13)
_cod_database_code               7706741
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+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
Mn1 Mn 0.26107(6) 0.19244(4) 0.79457(2) 0.01826(12) Uani 1 1 d . . . . .
Mn2 Mn 0.21577(6) 0.29879(5) 0.69564(2) 0.01928(13) Uani 1 1 d . . . . .
Cl1 Cl 0.72192(14) -0.17708(12) 0.89469(6) 0.0478(3) Uani 1 1 d . . . . .
Cl2 Cl 0.30624(18) 0.18180(13) 0.43487(8) 0.0681(5) Uani 1 1 d . . . . .
O1 O 0.3615(3) 0.2897(2) 0.75713(10) 0.0201(5) Uani 1 1 d . . . . .
O2 O 0.1146(3) 0.2039(2) 0.73321(10) 0.0195(5) Uani 1 1 d . . . . .
O3 O 0.6425(14) -0.0909(8) 0.8821(5) 0.226(7) Uani 1 1 d . . . . .
O4 O 0.6635(7) -0.2401(5) 0.9348(3) 0.098(2) Uani 1 1 d . . . . .
O5 O 0.8676(8) -0.1687(11) 0.9180(4) 0.182(5) Uani 1 1 d . . . . .
O6 O 0.7286(13) -0.2383(9) 0.8465(3) 0.189(5) Uani 1 1 d . . . . .
O7 O 0.1886(9) 0.2189(8) 0.3998(3) 0.146(4) Uani 1 1 d . . . . .
O8 O 0.4094(9) 0.2471(6) 0.4659(4) 0.133(3) Uani 1 1 d . . . . .
O9 O 0.3314(5) 0.0693(4) 0.4343(2) 0.0713(14) Uani 1 1 d . . . . .
O10 O 0.2165(8) 0.1857(7) 0.4865(3) 0.0480(17) Uani 0.5 1 d . . P . .
O11 O 0.3973(11) 0.1924(10) 0.3805(4) 0.078(3) Uani 0.5 1 d . . P . .
O12 O 0.9413(4) -0.3311(3) 1.01137(16) 0.0446(8) Uani 1 1 d . . . . .
N1 N 0.4043(3) 0.2003(3) 0.87464(13) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.1749(3) 0.0540(3) 0.83350(13) 0.0198(6) Uani 1 1 d . . . . .
N3 N 0.1485(4) 0.3210(3) 0.85247(14) 0.0243(7) Uani 1 1 d . . . . .
N4 N 0.3842(4) 0.0311(3) 0.76595(13) 0.0217(7) Uani 1 1 d . . . . .
N5 N 0.0374(3) 0.3475(3) 0.63076(13) 0.0223(7) Uani 1 1 d . . . . .
N6 N 0.3433(3) 0.3810(3) 0.64126(14) 0.0235(7) Uani 1 1 d . . . . .
N7 N 0.1157(4) 0.4722(3) 0.72694(14) 0.0221(7) Uani 1 1 d . . . . .
N8 N 0.2979(4) 0.1562(3) 0.63709(14) 0.0246(7) Uani 1 1 d . . . . .
C1 C 0.2837(4) 0.0211(3) 0.88545(16) 0.0225(8) Uani 1 1 d . . . . .
H1 H 0.364955 -0.020038 0.872551 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3480(4) 0.1241(3) 0.91535(16) 0.0224(8) Uani 1 1 d . . . . .
H2 H 0.266748 0.162956 0.929414 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4624(4) 0.0946(4) 0.96686(17) 0.0268(8) Uani 1 1 d . . . . .
H3A H 0.545305 0.056394 0.954525 0.032 Uiso 1 1 calc R U . . .
H3B H 0.499968 0.162389 0.986641 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3965(5) 0.0217(4) 1.00652(16) 0.0292(9) Uani 1 1 d . . . . .
H4A H 0.317323 0.061477 1.020616 0.035 Uiso 1 1 calc R U . . .
H4B H 0.472007 0.002533 1.039101 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3363(5) -0.0816(4) 0.97684(18) 0.0303(9) Uani 1 1 d . . . . .
H5A H 0.292967 -0.128475 1.003106 0.036 Uiso 1 1 calc R U . . .
H5B H 0.416123 -0.123046 0.964126 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2191(5) -0.0523(3) 0.92593(17) 0.0248(8) Uani 1 1 d . . . . .
H6A H 0.180723 -0.120138 0.906385 0.030 Uiso 1 1 calc R U . . .
H6B H 0.137076 -0.014062 0.938895 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3995(5) 0.3134(3) 0.89653(17) 0.0280(8) Uani 1 1 d . . . . .
H7A H 0.447861 0.363585 0.873271 0.034 Uiso 1 1 calc R U . . .
H7B H 0.454092 0.316283 0.935411 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2446(5) 0.3514(3) 0.89608(17) 0.0270(8) Uani 1 1 d . . . . .
