#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:56:17 +0200 (lun 05 de abr de 2021) $
#$Revision: 263783 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706742.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_7706742
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         'C66 H57 Cl3 Mn2 N11 O14'
_chemical_formula_sum            'C66 H57 Cl3 Mn2 N11 O14'
_chemical_formula_weight         1444.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 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                 98.163(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.2584(13)
_cell_length_b                   20.6984(9)
_cell_length_c                   13.4561(9)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     6412.3(6)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24976
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.033
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2972.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details
;
 Flack x determined using 2849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.421(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     868
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0498P)²+8.0960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.502
_reflns_Friedel_fraction_full    0.540
_reflns_Friedel_fraction_max     0.486
_reflns_number_gt                9746
_reflns_number_total             10690
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00184a2.cif
_cod_data_source_block           1-isoTQA-Mn(ClO4)2
_cod_depositor_comments
'Adding full bibliography for 7706733--7706742.cif.'
_cod_database_code               7706742
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+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 0.53951(3) 0.21361(3) 0.81546(5) 0.02320(17) Uani 1 1 d . . . . .
Mn2 Mn 0.52163(3) 0.26968(3) 0.63694(5) 0.02436(17) Uani 1 1 d . . . . .
Cl1 Cl 0.62359(6) 0.05074(6) 0.54169(10) 0.0344(3) Uani 1 1 d . . . . .
Cl2 Cl 0.43172(6) -0.01421(7) 0.62033(12) 0.0407(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44218(8) 0.45583(7) 0.89458(15) 0.0555(5) Uani 1 1 d . . . . .
O1 O 0.53824(15) 0.29430(15) 0.7704(3) 0.0246(7) Uani 1 1 d . . . . .
O2 O 0.52643(15) 0.18758(16) 0.6880(3) 0.0252(8) Uani 1 1 d . . . . .
O3 O 0.5705(2) 0.0418(2) 0.4728(4) 0.0588(13) Uani 1 1 d . . . . .
O4 O 0.6283(2) 0.0045(2) 0.6212(4) 0.0631(15) Uani 1 1 d . . . . .
O5 O 0.6710(3) 0.0430(4) 0.4877(5) 0.115(3) Uani 1 1 d . . . . .
O6 O 0.6244(2) 0.1137(2) 0.5830(4) 0.0696(16) Uani 1 1 d . . . . .
O7 O 0.4913(2) -0.0128(3) 0.6553(5) 0.087(2) Uani 1 1 d . . . . .
O8 O 0.4051(3) -0.0403(3) 0.7005(5) 0.093(2) Uani 1 1 d . . . . .
O9 O 0.4088(3) 0.0489(2) 0.6020(4) 0.0749(17) Uani 1 1 d . . . . .
O10 O 0.4211(3) -0.0564(3) 0.5383(4) 0.0811(19) Uani 1 1 d . . . . .
O11 O 0.3920(3) 0.4191(3) 0.8499(6) 0.095(2) Uani 1 1 d . . . . .
O12 O 0.4569(4) 0.5004(3) 0.8227(6) 0.104(3) Uani 1 1 d . . . . .
O13 O 0.4258(4) 0.4916(3) 0.9733(5) 0.123(3) Uani 1 1 d . . . . .
O14 O 0.4852(4) 0.4135(5) 0.9214(12) 0.225(7) Uani 1 1 d . . . . .
N1 N 0.53828(18) 0.12063(18) 0.8667(3) 0.0230(9) Uani 1 1 d . . . . .
N2 N 0.55750(19) 0.23389(19) 0.9647(3) 0.0247(9) Uani 1 1 d . . . . .
N3 N 0.45685(19) 0.20853(18) 0.8352(3) 0.0253(9) Uani 1 1 d . . . . .
N4 N 0.62448(19) 0.19325(19) 0.8228(3) 0.0259(9) Uani 1 1 d . . . . .
N5 N 0.49876(19) 0.36330(19) 0.5801(3) 0.0259(9) Uani 1 1 d . . . . .
N6 N 0.50525(19) 0.2439(2) 0.4888(3) 0.0258(9) Uani 1 1 d . . . . .
N7 N 0.42392(19) 0.27144(18) 0.6138(3) 0.0256(9) Uani 1 1 d . . . . .
N8 N 0.6058(2) 0.3155(2) 0.6029(3) 0.0312(10) Uani 1 1 d . . . . .
N9 N 0.2383(4) 0.1193(4) 0.4042(8) 0.092(3) Uani 1 1 d . . . . .
N10 N 0.7796(5) 0.1940(4) 0.5220(10) 0.150(5) Uani 1 1 d . . . . .
N11 N 0.6026(3) 0.4239(4) 1.3376(6) 0.080(2) Uani 1 1 d . . . . .
C1 C 0.5505(2) 0.1179(2) 0.9800(4) 0.0271(11) Uani 1 1 d . . . . .
H1A H 0.516442 0.099248 1.006088 0.033 Uiso 1 1 calc R U . . .
H1B H 0.584033 0.088966 1.000105 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5636(2) 0.1832(2) 1.0271(4) 0.0260(11) Uani 1 1 d . . . . .
C3 C 0.5665(2) 0.2953(2) 1.0033(5) 0.0311(12) Uani 1 1 d . . . . .