C9 C 0.2114(6) 0.4188(4) 0.9399(2) 0.0377(11) Uani 1 1 d . . . . .
H9 H 0.283863 0.435333 0.971464 0.045 Uiso 1 1 calc R U . . .
C10 C 0.0740(6) 0.4593(4) 0.9360(2) 0.0424(12) Uani 1 1 d . . . . .
H10 H 0.049226 0.504663 0.964874 0.051 Uiso 1 1 calc R U . . .
C11 C -0.1758(6) 0.4769(4) 0.8802(2) 0.0428(12) Uani 1 1 d . . . . .
H11 H -0.203657 0.526516 0.906738 0.051 Uiso 1 1 calc R U . . .
C12 C -0.2742(5) 0.4477(4) 0.8341(2) 0.0443(12) Uani 1 1 d . . . . .
H12 H -0.369422 0.478418 0.828155 0.053 Uiso 1 1 calc R U . . .
C13 C -0.2358(5) 0.3732(4) 0.7958(2) 0.0371(11) Uani 1 1 d . . . . .
H13 H -0.306596 0.351224 0.764744 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0967(4) 0.3305(3) 0.80210(19) 0.0290(9) Uani 1 1 d . . . . .
H14 H -0.071681 0.280669 0.775118 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0077(5) 0.3611(3) 0.84851(17) 0.0256(8) Uani 1 1 d . . . . .
C16 C -0.0310(5) 0.4334(4) 0.8889(2) 0.0344(10) Uani 1 1 d . . . . .
C17 C 0.5573(4) 0.1773(4) 0.86849(16) 0.0291(9) Uani 1 1 d . . . . .
H17A H 0.622192 0.193273 0.903931 0.035 Uiso 1 1 calc R U . . .
H17B H 0.584086 0.223319 0.838640 0.035 Uiso 1 1 calc R U . . .
H17C H 0.566782 0.099985 0.858844 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1619(4) -0.0368(3) 0.79188(16) 0.0228(8) Uani 1 1 d . . . . .
H18A H 0.082201 -0.019802 0.760382 0.027 Uiso 1 1 calc R U . . .
H18B H 0.135549 -0.105001 0.809913 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3010(4) -0.0553(3) 0.76908(16) 0.0236(8) Uani 1 1 d . . . . .
C20 C 0.3330(5) -0.1611(4) 0.75087(19) 0.0319(9) Uani 1 1 d . . . . .
H20 H 0.269047 -0.220558 0.753922 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4572(5) -0.1765(4) 0.7288(2) 0.0355(10) Uani 1 1 d . . . . .
H21 H 0.480372 -0.246980 0.716298 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6809(5) -0.0965(4) 0.7023(2) 0.0398(11) Uani 1 1 d . . . . .
H22 H 0.709657 -0.165590 0.689807 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7658(5) -0.0069(5) 0.6984(2) 0.0432(12) Uani 1 1 d . . . . .
H23 H 0.853060 -0.014162 0.683256 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7256(5) 0.0958(4) 0.7165(2) 0.0344(10) Uani 1 1 d . . . . .
H24 H 0.786236 0.157477 0.713690 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5988(4) 0.1084(4) 0.73838(17) 0.0279(8) Uani 1 1 d . . . . .
H25 H 0.571644 0.178563 0.750022 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5101(4) 0.0170(3) 0.74338(16) 0.0239(8) Uani 1 1 d . . . . .
C27 C 0.5503(5) -0.0878(4) 0.72476(18) 0.0301(9) Uani 1 1 d . . . . .
C28 C 0.0272(4) 0.0753(4) 0.84601(18) 0.0272(8) Uani 1 1 d . . . . .
H28A H -0.013777 0.007099 0.857981 0.033 Uiso 1 1 calc R U . . .
H28B H -0.035563 0.103046 0.812242 0.033 Uiso 1 1 calc R U . . .
H28C H 0.033209 0.129718 0.876081 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0942(4) 0.4311(3) 0.59322(16) 0.0241(8) Uani 1 1 d . . . . .
H29 H 0.100631 0.502935 0.613347 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2475(4) 0.4010(4) 0.58494(16) 0.0257(8) Uani 1 1 d . . . . .
H30 H 0.240709 0.330452 0.563706 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3078(5) 0.4875(4) 0.54876(19) 0.0366(10) Uani 1 1 d . . . . .
H31A H 0.319114 0.558105 0.569178 0.044 Uiso 1 1 calc R U . . .
H31B H 0.405224 0.464425 0.541862 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2064(6) 0.5028(5) 0.49292(19) 0.0402(11) Uani 1 1 d . . . . .
H32A H 0.200600 0.433740 0.471245 0.048 Uiso 1 1 calc R U . . .
H32B H 0.245903 0.560303 0.470825 0.048 Uiso 1 1 calc R U . . .
C33 C 0.0546(5) 0.5355(4) 0.50243(18) 0.0343(10) Uani 1 1 d . . . . .
H33A H -0.010572 0.544568 0.465846 0.041 Uiso 1 1 calc R U . . .
H33B H 0.059491 0.606191 0.522653 0.041 Uiso 1 1 calc R U . . .
C34 C -0.0061(5) 0.4474(4) 0.53673(17) 0.0281(9) Uani 1 1 d . . . . .
H34A H -0.015313 0.377581 0.515596 0.034 Uiso 1 1 calc R U . . .
H34B H -0.104520 0.469061 0.543153 0.034 Uiso 1 1 calc R U . . .
C35 C -0.0784(4) 0.3993(3) 0.65718(16) 0.0247(8) Uani 1 1 d . . . . .
H35A H -0.130721 0.341540 0.674525 0.030 Uiso 1 1 calc R U . . .
H35B H -0.149605 0.435153 0.627616 0.030 Uiso 1 1 calc R U . . .
C36 C -0.0211(4) 0.4831(3) 0.70137(17) 0.0246(8) Uani 1 1 d . . . . .
C37 C -0.1185(5) 0.5626(4) 0.7161(2) 0.0322(9) Uani 1 1 d . . . . .
H37 H -0.213570 0.570182 0.694712 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0740(5) 0.6280(4) 0.7613(2) 0.0333(9) Uani 1 1 d . . . . .
H38 H -0.138684 0.680277 0.772714 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1228(5) 0.6801(4) 0.83966(18) 0.0327(9) Uani 1 1 d . . . . .
H39 H 0.058189 0.727330 0.854789 0.039 Uiso 1 1 calc R U . . .
C40 C 0.2658(5) 0.6734(4) 0.86479(19) 0.0371(10) Uani 1 1 d . . . . .
H40 H 0.300464 0.717384 0.896665 0.045 Uiso 1 1 calc R U . . .
C41 C 0.3620(5) 0.6014(4) 0.84367(18) 0.0307(9) Uani 1 1 d . . . . .
H41 H 0.461948 0.599035 0.860576 0.037 Uiso 1 1 calc R U . . .
C42 C 0.3114(5) 0.5344(3) 0.79840(17) 0.0289(9) Uani 1 1 d . . . . .
H42 H 0.375659 0.483693 0.785465 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1638(4) 0.5410(3) 0.77117(16) 0.0235(8) Uani 1 1 d . . . . .
C44 C 0.0705(5) 0.6171(3) 0.79112(18) 0.0285(9) Uani 1 1 d . . . . .
C45 C -0.0285(5) 0.2508(3) 0.59856(18) 0.0286(9) Uani 1 1 d . . . . .
H45A H -0.116147 0.273512 0.572654 0.034 Uiso 1 1 calc R U . . .
H45B H -0.054830 0.195828 0.624636 0.034 Uiso 1 1 calc R U . . .
H45C H 0.042065 0.219327 0.577204 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4647(4) 0.3064(4) 0.63331(17) 0.0301(9) Uani 1 1 d . . . . .
H46A H 0.537716 0.305211 0.668260 0.036 Uiso 1 1 calc R U . . .
H46B H 0.513074 0.335731 0.603003 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4156(4) 0.1910(4) 0.61871(15) 0.0287(8) Uani 1 1 d . . . . .
C48 C 0.5005(5) 0.1249(5) 0.5889(2) 0.0399(11) Uani 1 1 d . . . . .
H48 H 0.584664 0.154004 0.576783 0.048 Uiso 1 1 calc R U . . .
C49 C 0.4606(5) 0.0191(5) 0.5776(2) 0.0415(12) Uani 1 1 d . . . . .
H49 H 0.517094 -0.026344 0.557650 0.050 Uiso 1 1 calc R U . . .
C50 C 0.2869(6) -0.1313(4) 0.5839(2) 0.0415(12) Uani 1 1 d . . . . .
H50 H 0.340117 -0.178701 0.563638 0.050 Uiso 1 1 calc R U . . .
C51 C 0.1631(6) -0.1685(4) 0.6015(2) 0.0407(11) Uani 1 1 d . . . . .
H51 H 0.129509 -0.240974 0.592996 0.049 Uiso 1 1 calc R U . . .
C52 C 0.0863(5) -0.0984(4) 0.63244(19) 0.0340(10) Uani 1 1 d . . . . .
H52 H 0.001147 -0.124732 0.644882 0.041 Uiso 1 1 calc R U . . .
C53 C 0.1315(5) 0.0070(4) 0.64500(17) 0.0276(8) Uani 1 1 d . . . . .
H53 H 0.078934 0.052207 0.666544 0.033 Uiso 1 1 calc R U . . .
C54 C 0.2564(4) 0.0482(4) 0.62589(16) 0.0264(8) Uani 1 1 d . . . . .
C55 C 0.3355(5) -0.0229(4) 0.59558(19) 0.0351(10) Uani 1 1 d . . . . .