H3 H 0.559632 0.331141 0.959129 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5846(3) 0.3064(3) 1.1017(4) 0.0350(13) Uani 1 1 d . . . . .
H4 H 0.591018 0.349358 1.125463 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6160(3) 0.2614(3) 1.2727(4) 0.0382(14) Uani 1 1 d . . . . .
H5 H 0.623460 0.303380 1.300058 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6262(3) 0.2075(3) 1.3322(5) 0.0456(16) Uani 1 1 d . . . . .
H6 H 0.642490 0.212427 1.400682 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6131(3) 0.1452(3) 1.2936(5) 0.0422(14) Uani 1 1 d . . . . .
H7 H 0.620044 0.108800 1.336744 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5907(3) 0.1361(3) 1.1961(4) 0.0336(12) Uani 1 1 d . . . . .
H8 H 0.581208 0.093877 1.171499 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5816(2) 0.1898(3) 1.1311(4) 0.0279(11) Uani 1 1 d . . . . .
C10 C 0.5942(3) 0.2533(3) 1.1700(4) 0.0321(12) Uani 1 1 d . . . . .
C11 C 0.4790(2) 0.0962(2) 0.8291(4) 0.0265(11) Uani 1 1 d . . . . .
H11A H 0.470180 0.058285 0.869102 0.032 Uiso 1 1 calc R U . . .
H11B H 0.477101 0.082543 0.758201 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4348(2) 0.1492(2) 0.8373(4) 0.0247(10) Uani 1 1 d . . . . .
C13 C 0.4223(2) 0.2616(2) 0.8434(4) 0.0274(11) Uani 1 1 d . . . . .
H13 H 0.439091 0.303466 0.844425 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3650(2) 0.2557(3) 0.8499(4) 0.0315(12) Uani 1 1 d . . . . .
H14 H 0.342194 0.293106 0.856154 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2795(3) 0.1843(3) 0.8498(5) 0.0400(14) Uani 1 1 d . . . . .
H15 H 0.255143 0.220670 0.855027 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2564(3) 0.1240(3) 0.8449(5) 0.0434(15) Uani 1 1 d . . . . .
H16 H 0.215984 0.118433 0.846033 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2921(3) 0.0695(3) 0.8380(5) 0.0406(14) Uani 1 1 d . . . . .
H17 H 0.275312 0.027557 0.834800 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3501(3) 0.0761(3) 0.8359(4) 0.0338(12) Uani 1 1 d . . . . .
H18 H 0.373680 0.039122 0.830788 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3749(2) 0.1381(2) 0.8412(4) 0.0273(11) Uani 1 1 d . . . . .
C20 C 0.3390(2) 0.1934(3) 0.8474(4) 0.0314(12) Uani 1 1 d . . . . .
C21 C 0.5849(2) 0.0867(2) 0.8195(4) 0.0277(11) Uani 1 1 d . . . . .
H21A H 0.570166 0.075745 0.748878 0.033 Uiso 1 1 calc R U . . .
H21B H 0.596068 0.046078 0.856133 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6370(2) 0.1307(2) 0.8238(4) 0.0268(11) Uani 1 1 d . . . . .
C23 C 0.6670(2) 0.2391(3) 0.8260(4) 0.0307(12) Uani 1 1 d . . . . .
H23 H 0.657010 0.283526 0.827902 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7237(3) 0.2218(3) 0.8264(5) 0.0375(13) Uani 1 1 d . . . . .
H24 H 0.752869 0.254129 0.828200 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7976(3) 0.1355(3) 0.8234(5) 0.0463(15) Uani 1 1 d . . . . .
H25 H 0.827895 0.166511 0.825510 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8098(3) 0.0710(4) 0.8195(5) 0.0546(18) Uani 1 1 d . . . . .
H26 H 0.848652 0.057456 0.817989 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7659(3) 0.0247(3) 0.8177(5) 0.0477(16) Uani 1 1 d . . . . .
H27 H 0.775655 -0.019780 0.815933 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7093(3) 0.0421(3) 0.8184(4) 0.0382(14) Uani 1 1 d . . . . .
H28 H 0.680025 0.009979 0.816281 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6945(2) 0.1089(3) 0.8223(4) 0.0305(11) Uani 1 1 d . . . . .
C30 C 0.7391(2) 0.1557(3) 0.8241(4) 0.0347(13) Uani 1 1 d . . . . .
C31 C 0.4915(3) 0.3593(3) 0.4670(4) 0.0333(12) Uani 1 1 d . . . . .
H31A H 0.455167 0.381960 0.439505 0.040 Uiso 1 1 calc R U . . .
H31B H 0.524112 0.382523 0.443124 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4892(2) 0.2923(2) 0.4259(4) 0.0263(11) Uani 1 1 d . . . . .
C33 C 0.5023(3) 0.1812(3) 0.4570(4) 0.0331(12) Uani 1 1 d . . . . .
H33 H 0.514239 0.147606 0.503519 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4823(3) 0.1659(3) 0.3588(5) 0.0370(13) Uani 1 1 d . . . . .
H34 H 0.480125 0.122060 0.337653 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4436(3) 0.2021(4) 0.1869(5) 0.0485(16) Uani 1 1 d . . . . .
H35 H 0.438709 0.158766 0.163975 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4301(3) 0.2531(4) 0.1217(5) 0.0560(19) Uani 1 1 d . . . . .