C56 C 0.4101(5) 0.4831(4) 0.66769(19) 0.0325(9) Uani 1 1 d . . . . .
H56A H 0.476947 0.513723 0.644477 0.039 Uiso 1 1 calc R U . . .
H56B H 0.464088 0.466405 0.705175 0.039 Uiso 1 1 calc R U . . .
H56C H 0.333138 0.536410 0.670806 0.039 Uiso 1 1 calc R U . . .
C57 C 1.0876(8) -0.3001(8) 1.0194(4) 0.095(3) Uani 1 1 d . . . . .
H57A H 1.146643 -0.354793 1.042777 0.114 Uiso 1 1 calc R U . . .
H57B H 1.099180 -0.228757 1.038158 0.114 Uiso 1 1 calc R U . . .
H57C H 1.119977 -0.295090 0.982978 0.114 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 85.57(11) . . ?
O2 Mn1 N2 97.59(12) . . ?
O1 Mn1 N2 168.05(12) . . ?
O2 Mn1 N1 168.29(12) . . ?
O1 Mn1 N1 97.17(12) . . ?
N2 Mn1 N1 82.07(12) . . ?
O2 Mn1 N4 98.72(11) . . ?
O1 Mn1 N4 94.56(12) . . ?
N2 Mn1 N4 73.59(12) . . ?
N1 Mn1 N4 92.42(12) . . ?
O2 Mn1 N3 94.71(12) . . ?
O1 Mn1 N3 99.74(12) . . ?
N2 Mn1 N3 91.51(12) . . ?
N1 Mn1 N3 73.62(12) . . ?
N4 Mn1 N3 161.07(11) . . ?
O2 Mn1 Mn2 42.66(8) . . ?
O1 Mn1 Mn2 42.91(8) . . ?
N2 Mn1 Mn2 138.87(9) . . ?
N1 Mn1 Mn2 139.05(9) . . ?
N4 Mn1 Mn2 98.52(8) . . ?
N3 Mn1 Mn2 100.40(8) . . ?
O2 Mn2 O1 86.04(11) . . ?
O2 Mn2 N6 167.99(13) . . ?
O1 Mn2 N6 96.57(12) . . ?
O2 Mn2 N5 97.97(12) . . ?
O1 Mn2 N5 166.57(13) . . ?
N6 Mn2 N5 82.18(12) . . ?
O2 Mn2 N8 94.22(12) . . ?
O1 Mn2 N8 99.48(12) . . ?
N6 Mn2 N8 73.80(13) . . ?
N5 Mn2 N8 93.03(12) . . ?
O2 Mn2 N7 97.95(12) . . ?
O1 Mn2 N7 93.93(12) . . ?
N6 Mn2 N7 93.57(13) . . ?
N5 Mn2 N7 72.86(12) . . ?
N8 Mn2 N7 162.47(11) . . ?
O2 Mn2 Mn1 43.00(8) . . ?
O1 Mn2 Mn1 43.04(9) . . ?
N6 Mn2 Mn1 138.19(9) . . ?
N5 Mn2 Mn1 139.63(9) . . ?
N8 Mn2 Mn1 98.81(8) . . ?
N7 Mn2 Mn1 98.69(8) . . ?
O3 Cl1 O5 121.2(9) . . ?
O3 Cl1 O6 110.2(7) . . ?
O5 Cl1 O6 101.6(7) . . ?
O3 Cl1 O4 109.5(5) . . ?
O5 Cl1 O4 103.0(5) . . ?
O6 Cl1 O4 110.9(6) . . ?
O7 Cl2 O8 124.7(6) . . ?
O7 Cl2 O9 116.5(5) . . ?
O8 Cl2 O9 118.4(4) . . ?
O7 Cl2 O10 90.3(5) . . ?
O8 Cl2 O10 88.0(5) . . ?
O9 Cl2 O10 98.4(4) . . ?
O7 Cl2 O11 86.9(5) . . ?
O8 Cl2 O11 89.1(6) . . ?
O9 Cl2 O11 87.8(5) . . ?
O10 Cl2 O11 173.9(5) . . ?
Mn2 O1 Mn1 94.05(12) . . ?
Mn2 O2 Mn1 94.33(11) . . ?
C17 N1 C7 107.5(3) . . ?
C17 N1 C2 113.1(3) . . ?
C7 N1 C2 107.9(3) . . ?
C17 N1 Mn1 111.0(2) . . ?
C7 N1 Mn1 108.1(2) . . ?
C2 N1 Mn1 109.1(2) . . ?
C28 N2 C18 107.3(3) . . ?
C28 N2 C1 112.8(3) . . ?
C18 N2 C1 109.0(3) . . ?
C28 N2 Mn1 112.3(2) . . ?
C18 N2 Mn1 106.5(2) . . ?
C1 N2 Mn1 108.8(2) . . ?
C8 N3 C15 117.4(4) . . ?
C8 N3 Mn1 109.9(3) . . ?
C15 N3 Mn1 132.6(3) . . ?
C19 N4 C26 117.8(3) . . ?
C19 N4 Mn1 108.8(3) . . ?
C26 N4 Mn1 133.0(3) . . ?
C35 N5 C45 107.4(3) . . ?
C35 N5 C29 108.8(3) . . ?
C45 N5 C29 112.1(3) . . ?
C35 N5 Mn2 109.2(2) . . ?
C45 N5 Mn2 111.0(2) . . ?
C29 N5 Mn2 108.4(2) . . ?
C56 N6 C46 107.4(3) . . ?
C56 N6 C30 112.9(3) . . ?
C46 N6 C30 109.1(3) . . ?
C56 N6 Mn2 111.1(3) . . ?
C46 N6 Mn2 107.5(2) . . ?
C30 N6 Mn2 108.8(2) . . ?
C36 N7 C43 117.5(3) . . ?
C36 N7 Mn2 108.9(3) . . ?
C43 N7 Mn2 132.1(3) . . ?
C47 N8 C54 117.4(4) . . ?
C47 N8 Mn2 108.9(3) . . ?
C54 N8 Mn2 133.2(3) . . ?
C2 C1 C6 110.3(3) . . ?
C2 C1 N2 108.9(3) . . ?
C6 C1 N2 113.9(3) . . ?
C2 C1 H1 107.8 . . ?
C6 C1 H1 107.8 . . ?
N2 C1 H1 107.8 . . ?
N1 C2 C1 110.6(3) . . ?
N1 C2 C3 113.8(3) . . ?
C1 C2 C3 110.6(3) . . ?
N1 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.4(3) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 109.9(3) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C1 C6 C5 110.3(3) . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C8 111.7(3) . . ?
N1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 124.0(4) . . ?
N3 C8 C7 115.8(4) . . ?
C9 C8 C7 120.1(4) . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C16 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C16 C10 H10 120.3 . . ?
C12 C11 C16 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C16 C11 H11 119.8 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 118.6(4) . . ?
N3 C15 C16 121.6(4) . . ?
C14 C15 C16 119.8(4) . . ?
C10 C16 C15 118.6(4) . . ?
C10 C16 C11 122.9(5) . . ?
C15 C16 C11 118.5(5) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 112.5(3) . . ?
N2 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N4 C19 C20 123.9(4) . . ?
N4 C19 C18 116.8(3) . . ?
C20 C19 C18 119.3(4) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C27 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C27 C21 H21 120.1 . . ?
C23 C22 C27 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C27 C22 H22 119.6 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 118.9(4) . . ?
N4 C26 C27 121.4(4) . . ?
C25 C26 C27 119.7(4) . . ?
C21 C27 C22 123.4(4) . . ?
C21 C27 C26 118.2(4) . . ?
C22 C27 C26 118.4(4) . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N5 110.2(3) . . ?
C30 C29 C34 111.0(3) . . ?
N5 C29 C34 113.5(3) . . ?
C30 C29 H29 107.3 . . ?
N5 C29 H29 107.3 . . ?
C34 C29 H29 107.3 . . ?
N6 C30 C29 110.1(3) . . ?
N6 C30 C31 114.0(3) . . ?
C29 C30 C31 110.5(3) . . ?
N6 C30 H30 107.3 . . ?
C29 C30 H30 107.3 . . ?
C31 C30 H30 107.3 . . ?
C32 C31 C30 111.0(4) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 110.4(4) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 109.7(4) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 C29 110.5(4) . . ?
C33 C34 H34A 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N5 C35 C36 113.5(3) . . ?
N5 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N5 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N7 C36 C37 123.9(4) . . ?
N7 C36 C35 117.3(3) . . ?
C37 C36 C35 118.6(4) . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C44 119.0(4) . . ?
C37 C38 H38 120.5 . . ?
C44 C38 H38 120.5 . . ?
C40 C39 C44 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C44 C39 H39 119.8 . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
N7 C43 C44 122.1(4) . . ?
N7 C43 C42 119.1(4) . . ?
C44 C43 C42 118.8(4) . . ?
C43 C44 C39 119.7(4) . . ?
C43 C44 C38 118.2(4) . . ?
C39 C44 C38 122.1(4) . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 C47 113.4(3) . . ?
N6 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
N6 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
N8 C47 C48 123.8(5) . . ?
N8 C47 C46 117.3(4) . . ?
C48 C47 C46 118.8(4) . . ?
C49 C48 C47 119.3(5) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C55 119.8(4) . . ?
C48 C49 H49 120.1 . . ?
C55 C49 H49 120.1 . . ?
C51 C50 C55 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C55 C50 H50 119.8 . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 121.6(5) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 120.0(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N8 C54 C53 119.5(4) . . ?
N8 C54 C55 122.0(4) . . ?