H36 H 0.416174 0.244293 0.053244 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4363(3) 0.3173(4) 0.1533(5) 0.0522(18) Uani 1 1 d . . . . .
H37 H 0.427280 0.351285 0.106130 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4555(3) 0.3316(3) 0.2523(5) 0.0432(15) Uani 1 1 d . . . . .
H38 H 0.459038 0.375301 0.274095 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4699(2) 0.2802(3) 0.3217(4) 0.0311(12) Uani 1 1 d . . . . .
C40 C 0.4650(3) 0.2158(3) 0.2894(5) 0.0367(14) Uani 1 1 d . . . . .
C41 C 0.4449(2) 0.3840(2) 0.6169(4) 0.0302(12) Uani 1 1 d . . . . .
H41A H 0.428123 0.421428 0.577116 0.036 Uiso 1 1 calc R U . . .
H41B H 0.453897 0.397703 0.687877 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4010(2) 0.3295(2) 0.6085(4) 0.0279(11) Uani 1 1 d . . . . .
C43 C 0.3882(3) 0.2181(2) 0.6067(4) 0.0312(12) Uani 1 1 d . . . . .
H43 H 0.405141 0.176314 0.608432 0.037 Uiso 1 1 calc R U . . .
C44 C 0.3295(2) 0.2236(3) 0.5971(4) 0.0325(12) Uani 1 1 d . . . . .
H44 H 0.305945 0.185903 0.591468 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2432(3) 0.2941(3) 0.5895(5) 0.0421(14) Uani 1 1 d . . . . .
H45 H 0.217996 0.257788 0.586892 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2206(3) 0.3562(4) 0.5875(5) 0.0511(17) Uani 1 1 d . . . . .
H46 H 0.179755 0.361979 0.582407 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2566(3) 0.4102(3) 0.5927(5) 0.0464(16) Uani 1 1 d . . . . .
H47 H 0.240129 0.452253 0.592013 0.056 Uiso 1 1 calc R U . . .
C48 C 0.3152(3) 0.4034(3) 0.5986(5) 0.0393(14) Uani 1 1 d . . . . .
H48 H 0.339479 0.440490 0.602080 0.047 Uiso 1 1 calc R U . . .
C49 C 0.3398(2) 0.3408(3) 0.5997(4) 0.0289(11) Uani 1 1 d . . . . .
C50 C 0.3035(2) 0.2851(3) 0.5956(4) 0.0325(12) Uani 1 1 d . . . . .
C51 C 0.5462(2) 0.4087(2) 0.6174(4) 0.0330(12) Uani 1 1 d . . . . .
H51A H 0.544307 0.419343 0.688583 0.040 Uiso 1 1 calc R U . . .
H51B H 0.541435 0.449279 0.578132 0.040 Uiso 1 1 calc R U . . .
C52 C 0.6044(2) 0.3793(3) 0.6082(4) 0.0320(12) Uani 1 1 d . . . . .
C53 C 0.6571(3) 0.2857(3) 0.5926(4) 0.0373(13) Uani 1 1 d . . . . .
H53 H 0.657515 0.239891 0.587867 0.045 Uiso 1 1 calc R U . . .
C54 C 0.7073(3) 0.3181(3) 0.5889(5) 0.0427(15) Uani 1 1 d . . . . .
H54 H 0.741839 0.295339 0.581133 0.051 Uiso 1 1 calc R U . . .
C55 C 0.7590(3) 0.4233(4) 0.5965(5) 0.0512(17) Uani 1 1 d . . . . .
H55 H 0.794602 0.402519 0.589135 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7575(3) 0.4891(4) 0.6070(5) 0.0550(19) Uani 1 1 d . . . . .
H56 H 0.792029 0.513683 0.607197 0.066 Uiso 1 1 calc R U . . .
C57 C 0.7059(3) 0.5199(4) 0.6174(5) 0.0538(19) Uani 1 1 d . . . . .
H57 H 0.705678 0.565537 0.624175 0.065 Uiso 1 1 calc R U . . .
C58 C 0.6553(3) 0.4865(3) 0.6181(5) 0.0429(15) Uani 1 1 d . . . . .
H58 H 0.620436 0.508707 0.625666 0.051 Uiso 1 1 calc R U . . .
C59 C 0.6553(3) 0.4179(3) 0.6075(4) 0.0363(13) Uani 1 1 d . . . . .
C60 C 0.7076(3) 0.3858(3) 0.5967(5) 0.0407(14) Uani 1 1 d . . . . .
C61 C 0.2847(4) 0.1142(3) 0.3904(7) 0.0589(19) Uani 1 1 d . . . . .
C62 C 0.3444(4) 0.1083(4) 0.3766(7) 0.071(2) Uani 1 1 d . . . . .
H62A H 0.363877 0.150117 0.389560 0.085 Uiso 1 1 calc R U . . .
H62B H 0.346805 0.094856 0.307488 0.085 Uiso 1 1 calc R U . . .
H62C H 0.363460 0.076006 0.423341 0.085 Uiso 1 1 calc R U . . .
C63 C 0.7889(5) 0.1422(4) 0.5336(8) 0.081(3) Uani 1 1 d . . . . .
C64 C 0.8037(5) 0.0761(4) 0.5511(8) 0.087(3) Uani 1 1 d . . . . .