C53 C54 C55 118.5(4) . . ?
C49 C55 C50 122.3(4) . . ?
C49 C55 C54 117.7(4) . . ?
C50 C55 C54 120.0(5) . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O12 C57 H57A 109.5 . . ?
O12 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O12 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.841(2) . ?
Mn1 O1 1.841(3) . ?
Mn1 N2 2.155(3) . ?
Mn1 N1 2.157(3) . ?
Mn1 N4 2.438(3) . ?
Mn1 N3 2.453(3) . ?
Mn1 Mn2 2.6911(9) . ?
Mn2 O2 1.829(3) . ?
Mn2 O1 1.837(2) . ?
Mn2 N6 2.162(3) . ?
Mn2 N5 2.163(3) . ?
Mn2 N8 2.447(4) . ?
Mn2 N7 2.483(3) . ?
Cl1 O3 1.292(6) . ?
Cl1 O5 1.380(7) . ?
Cl1 O6 1.395(8) . ?
Cl1 O4 1.416(5) . ?
Cl2 O7 1.344(6) . ?
Cl2 O8 1.369(7) . ?
Cl2 O9 1.394(5) . ?
Cl2 O10 1.616(7) . ?
Cl2 O11 1.685(9) . ?
O12 C57 1.394(7) . ?
N1 C17 1.483(5) . ?
N1 C7 1.483(5) . ?
N1 C2 1.511(5) . ?
N2 C28 1.479(5) . ?
N2 C18 1.489(5) . ?
N2 C1 1.527(5) . ?
N3 C8 1.315(5) . ?
N3 C15 1.386(5) . ?
N4 C19 1.319(5) . ?
N4 C26 1.384(5) . ?
N5 C35 1.485(5) . ?
N5 C45 1.488(5) . ?
N5 C29 1.520(5) . ?
N6 C56 1.488(5) . ?
N6 C46 1.489(5) . ?
N6 C30 1.515(5) . ?
N7 C36 1.323(5) . ?
N7 C43 1.374(5) . ?
N8 C47 1.320(5) . ?
N8 C54 1.388(6) . ?
C1 C2 1.523(5) . ?
C1 C6 1.524(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.537(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.512(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.541(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.416(6) . ?
C9 C10 1.358(8) . ?
C9 H9 0.9500 . ?
C10 C16 1.405(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(8) . ?
C11 C16 1.430(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.508(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.413(6) . ?
C20 C21 1.365(7) . ?
C20 H20 0.9500 . ?
C21 C27 1.400(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(8) . ?
C22 C27 1.416(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.428(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.518(6) . ?
C29 C34 1.531(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.537(6) . ?
C30 H30 1.0000 . ?
C31 C32 1.521(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.510(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.414(6) . ?
C37 C38 1.360(7) . ?
C37 H37 0.9500 . ?
C38 C44 1.419(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.367(7) . ?
C39 C44 1.419(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.411(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.420(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.411(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.505(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.411(6) . ?
C48 C49 1.359(8) . ?
C48 H48 0.9500 . ?
C49 C55 1.407(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(8) . ?
C50 C55 1.412(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.408(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.414(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.421(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn2 O1 Mn1 0.82(13) . . . . ?
N6 Mn2 O1 Mn1 -167.41(13) . . . . ?
N5 Mn2 O1 Mn1 108.8(5) . . . . ?
N8 Mn2 O1 Mn1 -92.80(13) . . . . ?
N7 Mn2 O1 Mn1 98.53(12) . . . . ?
O2 Mn1 O1 Mn2 -0.82(13) . . . . ?
N2 Mn1 O1 Mn2 105.1(5) . . . . ?
N1 Mn1 O1 Mn2 -169.37(12) . . . . ?
N4 Mn1 O1 Mn2 97.60(12) . . . . ?
N3 Mn1 O1 Mn2 -94.84(12) . . . . ?
O1 Mn2 O2 Mn1 -0.82(13) . . . . ?
N6 Mn2 O2 Mn1 102.2(6) . . . . ?
N5 Mn2 O2 Mn1 -167.93(12) . . . . ?
N8 Mn2 O2 Mn1 98.41(12) . . . . ?
N7 Mn2 O2 Mn1 -94.25(12) . . . . ?
O1 Mn1 O2 Mn2 0.82(13) . . . . ?
N2 Mn1 O2 Mn2 -167.59(12) . . . . ?
N1 Mn1 O2 Mn2 104.9(6) . . . . ?
N4 Mn1 O2 Mn2 -93.13(13) . . . . ?
N3 Mn1 O2 Mn2 100.25(12) . . . . ?
C28 N2 C1 C2 -85.8(4) . . . . ?
C18 N2 C1 C2 155.2(3) . . . . ?
Mn1 N2 C1 C2 39.5(3) . . . . ?
C28 N2 C1 C6 37.8(5) . . . . ?
C18 N2 C1 C6 -81.2(4) . . . . ?
Mn1 N2 C1 C6 163.1(3) . . . . ?
C17 N1 C2 C1 -87.6(4) . . . . ?
C7 N1 C2 C1 153.7(3) . . . . ?
Mn1 N1 C2 C1 36.5(4) . . . . ?
C17 N1 C2 C3 37.7(5) . . . . ?
C7 N1 C2 C3 -81.1(4) . . . . ?
Mn1 N1 C2 C3 161.8(3) . . . . ?
C6 C1 C2 N1 -176.7(3) . . . . ?
N2 C1 C2 N1 -51.0(4) . . . . ?
C6 C1 C2 C3 56.3(4) . . . . ?
N2 C1 C2 C3 -178.0(3) . . . . ?
N1 C2 C3 C4 177.9(3) . . . . ?
C1 C2 C3 C4 -56.9(5) . . . . ?
C2 C3 C4 C5 58.3(5) . . . . ?
C3 C4 C5 C6 -59.0(5) . . . . ?
C2 C1 C6 C5 -57.3(4) . . . . ?
N2 C1 C6 C5 179.9(3) . . . . ?
C4 C5 C6 C1 58.6(5) . . . . ?
C17 N1 C7 C8 171.4(3) . . . . ?
C2 N1 C7 C8 -66.3(4) . . . . ?
Mn1 N1 C7 C8 51.5(4) . . . . ?
C15 N3 C8 C9 2.6(6) . . . . ?
Mn1 N3 C8 C9 -175.0(4) . . . . ?
C15 N3 C8 C7 -175.3(4) . . . . ?
Mn1 N3 C8 C7 7.1(4) . . . . ?
N1 C7 C8 N3 -38.6(5) . . . . ?
N1 C7 C8 C9 143.5(4) . . . . ?
N3 C8 C9 C10 -3.2(7) . . . . ?
C7 C8 C9 C10 174.5(4) . . . . ?
C8 C9 C10 C16 0.0(7) . . . . ?
C16 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C14 -2.6(8) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C8 N3 C15 C14 179.5(4) . . . . ?
Mn1 N3 C15 C14 -3.6(6) . . . . ?
C8 N3 C15 C16 1.2(6) . . . . ?
Mn1 N3 C15 C16 178.1(3) . . . . ?
C13 C14 C15 N3 -177.1(4) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C9 C10 C16 C15 3.4(7) . . . . ?
C9 C10 C16 C11 -176.9(5) . . . . ?
N3 C15 C16 C10 -4.2(6) . . . . ?
C14 C15 C16 C10 177.6(4) . . . . ?
N3 C15 C16 C11 176.1(4) . . . . ?
C14 C15 C16 C11 -2.2(6) . . . . ?
C12 C11 C16 C10 -179.0(5) . . . . ?
C12 C11 C16 C15 0.8(7) . . . . ?
C28 N2 C18 C19 171.5(3) . . . . ?
C1 N2 C18 C19 -66.1(4) . . . . ?
Mn1 N2 C18 C19 51.1(3) . . . . ?
C26 N4 C19 C20 0.1(6) . . . . ?
Mn1 N4 C19 C20 174.3(3) . . . . ?
C26 N4 C19 C18 -177.8(3) . . . . ?
Mn1 N4 C19 C18 -3.7(4) . . . . ?
N2 C18 C19 N4 -30.5(5) . . . . ?
N2 C18 C19 C20 151.5(4) . . . . ?
N4 C19 C20 C21 0.3(7) . . . . ?
C18 C19 C20 C21 178.2(4) . . . . ?
C19 C20 C21 C27 0.1(7) . . . . ?
C27 C22 C23 C24 0.0(8) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C19 N4 C26 C25 178.5(4) . . . . ?
Mn1 N4 C26 C25 6.1(5) . . . . ?
C19 N4 C26 C27 -0.9(5) . . . . ?
Mn1 N4 C26 C27 -173.3(3) . . . . ?
C24 C25 C26 N4 179.4(4) . . . . ?
C24 C25 C26 C27 -1.2(6) . . . . ?
C20 C21 C27 C22 -179.8(4) . . . . ?
C20 C21 C27 C26 -0.9(7) . . . . ?
C23 C22 C27 C21 178.7(5) . . . . ?
C23 C22 C27 C26 -0.2(7) . . . . ?
N4 C26 C27 C21 1.3(6) . . . . ?
C25 C26 C27 C21 -178.1(4) . . . . ?
N4 C26 C27 C22 -179.7(4) . . . . ?
C25 C26 C27 C22 0.8(6) . . . . ?
C35 N5 C29 C30 156.6(3) . . . . ?
C45 N5 C29 C30 -84.8(4) . . . . ?
Mn2 N5 C29 C30 38.0(4) . . . . ?
C35 N5 C29 C34 -78.2(4) . . . . ?