H64A H 0.844087 0.069038 0.540958 0.105 Uiso 1 1 calc R U . . .
H64B H 0.778035 0.048997 0.504203 0.105 Uiso 1 1 calc R U . . .
H64C H 0.799011 0.064592 0.620170 0.105 Uiso 1 1 calc R U . . .
C65 C 0.6076(3) 0.4789(4) 1.3522(6) 0.060(2) Uani 1 1 d . . . . .
C66 C 0.6151(4) 0.5467(4) 1.3713(7) 0.074(3) Uani 1 1 d . . . . .
H66A H 0.644697 0.563642 1.333097 0.089 Uiso 1 1 calc R U . . .
H66B H 0.627579 0.553729 1.443150 0.089 Uiso 1 1 calc R U . . .
H66C H 0.578252 0.569155 1.350678 0.089 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
O1 Mn1 O2 87.88(16) . . ?
O1 Mn1 N3 97.26(16) . . ?
O2 Mn1 N3 94.42(17) . . ?
O1 Mn1 N4 100.51(17) . . ?
O2 Mn1 N4 90.92(17) . . ?
N3 Mn1 N4 161.61(17) . . ?
O1 Mn1 N2 97.72(16) . . ?
O2 Mn1 N2 174.05(17) . . ?
N3 Mn1 N2 86.89(18) . . ?
N4 Mn1 N2 86.10(17) . . ?
O1 Mn1 N1 178.26(17) . . ?
O2 Mn1 N1 91.82(16) . . ?
N3 Mn1 N1 81.05(16) . . ?
N4 Mn1 N1 81.20(17) . . ?
N2 Mn1 N1 82.64(16) . . ?
O1 Mn1 Mn2 44.33(11) . . ?
O2 Mn1 Mn2 43.59(11) . . ?
N3 Mn1 Mn2 96.59(13) . . ?
N4 Mn1 Mn2 99.38(12) . . ?
N2 Mn1 Mn2 142.05(12) . . ?
N1 Mn1 Mn2 135.28(12) . . ?
O2 Mn2 O1 84.19(15) . . ?
O2 Mn2 N6 96.69(16) . . ?
O1 Mn2 N6 178.41(18) . . ?
O2 Mn2 N5 168.94(16) . . ?
O1 Mn2 N5 96.03(16) . . ?
N6 Mn2 N5 83.36(17) . . ?
O2 Mn2 N7 94.21(15) . . ?
O1 Mn2 N7 101.35(16) . . ?
N6 Mn2 N7 79.92(17) . . ?
N5 Mn2 N7 74.87(15) . . ?
O2 Mn2 N8 116.95(16) . . ?
O1 Mn2 N8 90.77(16) . . ?
N6 Mn2 N8 87.65(17) . . ?
N5 Mn2 N8 74.11(16) . . ?
N7 Mn2 N8 147.66(16) . . ?
O2 Mn2 Mn1 42.20(11) . . ?
O1 Mn2 Mn1 42.03(10) . . ?
N6 Mn2 Mn1 138.88(12) . . ?
N5 Mn2 Mn1 136.57(12) . . ?
N7 Mn2 Mn1 99.08(11) . . ?
N8 Mn2 Mn1 109.64(12) . . ?
O5 Cl1 O6 109.8(5) . . ?
O5 Cl1 O4 109.0(4) . . ?
O6 Cl1 O4 109.1(3) . . ?
O5 Cl1 O3 108.3(4) . . ?
O6 Cl1 O3 109.4(3) . . ?
O4 Cl1 O3 111.2(3) . . ?
O7 Cl2 O10 109.5(4) . . ?
O7 Cl2 O9 111.6(4) . . ?
O10 Cl2 O9 114.6(4) . . ?
O7 Cl2 O8 105.7(5) . . ?
O10 Cl2 O8 108.2(4) . . ?
O9 Cl2 O8 106.7(4) . . ?
O14 Cl3 O13 114.7(8) . . ?
O14 Cl3 O12 111.5(7) . . ?
O13 Cl3 O12 107.0(5) . . ?
O14 Cl3 O11 107.2(6) . . ?
O13 Cl3 O11 107.7(5) . . ?
O12 Cl3 O11 108.5(5) . . ?
Mn1 O1 Mn2 93.64(15) . . ?
Mn1 O2 Mn2 94.21(16) . . ?
C11 N1 C21 112.7(4) . . ?
C11 N1 C1 111.3(4) . . ?
C21 N1 C1 111.4(4) . . ?
C11 N1 Mn1 105.1(3) . . ?
C21 N1 Mn1 104.6(3) . . ?
C1 N1 Mn1 111.4(3) . . ?
C2 N2 C3 119.3(5) . . ?
C2 N2 Mn1 116.5(3) . . ?
C3 N2 Mn1 124.1(4) . . ?
C12 N3 C13 120.3(5) . . ?
C12 N3 Mn1 115.8(3) . . ?
C13 N3 Mn1 123.9(3) . . ?
C22 N4 C23 121.3(5) . . ?
C22 N4 Mn1 114.8(4) . . ?
C23 N4 Mn1 123.9(4) . . ?
C41 N5 C51 109.3(4) . . ?
C41 N5 C31 112.0(4) . . ?
C51 N5 C31 110.4(4) . . ?
C41 N5 Mn2 109.0(3) . . ?