C45 N5 C29 C34 40.3(5) . . . . ?
Mn2 N5 C29 C34 163.1(3) . . . . ?
C56 N6 C30 C29 -86.0(4) . . . . ?
C46 N6 C30 C29 154.8(3) . . . . ?
Mn2 N6 C30 C29 37.8(4) . . . . ?
C56 N6 C30 C31 38.8(5) . . . . ?
C46 N6 C30 C31 -80.4(4) . . . . ?
Mn2 N6 C30 C31 162.6(3) . . . . ?
N5 C29 C30 N6 -51.2(4) . . . . ?
C34 C29 C30 N6 -177.8(3) . . . . ?
N5 C29 C30 C31 -177.9(3) . . . . ?
C34 C29 C30 C31 55.5(5) . . . . ?
N6 C30 C31 C32 179.7(4) . . . . ?
C29 C30 C31 C32 -55.7(5) . . . . ?
C30 C31 C32 C33 57.6(6) . . . . ?
C31 C32 C33 C34 -58.9(6) . . . . ?
C32 C33 C34 C29 58.7(5) . . . . ?
C30 C29 C34 C33 -57.5(5) . . . . ?
N5 C29 C34 C33 177.7(3) . . . . ?
C45 N5 C35 C36 167.2(3) . . . . ?
C29 N5 C35 C36 -71.3(4) . . . . ?
Mn2 N5 C35 C36 46.8(4) . . . . ?
C43 N7 C36 C37 1.5(6) . . . . ?
Mn2 N7 C36 C37 169.1(3) . . . . ?
C43 N7 C36 C35 -173.3(3) . . . . ?
Mn2 N7 C36 C35 -5.7(4) . . . . ?
N5 C35 C36 N7 -25.6(5) . . . . ?
N5 C35 C36 C37 159.3(4) . . . . ?
N7 C36 C37 C38 -4.3(7) . . . . ?
C35 C36 C37 C38 170.5(4) . . . . ?
C36 C37 C38 C44 2.2(7) . . . . ?
C44 C39 C40 C41 -1.7(7) . . . . ?
C39 C40 C41 C42 -2.1(7) . . . . ?
C40 C41 C42 C43 3.0(7) . . . . ?
C36 N7 C43 C44 3.3(6) . . . . ?
Mn2 N7 C43 C44 -160.8(3) . . . . ?
C36 N7 C43 C42 -177.8(4) . . . . ?
Mn2 N7 C43 C42 18.0(6) . . . . ?
C41 C42 C43 N7 -178.9(4) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
N7 C43 C44 C39 175.0(4) . . . . ?
C42 C43 C44 C39 -3.8(6) . . . . ?
N7 C43 C44 C38 -5.3(6) . . . . ?
C42 C43 C44 C38 175.9(4) . . . . ?
C40 C39 C44 C43 4.7(6) . . . . ?
C40 C39 C44 C38 -175.0(4) . . . . ?
C37 C38 C44 C43 2.3(6) . . . . ?
C37 C38 C44 C39 -178.0(4) . . . . ?
C56 N6 C46 C47 167.5(3) . . . . ?
C30 N6 C46 C47 -69.9(4) . . . . ?
Mn2 N6 C46 C47 47.8(4) . . . . ?
C54 N8 C47 C48 -0.3(6) . . . . ?
Mn2 N8 C47 C48 172.8(3) . . . . ?
C54 N8 C47 C46 -177.1(3) . . . . ?
Mn2 N8 C47 C46 -4.0(4) . . . . ?
N6 C46 C47 N8 -28.2(5) . . . . ?
N6 C46 C47 C48 154.9(4) . . . . ?
N8 C47 C48 C49 0.4(7) . . . . ?
C46 C47 C48 C49 177.1(4) . . . . ?
C47 C48 C49 C55 0.2(7) . . . . ?
C55 C50 C51 C52 -1.2(7) . . . . ?
C50 C51 C52 C53 0.6(7) . . . . ?
C51 C52 C53 C54 1.2(6) . . . . ?
C47 N8 C54 C53 179.7(4) . . . . ?
Mn2 N8 C54 C53 8.6(5) . . . . ?
C47 N8 C54 C55 -0.4(5) . . . . ?
Mn2 N8 C54 C55 -171.4(3) . . . . ?
C52 C53 C54 N8 177.6(4) . . . . ?
C52 C53 C54 C55 -2.3(6) . . . . ?
C48 C49 C55 C50 178.4(5) . . . . ?
C48 C49 C55 C54 -0.8(7) . . . . ?
C51 C50 C55 C49 -179.1(5) . . . . ?
C51 C50 C55 C54 0.1(7) . . . . ?
N8 C54 C55 C49 0.9(6) . . . . ?
C53 C54 C55 C49 -179.1(4) . . . . ?
N8 C54 C55 C50 -178.3(4) . . . . ?
C53 C54 C55 C50 1.7(6) . . . . ?