C51 N5 Mn2 108.7(3) . . ?
C31 N5 Mn2 107.5(3) . . ?
C32 N6 C33 121.4(5) . . ?
C32 N6 Mn2 114.8(4) . . ?
C33 N6 Mn2 123.1(4) . . ?
C42 N7 C43 119.6(5) . . ?
C42 N7 Mn2 114.6(3) . . ?
C43 N7 Mn2 125.8(4) . . ?
C52 N8 C53 119.0(5) . . ?
C52 N8 Mn2 112.0(4) . . ?
C53 N8 Mn2 128.2(4) . . ?
C2 C1 N1 112.9(4) . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C9 122.5(5) . . ?
N2 C2 C1 116.3(5) . . ?
C9 C2 C1 121.2(4) . . ?
C4 C3 N2 122.4(5) . . ?
C4 C3 H3 118.8 . . ?
N2 C3 H3 118.8 . . ?
C3 C4 C10 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C10 C4 H4 120.1 . . ?
C6 C5 C10 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
C10 C5 H5 120.6 . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C2 C9 C8 122.4(5) . . ?
C2 C9 C10 118.0(5) . . ?
C8 C9 C10 119.5(5) . . ?
C5 C10 C4 122.6(5) . . ?
C5 C10 C9 119.6(5) . . ?
C4 C10 C9 117.8(5) . . ?
N1 C11 C12 109.6(4) . . ?
N1 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C19 122.1(5) . . ?
N3 C12 C11 113.4(4) . . ?
C19 C12 C11 124.4(4) . . ?
C14 C13 N3 121.7(5) . . ?
C14 C13 H13 119.2 . . ?
N3 C13 H13 119.2 . . ?
C13 C14 C20 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C20 C14 H14 120.0 . . ?
C16 C15 C20 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C20 C15 H15 119.8 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C12 122.9(5) . . ?
C18 C19 C20 119.8(5) . . ?
C12 C19 C20 117.3(5) . . ?
C15 C20 C14 122.6(5) . . ?
C15 C20 C19 118.8(5) . . ?
C14 C20 C19 118.6(5) . . ?
N1 C21 C22 108.9(4) . . ?
N1 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N1 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N4 C22 C29 121.3(5) . . ?
N4 C22 C21 114.4(5) . . ?
C29 C22 C21 124.2(4) . . ?
C24 C23 N4 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
N4 C23 H23 119.6 . . ?
C23 C24 C30 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C30 C24 H24 120.0 . . ?
C26 C25 C30 119.3(7) . . ?
C26 C25 H25 120.4 . . ?
C30 C25 H25 120.4 . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 121.4(6) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C22 C29 C30 118.2(5) . . ?
C22 C29 C28 123.0(5) . . ?
C30 C29 C28 118.8(5) . . ?
C24 C30 C29 118.3(5) . . ?
C24 C30 C25 121.8(6) . . ?
C29 C30 C25 119.8(5) . . ?
C32 C31 N5 114.7(4) . . ?
C32 C31 H31A 108.6 . . ?
N5 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
N5 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
N6 C32 C39 120.7(5) . . ?
N6 C32 C31 118.3(5) . . ?
C39 C32 C31 121.0(5) . . ?
N6 C33 C34 121.0(5) . . ?
N6 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C40 119.5(5) . . ?
C33 C34 H34 120.2 . . ?
C40 C34 H34 120.2 . . ?
C36 C35 C40 118.6(7) . . ?
C36 C35 H35 120.7 . . ?
C40 C35 H35 120.7 . . ?
C35 C36 C37 122.1(6) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.2(7) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 C32 118.1(5) . . ?
C38 C39 C32 121.5(5) . . ?
C39 C40 C34 119.2(6) . . ?
C39 C40 C35 119.4(6) . . ?
C34 C40 C35 121.4(6) . . ?
N5 C41 C42 110.8(4) . . ?
N5 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N7 C42 C49 123.0(5) . . ?
N7 C42 C41 114.5(5) . . ?
C49 C42 C41 122.4(4) . . ?
C44 C43 N7 121.9(5) . . ?
C44 C43 H43 119.0 . . ?
N7 C43 H43 119.0 . . ?
C43 C44 C50 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C50 C44 H44 120.0 . . ?
C46 C45 C50 119.7(6) . . ?
C46 C45 H45 120.2 . . ?
C50 C45 H45 120.2 . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.7(6) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.2(5) . . ?
C48 C49 C42 123.1(5) . . ?
C50 C49 C42 116.6(5) . . ?
C45 C50 C44 122.8(5) . . ?
C45 C50 C49 118.5(5) . . ?
C44 C50 C49 118.7(5) . . ?
N5 C51 C52 110.5(4) . . ?
N5 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
N8 C52 C59 122.0(5) . . ?
N8 C52 C51 116.0(5) . . ?
C59 C52 C51 122.0(5) . . ?
C54 C53 N8 123.3(6) . . ?
C54 C53 H53 118.3 . . ?
N8 C53 H53 118.3 . . ?
C53 C54 C60 119.2(6) . . ?
C53 C54 H54 120.4 . . ?
C60 C54 H54 120.4 . . ?
C56 C55 C60 120.5(7) . . ?
C56 C55 H55 119.7 . . ?
C60 C55 H55 119.8 . . ?
C55 C56 C57 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 121.9(7) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C57 C58 C59 119.4(7) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 119.3(5) . . ?
C60 C59 C52 117.7(5) . . ?
C58 C59 C52 123.0(6) . . ?
C54 C60 C59 118.7(5) . . ?
C54 C60 C55 122.6(6) . . ?
C59 C60 C55 118.6(6) . . ?
N9 C61 C62 177.9(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10 C63 C64 177.3(15) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N11 C65 C66 178.7(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 O1 1.776(3) . ?
Mn1 O2 1.783(4) . ?
Mn1 N3 1.981(4) . ?
Mn1 N4 2.009(4) . ?
Mn1 N2 2.036(4) . ?
Mn1 N1 2.046(4) . ?
Mn1 Mn2 2.6470(10) . ?
Mn2 O2 1.830(3) . ?
Mn2 O1 1.853(4) . ?
Mn2 N6 2.047(5) . ?
Mn2 N5 2.123(4) . ?
Mn2 N7 2.250(4) . ?
Mn2 N8 2.280(5) . ?
Cl1 O5 1.413(6) . ?
Cl1 O6 1.417(4) . ?
Cl1 O4 1.428(4) . ?
Cl1 O3 1.448(5) . ?
Cl2 O7 1.399(5) . ?
Cl2 O10 1.401(5) . ?
Cl2 O9 1.419(5) . ?
Cl2 O8 1.425(6) . ?
Cl3 O14 1.340(7) . ?
Cl3 O13 1.389(6) . ?
Cl3 O12 1.414(7) . ?
Cl3 O11 1.450(6) . ?
N1 C11 1.488(6) . ?
N1 C21 1.506(6) . ?
N1 C1 1.512(7) . ?
N2 C2 1.338(6) . ?
N2 C3 1.378(6) . ?
N3 C12 1.334(6) . ?
N3 C13 1.374(6) . ?
N4 C22 1.326(6) . ?
N4 C23 1.367(7) . ?
N5 C41 1.475(7) . ?
N5 C51 1.483(6) . ?
N5 C31 1.509(7) . ?
N6 C32 1.330(6) . ?
N6 C33 1.366(7) . ?
N7 C42 1.312(6) . ?
N7 C43 1.376(6) . ?
N8 C52 1.323(7) . ?
N8 C53 1.367(7) . ?
N9 C61 1.125(10) . ?
N10 C63 1.101(11) . ?
N11 C65 1.158(10) . ?
C1 C2 1.505(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.410(7) . ?
C3 C4 1.351(8) . ?
C3 H3 0.9500 . ?
C4 C10 1.429(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(9) . ?
C5 C10 1.413(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.355(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(7) . ?
C11 C12 1.518(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.420(7) . ?
C13 C14 1.353(8) . ?
C13 H13 0.9500 . ?
C14 C20 1.422(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.357(8) . ?
C15 C20 1.402(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.426(7) . ?
C21 C22 1.512(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C29 1.413(7) . ?
C23 C24 1.366(8) . ?
C23 H23 0.9500 . ?
C24 C30 1.416(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(9) . ?
C25 C30 1.426(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.428(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.417(8) . ?
C31 C32 1.491(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C39 1.433(8) . ?
C33 C34 1.375(8) . ?
C33 H33 0.9500 . ?
C34 C40 1.412(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(10) . ?
C35 C40 1.427(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.425(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(8) . ?
C41 C42 1.514(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C49 1.431(7) . ?
C43 C44 1.358(8) . ?
C43 H43 0.9500 . ?
C44 C50 1.409(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(9) . ?
C45 C50 1.407(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.361(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.416(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.425(7) . ?
C51 C52 1.504(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C59 1.429(7) . ?
C53 C54 1.353(8) . ?
C53 H53 0.9500 . ?
C54 C60 1.405(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(10) . ?
C55 C60 1.426(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.367(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.427(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.413(9) . ?
C61 C62 1.434(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.422(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.433(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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 Mn1 O1 Mn2 2.18(17) . . . . ?
N3 Mn1 O1 Mn2 -92.01(17) . . . . ?
N4 Mn1 O1 Mn2 92.71(17) . . . . ?
N2 Mn1 O1 Mn2 -179.84(16) . . . . ?
O2 Mn2 O1 Mn1 -2.13(17) . . . . ?
N5 Mn2 O1 Mn1 166.75(16) . . . . ?
N7 Mn2 O1 Mn1 91.02(16) . . . . ?
N8 Mn2 O1 Mn1 -119.15(17) . . . . ?
O1 Mn1 O2 Mn2 -2.20(18) . . . . ?
N3 Mn1 O2 Mn2 94.92(17) . . . . ?
N4 Mn1 O2 Mn2 -102.69(17) . . . . ?
N1 Mn1 O2 Mn2 176.08(16) . . . . ?
O1 Mn2 O2 Mn1 2.12(17) . . . . ?
N6 Mn2 O2 Mn1 -179.21(17) . . . . ?
N5 Mn2 O2 Mn1 -89.6(9) . . . . ?
N7 Mn2 O2 Mn1 -98.88(17) . . . . ?
N8 Mn2 O2 Mn1 90.03(19) . . . . ?
C11 N1 C1 C2 -119.9(4) . . . . ?
C21 N1 C1 C2 113.4(5) . . . . ?
Mn1 N1 C1 C2 -2.9(5) . . . . ?
C3 N2 C2 C9 -3.1(8) . . . . ?
Mn1 N2 C2 C9 173.7(4) . . . . ?
C3 N2 C2 C1 177.4(5) . . . . ?
Mn1 N2 C2 C1 -5.8(6) . . . . ?
N1 C1 C2 N2 5.7(7) . . . . ?
N1 C1 C2 C9 -173.8(5) . . . . ?
C2 N2 C3 C4 4.0(8) . . . . ?
Mn1 N2 C3 C4 -172.4(4) . . . . ?
N2 C3 C4 C10 -1.1(9) . . . . ?
C10 C5 C6 C7 -2.7(10) . . . . ?
C5 C6 C7 C8 1.0(10) . . . . ?
C6 C7 C8 C9 1.5(9) . . . . ?
N2 C2 C9 C8 -176.8(5) . . . . ?
C1 C2 C9 C8 2.7(8) . . . . ?
N2 C2 C9 C10 -0.6(8) . . . . ?
C1 C2 C9 C10 178.8(5) . . . . ?
C7 C8 C9 C2 174.0(5) . . . . ?
C7 C8 C9 C10 -2.2(9) . . . . ?
C6 C5 C10 C4 -177.3(6) . . . . ?
C6 C5 C10 C9 2.0(9) . . . . ?
C3 C4 C10 C5 176.7(6) . . . . ?
C3 C4 C10 C9 -2.6(9) . . . . ?
C2 C9 C10 C5 -175.9(5) . . . . ?
C8 C9 C10 C5 0.4(8) . . . . ?
C2 C9 C10 C4 3.4(8) . . . . ?
C8 C9 C10 C4 179.7(5) . . . . ?
C21 N1 C11 C12 -152.9(4) . . . . ?
C1 N1 C11 C12 81.1(5) . . . . ?
Mn1 N1 C11 C12 -39.7(4) . . . . ?
C13 N3 C12 C19 4.1(8) . . . . ?
Mn1 N3 C12 C19 -173.9(4) . . . . ?
C13 N3 C12 C11 -179.1(4) . . . . ?
Mn1 N3 C12 C11 2.9(6) . . . . ?
N1 C11 C12 N3 25.6(6) . . . . ?
N1 C11 C12 C19 -157.6(5) . . . . ?
C12 N3 C13 C14 -2.4(8) . . . . ?
Mn1 N3 C13 C14 175.4(4) . . . . ?
N3 C13 C14 C20 -0.7(8) . . . . ?
C20 C15 C16 C17 0.5(10) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C17 C18 C19 C12 -178.6(5) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
N3 C12 C19 C18 175.1(5) . . . . ?
C11 C12 C19 C18 -1.3(8) . . . . ?
N3 C12 C19 C20 -2.6(7) . . . . ?
C11 C12 C19 C20 -179.1(5) . . . . ?
C16 C15 C20 C14 178.4(6) . . . . ?
C16 C15 C20 C19 -1.0(9) . . . . ?
C13 C14 C20 C15 -177.4(5) . . . . ?
C13 C14 C20 C19 2.0(8) . . . . ?
C18 C19 C20 C15 1.2(8) . . . . ?
C12 C19 C20 C15 179.0(5) . . . . ?
C18 C19 C20 C14 -178.3(5) . . . . ?
C12 C19 C20 C14 -0.4(7) . . . . ?
C11 N1 C21 C22 155.2(4) . . . . ?
C1 N1 C21 C22 -78.9(5) . . . . ?
Mn1 N1 C21 C22 41.5(4) . . . . ?
C23 N4 C22 C29 -3.8(8) . . . . ?
Mn1 N4 C22 C29 175.9(4) . . . . ?
C23 N4 C22 C21 -179.8(5) . . . . ?
Mn1 N4 C22 C21 -0.2(6) . . . . ?
N1 C21 C22 N4 -28.7(6) . . . . ?
N1 C21 C22 C29 155.4(5) . . . . ?
C22 N4 C23 C24 2.6(8) . . . . ?
Mn1 N4 C23 C24 -177.1(4) . . . . ?
N4 C23 C24 C30 -0.4(9) . . . . ?
C30 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 0.9(11) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
N4 C22 C29 C30 2.8(8) . . . . ?
C21 C22 C29 C30 178.4(5) . . . . ?
N4 C22 C29 C28 -176.8(5) . . . . ?
C21 C22 C29 C28 -1.2(8) . . . . ?
C27 C28 C29 C22 -179.6(5) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C23 C24 C30 C29 -0.5(9) . . . . ?
C23 C24 C30 C25 179.3(6) . . . . ?
C22 C29 C30 C24 -0.6(8) . . . . ?
C28 C29 C30 C24 179.0(5) . . . . ?
C22 C29 C30 C25 179.6(5) . . . . ?
C28 C29 C30 C25 -0.8(8) . . . . ?
C26 C25 C30 C24 -178.9(6) . . . . ?
C26 C25 C30 C29 0.9(9) . . . . ?
C41 N5 C31 C32 -107.4(5) . . . . ?
C51 N5 C31 C32 130.7(5) . . . . ?
Mn2 N5 C31 C32 12.3(6) . . . . ?
C33 N6 C32 C39 -1.8(8) . . . . ?
Mn2 N6 C32 C39 -172.6(4) . . . . ?
C33 N6 C32 C31 177.6(5) . . . . ?
Mn2 N6 C32 C31 6.8(6) . . . . ?
N5 C31 C32 N6 -13.3(7) . . . . ?
N5 C31 C32 C39 166.1(5) . . . . ?
C32 N6 C33 C34 -0.3(8) . . . . ?
Mn2 N6 C33 C34 169.6(4) . . . . ?
N6 C33 C34 C40 0.5(9) . . . . ?
C40 C35 C36 C37 -0.5(11) . . . . ?
C35 C36 C37 C38 -1.1(12) . . . . ?
C36 C37 C38 C39 1.1(10) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C37 C38 C39 C32 -179.1(6) . . . . ?
N6 C32 C39 C40 3.8(8) . . . . ?
C31 C32 C39 C40 -175.6(5) . . . . ?
N6 C32 C39 C38 -176.6(5) . . . . ?
C31 C32 C39 C38 4.0(8) . . . . ?
C38 C39 C40 C34 176.8(6) . . . . ?
C32 C39 C40 C34 -3.6(9) . . . . ?
C38 C39 C40 C35 -2.1(9) . . . . ?
C32 C39 C40 C35 177.5(6) . . . . ?
C33 C34 C40 C39 1.5(9) . . . . ?
C33 C34 C40 C35 -179.6(6) . . . . ?
C36 C35 C40 C39 2.1(10) . . . . ?
C36 C35 C40 C34 -176.8(6) . . . . ?
C51 N5 C41 C42 -162.5(4) . . . . ?
C31 N5 C41 C42 74.8(5) . . . . ?
Mn2 N5 C41 C42 -43.9(5) . . . . ?
C43 N7 C42 C49 2.8(8) . . . . ?
Mn2 N7 C42 C49 -176.4(4) . . . . ?
C43 N7 C42 C41 -179.7(5) . . . . ?
Mn2 N7 C42 C41 1.2(6) . . . . ?
N5 C41 C42 N7 28.0(6) . . . . ?
N5 C41 C42 C49 -154.5(5) . . . . ?
C42 N7 C43 C44 -2.0(8) . . . . ?
Mn2 N7 C43 C44 177.0(4) . . . . ?
N7 C43 C44 C50 -0.8(8) . . . . ?
C50 C45 C46 C47 -0.9(10) . . . . ?
C45 C46 C47 C48 0.8(11) . . . . ?
C46 C47 C48 C49 -0.1(10) . . . . ?
C47 C48 C49 C50 -0.6(9) . . . . ?
C47 C48 C49 C42 -178.3(6) . . . . ?
N7 C42 C49 C48 177.0(5) . . . . ?
C41 C42 C49 C48 -0.3(8) . . . . ?
N7 C42 C49 C50 -0.8(8) . . . . ?
C41 C42 C49 C50 -178.1(5) . . . . ?
C46 C45 C50 C44 -179.4(6) . . . . ?
C46 C45 C50 C49 0.2(9) . . . . ?
C43 C44 C50 C45 -177.6(6) . . . . ?
C43 C44 C50 C49 2.7(8) . . . . ?
C48 C49 C50 C45 0.5(8) . . . . ?
C42 C49 C50 C45 178.4(5) . . . . ?
C48 C49 C50 C44 -179.8(5) . . . . ?
C42 C49 C50 C44 -1.9(8) . . . . ?
C41 N5 C51 C52 163.1(4) . . . . ?
C31 N5 C51 C52 -73.2(5) . . . . ?
Mn2 N5 C51 C52 44.4(5) . . . . ?
C53 N8 C52 C59 -2.5(8) . . . . ?
Mn2 N8 C52 C59 168.7(4) . . . . ?
C53 N8 C52 C51 178.8(5) . . . . ?
Mn2 N8 C52 C51 -10.0(6) . . . . ?
N5 C51 C52 N8 -21.8(7) . . . . ?
N5 C51 C52 C59 159.5(5) . . . . ?
C52 N8 C53 C54 0.9(9) . . . . ?
Mn2 N8 C53 C54 -168.6(4) . . . . ?
N8 C53 C54 C60 0.5(9) . . . . ?
C60 C55 C56 C57 -0.3(11) . . . . ?
C55 C56 C57 C58 0.4(11) . . . . ?
C56 C57 C58 C59 -0.3(10) . . . . ?
C57 C58 C59 C60 0.2(9) . . . . ?
C57 C58 C59 C52 179.5(6) . . . . ?
N8 C52 C59 C60 2.6(8) . . . . ?
C51 C52 C59 C60 -178.8(5) . . . . ?
N8 C52 C59 C58 -176.8(5) . . . . ?
C51 C52 C59 C58 1.8(9) . . . . ?
C53 C54 C60 C59 -0.4(9) . . . . ?
C53 C54 C60 C55 178.0(6) . . . . ?
C58 C59 C60 C54 178.4(6) . . . . ?
C52 C59 C60 C54 -1.1(8) . . . . ?
C58 C59 C60 C55 -0.1(9) . . . . ?
C52 C59 C60 C55 -179.5(6) . . . . ?
C56 C55 C60 C54 -178.2(6) . . . . ?
C56 C55 C60 C59 0.2(10) . . . . ?
